*HEADER    METAL BINDING PROTEIN                   17-DEC-98   1B4C              
*TITLE     SOLUTION STRUCTURE OF RAT APO-S100B USING DIPOLAR COUPLINGS           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: S-100 PROTEIN, BETA CHAIN;                                 
*COMPND   3 CHAIN: A, B;                                                         
*COMPND   4 SYNONYM: S100B, S100BETA;                                            
*COMPND   5 ENGINEERED: YES;                                                     
*COMPND   6 OTHER_DETAILS: S100B IS A HOMODIMER OF S100BETA SUBUNITS             
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS;                              
*SOURCE   3 ORGANISM_COMMON: RAT;                                                
*SOURCE   4 GENE: S100BETA FROM RATTUS NORVEGICUS (RAT);                         
*SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   6 EXPRESSION_SYSTEM_STRAIN: HMS174(DE3);                               
*SOURCE   7 EXPRESSION_SYSTEM_PLASMID: PET11B;                                   
*SOURCE   8 OTHER_DETAILS: SEE MAIN REFERENCE                                    
*KEYWDS    S100BETA, S100B, NMR, DIPOLAR COUPLINGS, EF-HAND, S100                
*KEYWDS   2 PROTEIN, CALCIUM- BINDING PROTEIN, FOUR-HELIX BUNDLE, THREE-         
*KEYWDS   3 DIMENSIONAL STRUCTURE, SOLUTION STRUCTURE                            
*EXPDTA    NMR, 21 STRUCTURES                                                    
*AUTHOR    D.J.WEBER, A.C.DROHAT, N.TJANDRA, D.M.BALDISSERI                      
*REVDAT   3   28-JAN-00 1B4C    1       JRNL                                     
*REVDAT   2   29-DEC-99 1B4C    4       HEADER COMPND REMARK JRNL                
*REVDAT   2 2                   4       ATOM   SOURCE SEQRES                     
*REVDAT   1   30-DEC-98 1B4C    0                                                

!Note 1:  number in parentheses are number of contours seen at lvl=0.02 of NOESY-HMQC
!         for weak peaks and at lvl=0.1 for others
!         Nilges et al. Biopolymers 29, 813-822, (1990).

!note 2:  Naming- upfield = >  , downfield = <
!               previous naming was downfield "1" and upfield "2"
!         Two beta protons are named downfield beta proton, hb1, 
!           and upfield beta proton, hb2; if degenerate, then hb*.
!         For CH3 protons the protons hb11,hb12,hb13 and hb21,hb22,hb23.
!           If degenerate, use hb1* for the downfield and hb2* for the upfield.            
!         Gamma, delta, epsilon, and eta, protons were treated in a similar manner.

 
!note 3a: Pseudo-corrections - NOT USED as of noe10.tbl, swith to sum averaging - ACD 971126
!          (a) CH3 groups add 1.0 A to the upper limit
!          (b) CH2 group with degenerate protons add 1.0 A to the upper limit
!          (c) degenerate CH3 groups for V, L add 1.7 A to the upper limit
!          (d) aromatics add 2.3 A to the upper limit


!Conditions for 3D 100 ms NOESY-HSQC
!contour level = 0.1
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contour)       = 1.8 0 0.9 (0 to 2.7 angstroms)
!strong noe (>10 contour)       = 1.8 0 1.1 (0 to 2.9 angstroms for hn)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.7 (0 to 3.5 angstroms for hns)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)

!residue (nh- ppm) arbitrary assignment

!        (destination residue) (origin residue)
!assign (segid="sbm1" and resid  and name hn) (segid="sbm1" and resid  and name hn)
!       {s-m-w, dest'n ppm, # contours,correction}
!order:
!       intraresidue
!       sequentials
!       medium range
!       long range ordered by dest'n ppm value   
!       notes about questions


!Definitions of codes for commenting out NOEs
! !I!: all intraresidue NOEs commented out
! !viol!: comment out b/c violation in xplor run(s)
! !R!: redundant; weaker of two removed, if equal # levels first appearing removed
! !amb!: ambiguous and may not necessarily be resolved from any NOESY spectra


!*******************************************************************************************
!**** DATA FROM 3D 13C-EDITED AND 4D 13C,13C-EDITED NOESY SPECTRA **************************
!*******************************************************************************************
!All parameters not mentioned here are same for the 13C-edited NOESY
!
!Conditions for 3D 13C-edited NOESY-HSQC
!contour level = 0.2
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contours)      = 1.8 0 0.9 (0 to 2.7 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!*******************************************************************************************





!Ser 1a
!(nh-10.23; n= 121.93 ppm) hn104 no sidechain peaks in 3D TOCSY

!INTRA
!I assign (segid="sbm1" and resid 1 and name ha) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 1 and name ha) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
!       {vw, 4.66d, , 0}                 

!amb assign (segid="sbm1" and resid 1 and name hb) (segid="sbm1" and resid 1 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 1 and name hb) (segid="sbm2" and resid 1 and name hn) 1.8 0 ?
!       {, , , }

!Ser 1b (nh-9.95ppm; n= 120.73) hn108
!NOTES 3D NOESY: noesy100-115 61 30
!       no sidechain peaks in 3D TOCSY
!       sc NOEs at 4.33, 2.27, 1.84, 1.73
!       NN,  98, could ovlp nn+2
!       N+2 (hn70/hn71) 98
!       N+3 (hn55) 128
!       N+4 (hn26) 112
!NOTES 4D CN: signals stronger in 4D than 3D as exected in range of H2O





!Glu 2

!INTRA
assign (segid="sbm1" and resid 2 and name ha) (segid="sbm1" and resid 2 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 2 and name ha) (segid="sbm2" and resid 2 and name hn) 1.8 0 1.7
!       {m, 4.04, 8}

assign (segid="sbm1" and resid 2 and name hb*) (segid="sbm1" and resid 2 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 2 and name hb*) (segid="sbm2" and resid 2 and name hn) 1.8 0 1.1
!       {s, 2.08, 10}
!
!assign (segid="sbm1" and resid 2 and name hg*) (segid="sbm1" and resid 2 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 2 and name hg*) (segid="sbm2" and resid 2 and name hn) 1.8 0 1.7
!       {m?, 2.46, 10}

!remove 1ha-2hn b/c dispersive and very weak in 3d

!NOTES 3D NOESY
!       (nh- 8.93ppm; n= 120.7) hn62
!       noesy100- 202 98 30
!       NN (hn70), 8.94, could ovlp hn62
!       NN+2 (hn55) 129
!       NN+3 (hn24/hn26?), 113
!NOTES 4D CN: Y= S1 or F43





!Leu 3a
!INTRA
assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.7
!       {m, 4.04, 9, 0}

!S assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.4
!S assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.4
!       {d', m, 4.04, 10?, 2.9, amb ovlp 10ha} shows in 3D and 4D

assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.1
!       {b<, s, 1.89, 11ov?, 0.6}

!S assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.7
!S assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.7
!       {b>, m?, 1.75, 10, 0} ovlp? 39hb* at 1.73

!amb assign (segid="sbm1" and resid 3 and name hg) (segid="sbm1" and resid 3 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hg) (segid="sbm2" and resid 3 and name hn) 1.8 0 4.2
!       {vw, 1.54, 1, 0, amb}, not sure if hg @ 1.21 or 1.54, think 1.54 based on 4Dcc for hd1&2

!S assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm1" and resid 3 and name hn) 1.8 0 3.2
!S assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm2" and resid 3 and name hn) 1.8 0 3.2
!       {d', w, 0.99, 3, 2.9}

!S assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm1" and resid 3 and name hn) 1.8 0 3.2
!S assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm2" and resid 3 and name hn) 1.8 0 3.2
!       {d'', w, 0.75, 3, 2.9, amb}

!NOTES 3D NOESY: noesy100- 201 98 29
!       ovlps hn62(E2) in 1H and one 15N plane away
!       NN (hn55) 129, ovlps hn62(E2)
!       (nh- 8.94; n= 121.37) hn70

!Leu 3b (nh- 9.01ppm) hn73
!NOTES 3D NOESY: noesy100- 194 95 28
!       NN (hn35) 7.76ppm, vw(9), 142
!NOTES 4D CN: could not find

!Leu 3c (nh- 8.92; n= 121.62) hn71
!       overlaps L3a in 1H and 15N in 3D





!Glu 4a

!INTRA
!I assign (segid="sbm1" and resid 4 and name ha) (segid="sbm1" and resid 4 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 4 and name ha) (segid="sbm2" and resid 4 and name hn) 1.8 0 3.2
!       {w, 3.27, 5, 0}

assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm1" and resid 4 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm2" and resid 4 and name hn) 1.8 0 1.7
!       {m, 2.24, 8ov, 1}, E4ahn at 2.24 seen by E4bhn also

!amb assign (segid="sbm1" and resid 4 and name hg*??) (segid="sbm1" and resid 4 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 4 and name hg*??) (segid="sbm2" and resid 4 and name hn) 1.8 0 3.2
!       {w, 2.43, 6, 1.0, amb}


!NOTES 3D NOESY: noesy100-273 129 31 
!       NN-1 (hn70/71) 98, could ovlp nn-2
!       NN-2 (hn62),  could ovlp nn-1
!Glu 4b (nh- 7.73ppm; n= 118.47) hn35
!NOTES 3D NOESY: noesy100- 305 142 33 
!       K5 NN (hn30) 7.89ppm, (~3), ~137 ovlps E4b hn35
!NOTES 4D CN: could not find ha=3.33





!Lys 5a

!INTRA
assign (segid="sbm1" and resid 5 and name ha) (segid="sbm1" and resid 5 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 5 and name ha) (segid="sbm2" and resid 5 and name hn) 1.8 0 1.7
!       {m, 3.90, 7, 0}

assign (segid="sbm1" and resid 5 and name hb*) (segid="sbm1" and resid 5 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 5 and name hb*) (segid="sbm2" and resid 5 and name hn) 1.8 0 1.1
!       {s, 1.89, 11, 1}

!assign (segid="sbm1" and resid 5 and name hg*) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 5 and name hg*) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
!       {w, 1.43, 3, 1}

assign (segid="sbm1" and resid 5 and name hd*) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 5 and name hd*) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
!       {w?, 1.65 ovlp 6hb*?, 11, 1}

!I assign (segid="sbm1" and resid 5 and name he*) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 5 and name he*) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
!       {vw, 2.90, 5*, 1}


!NOTES 3D NOESY: noesy100- 233 112 35
!       (nh- 8.57ppm; n= 117.59) hn24; multiple with hn26 and hn30 
!       A6a NN (hn83) 131, could ovlp nn-1
!       NN-2 (hn70/71) 97, could ovlp NN-3, not ovlpd in hn70/71 strip
!       NN-3 (hn62) 97, could ovlp NN-2

!Lys5c (nh- 8.51ppm; n= 117.59) hn26
!3D NOESY: noesy100- 238 114 35  
!       NN-1 (hn55), could ovlp nn 
!       NN (hn83)  131, could ovlp nn-1
!       NN-2 (hn70/71) 98, could ovlp NN-3
!       NN-3 (hn62) 98, could ovlp NN-2 
!4D CN: 1.65 may be hd and hg

!Lys 5b (nh- 7.88ppm; n= 118.15) hn30
!NOTES 3D NOESY: noesy100- 292 137 34  





!Ala 6a

!INTRA
!I assign (segid="sbm1" and resid 6 and name ha) (segid="sbm1" and resid 6 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 6 and name ha) (segid="sbm2" and resid 6 and name hn) 1.8 0 3.2
!       {w, 4.28, 5, 0}

assign (segid="sbm1" and resid 6 and name hb*) (segid="sbm1" and resid 6 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 6 and name hb*) (segid="sbm2" and resid 6 and name hn) 1.8 0 1.1
!       {s, 1.67, 18, 1.1} could have inter contribution from A9hb*


!NOTES 3D NOESY: noesy100- 279 131 26
!       aN-2 (hn55) 3.3ppm,~304, ovlpd w/another peak

!Ala 6b (nh- 8.18ppm) hn82
!NOTES 3D NOESY: noesy100- 267 126 26
!       M7 NN (hn8) 8.33ppm, (2), 121 could ovlp V8 nn+2
!       K5 aN-1 (hn30) 4.01ppm, (2), 280 could ovlp an-3,an-4
!       V8 NN+2 (hn42) 8.34ppm, (), could ovlp M7 nn
!       L3b aN-3 (hn70/71) 4.01ppm, (2), 280 could ovlp an-1/-4
!       E2 aN-4 (hn62) 4.01ppm, (2), 280 could ovlp an-1/-3
!NOTES 4D CN: could not find





!Met 7

!INTRA
!I assign (segid="sbm1" and resid 7 and name ha) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 7 and name ha) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
!       {w, 4.80, 3, 0} 

assign (segid="sbm1" and resid 7 and name ha) (segid="sbm1" and resid 7 and name he*) 1.8 0 2.4
assign (segid="sbm2" and resid 7 and name ha) (segid="sbm2" and resid 7 and name he*) 1.8 0 2.4
!       {mw, 4.75, 8, 1.5}

assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm1" and resid 7 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm2" and resid 7 and name hn) 1.8 0 1.1
!       {b<, s?, 2.54, 12?, 0.6} 

!RS assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm1" and resid 7 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm2" and resid 7 and name hn) 1.8 0 1.7
!       {b>, m, 2.11, 8, 0}

!I assign (segid="sbm1" and resid 7 and name hg*) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 7 and name hg*) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
!       {w, 2.85, 6, 1.0, cn}


!NOTES 3D NOESY
!       noesy100- 254 121 39
!       (nh- 8.33ppm; n= 115.25) hn8 close to hn9[N38], L44d&e
!       V8 NN (hn43) 114, could ovlp K5 nn-2, as well as L44,N38
!       K5 bN-1 (hn83) 365, ovlps L44hb and hg
!       K5 NN-2  (hn24), could ovlp nn, as well as L44,N38
!       A9 NN+2 9 (hn81) 140, could ovlp hn[9]N38 nn-1[13]
!       L3 aN-4 (hn70) (9/3), 279, could ovlp other peaks hn9[N38]an-4, ha12[L44a], ha10[L44]
!NOTES 4D CN
!       same coordinates as N38
!       ha dispersive in 3D 5 ctrs in 4D go with 3




!Val 8a

!INTRA
!I assign (segid="sbm1" and resid 8 and name ha) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 8 and name ha) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
!       {w, 3.52, 6, 0}

assign (segid="sbm1" and resid 8 and name hb) (segid="sbm1" and resid 8 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 8 and name hb) (segid="sbm2" and resid 8 and name hn) 1.8 0 1.1
!       {s, 2.24, 10, 0}

!assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm1" and resid 8 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm2" and resid 8 and name hn) 1.8 0 1.1
!       {g<, s, 1.24, 10, 2.2}

!I assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
!       {g>, w, 0.97, 6, 2.2}


!NOTES 3D NOESY: noesy100- 239 113 33
!       (nh- 8.50ppm; n= 199.20) hn43 
!       NN-1 (hn8) 8.33, 121, could ovlp NN+2
!       NN+2 (hn52) 8.29, could ovlp nn-1
!       aN-3 (hn24) 3.90ppm, ovlps hn40[E67] an-1/an-3, but it's real
!NOTES 4D CN: V8 is in same cube as E67
!
!Val 8b (nh- 8.34ppm; n= 119.20) hn42, wkr than hn43
!NOTES 3D NOESY: noesy100- 253 120 32
!       NN-1 (hn) 8.33ppm, (),could ovlp hn42
!       NN+2 (hn65) 8.4ppm, (), could ovlp hn42 





!Ala 9

!INTRA
!I assign (segid="sbm1" and resid 9 and name ha) (segid="sbm1" and resid 9 and name hn) 1.8 0 1.5
!I assign (segid="sbm2" and resid 9 and name ha) (segid="sbm2" and resid 9 and name hn) 1.8 0 1.5
!       {m?, 4.28, 7?, 0}

assign (segid="sbm1" and resid 9 and name hb*) (segid="sbm1" and resid 9 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 9 and name hb*) (segid="sbm2" and resid 9 and name hn) 1.8 0 1.1
!       {s, 1.65, 11, 1.1}


!NOTES 3D NOESY:
!       noesy100- 307 143 27
!       (nh- 7.71ppm; n= 122.98) hn81
!       V8a or b NN-1 (hn43) 114, could ovlp nn+2
!       L10 or b NN (hn52) 8.31ppm,, 122, could ovlp nn-2
!       M7 NN-2 (hn8) 8.33ppm, could ovlp nn
!       I11 NN+2 (hn65) 8.4ppm, could ovlp nn-1





!Leu 10a

!INTRA
!I assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.7
!       {m, 4.12, 9, 0}

!I assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 10 and name hd*) 1.8 0 0.9
!I assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 10 and name hd*) 1.8 0 0.9
!       {d'', s, 4.12, >10}

assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.1
!       {s, 2.52, 10, 0.6}

!I assign (segid="sbm1" and resid 10 and name hg?) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 10 and name hg?) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.7
!       {m, 2.00, 12, 0, amb}, not sure which is 10hg, above or below

!I assign (segid="sbm1" and resid 10 and name hg?) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 10 and name hg?) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.7
!       {m, 1.81, ?, 0}

!I assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
!       {d', w, 1.08, 6, 2.9}

!I assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
!       {d'', w, 1.02, 5, 2.9}


!NOTES 3D NOESY: noesy100- 257 122 32
!       Leu 10a (nh- 8.29ppm; n= 119.76) hn52; strgr of the pair in the HSQC
!       Leu 10b (nh- 8.26ppm; n= 119.60) hn48





!Ile 11a

!INTRA
!I assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 11 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 11 and name hn) 1.8 0 4.2
!       {vw, 3.39, 2, 0}

assign (segid="sbm1" and resid 11 and name hb) (segid="sbm1" and resid 11 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 11 and name hb) (segid="sbm2" and resid 11 and name hn) 1.8 0 1.7
!       {m, 1.67, 8, 0}

!amb assign (segid="sbm1" and resid 11 and name hg1*) (segid="sbm1" and resid 11 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 11 and name hg1*) (segid="sbm2" and resid 11 and name hn) 1.8 0 ?
!       {, 1.81, ?, ?}

!amb assign (segid="sbm1" and resid 11 and name hd*) (segid="sbm1" and resid 11 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name hd*) (segid="sbm2" and resid 11 and name hn) 1.8 0 4.2
!       {vw, 0.12, 2ov, 1.5, amb}

!amb assign (segid="sbm1" and resid 11 and name hg2*) (segid="sbm1" and resid 11 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name hg2*) (segid="sbm2" and resid 11 and name hn) 1.8 0 4.2
!       {vw, 0.15, 2ov, 1.5, amb}


!NOTES 3D NOESY: noesy100- 246 117 29
!       Ile 11a (nh- 8.44ppm; n= 121.21) hn65 close to hn67 (V13), but wkr than hn67
!       Ile 11b (nh- 8.39ppm; n= 121.21) hn65a, wkr than hn65
!       NN (hn) 8.1ppm, (), could be ovlpd
!       NN-1 (hn) 8.2ppm, (), could be ovlpd

!NOTES 4D CN: too weak





!Asp 12

!INTRA
!I assign (segid="sbm1" and resid 12 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 12 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 4.26, 6*, 0}

assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 12 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 12 and name hn) 1.8 0 1.1
!       {b<, s, 2.90, 9/~20, 0.6}

!RS assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 12 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 12 and name hn) 1.8 0 1.7
!       {b>, m, 2.81, 7/~20, 0.6}


!NOTES 3D NOESY: noesy100- 269 127 30
!       Illhb could also be K26hb*
!        (nh- 8.15ppm; n= 120.73) hn64; in NOESY seems to have vw mult peak





!Val 13

!INTRA
assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.1
!       {s, 3.82, 10, 0}

assign (segid="sbm1" and resid 13 and name hb) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 13 and name hb) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.1
!       {s, 2.30, 13, 0}

!assign (segid="sbm1" and resid 13 and name hg2*) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 13 and name hg2*) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.1
!       {s, 1.21, 15, 2.7}


!NOTES 3D NOESY
!       (nh- 8.41ppm) hn67
!       noesy100- 248 118 29
!       F14 NN (hn50) 8.4ppm, could ovlp w/hn[67]- assumed f14hn-acd
!       I11 NN-2 (hn65) 8.4ppm, could ovlp w/hn[67]
!NOTES HNH (clvl=0.1): 119.68 (7) F14 and 120.73 D12





!Phe 14a
!Phe 14b

!INTRA
assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.5
assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.5
!       {m, 3.52, 9, 0}

!RS assign (segid="sbm1" and resid 14 and name hb*) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 14 and name hb*) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.7
!       {m, 3.14, 9, 1.0}

assign (segid="sbm1" and resid 14 and name hb*) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 14 and name hb*) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.1
!       {s, 2.68, 10, 0.6}

assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
!       {w, 6.24, 3, 2.4}

!amb assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
!       {w, 7.11, 5, 2.4}, could be to F73he* also

!NOTES 3D NOESY: noesy100- ~244 117 31
!       V13 NN-1 ovlps diag
!       D12 NN-2 (hn64) 8.17ppm very weak but seems to be there
!NOTES 4D CN
!       an-4 or G66 4.15 in 3D and 4.17 in 4D, 13C goes w/G66 not an-4 sofrom another cube ?
!       Phe 14a (nh- 8.47ppm; n= 119.76) hn50 strgr of the pair 
!       Phe 14b (nh- 8.43ppm; n= 119.84) hn51





!His 15

!INTRA
!I assign (segid="sbm1" and resid 15 and name ha) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 15 and name ha) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
!       {vw, 5.15, 7*, 0}

assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 15 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 15 and name hn) 1.8 0 1.7
!       {m?, 3.20, 4, 0.6} med-stg relative to diagonal

!RS assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 15 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 15 and name hn) 1.8 0 1.7
!       {m?, 3.09, 4, 0.6} med-stg relative to diagonal

!NOTES 3D NOESY: noesy100- 219 106 35
!       bN-1 (hn50) 3.14ppm, (4/2), ovlps beta2
!       NN-2 (hn67) 8.4ppm, could ovlp NN-1 
!       (nh- 8.74ppm; n= 117.42) hn109 - VERY WEAK SIGNAL FOR 3D AND 4D





!Gln 16

!INTRA
assign (segid="sbm1" and resid 16 and name ha) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.5
assign (segid="sbm2" and resid 16 and name ha) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.5
!       {m, 3.82, 8, 0} 

assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.1
!       {b<, s?, 2.41, 15/>10, 0.6, cn} 

!R assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.1
!       {b>, s?, 2.14, 16/>10, 0, cn} 

!assign (segid="sbm1" and resid 16 and name hg*) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.5
!assign (segid="sbm2" and resid 16 and name hg*) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.5
!       {g', m, 2.47, 10/9, 0, cn} 

!R assign (segid="sbm1" and resid 16 and name hg*) (segid="sbm1" and resid 16 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 16 and name hg*) (segid="sbm2" and resid 16 and name hn) 1.8 0 3.2
!       {g'', w?, 2.22, 9/7, 0, cn} 

!I assign (segid="sbm1" and resid 16 and name he2*) (segid="sbm1" and resid 16 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 16 and name he2*) (segid="sbm2" and resid 16 and name hn) 1.8 0 4.2
!       {e2', vw, 7.11, 5*, 1.0} 

!I assign (segid="sbm1" and resid 16 and name he2*) (segid="sbm1" and resid 16 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 16 and name he2*) (segid="sbm2" and resid 16 and name hn) 1.8 0 4.2
!       {e2'', vw, 6.78, *, 1.0} 

!NOTES 3D NOESY: noesy100- 255 120 27
!       F14 NN-2 (hn50) 8.4ppm, (),could ovlp diag
!       (nh- 8.32ppm; n= 122.25) hn75; close in 15n/1H to hn74(E72)





!Tyr 17

!INTRA
assign (segid="sbm1" and resid 17 and name ha) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 17 and name ha) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.1
!       {s, 4.15, 10, 0}

assign (segid="sbm1" and resid 17 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 17 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.1
!       {s, 2.65, >10, 1}

!I assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 17 and name hb*) 1.8 0 3.2
!I assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 17 and name hb*) 1.8 0 3.2
!       {w, 7.30, 6, 3.4}

!amb assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.7
!       {m?, 7.30, ovlps 17hn, 2.4}

!SD? assign (segid="sbm1" and resid 17 and name he*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 17 and name he*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 6.68, 2, 2.4}

!NOTES 3D NOESY (nh- 7.37ppm; n= 115.73) hn14
!       noesy100- 336 156 38
!       aN-2 (hn109) 5.15ppm, other signals are present in 4D CN at 5.1 that aren't H15
!NOTES 4D CN
!       aN-1 (hn75) 3.82ppm is only 1 contour
!       not all Y17 peaks optimize at one 15N value
!       Q16hg2 could alos be M79hb1





!Ser 18

!INTRA
!I assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
!       {w, 4.01, 5*, 0}

!I assign (segid="sbm1" and resid 18 and name hb*) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 18 and name hb*) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
!       {w, 3.49, 3*, 1}

!? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 18 and name hn) 1.8 0 ?
!? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 18 and name hn) 1.8 0 ?
!       {vw, 2.38, 6*, ?}, Q16hb1 2.41, E31hg* 2.35 (E31hg* not see pk @ 9.64), or Y17hb2?

!NOTES 3D NOESY: noesy100- 140 72 29
!       (nh- 9.64ppm; n= 121.37) hn112  vwk peak, may be multiple
!       seems to have mult peaks in NOESY 9.66, 9.63, 9.60
!       aN-4 (hn50) 3.49ppm, could ovlp beta
!NOTES 4D CN - too weak






!Gly 19

!INTRA
assign (segid="sbm1" and resid 19 and name ha*) (segid="sbm1" and resid 19 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 19 and name ha*) (segid="sbm2" and resid 19 and name hn) 1.8 0 1.7
!       {s, 3.98, 8, 1.0} looks stg relative to diagonal ?

!RS assign (segid="sbm1" and resid 19 and name ha*) (segid="sbm1" and resid 19 and name hn) 1.8 0 1.1
!RS assign (segid="sbm2" and resid 19 and name ha*) (segid="sbm2" and resid 19 and name hn) 1.8 0 1.1
!       {s, 3.71, 8, 1.0} looks stg relative to diagonal ?


!AMB
!amb/art assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
!       {vw, 2.38, 3*, 1.0, amb}, could be 16hb1 2.41 ?, 31hg* at 2.35

!NOTES 3D NOESY: noesy100- 280 132 51
!       S18 aN-1 (hn112) 3.9ppm, could ovlp alpha1
!       (nh- 8.02ppm; n= 107.28) hn1, may be multiple





!Arg 20

!INTRA
assign (segid="sbm1" and resid 20 and name ha) (segid="sbm1" and resid 20 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 20 and name ha) (segid="sbm2" and resid 20 and name hn) 1.8 0 1.7
!       {s, 3.96, 10, stg in 4d}

assign (segid="sbm1" and resid 20 and name hb*) (segid="sbm1" and resid 20 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 20 and name hb*) (segid="sbm2" and resid 20 and name hn) 1.8 0 1.7
!       {s, 1.86, >10, 1}

!assign (segid="sbm1" and resid 20 and name hg*) (segid="sbm1" and resid 20 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 20 and name hg*) (segid="sbm2" and resid 20 and name hn) 1.8 0 1.7
!       {g', m, 1.78, 10, cn}

!RS assign (segid="sbm1" and resid 20 and name hg*) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 20 and name hg*) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
!       {w, 1.59, 6}

!I assign (segid="sbm1" and resid 20 and name hd*) (segid="sbm1" and resid 20 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 20 and name hd*) (segid="sbm2" and resid 20 and name hn) 1.8 0 4.2
!       {vw, 3.17, 1}


!NOTES 3D NOESY: noesy100- 353 163 33
!       (nh- 7.17ppm; n= 118.63) hn38





!Glu 21

!INTRA
!I assign (segid="sbm1" and resid 21 and name ha) (segid="sbm1" and resid 21 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 21 and name ha) (segid="sbm2" and resid 21 and name hn) 1.8 0 3.2
!       {w, 4.20, 12&4, 0}

assign (segid="sbm1" and resid 21 and name hb*) (segid="sbm1" and resid 21 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 21 and name hb*) (segid="sbm2" and resid 21 and name hn) 1.8 0 3.2
!       {b<, m, 2.08, 9/7, 0.6}

!amb/RS assign (segid="sbm1" and resid 21 and name hb*) (segid="sbm1" and resid 21 and name hn) 1.8 0 1.7
!amb/RS assign (segid="sbm2" and resid 21 and name hb*) (segid="sbm2" and resid 21 and name hn) 1.8 0 1.7
!       {b>, m?, 1.89, 12ov/6, 0.6} 20hb* at 1.86

!assign (segid="sbm1" and resid 21 and name hg*) (segid="sbm1" and resid 21 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 21 and name hg*) (segid="sbm2" and resid 21 and name hn) 1.8 0 1.7
!       {m, 2.18, 10/~8, 1}

!NOTES 3D NOESY: noesy100- ~302 142/143 38
!       G22 NN (hn3) 8.3ppm, could ovlp N37 nn
!       (nh- 7.77ppm; n= 115.81) (hn15) - close N37 (hn13) in 1H and 15N





!Gly 22

!INTRA
!R assign (segid="sbm1" and resid 22 and name ha*) (segid="sbm1" and resid 22 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 22 and name ha*) (segid="sbm2" and resid 22 and name hn) 1.8 0 1.7
!       {a', m, 3.90, 10, 1.0}

assign (segid="sbm1" and resid 22 and name ha*) (segid="sbm1" and resid 22 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 22 and name ha*) (segid="sbm2" and resid 22 and name hn) 1.8 0 1.7
!       {a'', s, 3.68, >10, 0}

!NOTES 3D NOESY: noesy100- 252 120 48
!NOTES 4D CN
!       (nh- 8.35ppm; n= 109.13) hn3
!       E21hb1 could also be K55hb1,E91hb1,K5hb*,M57hb2
!       E21hb2 could also be K55hb2,E91hb2,V52hb,V53hb,V80hb
!       E21hg* could also be E46hg*,E49hg2






!Asp 23

!INTRA
assign (segid="sbm1" and resid 23 and name ha) (segid="sbm1" and resid 23 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 23 and name ha) (segid="sbm2" and resid 23 and name hn) 1.8 0 1.7
!       {m, 4.48, 8, 0, cn, amb}

assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 23 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 23 and name hn) 1.8 0 1.7
!       {b<, m, 2.73, 10, 0.6}

!RS assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 23 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 23 and name hn) 1.8 0 1.7
!       {b>, m, 2.62, 10, 0.6

!AMB
!amb/art assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
!       {vw, 4.69, 4*, 0, amb}

!NOTES 3D NOESY
!       (nh- 8.61ppm; n= 125.47) hn86
!       noesy100- 229 110 23
!       NN (hn) 8.57ppm, could ovlp hn86 
!NOTES 4D CN: Close to O1 in D1, so signal not so good





!Lys 24

!INTRA
!I assign (segid="sbm1" and resid 24 and name ha) (segid="sbm1" and resid 24 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 24 and name ha) (segid="sbm2" and resid 24 and name hn) 1.8 0 3.2
!       {vw, 4.26, 1, 0}

assign (segid="sbm1" and resid 24 and name hb*) (segid="sbm1" and resid 24 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 24 and name hb*) (segid="sbm2" and resid 24 and name hn) 1.8 0 1.1
!       {s, 1.67, 9, 1}

!I assign (segid="sbm1" and resid 24 and name hg*) (segid="sbm1" and resid 24 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 24 and name hg*) (segid="sbm2" and resid 24 and name hn) 1.8 0 3.2
!       {w, 1.13, 6, 1}

!? assign (segid="sbm1" and resid 24 and name hd*) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!? assign (segid="sbm2" and resid 24 and name hd*) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 1.51?, 8*, 1.0}, 26hd* at 1.51, not sure about 24hd*

!? assign (segid="sbm1" and resid 24 and name he*) (segid="sbm1" and resid 24 and name hn) 1.8 0 ?
!? assign (segid="sbm2" and resid 24 and name he*) (segid="sbm2" and resid 24 and name hn) 1.8 0 ?
!       {, ?, , 1.0}

!AMB
!art? assign (segid="sbm1" and resid ? and name ?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 0.72-5, 1, 1.5, amb}, 40hd2* 0.72, 3hd2* 0.75, 44hd** 0.75, 77hg1*, 0.77

!art? assign (segid="sbm1" and resid ? and name ?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 7.08, 2*, 0} , could be 14hd* at 7.11

!art? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 2.22, ~5*, 0, amb}

!art? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 2.43, 1*, 0, amb}

!NOTES 3D NOESY: noesy100- 232 111 22
!       NN-1 (hn86) 8.6ppm,could ovlp hn106
!       beta-N-1 (hn86) ovlps hn86 (D23) from 15N plane one up
!NOTES 4D CN: ha only sidechain atom of K24 present





!His 25

!INTRA
!I assign (segid="sbm1" and resid 25 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 25 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 3.2
!       {w, 4.90, 0/4}

!R assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm1" and resid 25 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm2" and resid 25 and name hn) 1.8 0 3.2
!       {b<, w, 3.68, 4}

assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm1" and resid 25 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm2" and resid 25 and name hn) 1.8 0 1.1
!       {b>, s, 3.25, 8}        stg relative to other pks

!AMB
!art? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 3.52, 3*, 0, amb} 

!amb assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 5.34, 7*, 0} , D69ha sees wk pk @ 9.10, K26ha sees vw pk @ 9.19 - ??

!NOTES 3D NOESY: noesy100- 184 90 35
!       (nh- 9.14ppm; n= 117.50) hn25 close to hn21 (E51) in 1H and 15N
!       K26 (NN) 7.71ppm, could ovlp E21(n-2) from next 15N plane, so use 6 ctrs vs. 9
!       8.57/7.11 are dispersive so intensity may be reduced
!       6.78/7.11 correspond to Q16 he22 and he21, both are present in 200 ms NOESY
!NOTES 4D CN: ha 7 ctrs in 4D 1 in 3D go with 4 ctrs






!Lys 26

!INTRA
assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 26 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 26 and name hn) 1.8 0 1.1
!       {s?, 5.37, 9}

assign (segid="sbm1" and resid 26 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 26 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 1.1
!       {s, 1.73, >10}

!I assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 26 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 26 and name hn) 1.8 0 3.2
!       {g', w, 1.51, 6, cn}

!I assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 26 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 26 and name hn) 1.8 0 3.2
!       {g'', w, 1.26, 3, cn}

!I assign (segid="sbm1" and resid 26 and name hd*) (segid="sbm1" and resid 26 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 26 and name hd*) (segid="sbm2" and resid 26 and name hn) 1.8 0 3.2
!       {w, 1.51, 4, 1, cn}

!I assign (segid="sbm1" and resid 26 and name he*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 26 and name he*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {e', vw, 3.03, 8*, 1.0}

!I assign (segid="sbm1" and resid 26 and name he*) (segid="sbm1" and resid 26 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 26 and name he*) (segid="sbm2" and resid 26 and name hn) 1.8 0 3.2
!       {e'', w, 2.73, 3, 1.0}

!I assign (segid="sbm1" and resid 26 and name he*) (segid="sbm1" and resid 26 and name hg*) 1.8 0 3.2
!I assign (segid="sbm2" and resid 26 and name he*) (segid="sbm2" and resid 26 and name hg*) 1.8 0 3.2
!       {w, 3.00, 4, 2.0}

!assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 26 and name hg*) 1.8 0 3.2
!assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 26 and name hg*) 1.8 0 3.2
!       {w, 5.37, 3, 0.6}

!NOTES 3D: noesy100- 309 144 35 
!       H25 (NN-1) 9.17ppm, (9), 90, could also be F70; F70 has 7.11/7.30
!NOTES 4D CN
!       hb could also ovlp I11hb,Ihb
!       hd 5 at H=596, 3 at H=595, split difference and use 4 contours
!       hg1 could ovlp K5,K28,K55
!       hg2 could ovlp K33,K48
!       hd* could ovlp K48hd*
!NOTES 13C NOESY: 23hb1-26ha could also be 69hb2 (commented out above), but probably to 23hb1
!       33ha-26hb* could also be from s18b* or v8(ab)ha; 
!       viol!- now think above is 33ha-36hb, 36hb & K26hb* overlap
!       23hb1-26hg2 could also be intra to 26he2, which may be at 2.72(42.07)





!Leu 27

!INTRA
!I assign (segid="sbm1" and resid 27 and name ha) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 27 and name ha) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
!       {vw, 4.80, *, 0}

assign (segid="sbm1" and resid 27 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 27 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 1.5
!       {m, 4.84, 9, 1.7}

!amb/R assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.7
!amb/R assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.7
!       {m?, 1.51, 12ov, 0.6} 26hg1 and 26hd* at 1.51

assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.7
!       {m, 1.26, 9 ov?, 0.6}

!I assign (segid="sbm1" and resid 27 and name hg) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 27 and name hg) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.7
!       {m?, 1.51, 12ov, 0}

assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 27 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 27 and name hn) 1.8 0 2.4
!       {mw, 0.61, 7, 3.4?} 

        
!NOTES 3D NOESY: noesy100- 223 107 31
!       ha missing in 3D; very weak in 200ms
!NOTES 4D NOESY: too weak, in solvent ridge





!Lys 28

!INTRA
!I assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 28 and name hg*) 1.8 0 4.2
!I assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 28 and name hg*) 1.8 0 4.2
!       {vw, 9.19, 1, 1.0}

!I assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
!       {w, 4.93, 3, 0}

!I assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 28 and name hg*) 1.8 0 3.2
!I assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 28 and name hg*) 1.8 0 3.2
!       {w, 4.89, 4, 1.0}

!I assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 28 and name hd*) 1.8 0 4.2
!I assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 28 and name hd*) 1.8 0 4.2
!       {vw, 4.89, 2, 1.0}

!R assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
!       {b<, w?, 2.35, 9/4 ovlp 31hg*?, 0.6, cn}

assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 28 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 28 and name hn) 1.8 0 1.7
!       {b>, m, 1.73ov, 8, 0.6, cn}

!assign (segid="sbm1" and resid 28 and name hg*) (segid="sbm1" and resid 28 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 28 and name hg*) (segid="sbm2" and resid 28 and name hn) 1.8 0 1.7
!       {m, 1.54, 9, 1, cn}

!I assign (segid="sbm1" and resid 28 and name hd*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 28 and name hd*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
!       {w, 1.73 ov?, 5, 1, cn}

!I assign (segid="sbm1" and resid 28 and name he*) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 28 and name he*) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 3.01, 6*, 1}

!AMB
!amb/art assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 3.82, 1*, 0}, 13ha 3.82, 16ha 3.82, 60ha 3.85, 29ha 3.77

!NOTES 3D NOESY: noesy100- 179 88 24
!       NN (hn89) 9.15ppm, vw(7), 91, nearly ovlps hn85
!NOTES 4D CN: L27 an >10 in 4D vw in 3D go with 5 ctrs




!Lys 29

!INTRA
assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.7
!       {m, 3.77, 9/5}

assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.1
!       {s, 2.30, >10}

!assign (segid="sbm1" and resid 29 and name hg*) (segid="sbm1" and resid 29 and name hn) 1.8 0 2.4
!assign (segid="sbm2" and resid 29 and name hg*) (segid="sbm2" and resid 29 and name hn) 1.8 0 2.4
!       {mw?, 1.78, 10} some SD??

!I/RS assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.7
!I/RS assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.7
!       {d', m, 1.53, 10ov?} 

!I assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.7
!       {d'', m, 1.07, 8, 1.0} 

!I assign (segid="sbm1" and resid 29 and name he*) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 29 and name he*) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 2.81, 3, 1} 

!NOTES 3D NOESY: noesy100- 188 92 21
!       NN-1 (hn) ppm, (), ovlps hn89
!NOTES 4D CN: ha NOEs fairly strong, the rest are weak
!NOTES 13C: K29ha close to S41(e)hb at 3.79(61.90) so could have some ambiguity





!Ser 30

!INTRA
assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.1
!       {s, 4.17, 10, 0}

assign (segid="sbm1" and resid 30 and name hb*) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 30 and name hb*) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.1
!       {s, 3.88, >10, 1}

!NOTES 3D NOESY: noesy100- 166 83 40 
!NOTES 4D CN: none of the NOEs to K29 are in the 4D





!Glu 31

!INTRA
!I assign (segid="sbm1" and resid 31 and name ha) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 31 and name ha) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
!       {w, 4.31, 4, 0}

assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.7
!       {b<, s, 2.52, >10&9, 0.6}

!RS assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.7
!       {b>, m?, 2.05, 9&4, 0.6}

!assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.7
!       {m, 2.35, >10ov/~10, 1.0} 28hb1 ovlps

!NOTES 3D NOESY: noesy100- 368 170 25





!Leu 32

!INTRA
assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
!       {s, 4.01, 10, 0}

assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 2.4
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 2.4
!       {d', s, 3.97, 12, 2.2}

!amb/RS assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
!amb/RS assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
!       {m?, 2.16, ~13/2, 0.6}

assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
!       {s, 1.35, ~16/~10, 0.6}

!amb assign (segid="sbm1" and resid 32 and name hg) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 32 and name hg) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
!       {m?, 1.51, 10, 0} 27hb1 also at 1.51 and could be as close

!I/RS assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
!I/RS assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
!       {d', vw, 1.21, 2, 2.9, amb}

assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
!       {d'', w, 0.94, 6, 2.9, ncn}


!NOTES 3D NOESY: noesy100- 249 118 27





!Lys 33

!INTRA
assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.7
!       {s, 3.49, >10, 0}

assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.7
!       {b<, s, 1.94, 15, 0.6}

!R assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w, 1.65, 6, 0, ncn}

!amb assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {g', w?, 1.37, 8ov/2, 1.0, ncn} ovlps 32hb2 at 1.35

!amb assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {g'', w?, 1.21, 10ov/0, 1.0, ncn} 32hd1*? at 1.21 and 60hb2 at 1.24

!I assign (segid="sbm1" and resid 33 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 33 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w, 2.16, ~7ov/3, 1.0, ncn} 

!I assign (segid="sbm1" and resid 33 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 33 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 1.65, 6ov/2, 1.0, ncn} 

!I assign (segid="sbm1" and resid 33 and name he*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 33 and name he*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w, 2.90, 3, 1, n}

!NOTES 3D NOESY: noesy100- 278 131 31
!       NN-2 (hn84) 7.0ppm, (), could ovlp NN





!Glu 34

!INTRA
assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.7
!       {s, 4.04, >10, 0} 

assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.7
!       {s, 2.33, ~15 ovlp, 0.6} 

!I/RS assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.1
!I/RS assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.1
!       {s, 2.19, ~15, 0.6}

!assign (segid="sbm1" and resid 34 and name hg*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 34 and name hg*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.7
!       {m, 2.46, 9/~10, 1.0, ncn} 

!RS assign (segid="sbm1" and resid 34 and name hg*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 34 and name hg*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.7
!       {m, 2.28, 10/~10, 1.0, ncn} 

!NOTES 3D NOESY: noesy100- 375 173 34





!Leu 35

!INTRA
assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
!       {s, 3.58, >10, 0}

assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.7
assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.7
!       {d', m, 3.55, 8, 2.2}

!RS assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
!       {m?, 1.67, ~15ov?/8, 0.6} 35hg may ovlp but think it is at 0.78

assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
!       {s, 0.94, ~15/~15, 0.6}

!amb assign (segid="sbm1" and resid 35 and name hg?) (segid="sbm1" and resid 35 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 35 and name hg?) (segid="sbm2" and resid 35 and name hn) 1.8 0 3.2
!       {w?, 0.77, 8, 0} other possibilities at 0.77 L3hd2* and V77hg1* - both look too far, 36hg12?

!amb assign (segid="sbm1" and resid 35 and name hg?) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.1
!amb assign (segid="sbm2" and resid 35 and name hg?) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.1
!       {w?, 1.67, >10ov/3, 0} ovlp 35hb1?, previously assigned 1.72/36.2 - dont think so

!I assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
!       {d', m?, 0.61, 9, 2.9}

!I assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
!       {d'', m?, 0.39, 9/?, 2.9, n}

!NOTES 3D NOESY: noesy100- 268 127 28
!NOTES 4D CN
!       L32ha could also be L44, M57, E91 ha's
!       L35ha could also overlap Q50ha, Q71ha
!       L35bn-1 could overlap E49hb1, E72hb1






!Ile 36

!INTRA
assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.7
!       {s, 3.22, 10, 0}

!assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 1.5
!assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 1.5
!       {m, 3.48, 12/ov, 1.5}

assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
!       {w, 3.48, 8, 1.5}

assign (segid="sbm1" and resid 36 and name hb) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 36 and name hb) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.7
!       {s, 1.75, 15/>20, 0}

!amb assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {g1', w, ~1.75, 15/4, 1.0, cn}

!I assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 3.2
!I assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 3.2
!       {g1', w, ~1.75, 7, 2.5}

!amb assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {g1'', w?, ~0.78, >10/1ov, 1.0, cn} 36hg2* and 35hg also at ~0.78

!assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {w?, 0.78ov, >10/5, 1.5} 36hg12 and 35hg also at ~0.78

assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 36 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 36 and name hn) 1.8 0 4.2
!       {w?, 0.59, 10ov/5, 1.5} 35hd1* at 0.61 close to 36hn, probably closer than 36hd*

!NOTES 3D NOESY: noesy100- 235 112 29
!NOTES 4D CN: V56hg2 signal doesn't max at H=522





!Asn 37

!INTRA
assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.7
!       {s, 4.20, 10, 0}

assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.7
!       {s, 2.71, ~15/~15, 0.6}

!R assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.7
!       {m, 2.57, >10/8, 0.6}

!amb assign (segid="sbm1" and resid 37 and name hd2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 37 and name hd2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 7.18, 9*, 1.0??} ovlps 38hn at 7.19

!amb assign (segid="sbm1" and resid 37 and name hd2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 37 and name hd2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 6.31, 2, 1.0}

!NOTES 3D NOESY: noesy100- 300 141 38






!Asn 38

!INTRA
assign (segid="sbm1" and resid 38 and name ha) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 38 and name ha) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.7
!       {s, 4.66, >10, 0, cn}

assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.7
!       {s, 3.03, ~15/7, 0.6}

!RS assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.1
!RS assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.1
!       {s, 2.81, ~15/7, 0.6}

!I assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 7.56, 2, 1.0}

!I assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 7.06, 1, 1.0}

!NOTES 3D NOESY: noesy100- 255 121 39
!NOTES 4D CN: N37ha could also be E21ha
!no good evidence for 35ha-38hb1/2 NOE, but assigned 38hb2-35ha
!dont see 41hb*-38ha or vice versa, could be b/c 38ha at carrier frequencey





!Glu 39

!INTRA
!I assign (segid="sbm1" and resid 39 and name ha) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 39 and name ha) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 4.83, 3*, 0}

assign (segid="sbm1" and resid 39 and name hb*) (segid="sbm1" and resid 39 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 39 and name hb*) (segid="sbm2" and resid 39 and name hn) 1.8 0 1.7
!       {m, 1.73, 8, 1}

!amb assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 39 and name hn) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 39 and name hn) 1.8 0 1.5
!       {m, 2.79, 10 ovlp, 1.0} 38hb2 also at 2.79

!I assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
!       {w, 2.35, 4, 1.0, ncn}


!3D NOESY: noesy100-  184 90 39
!4D CN: hb1? Wk signal at 2.41, 30.32 which could ovlp hg2 in 3D
!13C: 39hb*-36ha assigned, dont see 36ha-39hb*





!Leu 40

!INTRA
!I assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
!       {w, 5.04, 4, 0, ncn}

assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
!       {m, 5.04, 11, 2.2}

assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 1.7
!       {m, 2.05, 10/5, 0.6, ncn}

!amb assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
!       {w, 1.83, 8/2, 0.6, ncn} ovlps 39hb* at 1.73

!I assign (segid="sbm1" and resid 40 and name hg) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 40 and name hg) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
!       {w, 1.47, 6, 0, ncn}

assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
!       {d', w, 0.91, 5, 2.9, ncn} V80hg2* at 0.94

!amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
!       {d'', w, 0.75, 9ovlp, 2.9, amb} 44hd*, 3hd2* and V77hg1* also near 0.75

!NOTES 3D NOESY: noesy100- 298 139 33
!Dont see 40hb*-37ha or 37ha-40hb*





!Ser 41d

!INTRA
assign (segid="sbm1" and resid 41 and name ha) (segid="sbm1" and resid 41 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 41 and name ha) (segid="sbm2" and resid 41 and name hn) 1.8 0 1.7
!       {m, 4.01, 9}

assign (segid="sbm1" and resid 41 and name hb*) (segid="sbm1" and resid 41 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 41 and name hb*) (segid="sbm2" and resid 41 and name hn) 1.8 0 1.1
!       {s, 3.85, 11}



!AMB
!amb assign (segid="sbm1" and resid ? and name hn) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name hn) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 8.33, 5*, 0}, 7hn, 38hn, F43hn, or L44hn ??

!?!assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!?!assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 1.73-5, 8*, 0}, too many choices - all 41 multiples see it

!NOTES 3D NOESY: noesy100- 394 181 44
!       (nh- 6.70ppm; n= 111.79) hn97  mult peak with 98/99

!Ser 41e (nh- 6.71ppm; n= 112.27) hn98
!NOTES 3D NOESY: noesy100- 393 ~181 43
!       7.41 is dispersive
!NOTES 4D CN: overlaps Ser 41d

!Ser 41f (nh- 6.78ppm; n= 112.75) hn99
!NOTES 3D NOESY: noesy100-  387 ~178 43
!       7.41 is dipsersive
!NOTES 4D CN: Ser41f missing or too weak 





!His 42d

!INTRA
!I assign (segid="sbm1" and resid 42 and name ha) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 42 and name ha) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
!       {?, 4.64, ?, 0}

!I assign (segid="sbm1" and resid 42 and name hb*) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 42 and name hb*) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
!       {b<, vw, 3.60, 2, 0.6}

!I assign (segid="sbm1" and resid 42 and name hb*) (segid="sbm1" and resid 42 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 42 and name hb*) (segid="sbm2" and resid 42 and name hn) 1.8 0 3.2
!       {b>, w, 3.33, 3, 0.6}

!AMB
!M assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
!       {vw, 0.74, 4*, ?} , too many choices

!NOTES 3D NOESY: noesy100- 135 70 27

!His 42e (nh- 9.57ppm; n= 122.25) hn105
!NOTES 3D NOESY: noesy100- 148 75 28

!His 42f (nh- 9.46ppm; n= 121.37) hn100
!NOTES 3D NOESY: noesy100- 157 79 29





!Phe 43d

!INTRA
!I assign (segid="sbm1" and resid 43 and name ha) (segid="sbm1" and resid 43 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 43 and name ha) (segid="sbm2" and resid 43 and name hn) 1.8 0 4.2
!       {vw, 4.64, 4*, 0} 

assign (segid="sbm1" and resid 43 and name hb*) (segid="sbm1" and resid 43 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 43 and name hb*) (segid="sbm2" and resid 43 and name hn) 1.8 0 1.7
!       {m?, 3.39, 5, 1.0} 

assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 43 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 43 and name hn) 1.8 0 3.2
!       {w, 7.17, 3, 2.4, amb}

!I assign (segid="sbm1" and resid 43 and name he*) (segid="sbm1" and resid 43 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 43 and name he*) (segid="sbm2" and resid 43 and name hn) 1.8 0 4.2
!       {vw, 7.36, 4*, 2.4, amb} 

!AMB

!NOTES 3D NOESY: noesy100- 242 116 25
!       ha dispersive

!Phe 43e (nh- 8.33ppm; n= 123.78) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26

!Phe 43f (nh- 8.06ppm; n= 123.22) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26





!Leu 44d

!INTRA
assign (segid="sbm1" and resid 44 and name ha) (segid="sbm1" and resid 44 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 44 and name ha) (segid="sbm2" and resid 44 and name hn) 1.8 0 1.7
!       {m, 4.04, 8, 0} 

!amb assign (segid="sbm1" and resid 44 and name hb*) (segid="sbm1" and resid 44 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 44 and name hb*) (segid="sbm2" and resid 44 and name hn) 1.8 0 3.2
!       {b<, w?, 1.75, 10ov, 0.6}

assign (segid="sbm1" and resid 44 and name hb*) (segid="sbm1" and resid 44 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 44 and name hb*) (segid="sbm2" and resid 44 and name hn) 1.8 0 1.1
!       {b>, s, 1.62, 10, 0.6}

!amb assign (segid="sbm1" and resid 44 and name hg) (segid="sbm1" and resid 44 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 44 and name hg) (segid="sbm2" and resid 44 and name hn) 1.8 0 3.2
!       {w?, 1.75, 10ov, 0} 

!I assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 44 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 44 and name hn) 1.8 0 1.7
!       {m, 0.78, 10, 2.3} 

!NOTES 3D NOESY: noesy100- ~254 ~120 39
!       alpha-  4.04 ppm (8) ~279 ovlps N38 an-4[9/31] & M7 an-4[8/70]
!       beta-   1.75 ppm (10) 363 ovlps M7 bn-1[8/83]
!       NN-1 (hn102) 8.50ppm, (9/2), 115 ovlps nn[43]

!Leu 44e (nh- 8.28ppm; n= 115.41) hn12 
!NOTES 3D NOESY: noesy100- ~257 ~122 39
!       NN-1 (hn103) 8.33ppm, (), could ovlp hn12

!Leu 44f (nh- 8.15ppm; n= 115.33) hn11
!NOTES 3D NOESY: noesy100- 268 ~128 39
!       NN-1 (hn123)8.06ppm, (5), 131 nearly ovlps hn11
!NOTES 4D CN: too weak and overlapped




        
!Glu 45

!INTRA
assign (segid="sbm1" and resid 45 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 45 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 1.1
!       {s, 4.23, 10} 

assign (segid="sbm1" and resid 45 and name hb*) (segid="sbm1" and resid 45 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 45 and name hb*) (segid="sbm2" and resid 45 and name hn) 1.8 0 1.1
!       {s, 2.24, 10}

!assign (segid="sbm1" and resid 45 and name hg*) (segid="sbm1" and resid 45 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 45 and name hg*) (segid="sbm2" and resid 45 and name hn) 1.8 0 1.7
!       {g', m, 2.79, 10} 

!RS assign (segid="sbm1" and resid 45 and name hg*) (segid="sbm1" and resid 45 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 45 and name hg*) (segid="sbm2" and resid 45 and name hn) 1.8 0 1.7
!       {g'', m, 2.35, 8, 1.0} 


!AMB
!amb/art? assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 4.68, 5, 0, cn}, chem shift 84ha not in 3D; could be 42ha as assigned

!NOTES 3D NOESY: noesy100- 338 157 33

!Glu 45e (nh- 7.35ppm; n= 118.63) hn36
!NOTES 3D NOESY: noesy100- 338 157 33
!       NOE to 8.15 verifies that d/f overlap

!Glu 45f (nh- 7.32ppm; n= 118.63) hn37
!NOTES 3D NOESY: noesy100- 340 159 33
!       NN-2 (hn103) 8.3ppm, (), could ovlp nn-1!





!Glu 46d
!Glu 46e 
!Glu 46f 

!INTRA
!I assign (segid="sbm1" and resid 46 and name ha) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 46 and name ha) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
!       {vw, 4.64, 4*&6, 0} 

assign (segid="sbm1" and resid 46 and name hb*) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 46 and name hb*) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
!       {m, 1.97, 8, 1} 

!assign (segid="sbm1" and resid 46 and name hg*) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 46 and name hg*) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
!       {m, 2.22, 10, 1} ovlps 46hb<

!AMB
!amb assign (segid="sbm1" and resid C and name hb?) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid C and name hb?) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
!       {m, 1.97, 9, 0, cn} , E91hb1, 5hb*, 55hb*, 31hb2

!amb/art? assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
!       {vw, 1.10, 6*, 1.0}, could be 80hg1* at 1.10; 47hg12 at 1.07

!amb assign (segid="sbm1" and resid  and name h?) (segid="sbm1" and resid 46 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid  and name h?) (segid="sbm2" and resid 46 and name hn) 1.8 0 ? 
!       {w, 1.78, 5, , }, 44hg, 47hb, or 47hg11

!NOTES 3D NOESY: noesy100- 313 ~146 32
!       NN (hn116) 7.82ppm, (8/2), ~140 nearly ovlps hn45
!       beta-N-1 (hn36) 2.22ppm, (10/2), could ovlp beta





!Ile 47

!INTRA
!assign (segid="sbm1" and resid 47 and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 1.1
!assign (segid="sbm2" and resid 47 and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 1.1
!       {s, 3.90, 10, 1.5}

!AMB
!art? assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
!       {vw, 3.83, 2, 1.5}

!NOTES 3D NOESY: noesy100-302 141 28 (values from HOHAHA-HSQC)
!       hn too weak to observe in 3D or 4D

!Ile 47e? (nh- 7.81ppm) N= 122.25 hn116  very weak peak
!NOTES 4D CN: too weak





!Lys 48 

!nitrogen data too weak

!INTRA

!SEQ

!MED

!LONG

!INTER

!AMB

!NOTES 3D NOESY: noesy100- 217 105 20
!       an-1 and he could overlap
!NOTES 4D CN: too weak





!Glu 49

!INTRA
!I assign (segid="sbm1" and resid 49 and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 49 and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, 4.80 5, cn} 

assign (segid="sbm1" and resid 49 and name hb*) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 49 and name hb*) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.1
!       {b<, s, 2.09, >10ovlp/~10, 0.6, cn} 

!RS assign (segid="sbm1" and resid 49 and name hb*) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 49 and name hb*) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.7
!       {m, 2.03, >10ovlp/~10, 0.6} 

!amb assign (segid="sbm1" and resid 49 and name hg*) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 49 and name hg*) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.7
!       {g', m, 2.28, 8ovlp/8, 1.0, cn}

!amb assign (segid="sbm1" and resid 49 and name hg*) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 49 and name hg*) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.7
!       {m, 2.13, >10ovlp/7, 1.0, cn} 50hb1 at 2.16

!NOTES 3D NOESY: noesy100- 304 ~141 31
!       NN (hn88) 8.5ppm, , ~113 ovlps nn-1
!       NN-2 (hn116) 7.8ppm, (), could ovlp hn59
!NOTES 4D CN: plane overlaps K55, so any NOEs from the CN could be to K55hn





!Gln 50 - INTRA
assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 50 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 50 and name hn) 1.8 0 1.7
!       {s, 3.66, 12}{DJW lowered this to 1.7} 

assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 50 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 50 and name hn) 1.8 0 1.7
!       {b<, s, 2.16, 18/6} 49hg2 at 2.13 ?

!RS assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 50 and name hn) 1.8 0 1.1
!RS assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 50 and name hn) 1.8 0 1.1
!       {b>, s, 1.94, 15/8} 

!amb assign (segid="sbm1" and resid 50 and name hg*) (segid="sbm1" and resid 50 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 50 and name hg*) (segid="sbm2" and resid 50 and name hn) 1.8 0 3.2
!       {w, 2.35, 9ov/4} 51hg* also at 2.35

!NOTES 3D NOESY: noesy100- 237 113 22
!NOTES 4D CN: close to D23 in H and N, baseline troulbes at N=11, h=515-525





!Glu 51

!INTRA
assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
!       {s, 4.09, >10, 0} 

assign (segid="sbm1" and resid 51 and name hb*) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 51 and name hb*) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
!       {s, 2.05, >10ov?/>10, 0} 

!amb assign (segid="sbm1" and resid 51 and name hg*) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 51 and name hg*) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
!       {m?, 2.35, >10/~10, 0} 50hg* also at 2.35

!AMB
!art? assign (segid="sbm1" and resid X and name hb?) (segid="sbm1" and resid 51 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid X and name hb?) (segid="sbm2" and resid 51 and name hn) 1.8 0 4.2
!       {vw, 2.79, 2, 0, ncn}, X= N37hb1, N38hb2, F76hb2 - dont like any

!NOTES 3D NOESY: noesy100- 184 90 36
!       NN-2 (hn59) 7.71ppm, (6), 144 ovlps hn[25]H25 nn[27]
!       beta-N-1 (hn88) 1.9ppm, (), could ovlp beta, beta and beta-1 carbons also overlap





!Val 52

!INTRA
assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.7
!       {m, 3.63, 8, 0} 

assign (segid="sbm1" and resid 52 and name hb) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 52 and name hb) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.7
!       {s, 2.11, 13, 0} 

!assign (segid="sbm1" and resid 52 and name hg2*) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 52 and name hg2*) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.1
!       {s, 1.02, 11, 1.5, g<} 

!assign (segid="sbm1" and resid 52 and name hg1*) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 52 and name hg1*) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.7
!       {w?, 0.83, 9/4, 1.5, g>} 

!AMB

!NOTES 3D NOESY: noesy100- 365 168 34





!Val 53

!INTRA
assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 53 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 53 and name hn) 1.8 0 1.7
!       {m, 3.36, 9, 0}

assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 53 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 53 and name hn) 1.8 0 1.7
!       {s, 2.08, >10/ovlp, 0}

!I assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 53 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 53 and name hn) 1.8 0 3.2
!       {w, 0.96, 5/ovlp, 1.5, cn} 

!assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 53 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 53 and name hn) 1.8 0 1.1
!       {s, 0.90, >10, 1.5, cn} 


!AMB

!NOTES 3D NOESY: noesy100- 387 178 32
!       beta-N-1 (hn2.0) 2.0ppm, (10/2),could ovlp beta, ovlps in Carbon as well




!Asp 54

!INTRA
assign (segid="sbm1" and resid 54 and name ha) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 54 and name ha) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.7
!       {m, 4.28, 9, 0} 

assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.7
!       {s, 2.65, >10, 1} 

!AMB
!art? assign (segid="sbm1" and resid 76 and name he*) (segid="sbm1" and resid 54 and name hn) 1.8 0 6.6
!art? assign (segid="sbm2" and resid 76 and name he*) (segid="sbm2" and resid 54 and name hn) 1.8 0 6.6
!       {vw, 7.30, 7*, 2.4}, shoulder of bigger peak

!NOTES 3D NOESY: noesy100- 227 108 31
!       V52 alpha-N-2 (hn34) 3.66ppm, (9/2), 293 could ovlp an-4
!       Q50 alpha-N-4 (hn88) 3.66ppm, (9/2), 293 could ovlp an-2
!NOTES 4D CN: close to O1 in D1





!Lys 55

!hn nearly ovlps E49

!INTRA
assign (segid="sbm1" and resid 55 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 55 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.7
!       {s, 4.15, 10, 0} 

assign (segid="sbm1" and resid 55 and name hb*) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 55 and name hb*) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.7
!       {s, 1.97, ~10, 1, cn} 

!assign (segid="sbm1" and resid 55 and name hg*) (segid="sbm1" and resid 55 and name hn) 1.8 0 2.4
!assign (segid="sbm2" and resid 55 and name hg*) (segid="sbm2" and resid 55 and name hn) 1.8 0 2.4
!       {mw, 1.51, 7, 1, cn} 

!amb assign (segid="sbm1" and resid 55 and name hd*) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 55 and name hd*) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.7
!       {m, 1.65?, 7, 1, cn} 

!I assign (segid="sbm1" and resid 55 and name he*) (segid="sbm1" and resid 55 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 55 and name he*) (segid="sbm2" and resid 55 and name hn) 1.8 0 4.2
!       {vw, 2.92, 9*, 1, cn} 


!NOTES 3D NOESY: noesy100- 302 141 31
!NOTES 4D CN: plane overlaps E49, so NOEs from 4D CN could be to E49 instead





!Val 56

!INTRA
assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.7
!       {s, 3.60, >10, 0} 

assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.7
!       {s, 2.35, >10ov bn+1, 0}

!assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.1
!       {s, 1.21, >>10, 1.5} 

!assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 56 and name hn) 1.8 0 2.4
!assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 56 and name hn) 1.8 0 2.4
!       {mw?, 0.83, 10, 1.5} 

!NOTES 3D NOESY: noesy100- 278 131 27
!       E58 NN+2 (hn39) 8.27ppm, (), could ovlp nn
!       V52 alpha-N-4 (hn34) 3.66ppm, (10/2), ~293, could ovlp ha





!Met 57

!INTRA
assign (segid="sbm1" and resid 57 and name ha) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 57 and name ha) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.7
!       {s, 4.03, 10, 0}

assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.7
!       {b<, s, 2.33, >10ov, 0.6, cn/amb} 

!R assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.7
!       {b>, m, 1.89, 10, 0.6} 

!assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.7
!       {m?, 2.84, >10, 1.0, cn} viol with stg asbd8

!? assign (segid="sbm1" and resid 57 and name he*) (segid="sbm1" and resid 57 and name hn) 1.8 0 ?
!? assign (segid="sbm2" and resid 57 and name he*) (segid="sbm2" and resid 57 and name hn) 1.8 0 ?
!       {?, 1.99, ?, 1.5} 

!NOTES 3D NOESY: noesy100- 256 ~121 37
!       E58 NN (hn39) 8.27ppm, (>10/2), ~123 ovlps hn19
!       V56 beta-N-1 (hn80) 2.33ppm, (10/2), ovlps hb2 in H and C




!Glu 58

!INTRA
assign (segid="sbm1" and resid 58 and name ha) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 58 and name ha) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
!       {s, 4.04, 15, 0} 

assign (segid="sbm1" and resid 58 and name hb*) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 58 and name hb*) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
!       {s, 2.13, 15, 1} 

!assign (segid="sbm1" and resid 58 and name hg*) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 58 and name hg*) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
!       {m, 2.38, 11&10, 1.0}

!I assign (segid="sbm1" and resid 58 and name hg*) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 58 and name hg*) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
!       {m?, 2.27, 12&4, 1.0} 

!NOTES 3D NOESY: noesy100- 260 123 33
!NOTES 4D CN
!       M57 NN-1 (hn19) 8.30ppm, (), could ovlp hn39
!       T59 NN (hn18) 8.04ppm, (12), 132 could ovlp nn-2[80]





!Thr 59

!INTRA
assign (segid="sbm1" and resid 59 and name ha) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 59 and name ha) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.7
!       {s, 3.98, 15} 

assign (segid="sbm1" and resid 59 and name hb) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 59 and name hb) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.7
!       {m, 4.42, 9} 

!assign (segid="sbm1" and resid 59 and name hg2*) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 59 and name hg2*) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.7
!       {m?, 1.37, 11} 

!NOTES 3D NOESY: noesy100- 298 140 29
!       D61 NN (hn20) 7.7ppm, (11), ovlps L60 hn[68]





!Asp 61

!INTRA
assign (segid="sbm1" and resid 61 and name ha) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 61 and name ha) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.7
!       {s, 4.39, >10}

assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.7
!       {s, 2.65, 16} 

!NOTES 3D NOESY: noesy100- 304 142 36
!       NN-1 (hn68) 7.81ppm, (25/3), could ovlp D61 hn20
!       NN (hn53) 7.78ppm, (25/3), could ovlp D61 hn20  





!Glu 62

!INTRA
assign (segid="sbm1" and resid 62 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 62 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.2
!       {s, 4.12, 16, 0} 

assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.2
!       {s, 2.11, 18, 1} 

assign (segid="sbm1" and resid 62 and name hg*) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 62 and name hg*) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.2
!       {m?, 2.38, 11} 

!NOTES 3D NOESY: noesy100- 301 141 32
!       NN-1 (hn20) 7.74ppm, (), ovlps E62 hn53
!       NN-2 (hn68) 7.81ppm, (), ovlps E62  hn53





!Asp 63

!INTRA
assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.2
!       {m, 5.02, 9, 0} 

assign (segid="sbm1" and resid 63 and name hb*) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 63 and name hb*) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.2
!       {s, 2.57, 12, 1} 

!NOTES 3D NOESY: noesy100- 350 162 34 
!       E62 NN-1 (hn53) 7.79ppm, (14/2), 141 could ovlp nn-2[20]
!       D61 NN-2 (hn20) 7.74ppm, (14/2), 141 could ovlp nn-1[53]



!Gly 64

!INTRA
assign (segid="sbm1" and resid 64 and name ha*) (segid="sbm1" and resid 64 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 64 and name ha*) (segid="sbm2" and resid 64 and name hn) 1.8 0 1.2
!       {s, 3.93, 14, 0} 

!NOTES 3D NOESY: noesy100- 290 136 49
!       G66 NN+2 (hn4) 8.09ppm, (), could ovlp nn



!Asp 65

!INTRA
assign (segid="sbm1" and resid 65 and name ha) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 65 and name ha) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.7
!       {m/s, 4.88, 8} 

!R assign (segid="sbm1" and resid 65 and name hb*) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 65 and name hb*) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.1
!       {b<, s, 2.81, 11} 

assign (segid="sbm1" and resid 65 and name hb*) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 65 and name hb*) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.2
!       {b>, s, 2.60, 15} 

!NOTES 3D NOESY: noesy100- 274 129 38
!       NN (hn4) 8.09ppm, (24/2), could ovlp hn16 





!Gly 66

!INTRA
assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 66 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 66 and name hn) 1.8 0 1.2
!       {a>, s, 3.88, 14} 

!RS assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 66 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 66 and name hn) 1.8 0 1.7
!       {a<, s, 4.15, 11} 

!NOTES 3D NOESY: noesy100- 274 129 47
!       D65 NN-1 (hn16) 8.09ppm, (), ovlps hn4



!Glu 67

!INTRA
assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 67 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 67 and name hn) 1.8 0 1.7
!       {m-s, 5.07, 8, 0} 

assign (segid="sbm1" and resid 67 and name hb*) (segid="sbm1" and resid 67 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 67 and name hb*) (segid="sbm2" and resid 67 and name hn) 1.8 0 1.2
!       {s, 1.97, 14ov, 1} 

assign (segid="sbm1" and resid 67 and name hb*) (segid="sbm1" and resid 67 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 67 and name hb*) (segid="sbm2" and resid 67 and name ha) 1.8 0 1.2

assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 67 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 67 and name ha) 1.8 0 3.2

!I assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 67 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 67 and name hn) 1.8 0 1.7
!       {g', m, 2.38, 8, 1.0, cn} 

!I assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
!       {g'', vw, 2.03, ?/1, 0, cn} 

!NOTES 3D NOESY: noesy100- 241 115 33
!       D65 NN-2 (hn16) 8.09ppm, (), could ovlp nn-1



!Cys 68

!INTRA
assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.2
!       {ms, 5.18, 9} 

!R assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.7
!       {b<, m, 3.11, 8} 

assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.1
!       {b>, s, 2.84, 11} 

assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 68 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 68 and name ha) 1.8 0 1.2


!NOTES 3D NOESY: noesy100- 164 82 31
!       X/Y= R20hg1,hg2 not in 4D NOESY, also observed for G66
!NOTES 4D CN
!       K26ha 4 ctrs in 4D 9* in 3D go with 2
!       K28ha 6ctrs in 4D 3 in 3D go with 4





!Asp 69

!INTRA
assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 69 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 69 and name hn) 1.8 0 1.2
!       {m, 5.34, 8} 

!R assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 2.4
!R assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 2.4
!       {b<, w, 3.55, 6} 

assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 1.2
!       {b>, m?, 2.79, 10?} 

assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 69 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 69 and name ha) 1.8 0 1.2

!NOTES 3D NOESY: noesy100- 233 111 27


!Phe 70 

!INTRA
assign (segid="sbm1" and resid 70 and name ha) (segid="sbm1" and resid 70 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 70 and name ha) (segid="sbm2" and resid 70 and name hn) 1.8 0 1.7
!       {w, 3.39, 3; but med rel to others} 

assign (segid="sbm1" and resid 70 and name hb*) (segid="sbm1" and resid 70 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 70 and name hb*) (segid="sbm2" and resid 70 and name hn) 1.8 0 1.2
!       {s, 2.60, 6}    strong relative to others

assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
!       {w, 6.32, 1} 

assign (segid="sbm1" and resid 70 and name hb*) (segid="sbm1" and resid 70 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 70 and name hb*) (segid="sbm2" and resid 70 and name ha) 1.8 0 1.2

assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm1" and resid 70 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm2" and resid 70 and name ha) 1.8 0 4.2

!I assign (segid="sbm1" and resid 70 and name he*) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 70 and name he*) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
!       {vw, 6.95, 4*}

!amb assign (segid="sbm1" and resid 70 and name hz) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 70 and name hz) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
!       {vw, 7.11, 8*} 14he* and 73he* at 7.11 and close in space

!NOTES 3D NOESY: noesy100- 181 89 32



!Gln 71

!INTRA
assign (segid="sbm1" and resid 71 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 71 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.1
!       {s, 3.55, 15, 0} 

assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.1
!       {s, 2.13, 17ovlp/>10, 1.0} 71hg2 at 2.16?, 72hb2 at 2.09 should be wk

!assign (segid="sbm1" and resid 71 and name hg*) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 71 and name hg*) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.7
!       {g', m, 2.30, 14ovlp/10, 1.0} 72hg2 at 2.33?

!RS assign (segid="sbm1" and resid 71 and name hg*) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 71 and name hg*) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.7
!       {g'', m, 2.16, 17ovlp/10, 1.0} 71b* at 2.13

!I assign (segid="sbm1" and resid 71 and name he2*) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 71 and name he2*) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
!       {e2', vw, 7.32, 1ov?, 1.0}

!assign (segid="sbm1" and resid 71 and name he2*) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 71 and name he2*) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
!       {e2'', vw, 6.73, 3*, 1.0}

assign (segid="sbm1" and resid 71 and name he2*) (segid="sbm1" and resid 71 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 71 and name he2*) (segid="sbm2" and resid 71 and name ha) 1.8 0 4.2

assign (segid="sbm1" and resid 71 and name hg*) (segid="sbm1" and resid 71 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 71 and name hg*) (segid="sbm2" and resid 71 and name ha) 1.8 0 1.7

assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm1" and resid 71 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm2" and resid 71 and name ha) 1.8 0 1.7

!NOTES 3D NOESY: noesy100- 288 135 35
!       D69 NN-2 (hn78) 8.58ppm, (4/2), 110 could ovlp nn+2
!       F73 NN+2 (hn72) 8.62ppm, (4/2), 110 could ovlp nn-2


!Glu 72

!close to Q16 in 1H and 15N

!INTRA
assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.1
!       {s, 4.01, 12, 0} 

assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.2
!       {b<, s, 2.35, 17, 0.6}

!RS assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.7
!       {b>, m, 2.09, 8, 0.6} 

assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.7
!       {g', m, 2.46, 9, 1.0} 

assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 72 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 72 and name ha) 1.8 0 1.7

assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 72 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 72 and name ha) 1.8 0 1.2

!RS assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.7
!       {g'', m, 2.33, 8, 1.0} 

!NOTES 3D NOESY: noesy100- 254 121 28
!       M74 NN+2 (hn32) 8.00ppm, () could ovlp nn-1





!Phe 73

!INTRA
!I assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
!       {w, 4.39, 4, 0} 

assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.7
!       {s, 3.33, 12, 0.6} 

!RS assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.7
!       {m?, 3.22, 10, 0.6}

!amb assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.7
!       {m, 6.92, 7, 2.4, amb} 

!NOTES 3D NOESY: noesy100- 229 110 29
!       Q71 NN-2 (hn28) 7.93ppm, (), could ovlp nn
!NOTES 4D CN: close to O1 in D1 so intensity greatly attenuated





!Met 74

!INTRA
assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.7
!       {s, 3.68, 10, 0} 

!amb assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 74 and name he*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 74 and name he*) 1.8 0 1.5
!       {m, 3.69, 10, 1.5, vvw cfilt}

!R assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.7
!       {b<, m, 1.67, 13ov, 0.6, amb} 74he* at ~1.64

assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.7
!       {b>, s, 1.48, 13&10, 0.6, cn}

!assign (segid="sbm1" and resid 74 and name hg*) (segid="sbm1" and resid 74 and name hn) 1.8 0 2.4
!assign (segid="sbm2" and resid 74 and name hg*) (segid="sbm2" and resid 74 and name hn) 1.8 0 2.4
!       {mw?, 1.94, 7, 1, ncn} 

!amb assign (segid="sbm1" and resid 74 and name he*) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 74 and name he*) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
!       {w, 1.64, 13ov, 1.5, amb} 
!NOTES 3D NOESY: noesy100- 282 133 34
!       F76 NN+2 (hn23) 7.99ppm, (), could ovlp M74 hn32





!Ala 75

!INTRA
assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.7
!       {s, 4.01, 12, 0, cn} 

assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.7
!       {s, 1.24, 19, 1.1} 

!NOTES 3D NOESY: noesy100- 294 138 22
!       M74 NN-1 (hn32) 8.00ppm, (14/2), 133 ovlps nn
!       F76 NN (hn23) 7.99ppm, (14/2), 133 ovlps nn-1





!Phe 76

!INTRA
!I assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
!       {w, 4.31, 5, 0, cn} 

assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.7
!       {b<, s, 3.06, 13/11, 0.6}

!RS assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.7
!       {b>, m, 2.81, 10/5, 0.6}

!amb assign (segid="sbm1" and resid 76 and name hd*) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 76 and name hd*) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.7
!       {m, 7.30, 9, 2.4, amb} 

!NOTES 3D NOESY: noesy100- 283 133 35
!       ha vw in 3D NOESY and 10 ctrs in 4D go with 5 ctrs





!Val 77

!INTRA
assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.1
!       {s, 3.44, 11, 0} 

assign (segid="sbm1" and resid 77 and name hb) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 77 and name hb) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.1
!       {s, 1.73, 15, 0} 

!amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.7
!       {m?, 0.77, 11, 1.5} 3hd2* may contribute as inter

!assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.1
!       {s, 0.48, 15, 1.5} 


!NOTES 3D NOESY: noesy100- 244 116 35
!       A75 NN-2 (hn87) 7.8ppm, (5/2), 139 could ovlp nn+2 
!       M79 NN+2 (hn79) 7.8ppm, (5/2), 139 could ovlp nn-2





!Ser 78

!INTRA
assign (segid="sbm1" and resid 78 and name ha) (segid="sbm1" and resid 78 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm2" and resid 78 and name hn) 1.8 0 1.1
!       {s?, 3.66, 10ov, 0} 
 
assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 78 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 78 and name hn) 1.8 0 1.1
!       {s, 3.96, 13ov, 0}

!NOTES 3D NOESY: noesy100- 228 109 32
!       M79 NN (hn79) 7.85ppm, (12), 139 could ovlp nn+2





!Met 79

!INTRA
assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.1
!       {s, 3.93, 11} 

assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.1
!       {b<, s, 2.22, 15} 

!I assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.7
!       {b>, m?, 1.92, 13ov?/~9} 79he* at 1.92 also

!I assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.1
!I assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.1
!       {g', s, 2.52, 12/~12} 

!I assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!       {g'', w?, 2.35, 9/5} 

!I assign (segid="sbm1" and resid 79 and name he*) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 79 and name he*) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!       {w?, 1.92ov, 13} 

!NOTES 3D NOESY: noesy100- 297 139 27
!       V80 NN (hn22) 7.80ppm, (25/2), ~139 could ovlp M79 hn79





!Val 80 - INTRA
assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.1
!       {s, 3.39, 11}

assign (segid="sbm1" and resid 80 and name hb) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 80 and name hb) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.1
!       {s, 2.05, 9} 

!assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.1
!       {s, 1.10, 14} 

!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.7
!       {m?, 0.94, 9ov} 

!assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 1.1
!assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 1.1
!       {s, 3.37, >12, 1.5}


!NOTES 3D NOESY: noesy100- 298 139 36
!       M79 NN-1 (hn79) ppm, (22/2), ~139 ovlps V80 hn22
!       T81 NN+2 (hn) ppm, (), could ovlp hn22
!NOTES 4D CN: M79 an-1 could also be R20, F88





!Thr 81

!INTRA
!I assign (segid="sbm1" and resid 81 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 81 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 3.2
!       {w?, 3.68, 6ov} 

assign (segid="sbm1" and resid 81 and name hb) (segid="sbm1" and resid 81 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 81 and name hb) (segid="sbm2" and resid 81 and name hn) 1.8 0 1.7
!       {m?, 4.26, 8} 

!assign (segid="sbm1" and resid 81 and name hg2*) (segid="sbm1" and resid 81 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 81 and name hg2*) (segid="sbm2" and resid 81 and name hn) 1.8 0 1.7
!       {m?, 1.05, 8} 

!NOTES 3D NOESY: noesy100- ~270 ~127 38 
!       V80 NN-1 (hn22) 7.80ppm, (10/3), ~139 could ovlp nn and nn-2
!       T82 NN (hn111) 7.87ppm, (10/3), ~139 could ovlp nn-1/-2
!       M79 NN-2 (hn79) 7.83ppm, (10/3), ~139 could ovlp nn and nn-1
!NOTES 4D CN
!       V80 aN-1 (hn22) and V77 aN-4 (hn29) 3.4ppm, ovlp @ C=67.23; could also be I11 or V53
!       S78an-3 could also be S41ha,hb or I47hb





!Thr 82

!INTRA
!I assign (segid="sbm1" and resid 82 and name ha) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 82 and name ha) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
!       {vw, 3.28, 2} 

!I assign (segid="sbm1" and resid 82 and name hb) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 82 and name hb) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
!       {vw, 3.74, 8*}

!assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w?, 0.59, 6} 

!NOTES 3D NOESY: noesy100- 293 137 45
!       there was some uncertainty about the assignment of ha and hb however a unique
!               noe was observed for A83 to 3.79,68.38 consistent with the current 
!               assignment of the ha and hb for T82
!       M79 aN-3 (hn79) 3.96ppm, vw(9), ~282 could ovlp an-4; strgr at 8.6ppm 
!       S78 aN-4 (hn49) 3.96ppm, vw(9), ~282 could ovlp an-3; strgr at 8.6ppm
!vw pk 100ms NOESY looks like two peaks 7.88/7.86




!Ala 83

!INTRA
assign (segid="sbm1" and resid 83 and name ha) (segid="sbm1" and resid 83 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 83 and name ha) (segid="sbm2" and resid 83 and name hn) 1.8 0 1.7
!       {m, 4.48, 9, cn} 

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 83 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 83 and name hn) 1.8 0 1.1
!       {s, 1.61, 17}

!NOTES 3D NOESY: noesy100- 347 160 29
!       ha dispersive in 3D NOESY; hb 17 ctrs in both expts so 9 ctrs used for ha





!Cys 84

!INTRA
!I assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
!       {vw, 4.75, 5*} 

!I assign (segid="sbm1" and resid 84 and name hb*) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 84 and name hb*) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
!       {b<, vw, 2.98, 7*} 

!I assign (segid="sbm1" and resid 84 and name hb*) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 84 and name hb*) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
!       {b>, vw, 2.73, 1, 0.6} 
!NOTES 3D NOESY: noesy100- 325 151 37





!His 85?  
!INTRA

 
!(nh- 8.35ppm) hn119
!       seems to be multiple 8.35, 8.34, 8.33
!       nn region differs a little between 100 and 200 ms
!
!noesy100- ~254 ~121 48
!alpha?-  3.68 ppm () ~292 ovlps has[3], could be 3.8 instead 
!beta1-   2.16 ppm () 348 ovlps peak from G22(hn3)
!beta2-   1.89 ppm () 358 ovlps peak from G22





!Glu 86?
!INTRA

!(nh- 8.01ppm) hn107 dispersive amide in 100ms close to E91 in 1H and 15N
!noesy100- 281 ~132 20
!alpha-  4.36 ppm () missing in NOESY, present in TOCSY
!beta1-  2.22 ppm vw(8) 346 close to negative peak
!beta2-  1.86 ppm (4) 359
!gamma1-  2.57 ppm vw(9) 340
!gamma2-  2.38 ppm vw(6) 333 close to negative peak






!Phe 87
!INTRA

!(nh- 8.61ppm) hn122
!noesy100- 229 ~109 25 
!alpha-  3.96 ppm (4) 282
!beta1-  2.00 ppm (5) 354
!beta2-  1.86 ppm (5) 359 could ovpl b2n-1
!??in tocsy- 1.56 ppm (3)
!





!Phe 88

!INTRA 
assign (segid="sbm1" and resid 88 and name ha) (segid="sbm1" and resid 88 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 88 and name ha) (segid="sbm2" and resid 88 and name hn) 1.8 0 1.1
!       {s, 3.98, 10} 

!I assign (segid="sbm1" and resid 88 and name hb*) (segid="sbm1" and resid 88 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 88 and name hb*) (segid="sbm2" and resid 88 and name hn) 1.8 0 1.7
!       {b<, m, 3.30, 8/4} 

assign (segid="sbm1" and resid 88 and name hb*) (segid="sbm1" and resid 88 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 88 and name hb*) (segid="sbm2" and resid 88 and name hn) 1.8 0 1.7
!       {b>, m, 2.95, 10/~10} 

!amb assign (segid="sbm1" and resid 88 and name hd*) (segid="sbm1" and resid 88 and name hn) 1.8 0 1.1
!amb assign (segid="sbm2" and resid 88 and name hd*) (segid="sbm2" and resid 88 and name hn) 1.8 0 1.1
!       {s, 7.33, 11, amb}

!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
!       {vw, 7.14, 8*, 2.4} probably 88he*

!NOTES 3D NOESY: noesy100- 329 ~153 40
!       E89 NN (hn60) 7.57ppm, (~6), ~149 ovlps F88 hn5





!Glu 89

!INTRA
assign (segid="sbm1" and resid 89 and name ha) (segid="sbm1" and resid 89 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 89 and name ha) (segid="sbm2" and resid 89 and name hn) 1.8 0 1.1
!       {s, 4.17, 11} 

!R assign (segid="sbm1" and resid 89 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 2.3
!R assign (segid="sbm2" and resid 89 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 2.3
!       {b<, m?, 1.97, 12/ov?} 

assign (segid="sbm1" and resid 89 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 89 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 1.1
!       {b>, s, 1.81, 14}

!I assign (segid="sbm1" and resid 89 and name hg*) (segid="sbm1" and resid 89 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 89 and name hg*) (segid="sbm2" and resid 89 and name hn) 1.8 0 1.7
!       {m?, 2.16, 12ov} 

!NOTES 3D NOESY: noesy100-320 149 31  
 




!His 90 
!INTRA
assign (segid="sbm1" and resid 90 and name ha) (segid="sbm1" and resid 90 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 90 and name ha) (segid="sbm2" and resid 90 and name hn) 1.8 0 1.7
!       {m, 4.66, 7, cn} 

!I assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
!       {b<, vw, 3.14, *} 

!I assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
!       {b>, vw, 3.06, *}

!NOTES 3D NOESY: noesy100- 274 129 32
!       ha dispersive in 3D, stronger in 4D E91 NN (hn90) ppm, (17/2), ~129 could ovlp H90 hn114



!Glu 91
!INTRA
!I assign (segid="sbm1" and resid 91 and name ha) (segid="sbm1" and resid 91 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 91 and name ha) (segid="sbm2" and resid 91 and name hn) 1.8 0 3.2
!       {w, 4.04, 5}

!I assign (segid="sbm1" and resid 91 and name hb*) (segid="sbm1" and resid 91 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 91 and name hb*) (segid="sbm2" and resid 91 and name hn) 1.8 0 3.2
!       {b<, w, 2.00, 3} 

assign (segid="sbm1" and resid 91 and name hb*) (segid="sbm1" and resid 91 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 91 and name hb*) (segid="sbm2" and resid 91 and name hn) 1.8 0 1.7
!       {b>, m, 1.86, 8} 

!I assign (segid="sbm1" and resid 91 and name hg*) (segid="sbm1" and resid 91 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 91 and name hg*) (segid="sbm2" and resid 91 and name hn) 1.8 0 3.2
!       {w, 2.16, 4} 

!NOTES 3D NOESY
!       noesy100- 273 129 20
!       H90 NN-1 (hn114) 8.0ppm, (), could ovlp E91 hn90
!NOTES 4D CN
!       H90ha 13 ctrs in 4D close to H2O in 3D go with 6 ctrs

!Note 1:  number in parentheses are number of contours seen at lvl=0.02 of NOESY-HMQC
!         for weak peaks and at lvl=0.1 for others
!         Nilges et al. Biopolymers 29, 813-822, (1990).

!note 2:  Naming- upfield = >  , downfield = <
!               previous naming was downfield "1" and upfield "2"
!         Two beta protons are named downfield beta proton, hb1, 
!           and upfield beta proton, hb2; if degenerate, then hb*.
!         For CH3 protons the protons hb11,hb12,hb13 and hb21,hb22,hb23.
!           If degenerate, use hb1* for the downfield and hb2* for the upfield.            
!         Gamma, delta, epsilon, and eta, protons were treated in a similar manner.

 
!note 3a: Pseudo-corrections - NOT USED as of noe10.tbl, swith to sum averaging - ACD 971126
!          (a) CH3 groups add 1.0 A to the upper limit
!          (b) CH2 group with degenerate protons add 1.0 A to the upper limit
!          (c) degenerate CH3 groups for V, L add 1.7 A to the upper limit
!          (d) aromatics add 2.3 A to the upper limit


!Conditions for 3D 100 ms NOESY-HSQC
!contour level = 0.1
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contour)       = 1.8 0 0.9 (0 to 2.7 angstroms)
!strong noe (>10 contour)       = 1.8 0 1.1 (0 to 2.9 angstroms for hn)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.7 (0 to 3.5 angstroms for hns)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)

!residue (nh- ppm) arbitrary assignment

!        (destination residue) (origin residue)
!assign (segid="sbm1" and resid  and name hn) (segid="sbm1" and resid  and name hn) 
!       {s-m-w, dest'n ppm, # contours,correction}
!order:
!       intraresidue
!       sequentials
!       medium range
!       long range ordered by dest'n ppm value   
!       notes about questions


!Definitions of codes for commenting out NOEs
! !I!: all intraresidue NOEs commented out
! !viol!: comment out b/c violation in xplor run(s)
! !R!: redundant; weaker of two removed, if equal # levels first appearing removed
! !amb!: ambiguous and may not necessarily be resolved from any NOESY spectra


!*******************************************************************************************
!**** DATA FROM 3D 13C-EDITED AND 4D 13C,13C-EDITED NOESY SPECTRA **************************
!*******************************************************************************************
!All parameters not mentioned here are same for the 13C-edited NOESY
!
!Conditions for 3D 13C-edited NOESY-HSQC
!contour level = 0.2
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contours)      = 1.8 0 0.9 (0 to 2.7 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!*******************************************************************************************





!Ser 1a
!(nh-10.23; n= 121.93 ppm) hn104 no sidechain peaks in 3D TOCSY

!SEQ
!M assign (segid="sbm1" and resid 0 and name ha) (segid="sbm1" and resid 1 and name hn) 1.8 0 3.2
!M assign (segid="sbm2" and resid 0 and name ha) (segid="sbm2" and resid 1 and name hn) 1.8 0 3.2
!       {w, 3.82, 5, 0}

assign (segid="sbm1" and resid 2 and name hn) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 2 and name hn) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
!       {vw, 8.93, 4*, 0}

!AMB
!amb assign (segid="sbm1" and resid  and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid  and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ?
!       {, 0.61, 2*, }

!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ? 
!       {, 1.70, ?*, }

!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ? 
!       {, 2.60, 4*, }

!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ? 
!       {, 8.39, 3*, }

!NOTES 3D NOESY: noesy100-92 51 28
!       NOE, hn[], D2(pt), ovlp
!       NN,98, could ovlp nn+2
!       N+2 (hn70/hn71), 98, could ovlp nn
!       N+3 (hn55), 129
!       N+4 (hn26), 112

!Ser 1b (nh-9.95ppm; n= 120.73) hn108
!NOTES 3D NOESY: noesy100-115 61 30
!       no sidechain peaks in 3D TOCSY
!       sc NOEs at 4.33, 2.27, 1.84, 1.73
!       NN,  98, could ovlp nn+2
!       N+2 (hn70/hn71) 98
!       N+3 (hn55) 128
!       N+4 (hn26) 112
!NOTES 4D CN: signals stronger in 4D than 3D as exected in range of H2O





!Glu 2

!SEQ
assign (segid="sbm1" and resid 1 and name ha) (segid="sbm1" and resid 2 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 1 and name ha) (segid="sbm2" and resid 2 and name hn) 1.8 0 1.1
!       {s, 4.66, 11?, 0, cn, amb}

!R assign (segid="sbm1" and resid 3 and name hn) (segid="sbm1" and resid 2 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 3 and name hn) (segid="sbm2" and resid 2 and name hn) 1.8 0 1.1
!       {s?, 8.94, ovlps 2hn, 0}

!remove 1ha-2hn b/c dispersive and very weak in 3d

!NOTES 3D NOESY
!       (nh- 8.93ppm; n= 120.7) hn62
!       noesy100- 202 98 30
!       NN (hn70), 8.94, could ovlp hn62
!       NN+2 (hn55) 129
!       NN+3 (hn24/hn26?), 113
!NOTES 4D CN: Y= S1 or F43





!Leu 3a
!SEQ
assign (segid="sbm1" and resid 2 and name hn) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 2 and name hn) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.1
!       {s?, 8.94, ovlps 3hn, 0}

assign (segid="sbm1" and resid 2 and name ha) (segid="sbm1" and resid 3 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 2 and name ha) (segid="sbm2" and resid 3 and name hn) 1.8 0 2.4
!       {mw, 4.04, 8, 0, cn, amb} 

assign (segid="sbm1" and resid 2 and name hb*) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 2 and name hb*) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.7
!       {m, 2.08, 7, 1}

!amb assign (segid="sbm1" and resid 2 and name hg*) (segid="sbm1" and resid 3 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 2 and name hg*) (segid="sbm2" and resid 3 and name hn) 1.8 0 3.2
!       {w?, 2.47, 13/*, 1}, s in 4D but vw in 3D?

!R assign (segid="sbm1" and resid 4 and name hn) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 4 and name hn) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.1
!       {s, 8.11, 14?, 0}, 3a/c see 4ahn at 8.11, 3bhn sees 4bhn at 7.73

!M assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm1" and resid 3 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm2" and resid 3 and name hn) 1.8 0 4.2
!       {vw, 2.27, 6*, 1.0, amb}, or inter to 34hg2, 13hb ??

!NOTES 3D NOESY: noesy100- 201 98 29
!       ovlps hn62(E2) in 1H and one 15N plane away
!       NN (hn55) 129, ovlps hn62(E2)
!       (nh- 8.94; n= 121.37) hn70

!Leu 3b (nh- 9.01ppm) hn73
!NOTES 3D NOESY: noesy100- 194 95 28
!       NN (hn35) 7.76ppm, vw(9), 142
!NOTES 4D CN: could not find

!Leu 3c (nh- 8.92; n= 121.62) hn71
!       overlaps L3a in 1H and 15N in 3D





!Glu 4a
!SEQ
assign (segid="sbm1" and resid 3 and name hn) (segid="sbm1" and resid 4 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 3 and name hn) (segid="sbm2" and resid 4 and name hn) 1.8 0 1.1
!       {s?, 8.96, 7ov, 0}, 4ahn sees above, 4bhn see 9.04 but is vw, relatively stg for strip
 
assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 4 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 4 and name hn) 1.8 0 2.4
!       {mw, 4.04, 5?, 0}

!amb/R assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm1" and resid 4 and name hn) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm2" and resid 4 and name hn) 1.8 0 3.2
!       {w, 1.89, 6ov, 1.0}, not seen by E4bhn
 
assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm1" and resid 4 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm2" and resid 4 and name hn) 1.8 0 1.1
!       {s?, 1.75, 10 ov?, 1.0} 39hb* may contribute as inter

!amb assign (segid="sbm1" and resid 3 and name hg) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hg) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 1.54?, 1, 0, amb}

!SD? assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 0.99d', 2, 2.9, amb}

assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {w, 0.75, 3, 2.9, amb}

assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 4 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 4 and name hn) 1.8 0 1.1
!       {s?, 8.53-8, 7, 0}, this is 5a/chn; vw pk to 5bhn at 7.88 also seen; vice versa for E4bhn
 
!amb/DL assign (segid="sbm1" and resid 5 and name hd*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!amb/DL assign (segid="sbm2" and resid 5 and name hd*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {w, 1.73, 10 ov, 1} could be 39hb*??

!NOTES 3D NOESY: noesy100-273 129 31 
!       NN-1 (hn70/71) 98, could ovlp nn-2
!       NN-2 (hn62),  could ovlp nn-1
!Glu 4b (nh- 7.73ppm; n= 118.47) hn35
!NOTES 3D NOESY: noesy100- 305 142 33 
!       K5 NN (hn30) 7.89ppm, (~3), ~137 ovlps E4b hn35
!NOTES 4D CN: could not find ha=3.33





!Lys 5a

!SEQ
!R assign (segid="sbm1" and resid 4 and name hn) (segid="sbm1" and resid 5 and name hn) 1.8 0 1.5
!R assign (segid="sbm2" and resid 4 and name hn) (segid="sbm2" and resid 5 and name hn) 1.8 0 1.5
!       {m, 8.09, 7?, 0}, 4bhn vw at 7.79 seen by 5ahn, vw 7.74 by 5chn, w at 7.76 by 5bhn

assign (segid="sbm1" and resid 4 and name ha) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 4 and name ha) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
!       {w, 3.28, 7*, 0}, 4.28 is 4ahn, 5bhn sees 4bhn at 4.33
 
assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
!       {w, 2.24, 4, 1.0, amb} vw or not there for 5bhn

!M assign (segid="sbm1" and resid 6 and name hn) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
!M assign (segid="sbm2" and resid 6 and name hn) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
!       {w, 8.20, 4, 0}, this peak only shows for 5b-hn

!NOTES 3D NOESY: noesy100- 233 112 35
!       (nh- 8.57ppm; n= 117.59) hn24; multiple with hn26 and hn30 
!       A6a NN (hn83) 131, could ovlp nn-1
!       NN-2 (hn70/71) 97, could ovlp NN-3, not ovlpd in hn70/71 strip
!       NN-3 (hn62) 97, could ovlp NN-2

!Lys5c (nh- 8.51ppm; n= 117.59) hn26
!3D NOESY: noesy100- 238 114 35  
!       NN-1 (hn55), could ovlp nn 
!       NN (hn83)  131, could ovlp nn-1
!       NN-2 (hn70/71) 98, could ovlp NN-3
!       NN-3 (hn62) 98, could ovlp NN-2 
!4D CN: 1.65 may be hd and hg

!Lys 5b (nh- 7.88ppm; n= 118.15) hn30
!NOTES 3D NOESY: noesy100- 292 137 34  





!Ala 6a

!SEQ
assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 6 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 6 and name hn) 1.8 0 1.1
!       {s?, 8.55, 10, 0}, above is 5a/c-hn, 6b-hn sees 5b-hn at 7.90 (so does 6a-hn vw)

assign (segid="sbm1" and resid 5 and name ha) (segid="sbm1" and resid 6 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 5 and name ha) (segid="sbm2" and resid 6 and name hn) 1.8 0 2.4
!       {mw, 3.90-3, 6, 0}, above is 5a/c-ha, 6b-hn sees 5b-hn at 4.01

assign (segid="sbm1" and resid 5 and name hb*) (segid="sbm1" and resid 6 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 5 and name hb*) (segid="sbm2" and resid 6 and name hn) 1.8 0 1.1
!       {s, 1.89, 13?, 1}, above is 5a/c-hb*, 6b-hn sees 5b-hb* at 1.94 9 lvls
 
!amb assign (segid="sbm1" and resid 5 and name hg*) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 5 and name hg*) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
!       {vw, 1.43, 8*, 1.0, amb}, above is 5a-hg*, 6b-hn sees 5b/c-hg* at 1.48

!R assign (segid="sbm1" and resid 7 and name hn) (segid="sbm1" and resid 6 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 7 and name hn) (segid="sbm2" and resid 6 and name hn) 1.8 0 1.1
!       {s, 8.33, 10, 0}

!M assign (segid="sbm1" and resid 7 and name hg*) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 7 and name hg*) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
!       {vw, 2.84, 2, 1.0, amb}, notsen by 6b-hn

!NOTES 3D NOESY: noesy100- 279 131 26
!       aN-2 (hn55) 3.3ppm,~304, ovlpd w/another peak

!Ala 6b (nh- 8.18ppm) hn82
!NOTES 3D NOESY: noesy100- 267 126 26
!       M7 NN (hn8) 8.33ppm, (2), 121 could ovlp V8 nn+2
!       K5 aN-1 (hn30) 4.01ppm, (2), 280 could ovlp an-3,an-4
!       V8 NN+2 (hn42) 8.34ppm, (), could ovlp M7 nn
!       L3b aN-3 (hn70/71) 4.01ppm, (2), 280 could ovlp an-1/-4
!       E2 aN-4 (hn62) 4.01ppm, (2), 280 could ovlp an-1/-3
!NOTES 4D CN: could not find





!Met 7
!SEQ
assign (segid="sbm1" and resid 6 and name hn) (segid="sbm1" and resid 7 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 6 and name hn) (segid="sbm2" and resid 7 and name hn) 1.8 0 1.1
!       {s, 8.06, 10, 0}

assign (segid="sbm1" and resid 6 and name ha) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 6 and name ha) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
!       {w, 4.28, 2?, 0, amb}

!R assign (segid="sbm1" and resid 8 and name hn) (segid="sbm1" and resid 7 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 8 and name hn) (segid="sbm2" and resid 7 and name hn) 1.8 0 1.1
!       {s?, 8.5, 9?, 0}

!assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm1" and resid 7 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm2" and resid 7 and name hn) 1.8 0 4.2
!       {vw?, 1.21, 4, 1.5, ncn} viol as wk asbd8

!amb assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
!       {vw, 0.99, 7, 2.9, ncn}

!NOTES 3D NOESY
!       noesy100- 254 121 39
!       (nh- 8.33ppm; n= 115.25) hn8 close to hn9[N38], L44d&e
!       V8 NN (hn43) 114, could ovlp K5 nn-2, as well as L44,N38
!       K5 bN-1 (hn83) 365, ovlps L44hb and hg
!       K5 NN-2  (hn24), could ovlp nn, as well as L44,N38
!       A9 NN+2 9 (hn81) 140, could ovlp hn[9]N38 nn-1[13]
!       L3 aN-4 (hn70) (9/3), 279, could ovlp other peaks hn9[N38]an-4, ha12[L44a], ha10[L44]
!NOTES 4D CN
!       same coordinates as N38
!       ha dispersive in 3D 5 ctrs in 4D go with 3




!Val 8a

!SEQ
assign (segid="sbm1" and resid 7 and name hn) (segid="sbm1" and resid 8 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 7 and name hn) (segid="sbm2" and resid 8 and name hn) 1.8 0 1.1
!       {s?, 8.3, 7, 0} strong b/c signal split by 2 resonances

assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
!       {w, 2.54, 2, 1.0}

!R assign (segid="sbm1" and resid 9 and name hn) (segid="sbm1" and resid 8 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 9 and name hn) (segid="sbm2" and resid 8 and name hn) 1.8 0 1.1
!       {s?, 7.74, 6, 0} strong b/c signal split by 2 resonances

!NOTES 3D NOESY: noesy100- 239 113 33
!       (nh- 8.50ppm; n= 199.20) hn43 
!       NN-1 (hn8) 8.33, 121, could ovlp NN+2
!       NN+2 (hn52) 8.29, could ovlp nn-1
!       aN-3 (hn24) 3.90ppm, ovlps hn40[E67] an-1/an-3, but it's real
!NOTES 4D CN: V8 is in same cube as E67
!
!Val 8b (nh- 8.34ppm; n= 119.20) hn42, wkr than hn43
!NOTES 3D NOESY: noesy100- 253 120 32
!       NN-1 (hn) 8.33ppm, (),could ovlp hn42
!       NN+2 (hn65) 8.4ppm, (), could ovlp hn42 





!Ala 9
!SEQ
assign (segid="sbm1" and resid 8 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 8 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 1.1
!       {s?, 8.53, 8, 0}

assign (segid="sbm1" and resid 8 and name ha) (segid="sbm1" and resid 9 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 8 and name ha) (segid="sbm2" and resid 9 and name hn) 1.8 0 3.2
!       {w, 3.52, 4, 0}

assign (segid="sbm1" and resid 8 and name hb) (segid="sbm1" and resid 9 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 8 and name hb) (segid="sbm2" and resid 9 and name hn) 1.8 0 1.1
!       {s, 2.24, 10, 0}

assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {w, 1.21, 5, 2.9}

assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm1" and resid 9 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm2" and resid 9 and name hn) 1.8 0 3.2
!       {m/w, 0.96, 7, 2.9}

!R assign (segid="sbm1" and resid 10 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 10 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 1.1
!       {s, 8.31, 11, 0}

!SD? assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 4.12, 5*, 0, amb}

!amb assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 2.49, 2, 0, amb}

!NOTES 3D NOESY:
!       noesy100- 307 143 27
!       (nh- 7.71ppm; n= 122.98) hn81
!       V8a or b NN-1 (hn43) 114, could ovlp nn+2
!       L10 or b NN (hn52) 8.31ppm,, 122, could ovlp nn-2
!       M7 NN-2 (hn8) 8.33ppm, could ovlp nn
!       I11 NN+2 (hn65) 8.4ppm, could ovlp nn-1





!Leu 10a
!SEQ
assign (segid="sbm1" and resid 9 and name hn) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 9 and name hn) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.1
!       {s?, 7.74, 9, 0}

assign (segid="sbm1" and resid 9 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 9 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
!       {w, 4.28, 9*, 0, amb}

assign (segid="sbm1" and resid 9 and name hb*) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 9 and name hb*) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.1
!       {s, 1.65, 13, 1.5} some contribution may be from A6hb* as intermolecular

assign (segid="sbm1" and resid 11 and name hn) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 11 and name hn) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.1
!       {s, 8.47, 10, 0, amb}

!SD? assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
!       {vw, 3.39, 3*, 0, amb}

!amb assign (segid="sbm1" and resid 11 and name hg2/d*) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name hg2/d*) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
!       {vw, 0.10-2, 4*, 1.5}

!NOTES 3D NOESY: noesy100- 257 122 32
!       Leu 10a (nh- 8.29ppm; n= 119.76) hn52; strgr of the pair in the HSQC
!       Leu 10b (nh- 8.26ppm; n= 119.60) hn48





!Ile 11a
!SEQ
!R assign (segid="sbm1" and resid 10 and name hn) (segid="sbm1" and resid 11 and name hn)  1.8 0 3.2
!R assign (segid="sbm2" and resid 10 and name hn) (segid="sbm2" and resid 11 and name hn)  1.8 0 3.2
!       {w, 8.2, 3, ?}

assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 11 and name hn)  1.8 0 2.4
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 11 and name hn)  1.8 0 2.4
!       {mw, 4.12, 6?, 0, amb}

!amb assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm1" and resid 11 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm2" and resid 11 and name hn) 1.8 0 3.2
!       {w, 2.46, 3, 1} off in CS

!R assign (segid="sbm1" and resid 12 and name hn) (segid="sbm1" and resid 11 and name hn)  1.8 0 3.2
!R assign (segid="sbm2" and resid 12 and name hn) (segid="sbm2" and resid 11 and name hn)  1.8 0 3.2
!       {w, 8.1, 3, ?}

!NOTES 3D NOESY: noesy100- 246 117 29
!       Ile 11a (nh- 8.44ppm; n= 121.21) hn65 close to hn67 (V13), but wkr than hn67
!       Ile 11b (nh- 8.39ppm; n= 121.21) hn65a, wkr than hn65
!       NN (hn) 8.1ppm, (), could be ovlpd
!       NN-1 (hn) 8.2ppm, (), could be ovlpd

!NOTES 4D CN: too weak





!Asp 12
!SEQ
assign (segid="sbm1" and resid 11 and name hn) (segid="sbm1" and resid 12 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 11 and name hn) (segid="sbm2" and resid 12 and name hn) 1.8 0 1.1
!       {s?, 8.42, 9?, 0, amb}

assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 3.2
!       {w, 3.39, 5*, 0, amb}

assign (segid="sbm1" and resid 11 and name hb) (segid="sbm1" and resid 12 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 11 and name hb) (segid="sbm2" and resid 12 and name hn) 1.8 0 1.1
!       {s, 1.67, 10, 0}

!assign (segid="sbm1" and resid 11 and name hg2*) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 11 and name hg2*) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 0.15, 8*, 1.5, amb} 

!R assign (segid="sbm1" and resid 13 and name hn) (segid="sbm1" and resid 12 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 13 and name hn) (segid="sbm2" and resid 12 and name hn) 1.8 0 1.1
!       {s?, 8.42, 9?, 0}

!SD? assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 3.39, 5*, 0, amb 16ha}

!assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 1.21, 2, 2.9}

!NOTES 3D NOESY: noesy100- 269 127 30
!       Illhb could also be K26hb*
!        (nh- 8.15ppm; n= 120.73) hn64; in NOESY seems to have vw mult peak





!Val 13
!SEQ
assign (segid="sbm1" and resid 12 and name hn) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 12 and name hn) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.1
!       {s?, 8.17, 8, 0}

assign (segid="sbm1" and resid 12 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 12 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 3.2
!       {w, 4.28, 6*, 0, amb}

assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.7
!       {m, 2.90, 8, 1.0}

!RS assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.7
!       {m, 2.81, 8, 1.0}

!assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 2.4
!assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 2.4
!       {mw, 2.81-90, 6, 2.5} {DJW removed}

assign (segid="sbm1" and resid 14 and name hn) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 14 and name hn) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.1
!       {s?, 8.4, ?, 0}

!SD? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 4.2
!       {vw, 3.52, 1, 0, amb}

!assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
!assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
!       {w, 3.52, 3, 1.5} {DJW removed}

!NOTES 3D NOESY
!       (nh- 8.41ppm) hn67
!       noesy100- 248 118 29
!       F14 NN (hn50) 8.4ppm, could ovlp w/hn[67]- assumed f14hn-acd
!       I11 NN-2 (hn65) 8.4ppm, could ovlp w/hn[67]
!NOTES HNH (clvl=0.1): 119.68 (7) F14 and 120.73 D12





!Phe 14a
!Phe 14b
!SEQ
!R assign (segid="sbm1" and resid 13 and name hn) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 13 and name hn) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.1
!       {s, 8.4, ? ovlps 14hn, 0}

assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 14 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 14 and name hn) 1.8 0 2.4
!       {mw, 3.86, 5, 0, ncn}

assign (segid="sbm1" and resid 13 and name hb) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 13 and name hb) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.1
!       {s, 2.30, 10, 0}

assign (segid="sbm1" and resid 13 and name hg1*) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 13 and name hg1*) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.7
!       {m, 1.21, 9, 1.5, ncn}

assign (segid="sbm1" and resid 15 and name hn) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 15 and name hn) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
!       {w, 8.72, 4, 0}

!NOTES 3D NOESY: noesy100- ~244 117 31
!       V13 NN-1 ovlps diag
!       D12 NN-2 (hn64) 8.17ppm very weak but seems to be there
!NOTES 4D CN
!       an-4 or G66 4.15 in 3D and 4.17 in 4D, 13C goes w/G66 not an-4 sofrom another cube ?
!       Phe 14a (nh- 8.47ppm; n= 119.76) hn50 strgr of the pair 
!       Phe 14b (nh- 8.43ppm; n= 119.84) hn51





!His 15
!SEQ
!R assign (segid="sbm1" and resid 14 and name hn) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 14 and name hn) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
!       {vw, 8.44, 7*, 0}

assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
!       {vw, 3.49, 5*, 0} 

assign (segid="sbm1" and resid 14 and name hb*) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name hb*) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
!       {vw, 2.68, 7*, 1.0}

!assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
!       {vw, 6.24, 7*, 2.4} DJW removed}

!amb assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
!       {vw, 7.11, 3*, 2.4}, could be F73he*, 16he21, 73hz, 70hz

!R assign (segid="sbm1" and resid 16 and name hn) (segid="sbm1" and resid 15 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 16 and name hn) (segid="sbm2" and resid 15 and name hn) 1.8 0 1.7
!       {m?, 8.33, 3, 0} med-stg relative to diagonal

!NOTES 3D NOESY: noesy100- 219 106 35
!       bN-1 (hn50) 3.14ppm, (4/2), ovlps beta2
!       NN-2 (hn67) 8.4ppm, could ovlp NN-1 
!       (nh- 8.74ppm; n= 117.42) hn109 - VERY WEAK SIGNAL FOR 3D AND 4D





!Gln 16
!SEQ
assign (segid="sbm1" and resid 15 and name hn) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 15 and name hn) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.7
!       {m?, 8.74, 5, 0} 

assign (segid="sbm1" and resid 15 and name ha) (segid="sbm1" and resid 16 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 15 and name ha) (segid="sbm2" and resid 16 and name hn) 1.8 0 3.2
!       {w, 5.15, 3, 0}

assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 16 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 16 and name hn) 1.8 0 4.2
!       {vw, 3.22, 9*, 1.0}

!RS assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 16 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 16 and name hn) 1.8 0 4.2
!       {vw, 3.09, 9*, 1.0}

!R assign (segid="sbm1" and resid 17 and name hn) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 17 and name hn) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.1
!       {s, 7.38, 10, 0}

!assign (segid="sbm1" and resid 17 and name hb*) (segid="sbm1" and resid 16 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 17 and name hb*) (segid="sbm2" and resid 16 and name hn) 1.8 0 3.2
!       {w, 2.65, 4, 1.0, amb} {DJW removed}

!NOTES 3D NOESY: noesy100- 255 120 27
!       F14 NN-2 (hn50) 8.4ppm, (),could ovlp diag
!       (nh- 8.32ppm; n= 122.25) hn75; close in 15n/1H to hn74(E72)





!Tyr 17
!SEQ
assign (segid="sbm1" and resid 16 and name hn) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 16 and name hn) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.1
!       {s, 8.33, 11, 0}

assign (segid="sbm1" and resid 16 and name ha) (segid="sbm1" and resid 17 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 16 and name ha) (segid="sbm2" and resid 17 and name hn) 1.8 0 2.4
!       {mw?, 3.82, 7&1  ovlp w/13ha?, 0, ncn}

assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.7
!       {m, 2.38, 10&1, 1.0}

!RS assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.7
!       {m?, 2.19, 10ovlp/4, 1.0}

assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 17 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 17 and name hd*) 1.8 0 3.2
!       {w, 2.20, 4, 3.4}

assign (segid="sbm1" and resid 16 and name hg*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 16 and name hg*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {w, 2.19, 10ovlp/5, 1.0}

!R assign (segid="sbm1" and resid 18 and name hn) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 18 and name hn) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.7
!       {m, 9.67, 8, 0}

assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 4.01, 7*, 0, amb}

!assign (segid="sbm1" and resid 18 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 18 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 3.49, 2ov?, 1.0, amb} {DJW removed}

!NOTES 3D NOESY (nh- 7.37ppm; n= 115.73) hn14
!       noesy100- 336 156 38
!       aN-2 (hn109) 5.15ppm, other signals are present in 4D CN at 5.1 that aren't H15
!NOTES 4D CN
!       aN-1 (hn75) 3.82ppm is only 1 contour
!       not all Y17 peaks optimize at one 15N value
!       Q16hg2 could alos be M79hb1





!Ser 18
!SEQ
assign (segid="sbm1" and resid 17 and name hn) (segid="sbm1" and resid 18 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 17 and name hn) (segid="sbm2" and resid 18 and name hn) 1.8 0 1.1
!       {s, 7.38, 1, 0} strong relative to other peaks

assign (segid="sbm1" and resid 17 and name ha) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 17 and name ha) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
!       {w, 4.15, 2*, 0}

assign (segid="sbm1" and resid 17 and name hb*) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 17 and name hb*) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
!       {w, 2.65, 8*, 1}

!R assign (segid="sbm1" and resid 19 and name hn) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 19 and name hn) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
!       {w, 8.06, 3*, 0}

!NOTES 3D NOESY: noesy100- 140 72 29
!       (nh- 9.64ppm; n= 121.37) hn112  vwk peak, may be multiple
!       seems to have mult peaks in NOESY 9.66, 9.63, 9.60
!       aN-4 (hn50) 3.49ppm, could ovlp beta
!NOTES 4D CN - too weak






!Gly 19
!SEQ
!assign (segid="sbm1" and resid 18 and name hn) (segid="sbm1" and resid 19 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 18 and name hn) (segid="sbm2" and resid 19 and name hn) 1.8 0 3.2
!       {w, 9.67, 1}{DJW removed for now}

!amb assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 19 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 19 and name hn) 1.8 0 ?
!       {?, 3.9, ? ovlp 19ha1}

!assign (segid="sbm1" and resid 18 and name hb*) (segid="sbm1" and resid 19 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 18 and name hb*) (segid="sbm2" and resid 19 and name hn) 1.8 0 3.2
!       {w, 3.47, 4*}{DJW removed for  now}

!R assign (segid="sbm1" and resid 20 and name hn) (segid="sbm1" and resid 19 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 20 and name hn) (segid="sbm2" and resid 19 and name hn) 1.8 0 3.2
!       {w, 7.17, 3, 0}

!assign (segid="sbm1" and resid 20 and name hb*) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 20 and name hb*) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
!       {vw, 1.84, 5*, 1.0, amb}

!NOTES 3D NOESY: noesy100- 280 132 51
!       S18 aN-1 (hn112) 3.9ppm, could ovlp alpha1
!       (nh- 8.02ppm; n= 107.28) hn1, may be multiple





!Arg 20
!SEQ
assign (segid="sbm1" and resid 19 and name hn) (segid="sbm1" and resid 20 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 19 and name hn) (segid="sbm2" and resid 20 and name hn) 1.8 0 4.2
!       {w, 8.04, 3}

!amb/R assign (segid="sbm1" and resid 19 and name ha*) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 19 and name ha*) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
!       {w?, 3.96, 10ovlp? 20ha?, amb}

!assign (segid="sbm1" and resid 19 and name ha*) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 19 and name ha*) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
!       {w, 3.71, 3, amb}{DJW removed for now}

!R assign (segid="sbm1" and resid 21 and name hn) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 21 and name hn) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
!       {w, 7.79, 6}

!NOTES 3D NOESY: noesy100- 353 163 33
!       (nh- 7.17ppm; n= 118.63) hn38





!Glu 21
!SEQ
assign (segid="sbm1" and resid 20 and name hn) (segid="sbm1" and resid 21 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 20 and name hn) (segid="sbm2" and resid 21 and name hn) 1.8 0 1.1
!       {s?, 7.19, 9} 37hd21 7.18-37hn contributing ?

assign (segid="sbm1" and resid 20 and name ha) (segid="sbm1" and resid 21 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 20 and name ha) (segid="sbm2" and resid 21 and name hn) 1.8 0 3.2
!       {m, 3.96, 8/6, cn 4.04/58.9}, L3,L10,E34,E51,E58,E72,F88 also listed for 4D CS

assign (segid="sbm1" and resid 20 and name hb*) (segid="sbm1" and resid 21 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 20 and name hb*) (segid="sbm2" and resid 21 and name hn) 1.8 0 3.2
!       {w, 1.86, 12ov&6, ncn}

!amb assign (segid="sbm1" and resid 22 and name hn) (segid="sbm1" and resid 21 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 22 and name hn) (segid="sbm2" and resid 21 and name hn) 1.8 0 ?
!       {?, 8.33, 11, amb} could be 38hn 8.32 to 37hn

!NOTES 3D NOESY: noesy100- ~302 142/143 38
!       G22 NN (hn3) 8.3ppm, could ovlp N37 nn
!       (nh- 7.77ppm; n= 115.81) (hn15) - close N37 (hn13) in 1H and 15N





!Gly 22
!SEQ
assign (segid="sbm1" and resid 21 and name hn) (segid="sbm1" and resid 22 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 21 and name hn) (segid="sbm2" and resid 22 and name hn) 1.8 0 4.2
!       {vw, 7.79, 9*}

assign (segid="sbm1" and resid 21 and name hb*) (segid="sbm1" and resid 22 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 21 and name hb*) (segid="sbm2" and resid 22 and name hn) 1.8 0 3.2
!       {s, 1.91, 10/9}, {m, 2.08, 8/7}{DJW moved down to weak for test}

assign (segid="sbm1" and resid 21 and name hg*) (segid="sbm1" and resid 22 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 21 and name hg*) (segid="sbm2" and resid 22 and name hn) 1.8 0 3.2
!       {m, 2.19, 9/~9, cn}{moveed to wak for test} DJW}

!R assign (segid="sbm1" and resid 23 and name hn) (segid="sbm1" and resid 22 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 23 and name hn) (segid="sbm2" and resid 22 and name hn) 1.8 0 4.2
!       {vw, 8.63, 8*, 0}

!amb/art assign (segid="sbm1" and resid 23 and name ha) (segid="sbm1" and resid 22 and name hn) 1.8 0 1.1
!amb/art assign (segid="sbm2" and resid 23 and name ha) (segid="sbm2" and resid 22 and name hn) 1.8 0 1.1
!       {s, 4.48, 3*/>15, 0, cn}, no clear peak in 3d, only 4d
!NOTES 3D NOESY: noesy100- 252 120 48
!NOTES 4D CN
!       (nh- 8.35ppm; n= 109.13) hn3
!       E21hb1 could also be K55hb1,E91hb1,K5hb*,M57hb2
!       E21hb2 could also be K55hb2,E91hb2,V52hb,V53hb,V80hb
!       E21hg* could also be E46hg*,E49hg2






!Asp 23
!SEQ
assign (segid="sbm1" and resid 22 and name hn) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 22 and name hn) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
!       {vw, 8.39, 4*}

assign (segid="sbm1" and resid 22 and name ha*) (segid="sbm1" and resid 23 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 22 and name ha*) (segid="sbm2" and resid 23 and name hn) 1.8 0 1.7
!       {s?, 3.88, 11&4}

!RS assign (segid="sbm1" and resid 22 and name ha*) (segid="sbm1" and resid 23 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 22 and name ha*) (segid="sbm2" and resid 23 and name hn) 1.8 0 1.7
!       {m, 3.68, 9/0?, amb}, G22ha2 makes sense in 3d; 4D sees wk G19ha2 but looks too far

!amb assign (segid="sbm1" and resid 24 and name hn) (segid="sbm1" and resid 23 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 24 and name hn) (segid="sbm2" and resid 23 and name hn) 1.8 0 ?
!       {w?, 8.57, 10, ovlp 23hn}

!NOTES 3D NOESY
!       (nh- 8.61ppm; n= 125.47) hn86
!       noesy100- 229 110 23
!       NN (hn) 8.57ppm, could ovlp hn86 
!NOTES 4D CN: Close to O1 in D1, so signal not so good





!Lys 24
!SEQ
!amb assign (segid="sbm1" and resid 23 and name hn) (segid="sbm1" and resid 24 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 23 and name hn) (segid="sbm2" and resid 24 and name hn) 1.8 0 1.7
!       {m, 8.6, ?}

assign (segid="sbm1" and resid 23 and name ha) (segid="sbm1" and resid 24 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 23 and name ha) (segid="sbm2" and resid 24 and name hn) 1.8 0 3.2
!       {w, 4.48, 5*}

assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 24 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 24 and name hn) 1.8 0 3.2
!       {w, 2.7, 3} 

!RS assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 24 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 24 and name hn) 1.8 0 3.2
!       {w, 2.6, 4}

!R assign (segid="sbm1" and resid 25 and name hn) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 25 and name hn) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 9.17, 1}

!amb assign (segid="sbm1" and resid 25 and name ha) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 25 and name ha) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 4.91, 4*, amb}

!NOTES 3D NOESY: noesy100- 232 111 22
!       NN-1 (hn86) 8.6ppm,could ovlp hn106
!       beta-N-1 (hn86) ovlps hn86 (D23) from 15N plane one up
!NOTES 4D CN: ha only sidechain atom of K24 present





!His 25
!SEQ
assign (segid="sbm1" and resid 24 and name hn) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 24 and name hn) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 8.57, 7*}

assign (segid="sbm1" and resid 24 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 24 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 4.26, 2}, could also be D12 ,E45,D54; 4ctrs in 4D 1 in 3D go with 24

assign (segid="sbm1" and resid 24 and name hb*) (segid="sbm1" and resid 25 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 24 and name hb*) (segid="sbm2" and resid 25 and name hn) 1.8 0 3.2
!       {w, 1.70, 3, 1}

!SD assign (segid="sbm1" and resid 24 and name hg*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!SD assign (segid="sbm2" and resid 24 and name hg*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 1.13, 1, 1}

assign (segid="sbm1" and resid 26 and name hn) (segid="sbm1" and resid 25 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 26 and name hn) (segid="sbm2" and resid 25 and name hn) 1.8 0 1.1
!       {s, 7.71, 9} stg relative to other peaks and diagonal

!amb assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 1.26, ~12*, 1.0, amb}

!amb assign (segid="sbm1" and resid 26 and name hg*/d*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 26 and name hg*/d*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 1.51, 1, 1/0, amb}

!AMB
!art? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 3.52, 3*, 0, amb} 

!amb assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 5.34, 7*, 0} , D69ha sees wk pk @ 9.10, K26ha sees vw pk @ 9.19 - ??

!NOTES 3D NOESY: noesy100- 184 90 35
!       (nh- 9.14ppm; n= 117.50) hn25 close to hn21 (E51) in 1H and 15N
!       K26 (NN) 7.71ppm, could ovlp E21(n-2) from next 15N plane, so use 6 ctrs vs. 9
!       8.57/7.11 are dispersive so intensity may be reduced
!       6.78/7.11 correspond to Q16 he22 and he21, both are present in 200 ms NOESY
!NOTES 4D CN: ha 7 ctrs in 4D 1 in 3D go with 4 ctrs






!Lys 26
!SEQ
!R assign (segid="sbm1" and resid 25 and name hn) (segid="sbm1" and resid 26 and name hn) 1.8 0 1.5
!R assign (segid="sbm2" and resid 25 and name hn) (segid="sbm2" and resid 26 and name hn) 1.8 0 1.5
!       {m, 9.17, 9, 0}

assign (segid="sbm1" and resid 25 and name ha) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 25 and name ha) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 4.91, 2, 0}

!RS assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 3.66, 8*, 1.0}

assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 3.2
!       {w, 3.25, 3, 1.0}

!R assign (segid="sbm1" and resid 27 and name hn) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 27 and name hn) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 8.69, 8*, 0}

!assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 0.61-4, 5*, 2.9} {DJW removed}

!NOTES 3D: noesy100- 309 144 35 
!       H25 (NN-1) 9.17ppm, (9), 90, could also be F70; F70 has 7.11/7.30
!NOTES 4D CN
!       hb could also ovlp I11hb,Ihb
!       hd 5 at H=596, 3 at H=595, split difference and use 4 contours
!       hg1 could ovlp K5,K28,K55
!       hg2 could ovlp K33,K48
!       hd* could ovlp K48hd*
!NOTES 13C NOESY: 23hb1-26ha could also be 69hb2 (commented out above), but probably to 23hb1
!       33ha-26hb* could also be from s18b* or v8(ab)ha; 
!       viol!- now think above is 33ha-36hb, 36hb & K26hb* overlap
!       23hb1-26hg2 could also be intra to 26he2, which may be at 2.72(42.07)





!Leu 27
!SEQ
assign (segid="sbm1" and resid 26 and name hn) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 26 and name hn) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
!       {vw, 7.71, 7*, 0}

assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.1
!       {s?, 5.37, ~17 ovlp?, 0, amb}
!       D69ha@5.34/51.6, K26ha@5.37/54.3, 26ha sees w @8.62, 69ha sees vw @8.77 

assign (segid="sbm1" and resid 26 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 26 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.7
!       {s?, 1.73, ~13, 1.0}, maybe 28hb2 or 28hd*, 28hd* sees wk pk @8.67 so assign 28hd* below

!amb assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
!       {w?, 1.26, 9 ov 27hb2?, 1.0, amb}

!amb assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
!       {w?, 1.51, 12 ovlp 27hb1/g ?, 1.0, amb}

!amb assign (segid="sbm1" and resid 26 and name hd*) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 26 and name hd*) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
!       {w?, 1.51, 12 ovlp 27hb1/g ? , 1.0, amb}

!R assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
!       {vw, 9.23, 9*, 0}

!amb assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
!       {vw, 2.33, 7*ov, 1.0}

!amb assign (segid="sbm1" and resid 28 and name hd*) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 28 and name hd*) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
!       {w?, 1.73, ~13 ovlp 26hb* ?, 1}

!NOTES 3D NOESY: noesy100- 223 107 31
!       ha missing in 3D; very weak in 200ms
!NOTES 4D NOESY: too weak, in solvent ridge





!Lys 28
!SEQ
assign (segid="sbm1" and resid 27 and name hn) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 27 and name hn) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 8.71, 7*, 0}

!amb assign (segid="sbm1" and resid 27 and name hn) (segid="sbm1" and resid 28 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 27 and name hn) (segid="sbm2" and resid 28 and name hd*) 1.8 0 4.2
!       {vw, 8.67, 2, 1.0}

assign (segid="sbm1" and resid 27 and name ha) (segid="sbm1" and resid 28 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 27 and name ha) (segid="sbm2" and resid 28 and name hn) 1.8 0 1.1
!       {s?, 4.80, >10, 0, 4d15n}

!assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 1.26, 4ov, 1.0, amb}

assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
!       {m, 0.64, 8, 3.4}

assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 9.15, 7*, 0}

!amb assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
!       {w?, 1.54, 9 ov 28hg*?, 1.0} dont think so

!NOTES 3D NOESY: noesy100- 179 88 24
!       NN (hn89) 9.15ppm, vw(7), 91, nearly ovlps hn85
!NOTES 4D CN: L27 an >10 in 4D vw in 3D go with 5 ctrs




!Lys 29
!SEQ
!R assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 ?
!R assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 ?
!       {w?, 9.1, ? ovlps own hn, 0}    

assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.1
!       {s, 4.85, 10/>>10, 0, ncn}

!SD? assign (segid="sbm1" and resid 28 and name he*) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 28 and name he*) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 3.03, 3*, 1.0, amb}

!R assign (segid="sbm1" and resid 30 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 30 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.7
!       {m, 9.37, 7, 0}

!SD? assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 4.17, 5*ov, 0, amb}

!NOTES 3D NOESY: noesy100- 188 92 21
!       NN-1 (hn) ppm, (), ovlps hn89
!NOTES 4D CN: ha NOEs fairly strong, the rest are weak
!NOTES 13C: K29ha close to S41(e)hb at 3.79(61.90) so could have some ambiguity





!Ser 30
!SEQ
assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.7
!       {m, 9.10, 8, 0}

assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.7
!       {m?, 2.33, >10/0, 1} 29hb1 at 2.33

!amb assign (segid="sbm1" and resid 29 and name hg*) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 29 and name hg*) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.7
!       {m?, 1.75, ~10, 1, amb}

!assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 30 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 30 and name hn) 1.8 0 3.2
!       {w, 1.53, 5, 1.0} {DJW removed}

!RS assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 1.08, 7*, 1.0}

!SD? assign (segid="sbm1" and resid 29 and name he*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 29 and name he*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 2.81, 4*, 1}

assign (segid="sbm1" and resid 31 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 31 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.1
!       {s, 7.00, 10, 0}

assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 2.52, 6*, 1.0, amb}

!NOTES 3D NOESY: noesy100- 166 83 40 
!NOTES 4D CN: none of the NOEs to K29 are in the 4D





!Glu 31
!SEQ
!R assign (segid="sbm1" and resid 30 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 30 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.1
!       {s?, 9.36, 9, 0}

assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 31 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 31 and name hn) 1.8 0 2.4
!       {mw, 4.17, 5, 0}

assign (segid="sbm1" and resid 30 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 30 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 2.4
!       {mw, 3.88, 6, 1}

!R assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.1
!       {s, 8.42, >10, 0}

!amb/SD? assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!amb/SD? assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 4.01, 2, 0, amb}, S18ha and L32ha at 4.01 - 18ha looks too far
!       G19ha1 at 3.98 but it sees 7.01 and only 31hn makes sense to 19ha1

!amb assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
!       {w, 1.35, 3, 1.0, amb}

!NOTES 3D NOESY: noesy100- 368 170 25





!Leu 32
!SEQ
assign (segid="sbm1" and resid 31 and name hn) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 31 and name hn) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.1
!       {s, 7.00, >10, 0}

assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
!       {m, 2.52, 8/5, 1.0}

!RS assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
!       {w?, 2.05, 6&0, 1.0}

assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
!       {w, 2.35, 5, 1.0, ncn}

!art? assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {vw, 2.5, 3, 3.9}

!R assign (segid="sbm1" and resid 33 and name hn) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 33 and name hn) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.1
!       {s, 8.06, 10, 0}

!SD? assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
!       {vw, 3.49, 7*, 0, amb}

!SD? assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
!SD? assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
!       {w, 1.65, 3, 1.0, ncn}

!amb/art? assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {vw, 1.42, 3, 3.9}

!amb/art? assign (segid="sbm1" and resid 33 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!amb/art? assign (segid="sbm2" and resid 33 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {w, 2.20, 4, 3.9}

!NOTES 3D NOESY: noesy100- 249 118 27





!Lys 33
!SEQ
assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.1
!       {s?, 8.42, 10, 0} 

assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 2.4
!       {mw, 4.01, 6ov, 0} 

assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.1
!       {s, 2.19, 11/5, 1.0, ncn}

!amb/RS assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!amb/RS assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w?, 1.35 ov, 6, 1.0, n}

!amb assign (segid="sbm1" and resid 32 and name hg) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 32 and name hg) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.7
!       {m?, 1.51, 8/?, 0, n, amb} nothing else looks close enough

assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {w, 0.94, 5, 2.9, ncn}

!R assign (segid="sbm1" and resid 34 and name hn) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 34 and name hn) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.1
!       {s, 6.92, 11, 0}

!amb assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 4.04, 6ov, 0, amb}

!NOTES 3D NOESY: noesy100- 278 131 31
!       NN-2 (hn84) 7.0ppm, (), could ovlp NN





!Glu 34
!SEQ
assign (segid="sbm1" and resid 33 and name hn) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 33 and name hn) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.1
!       {s, 8.06, >10, 0}   

assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 34 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 34 and name hn) 1.8 0 2.4
!       {mw, 3.49, 6, 0}

assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.1
!       {s, 1.97, >10&8, 1.0}

!RS assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.7
!       {m, 1.65, ~10&5, 1.0}

!assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 34 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 34 and name hn) 1.8 0 3.2
!       {w, 1.24, 5, 1.0, n, amb} could be 13hg1*/hg2* or 32hd1* but both look too far {DJW removed}

!SD? assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 1.46, 1, 1.0, n, amb}

!SD? assign (segid="sbm1" and resid 33 and name he*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 33 and name he*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 2.87, 6*, 1.0, amb}

!R assign (segid="sbm1" and resid 35 and name hn) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 35 and name hn) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.1
!       {s, 8.17, 10, 0}

!assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 0.94, 2, 1.0, n, amb} 32hd2* also at 0.94 but looks too far

!NOTES 3D NOESY: noesy100- 375 173 34





!Leu 35
!SEQ
assign (segid="sbm1" and resid 34 and name hn) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 34 and name hn) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.1
!       {s, 6.92, >10, 0}

assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 35 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 35 and name hn) 1.8 0 2.4
!       {mw?, 4.04, 12ov, 0, amb}

assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
!       {m?, 2.33, 13ovlp/~12, 1.0} viol at stg in asbd8

!RS assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
!       {m?, 2.19, 11/~12, 1.0} viol as stg in asbd8, and as med in asbd9
 
assign (segid="sbm1" and resid 34 and name hg*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 34 and name hg*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {w, 2.46, 3, 1.0, ncn}

!RS assign (segid="sbm1" and resid 34 and name hg*) (segid="sbm1" and resid 35 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 34 and name hg*) (segid="sbm2" and resid 35 and name hn) 1.8 0 3.2
!       {w, 2.28, 5, 1.0, ncn}

assign (segid="sbm1" and resid 36 and name hn) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 36 and name hn) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.1
!       {s, 8.58, 10, 0}

!SD? assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {vw, 3.22, 5*, 0, amb}

assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d', m, 3.19, 10, 2.9}

!amb assign (segid="sbm1" and resid 36 and name hb) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 36 and name hb) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {vw, 1.67, >10ov/4, 0, cn} may be in shoulder of 1.67

!amb assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 35 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 35 and name hn) 1.8 0 3.2
!       {w?, 0.77, 8, 1.0} other possibilities at 0.77 L3hd2* and V77hg1* - both look too far

!assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d', w, 0.78, 4, 4.4} {DJW removed}

!assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d', w, 0.57, 5, 4.4} {DJW removed}

!NOTES 3D NOESY: noesy100- 268 127 28
!NOTES 4D CN
!       L32ha could also be L44, M57, E91 ha's
!       L35ha could also overlap Q50ha, Q71ha
!       L35bn-1 could overlap E49hb1, E72hb1






!Ile 36
!SEQ
!R assign (segid="sbm1" and resid 35 and name hn) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 35 and name hn) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.7
!       {m, 8.17, 7, 0}

assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 2.4
!       {mw, 3.52, 5?, 0, amb} ovlp pk at 3.52?

!amb/RS assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.1
!amb/RS assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.1
!       {s?, 1.65, >10ov/7?, 1.0, cn} strong shoulder on pk at 1.75

assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.7
!       {m, 0.94, 7/2, 1.0, cn} 

!amb assign (segid="sbm1" and resid 35 and name hg) (segid="sbm1" and resid 36 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 35 and name hg) (segid="sbm2" and resid 36 and name hn) 1.8 0 ?
!       {?, ~0.78, 1, 0, cn} 36hg12 and 36hg2* also at ~0.78

assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 36 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 36 and name hn) 1.8 0 4.2
!       {w?, 0.59, 10ov/?, 2.9} 36hd* at 0.59 also

!R assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
!       {w, 0.57, 6, 4.4}

!RS assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {w, 0.39, 3, 2.9, amb} L60hd1* also at 0.39

!R assign (segid="sbm1" and resid 37 and name hn) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 37 and name hn) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.7
!       {m, 7.82, 7, 0}

!SD? assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 4.2
!       {vw, 4.20, 6*, 0, amb}

!assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 1.5
!assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 1.5
!       {m, 4.19, 8, 1.5} {DJW removed}

!NOTES 3D NOESY: noesy100- 235 112 29
!NOTES 4D CN: V56hg2 signal doesn't max at H=522





!Asn 37
!SEQ
assign (segid="sbm1" and resid 36 and name hn) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 36 and name hn) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.1
!       {s, 8.58, 11, 0} 

assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 2.4
!       {mw, 3.22, 6, 0}

assign (segid="sbm1" and resid 36 and name hb) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 36 and name hb) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.1
!       {s, 1.78, 13/7, 0} 36hg11 also at ~1.78

!amb assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.7
!       {m, 1.78, 13/?, 1.0, amb} 36hb also at ~1.78

!RS assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 37 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 37 and name hn) 1.8 0 3.2
!       {w?, 0.80, 12/?, 1.0, amb} 36hg12 also at 0.78, viol as med for asbd8

assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 3.2
!       {m, 0.80, 12/7, 1.5, cn} 36hg12 also at 0.78

assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {w, 0.58, 5, 1.5, ncn}

assign (segid="sbm1" and resid 38 and name hn) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 38 and name hn) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.1
!       {s, 8.33, 10, 0}

!SD? assign (segid="sbm1" and resid 38 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 38 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 4.69, ~7*, 0, amb}

!assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 3.03, ~9*, 1.0, ncn}

!art/SD? assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!art/SD? assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 7.57, 6*, 1.0, amb}  E89hn also at 7.56


!NOTES 3D NOESY: noesy100- 300 141 38






!Asn 38
!SEQ
!amb/R assign (segid="sbm1" and resid 37 and name hn) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.1
!amb/R assign (segid="sbm2" and resid 37 and name hn) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.1
!       {s, 7.81, ~11, 0}

assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 38 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 38 and name hn) 1.8 0 2.4
!       {mw, 4.20, 5, 0} 

assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.1
!       {s, 2.71, ~14/7?, 1.0, cn}

!amb assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.7
!       {w?, 2.57, ~12/6?, 1.0, cn} ovlps M7hb (M7hn close to 38hn in CS)

!R assign (segid="sbm1" and resid 39 and name hn) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 39 and name hn) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.7
!       {m, 9.18, 9, 0}

!NOTES 3D NOESY: noesy100- 255 121 39
!NOTES 4D CN: N37ha could also be E21ha
!no good evidence for 35ha-38hb1/2 NOE, but assigned 38hb2-35ha
!dont see 41hb*-38ha or vice versa, could be b/c 38ha at carrier frequencey





!Glu 39
!SEQ
assign (segid="sbm1" and resid 38 and name hn) (segid="sbm1" and resid 39 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 38 and name hn) (segid="sbm2" and resid 39 and name hn) 1.8 0 1.1
!       {s, 8.33, 9} stg relative to other pks

!amb assign (segid="sbm1" and resid 38 and name ha) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 38 and name ha) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 3.66, 0*}

assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 39 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 39 and name hn) 1.8 0 1.7
!       {m, 3.03, 6/6, cn}

!amb assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
!       {w, 2.79, 10/5, 1.0, cn} ovlps 39hg1

!SD? assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 7.57, 2*, 1.0} 

!assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 7.06, 9*, 1.0} {DJW removed}

!R assign (segid="sbm1" and resid 40 and name hn) (segid="sbm1" and resid 39 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 40 and name hn) (segid="sbm2" and resid 39 and name hn) 1.8 0 1.1
!       {s, 7.82, 10, 0} 

!amb assign (segid="sbm1" and resid 40 and name hg) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 40 and name hg) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 1.46-8, 3*, 1.0}

!3D NOESY: noesy100-  184 90 39
!4D CN: hb1? Wk signal at 2.41, 30.32 which could ovlp hg2 in 3D
!13C: 39hb*-36ha assigned, dont see 36ha-39hb*





!Leu 40
!SEQ
assign (segid="sbm1" and resid 39 and name hn) (segid="sbm1" and resid 40 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 39 and name hn) (segid="sbm2" and resid 40 and name hn) 1.8 0 1.1
!       {s, 9.18, 10}

assign (segid="sbm1" and resid 39 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 39 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 4.86, 3*, ncn}

assign (segid="sbm1" and resid 39 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 39 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 1.7
!       {m, 1.73, 8&3}

!amb/SD? assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!amb/SD? assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
!       {w, 2.35, 3, ncn}

!R assign (segid="sbm1" and resid 41 and name hn) (segid="sbm1" and resid 40 and name hn) 1.8 0 1.5
!R assign (segid="sbm2" and resid 41 and name hn) (segid="sbm2" and resid 40 and name hn) 1.8 0 1.5
!       {m, 6.73, 8}

!assign (segid="sbm1" and resid 41 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 41 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 3.85, 1, amb}

!amb assign (segid="sbm1" and resid 41 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 41 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 4.04, 9*, amb}, could be 2ha or 3ha at 4.04 also, but no cfilt for these

!NOTES 3D NOESY: noesy100- 298 139 33
!Dont see 40hb*-37ha or 37ha-40hb*





!Ser 41d - SEQ
assign (segid="sbm1" and resid 40 and name hn) (segid="sbm1" and resid 41 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 40 and name hn) (segid="sbm2" and resid 41 and name hn) 1.8 0 1.7
!       {m?, 7.82, 9/7/5}       strong relative to other peaks

assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 41 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 41 and name hn) 1.8 0 3.2
!       {w, 5.04, 4} 

!M assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 2.08, 9*}

!assign (segid="sbm1" and resid 40 and name hg) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 40 and name hg) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 1.48, 5*}

!amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 0.94, 5*, amb} 80hg2*

assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 0.71, ~8*, amb} ovlps 3hd2* at 0.75 ?

!M assign (segid="sbm1" and resid 42 and name hn) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 42 and name hn) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 9.72, 1}

!NOTES 3D NOESY: noesy100- 394 181 44
!       (nh- 6.70ppm; n= 111.79) hn97  mult peak with 98/99

!Ser 41e (nh- 6.71ppm; n= 112.27) hn98
!NOTES 3D NOESY: noesy100- 393 ~181 43
!       7.41 is dispersive
!NOTES 4D CN: overlaps Ser 41d

!Ser 41f (nh- 6.78ppm; n= 112.75) hn99
!NOTES 3D NOESY: noesy100-  387 ~178 43
!       7.41 is dipsersive
!NOTES 4D CN: Ser41f missing or too weak 





!His 42d - SEQ
!R assign (segid="sbm1" and resid 41 and name hn) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 41 and name hn) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
!       {vw, 6.70, 9*} 

assign (segid="sbm1" and resid 41 and name ha) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 41 and name ha) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
!       {vw, 4.04, 5*}

assign (segid="sbm1" and resid 41 and name hb*) (segid="sbm1" and resid 42 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 41 and name hb*) (segid="sbm2" and resid 42 and name hn) 1.8 0 3.2
!       {w, 3.88, 1}

assign (segid="sbm1" and resid 43 and name hn) (segid="sbm1" and resid 42 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 43 and name hn) (segid="sbm2" and resid 42 and name hn) 1.8 0 1.1
!       {s?, 8.47, 6}   strong relative to other peaks

!NOTES 3D NOESY: noesy100- 135 70 27

!His 42e (nh- 9.57ppm; n= 122.25) hn105
!NOTES 3D NOESY: noesy100- 148 75 28

!His 42f (nh- 9.46ppm; n= 121.37) hn100
!NOTES 3D NOESY: noesy100- 157 79 29





!Phe 43d
!SEQ
!R assign (segid="sbm1" and resid 42 and name hn) (segid="sbm1" and resid 43 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 42 and name hn) (segid="sbm2" and resid 43 and name hn) 1.8 0 3.2
!       {w, 9.72, 5}

!amb assign (segid="sbm1" and resid 44 and name hn) (segid="sbm1" and resid 43 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 44 and name hn) (segid="sbm2" and resid 43 and name hn) 1.8 0 3.2
!       {w, 8.33, 3}
!NOTES 3D NOESY: noesy100- 242 116 25
!       ha dispersive

!Phe 43e (nh- 8.33ppm; n= 123.78) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26

!Phe 43f (nh- 8.06ppm; n= 123.22) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26





!Leu 44d
!SEQ
!amb assign (segid="sbm1" and resid 43 and name hn) (segid="sbm1" and resid 44 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 43 and name hn) (segid="sbm2" and resid 44 and name hn) 1.8 0 3.2
!       {?, 8.5, 9ovlp?}  

!amb assign (segid="sbm1" and resid 45 and name hn) (segid="sbm1" and resid 44 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 45 and name hn) (segid="sbm2" and resid 44 and name hn) 1.8 0 3.2
!       {w, 7.38, 6, 0} 43he* at 7.40
!43hn - 44hn assign weak b/c may overlap w/hn[115]

!NOTES 3D NOESY: noesy100- ~254 ~120 39
!       alpha-  4.04 ppm (8) ~279 ovlps N38 an-4[9/31] & M7 an-4[8/70]
!       beta-   1.75 ppm (10) 363 ovlps M7 bn-1[8/83]
!       NN-1 (hn102) 8.50ppm, (9/2), 115 ovlps nn[43]

!Leu 44e (nh- 8.28ppm; n= 115.41) hn12 
!NOTES 3D NOESY: noesy100- ~257 ~122 39
!       NN-1 (hn103) 8.33ppm, (), could ovlp hn12

!Leu 44f (nh- 8.15ppm; n= 115.33) hn11
!NOTES 3D NOESY: noesy100- 268 ~128 39
!       NN-1 (hn123)8.06ppm, (5), 131 nearly ovlps hn11
!NOTES 4D CN: too weak and overlapped




        
!Glu 45 - SEQ
!R assign (segid="sbm1" and resid 44 and name hn) (segid="sbm1" and resid 45 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 44 and name hn) (segid="sbm2" and resid 45 and name hn) 1.8 0 3.2
!       {w, 8.33, 4} 

assign (segid="sbm1" and resid 44 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 44 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 3.2
!       {w, 4.07, 4}

assign (segid="sbm1" and resid 44 and name hb*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 44 and name hb*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 1.75, 6ov&1}

!RS assign (segid="sbm1" and resid 44 and name hb*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 44 and name hb*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 1.59, 1, amb}

!assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 0.75, 2} {DJW removed}

!R assign (segid="sbm1" and resid 46 and name hn) (segid="sbm1" and resid 45 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 46 and name hn) (segid="sbm2" and resid 45 and name hn) 1.8 0 1.1
!       {s, 7.65, 10}

!SD/art? assign (segid="sbm1" and resid 46 and name hb*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!SD/art? assign (segid="sbm2" and resid 46 and name hb*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 1.97, 8*, amb}

!NOTES 3D NOESY: noesy100- 338 157 33

!Glu 45e (nh- 7.35ppm; n= 118.63) hn36
!NOTES 3D NOESY: noesy100- 338 157 33
!       NOE to 8.15 verifies that d/f overlap

!Glu 45f (nh- 7.32ppm; n= 118.63) hn37
!NOTES 3D NOESY: noesy100- 340 159 33
!       NN-2 (hn103) 8.3ppm, (), could ovlp nn-1!





!Glu 46d
!Glu 46e 
!Glu 46f 
!SEQ
assign (segid="sbm1" and resid 45 and name hn) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 45 and name hn) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.1
!       {s, 7.36, 11}   

assign (segid="sbm1" and resid 45 and name ha) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 45 and name ha) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
!       {m, 4.20, 7, cn, amb} 

assign (segid="sbm1" and resid 45 and name hb*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 45 and name hb*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
!       {w, 2.22, 4, cn}

!SD? assign (segid="sbm1" and resid 45 and name hg*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 45 and name hg*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
!       {vw, 2.79, ~10*, amb}

assign (segid="sbm1" and resid 47 and name hn) (segid="sbm1" and resid 46 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 47 and name hn) (segid="sbm2" and resid 46 and name hn) 1.8 0 3.2
!       {w, 7.82, 8ovlp}

!amb assign (segid="sbm1" and resid 47 and name hg2*) (segid="sbm1" and resid 46 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 47 and name hg2*) (segid="sbm2" and resid 46 and name hn) 1.8 0 3.2
!       {w, 0.75, 2} think it is 44hd*

!amb assign (segid="sbm1" and resid 47 and name hd*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 47 and name hd*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
!       {vw, 0.94, 1}, V80hg2* and V53hg1* also near 0.94

!AMB
!amb assign (segid="sbm1" and resid C and name hb?) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid C and name hb?) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
!       {m, 1.97, 9, 0, cn} , E91hb1, 5hb*, 55hb*, 31hb2

!amb/art? assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
!       {vw, 1.10, 6*, 1.0}, could be 80hg1* at 1.10; 47hg12 at 1.07

!amb assign (segid="sbm1" and resid  and name h?) (segid="sbm1" and resid 46 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid  and name h?) (segid="sbm2" and resid 46 and name hn) 1.8 0 ? 
!       {w, 1.78, 5, , }, 44hg, 47hb, or 47hg11

!NOTES 3D NOESY: noesy100- 313 ~146 32
!       NN (hn116) 7.82ppm, (8/2), ~140 nearly ovlps hn45
!       beta-N-1 (hn36) 2.22ppm, (10/2), could ovlp beta





!Ile 47
!SEQ
!amb assign (segid="sbm1" and resid 48 and name hg*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 48 and name hg*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
!       {vw, 1.28, 3, 2.5} 

!AMB
!art? assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
!       {vw, 3.83, 2, 1.5}

!NOTES 3D NOESY: noesy100-302 141 28 (values from HOHAHA-HSQC)
!       hn too weak to observe in 3D or 4D

!Ile 47e? (nh- 7.81ppm) N= 122.25 hn116  very weak peak
!NOTES 4D CN: too weak





!Lys 48 

!nitrogen data too weak

!INTRA

!SEQ

!MED

!LONG

!INTER

!AMB

!NOTES 3D NOESY: noesy100- 217 105 20
!       an-1 and he could overlap
!NOTES 4D CN: too weak





!Glu 49
!SEQ
assign (segid="sbm1" and resid 48 and name hn) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 48 and name hn) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.1
!       {s?, 8.77, 10}

assign (segid="sbm1" and resid 48 and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 48 and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, 4.42, 6&1, cn}

assign (segid="sbm1" and resid 48 and name hb*) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 48 and name hb*) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, 1.73, 9ovlp/5}

assign (segid="sbm1" and resid 48 and name hg*) (segid="sbm1" and resid 49 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 48 and name hg*) (segid="sbm2" and resid 49 and name hn) 1.8 0 4.2
!       {w, 1.35, 4}

!R assign (segid="sbm1" and resid 50 and name hn) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 50 and name hn) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {?, 8.5, ?}

!NOTES 3D NOESY: noesy100- 304 ~141 31
!       NN (hn88) 8.5ppm, , ~113 ovlps nn-1
!       NN-2 (hn116) 7.8ppm, (), could ovlp hn59
!NOTES 4D CN: plane overlaps K55, so any NOEs from the CN could be to K55hn





!Gln 50
!SEQ
!assign (segid="sbm1" and resid 49 and name hn) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 49 and name hn) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
!       {vw, 7.76, 2}

assign (segid="sbm1" and resid 49 and name ha) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 49 and name ha) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
!       {vw, 4.80, 8*, amb} 

assign (segid="sbm1" and resid 51 and name hn) (segid="sbm1" and resid 50 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 51 and name hn) (segid="sbm2" and resid 50 and name hn) 1.8 0 1.7
!       {s, 9.18, 10}

!SD? assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
!       {vw, 4.09, 8*, amb}

!NOTES 3D NOESY: noesy100- 237 113 22
!NOTES 4D CN: close to D23 in H and N, baseline troulbes at N=11, h=515-525





!Glu 51
!SEQ
!R assign (segid="sbm1" and resid 50 and name hn) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 50 and name hn) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.1
!       {s, 8.55, 9, 0} 

assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 51 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 51 and name hn) 1.8 0 3.2
!       {mw?, 3.66, 10ov/2, 0}

!amb assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
!       {m, 1.94, >10 ov51hb1/0, 1.0, amb}

!amb assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
!       {m, 2.16, >10 ov51hb1/0, 1.0, amb} 

assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
!       {s, 7.06, >10, 0}{ made med for test, DJW}

!assign (segid="sbm1" and resid 52 and name hg2*) (segid="sbm1" and resid 51 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 52 and name hg2*) (segid="sbm2" and resid 51 and name hn) 1.8 0 3.2
!       {w?, 1.02, 5/1, 1.5, ncn} viol for w asbd9 {DJW removed}

!NOTES 3D NOESY: noesy100- 184 90 36
!       NN-2 (hn59) 7.71ppm, (6), 144 ovlps hn[25]H25 nn[27]
!       beta-N-1 (hn88) 1.9ppm, (), could ovlp beta, beta and beta-1 carbons also overlap





!Val 52

!SEQ
!R assign (segid="sbm1" and resid 51 and name hn) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 51 and name hn) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.1
!       {s, 9.18, 10, 0} 

assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 52 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 52 and name hn) 1.8 0 3.2
!       {mw, 4.09, 5, 0, cn}

!assign (segid="sbm1" and resid 51 and name hb*) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 51 and name hb*) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.7
!       {m?, 2.10, >10ov/8ov, 0, cn}

!assign (segid="sbm1" and resid 51 and name hb*) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 3.2
!assign (segid="sbm2" and resid 51 and name hb*) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 3.2
!       {g', w, 2.05, 11, 3.9} mostly to 49hb1 ?  {DJW removed}  

!assign (segid="sbm1" and resid 51 and name hg*) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 51 and name hg*) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {w, 2.34, 6, 1.0, ncn}

!R assign (segid="sbm1" and resid 53 and name hn) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 53 and name hn) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.1
!       {s, 6.78, 10, 0}

!SD? assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw, 3.36, 7*, 0, amb}

!assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw, 0.90, ?/3, 1.5, cn} {DJW removed}

!NOTES 3D NOESY: noesy100- 365 168 34





!Val 53
!SEQ
assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 53 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 53 and name hn) 1.8 0 1.1
!       {s, 7.06, 11, 0}

assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 53 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 53 and name hn) 1.8 0 3.2
!       {mw, 3.63, 8ovlp, 0, amb}

assign (segid="sbm1" and resid 52 and name hb) (segid="sbm1" and resid 53 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 52 and name hb) (segid="sbm2" and resid 53 and name hn) 1.8 0 3.2
!       {s, 2.11, >10/ovlp, 0, amb}

assign (segid="sbm1" and resid 52 and name hg1*) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name hg1*) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
!       {m, 0.83, 7&2, 1.5, cn}

!R assign (segid="sbm1" and resid 54 and name hn) (segid="sbm1" and resid 53 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 54 and name hn) (segid="sbm2" and resid 53 and name hn) 1.8 0 1.1
!       {s, 8.66, 10, 0}

!assign (segid="sbm1" and resid 54 and name ha) (segid="sbm1" and resid 53 and name hg1*) 1.8 0 3.2
!assign (segid="sbm2" and resid 54 and name ha) (segid="sbm2" and resid 53 and name hg1*) 1.8 0 3.2
!       {w, 4.26, 5, 1.5, amb} {DJW removed}

!SD? assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
!       {vw, 2.68, 9*, 1.0, amb}

!NOTES 3D NOESY: noesy100- 387 178 32
!       beta-N-1 (hn2.0) 2.0ppm, (10/2),could ovlp beta, ovlps in Carbon as well




!Asp 54
!SEQ
assign (segid="sbm1" and resid 53 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 53 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.1
!       {s?, 6.78, 10, 0}

assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 54 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 54 and name hn) 1.8 0 2.4
!       {mw?, 3.36, 8ovlp?, 0}, V80ha @ 3.39 also ?

assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.1
!       {s, 2.08, 10, 0}

!R assign (segid="sbm1" and resid 55 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 55 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.1
!       {s, 7.79, 12, 0}

!amb assign (segid="sbm1" and resid 55 and name hg*) (segid="sbm1" and resid 54 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 55 and name hg*) (segid="sbm2" and resid 54 and name hn) 1.8 0 3.2
!       {w, 1.51, 5, 1.0, amb}

!NOTES 3D NOESY: noesy100- 227 108 31
!       V52 alpha-N-2 (hn34) 3.66ppm, (9/2), 293 could ovlp an-4
!       Q50 alpha-N-4 (hn88) 3.66ppm, (9/2), 293 could ovlp an-2
!NOTES 4D CN: close to O1 in D1





!Lys 55
!hn nearly ovlps E49
!SEQ
assign (segid="sbm1" and resid 54 and name hn) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 54 and name hn) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.1
!       {s, 8.66, 10, 0}

assign (segid="sbm1" and resid 54 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 54 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
!       {w, 4.28, 3, 0, amb}

assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.1
!       {s, 2.65, 10&9, 1, cn}

!R assign (segid="sbm1" and resid 56 and name hn) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 56 and name hn) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.1
!       {s, 8.06, 10, 0}

!SD? assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 4.2
!       {vw, 3.36, 1, 0, amb}

!amb assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
!       {w, 1.21, 5, 1.5, amb} 

!NOTES 3D NOESY: noesy100- 302 141 31
!NOTES 4D CN: plane overlaps E49, so NOEs from 4D CN could be to E49 instead





!Val 56
!SEQ
assign (segid="sbm1" and resid 55 and name hn) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 55 and name hn) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.1
!       {s, 7.79, >10, 0}  

assign (segid="sbm1" and resid 55 and name ha) (segid="sbm1" and resid 56 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 55 and name ha) (segid="sbm2" and resid 56 and name hn) 1.8 0 2.4
!       {mw, 4.15, 6, 0, ncn, amb}

assign (segid="sbm1" and resid 55 and name hb*) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 55 and name hb*) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.1
!       {s, 2.00, >10, 1.0}

!assign (segid="sbm1" and resid 55 and name hb*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 1.5
!assign (segid="sbm2" and resid 55 and name hb*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 1.5
!       {m, 1.92, 8, 2.5} {DJW removed}

!assign (segid="sbm1" and resid 55 and name hg*) (segid="sbm1" and resid 56 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 55 and name hg*) (segid="sbm2" and resid 56 and name hn) 1.8 0 3.2
!       {w, 1.51, 6, 1.0, amb} {DJW removed}

!amb/sani assign (segid="sbm1" and resid 55 and name he*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 4.2
!amb/sani assign (segid="sbm2" and resid 55 and name he*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 4.2
!       {vw, 2.91, 2, 2.5}

!R assign (segid="sbm1" and resid 57 and name hn) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 57 and name hn) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.1
!       {s, 8.33, >10, 0} 

!assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 56 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 56 and name hn) 1.8 0 4.2
!       {vw?, 2.84, 4, 1.0, amb} viol for wk asbd8 {DJW removed}

!amb/art? assign (segid="sbm1" and resid 57 and name he*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
!amb/art? assign (segid="sbm2" and resid 57 and name he*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
!       {w, 2.06, 6 shoulder, 2.5, amb} 80hb at 2.05?

!NOTES 3D NOESY: noesy100- 278 131 27
!       E58 NN+2 (hn39) 8.27ppm, (), could ovlp nn
!       V52 alpha-N-4 (hn34) 3.66ppm, (10/2), ~293, could ovlp ha





!Met 57
!SEQ
assign (segid="sbm1" and resid 56 and name hn) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 56 and name hn) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.1
!       {s?, 8.06, 10, 0} 

assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 57 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 57 and name hn) 1.8 0 2.4
!       {mw, 3.60, 6, 0} 

assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.7
!       {m?, 2.3, >10ov, 0, cn/amb}

assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 57 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 57 and name hn) 1.8 0 3.2
!       {mw?, 1.21, 8, 1.5, cn}

assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 57 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 57 and name hn) 1.8 0 3.2
!       {m, 0.83, 10, 1, cn}

!assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 57 and name he*) 1.8 0 1.5
!assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 57 and name he*) 1.8 0 1.5
!       {m, 0.78, 9, 3.0} {DJW removed}

!R assign (segid="sbm1" and resid 58 and name hn) (segid="sbm1" and resid 57 and name hn) 1.8 0 ?
!R assign (segid="sbm2" and resid 58 and name hn) (segid="sbm2" and resid 57 and name hn) 1.8 0 ?
!       {s, 8.2, ?, 0}

!assign (segid="sbm1" and resid 58 and name hb*) (segid="sbm1" and resid 57 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 58 and name hb*) (segid="sbm2" and resid 57 and name hn) 1.8 0 4.2
!       {vw, 2.13, 2, 1.0, amb}

!NOTES 3D NOESY: noesy100- 256 ~121 37
!       E58 NN (hn39) 8.27ppm, (>10/2), ~123 ovlps hn19
!       V56 beta-N-1 (hn80) 2.33ppm, (10/2), ovlps hb2 in H and C




!Glu 58
!SEQ
assign (segid="sbm1" and resid 57 and name hn) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 57 and name hn) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.1
!       {s?, 8.3, >10?, 0, amb}

assign (segid="sbm1" and resid 57 and name ha) (segid="sbm1" and resid 58 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 57 and name ha) (segid="sbm2" and resid 58 and name hn) 1.8 0 2.4
!       {mw, 4.03, 15?, 0, amb}

assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.1
!       {s, 2.33, 10 ovlps 58hg1/2, 1.0, amb}

!amb assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 58 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 58 and name hn) 1.8 0 3.2
!       {w?, 1.89, 8&1, 1.0} viol for med asbd9

assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 58 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 58 and name hn) 1.8 0 4.2
!       {w, 2.87, 5, 1.0, amb}

!R assign (segid="sbm1" and resid 59 and name hn) (segid="sbm1" and resid 58 and name hn) 1.8 0 ?
!R assign (segid="sbm2" and resid 59 and name hn) (segid="sbm2" and resid 58 and name hn) 1.8 0 ?
!       {?, 8.04, 12?, 0}

!NOTES 3D NOESY: noesy100- 260 123 33
!NOTES 4D CN
!       M57 NN-1 (hn19) 8.30ppm, (), could ovlp hn39
!       T59 NN (hn18) 8.04ppm, (12), 132 could ovlp nn-2[80]





!Thr 59
!SEQ
assign (segid="sbm1" and resid 58 and name hn) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 58 and name hn) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.1
!       {s, 8.27, ~16, 0, amb} 

assign (segid="sbm1" and resid 58 and name ha) (segid="sbm1" and resid 59 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 58 and name ha) (segid="sbm2" and resid 59 and name hn) 1.8 0 2.4
!       {mw?, 4.04, 15ovlp59hb/9, 0, ncn}

assign (segid="sbm1" and resid 58 and name hb*) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 58 and name hb*) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.1
!       {s, 4.42, 10, 1}

assign (segid="sbm1" and resid 60 and name hn) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 60 and name hn) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.1
!       {s, 7.82, 13, 0}

!SD? assign (segid="sbm1" and resid 60 and name ha) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 60 and name ha) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
!       {vw, 3.85, 9*, 0, amb}

!assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
!       {vw?, 1.70, 9 ovlp?, 1.0} 60hg also @ 1.70, and 55hd* and 33hb2 @ 1.65 ??

!amb assign (segid="sbm1" and resid 60 and name hg) (segid="sbm1" and resid 59 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 60 and name hg) (segid="sbm2" and resid 59 and name hn) 1.8 0 3.2
!       {w?, 1.70, 9 ovlp?, 0} 60hb1 also @ 1.70, and 55hd* and 33hb2 @ 1.65 ??

!assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
!       {vw, 0.39, 6*, 2.9, amb}

!RS assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
!       {vw, 0.07, 8*, 2.9, amb}

!NOTES 3D NOESY: noesy100- 281 132 37
!       NN-1 (hn39) 8.2ppm, (14), 123 could ovlp nn-2[19]
!       NN-2 (hn19) 8.3ppm, (14/2), could ovlp nn-1[39]






!Leu 60
!SEQ
!R assign (segid="sbm1" and resid 59 and name hn) (segid="sbm1" and resid 60 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 59 and name hn) (segid="sbm2" and resid 60 and name hn) 1.8 0 1.1
!       {s?, 8.04, 8, 0}

assign (segid="sbm1" and resid 59 and name ha) (segid="sbm1" and resid 60 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 59 and name ha) (segid="sbm2" and resid 60 and name hn) 1.8 0 3.2
!       {w, 4.42, 3, 0, cn}

assign (segid="sbm1" and resid 59 and name hb) (segid="sbm1" and resid 60 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 59 and name hb) (segid="sbm2" and resid 60 and name hn) 1.8 0 1.7
!       {m, 3.98, 8 ovlp 57ha/~7, 0, ncn}

assign (segid="sbm1" and resid 59 and name hg2*) (segid="sbm1" and resid 60 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 59 and name hg2*) (segid="sbm2" and resid 60 and name hn) 1.8 0 3.2
!       {m, 1.37, 7, 1.5, ncn}

!R assign (segid="sbm1" and resid 61 and name hn) (segid="sbm1" and resid 60 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 61 and name hn) (segid="sbm2" and resid 60 and name hn) 1.8 0 1.1
!       {s, 7.7, 11, 0}

!assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
!       {vw, 2.65, 8*, 1.0, amb}

!NOTES 3D NOESY: noesy100- 298 140 29
!       D61 NN (hn20) 7.7ppm, (11), ovlps L60 hn[68]





!Asp 61
!SEQ
assign (segid="sbm1" and resid 60 and name hn) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 60 and name hn) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.1
!       {s, 7.8, 25?, 0, amb}

assign (segid="sbm1" and resid 60 and name ha) (segid="sbm1" and resid 61 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 60 and name ha) (segid="sbm2" and resid 61 and name hn) 1.8 0 3.2
!       {w, 3.85, 3, 0, ncn}

assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.1
!       {s, 1.67, 12ovlp, 1.0} 33hb2 at 1.65, 60hg at 1.70

!RS assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.7
!       {m, 1.24, 8, 1.0, n}

!assign (segid="sbm1" and resid 60 and name hg) (segid="sbm1" and resid 61 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 60 and name hg) (segid="sbm2" and resid 61 and name hn) 1.8 0 3.2
!       {w, 1.67, 12ovlp, 0, amb} 33hb2 at 1.65, 60hb1 at 1.70

!assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {w, 0.39, 4, 2.9, n} {DJW removed}

!RS assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 61 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 61 and name hn) 1.8 0 3.2
!       {vw, 0.07, 2, 2.9, n}

!R assign (segid="sbm1" and resid 62 and name hn) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 62 and name hn) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.1
!       {s, 7.8, 25?, 0}

!NOTES 3D NOESY: noesy100- 304 142 36
!       NN-1 (hn68) 7.81ppm, (25/3), could ovlp D61 hn20
!       NN (hn53) 7.78ppm, (25/3), could ovlp D61 hn20  





!Glu 62
!SEQ
assign (segid="sbm1" and resid 61 and name hn) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 61 and name hn) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.1
!       {s?, 7.7, ?ovlps own}

assign (segid="sbm1" and resid 61 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 61 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 3.2
!       {w, 4.39, 4}

assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.7
!       {s, 2.66, >10/8?, ncn, amb}

assign (segid="sbm1" and resid 63 and name hn) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 63 and name hn) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.1
!       {s, 7.22, 11}

!NOTES 3D NOESY: noesy100- 301 141 32
!       NN-1 (hn20) 7.74ppm, (), ovlps E62 hn53
!       NN-2 (hn68) 7.81ppm, (), ovlps E62  hn53





!Asp 63
!SEQ
!R assign (segid="sbm1" and resid 62 and name hn) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 62 and name hn) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.1
!       {s, 7.78, 14?, 0} 

assign (segid="sbm1" and resid 62 and name ha) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 62 and name ha) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.2
!       {m?, 4.12, 12/8, 0} G66ha1 at 4.12 also

assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.7
!       {m?, 2.11, 12/8, 0}

assign (segid="sbm1" and resid 62 and name hg*) (segid="sbm1" and resid 63 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 62 and name hg*) (segid="sbm2" and resid 63 and name hn) 1.8 0 3.2
!       {w, 2.35, 4, 1.0, ncn}

!R assign (segid="sbm1" and resid 64 and name hn) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.5
!R assign (segid="sbm2" and resid 64 and name hn) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.5
!       {m, 7.93, 7, 0} 

!NOTES 3D NOESY: noesy100- 350 162 34 
!       E62 NN-1 (hn53) 7.79ppm, (14/2), 141 could ovlp nn-2[20]
!       D61 NN-2 (hn20) 7.74ppm, (14/2), 141 could ovlp nn-1[53]





!Gly 64
!SEQ
assign (segid="sbm1" and resid 63 and name hn) (segid="sbm1" and resid 64 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 63 and name hn) (segid="sbm2" and resid 64 and name hn) 1.8 0 1.7
!       {m, 7.21, 8}{made weak for test DJW}

assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 64 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 64 and name hn) 1.8 0 1.7
!       {m, 5.02, 10} viol as s 971205 {Made weak for test; DJW}

assign (segid="sbm1" and resid 63 and name hb*) (segid="sbm1" and resid 64 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 63 and name hb*) (segid="sbm2" and resid 64 and name hn) 1.8 0 3.2
!       {w, 2.57, 3, ncn}

!R assign (segid="sbm1" and resid 65 and name hn) (segid="sbm1" and resid 64 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 65 and name hn) (segid="sbm2" and resid 64 and name hn) 1.8 0 1.7
!       {m, 8.12, 7}

!NOTES 3D NOESY: noesy100- 290 136 49
!       G66 NN+2 (hn4) 8.09ppm, (), could ovlp nn



!Asp 65
!SEQ
assign (segid="sbm1" and resid 64 and name hn) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 64 and name hn) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.7
!       {m, 7.93, 8}{made weak for test DJW}

assign (segid="sbm1" and resid 64 and name ha*) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 64 and name ha*) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.2
!       {s, 3.93, 10{made med for test DJW}

!amb assign (segid="sbm1" and resid 66 and name hn) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.1
!amb assign (segid="sbm2" and resid 66 and name hn) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.1
!       {?, 8.0, 24?, 0} ovlps own at 8.09

!NOTES 3D NOESY: noesy100- 274 129 38
!       NN (hn4) 8.09ppm, (24/2), could ovlp hn16 





!Gly 66
!SEQ
assign (segid="sbm1" and resid 65 and name hn) (segid="sbm1" and resid 66 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 65 and name hn) (segid="sbm2" and resid 66 and name hn) 1.8 0 3.2
!       {w?, 8.09, ?, amb} ovlp at 8.09

assign (segid="sbm1" and resid 65 and name ha) (segid="sbm1" and resid 66 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 65 and name ha) (segid="sbm2" and resid 66 and name hn) 1.8 0 3.2
!       {w, 4.88, 4}

assign (segid="sbm1" and resid 65 and name hb*) (segid="sbm1" and resid 66 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 65 and name hb*) (segid="sbm2" and resid 66 and name hn) 1.8 0 1.7
!       {w, 2.81, 6}

!RS assign (segid="sbm1" and resid 65 and name hb*) (segid="sbm1" and resid 66 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 65 and name hb*) (segid="sbm2" and resid 66 and name hn) 1.8 0 3.2
!       {w, 2.60, 6}

!R assign (segid="sbm1" and resid 67 and name hn) (segid="sbm1" and resid 66 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 67 and name hn) (segid="sbm2" and resid 66 and name hn) 1.8 0 3.2
!       {w, 8.50, 4}

!NOTES 3D NOESY: noesy100- 274 129 47
!       D65 NN-1 (hn16) 8.09ppm, (), ovlps hn4



!Glu 67
!SEQ
assign (segid="sbm1" and resid 66 and name hn) (segid="sbm1" and resid 67 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 66 and name hn) (segid="sbm2" and resid 67 and name hn) 1.8 0 3.2
!       {w, 8.11, 6} amb b/c 65hn also at 8.09 but it looks too far {made weak for test DJW}

assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 67 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 67 and name hn) 1.8 0 1.2
!       {s, 4.15, 14}{made med for test DJW}

!RS assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 67 and name hn) 1.8 0 1.1
!RS assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 67 and name hn) 1.8 0 1.1
!       {s, 3.88, 13}

assign (segid="sbm1" and resid 68 and name hn) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 68 and name hn) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
!       {vw, 9.40, 1}

!assign (segid="sbm1" and resid 68 and name hg*) (segid="sbm1" and resid 67 and name ha) 1.8 0 3.2
!assign (segid="sbm2" and resid 68 and name hg*) (segid="sbm2" and resid 67 and name ha) 1.8 0 3.2

!assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
!       {vw, 5.18, 4*, amb}

!NOTES 3D NOESY: noesy100- 241 115 33
!       D65 NN-2 (hn16) 8.09ppm, (), could ovlp nn-1



!Cys 68
!SEQ
assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.1
!       {s, 5.07, 15}

assign (segid="sbm1" and resid 67 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 67 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.7
!       {m, 1.99, 9}

assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 68 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 68 and name ha) 1.8 0 2.4

assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
!       {w, 2.35, 5/3, cn}

!R assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 68 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 68 and name hn) 1.8 0 3.2
!       {w, 1.96, 9ovlp/2, cn}

!R assign (segid="sbm1" and resid 69 and name hn) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 69 and name hn) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
!       {vw, 8.60, *}

!NOTES 3D NOESY: noesy100- 164 82 31
!       X/Y= R20hg1,hg2 not in 4D NOESY, also observed for G66
!NOTES 4D CN
!       K26ha 4 ctrs in 4D 9* in 3D go with 2
!       K28ha 6ctrs in 4D 3 in 3D go with 4



!Asp 69
!SEQ
assign (segid="sbm1" and resid 68 and name hn) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 68 and name hn) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
!       {vw, 9.39, 5*, 0}

assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 69 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 69 and name hn) 1.8 0 1.1
!       {s, 5.18, 18} 

assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 3.2
!       {m/w sd?, 3.11, 8}

!amb/R assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 3.2
!       {w, 2.79, 10ov?} 68hb2 at 2.84

!R assign (segid="sbm1" and resid 70 and name hn) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 70 and name hn) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
!       {vw, 9.18, 5*, 0}

!NOTES 3D NOESY: noesy100- 233 111 27



!Phe 70  
!SEQ
assign (segid="sbm1" and resid 69 and name hn) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 69 and name hn) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
!       {vw, 8.61, 4*}

assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 70 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 70 and name hn) 1.8 0 1.1
!       {s, 5.34, 7}    strong relative to others

assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 70 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 70 and name hn) 1.8 0 1.7
!       {m/s, 3.55, 9}  strong relative to others

!RS assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 70 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 70 and name hn) 1.8 0 1.7
!       {m, 2.73, 8}

!R assign (segid="sbm1" and resid 71 and name hn) (segid="sbm1" and resid 70 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 71 and name hn) (segid="sbm2" and resid 70 and name hn) 1.8 0 3.2
!       {w, 7.95, 4}

!NOTES 3D NOESY: noesy100- 181 89 32





!Gln 71
!SEQ
assign (segid="sbm1" and resid 70 and name hn) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 70 and name hn) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.1
!       {s?, 9.20, 7, 0}

assign (segid="sbm1" and resid 70 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 70 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 2.4
!       {mw, 3.39, 4, 0, amb}

assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2

assign (segid="sbm1" and resid 70 and name hb*) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 70 and name hb*) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.1
!       {s, 2.57, 10, 1}

assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm1" and resid 71 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm2" and resid 71 and name hn) 1.8 0 2.4
!       {w, 6.32, 5, 2.4, amb}

!R assign (segid="sbm1" and resid 72 and name hn) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 72 and name hn) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.1
!       {s, 8.36, 14, 0}

!amb/SD? assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
!amb/SD? assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2
!       {w, 3.98, 5/5, 0, ncn} 3.98/59.3 fm 3D/4D: 20ha, 88ha, 5ha, 72ha

!NOTES 3D NOESY: noesy100- 288 135 35
!       D69 NN-2 (hn78) 8.58ppm, (4/2), 110 could ovlp nn+2
!       F73 NN+2 (hn72) 8.62ppm, (4/2), 110 could ovlp nn-2





!Glu 72

!close to Q16 in 1H and 15N
!SEQ
assign (segid="sbm1" and resid 71 and name hn) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 71 and name hn) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.1
!       {s, 7.94, 12, 0} 

assign (segid="sbm1" and resid 71 and name ha) (segid="sbm1" and resid 72 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 71 and name ha) (segid="sbm2" and resid 72 and name hn) 1.8 0 2.4
!       {mw, 3.55, 6, 0}

assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.1
!       {s, 2.13, 17, 1}

!R assign (segid="sbm1" and resid 73 and name hn) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 73 and name hn) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.1
!       {s, 8.63, 11, 0}

!assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
!       {vw, 3.33, ~10*, 1.0, amb}

!NOTES 3D NOESY: noesy100- 254 121 28
!       M74 NN+2 (hn32) 8.00ppm, () could ovlp nn-1





!Phe 73
!SEQ
assign (segid="sbm1" and resid 72 and name hn) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 72 and name hn) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.1
!       {s, 8.36, 11, 0}  

assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.7
!       {mw, 4.01, 5, 0} 

assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.7
!       {m?, 2.34, 9ov, 1.0}

!RS assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
!       {w, 2.11, 6ov, 1.0}

!assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 2.49, 1, 1.0, amb}

!amb assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
!       {w, 2.34, 9ov, 1.0, amb}

!R assign (segid="sbm1" and resid 74 and name hn) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 74 and name hn) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.1
!       {s?, 8.01, 8, 0}

!NOTES 3D NOESY: noesy100- 229 110 29
!       Q71 NN-2 (hn28) 7.93ppm, (), could ovlp nn
!NOTES 4D CN: close to O1 in D1 so intensity greatly attenuated





!Met 74
!SEQ
assign (segid="sbm1" and resid 73 and name hn) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 73 and name hn) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.1
!       {s?, 8.63, 9, 0} 

assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 4.39, 6*, 0} 

assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.7
!       {m, 3.33, 8, 1.0}

!RS assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
!       {w, 3.22, 6, 1.0}

assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
!       {m, 6.92, 9, 2.4, amb}

!amb/art? assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 74 and name he*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 74 and name he*) 1.8 0 4.2
!       {vw, 6.88, 1*, 4.4}

!amb assign (segid="sbm1" and resid 73/14 and name he*) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 73/14 and name he*) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
!       {w, 7.11, 3, 2.4, amb}

assign (segid="sbm1" and resid 75 and name hn) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 75 and name hn) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.1
!       {s?, 7.87, 10, 0}

!assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 74 and name he*) 1.8 0 4.2
!assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 74 and name he*) 1.8 0 4.2
!       {vw, 3.90, 2, 1.5, wk cfilt 3.99} think cfilt for S78hb* b/c 75ha looks closer as intra

!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 1.24, 10*, 1.5, amb} 27hb2 1.26 and 32hd1* 1.21 possible

!NOTES 3D NOESY: noesy100- 282 133 34
!       F76 NN+2 (hn23) 7.99ppm, (), could ovlp M74 hn32





!Ala 75
!SEQ
!R assign (segid="sbm1" and resid 74 and name hn) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 74 and name hn) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.1
!       {s?, 8.0, 14ov, 0} 

assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 75 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 75 and name hn) 1.8 0 2.4
!       {mw, 3.68, 6, 0}

assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.1
!       {s?, 1.67, 9, 1.0}

!RS assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.1
!RS assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.1
!       {s?, 1.48, 8, 1.0}

!assign (segid="sbm1" and resid 74 and name hg*) (segid="sbm1" and resid 75 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 74 and name hg*) (segid="sbm2" and resid 75 and name hn) 1.8 0 3.2
!       {w, 1.94, 1, 1.0, amb}

!R assign (segid="sbm1" and resid 76 and name hn) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 76 and name hn) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.1
!       {s?, 7.9, 14ov, 0}

!assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {vw, 3.06, 8*, 1.0, amb}

!SD? assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {vw, 2.81, 6*, 1.0, amb}

!NOTES 3D NOESY: noesy100- 294 138 22
!       M74 NN-1 (hn32) 8.00ppm, (14/2), 133 ovlps nn
!       F76 NN (hn23) 7.99ppm, (14/2), 133 ovlps nn-1





!Phe 76
!SEQ
assign (segid="sbm1" and resid 75 and name hn) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 75 and name hn) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.1
!       {s, 7.87, 13, 0}

assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 76 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 76 and name hn) 1.8 0 2.4
!       {mw, 4.01, 8ov, 0, amb} 

assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.1
!       {s, 1.24, 15, 1}

!R assign (segid="sbm1" and resid 77 and name hn) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 77 and name hn) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.1
!       {s, 8.47, 11, 0} 

!SD? assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
!SD? assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
!       {w, 0.48, 3, 1.5, ncn} 

!amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
!       {vw, 0.80, 2ov, 1.5, ncn} 77hg1 at 0.78, 56hg2* at 0.83, could be both?, 77hg1* looks too far

!NOTES 3D NOESY: noesy100- 283 133 35
!       ha vw in 3D NOESY and 10 ctrs in 4D go with 5 ctrs





!Val 77
!SEQ
assign (segid="sbm1" and resid 76 and name hn) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 76 and name hn) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.1
!       {s, 8.01, 11, 0} 

assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 4.34, 6*, 0} 

assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.7
!       {m, 3.06, 9, 1.0}

!RS assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.7
!       {m, 2.81, 7ov?, 1.0}

assign (segid="sbm1" and resid 76 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {w, 7.30, 2, 2.4, amb}

!R assign (segid="sbm1" and resid 78 and name hn) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 78 and name hn) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.1
!       {s, 8.63, 10, 0}

!NOTES 3D NOESY: noesy100- 244 116 35
!       A75 NN-2 (hn87) 7.8ppm, (5/2), 139 could ovlp nn+2 
!       M79 NN+2 (hn79) 7.8ppm, (5/2), 139 could ovlp nn-2





!Ser 78
!SEQ
assign (segid="sbm1" and resid 77 and name hn) (segid="sbm1" and resid 78 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 77 and name hn) (segid="sbm2" and resid 78 and name hn) 1.8 0 1.1
!       {s?, 8.47, 10, 0}

assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 78 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 78 and name hn) 1.8 0 2.4
!       {mw, 3.41, 6, 0}

assign (segid="sbm1" and resid 77 and name hb) (segid="sbm1" and resid 78 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 77 and name hb) (segid="sbm2" and resid 78 and name hn) 1.8 0 1.1
!       {s, 1.73, 10ov?, 0}

assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
!       {m, 0.77, 8, 1.5, amb}

assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
!       {w, 0.48, 7, 1.5, ncn}

assign (segid="sbm1" and resid 79 and name hn) (segid="sbm1" and resid 78 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 79 and name hn) (segid="sbm2" and resid 78 and name hn) 1.8 0 1.1
!       {s, 7.83, 12ov, 0}

!amb assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
!       {w, 2.35, 4, 1.0, amb}

!NOTES 3D NOESY: noesy100- 228 109 32
!       M79 NN (hn79) 7.85ppm, (12), 139 could ovlp nn+2





!Met 79
!SEQ
assign (segid="sbm1" and resid 78 and name hn) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 78 and name hn) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.1
!       {s, 8.6, 10, 0}

assign (segid="sbm1" and resid 78 and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 2.4
!       {mw, 3.63, 6, 0}

assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!       {w, 3.93, 4, 1, cn}

assign (segid="sbm1" and resid 80 and name hn) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 80 and name hn) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.1
!       {s?, 7.8, ?, 0}

!assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
!       {vw, 1.10, 3, 1.5, amb} vw b/c some SD?

!NOTES 3D NOESY: noesy100- 297 139 27
!       V80 NN (hn22) 7.80ppm, (25/2), ~139 could ovlp M79 hn79





!Val 80
!SEQ
assign (segid="sbm1" and resid 79 and name hn) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 79 and name hn) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.1
!       {s?, 7.8, 22?, 0, amb} 

assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 80 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 80 and name hn) 1.8 0 2.4
!       {mw, 3.93, 6, 0} 

assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 80 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 80 and name hn) 1.8 0 3.2
!       {w?, 2.22, 9&6, 1.0} viol for med asbd9

assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.7
!       {m, 1.92ov, 9&7, 1.0}

assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 3.2
!       {w, 2, 1.85, 2.5}

assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
!       {w, 2.53, 2/4, 1.0, cn}

!assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 4.2
!assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 4.2
!       {vw, 2, 2.49, 3.5}

assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
!       {w, 2.28, 4/4, 1.0, cn}

!assign (segid="sbm1" and resid 79 and name he*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 4.2
!assign (segid="sbm2" and resid 79 and name he*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 4.2
!       {vw, 1.85, 2, 3.0}

assign (segid="sbm1" and resid 81 and name hn) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 81 and name hn) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.7
!       {m?, 8.17, 6, 0}

!assign (segid="sbm1" and resid 81 and name hb) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 81 and name hb) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
!       {vw, 4.28, 5*ov, 0, amb}

!NOTES 3D NOESY: noesy100- 298 139 36
!       M79 NN-1 (hn79) ppm, (22/2), ~139 ovlps V80 hn22
!       T81 NN+2 (hn) ppm, (), could ovlp hn22
!NOTES 4D CN: M79 an-1 could also be R20, F88





!Thr 81
!SEQ
assign (segid="sbm1" and resid 80 and name hn) (segid="sbm1" and resid 81 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 80 and name hn) (segid="sbm2" and resid 81 and name hn) 1.8 0 1.1
!       {s?, 7.8, ~18, 0}

assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 2.4
!       {mw, 3.39, 6ov, 0, amb}

assign (segid="sbm1" and resid 80 and name hb) (segid="sbm1" and resid 81 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 80 and name hb) (segid="sbm2" and resid 81 and name hn) 1.8 0 1.7
!       {m, 2.05, 10, 0}

assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 81 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 81 and name hn) 1.8 0 3.2
!       {m?, 0.94, 8ov, 1.5, amb}        

assign (segid="sbm1" and resid 82 and name hn) (segid="sbm1" and resid 81 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 82 and name hn) (segid="sbm2" and resid 81 and name hn) 1.8 0 1.1
!       {s?, 7.8?, ~18, 0}

!NOTES 3D NOESY: noesy100- ~270 ~127 38 
!       V80 NN-1 (hn22) 7.80ppm, (10/3), ~139 could ovlp nn and nn-2
!       T82 NN (hn111) 7.87ppm, (10/3), ~139 could ovlp nn-1/-2
!       M79 NN-2 (hn79) 7.83ppm, (10/3), ~139 could ovlp nn and nn-1
!NOTES 4D CN
!       V80 aN-1 (hn22) and V77 aN-4 (hn29) 3.4ppm, ovlp @ C=67.23; could also be I11 or V53
!       S78an-3 could also be S41ha,hb or I47hb





!Thr 82
!SEQ
assign (segid="sbm1" and resid 81 and name hn) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 81 and name hn) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
!       {vw, 8.13, 8*, 0} 

assign (segid="sbm1" and resid 81 and name hb) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 81 and name hb) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w, 4.28, 4*, 0} 

assign (segid="sbm1" and resid 81 and name ha) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 81 and name ha) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w, 3.66, 4*, 0}

!assign (segid="sbm1" and resid 81 and name hg2*) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 81 and name hg2*) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w, 1.02, 8*, 1.5, amb}

assign (segid="sbm1" and resid 83 and name hn) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 83 and name hn) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w, 7.27, 3, 0}

!NOTES 3D NOESY: noesy100- 293 137 45
!       there was some uncertainty about the assignment of ha and hb however a unique
!               noe was observed for A83 to 3.79,68.38 consistent with the current 
!               assignment of the ha and hb for T82
!       M79 aN-3 (hn79) 3.96ppm, vw(9), ~282 could ovlp an-4; strgr at 8.6ppm 
!       S78 aN-4 (hn49) 3.96ppm, vw(9), ~282 could ovlp an-3; strgr at 8.6ppm
!vw pk 100ms NOESY looks like two peaks 7.88/7.86




!Ala 83
!SEQ
assign (segid="sbm1" and resid 82 and name hn) (segid="sbm1" and resid 83 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 82 and name hn) (segid="sbm2" and resid 83 and name hn) 1.8 0 1.1
!       {s?, 7.90, 8} 

assign (segid="sbm1" and resid 82 and name ha) (segid="sbm1" and resid 83 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 82 and name ha) (segid="sbm2" and resid 83 and name hn) 1.8 0 2.4
!       {w, 3.30, 4} 

assign (segid="sbm1" and resid 82 and name hb) (segid="sbm1" and resid 83 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 82 and name hb) (segid="sbm2" and resid 83 and name hn) 1.8 0 3.2
!       {w, 3.77, 4}

assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
!       {w, 0.59, 3}

!R assign (segid="sbm1" and resid 84 and name hn) (segid="sbm1" and resid 83 and name hn) 1.8 0 1.5
!R assign (segid="sbm2" and resid 84 and name hn) (segid="sbm2" and resid 83 and name hn) 1.8 0 1.5
!       {m, 7.52, 9}

!assign (segid="sbm1" and resid 84 and name hb*) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 84 and name hb*) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
!       {vw, 2.73, 4*, amb}

!NOTES 3D NOESY: noesy100- 347 160 29
!       ha dispersive in 3D NOESY; hb 17 ctrs in both expts so 9 ctrs used for ha





!Cys 84
!SEQ
assign (segid="sbm1" and resid 83 and name hn) (segid="sbm1" and resid 84 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 83 and name hn) (segid="sbm2" and resid 84 and name hn) 1.8 0 1.7
!       {s, 7.25, 7}    strong relative to others

assign (segid="sbm1" and resid 83 and name ha) (segid="sbm1" and resid 84 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 83 and name ha) (segid="sbm2" and resid 84 and name hn) 1.8 0 3.2
!       {w, 4.48, 1, amb}

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 84 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 84 and name hn) 1.8 0 3.2
!       {w, 1.62, 4}

!NOTES 3D NOESY: noesy100- 325 151 37





!His 85?  
!SEQ
!assign (segid="sbm1" and resid 86 and name hn) (segid="sbm1" and resid 85 and name hn)
!assign (segid="sbm2" and resid 86 and name hn) (segid="sbm2" and resid 85 and name hn)
!       ??NN (hn107) 8.0ppm, vw(),  braod peak

!assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 85 and name hn) 1.8 0 4.2 
!assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 85 and name hn) 1.8 0 4.2 
!       alpha-N-1 (hn110) 4.7ppm, (), ~255, dispersive in 100ms and 200ms strgr,
   
!assign (segid="sbm1" and resid 84 and name hb*) (segid="sbm1" and resid 85 and name hn) 1.8 0 4.2 
!assign (segid="sbm2" and resid 84 and name hb*) (segid="sbm2" and resid 85 and name hn) 1.8 0 4.2 
!       beta1-N-1 (hn110) 3.00ppm, vw(), 317, centered more at 254

!assign (segid="sbm1" and resid  84and name hb*) (segid="sbm1" and resid 85 and name hn)
!assign (segid="sbm2" and resid  84and name hb*) (segid="sbm2" and resid 85 and name hn)
!       beta2-N-1 (hn110) 2.7ppm, (), could ovlp another peak

!(nh- 8.35ppm) hn119
!       seems to be multiple 8.35, 8.34, 8.33
!       nn region differs a little between 100 and 200 ms
!
!noesy100- ~254 ~121 48
!alpha?-  3.68 ppm () ~292 ovlps has[3], could be 3.8 instead 
!beta1-   2.16 ppm () 348 ovlps peak from G22(hn3)
!beta2-   1.89 ppm () 358 ovlps peak from G22





!Glu 86?
!INTRA

!SEQ
!assign (segid="sbm1" and resid 85 and name hb) (segid="sbm1" and resid 86 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 85 and name hb) (segid="sbm2" and resid 86 and name hn) 1.8 0 4.2
!       beta1-N-1 (hn119) 2.2ppm, (), could ovlp beta1

!assign (segid="sbm1" and resid 85 and name hb) (segid="sbm1" and resid 86 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 85 and name hb) (segid="sbm2" and resid 86 and name hn) 1.8 0 3.2
!       beta2-N-1 (hn119) ppm, (4/2), could ovlp beta2

!(nh- 8.01ppm) hn107 dispersive amide in 100ms close to E91 in 1H and 15N
!noesy100- 281 ~132 20
!alpha-  4.36 ppm () missing in NOESY, present in TOCSY
!beta1-  2.22 ppm vw(8) 346 close to negative peak
!beta2-  1.86 ppm (4) 359
!gamma1-  2.57 ppm vw(9) 340
!gamma2-  2.38 ppm vw(6) 333 close to negative peak






!Phe 87
!SEQ
!assign (segid="sbm1" and resid 86 and name hn) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid 86 and name hn) (segid="sbm2" and resid 87 and name hn)
!       ?? NN-1 (hn) 8.01ppm, (), negative peak at 8.01

!assign (segid="sbm1" and resid 86 and name hb) (segid="sbm1" and resid 87 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 86 and name hb) (segid="sbm2" and resid 87 and name hn) 1.8 0 4.2
!       beta-N-1 (hn107) 2.19ppm, vw(3), ~347, close to negative peak

!assign (segid="sbm1" and resid 86 and name hb) (segid="sbm1" and resid 87 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 86 and name hb) (segid="sbm2" and resid 87 and name hn) 1.8 0 4.2
!       beta-N-1 (hn107) 1.84ppm, (), could ovlp beta2

!assign (segid="sbm1" and resid 88 and name hn) (segid="sbm1" and resid 87 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 88 and name hn) (segid="sbm2" and resid 87 and name hn) 1.8 0 4.2
!       NN (hn5) 7.49ppm, vw(3), ~152
!(nh- 8.61ppm) hn122
!noesy100- 229 ~109 25 
!alpha-  3.96 ppm (4) 282
!beta1-  2.00 ppm (5) 354
!beta2-  1.86 ppm (5) 359 could ovpl b2n-1
!??in tocsy- 1.56 ppm (3)
!





!Phe 88
!SEQ
!amb assign (segid="sbm1" and resid 87 and name hn) (segid="sbm1" and resid 88 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 87 and name hn) (segid="sbm2" and resid 88 and name hn) 1.8 0 3.2
!       {w?, 7.5, 6?}

assign (segid="sbm1" and resid 87 and name ha) (segid="sbm1" and resid 88 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 87 and name ha) (segid="sbm2" and resid 88 and name hn) 1.8 0 3.2
!       {w, 3.98, 3, cn}

assign (segid="sbm1" and resid 87 and name hb*) (segid="sbm1" and resid 88 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 87 and name hb*) (segid="sbm2" and resid 88 and name hn) 1.8 0 3.2
!       {w, 2.43, 3, ncn}

assign (segid="sbm1" and resid 87 and name hd*) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 87 and name hd*) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
!       {vw, 6.10, 9*}

assign (segid="sbm1" and resid 87 and name he*) (segid="sbm1" and resid 88 and name he*) 1.8 0 3.5
assign (segid="sbm2" and resid 87 and name he*) (segid="sbm2" and resid 88 and name he*) 1.8 0 3.5
!       {m, 6.50, ~10, 2Droe, amb}

!amb assign (segid="sbm1" and resid 87 and name hz) (segid="sbm1" and resid 88 and name he*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 87 and name hz) (segid="sbm2" and resid 88 and name he*) 1.8 0 1.5
!       {m, 6.97, >10, 2Droe, amb}

!amb assign (segid="sbm1" and resid 89 and name hn) (segid="sbm1" and resid 88 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 89 and name hn) (segid="sbm2" and resid 88 and name hn) 1.8 0 1.7
!       {m?, ~7.6, 9ov, amb}

!assign (segid="sbm1" and resid 89 and name ha) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 89 and name ha) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
!       {vw, 4.20, ~12*, 0, amb}

!amb assign (segid="sbm1" and resid 89 and name hb*) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 89 and name hb*) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
!       {vw, 1.81, 6*, 1.0, amb}

!assign (segid="sbm1" and resid 89 and name hb*) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 89 and name hb*) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
!       {vw, 1.97, 9*, 1.0, amb}

!amb/SD assign (segid="sbm1" and resid 89 and name hg*) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
!amb/SD assign (segid="sbm2" and resid 89 and name hg*) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
!       {vw, 2.16, 10*, 0, amb}

!NOTES 3D NOESY: noesy100- 329 ~153 40
!       E89 NN (hn60) 7.57ppm, (~6), ~149 ovlps F88 hn5





!Glu 89
!SEQ
assign (segid="sbm1" and resid 88 and name hn) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 88 and name hn) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
!       {w, 7.46, 6} 

assign (segid="sbm1" and resid 88 and name ha) (segid="sbm1" and resid 89 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 88 and name ha) (segid="sbm2" and resid 89 and name hn) 1.8 0 1.7
!       {m, 3.98, 10ov, amb} 

assign (segid="sbm1" and resid 88 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 88 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
!       {w, 3.30, 4}

!RS assign (segid="sbm1" and resid 88 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 88 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
!       {w, 2.95, 4}

assign (segid="sbm1" and resid 88 and name hd*) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 88 and name hd*) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
!       {w, 7.33, 6, amb}

assign (segid="sbm1" and resid 90 and name hn) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 90 and name hn) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
!       {vw, 8.12, 2}

!amb assign (segid="sbm1" and resid 90 and name ha) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 90 and name ha) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
!       {vw?, 3.98, 10ov}

!assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
!       {vw, 3.14, 7*, amb}

!NOTES 3D NOESY: noesy100-320 149 31  
 




!His 90 
!SEQ
!R assign (segid="sbm1" and resid 89 and name hn) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 89 and name hn) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
!       {vw, 7.57, 5*, 0} 

assign (segid="sbm1" and resid 89 and name ha) (segid="sbm1" and resid 90 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 89 and name ha) (segid="sbm2" and resid 90 and name hn) 1.8 0 1.1
!       {s, 4.17, 7, 0, ncn, amb}

!R assign (segid="sbm1" and resid 91 and name hn) (segid="sbm1" and resid 90 and name hn) 1.8 0 ?
!R assign (segid="sbm2" and resid 91 and name hn) (segid="sbm2" and resid 90 and name hn) 1.8 0 ?
!       {?, 8.0, ?, 0}

!NOTES 3D NOESY: noesy100- 274 129 32
!       ha dispersive in 3D, stronger in 4D E91 NN (hn90) ppm, (17/2), ~129 could ovlp H90 hn114





!Glu 91
!SEQ
!amb assign (segid="sbm1" and resid 90 and name hn) (segid="sbm1" and resid 91 and name hn)  1.8 0 3.2
!amb assign (segid="sbm2" and resid 90 and name hn) (segid="sbm2" and resid 91 and name hn)  1.8 0 3.2
!       {w?, 8.09, ?, amb} 

assign (segid="sbm1" and resid 90 and name ha) (segid="sbm1" and resid 91 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 90 and name ha) (segid="sbm2" and resid 91 and name hn) 1.8 0 1.1
!       {s, 4.66, 6, cn} strong relative to other pks

assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 91 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 91 and name hn) 1.8 0 4.2
!       {vw, 3.14, 6*}

!RS assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 91 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 91 and name hn) 1.8 0 4.2
!       {vw, 3.06, 6*}

!NOTES 3D NOESY
!       noesy100- 273 129 20
!       H90 NN-1 (hn114) 8.0ppm, (), could ovlp E91 hn90
!NOTES 4D CN
!       H90ha 13 ctrs in 4D close to H2O in 3D go with 6 ctrs

!Note 1:  number in parentheses are number of contours seen at lvl=0.02 of NOESY-HMQC
!         for weak peaks and at lvl=0.1 for others
!         Nilges et al. Biopolymers 29, 813-822, (1990).

!note 2:  Naming- upfield = >  , downfield = <
!               previous naming was downfield "1" and upfield "2"
!         Two beta protons are named downfield beta proton, hb1, 
!           and upfield beta proton, hb2; if degenerate, then hb*.
!         For CH3 protons the protons hb11,hb12,hb13 and hb21,hb22,hb23.
!           If degenerate, use hb1* for the downfield and hb2* for the upfield.            
!         Gamma, delta, epsilon, and eta, protons were treated in a similar manner.

 
!note 3a: Pseudo-corrections - NOT USED as of noe10.tbl, swith to sum averaging - ACD 971126
!          (a) CH3 groups add 1.0 A to the upper limit
!          (b) CH2 group with degenerate protons add 1.0 A to the upper limit
!          (c) degenerate CH3 groups for V, L add 1.7 A to the upper limit
!          (d) aromatics add 2.3 A to the upper limit


!Conditions for 3D 100 ms NOESY-HSQC
!contour level = 0.1
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contour)       = 1.8 0 0.9 (0 to 2.7 angstroms)
!strong noe (>10 contour)       = 1.8 0 1.1 (0 to 2.9 angstroms for hn)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.7 (0 to 3.5 angstroms for hns)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)

!residue (nh- ppm) arbitrary assignment

!        (destination residue) (origin residue)
!assign (segid="sbm1" and resid  and name hn) (segid="sbm1" and resid  and name hn) 
!       {s-m-w, dest'n ppm, # contours,correction}
!order:
!       intraresidue
!       sequentials
!       medium range
!       long range ordered by dest'n ppm value   
!       notes about questions


!Definitions of codes for commenting out NOEs
! !I!: all intraresidue NOEs commented out
! !viol!: comment out b/c violation in xplor run(s)
! !R!: redundant; weaker of two removed, if equal # levels first appearing removed
! !amb!: ambiguous and may not necessarily be resolved from any NOESY spectra


!*******************************************************************************************
!**** DATA FROM 3D 13C-EDITED AND 4D 13C,13C-EDITED NOESY SPECTRA **************************
!*******************************************************************************************
!All parameters not mentioned here are same for the 13C-edited NOESY
!
!Conditions for 3D 13C-edited NOESY-HSQC
!contour level = 0.2
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contours)      = 1.8 0 0.9 (0 to 2.7 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!*******************************************************************************************

!M = restraint not used b/c pk does not show for all of mulpiples (ie 3a,3b,3c not all show the peak)




!Ser 1a
!(nh-10.23; n= 121.93 ppm) hn104 no sidechain peaks in 3D TOCSY

!MED
assign (segid="sbm1" and resid 3 and name hn) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 3 and name hn) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
!       {vw, 8.96/9, 4*, 0}, 3ahn 8.94, 3bhn 9.01, 3chhn 8.92

!R assign (segid="sbm1" and resid 4 and name hn) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 4 and name hn) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
!       {vw, 8.09, 5*, 0}

!assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
!       {vw?, 2.00, 7*, 1.0, amb}, 4b-hb* 2.00, helix 1 cap ? {DJW removed}?

!R assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm1" and resid 1 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm2" and resid 1 and name hn) 1.8 0 3.2
!       {w?, 2.22, 5*, 1.0, amb}, TO OTHER 4hb*:4a_hb* at 2.24, helix 1 cap

!assign (segid="sbm1" and resid 4 and name hg*) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 4 and name hg*) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
!       {vw?, 2.43, 7*, 1.0, amb}, 2hg* 2.46 ? {DJW removed}?

!amb assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
!       {vw, 8.55/8, 4*, 0}, K5chn 8.51, K5ahn 8.57; K5bhn 7.88 vvw cl=0.01 in 3D

!NOTES 3D NOESY: noesy100-92 51 28
!       NOE, hn[], D2(pt), ovlp
!       NN,98, could ovlp nn+2
!       N+2 (hn70/hn71), 98, could ovlp nn
!       N+3 (hn55), 129
!       N+4 (hn26), 112

!Ser 1b (nh-9.95ppm; n= 120.73) hn108
!NOTES 3D NOESY: noesy100-115 61 30
!       no sidechain peaks in 3D TOCSY
!       sc NOEs at 4.33, 2.27, 1.84, 1.73
!       NN,  98, could ovlp nn+2
!       N+2 (hn70/hn71) 98
!       N+3 (hn55) 128
!       N+4 (hn26) 112
!NOTES 4D CN: signals stronger in 4D than 3D as exected in range of H2O





!Glu 2
!MED
assign (segid="sbm1" and resid 4 and name hn) (segid="sbm1" and resid 2 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 4 and name hn) (segid="sbm2" and resid 2 and name hn) 1.8 0 4.2
!       {vw, 8.09, *, 0} 

!assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 2 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 2 and name hn) 1.8 0 4.2
!       {vw, 8.53, *, 0} {DJW removed}

assign (segid="sbm1" and resid 5 and name hb*) (segid="sbm1" and resid 2 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 5 and name hb*) (segid="sbm2" and resid 2 and name ha) 1.8 0 1.5
!       {m?, 1.89, 8?, 1.0}

!NOTES 3D NOESY
!       (nh- 8.93ppm; n= 120.7) hn62
!       noesy100- 202 98 30
!       NN (hn70), 8.94, could ovlp hn62
!       NN+2 (hn55) 129
!       NN+3 (hn24/hn26?), 113
!NOTES 4D CN: Y= S1 or F43





!Leu 3a
!MED
!M assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 3 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 3 and name hn) 1.8 0 4.2
!       {vw, 8.55, *, 0}  

assign (segid="sbm1" and resid 6 and name hb*) (segid="sbm1" and resid 3 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 6 and name hb*) (segid="sbm2" and resid 3 and name ha) 1.8 0 1.5
!       {m?, 1.68, 10?, 1.5}

!assign (segid="sbm1" and resid 7 and name he*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
!assign (segid="sbm2" and resid 7 and name he*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
!       {vw, 2.09, 2, 4.4, d'} {DJW removed}

!Leu 3b (nh- 9.01ppm) hn73
!NOTES 3D NOESY: noesy100- 194 95 28
!       NN (hn35) 7.76ppm, vw(9), 142
!NOTES 4D CN: could not find

!Leu 3c (nh- 8.92; n= 121.62) hn71
!       overlaps L3a in 1H and 15N in 3D





!Glu 4a
!MED
!M assign (segid="sbm1" and resid 0 and name ha) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 0 and name ha) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 3.90, 5*, 0, amb}

!M assign (segid="sbm1" and resid 1 and name hn) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 1 and name hn) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 10.24, *3, 0}, this is S1ahn, S1bhn at 9.95 also here

!R/M assign (segid="sbm1" and resid 2 and name hn) (segid="sbm1" and resid 4 and name hn) 1.8 0 3.2
!R/M assign (segid="sbm2" and resid 2 and name hn) (segid="sbm2" and resid 4 and name hn) 1.8 0 3.2
!       {w, 8.96, 7ov, 0}       

assign (segid="sbm1" and resid 2 and name ha) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 2 and name ha) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {w, 4.04, 5ov, 0, amb}

assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm1" and resid 4 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm2" and resid 4 and name ha) 1.8 0 2.4
!       {mw?, 2.54, 4?, 1.0}

!NOTES 3D NOESY: noesy100-273 129 31 
!       NN-1 (hn70/71) 98, could ovlp nn-2
!       NN-2 (hn62),  could ovlp nn-1
!Glu 4b (nh- 7.73ppm; n= 118.47) hn35
!NOTES 3D NOESY: noesy100- 305 142 33 
!       K5 NN (hn30) 7.89ppm, (~3), ~137 ovlps E4b hn35
!NOTES 4D CN: could not find ha=3.33





!Lys 5a
!MED
!M assign (segid="sbm1" and resid 2 and name hn) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 2 and name hn) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
!       {vw, 8.98, 2*, 0}

assign (segid="sbm1" and resid 2 and name ha) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 2 and name ha) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
!       {w, 4.04, 3, 0}

!R assign (segid="sbm1" and resid 3 and name hn) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 3 and name hn) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
!       {vw, 8.98, 3*, 0}

assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
!       {w, 4.04, 3?, 0}

!M assign (segid="sbm1" and resid 7 and name hn) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 7 and name hn) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
!       {vw, 8.33, 9*, 0}

assign (segid="sbm1" and resid 8 and name hb) (segid="sbm1" and resid 5 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 8 and name hb) (segid="sbm2" and resid 5 and name ha) 1.8 0 2.4
!       {mw?, 2.24, 4, 0}

!assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2 
!assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2 
!       {vw, 1.24, 9*, 2.9, amb} could be v13hg* but seems too far {DJW removed}

!M assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
!       {vw, 0.97, 3*, 2.9}


!NOTES 3D NOESY: noesy100- 233 112 35
!       (nh- 8.57ppm; n= 117.59) hn24; multiple with hn26 and hn30 
!       A6a NN (hn83) 131, could ovlp nn-1
!       NN-2 (hn70/71) 97, could ovlp NN-3, not ovlpd in hn70/71 strip
!       NN-3 (hn62) 97, could ovlp NN-2

!Lys5c (nh- 8.51ppm; n= 117.59) hn26
!3D NOESY: noesy100- 238 114 35  
!       NN-1 (hn55), could ovlp nn 
!       NN (hn83)  131, could ovlp nn-1
!       NN-2 (hn70/71) 98, could ovlp NN-3
!       NN-3 (hn62) 98, could ovlp NN-2 
!4D CN: 1.65 may be hd and hg

!Lys 5b (nh- 7.88ppm; n= 118.15) hn30
!NOTES 3D NOESY: noesy100- 292 137 34  





!Ala 6a
!MED
assign (segid="sbm1" and resid 2 and name ha) (segid="sbm1" and resid 6 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 2 and name ha) (segid="sbm2" and resid 6 and name hn) 1.8 0 3.2
!       {w, 4.07, 2ov, 0, ncn}

assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 6 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 6 and name hn) 1.8 0 3.2
!       {w, 4.07, 2ov, 0, amb}

assign (segid="sbm1" and resid 4 and name hn) (segid="sbm1" and resid 6 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 4 and name hn) (segid="sbm2" and resid 6 and name hn) 1.8 0 3.2
!       {w, 8.06, ?, 0, amb}, above is 4a-hn, 6b-hn sees 4b-hn at 7.74

assign (segid="sbm1" and resid 9 and name hb*) (segid="sbm1" and resid 6 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 9 and name hb*) (segid="sbm2" and resid 6 and name ha) 1.8 0 1.5
!       {m?, 1.65, >10?, 1.5, amb}, A6hb* and A9hb* ovlp in both 13c and 1h
!NOTES 3D NOESY: noesy100- 279 131 26
!       aN-2 (hn55) 3.3ppm,~304, ovlpd w/another peak

!Ala 6b (nh- 8.18ppm) hn82
!NOTES 3D NOESY: noesy100- 267 126 26
!       M7 NN (hn8) 8.33ppm, (2), 121 could ovlp V8 nn+2
!       K5 aN-1 (hn30) 4.01ppm, (2), 280 could ovlp an-3,an-4
!       V8 NN+2 (hn42) 8.34ppm, (), could ovlp M7 nn
!       L3b aN-3 (hn70/71) 4.01ppm, (2), 280 could ovlp an-1/-4
!       E2 aN-4 (hn62) 4.01ppm, (2), 280 could ovlp an-1/-3
!NOTES 4D CN: could not find





!Met 7
!MED
assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
!       {w?, 4.04, 9?, 0, amb}

assign (segid="sbm1" and resid 4 and name ha) (segid="sbm1" and resid 7 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 4 and name ha) (segid="sbm2" and resid 7 and name hn) 1.8 0 2.4
!       {mw, 3.30, 5, 0}

assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
!       {w?, 8.5, 9?, 0, amb}

assign (segid="sbm1" and resid 5 and name ha) (segid="sbm1" and resid 7 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 5 and name ha) (segid="sbm2" and resid 7 and name hn) 1.8 0 4.2
!       {w, 3.88, 2, 0} 

!R assign (segid="sbm1" and resid 9 and name hn) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 9 and name hn) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
!       {w?, 7.7, 11 ovlp?, 0}

!dont see 10hb*-7ha b/c 7ha in along carrier, but assigned 7ha-10hb*

!assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
!assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
!       {w, 2.52, 4, wk cfilt??}        for test14d strucs:
!       intramolecular: Average=4.653 Angtroms, stand. dev.=0.4284, min= 4.014, max= 5.361
!       intermolecular: Average=8.302 Angtroms, stand. dev.=0.5395, min= 7.24, max= 9.299
! {DJW removed}

!NOTES 3D NOESY
!       noesy100- 254 121 39
!       (nh- 8.33ppm; n= 115.25) hn8 close to hn9[N38], L44d&e
!       V8 NN (hn43) 114, could ovlp K5 nn-2, as well as L44,N38
!       K5 bN-1 (hn83) 365, ovlps L44hb and hg
!       K5 NN-2  (hn24), could ovlp nn, as well as L44,N38
!       A9 NN+2 9 (hn81) 140, could ovlp hn[9]N38 nn-1[13]
!       L3 aN-4 (hn70) (9/3), 279, could ovlp other peaks hn9[N38]an-4, ha12[L44a], ha10[L44]
!NOTES 4D CN
!       same coordinates as N38
!       ha dispersive in 3D 5 ctrs in 4D go with 3




!Val 8a
!MED
!M assign (segid="sbm1" and resid 4 and name ha) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
!M assign (segid="sbm2" and resid 4 and name ha) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
!       {w, 3.28, 2*, 0, amb}

assign (segid="sbm1" and resid 5 and name ha) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 5 and name ha) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
!       {w, 3.90, 3, 0, amb}, above is for 5a/c-hn, 8b-hn sees 5b-hn at 3.98

!R assign (segid="sbm1" and resid 10 and name hn) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 10 and name hn) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
!       {w, 8.33, 7ovlp?, 0} 

assign (segid="sbm1" and resid 11 and name hb) (segid="sbm1" and resid 8 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 11 and name hb) (segid="sbm2" and resid 8 and name ha) 1.8 0 1.5
!       {m?, 1.67, 8?, 0}, 8 lvls in 3d along 8ha in d1 but only 1 lvl @ d2=ha

!NOTES 3D NOESY: noesy100- 239 113 33
!       (nh- 8.50ppm; n= 199.20) hn43 
!       NN-1 (hn8) 8.33, 121, could ovlp NN+2
!       NN+2 (hn52) 8.29, could ovlp nn-1
!       aN-3 (hn24) 3.90ppm, ovlps hn40[E67] an-1/an-3, but it's real
!NOTES 4D CN: V8 is in same cube as E67
!
!Val 8b (nh- 8.34ppm; n= 119.20) hn42, wkr than hn43
!NOTES 3D NOESY: noesy100- 253 120 32
!       NN-1 (hn) 8.33ppm, (),could ovlp hn42
!       NN+2 (hn65) 8.4ppm, (), could ovlp hn42 





!Ala 9
!MED
assign (segid="sbm1" and resid 5 and name ha) (segid="sbm1" and resid 9 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 5 and name ha) (segid="sbm2" and resid 9 and name hn) 1.8 0 3.2
!       {w, 3.93, 1, 0, amb}

!assign (segid="sbm1" and resid 5 and name hb*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 5 and name hb*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 1.97, 9*, 1.0, amb} {DJW removed}

!assign (segid="sbm1" and resid 6 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 6 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 8.06, 9*, 0, amb}

assign (segid="sbm1" and resid 6 and name ha) (segid="sbm1" and resid 9 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 6 and name ha) (segid="sbm2" and resid 9 and name hn) 1.8 0 2.4
!       {mw?, 4.28, 7?, 0, amb}

assign (segid="sbm1" and resid 7 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 7 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 3.2
!       {w, 8.31, 11ovlp?, 0, acd11}

!assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 2.52, 2, 1.0, amb} {DJW removed}

assign (segid="sbm1" and resid 11 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 3.2
!       {w, 8.39-44, 8ovlp?, 0, amb}

!assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 2.81, 3*, 1.0, amb} {DJW removed}

assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 9 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 9 and name ha) 1.8 0 1.5
!       {m, 2.81, 11?, 1.0}

!RS assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 9 and name ha) 1.8 0 1.5
!RS assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 9 and name ha) 1.8 0 1.5
!       {m, 2.90, 11?, 1.0}

!NOTES 3D NOESY:
!       noesy100- 307 143 27
!       (nh- 7.71ppm; n= 122.98) hn81
!       V8a or b NN-1 (hn43) 114, could ovlp nn+2
!       L10 or b NN (hn52) 8.31ppm,, 122, could ovlp nn-2
!       M7 NN-2 (hn8) 8.33ppm, could ovlp nn
!       I11 NN+2 (hn65) 8.4ppm, could ovlp nn-1





!Leu 10a
!MED
assign (segid="sbm1" and resid 6 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 6 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
!       {w, 4.28, 9*, 0, amb}

assign (segid="sbm1" and resid 7 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 7 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
!       {w, 4.80, 6*, 0}

assign (segid="sbm1" and resid 7 and name ha) (segid="sbm1" and resid 10 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 7 and name ha) (segid="sbm2" and resid 10 and name hb*) 1.8 0 3.2
!       {w?, 4.75, 1*, 1.0}, only shows at cl=0.06, but at carrier in D1 and D2
!       so may be stronger, shows @ D2=2.53

assign (segid="sbm1" and resid 7 and name ha) (segid="sbm1" and resid 10 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 7 and name ha) (segid="sbm2" and resid 10 and name hd*) 1.8 0 1.5
!       {m, 4.75, 9, 2.9, no cfilt}

!amb assign (segid="sbm1" and resid 7 and name he*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 7 and name he*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!       {w, 2.06, 11, 4.4} mostly due to intermolecular contribution

assign (segid="sbm1" and resid 8 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 8 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
!       {w, 3.52, 1, 0}

assign (segid="sbm1" and resid 8 and name hn) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 8 and name hn) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
!       {w, 8.50, 10ovlp?, 0, acd11}

!amb assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
!       {w, 0.90, 3, 2.9, cn} not in 3D

assign (segid="sbm1" and resid 12 and name hn) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 12 and name hn) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
!       {w, 8.17, 4, 0}

assign (segid="sbm1" and resid 13 and name hb) (segid="sbm1" and resid 10 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 13 and name hb) (segid="sbm2" and resid 10 and name ha) 1.8 0 1.5
!       {m, 2.30, 11?, 0}

assign (segid="sbm1" and resid 13 and name hb) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name hb) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!       {d'', w, 2.27, 4, 2.9}

!assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
!       {vw, 1.21, 2, 2.9}

!RS assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!       {d', w, 1.21, 5, 5.8}

assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!       {d'', w, 1.21, 6, 5.8}

!NOTES 3D NOESY: noesy100- 257 122 32
!       Leu 10a (nh- 8.29ppm; n= 119.76) hn52; strgr of the pair in the HSQC
!       Leu 10b (nh- 8.26ppm; n= 119.60) hn48





!Ile 11a
!MED
assign (segid="sbm1" and resid 8 and name ha) (segid="sbm1" and resid 11 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 8 and name ha) (segid="sbm2" and resid 11 and name hn) 1.8 0 3.2
!       {w, 3.52, 1, 0}

!assigned 8ha-11hb

!amb assign (segid="sbm1" and resid 9 and name hn) (segid="sbm1" and resid 11 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 9 and name hn) (segid="sbm2" and resid 11 and name hn) 1.8 0 ? 
!       {w, 7.74, 3, 0}

assign (segid="sbm1" and resid 9 and name ha) (segid="sbm1" and resid 11 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 9 and name ha) (segid="sbm2" and resid 11 and name hn) 1.8 0 4.2
!       {w, 4.28, 4*, 0}

!assigned 11ha-14hb1&2
!NOTES 3D NOESY: noesy100- 246 117 29
!       Ile 11a (nh- 8.44ppm; n= 121.21) hn65 close to hn67 (V13), but wkr than hn67
!       Ile 11b (nh- 8.39ppm; n= 121.21) hn65a, wkr than hn65
!       NN (hn) 8.1ppm, (), could be ovlpd
!       NN-1 (hn) 8.2ppm, (), could be ovlpd

!NOTES 4D CN: too weak





!Asp 12
!MED
assign (segid="sbm1" and resid 8 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 8 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 3.2
!       {w, 3.52, 1, 0, amb}

assign (segid="sbm1" and resid 9 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 9 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 3.2
!       {w, 4.28, 2, 0}

assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {w, 4.12, 6*, 0, amb}

assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 12 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 12 and name ha) 1.8 0 3.2
!       {w, 3.09, 2*, 1.0, amb}

!NOTES 3D NOESY: noesy100- 269 127 30
!       Illhb could also be K26hb*
!        (nh- 8.15ppm; n= 120.73) hn64; in NOESY seems to have vw mult peak





!Val 13
!MED
assign (segid="sbm1" and resid 9 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 9 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 3.2
!       {w, 4.28, 6*, 0, amb}

assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.7
!       {m?, 4.12, 6, 0}

assign (segid="sbm1" and resid 11 and name hn) (segid="sbm1" and resid 13 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name hn) (segid="sbm2" and resid 13 and name hn) 1.8 0 3.2
!       {w, 8.4, ?, 0, note}

assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 4.2
!       {w, 3.39, 2, 0, amb}

!amb/art assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 13 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 13 and name hn) 1.8 0 4.2
!       {vw, 3.20, 5*, 1.0}

assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 13 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 13 and name ha) 1.8 0 1.5
!       {m?, 2.14, 7?, 1.0}

!RS assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 13 and name ha) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 13 and name ha) 1.8 0 3.2
!       {w, 2.41, 6?, 1.0}

!assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 4.2
!assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 4.2
!       {vw, 2.34, 3, 2.5}{DJW removed}

assign (segid="sbm1" and resid 16 and name hg*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
assign (segid="sbm2" and resid 16 and name hg*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
!       {w, 2.22, 4, 2.5}

assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 2.4
assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 2.4
!       {mw, 7.30, 7, 3.9}

!R assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 13 and name hg*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 13 and name hg*) 1.8 0 3.2
!       {w, 7.30, 4, 3.9}

!NOTES 3D NOESY
!       (nh- 8.41ppm) hn67
!       noesy100- 248 118 29
!       F14 NN (hn50) 8.4ppm, could ovlp w/hn[67]- assumed f14hn-acd
!       I11 NN-2 (hn65) 8.4ppm, could ovlp w/hn[67]
!NOTES HNH (clvl=0.1): 119.68 (7) F14 and 120.73 D12





!Phe 14a
!Phe 14b
!MED
assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
!       {w, 4.12, 8?, 0, amb}

assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
!       {w, 3.39, 3, 0, ncn}

assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 14 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 14 and name hb*) 1.8 0 3.2
!       {w?, 3.39, 3?, 1.0, ovlps 14ha}

!amb assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 14 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 14 and name hb*) 1.8 0 3.2
!       {w, 3.33, 1, 1.0, ovlps 14ha}

!amb assign (segid="sbm1" and resid 11 and name hd*) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name hd*) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
!       {vw, 0.15, 6*, 1.5, amb}

!amb assign (segid="sbm1" and resid 11 and name hg2*) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name hg2*) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
!       {vw, 0.18, 6*, 1.5, amb}

assign (segid="sbm1" and resid 12 and name hn) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 12 and name hn) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
!       {w, 8.17, 5*, 0} 

assign (segid="sbm1" and resid 16 and name hn) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 16 and name hn) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
!       {w, 8.32, 6, 0}

!amb/art assign (segid="sbm1" and resid 17 and name hn) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 17 and name hn) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
!       {vw, 7.38, 1*, 0, amb} 

assign (segid="sbm1" and resid 17 and name hb*) (segid="sbm1" and resid 14 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 17 and name hb*) (segid="sbm2" and resid 14 and name ha) 1.8 0 3.2
!       {w?, 2.67, ?, 0},  vw pk in 4D

!NOTES 3D NOESY: noesy100- ~244 117 31
!       V13 NN-1 ovlps diag
!       D12 NN-2 (hn64) 8.17ppm very weak but seems to be there
!NOTES 4D CN
!       an-4 or G66 4.15 in 3D and 4.17 in 4D, 13C goes w/G66 not an-4 sofrom another cube ?
!       Phe 14a (nh- 8.47ppm; n= 119.76) hn50 strgr of the pair 
!       Phe 14b (nh- 8.43ppm; n= 119.84) hn51





!His 15
!MED
assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 15 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 15 and name hn) 1.8 0 3.2
!       {w, 3.38, 2*, 0}

assign (segid="sbm1" and resid 13 and name hn) (segid="sbm1" and resid 15 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name hn) (segid="sbm2" and resid 15 and name hn) 1.8 0 3.2
!       {w, 8.4, 7*, 0}

assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
!       {w, 3.82, 2*, 0}  16ha also at 3.82 but looks too far

!dont see 18hb*-15ha or 15ha-18hb*

!NOTES 3D NOESY: noesy100- 219 106 35
!       bN-1 (hn50) 3.14ppm, (4/2), ovlps beta2
!       NN-2 (hn67) 8.4ppm, could ovlp NN-1 
!       (nh- 8.74ppm; n= 117.42) hn109 - VERY WEAK SIGNAL FOR 3D AND 4D





!Gln 16
!MED
assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 16 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 16 and name hn) 1.8 0 3.2
!       {w, 3.82, 3, 0}

assign (segid="sbm1" and resid 13 and name hg1*) (segid="sbm1" and resid 16 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 13 and name hg1*) (segid="sbm2" and resid 16 and name hn) 1.8 0 4.2
!       {w, 1.21, 3, 3.4, ncn}

!R/amb assign (segid="sbm1" and resid 14 and name hn) (segid="sbm1" and resid 16 and name hn) 1.8 0 ?
!R/amb assign (segid="sbm2" and resid 14 and name hn) (segid="sbm2" and resid 16 and name hn) 1.8 0 ?
!       {?, 8.4, ?, 0}
!NOTES 3D NOESY: noesy100- 255 120 27
!       F14 NN-2 (hn50) 8.4ppm, (),could ovlp diag
!       (nh- 8.32ppm; n= 122.25) hn75; close in 15n/1H to hn74(E72)





!Tyr 17
!MED
assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 17 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 17 and name hn) 1.8 0 3.2
!       {w?, 3.82, 7 ovlp 16ha?, 0, amb}

!assign (segid="sbm1" and resid 13 and name hg1*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 13 and name hg1*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 1.21, 1, 2.9, amb}{DJW removed} 

!R assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 17 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 17 and name hd*) 1.8 0 3.2
!       {w, 1.21, 4, 5.1} 

!amb assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 17 and name he*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 17 and name he*) 1.8 0 1.5
!       {m, 1.21, 10, 5.1} neither 13hg1/2 see 17he*

!R assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 17 and name hb*) 1.8 0 4.2
!R assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 17 and name hb*) 1.8 0 4.2
!       {vw, 3.52, 2*, 0}

assign (segid="sbm1" and resid 15 and name ha) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 15 and name ha) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {w, 5.15, 6*, 0}

!amb assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 3.20, 4*ov, 1.0, amb}

!R assign (segid="sbm1" and resid 19 and name hn) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 19 and name hn) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 8.04, 4*, 0}

!amb assign (segid="sbm1" and resid 20 and name hn) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 20 and name hn) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 7.17, 9*ov, amb}   20hn not see 17hn

!amb assign (segid="sbm1" and resid 20 and name hd*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 20 and name hd*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 3.17, 4* ov?, 1.0}, could be 14hb1 at 3.14, and 15hb1 at 3.20

!amb/art assign (segid="sbm1" and resid 20 and name hd*) (segid="sbm1" and resid 17 and name ha) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 20 and name hd*) (segid="sbm2" and resid 17 and name ha) 1.8 0 4.2
!       {w, 3.14, 3, 1}

!NOTES 3D NOESY (nh- 7.37ppm; n= 115.73) hn14
!       noesy100- 336 156 38
!       aN-2 (hn109) 5.15ppm, other signals are present in 4D CN at 5.1 that aren't H15
!NOTES 4D CN
!       aN-1 (hn75) 3.82ppm is only 1 contour
!       not all Y17 peaks optimize at one 15N value
!       Q16hg2 could alos be M79hb1





!Ser 18
!MED
assign (segid="sbm1" and resid 15 and name ha) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 15 and name ha) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
!       {w, 5.15, 5*, 0}

assign (segid="sbm1" and resid 16 and name hn) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 16 and name hn) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
!       {w, 8.33, 8*, 0} 16hn not see it

!NOTES 3D NOESY: noesy100- 140 72 29
!       (nh- 9.64ppm; n= 121.37) hn112  vwk peak, may be multiple
!       seems to have mult peaks in NOESY 9.66, 9.63, 9.60
!       aN-4 (hn50) 3.49ppm, could ovlp beta
!NOTES 4D CN - too weak






!Gly 19
!MED
!assign (segid="sbm1" and resid 15 and name ha) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 15 and name ha) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
!       {vw, 5.15, 5*, 0}{DJW removed for now}

!assign (segid="sbm1" and resid 17 and name hn) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 17 and name hn) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
!       {vw, 7.38, 4*, 0}{DJW Removed for now}

!assign (segid="sbm1" and resid 17 and name hb*) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 17 and name hb*) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
!       {w, 2.65, 2*, 1.0, amb} {DJW removed}

!NOTES 3D NOESY: noesy100- 280 132 51
!       S18 aN-1 (hn112) 3.9ppm, could ovlp alpha1
!       (nh- 8.02ppm; n= 107.28) hn1, may be multiple





!Arg 20
!MED
!assign (segid="sbm1" and resid 17 and name ha) (segid="sbm1" and resid 20 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 17 and name ha) (segid="sbm2" and resid 20 and name hn) 1.8 0 4.2
!       {vw, 4.15, 6*, 0}, could be 30ha at 4.17, or 21ha at 4.20??     vios w/ sani {DJW removed for now)i

!amb assign (segid="sbm1" and resid 17 and name ha) (segid="sbm1" and resid 20 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 17 and name ha) (segid="sbm2" and resid 20 and name hb*) 1.8 0 3.2
!       {w, 4.14, 4?, 1.0, amb}

!amb assign (segid="sbm1" and resid 17 and name ha) (segid="sbm1" and resid 20 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 17 and name ha) (segid="sbm2" and resid 20 and name hd*) 1.8 0 3.2
!       {w, 4.14, 5, 1.0, amb}

!NOTES 3D NOESY: noesy100- 353 163 33
!       (nh- 7.17ppm; n= 118.63) hn38





!Glu 21
!MED
!amb assign (segid="sbm1" and resid 17 and name hn) (segid="sbm1" and resid 21 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 17 and name hn) (segid="sbm2" and resid 21 and name hn) 1.8 0 ?
!       {?, 7.38, 2*, 0} 17hn not see 21hn

!NOTES 3D NOESY: noesy100- ~302 142/143 38
!       G22 NN (hn3) 8.3ppm, could ovlp N37 nn
!       (nh- 7.77ppm; n= 115.81) (hn15) - close N37 (hn13) in 1H and 15N





!Gly 22
!MED

!NOTES 3D NOESY: noesy100- 252 120 48
!NOTES 4D CN
!       (nh- 8.35ppm; n= 109.13) hn3
!       E21hb1 could also be K55hb1,E91hb1,K5hb*,M57hb2
!       E21hb2 could also be K55hb2,E91hb2,V52hb,V53hb,V80hb
!       E21hg* could also be E46hg*,E49hg2






!Asp 23
!MED
!amb assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
!       {vw, 1.51, ~6*, 1.0, amb} 26g1 sees it

!RS assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
!       {vw, 1.26, 3*, 1.0,} 

!amb/art? assign (segid="sbm1" and resid 21 and name hb*) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 21 and name hb*) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
!       {vw, ~1.9, 5*, 1.0, amb}, could be to R20hb* also but do not think so

!NOTES 3D NOESY
!       (nh- 8.61ppm; n= 125.47) hn86
!       noesy100- 229 110 23
!       NN (hn) 8.57ppm, could ovlp hn86 
!NOTES 4D CN: Close to O1 in D1, so signal not so good





!Lys 24
!MED
!assign (segid="sbm1" and resid 26 and name hn) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 26 and name hn) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 7.71, 4*, 0, amb}{DJW removed}

!NOTES 3D NOESY: noesy100- 232 111 22
!       NN-1 (hn86) 8.6ppm,could ovlp hn106
!       beta-N-1 (hn86) ovlps hn86 (D23) from 15N plane one up
!NOTES 4D CN: ha only sidechain atom of K24 present





!His 25
!MED
!amb assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 2.71, 8*, 1.0, amb}

!amb assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 2.62, 8*, 1.0, amb}

!NOTES 3D NOESY: noesy100- 184 90 35
!       (nh- 9.14ppm; n= 117.50) hn25 close to hn21 (E51) in 1H and 15N
!       K26 (NN) 7.71ppm, could ovlp E21(n-2) from next 15N plane, so use 6 ctrs vs. 9
!       8.57/7.11 are dispersive so intensity may be reduced
!       6.78/7.11 correspond to Q16 he22 and he21, both are present in 200 ms NOESY
!NOTES 4D CN: ha 7 ctrs in 4D 1 in 3D go with 4 ctrs






!Lys 26
!MED
!amb assign (segid="sbm1" and resid 21 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 21 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 1.89, 2, 1.0, amb} not sure peak is real

!amb assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 2.73, 3, 1.0, amb} 23hb1 does not see pk at 7.7, but only assignment makes sense

!amb/art assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 26 and name ha) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 26 and name ha) 1.8 0 4.2
!       {w, 2.72, 3, 1.0}, 23hb1 not see 26ha

!amb assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 26 and name hg*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 26 and name hg*) 1.8 0 4.2
!       {vw, 2.72, 1, 2.0}

!amb/RS assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!amb/RS assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 2.6, ~8*, 1.0, amb}

!amb assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 26 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 26 and name hb*) 1.8 0 3.2
!       {w, 2.63, 4, 2.0, amb rcp}
        
assign (segid="sbm1" and resid 24 and name ha) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 24 and name ha) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 4.26, 1, 0, amb}

!NOTES 3D: noesy100- 309 144 35 
!       H25 (NN-1) 9.17ppm, (9), 90, could also be F70; F70 has 7.11/7.30
!NOTES 4D CN
!       hb could also ovlp I11hb,Ihb
!       hd 5 at H=596, 3 at H=595, split difference and use 4 contours
!       hg1 could ovlp K5,K28,K55
!       hg2 could ovlp K33,K48
!       hd* could ovlp K48hd*
!NOTES 13C NOESY: 23hb1-26ha could also be 69hb2 (commented out above), but probably to 23hb1
!       33ha-26hb* could also be from s18b* or v8(ab)ha; 
!       viol!- now think above is 33ha-36hb, 36hb & K26hb* overlap
!       23hb1-26hg2 could also be intra to 26he2, which may be at 2.72(42.07)





!Leu 27
!MED
!amb/SD assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!amb/SD assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 3.76, 1, 2.9}

!assign (segid="sbm1" and resid 31 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!assign (segid="sbm2" and resid 31 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 4.37, 2, 2.9}{DJW removed}

assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {w, 2.49, 5, 3.9}

!RS assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
!       {w, 2.06, 5, 3.9}

!amb assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
!       {w, 2.27, 3, 3.9}

assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
!       {m, 4.00, 8, 2.9}

!assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
!       {w, 1.28, 6, 3.9} {DJW removed}

!R assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 1.5
!       {m, 0.36, 10, 5.8}

!NOTES 3D NOESY: noesy100- 223 107 31
!       ha missing in 3D; very weak in 200ms
!NOTES 4D NOESY: too weak, in solvent ridge





!Lys 28
!MED
!assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
!       {w, 2.52, 6&3, 1.0, cn} {DJW removed}

!RS assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw?, 2.05, 4ov?/2, 1.0, cn}

!assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
!       {w?, 2.35, 9ov/4, 0, cn} {DJW removed}

!assign (segid="sbm1" and resid 31 and name hn) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 31 and name hn) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 7.00, 7*, 0, amb}{DJW removed}

!assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 8.42, 4*, 0, amb}, might be G22hn or E67hn but dont think so {DJW removed}

!assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 4.01, 5*ov, 0, amb}{DJW removed}

!NOTES 3D NOESY: noesy100- 179 88 24
!       NN (hn89) 9.15ppm, vw(7), 91, nearly ovlps hn85
!NOTES 4D CN: L27 an >10 in 4D vw in 3D go with 5 ctrs




!Lys 29
!MED
!art? assign (segid="sbm1" and resid 27 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 27 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 8.66, 2*, 0}

assign (segid="sbm1" and resid 31 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 31 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 7.00, 1*, 0, amb}

!assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 2.54, 7*, 1.0, amb}{DJW removed}

!assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 8.42, 4*, 0, amb}{DJW removed}

!assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 29 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 29 and name hn) 1.8 0 3.2
!       {w, 2.13, 4, 1.0, amb}{DJW removed}

!assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 29 and name ha) 1.8 0 1.5
!assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 29 and name ha) 1.8 0 1.5
!       {m, 2.15, 8, 1.0}{DJW removed}

!RS assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 29 and name ha) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 29 and name ha) 1.8 0 3.2
!       {w, 1.35, 5, 1.0}

!assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 0.94, 5*, 2.9, amb}{DJW removed}

!NOTES 3D NOESY: noesy100- 188 92 21
!       NN-1 (hn) ppm, (), ovlps hn89
!NOTES 4D CN: ha NOEs fairly strong, the rest are weak
!NOTES 13C: K29ha close to S41(e)hb at 3.79(61.90) so could have some ambiguity





!Ser 30
!MED
!art? assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 3.2
!       {w, 9.23, 3, 0}

assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 4.88, 1, 0, amb}

assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {w?, 2.33, <10/~9, 0, amb}      29hb 2.33

!amb assign (segid="sbm1" and resid 28 and name he*) (segid="sbm1" and resid 30 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 28 and name he*) (segid="sbm2" and resid 30 and name hn) 1.8 0 3.2
!       {w, 3.04, 5/??, 1, amb}

!R assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 8.42, 2, 0}

!assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 1.94, 6*, 1.0, amb}

!30ha-33hb1/2 assigned

!NOTES 3D NOESY: noesy100- 166 83 40 
!NOTES 4D CN: none of the NOEs to K29 are in the 4D





!Glu 31
!MED
!assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
!       {w, 0.64, 5, 2.4, ncn}

assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 9.22, 1, 0}

!amb assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 4.93, 2*, 0, amb}

!RS assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
!       {w, 2.35, 3, 1.0, cn}

!amb assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.7
!       {m?, 1.73, 11/0, 1.0, amb}  K28hb2 or hd* at 1.73, K29hg* at 1.78 - none see pk at 7.00

!amb assign (segid="sbm1" and resid 28 and name hg*) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 28 and name hg*) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
!       {w, 1.54, 5, amb} could be 29hd1 1.53

!amb assign (segid="sbm1" and resid 28 and name hd*) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 28 and name hd*) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
!       {w?, 1.73, 11/0, amb}  K28hb2 or hd* at 1.73, K29hg* at 1.78 - none see pk at 7.00

!SD? assign (segid="sbm1" and resid 28 and name he*) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 28 and name he*) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 3.01, 5*, 1, amb} 

assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 9.12, 4*, 0}

!R assign (segid="sbm1" and resid 33 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 33 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 8.06, 2, 0, amb}, might be to 65hn or 66hn but dont think so

!assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 1.92, 6*, 1.0, amb}

!assign (segid="sbm1" and resid 34 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 34 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 6.89, 6*, 0, amb}{DJW removed}

assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 31 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 31 and name ha) 1.8 0 2.4
!       {mw?, 2.29, 13?ovlp, 1.0}

!amb assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 0.94, 5*, 1.0, n} 32hd2* also at 0.94 but looks too far

!NOTES 3D NOESY: noesy100- 368 170 25





!Leu 32
!MED
!assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
!       {w, 1.51, 10 ovlp 32hg?, 1.0, amb} pk too stg for 32hg and 27hb1 close in model {DJW removed}

!assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
!       {m, 0.64, 9, 3.4, ncn}{could be 35 or 27; DJW removed}

!assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 1.5
!assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 1.5
!       {d', m, 0.57, 8, 5.8}{DJW removed}

!art? assign (segid="sbm1" and resid 28 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 28 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {w, 1.78, 6, 3.9}

assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
!       {m?, 3.77, 9&1, 0}

!R assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 32 and name hb*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 32 and name hb*) 1.8 0 3.2
!       {w, 3.76, 3, 1.0}

assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 3.76, 4, 2.9}

!art? assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 1.49, 6, 3.9}

assign (segid="sbm1" and resid 30 and name hn) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 30 and name hn) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
!       {w, 9.37, 7*, 0} 

assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
!       {w, 4.17, 7*, 0, amb}

!assign (segid="sbm1" and resid 35 and name hn) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 35 and name hn) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
!       {vw, 8.20, 8*, 0, amb}{DJW removed}

!35hb1/2-32ha weak @ d2=4.01, 32ha - 35hb1&2 assigned as w

!assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d', w, 0.93, 6, 3.9}{DJW removed}

!amb/R assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d', w, 0.57, 7, 5.8}

!art? assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 0.57, 8, 5.8} off in 13C cs and does not look real

!amb assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 3.19, 4, 2.9} looks far, but peak looks real, probably 36hg2* to 40hd1* 

assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 1.5
!       {d', m, 0.50, 8, 4.4}

!R assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w?, 0.59, 8, 4.4} could be some contribution as 36hd* to 40hd1*

!amb assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w?, 0.78, 6, 4.4} 2 lvls with LP, probably 36ha to 40hd1*

!NOTES 3D NOESY: noesy100- 249 118 27





!Lys 33
!MED
assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w, 3.79, 3ov, 0}

!amb assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w, 2.35, 8, 1, ncn}    could be 56hb also

!SD assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!SD assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 1.07, 2*, 1.0, amb}

assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 2.4
!       {mw?, 4.17, 6, 0}

assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 33 and name hb*) 1.8 0 2.4
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 33 and name hb*) 1.8 0 2.4
!       {mw, 4.17, 5, 1.0}

!RS assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 33 and name hb*) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 33 and name hb*) 1.8 0 4.2
!       {vw, 4.17, 2, 1.0}

assign (segid="sbm1" and resid 31 and name hn) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 31 and name hn) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w?, 7.0, ?, 0, amb}

!assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 2.52, 1, 1.0, amb}{DJW removed}

!33ha-36hb assigned, and 36hb-33ha also seen as weak

!amb assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 0.80, 1, 1.5, n, amb}

!NOTES 3D NOESY: noesy100- 278 131 31
!       NN-2 (hn84) 7.0ppm, (), could ovlp NN





!Glu 34
!MED
assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 34 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 34 and name hn) 1.8 0 3.2
!       {w, 4.17, 4*, 0, amb}

assign (segid="sbm1" and resid 31 and name ha) (segid="sbm1" and resid 34 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 31 and name ha) (segid="sbm2" and resid 34 and name hn) 1.8 0 3.2
!       {w, 4.31, 3, 0} 

assign (segid="sbm1" and resid 31 and name ha) (segid="sbm1" and resid 34 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 31 and name ha) (segid="sbm2" and resid 34 and name hb*) 1.8 0 3.2
!       {b'', w, 4.33, ?, 1.0}

assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 34 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 34 and name hn) 1.8 0 3.2
!       {w, 8.42, 8*, 0} 

assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {w, 3.98, 2, 0, cn}

!R assign (segid="sbm1" and resid 36 and name hn) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 36 and name hn) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 8.58, 9*, 0, amb}

!assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 0.78, 6*, 2.5, amb} 3hd2* at 0.78 looks too far {DJW removed}

!amb assign (segid="sbm1" and resid 36 and name hb/g11) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 36 and name hb/g11) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, ~1.75, 9*, 1.5, amb}

!assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 0.61, 8*, 1.5, amb} 35hd1* at 0.61 looks too far SD? {DJW removed}

!assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 2.71, 6*, 1.0, amb}{DJW removed}

!34ha-37hb1/2 assigned

!NOTES 3D NOESY: noesy100- 375 173 34





!Leu 35
!MED
assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 35 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 35 and name hn) 1.8 0 2.4
!       {mw?, 4.01, >10&5, 0, cn}

assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 35 and name hb*) 1.8 0 2.4
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 35 and name hb*) 1.8 0 2.4
!       {b', mw, 4.04, 4, 1.0}

assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 35 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 35 and name hb*) 1.8 0 3.2
!       {b'', w, 4.04, 3, 0}

!SD? assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
!       {d', vw, 3.97, 1, 2.9}

!assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d'', w, 3.97, 5, 2.9}{DJW removed}

!SD assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
!SD assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {vw, 1.37, 6*, 1.0, amb}

assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d', m, 1.14, 9, 5.8}

!RS assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.5
!RS assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.5
!       {d'', m, 1.14, 9, 5.8}

assign (segid="sbm1" and resid 33 and name hn) (segid="sbm1" and resid 35 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name hn) (segid="sbm2" and resid 35 and name hn) 1.8 0 3.2
!       {w, 8.06, 5, 0}

!assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {vw, 1.94, 2, 1.0, n, amb}{DJW removed}

!assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 35 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 35 and name hn) 1.8 0 3.2
!       {w, 1.21, 6/?*, 2.9, ncn}, V13hg** could contribute {DJW removed}

assign (segid="sbm1" and resid 37 and name hn) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 37 and name hn) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {vw, 7.81, 8*, 0, amb}

!amb assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {vw, 2.71, 9*, 1.0, amb}

assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 35 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 35 and name ha) 1.8 0 3.2
!       {w, 2.81, 3, 1.0}, 2.81/40.0 vw @ D2=3.57

!amb assign (segid="sbm1" and resid 39 and name hb*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 39 and name hb*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d', w, 1.71, 6, 3.9, amb}

!SD/art? assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
!SD/art? assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
!       {d', vw, 2.70, 1, 3.9}

!assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d', w, 2.27, 4}{DJW removed}

!NOTES 3D NOESY: noesy100- 268 127 28
!NOTES 4D CN
!       L32ha could also be L44, M57, E91 ha's
!       L35ha could also overlap Q50ha, Q71ha
!       L35bn-1 could overlap E49hb1, E72hb1






!Ile 36
!MED
assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {w, 4.01, 5?, 0, amb}

!assign (segid="sbm1" and resid 32 and name hg) (segid="sbm1" and resid 36 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name hg) (segid="sbm2" and resid 36 and name hn) 1.8 0 4.2
!       {vw, 1.51, 8*, 0, amb} 27hb1 also at 1.51 but looks too far

!assign (segid="sbm1" and resid 32 and name hg) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hg) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
!       {w, 1.42, 6, 1.5}{DJW removed}

!assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {w, 1.21, 4, 2.9}, could be V13hg** but looks too far {DJW removed} 

assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 1.7
assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 1.7
!       {m, 1.21, 9, 4.4}

assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 2.4
!       {mw, 3.49, 5?, 0, amb}

assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 36 and name hb) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 36 and name hb) 1.8 0 3.2
!       {w, 3.52, 3, 1.0}

!amb assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 36 and name hd*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 36 and name hd*) 1.8 0 1.5
!       {m?, 3.48, 10?ridge, 1.5}

!art? assign (segid="sbm1" and resid 33 and name he*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 33 and name he*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 3.2
!       {w, 2.91, 5, 2.5}

assign (segid="sbm1" and resid 34 and name hn) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 34 and name hn) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {w, 6.89, 2, 0}

!amb assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {w, 4.04, 5?, 0, amb}

assign (segid="sbm1" and resid 38 and name hn) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 38 and name hn) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {w, 8.33, 4, 0, amb}

!amb assign (segid="sbm1" and resid 39 and name hb*) (segid="sbm1" and resid 36 and name ha) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 39 and name hb*) (segid="sbm2" and resid 36 and name ha) 1.8 0 3.2
!       {w?, 1.78, 8?, 1.0}, lots possibilities for 1.78

!assign (segid="sbm1" and resid 40 and name hg) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 4.2
!assign (segid="sbm2" and resid 40 and name hg) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 4.2
!       {vw, 1.42, 2, 1.5}{DJW removed}

!amb/R assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 1.5
!amb/R assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 1.5
!       {m, 0.85, 12, 4.4, med cfilt}

!NOTES 3D NOESY: noesy100- 235 112 29
!NOTES 4D CN: V56hg2 signal doesn't max at H=522





!Asn 37
!MED
assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 3.2
!       {w, 3.49, 2?, 0, amb}

!art? assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 1.43, 2*, 1.0, amb}

!assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 1.21, 2, 1.0, amb}{DJW Removed}

!assign (segid="sbm1" and resid 34 and name hn) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 34 and name hn) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 6.95, 4*, 0, amb}{DJW removed}

assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.7
!       {m, 4.01, 8, 0, amb}

assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 37 and name hb*) 1.8 0 2.4
assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 37 and name hb*) 1.8 0 2.4
!       {mw, 4.04, 5, 1.0}

!RS assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 37 and name hb*) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 37 and name hb*) 1.8 0 4.2
!       {vw, 4.04, 1, 1.0}

assign (segid="sbm1" and resid 35 and name hn) (segid="sbm1" and resid 37 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hn) (segid="sbm2" and resid 37 and name hn) 1.8 0 3.2
!       {w, 8.17, 2, 0}

assign (segid="sbm1" and resid 39 and name hn) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 39 and name hn) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 9.15, 8*, 0}

!amb assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 2.33, 9*, 1.0}, could be 34hb1 at 2.33, M57hb1 2.33, V56hb 2.35

!see no evidence for 40hb*-37ha or vice versa

!assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 0.90, 2, 2.9, cn}, could be other(?) L3hd1* at 0.93/26.8 {DJW removed} 

!NOTES 3D NOESY: noesy100- 300 141 38






!Asn 38
!MED
assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 38 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 38 and name hn) 1.8 0 3.2
!       {w, 4.04, 8?, 0, amb}

assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 38 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 38 and name hn) 1.8 0 2.4
!       {mw, 3.57, 5, 0}

!38hb2 to 35ha assigned

!amb assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 38 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 38 and name hn) 1.8 0 4.2
!       {vw, 3.22, ?, 0, amb}

assign (segid="sbm1" and resid 36 and name hn) (segid="sbm1" and resid 38 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name hn) (segid="sbm2" and resid 38 and name hn) 1.8 0 3.2
!       {w, 8.53, 6, 0, amb}

!NOTES 3D NOESY: noesy100- 255 121 39
!NOTES 4D CN: N37ha could also be E21ha
!no good evidence for 35ha-38hb1/2 NOE, but assigned 38hb2-35ha
!dont see 41hb*-38ha or vice versa, could be b/c 38ha at carrier frequencey





!Glu 39
!MED
assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
!       {w, 3.58, 2, 0, ncn}

!assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
!       {w, 0.61, 3, 2.9, n, amb}{DJW removed}

assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 3.22, 1, 0}

!amb/sani assign (segid="sbm1" and resid 36 and name hn) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!amb/sani assign (segid="sbm2" and resid 36 and name hn) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 8.58, 6*, 0}       not sure 36hn sees 39hn

!R assign (segid="sbm1" and resid 37 and name hn) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 37 and name hn) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
!       {w, 7.78, 9ovlp/2?, 0} 

!R assign (segid="sbm1" and resid 41 and name hn) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 41 and name hn) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 6.70, 8*, 0} 

!3D NOESY: noesy100-  184 90 39
!4D CN: hb1? Wk signal at 2.41, 30.32 which could ovlp hg2 in 3D
!13C: 39hb*-36ha assigned, dont see 36ha-39hb*





!Leu 40 - MED
!amb/SD? assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!amb/SD? assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 3.58, 3*, amb}, could be 42d-hb1

!assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
!       {w, 0.64, 5}{DJW removed}

!SD? assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 0.39, 5*}

assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {w, 0.57, 8}

assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
!       {w, 3.22, 5&2, ncn}

assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
!       {d', m, 3.19, 9}

!assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 0.77, 9ov/2, ncn}{DJW removed}

!assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
!assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
!       {d<, m, 0.71, 6/11 w/o LP}{DJW removed}

assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 4.20, 9*ov, 0, ncn}

!amb? assign (segid="sbm1" and resid 38 and name hn) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!amb? assign (segid="sbm2" and resid 38 and name hn) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 8.33, 2, 0}, too many choices close by

!SD? assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 3.06, 6*, 1.0, amb}

!R assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {d'', w, 7.16, 6, 5.4}

assign (segid="sbm1" and resid 43 and name he*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 43 and name he*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {d'', w, 7.38, 3, 5.4}

!NOTES 3D NOESY: noesy100- 298 139 33
!Dont see 40hb*-37ha or 37ha-40hb*





!Ser 41d
!MED
assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 4.20, 6*, 0}, not in 4D, but only assignment that makes sense

assign (segid="sbm1" and resid 39 and name hn) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 39 and name hn) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 9.18, 5*, 0} 

!dont see 38ha-41hb*

!NOTES 3D NOESY: noesy100- 394 181 44
!       (nh- 6.70ppm; n= 111.79) hn97  mult peak with 98/99

!Ser 41e (nh- 6.71ppm; n= 112.27) hn98
!NOTES 3D NOESY: noesy100- 393 ~181 43
!       7.41 is dispersive
!NOTES 4D CN: overlaps Ser 41d

!Ser 41f (nh- 6.78ppm; n= 112.75) hn99
!NOTES 3D NOESY: noesy100-  387 ~178 43
!       7.41 is dipsersive
!NOTES 4D CN: Ser41f missing or too weak 





!His 42d
!MED
assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
!       {vw, 5.04, 6*, 0} 

!NOTES 3D NOESY: noesy100- 135 70 27

!His 42e (nh- 9.57ppm; n= 122.25) hn105
!NOTES 3D NOESY: noesy100- 148 75 28

!His 42f (nh- 9.46ppm; n= 121.37) hn100
!NOTES 3D NOESY: noesy100- 157 79 29





!Phe 43d
!MED
assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 43 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 43 and name hn) 1.8 0 4.2
!       {vw, 5.04, 6*, 0} 

!R assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 3.2
!       {w, 0.92, 4}

assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 43 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 43 and name hn) 1.8 0 4.2
!       {vw, 0.72, 6*, 2.9}

assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 3.2
!       {w, 0.64, 7, 5.4}

!NOTES 3D NOESY: noesy100- 242 116 25
!       ha dispersive

!Phe 43e (nh- 8.33ppm; n= 123.78) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26

!Phe 43f (nh- 8.06ppm; n= 123.22) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26





!Leu 44d
!MED
assign (segid="sbm1" and resid 47 and name hd*) (segid="sbm1" and resid 44 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 47 and name hd*) (segid="sbm2" and resid 44 and name hd*) 1.8 0 1.5
!       {m, 0.92, 11, 4.9}

assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 44 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 44 and name hd*) 1.8 0 3.2
!       {w, 1.00, 4, 3.9} 

!RS assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 44 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 44 and name hd*) 1.8 0 3.2
!       {w, 1.77, 4, 3.9} 

!43hn - 44hn assign weak b/c may overlap w/hn[115]

!NOTES 3D NOESY: noesy100- ~254 ~120 39
!       alpha-  4.04 ppm (8) ~279 ovlps N38 an-4[9/31] & M7 an-4[8/70]
!       beta-   1.75 ppm (10) 363 ovlps M7 bn-1[8/83]
!       NN-1 (hn102) 8.50ppm, (9/2), 115 ovlps nn[43]

!Leu 44e (nh- 8.28ppm; n= 115.41) hn12 
!NOTES 3D NOESY: noesy100- ~257 ~122 39
!       NN-1 (hn103) 8.33ppm, (), could ovlp hn12

!Leu 44f (nh- 8.15ppm; n= 115.33) hn11
!NOTES 3D NOESY: noesy100- 268 ~128 39
!       NN-1 (hn123)8.06ppm, (5), 131 nearly ovlps hn11
!NOTES 4D CN: too weak and overlapped




        
!Glu 45
!MED
!amb assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 2.05, 1, 1.0, amb}, V80hb at 2.05 also

!amb assign (segid="sbm1" and resid 42 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 42 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw?, 4.68/59.6, 5/3*, ncn}

!M assign (segid="sbm1" and resid 43 and name hn) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 43 and name hn) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 8.47, 2*, 0}

!amb/SD? assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb/SD? assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 7.22, 1, 2.4, amb}

!amb assign (segid="sbm1" and resid 47 and name hb) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 47 and name hb) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 1.78, 6ov&3, 0, cn}

!NOTES 3D NOESY: noesy100- 338 157 33

!Glu 45e (nh- 7.35ppm; n= 118.63) hn36
!NOTES 3D NOESY: noesy100- 338 157 33
!       NOE to 8.15 verifies that d/f overlap

!Glu 45f (nh- 7.32ppm; n= 118.63) hn37
!NOTES 3D NOESY: noesy100- 340 159 33
!       NN-2 (hn103) 8.3ppm, (), could ovlp nn-1!





!Glu 46d
!Glu 46e 
!Glu 46f 
!MED
assign (segid="sbm1" and resid 44 and name ha) (segid="sbm1" and resid 46 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 44 and name ha) (segid="sbm2" and resid 46 and name hn) 1.8 0 3.2
!       {w, 4.07, 5, 0, cn, amb}

!art/SD? assign (segid="sbm1" and resid 44 and name hn) (segid="sbm1" and resid 46 and name hn) 1.8 0 3.2
!art/SD? assign (segid="sbm2" and resid 44 and name hn) (segid="sbm2" and resid 46 and name hn) 1.8 0 3.2
!       {w, 8.17, 5*, 0, amb}, sees 44f-hn at 8.17 and 44de-hn at 8.28/31

assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 46 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 46 and name hn) 1.8 0 3.2
!       {w, 0.75, 2, 3.4} could be 47hg2* also


!NOTES 3D NOESY: noesy100- 313 ~146 32
!       NN (hn116) 7.82ppm, (8/2), ~140 nearly ovlps hn45
!       beta-N-1 (hn36) 2.22ppm, (10/2), could ovlp beta





!Ile 47
!MED
assign (segid="sbm1" and resid 44 and name ha) (segid="sbm1" and resid 47 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 44 and name ha) (segid="sbm2" and resid 47 and name hd*) 1.8 0 3.2
!       {w, 4.04, 7}

!R assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 47 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 47 and name hd*) 1.8 0 1.5
!       {m, 0.71, 11}

assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 3.2
!       {w, 0.71, ~5}

!R assign (segid="sbm1" and resid 49 and name hn) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 49 and name hn) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 1.5
!       {m, 7.68, 6}

!art/SD? assign (segid="sbm1" and resid 49 and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!art/SD? assign (segid="sbm2" and resid 49 and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
!       {vw, 4.75, 1}

!amb assign (segid="sbm1" and resid 49 and name hg*) (segid="sbm1" and resid 47 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 49 and name hg*) (segid="sbm2" and resid 47 and name hd*) 1.8 0 4.2
!       {vw, 2.06, 2} looks too far

assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 1.5
!       {m?, 3.62, >>10}

assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 3.2
!       {w, 2.13, 7}

!RS assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 3.2
!       {w, 1.92, 5}

!assign (segid="sbm1" and resid 50 and name hg*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!assign (segid="sbm2" and resid 50 and name hg*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
!       {vw, 2.34/33.1, 2}{DJW removed}

!NOTES 3D NOESY: noesy100-302 141 28 (values from HOHAHA-HSQC)
!       hn too weak to observe in 3D or 4D

!Ile 47e? (nh- 7.81ppm) N= 122.25 hn116  very weak peak
!NOTES 4D CN: too weak





!Lys 48 

!nitrogen data too weak

!INTRA

!SEQ

!MED

!LONG

!INTER

!AMB

!NOTES 3D NOESY: noesy100- 217 105 20
!       an-1 and he could overlap
!NOTES 4D CN: too weak





!Glu 49
!MED
assign (segid="sbm1" and resid 47 and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 47 and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, 3.96, 5}

assign (segid="sbm1" and resid 47 and name hg2*) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 47 and name hg2*) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.7
!       {s, 0.75, 12}

!amb assign (segid="sbm1" and resid 47/53 and name hd/g2*) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 47/53 and name hd/g2*) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, ~0.97?, 3, 1.5}

!amb assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 49 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 49 and name hn) 1.8 0 4.2
!       {vw, 7.05, 5*, 0, amb - side peak}

!amb assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, 0.90-7?, 3, 1.5}

!NOTES 3D NOESY: noesy100- 304 ~141 31
!       NN (hn88) 8.5ppm, , ~113 ovlps nn-1
!       NN-2 (hn116) 7.8ppm, (), could ovlp hn59
!NOTES 4D CN: plane overlaps K55, so any NOEs from the CN could be to K55hn





!Gln 50
!MED
!SD? assign (segid="sbm1" and resid 47 and name ha) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 47 and name ha) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
!       {vw, 3.93, 4*}

!amb assign (segid="sbm1" and resid 47 and name hg2*) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 47 and name hg2*) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
!       {vw, 0.75, 9*, amb}

assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 50 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 50 and name ha) 1.8 0 1.5
!       {m, 2.11, 9ov?}

!amb assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
!       {vw, 0.94, 1, 1.5, amb} 53hg1*(0.96) further but closer in CS than 53hg2*(0.90)

!art? assign (segid="sbm1" and resid 48 and name hd*) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 48 and name hd*) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
!       {vw, 1.48, 3*, 1.0, amb}

assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
!       {vw, 7.06, 9*, 0} 

!NOTES 3D NOESY: noesy100- 237 113 22
!NOTES 4D CN: close to D23 in H and N, baseline troulbes at N=11, h=515-525





!Glu 51
!MED
!assign (segid="sbm1" and resid 47 and name hg2*) (segid="sbm1" and resid 51 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 47 and name hg2*) (segid="sbm2" and resid 51 and name hn) 1.8 0 4.2
!       {vw, 0.75, 1, 1.5, amb}{DJW removed}

!amb assign (segid="sbm1" and resid 49 and name hn) (segid="sbm1" and resid 51 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 49 and name hn) (segid="sbm2" and resid 51 and name hn) 1.8 0 3.2
!       {w, 7.71, 6, 0}, 49hn not see 9.15 and off in CS (49hn at 7.74)

assign (segid="sbm1" and resid 53 and name hn) (segid="sbm1" and resid 51 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 53 and name hn) (segid="sbm2" and resid 51 and name hn) 1.8 0 4.2
!       {w, 6.78, 9*, 0}

!assign (segid="sbm1" and resid 54 and name hn) (segid="sbm1" and resid 51 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 54 and name hn) (segid="sbm2" and resid 51 and name hn) 1.8 0 4.2
!       {vw, 8.64, 1, 0, amb}{DJW removed}

assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 51 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 51 and name ha) 1.8 0 3.2
!       {w?, 2.65, 14, 1.0}

!NOTES 3D NOESY: noesy100- 184 90 36
!       NN-2 (hn59) 7.71ppm, (6), 144 ovlps hn[25]H25 nn[27]
!       beta-N-1 (hn88) 1.9ppm, (), could ovlp beta, beta and beta-1 carbons also overlap





!Val 52
!MED
!amb assign (segid="sbm1" and resid 49 and name hb*) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 49 and name hb*) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 1.5
!       {g<, m, 2.06, 13, 3.9} 51hb* probably ovlps and 50hb1 may also

!RS assign (segid="sbm1" and resid 49 and name hb*) (segid="sbm1" and resid 52 and name hg*) 1.8 0 1.5
!RS assign (segid="sbm2" and resid 49 and name hb*) (segid="sbm2" and resid 52 and name hg*) 1.8 0 1.5
!       {g<, m, 1.92, 11, 3.9} 50hb2 may ovlp

!assign (segid="sbm1" and resid 49 and name hg*) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 2.4
!assign (segid="sbm2" and resid 49 and name hg*) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 2.4
!       {g<, mw, 2.20, 8ovlp, 3.9}{DJW removed based on ambiguities}

assign (segid="sbm1" and resid 50 and name hn) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 50 and name hn) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw, 8.55, ~5*, 0, amb}

!assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw?, 2.16, 6, 1.0, cn} viol for wk asbd9

!amb/SD? assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 52 and name hn) 1.8 0 3.2
!amb/SD? assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 52 and name hn) 1.8 0 3.2
!       {w?, 2.03, 8ov, 1.0, cn}

!R assign (segid="sbm1" and resid 54 and name hn) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 54 and name hn) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw, 8.66, 2, 0}

!assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw, 2.65, 7*, 1.0, amb}{DJW removed}

!assign (segid="sbm1" and resid 55 and name hn) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 55 and name hn) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw, 7.76, 8*, 0, amb}

assign (segid="sbm1" and resid 55 and name hb*) (segid="sbm1" and resid 52 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 55 and name hb*) (segid="sbm2" and resid 52 and name ha) 1.8 0 1.5
!       {m, 1.96, 9?, 0}

!amb assign (segid="sbm1" and resid 55 and name hd*) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 55 and name hd*) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw, 1.65, 6ov?, 1.0} A83hb* at ~1.65 and it looks much closer

!amb assign (segid="sbm1" and resid 55 and name hd*) (segid="sbm1" and resid 52 and name hg*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 55 and name hd*) (segid="sbm2" and resid 52 and name hg*) 1.8 0 3.2
!       {g', w, 1.63, 5, 4.4} could be inter?

!NOTES 3D NOESY: noesy100- 365 168 34





!Val 53
!MED
!art? assign (segid="sbm1" and resid 48 and name hb*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 48 and name hb*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
!       {vw#, 1.71, 1, 2.5}

!art? assign (segid="sbm1" and resid 48 and name hd*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 48 and name hd*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
!       {vw, 1.49, 2, 2.5}

assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 53 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 53 and name hn) 1.8 0 2.4
!       {mw, 3.63, 8ov/2, 0, cn} 52ha at 3.63, 50ha at 3.60

assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 3.2
!       {w, 3.62, 7, 1.5}

!art? assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
!       {vw, 1.92, 2, 2.5}

!art? assign (segid="sbm1" and resid 50 and name hg*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 50 and name hg*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
!       {vw, 2.34, 1, 2.5}

assign (segid="sbm1" and resid 51 and name hn) (segid="sbm1" and resid 53 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 51 and name hn) (segid="sbm2" and resid 53 and name hn) 1.8 0 3.2
!       {w, 9.18, 7*, 0}

assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
!       {w, 4.09, 5*, 0, amb}

!R assign (segid="sbm1" and resid 55 and name hn) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 55 and name hn) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
!       {vw, 7.79, 7*, 0}

!amb assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
!       {vw, 2.35, 1, 1.0, cn} 50hg*. 51hg*, 56hb all at 2.35 - 56hb close enough for vw

assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 53 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 53 and name ha) 1.8 0 1.7
!       {m?, 2.34, 4, 0} med relative to others

assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
!       {vw, 1.21, 5*, 1.5, amb}

!assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 53 and name hg1*) 1.8 0 2.4
!assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 53 and name hg1*) 1.8 0 2.4
!       {mw, 2.77/32.9, 7, 2.5}{DJW removed}

!SD? assign (segid="sbm1" and resid 57 and name he*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 57 and name he*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
!       {vw, 2, 1.92, 3.0}

!NOTES 3D NOESY: noesy100- 387 178 32
!       beta-N-1 (hn2.0) 2.0ppm, (10/2),could ovlp beta, ovlps in Carbon as well




!Asp 54
!MED
assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 54 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 54 and name hn) 1.8 0 3.2
!       {w, 3.66, 9ov?, 0, amb} 52ha at 3.63

!assign (segid="sbm1" and resid 51 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 51 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
!       {vw, 9.18, 6*, 0, amb}{DJW removed} 

assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.7
!       {m?, 4.09, 10ovlp?, 0}

assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 3.2
!       {w, 7.06, 4, 0}

assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
!       {w, 3.63, 9ov?, 0, amb}

!SD? assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 54 and name hn) 1.8 0 3.2
!SD? assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 54 and name hn) 1.8 0 3.2
!       {w, 1.24, 4, 0, amb} off in CS shaould be 1.21 for 56hg1*

!R assign (segid="sbm1" and resid 56 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 56 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
!       {vw, 8.06, 9*, 0}

!amb assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
!       {vw?, 2.35, 6ov?, 0, amb} 57hb1 at 2.33

!assign (segid="sbm1" and resid 57 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 57 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
!       {vw, 8.33, 2, 0, amb}{DJW removed}

!amb assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
!       {w?, 2.35, 6ov?, 1.0, amb} 56hb at 2.35

assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 54 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 54 and name ha) 1.8 0 1.5
!       {m, 2.29, 9, 1.0}

!RS assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 54 and name ha) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 54 and name ha) 1.8 0 4.2
!       {w, 1.87, 3, 1.0}

!amb assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
!       {vw, 2.87, 2, 1.0, amb}

!NOTES 3D NOESY: noesy100- 227 108 31
!       V52 alpha-N-2 (hn34) 3.66ppm, (9/2), 293 could ovlp an-4
!       Q50 alpha-N-4 (hn88) 3.66ppm, (9/2), 293 could ovlp an-2
!NOTES 4D CN: close to O1 in D1





!Lys 55
!hn nearly ovlps E49
!MED
assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
!       {w, 4.09, ?, 0, amb}

assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.7
!       {m, 3.66, 9ov, 0}

!assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 55 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 55 and name hn) 1.8 0 4.2
!       {vw, 7.06, 8*, 0, amb}{DWJ removed}

assign (segid="sbm1" and resid 53 and name hn) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name hn) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
!       {w, 6.81, 9*, 0} 

assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 4.2
!       {w, 3.36, 1, 0}

assign (segid="sbm1" and resid 57 and name hn) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 57 and name hn) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
!       {w, 8.31, 2, 0}

!amb assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 55 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 55 and name hn) 1.8 0 4.2
!       {vw, 2.35, >10/4, 1.0, cn}

assign (segid="sbm1" and resid 58 and name hb*) (segid="sbm1" and resid 55 and name ha) 1.8 0 1.1
assign (segid="sbm2" and resid 58 and name hb*) (segid="sbm2" and resid 55 and name ha) 1.8 0 1.1
!       {s?, 2.11, 15?, 0}

!NOTES 3D NOESY: noesy100- 302 141 31
!NOTES 4D CN: plane overlaps E49, so NOEs from 4D CN could be to E49 instead





!Val 56
!MED
assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 56 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 56 and name hn) 1.8 0 3.2
!       {w, 3.6, 4, 0, ncn}

!assign (segid="sbm1" and resid 53 and name hn) (segid="sbm1" and resid 56 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 53 and name hn) (segid="sbm2" and resid 56 and name hn) 1.8 0 4.2
!       {vw, 3.36, 7*, 0, amb}{DJW removed}

assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.7
!       {m?, 3.36, 6, 0, ncn, amb}

assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 1.5
!       {m?, 3.34, 11, 1.5}

assign (segid="sbm1" and resid 54 and name hn) (segid="sbm1" and resid 56 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 54 and name hn) (segid="sbm2" and resid 56 and name hn) 1.8 0 3.2
!       {w, 8.66, 2, 0}

!assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 56 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 56 and name hn) 1.8 0 4.2
!       {vw, 2.65, 2, 0, amb}{DJW removed}

!amb assign (segid="sbm1" and resid 58 and name hn) (segid="sbm1" and resid 56 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 58 and name hn) (segid="sbm2" and resid 56 and name hn) 1.8 0 3.2
!       {w?, 8.27, >10ov, 0, amb} 

assign (segid="sbm1" and resid 59 and name hb) (segid="sbm1" and resid 56 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 59 and name hb) (segid="sbm2" and resid 56 and name ha) 1.8 0 3.2
!       {w, 4.42, 1, 0}

!NOTES 3D NOESY: noesy100- 278 131 27
!       E58 NN+2 (hn39) 8.27ppm, (), could ovlp nn
!       V52 alpha-N-4 (hn34) 3.66ppm, (10/2), ~293, could ovlp ha





!Met 57
!MED
assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 57 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 57 and name hn) 1.8 0 3.2
!       {w, 3.36, 3, 0}

!assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 57 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 57 and name hn) 1.8 0 3.2
!       {w, 0.96, 6, 1.5, amb}

!assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 57 and name he*) 1.8 0 1.5
!assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 57 and name he*) 1.8 0 1.5
!       {m, 0.85, 12, 3.0}{DJW removed}

assign (segid="sbm1" and resid 54 and name ha) (segid="sbm1" and resid 57 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 54 and name ha) (segid="sbm2" and resid 57 and name hn) 1.8 0 3.2
!       {w, 4.28, 3, 0, ncn, amb}

!R assign (segid="sbm1" and resid 55 and name hn) (segid="sbm1" and resid 57 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 55 and name hn) (segid="sbm2" and resid 57 and name hn) 1.8 0 4.2
!       {vw, 7.79, 7*, 0}

assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 57 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 57 and name ha) 1.8 0 2.4
!       {mw?, 1.70, 7?, 1.0}

!RS assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 57 and name ha) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 57 and name ha) 1.8 0 4.2
!       {vw, 1.26, *, 1.0}

!assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 57 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 57 and name hn) 1.8 0 4.2
!       {vw, 0.39, 6*, 2.9, amb} 

assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 57 and name he*) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 57 and name he*) 1.8 0 4.2
!       {vw, 0.36, 6, 4.4} 60hd1* sees only vw 57he*

!60hb1-57ha very weak at d2=4.04

!NOTES 3D NOESY: noesy100- 256 ~121 37
!       E58 NN (hn39) 8.27ppm, (>10/2), ~123 ovlps hn19
!       V56 beta-N-1 (hn80) 2.33ppm, (10/2), ovlps hb2 in H and C




!Glu 58
!MED
assign (segid="sbm1" and resid 54 and name ha) (segid="sbm1" and resid 58 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 54 and name ha) (segid="sbm2" and resid 58 and name hn) 1.8 0 3.2
!       {w, 4.28, 2, 0, ncn, amb}

!amb assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 58 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 58 and name hn) 1.8 0 3.2
!       {w, 2.65, 3, 1.0, amb}

assign (segid="sbm1" and resid 55 and name ha) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 55 and name ha) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
!       {m, 4.15, 9, 0, ncn, amb}

assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 58 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 58 and name hn) 1.8 0 4.2
!       {w, 3.60, 9*, 0}

!amb assign (segid="sbm1" and resid 60 and name hn) (segid="sbm1" and resid 58 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 60 and name hn) (segid="sbm2" and resid 58 and name hn) 1.8 0 3.2
!       {w, 7.76, 6, 0}

assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 58 and name ha) 1.8 0 1.1
assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 58 and name ha) 1.8 0 1.1
!       {s, 2.65, 10, 1.0}

!NOTES 3D NOESY: noesy100- 260 123 33
!NOTES 4D CN
!       M57 NN-1 (hn19) 8.30ppm, (), could ovlp hn39
!       T59 NN (hn18) 8.04ppm, (12), 132 could ovlp nn-2[80]





!Thr 59
!MED
assign (segid="sbm1" and resid 55 and name ha) (segid="sbm1" and resid 59 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 55 and name ha) (segid="sbm2" and resid 59 and name hn) 1.8 0 3.2
!       {w, 4.15, 5, 0, amb}

!amb assign (segid="sbm1" and resid 55 and name hg*) (segid="sbm1" and resid 59 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 55 and name hg*) (segid="sbm2" and resid 59 and name hn) 1.8 0 3.2
!       {w, 1.51, 3, 1.0, amb}   

assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.7
!       {m, 3.60, 8, 0, amb}

!assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
!       {vw?, 0.83, 3, 1.5, amb} 

!assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 3.2
!assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 3.2
!       {w, 3.55, 5, 1.5}

!amb assign (segid="sbm1" and resid 57 and name hn) (segid="sbm1" and resid 59 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 57 and name hn) (segid="sbm2" and resid 59 and name hn) 1.8 0 3.2
!       {w, 8.28, 14? ovlp 58hn, 0, amb}

!art? assign (segid="sbm1" and resid 62 and name hg*) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 62 and name hg*) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 4.2
!       {vw, 2.34, 2, 2.5}

!assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
!       {vw, 2.67, 1, 1.0, amb}

assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 59 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 59 and name ha) 1.8 0 2.4
!       {mw?, 2.11, 7, 1.0e

!assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 3.2
!assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 3.2
!       {w, 2.27, 5, 2.5}

!NOTES 3D NOESY: noesy100- 281 132 37
!       NN-1 (hn39) 8.2ppm, (14), 123 could ovlp nn-2[19]
!       NN-2 (hn19) 8.3ppm, (14/2), could ovlp nn-1[39]



!Leu 60
!MED
assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
!       {vw, 3.60, 9*, 0}

!SD? assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
!       {vw, 2.35, 1, 0, amb}

!assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
!       {vw, 0.83, ~10*/6, 1.5}

!assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 1.5
!assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 1.5
!       {d', m, 0.78, 10, 4.4}{DJW removed}

!R assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
!       {d'', w, 0.78, 5, 4.4}

assign (segid="sbm1" and resid 57 and name ha) (segid="sbm1" and resid 60 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 57 and name ha) (segid="sbm2" and resid 60 and name hn) 1.8 0 2.4
!       {mw, 4.04, 5, 0, cn, amb}

!SD? assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
!       {vw, 1.89, 3, 1.0, amb}

assign (segid="sbm1" and resid 57 and name ha) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 57 and name ha) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
!       {d', w, 4.05, 5, 2.9}

!R assign (segid="sbm1" and resid 58 and name hn) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 58 and name hn) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
!       {vw, 8.31, 1, 0} 

assign (segid="sbm1" and resid 58 and name ha) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 58 and name ha) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
!       {w, 4.04, 4, 0, cn, amb} 

!art? assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
!       {d'', vw, 4.97, 3, 2.9}

!NOTES 3D NOESY: noesy100- 298 140 29
!       D61 NN (hn20) 7.7ppm, (11), ovlps L60 hn[68]





!Asp 61
!MED
assign (segid="sbm1" and resid 57 and name ha) (segid="sbm1" and resid 61 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 57 and name ha) (segid="sbm2" and resid 61 and name hn) 1.8 0 3.2
!       {w, 4.03, 10ovlp?, amb} 58ha at 4.03, 59hb at 3.98

!amb assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {vw, 2.84, 1, amb}

!assign (segid="sbm1" and resid 58 and name hn) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 58 and name hn) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {vw, 8.28, 7*, amb}

assign (segid="sbm1" and resid 58 and name ha) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 58 and name ha) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.7
!       {m?, 4.01, 10?, 0, ncn, amb} 57ha at 4.03, 59hb at 3.98

!assign (segid="sbm1" and resid 58 and name hg*) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 58 and name hg*) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {vw, 2.27, 1, 1.0, amb}

assign (segid="sbm1" and resid 59 and name hn) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 59 and name hn) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {vw, 8.04, 9*, 0}

!amb/SD? assign (segid="sbm1" and resid 59 and name hg2*) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!amb/SD? assign (segid="sbm2" and resid 59 and name hg2*) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {vw, 1.37, 1, 1.5, amb}, 33hg1 may be at 1.37

!assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 61 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 61 and name hn) 1.8 0 3.2
!       {w, 2.11, 7, 1.0, amb}

!amb assign (segid="sbm1" and resid 63/76 and name hn/ring) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 63/77 and name hn/ring) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {vw, 7.25, 9*, 0} off in CS for 63 at 7.21

!NOTES 3D NOESY: noesy100- 304 142 36
!       NN-1 (hn68) 7.81ppm, (25/3), could ovlp D61 hn20
!       NN (hn53) 7.78ppm, (25/3), could ovlp D61 hn20  





!Glu 62
assign (segid="sbm1" and resid 58 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 58 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 3.2
!       {w?, 4.04, ?, 0, amb} ovlps other peak at 3.98

assign (segid="sbm1" and resid 59 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 59 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 2.4
!       {mw, 3.98, 11&5, 0}

!assign (segid="sbm1" and resid 59 and name hg2*) (segid="sbm1" and resid 62 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 59 and name hg2*) (segid="sbm2" and resid 62 and name hn) 1.8 0 4.2
!       {vw, 1.38, 1, 1.5, amb}

assign (segid="sbm1" and resid 60 and name hn) (segid="sbm1" and resid 62 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 60 and name hn) (segid="sbm2" and resid 62 and name hn) 1.8 0 3.2
!       {w?, 7.8, ?, 0}

assign (segid="sbm1" and resid 60 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 60 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 3.2
!       {w, 3.85, 4*, 0, amb}  

assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 62 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 62 and name hn) 1.8 0 4.2
!       {vw, 1.21, 3ovlp?, 1.0, amb} 33hg2 1.21

!SD? assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 62 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 62 and name hn) 1.8 0 4.2
!       {vw, 0.39, 4*, 2.9, amb}



!NOTES 3D NOESY: noesy100- 301 141 32
!       NN-1 (hn20) 7.74ppm, (), ovlps E62 hn53
!       NN-2 (hn68) 7.81ppm, (), ovlps E62  hn53





!Asp 63
!MED
assign (segid="sbm1" and resid 60 and name ha) (segid="sbm1" and resid 63 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 60 and name ha) (segid="sbm2" and resid 63 and name hn) 1.8 0 3.2
!       {w, 3.86, 5, 0, amb} S30hb* and G66ha2 at 3.88

!assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 63 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 63 and name hn) 1.8 0 4.2
!       {vw, 0.07, 3*, 2.9, amb}{DJW removed}

!amb assign (segid="sbm1" and resid 61 and name hn) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.1
!amb assign (segid="sbm2" and resid 61 and name hn) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.1
!       {s?, 7.74, ?, 0}

!amb assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 63 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 63 and name hn) 1.8 0 3.2
!       {w?, 4.12, 12ovlp, amb} G62ha at 4.12 also

!amb assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 63 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 63 and name hn) 1.8 0 4.2
!       {vw?, 3.86-8?, 5, 1.0, amb} S30hb* also at 3.88, 60ha at 3.85

!NOTES 3D NOESY: noesy100- 350 162 34 
!       E62 NN-1 (hn53) 7.79ppm, (14/2), 141 could ovlp nn-2[20]
!       D61 NN-2 (hn20) 7.74ppm, (14/2), 141 could ovlp nn-1[53]





!Gly 64
!MED
!assign (segid="sbm1" and resid 61 and name ha) (segid="sbm1" and resid 64 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 61 and name ha) (segid="sbm2" and resid 64 and name hn) 1.8 0 4.2
!       {vw, 4.39, 5*} 59ha at 4.32 but peak seems to be right on 4.39

!assign (segid="sbm1" and resid 62 and name hn) (segid="sbm1" and resid 64 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 62 and name hn) (segid="sbm2" and resid 64 and name hn) 1.8 0 3.2
!       {w, 7.79, 3}{DJW removed}

assign (segid="sbm1" and resid 62 and name ha) (segid="sbm1" and resid 64 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 62 and name ha) (segid="sbm2" and resid 64 and name hn) 1.8 0 3.2
!       {vw, 4.11, 1} 66ha1 also at 4.12, use 62ha since sees wk 62hn

assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 64 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 64 and name hn) 1.8 0 4.2
!       {vw, 2.57, ~8*, amb}{modified from 62 to 63 beta-N; DJW}

!amb assign (segid="sbm1" and resid 29/65 and name he*/b1) (segid="sbm1" and resid 64 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 29/65 and name he*/b1) (segid="sbm2" and resid 64 and name hn) 1.8 0 4.2
!       {vw, 2.81, 4*, 0, amb}

!R assign (segid="sbm1" and resid 66 and name hn) (segid="sbm1" and resid 64 and name hn) 1.8 0 ?
!R assign (segid="sbm2" and resid 66 and name hn) (segid="sbm2" and resid 64 and name hn) 1.8 0 ?
!       {?, 8.0, ?, 0}

!NOTES 3D NOESY: noesy100- 290 136 49
!       G66 NN+2 (hn4) 8.09ppm, (), could ovlp nn





!Asp 65
!MED
assign (segid="sbm1" and resid 63 and name hn) (segid="sbm1" and resid 65 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 63 and name hn) (segid="sbm2" and resid 65 and name hn) 1.8 0 4.2
!       {vw, 7.2, 4*} 

assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 65 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 65 and name hn) 1.8 0 3.2
!       {w, 5.02, 3}{modified to 64 from 63; DJW} 

assign (segid="sbm1" and resid 63 and name hb*) (segid="sbm1" and resid 65 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 63 and name hb*) (segid="sbm2" and resid 65 and name hn) 1.8 0 4.2
        {amb NOE that overlaps own beta, but it seems to fit; also own beta looks a little funny; DJW}


!NOTES 3D NOESY: noesy100- 274 129 38
!       NN (hn4) 8.09ppm, (24/2), could ovlp hn16 





!Gly 66
!MED
assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
!       {vw, 5.02, 7*, 0}, could be dispersive 67ha at 5.07, 63ha looks too far

assign (segid="sbm1" and resid 64 and name hn) (segid="sbm1" and resid 66 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 64 and name hn) (segid="sbm2" and resid 66 and name hn) 1.8 0 3.2
!       {w, 7.95, 3, 0{DJW removed for now}
 
!NOTES 3D NOESY: noesy100- 274 129 47
!       D65 NN-1 (hn16) 8.09ppm, (), ovlps hn4





!Glu 67
!MED
assign (segid="sbm1" and resid 65 and name hn) (segid="sbm1" and resid 67 and name hn) 1.8 0 3.2 
assign (segid="sbm2" and resid 65 and name hn) (segid="sbm2" and resid 67 and name hn) 1.8 0 3.2
!       {?, 8.09, ?, 0} 66hn also at 8.09

!assign (segid="sbm1" and resid 65 and name ha) (segid="sbm1" and resid 67 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 65 and name ha) (segid="sbm2" and resid 67 and name hn) 1.8 0 3.2
!       {vw, 4.91, 8*ovlp, 0} 65ha at 4.88 and K28ha 4.93, 65ha looks too far

!NOTES 3D NOESY: noesy100- 241 115 33
!       D65 NN-2 (hn16) 8.09ppm, (), could ovlp nn-1





!Cys 68
!MED

!NOTES 3D NOESY: noesy100- 164 82 31
!       X/Y= R20hg1,hg2 not in 4D NOESY, also observed for G66
!NOTES 4D CN
!       K26ha 4 ctrs in 4D 9* in 3D go with 2
!       K28ha 6ctrs in 4D 3 in 3D go with 4





!Asp 69
!MED
!SD? assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
!       {vw, 5.04, 3*, amb}

assign (segid="sbm1" and resid 71 and name hn) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 71 and name hn) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
!       {vw, 7.95, 2*}

assign (segid="sbm1" and resid 72 and name hn) (segid="sbm1" and resid 69 and name hn) 1.8 0 2.8
assign (segid="sbm2" and resid 72 and name hn) (segid="sbm2" and resid 69 and name hn) 1.8 0 2.8
!       {w, 8.36, 4}{DJW removed}

assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
!       {vw, 3.98, 8*, amb}

assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 2.4
!       {mw?, 2.35, ~13/8, ncn} 72hg22 at 2.33 probably contributes

!RS assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 3.2
!       {w, 2.13, 8/6, ncn} 72hb2 at 7.09

assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 69 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 69 and name hn) 1.8 0 3.2
!       {w, 2.49, 4/3, ncn}

!RS assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 69 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 69 and name hn) 1.8 0 3.2
!       {w, 2.34, ~13/5, ncn} 

!NOTES 3D NOESY: noesy100- 233 111 27



!Phe 70  
!MED
assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 70 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 70 and name ha) 1.8 0 3.2
!       {w?, 3.33, ?, 1.0}

assign (segid="sbm1" and resid 73 and name hn) (segid="sbm1" and resid 70 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 73 and name hn) (segid="sbm2" and resid 70 and name ha) 1.8 0 1.7

!RS assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 70 and name ha) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 70 and name ha) 1.8 0 3.2
!       {w?, 3.22, ?, 1.0}

!NOTES 3D NOESY: noesy100- 181 89 32





!Gln 71
!MED
assign (segid="sbm1" and resid 69 and name hn) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 69 and name hn) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2
!       {w, 8.5, 4?, 0} 

assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
!       {vw, 5.34, 7*, 0}

assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2
!       {w, 2.79, 6, 1.0, amb} Z= F14hb2, N37hb1, F76hb2 from 4D - dont like any

assign (segid="sbm1" and resid 73 and name hn) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name hn) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2
!       {w, 8.6, 4?, 0} 

assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 71 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 71 and name ha) 1.8 0 2.4
!       {w?, 1.44, 1*, 1.0}

!RS assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 71 and name ha) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 71 and name ha) 1.8 0 3.2
!       {w?, 1.44, 1*, 1.0}

!NOTES 3D NOESY: noesy100- 288 135 35
!       D69 NN-2 (hn78) 8.58ppm, (4/2), 110 could ovlp nn+2
!       F73 NN+2 (hn72) 8.62ppm, (4/2), 110 could ovlp nn-2





!Glu 72
!close to Q16 in 1H and 15N
!MED
assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
!       {vw, 5.18, 2, 0} 51ha-16hn may contribute

assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
!       {vw, 2.84, ~8*, 1.0, amb} looks too far and may be only 69hb2 at 2.79

assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
!       {vw, 2.79, ~8*, 1.0, amb}{DJW removed}

assign (segid="sbm1" and resid 69 and name hn) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 69 and name hn) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
        {This noe is overlapped, but fits well; DJW}

assign (segid="sbm1" and resid 70 and name ha) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name ha) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
!       {vw, 3.39, 8*, 0, amb}{DJW removed} 

assign (segid="sbm1" and resid 74 and name hn) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2 
assign (segid="sbm2" and resid 74 and name hn) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
!       {w?, 8.0, ?, 0}

!art? assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
!       {vw, 1.48, 5*, 1.0, amb}

!R assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 72 and name ha) 1.8 0 1.1
!R assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 72 and name ha) 1.8 0 1.1
!       {s?, 1.26, 10, 1.5}

!NOTES 3D NOESY: noesy100- 254 121 28
!       M74 NN+2 (hn32) 8.00ppm, () could ovlp nn-1





!Phe 73
!MED
!amb assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 73 and name ha) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 73 and name ha) 1.8 0 3.2
!       {w, 5.15, 4, 0, amb} looks too far

!assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
!       {w, 2.84, 2ov, 1.0, amb}{DJW removed}

assign (segid="sbm1" and resid 70 and name ha) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 70 and name ha) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
!       {w?, 3.39, 6ov?, 0, amb}

!73hb1/2-70ha assigned

!assign (segid="sbm1" and resid 71 and name hn) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 71 and name hn) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {w?, 7.93, 3?, 0, amb}

assign (segid="sbm1" and resid 71 and name ha) (segid="sbm1" and resid 73 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 71 and name ha) (segid="sbm2" and resid 73 and name hn) 1.8 0 2.4
!       {w, 3.55, 1, 0}

!assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 2.13, 6ov, 1.0, amb}{DJW removed}

!R assign (segid="sbm1" and resid 75 and name hn) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 75 and name hn) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 7.86ov, 3, 0}

!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 1.24, 2ov, 1.5, amb} 75hb* looks too far, think its 32hd1* at 1.21 and 27hb2 at 1.26

!amb assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 2.81, 2ov?, 1.0, amb}

assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 73 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 73 and name ha) 1.8 0 3.2
!       {mw?, 3.06, 4, 1.0}

!RS assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 73 and name ha) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 73 and name ha) 1.8 0 4.2
!       {w, 2.81, 5?, 1.0}

!NOTES 3D NOESY: noesy100- 229 110 29
!       Q71 NN-2 (hn28) 7.93ppm, (), could ovlp nn
!NOTES 4D CN: close to O1 in D1 so intensity greatly attenuated





!Met 74
!MED
assign (segid="sbm1" and resid 70 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 70 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
!       {w, 3.39, 3?, 0, amb}

!assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 6.30, 5*, 2.4, amb}{DJW removed}

assign (segid="sbm1" and resid 71 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 71 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.7
!       {mw, 3.55, 7, 0, amb}

assign (segid="sbm1" and resid 72 and name hn) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 72 and name hn) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {w, 8.36, 2, 0} 

assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
!       {w, 4.01, 1, 0}

!assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 2.33, 7*, 1.0, amb}{DJW removed}

assign (segid="sbm1" and resid 76 and name hn) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name hn) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {w?, 7.99, ?, 0, amb}

assign (segid="sbm1" and resid 77 and name hb) (segid="sbm1" and resid 74 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 77 and name hb) (segid="sbm2" and resid 74 and name ha) 1.8 0 2.4
!       {m, 1.73, 7?, 0}, 74hg* also at 1.73, so may be weak

assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 74 and name he*) 1.8 0 1.5
assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 74 and name he*) 1.8 0 1.5
!       {m?, 0.77, 11, 3.0, vwk cfilt 0.79?}

!assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 0.48, 7*ov, 1.5, amb}{DJW removed}

assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
!       {w, 0.48, 7, 3.0}

!NOTES 3D NOESY: noesy100- 282 133 34
!       F76 NN+2 (hn23) 7.99ppm, (), could ovlp M74 hn32





!Ala 75
!MED
assign (segid="sbm1" and resid 71 and name ha) (segid="sbm1" and resid 75 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 71 and name ha) (segid="sbm2" and resid 75 and name hn) 1.8 0 3.2
!       {w, 3.55, 2, 0}

!assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {vw, 2.13, 1ov, 1, amb}{DJW removed}

!assign (segid="sbm1" and resid 71 and name hg*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 71 and name hg*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {vw, 2.30, 1, 1.0, amb}[DJW removed}

assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 75 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 75 and name hn) 1.8 0 2.4
!       {mw?, 4.01, 6, 0, cn}

assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 75 and name hb*) 1.8 0 1.1
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 75 and name hb*) 1.8 0 1.1
!       {s, 3.97, >10, 1.5}

assign (segid="sbm1" and resid 73 and name hn) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hn) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {w, 8.63, 1, 0}

!assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {vw, 6.92, 5*, 2.4, amb}{DJW removed}

assign (segid="sbm1" and resid 77 and name hn) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 77 and name hn) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {w, 8.46, 9*, 0}

!assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {vw, 0.48, 3*, 1.5, amb}{DJW removed}

assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 75 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 75 and name ha) 1.8 0 1.5
!       {m?, 3.95, 6?, 1.0} ovlps with 75ha

!NOTES 3D NOESY: noesy100- 294 138 22
!       M74 NN-1 (hn32) 8.00ppm, (14/2), 133 ovlps nn
!       F76 NN (hn23) 7.99ppm, (14/2), 133 ovlps nn-1





!Phe 76
!MED
assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
!       {w, 4.01, 8ov, 0, amb}

assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
!       {mw?, 4.39, 4?, 0, amb}

!76hb1/2-73ha assigned

!assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
!       {w, 3.68, 4, 0}{DJW removed}

!R assign (segid="sbm1" and resid 78 and name hn) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 78 and name hn) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
!       {w, 8.63, 4, 0}

!amb assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
!       {vw, 3.98, 8ov?, 1.0, amb} could be inter or intra, or not at all

assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 76 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 76 and name ha) 1.8 0 2.4
!       {mw?, 2.20, 5?, 1.0} viol for med asbd9

assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 72 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 72 and name ha) 1.8 0 4.2

!NOTES 3D NOESY: noesy100- 283 133 35
!       ha vw in 3D NOESY and 10 ctrs in 4D go with 5 ctrs





!Val 77
!MED
assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {w, 4.39, 6*, 0, amb}

!assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 6.92, 8*, 2.4, amb}{DJW removed}

assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 4.2
!       {vw, 7.09, 1, 3.9}

assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 7.11, 8*, 2.4, amb}

assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 4.2
!       {vw, 7.02, 2, 3.9}

assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 4.2
!       {w, 7.09, 3, 1.5}

assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 2.4
!       {mw, 3.68, 7, 0}

assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 4.2
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 4.2
!       {vw, 3.66, 3, 1.5}

assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
!       {m, 3.66, 10/7, 1.5}

!assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 1.48, 8*, 1.0, amb}{DJW removed}

!R assign (segid="sbm1" and resid 74 and name he*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 74 and name he*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 1.5
!       {m, 1.56, ~12, 3.0, no cfilt}

!R assign (segid="sbm1" and resid 75 and name hn) (segid="sbm1" and resid 77 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 75 and name hn) (segid="sbm2" and resid 77 and name hn) 1.8 0 3.2
!       {w?, 7.8, 5?, 0}

!assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {w, 4.01, 4, 0, amb}{DJW removed}

!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 3.2
!       {w, 1.24, 7ov?, 1.5, amb} looks like med to 32hd1* from model

!assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 3.98, 4ov, 1.0, amb}{DJW removed}

!R assign (segid="sbm1" and resid 79 and name hn) (segid="sbm1" and resid 77 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 79 and name hn) (segid="sbm2" and resid 77 and name hn) 1.8 0 3.2
!       {w?, 7.8, 5?, 0}

assign (segid="sbm1" and resid 80 and name hb) (segid="sbm1" and resid 77 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 80 and name hb) (segid="sbm2" and resid 77 and name ha) 1.8 0 2.4
!       {mw?, 2.06, 6, 0} 

!NOTES 3D NOESY: noesy100- 244 116 35
!       A75 NN-2 (hn87) 7.8ppm, (5/2), 139 could ovlp nn+2 
!       M79 NN+2 (hn79) 7.8ppm, (5/2), 139 could ovlp nn-2





!Ser 78
!MED
assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
!       {w?, 3.66, 10ov?, 0, amb} 74ha at 3.68 ovlp own ha at 3.66?

!amb assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 78 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 78 and name hn) 1.8 0 4.2
!       {vw, 1.73, 10ov, 1.0, amb} 77hb at 1.73

!amb assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 78 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 78 and name hn) 1.8 0 4.2
!       {vw, 1.48, 2, 1.0, amb} could have inter contribution

assign ((segid="sbm1" and resid 74 and name he*) or (segid="sbm2" and resid 74 and name he*))
                                                (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
assign ((segid="sbm2" and resid 74 and name he*) or (segid="sbm1" and resid 74 and name he*))
                                                (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
!{w, 1.62, 4, amb}
!Distance over 10 structures between: MET 74: HE3/HE2/HE1/ AND SER 78: HN/ intramolecular
!Average=5.61 Angtroms, stand. dev.=0.5718, min= 4.606, max= 6.552
!Distance over 10 structures between: MET 74: HE3/HE2/HE1/ AND SER 78: HN/ intermolecular
!Average=6.763 Angtroms, stand. dev.=0.5707, min= 5.523, max= 7.459

assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 78 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 78 and name hn) 1.8 0 2.4
!       {mw?, 4.01, 12ov, 0} 78hb ovlps, and could be some inter contribution but only w-vw

!amb assign (segid="sbm1" and resid 75 and name hn) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 75 and name hn) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
!       {vw, 7.85, 12ov, 0. amb}

!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
!       {w, 1.24, 4, 1.5, amb} could be some inter but w-vw

assign (segid="sbm1" and resid 76 and name hn) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name hn) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
!       {w, 8.00, 3, 0}

!dont see 81hb-78ha or vice versa

!NOTES 3D NOESY: noesy100- 228 109 32
!       M79 NN (hn79) 7.85ppm, (12), 139 could ovlp nn+2





!Met 79
!MED
assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!       {w?, 4.01, ?, 0, amb} could have inter contirbution

!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!       {w, 1.21, 5, 1.5, amb} could have inter contirbution, looks about same dist either way

assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!       {w, 4.31, 6*, 0}

assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 79 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 79 and name he*) 1.8 0 3.2
!       {w, 4.31, 6, 1.5}

!assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
!       {vw, 3.06, 4*, 1.0, amb}{DJW removed}

!assign (segid="sbm1" and resid 76 and name hd*) (segid="sbm1" and resid 79 and name he*) 1.8 0 3.2
!assign (segid="sbm2" and resid 76 and name hd*) (segid="sbm2" and resid 79 and name he*) 1.8 0 3.2
!       {w, 7.24, 3, 4.4}{DJW removed}

assign (segid="sbm1" and resid 77 and name hn) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hn) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!       {w, 8.44, 5*, 0} 

assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!       {w, 3.41, 2, 0}

!amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
!       {vw, 0.80, 3, 1.5, amb} could be to V77hg1* at 0.78 and/or 52hg2* at 0.83

!assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
!       {vw, 0.50, 4*, 1.5, amb}{DJW removed}

!amb assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
!       {vw, 0.56, 4*, 1.5, amb} CS at 0.56 off from 0.59 for 82hg2*

assign (segid="sbm1" and resid 82 and name hb) (segid="sbm1" and resid 79 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 82 and name hb) (segid="sbm2" and resid 79 and name ha) 1.8 0 4.2
!       {vw, 3.28, 1*, 0, amb} vw, shows only at cl=0.12, and not seen by 79ha at d2=3.95

!amb assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 79 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 79 and name he*) 1.8 0 4.2
!       {vw, 0.57, 2, 3.0} 82hg2* not see 79he*

!amb assign (segid="sbm1" and resid 84? and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 84? and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
!       {vw, 4.72, 5*, 0, amb} CS at 4.72 off from 4.75 for 84ha

!NOTES 3D NOESY: noesy100- 297 139 27
!       V80 NN (hn22) 7.80ppm, (25/2), ~139 could ovlp M79 hn79





!Val 80
!MED
assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 80 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 80 and name hn) 1.8 0 3.2
!       {w, 4.31, 5*ov, 0, amb}

!assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 80 and name hg1*) 1.8 0 4.2
!assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 80 and name hg1*) 1.8 0 4.2
!       {w, 4.33, 2, 1.5}{DJW removed}

assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 80 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 80 and name hn) 1.8 0 3.2
!       {w?, 3.44, ov80ha?, 0, amb}

!amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
!       {vw, 0.77, 3/2, 1.5} 3hd2* could contribute

assign (segid="sbm1" and resid 78 and name hn) (segid="sbm1" and resid 80 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 78 and name hn) (segid="sbm2" and resid 80 and name hn) 1.8 0 3.2
!       {w, 8.66, 4*, 0}

assign (segid="sbm1" and resid 78 and name ha) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
!       {w, 3.66, 3*, 0, amb}

!amb assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
!       {vw, 0.59, 5, 1.5}

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 80 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 80 and name ha) 1.8 0 1.5
!       {m?, 1.59, 5?, 1.5, amb}

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 4.2
!       {w, 4, 1.56, 3.0}

!NOTES 3D NOESY: noesy100- 298 139 36
!       M79 NN-1 (hn79) ppm, (22/2), ~139 ovlps V80 hn22
!       T81 NN+2 (hn) ppm, (), could ovlp hn22
!NOTES 4D CN: M79 an-1 could also be R20, F88





!Thr 81
!MED
assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 3.2
!       {w?, 3.41, 6ov, 0, amb} 77ha at 3.44

assign (segid="sbm1" and resid 78 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 2.4
!       {mw?, 3.66, 6ov, 0, amb} syha at 3.66

!amb assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 81 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 81 and name hn) 1.8 0 3.2
!       {w?, 3.98, 5ov, 0, amb}

!dont see 78ha-81hb or vice versa

!amb assign (segid="sbm1" and resid 79 and name hn) (segid="sbm1" and resid 81 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 79 and name hn) (segid="sbm2" and resid 81 and name hn) 1.8 0 3.2
!       {w?, 7.8, 10?, 0, amb}

!assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 2.4
!assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 2.4
!       {mw?, 3.93, 5ov, 0, amb}{DJW removed}

!R assign (segid="sbm1" and resid 83 and name hn) (segid="sbm1" and resid 81 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 83 and name hn) (segid="sbm2" and resid 81 and name hn) 1.8 0 4.2
!       {vw, 7.25, 2*, 0}

!NOTES 3D NOESY: noesy100- ~270 ~127 38 
!       V80 NN-1 (hn22) 7.80ppm, (10/3), ~139 could ovlp nn and nn-2
!       T82 NN (hn111) 7.87ppm, (10/3), ~139 could ovlp nn-1/-2
!       M79 NN-2 (hn79) 7.83ppm, (10/3), ~139 could ovlp nn and nn-1
!NOTES 4D CN
!       V80 aN-1 (hn22) and V77 aN-4 (hn29) 3.4ppm, ovlp @ C=67.23; could also be I11 or V53
!       S78an-3 could also be S41ha,hb or I47hb





!Thr 82
!MED
assign (segid="sbm1" and resid 78 and name ha) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w?, 3.66, 9*, amb}

!amb assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w, 3.96, 9*ov, amb}

assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w, 3.93, 9*ov, amb}

!amb/art? assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 4.2
!       {vw, 1.85, 1*}

!art? assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 4.2
!       {vw, 2.34, 2}

assign (segid="sbm1" and resid 80 and name hn) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name hn) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w?, 7.80, ?, amb}

assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
!       {w?, 3.39, 4*, amb}

!assign (segid="sbm1" and resid 80 and name hb) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 80 and name hb) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
!       {vw, 2.05, 6*, amb}{DJW removed}

!assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
!       {vw, 1.61, 5*, amb}

!R assign (segid="sbm1" and resid 84 and name hn) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 84 and name hn) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
!       {vw, 7.52, 4*}

!NOTES 3D NOESY: noesy100- 293 137 45
!       there was some uncertainty about the assignment of ha and hb however a unique
!               noe was observed for A83 to 3.79,68.38 consistent with the current 
!               assignment of the ha and hb for T82
!       M79 aN-3 (hn79) 3.96ppm, vw(9), ~282 could ovlp an-4; strgr at 8.6ppm 
!       S78 aN-4 (hn49) 3.96ppm, vw(9), ~282 could ovlp an-3; strgr at 8.6ppm
!vw pk 100ms NOESY looks like two peaks 7.88/7.86




!Ala 83
!MED
assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 83 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 83 and name hn) 1.8 0 3.2
!       {w?, 3.93, 9*}

!assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
!       {vw, 1.92, 9*, amb}{DJW removed}

!assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
!assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
!       {w, 1.92, 3}{DJW removed}

assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 83 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 83 and name hn) 1.8 0 2.4
!       {mw?, 3.39, 6ov}

!R assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 83 and name hb*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 83 and name hb*) 1.8 0 1.5
!       {m, 3.34, 9ov?}

assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 4.2
assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 4.2
!       {w, 1.07, 3}

!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
!       {vw?, 0.94, 6} 53hg1* at 0.96 also ?

assign (segid="sbm1" and resid 81 and name hn) (segid="sbm1" and resid 83 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 81 and name hn) (segid="sbm2" and resid 83 and name hn) 1.8 0 3.2
!       {w, 8.17, 5*}

assign (segid="sbm1" and resid 81 and name ha) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 81 and name ha) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
!       {w, 3.68, 1, amb}

!NOTES 3D NOESY: noesy100- 347 160 29
!       ha dispersive in 3D NOESY; hb 17 ctrs in both expts so 9 ctrs used for ha





!Cys 84 - MED
!amb/art? assign (segid="sbm1" and resid 45/46 and name hb*/g*) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 45/46 and name hb*/g*) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
!       {vw, 2.24, 5*}

!amb assign (segid="sbm1" and resid 44/81 and name hn) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 44/81 and name hn) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
!       {vw, 8.14, 3*, amb}

assign (segid="sbm1" and resid 81 and name ha) (segid="sbm1" and resid 84 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 81 and name ha) (segid="sbm2" and resid 84 and name hn) 1.8 0 3.2
!       {w, 3.68, 5*, amb}

assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 84 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 84 and name hn) 1.8 0 3.2
!       {w, 3.39, 5*, amb}

!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
!       {vw, 0.94, 7*} 53hg1 at 0.96

assign (segid="sbm1" and resid 82 and name hn) (segid="sbm1" and resid 84 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 82 and name hn) (segid="sbm2" and resid 84 and name hn) 1.8 0 3.2
!       {w, 7.87, 6*}

!NOTES 3D NOESY: noesy100- 325 151 37





!His 85?  
!MED
!assign (segid="sbm1" and resid 83 and name ha) (segid="sbm1" and resid 85 and name hn) 1.8 0 4.2 
!assign (segid="sbm2" and resid 83 and name ha) (segid="sbm2" and resid 85 and name hn) 1.8 0 4.2 
!       alpha-N-2 (hn69) 4.42ppm, (3), ~265, dispersive in 100 and 200 ms

!(nh- 8.35ppm) hn119
!       seems to be multiple 8.35, 8.34, 8.33
!       nn region differs a little between 100 and 200 ms
!
!noesy100- ~254 ~121 48
!alpha?-  3.68 ppm () ~292 ovlps has[3], could be 3.8 instead 
!beta1-   2.16 ppm () 348 ovlps peak from G22(hn3)
!beta2-   1.89 ppm () 358 ovlps peak from G22





!Glu 86?
!MED
!assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 86 and name hn)
!assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 86 and name hn)
!       ??alpha-N-2 (hn110) 4.7ppm, (), dispersive peak in 200ms nothing in 100ms 

!(nh- 8.01ppm) hn107 dispersive amide in 100ms close to E91 in 1H and 15N
!noesy100- 281 ~132 20
!alpha-  4.36 ppm () missing in NOESY, present in TOCSY
!beta1-  2.22 ppm vw(8) 346 close to negative peak
!beta2-  1.86 ppm (4) 359
!gamma1-  2.57 ppm vw(9) 340
!gamma2-  2.38 ppm vw(6) 333 close to negative peak






!Phe 87
!MED
!assign (segid="sbm1" and resid 85 and name ha) (segid="sbm1" and resid 87 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 85 and name ha) (segid="sbm2" and resid 87 and name hn) 1.8 0 4.2
!       alpha-N-2 (hn119) 3.68ppm, vw(6), ~292

!(nh- 8.61ppm) hn122
!noesy100- 229 ~109 25 
!alpha-  3.96 ppm (4) 282
!beta1-  2.00 ppm (5) 354
!beta2-  1.86 ppm (5) 359 could ovpl b2n-1
!??in tocsy- 1.56 ppm (3)
!





!Phe 88

!MED

!NOTES 3D NOESY: noesy100- 329 ~153 40
!       E89 NN (hn60) 7.57ppm, (~6), ~149 ovlps F88 hn5





!Glu 89
!MED
!assign (segid="sbm1" and resid 87 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 87 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
!       {vw, 2.43, 7*, amb}{DJW removed}

assign (segid="sbm1" and resid 87 and name hd*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 87 and name hd*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
!       {vw, 6.13, 5*}

!amb assign (segid="sbm1" and resid 91 and name hg*) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 91 and name hg*) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
!       {w?, 2.16, 12ov?}

!NOTES 3D NOESY: noesy100-320 149 31  
 




!His 90 
!MED
!amb assign (segid="sbm1" and resid 88 and name hn) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 88 and name hn) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
!       {vw, 7.44, 3*, 0, amb}  88hn not see 90hn

assign (segid="sbm1" and resid 88 and name hd*) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 88 and name hd*) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
!       {vw, 7.33, 2*, amb}

!NOTES 3D NOESY: noesy100- 274 129 32
!       ha dispersive in 3D, stronger in 4D E91 NN (hn90) ppm, (17/2), ~129 could ovlp H90 hn114





!Glu 91
!MED
!amb assign (segid="sbm1" and resid 89 and name hn) (segid="sbm1" and resid 91 and name hn)  1.8 0 4.2
!amb assign (segid="sbm2" and resid 89 and name hn) (segid="sbm2" and resid 91 and name hn)  1.8 0 4.2
!       {vw, 7.60, 2*, amb}

!NOTES 3D NOESY
!       noesy100- 273 129 20
!       H90 NN-1 (hn114) 8.0ppm, (), could ovlp E91 hn90
!NOTES 4D CN
!       H90ha 13 ctrs in 4D close to H2O in 3D go with 6 ctrs

!Note 1:  number in parentheses are number of contours seen at lvl=0.02 of NOESY-HMQC
!         for weak peaks and at lvl=0.1 for others
!         Nilges et al. Biopolymers 29, 813-822, (1990).

!note 2:  Naming- upfield = >  , downfield = <
!               previous naming was downfield "1" and upfield "2"
!         Two beta protons are named downfield beta proton, hb1, 
!           and upfield beta proton, hb2; if degenerate, then hb*.
!         For CH3 protons the protons hb11,hb12,hb13 and hb21,hb22,hb23.
!           If degenerate, use hb1* for the downfield and hb2* for the upfield.            
!         Gamma, delta, epsilon, and eta, protons were treated in a similar manner.

 
!note 3a: Pseudo-corrections - NOT USED as of noe10.tbl, swith to sum averaging - ACD 971126
!          (a) CH3 groups add 1.0 A to the upper limit
!          (b) CH2 group with degenerate protons add 1.0 A to the upper limit
!          (c) degenerate CH3 groups for V, L add 1.7 A to the upper limit
!          (d) aromatics add 2.3 A to the upper limit


!Conditions for 3D 100 ms NOESY-HSQC
!contour level = 0.1
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contour)       = 1.8 0 0.9 (0 to 2.7 angstroms)
!strong noe (>10 contour)       = 1.8 0 1.1 (0 to 2.9 angstroms for hn)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.7 (0 to 3.5 angstroms for hns)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)

!residue (nh- ppm) arbitrary assignment

!        (destination residue) (origin residue)
!assign (segid="sbm1" and resid  and name hn) (segid="sbm1" and resid  and name hn) 
!       {s-m-w, dest'n ppm, # contours,correction}
!order:
!       intraresidue
!       sequentials
!       medium range
!       long range ordered by dest'n ppm value   
!       notes about questions


!Definitions of codes for commenting out NOEs
! !I!: all intraresidue NOEs commented out
! !viol!: comment out b/c violation in xplor run(s)
! !R!: redundant; weaker of two removed, if equal # levels first appearing removed
! !amb!: ambiguous and may not necessarily be resolved from any NOESY spectra


!*******************************************************************************************
!**** DATA FROM 3D 13C-EDITED AND 4D 13C,13C-EDITED NOESY SPECTRA **************************
!*******************************************************************************************
!All parameters not mentioned here are same for the 13C-edited NOESY
!
!Conditions for 3D 13C-edited NOESY-HSQC
!contour level = 0.2
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contours)      = 1.8 0 0.9 (0 to 2.7 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!*******************************************************************************************







!Ser 1a
!(nh-10.23; n= 121.93 ppm) hn104 no sidechain peaks in 3D TOCSY

!LONG

!NOTES 3D NOESY: noesy100-92 51 28
!       NOE, hn[], D2(pt), ovlp
!       NN,98, could ovlp nn+2
!       N+2 (hn70/hn71), 98, could ovlp nn
!       N+3 (hn55), 129
!       N+4 (hn26), 112

!Ser 1b (nh-9.95ppm; n= 120.73) hn108
!NOTES 3D NOESY: noesy100-115 61 30
!       no sidechain peaks in 3D TOCSY
!       sc NOEs at 4.33, 2.27, 1.84, 1.73
!       NN,  98, could ovlp nn+2
!       N+2 (hn70/hn71) 98
!       N+3 (hn55) 128
!       N+4 (hn26) 112
!NOTES 4D CN: signals stronger in 4D than 3D as exected in range of H2O





!Glu 2

!LONG

!NOTES 3D NOESY
!       (nh- 8.93ppm; n= 120.7) hn62
!       noesy100- 202 98 30
!       NN (hn70), 8.94, could ovlp hn62
!       NN+2 (hn55) 129
!       NN+3 (hn24/hn26?), 113
!NOTES 4D CN: Y= S1 or F43





!Leu 3a
!LONG






!Glu 4a
!LONG





!Lys 5a





!Ala 6a





!Met 7
!LONG

assign (segid="sbm1" and resid 70 and name he*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 70 and name he*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
!       {w, 6.95, 4, 3.9, no cfilt}



!Val 8a
!LONG






!Ala 9





!Leu 10a

!LONG
!amb/art? assign (segid="sbm1" and resid 70 and name he*) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 70 and name he*) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
!       {vw, 6.95, 4*} 70he* 6.95 but seems far based on model, 73hd* at 6.90

assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 4.2
!       {d'', w, 5, 7.09, 5.3}  amb b/c peak maxes at L3hd<, could be to F14hd* same CS

!SD? assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
!       {vw, 7.11, 9*, 0, amb}, could be 14he*, 70hz

assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 10 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 10 and name hd*) 1.8 0 4.2
!       {d'', w, 7, 7.09, 2.9} amb b/c peak maxes at L3hd<

!R assign (segid="sbm1" and resid 74 and name he*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 74 and name he*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 1.5
!       {d'', m, 1.56, >12, 4.4, wk cfilt} could be intermolecular contribution

!amb assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!       {d'', w, 3, 1.49, 3.9}  vios w/ sani

!amb/RS assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!amb/RS assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!       {d'', w, 3, 1.92, 3.9}

assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 2.4
assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 2.4
!       {d>, m, 0.71, 9, 4.4}   amb b/c peak maxes at L3hd<
!for test14 strucs, intramolecular was 6.6A and intermolecular was 9.2A when restraint was set for either

assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
! {d>, w, 0.43??, 6} amb b/c peak maxes at L3hd< and 10hd to 77 could be intra or intermolecular
 !Distance over 10 structures between:
 !  VAL 77: HG23/HG22/HG21/ AND LEU 10: HD23/HD22/HD21/HD13/HD12/HD11/ intra
 !Average=7.624 Angtroms, stand. dev.=0.3483, min= 6.94, max= 8.033
 !Distance over 10 structures between:
 !  VAL 77: HG23/HG22/HG21/ AND LEU 10: HD23/HD22/HD21/HD13/HD12/HD11/ inter
 !Average=11.62 Angtroms, stand. dev.=0.6026, min= 10.68, max= 12.63
 !Distance over 10 structures between:
 !  VAL 77: HG23/HG22/HG21/  AND  LEU 3: HD23/HD22/HD21/HD13/HD12/HD11/ inter (assigned already)
 !Average=6.681 Angtroms, stand. dev.=0.7836, min= 5.27, max= 8.108


!NOTES 3D NOESY: noesy100- 257 122 32
!       Leu 10a (nh- 8.29ppm; n= 119.76) hn52; strgr of the pair in the HSQC
!       Leu 10b (nh- 8.26ppm; n= 119.60) hn48





!Ile 11a
!LONG

!NOTES 3D NOESY: noesy100- 246 117 29
!       Ile 11a (nh- 8.44ppm; n= 121.21) hn65 close to hn67 (V13), but wkr than hn67
!       Ile 11b (nh- 8.39ppm; n= 121.21) hn65a, wkr than hn65
!       NN (hn) 8.1ppm, (), could be ovlpd
!       NN-1 (hn) 8.2ppm, (), could be ovlpd

!NOTES 4D CN: too weak





!Asp 12
!LONG
!amb assign (segid="sbm1" and resid 70 and name he*) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 70 and name he*) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 6.95, 9*, 2.4}

!NOTES 3D NOESY: noesy100- 269 127 30
!       Illhb could also be K26hb*
!        (nh- 8.15ppm; n= 120.73) hn64; in NOESY seems to have vw mult peak





!Val 13
!LONG
!amb assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 4.2
!       {vw, 3.62, 2}   amb 971118

assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 13 and name hg*) 1.8 0 1.5
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 13 and name hg*) 1.8 0 1.5
!       {m, 0.57, 9}

!R assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
!       {w, 0.36, 5}

!SD? assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 13 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 13 and name hn) 1.8 0 4.2
!       {vw, 7.11, 6*, amb}

assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 4.2
!       {w, 7.02, 5}

!NOTES 3D NOESY
!       (nh- 8.41ppm) hn67
!       noesy100- 248 118 29
!       F14 NN (hn50) 8.4ppm, could ovlp w/hn[67]- assumed f14hn-acd
!       I11 NN-2 (hn65) 8.4ppm, could ovlp w/hn[67]
!NOTES HNH (clvl=0.1): 119.68 (7) F14 and 120.73 D12





!Phe 14a
!Phe 14b
!LONG
!amb/art assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
!       {vw, 5.34-7, 2-4*, 0, amb}

!amb assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 14 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 14 and name hd*) 1.8 0 4.2
!       {vw, 5.40, 2, 2.4, amb, 2D}

assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 14 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 14 and name hd*) 1.8 0 3.2
!       {w, 0.64, 5, 5.3, 4D}

assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
!       {vw, 0.39, 7*, amb}

assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 14 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 14 and name ha) 1.8 0 3.2
!       {w, 0.41, 6}, 35hd2* sees wk (4lvls) to 14ha

!R/amb assign (segid="sbm1" and resid ? and name hd*) (segid="sbm1" and resid 14 and name ha) 1.8 0 3.2
!R/amb assign (segid="sbm2" and resid ? and name hd*) (segid="sbm2" and resid 14 and name ha) 1.8 0 3.2
!       {w, 0.59, 3, 1}, could be to 27hd** or to 35hd1*, both are already assigned

assign (segid="sbm1" and resid 70 and name hb*) (segid="sbm1" and resid 14 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name hb*) (segid="sbm2" and resid 14 and name hd*) 1.8 0 4.2
!       {vw, 2.61, 2, 3.4, amb, 2D}

assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm1" and resid 14 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm2" and resid 14 and name hd*) 1.8 0 3.2
!       {w, 6.33, 6, 4.8, 2D}

!amb assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
!       {vw, 6.92, 9*, 2.4, amb}        amb 971205

!amb assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
!       {w, 7.11, 5, 0, amb} could be to F73he* and F14he*

!NOTES 3D NOESY: noesy100- ~244 117 31
!       V13 NN-1 ovlps diag
!       D12 NN-2 (hn64) 8.17ppm very weak but seems to be there
!NOTES 4D CN
!       an-4 or G66 4.15 in 3D and 4.17 in 4D, 13C goes w/G66 not an-4 sofrom another cube ?
!       Phe 14a (nh- 8.47ppm; n= 119.76) hn50 strgr of the pair 
!       Phe 14b (nh- 8.43ppm; n= 119.84) hn51





!His 15
!LONG
!amb assign (segid="sbm1" and resid 70 and name he*) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 70 and name he*) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
!       {vw, 6.92, 3*, 2.4, amb}, could be F73 hd* 6.90, 70 seems better from model

!NOTES 3D NOESY: noesy100- 219 106 35
!       bN-1 (hn50) 3.14ppm, (4/2), ovlps beta2
!       NN-2 (hn67) 8.4ppm, could ovlp NN-1 
!       (nh- 8.74ppm; n= 117.42) hn109 - VERY WEAK SIGNAL FOR 3D AND 4D





!Gln 16
!LONG

!NOTES 3D NOESY: noesy100- 255 120 27
!       F14 NN-2 (hn50) 8.4ppm, (),could ovlp diag
!       (nh- 8.32ppm; n= 122.25) hn75; close in 15n/1H to hn74(E72)





!Tyr 17
!LONG
assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {w, 0.64, 6, 2.9, amb} could be 35hd1, amb 980105-acd
!       27hd*-17hn: Ave=7.26 Angtroms, stand. dev.=0.8448, min= 6.301, max= 9.17        980112
!       35hd*-17hn: Ave=6.497 Angtroms, stand. dev.=0.405, min= 5.439, max= 7.11        980112

assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 17 and name hb*) 1.8 0 2.4
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 17 and name hb*) 1.8 0 2.4
!       {mw?, 0.59, 7/~9, 4.4} peak med in 4D to 17hb*, mw for vios - 980105 acd

!amb/art? assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 1.65, 3*, 1.0, amb} 

assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 17 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 17 and name hn) 1.8 0 3.2
!       {w, 0.42, 4, 2.9, amb}

assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 17 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 17 and name hb*) 1.8 0 3.2
!       {w, 0.41, 3, 3.9}

!NOTES 3D NOESY (nh- 7.37ppm; n= 115.73) hn14
!       noesy100- 336 156 38
!       aN-2 (hn109) 5.15ppm, other signals are present in 4D CN at 5.1 that aren't H15
!NOTES 4D CN
!       aN-1 (hn75) 3.82ppm is only 1 contour
!       not all Y17 peaks optimize at one 15N value
!       Q16hg2 could alos be M79hb1





!Ser 18

!LONG
assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
!       {w, 0.61-4, 6*}

!NOTES 3D NOESY: noesy100- 140 72 29
!       (nh- 9.64ppm; n= 121.37) hn112  vwk peak, may be multiple
!       seems to have mult peaks in NOESY 9.66, 9.63, 9.60
!       aN-4 (hn50) 3.49ppm, could ovlp beta
!NOTES 4D CN - too weak






!Gly 19
!LONG
!amb assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 19 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 19 and name hn) 1.8 0 3.2
!       {w, 0.61, 5*, 3.4, ncn?}, L35hd1* vw peak at 23.80 in 4D, L27hd** @ 0.64 not see pk @ 8.02
!       27hd* makes most sense from model

!NOTES 3D NOESY: noesy100- 280 132 51
!       S18 aN-1 (hn112) 3.9ppm, could ovlp alpha1
!       (nh- 8.02ppm; n= 107.28) hn1, may be multiple





!Arg 20
!LONG
!amb assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 20 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 20 and name hn) 1.8 0 4.2
!       {vw, 2.33, 2, 1.0, amb}, E31hg* sees 7.16; 4D 13C CS suggests E46hg*,E49hg1, or E58hg2

!NOTES 3D NOESY: noesy100- 353 163 33
!       (nh- 7.17ppm; n= 118.63) hn38





!Glu 21
!LONG
!NOTES 3D NOESY: noesy100- ~302 142/143 38
!       G22 NN (hn3) 8.3ppm, could ovlp N37 nn
!       (nh- 7.77ppm; n= 115.81) (hn15) - close N37 (hn13) in 1H and 15N





!Gly 22
!LONG
!NOTES 3D NOESY: noesy100- 252 120 48
!NOTES 4D CN
!       (nh- 8.35ppm; n= 109.13) hn3
!       E21hb1 could also be K55hb1,E91hb1,K5hb*,M57hb2
!       E21hb2 could also be K55hb2,E91hb2,V52hb,V53hb,V80hb
!       E21hg* could also be E46hg*,E49hg2






!Asp 23
!LONG
!NOTES 3D NOESY
!       (nh- 8.61ppm; n= 125.47) hn86
!       noesy100- 229 110 23
!       NN (hn) 8.57ppm, could ovlp hn86 
!NOTES 4D CN: Close to O1 in D1, so signal not so good





!Lys 24
!LONG
!NOTES 3D NOESY: noesy100- 232 111 22
!       NN-1 (hn86) 8.6ppm,could ovlp hn106
!       beta-N-1 (hn86) ovlps hn86 (D23) from 15N plane one up
!NOTES 4D CN: ha only sidechain atom of K24 present





!His 25
!LONG
!amb assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 7.11, 7*, 0} F14&F73he*@7.11, Q16e21@7.11, F70hz@7.12, F88h?@7.13
 
!amb assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 4.01, 2*, 0, amb}

!NOTES 3D NOESY: noesy100- 184 90 35
!       (nh- 9.14ppm; n= 117.50) hn25 close to hn21 (E51) in 1H and 15N
!       K26 (NN) 7.71ppm, could ovlp E21(n-2) from next 15N plane, so use 6 ctrs vs. 9
!       8.57/7.11 are dispersive so intensity may be reduced
!       6.78/7.11 correspond to Q16 he22 and he21, both are present in 200 ms NOESY
!NOTES 4D CN: ha 7 ctrs in 4D 1 in 3D go with 4 ctrs






!Lys 26 - LONG
assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 7.30, 2, 0, amb}  F14hz and 17hd* at 7.30, F76h? at 7.27/7.32, or F88h? at 7.34

assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 7.11, 7*, 2.4, amb} F14he* & F73he* @7.11/130.5, F73hz 7.09, F70hz@7.12 ??

!assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 4.01, 9*, amb}

assign (segid="sbm1" and resid 18 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 18 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {w, 3.50, 3, amb}

assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 26 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 26 and name ha) 1.8 0 1.2
!       {mw?, 5.34, ?ovlps own ha - amb!, 0} 4D sees 69ha at 1 level when 26hb* at 3 levels

!NOTES 3D: noesy100- 309 144 35 
!       H25 (NN-1) 9.17ppm, (9), 90, could also be F70; F70 has 7.11/7.30
!NOTES 4D CN
!       hb could also ovlp I11hb,Ihb
!       hd 5 at H=596, 3 at H=595, split difference and use 4 contours
!       hg1 could ovlp K5,K28,K55
!       hg2 could ovlp K33,K48
!       hd* could ovlp K48hd*
!NOTES 13C NOESY: 23hb1-26ha could also be 69hb2 (commented out above), but probably to 23hb1
!       33ha-26hb* could also be from s18b* or v8(ab)ha; 
!       viol!- now think above is 33ha-36hb, 36hb & K26hb* overlap
!       23hb1-26hg2 could also be intra to 26he2, which may be at 2.72(42.07)





!Leu 27
!LONG
!amb/art assign (segid="sbm1" and resid 13 and name hb) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 13 and name hb) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 2.34, 2, 2.9}

!art? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 3.48, 1, 2.9}

assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
!       {w, 7.30, 4, 0, amb}, could be 17hd* both at 7.30 but 17 looks far, F76h? at 7.27/7.32

assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
!       {w, 7.30/133.7, 5}

assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
!       {w, 4.00, 8, 2.9}, could also be to S30hb*!!

!art? assign (segid="sbm1" and resid 20 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 20 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
!       {vw, 1.86, 4, 1.0, amb}

!art? assign (segid="sbm1" and resid 20 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 20 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 1.78, 3, 3.9}

!R assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 1.5
!       {m, 0.36, 10, 5.8}

!SD? assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 1.63, 3, 3.9}

assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
!       {vw, 5.07, 6*, 0}

assign (segid="sbm1" and resid 68 and name hn) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 68 and name hn) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.7
!       {m, 9.39, 8, 0}

assign (segid="sbm1" and resid 68 and name hn) (segid="sbm1" and resid 27 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 68 and name hn) (segid="sbm2" and resid 27 and name ha) 1.8 0 3.2
!       {w, 9.38, 4, 0}

assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
!       {vw, 5.21, ~8*, 0}

!amb assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
!       {vw, 2.81, 2, 1.0, amb}

assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 2.81, 2, 3.9}

assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.2
!       {w?, 5.37, ~17 ovlp?, 0, amb}  
!       D69ha@5.34/51.6, K26ha@5.37/54.3, 26ha sees w @8.62, 69ha sees vw @8.77 

!amb/art? assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 3.19, 1, 3.9}

!assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 6.88, 3, 5.3{DJW removed 62698}

!amb assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
!       {vw, 7.11, 8*, 2.4, amb}, F14&F73he* @7.11/130.5, F70hz@7.12, F73hz@7.07

!assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 7.09, 2, 5.3}, could be F14hd* also {DJW removed}

!art? assign (segid="sbm1" and resid 77 and name hb) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 77 and name hb) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 1.78, 2, 2.9}

!art? assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 1.00, 1, 4.9}

!NOTES 3D NOESY: noesy100- 223 107 31
!       ha missing in 3D; very weak in 200ms
!NOTES 4D NOESY: too weak, in solvent ridge





!Lys 28
!LONG
assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 28 and name ha) 1.8 0 1.4
assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 28 and name ha) 1.8 0 1.4
!       {m?, 5.07, 8, 0}

!amb assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
!       {w, 2.35, 4ov?, 1.0, cn} dont like it based on model

!NOTES 3D NOESY: noesy100- 179 88 24
!       NN (hn89) 9.15ppm, vw(7), 91, nearly ovlps hn85
!NOTES 4D CN: L27 an >10 in 4D vw in 3D go with 5 ctrs




!Lys 29
!LONG
assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 0.07, 2, 2.9, ncn}

assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 29 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 29 and name ha) 1.8 0 4.2
!       {w, 0.07, 5, 2.9}

!amb assign (segid="sbm1" and resid 65 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 65 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 8.11, 9*, 0}

!amb assign (segid="sbm1" and resid 66 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 66 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 8.11, 9*, 0, recip}

assign (segid="sbm1" and resid 67 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 67 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 8.47, 4*, 0, amb}

assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 29 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 29 and name hn) 1.8 0 3.2
!       {w, 5.07, 3, 0, ncn}

!NOTES 3D NOESY: noesy100- 188 92 21
!       NN-1 (hn) ppm, (), ovlps hn89
!NOTES 4D CN: ha NOEs fairly strong, the rest are weak
!NOTES 13C: K29ha close to S41(e)hb at 3.79(61.90) so could have some ambiguity





!Ser 30
!LONG
assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 0.07, 8*}

!sani assign (segid="sbm1" and resid 64 and name ha*) (segid="sbm1" and resid 30 and name hn) 1.8 0 3.2
!sani assign (segid="sbm2" and resid 64 and name ha*) (segid="sbm2" and resid 30 and name hn) 1.8 0 3.2
!       {w, 3.92, 1disp/8, 1.0, ncn}    not clear in 3D, vio w/ sani

!art? assign (segid="sbm1" and resid 64 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 64 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 7.93, 6*, 0}

!amb assign (segid="sbm1" and resid 65 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 65 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 8.09, 9*, 0}, 33hn@8.05 sees vw at 9.40, 65hn@8.09 sees vw @9.37, 66hn@8.09 not see 9.35
!       vios when sani rest added

!art? assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 5.07, 6*, 0, amb}

!NOTES 3D NOESY: noesy100- 166 83 40 
!NOTES 4D CN: none of the NOEs to K29 are in the 4D





!Glu 31
!LONG
!NOTES 3D NOESY: noesy100- 368 170 25





!Leu 32
!LONG
!amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 1.5
!       {d'', m, 0.64, 3 in LP, 5.8} looks too far and off in C13 CS, 40hd1* close to 32hd2* in 1h/13c CS

assign (segid="sbm1" and resid 60 and name hg) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hg) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {d'', vw, 1.71, 3, 2.9}

assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
!       {vw, 0.39, 2, 2.9, n} 

!R assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 0.36, 3, 5.8}

!R assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
!       {vw, 0.07, 9*, 2.9, n}

assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 1.5
!       {d'', s, 0.08, 10, 5.8}

!SD? assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {d'', vw, 5.04, 1*, 2.9}

!amb assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {d', vw, 2.84, 1, 4.9} pk very low in noise

assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d', mw, 4.4, 7, 2.9}

!R assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 4.4, 6, 2.9}

assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {m/w, 6.88, 8, 5.3}

!SD? assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!SD? assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 6.88, 2, 5.4}

assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {d'', w, 3.05, 3, 3.9}

!RS assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 2.77, 3, 3.9}

assign (segid="sbm1" and resid 76 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 7.31, 5, 5.4} not sure if hd*/he*/hz of 76, hd* looks closest on model

!amb assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {d'', vw, 3.41, 2, 2.9} could be probably 77ha to 40hd1*

!art/SD? assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art/SD? assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d', w, 0.77, 3, 4.4} 

!art? assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 0.77, 7, 4.4} peak does not look real and looks too far on model

!R assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d', w, 0.43, 4, 4.4}

!amb assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 0.43, 6, 4.4} could be 77hg2* to 40hd1* and looks far on model

!art? assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 1.07/23.3, 3, 4.4} not sure looks real, could be based on model

!NOTES 3D NOESY: noesy100- 249 118 27





!Lys 33
!LONG
!amb assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w, 0.64, 4, 3.4, n, amb} could be 35hd so !amb 980106-acd

!SD? assign (segid="sbm1" and resid 60 and name hn) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 60 and name hn) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 7.82, 2, 0, amb}

!amb assign (segid="sbm1" and resid 60 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 60 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 3.85, 3ov, 0, amb}

assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 2.4
!       {mw?, 0.39, 8/5, 2.9, ncn}

!R assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w, 0.07, 3, 2.9, n}

assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 33 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 33 and name ha) 1.8 0 3.2
!       {w, 0.41, 6, 2.9}

!amb assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 4.94, 4*, 0, amb}, peak looks antiphase & thus could be 5.02-7 or 63ha, and 67ha

!amb assign (segid="sbm1" and resid 64 and name hn) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 64 and name hn) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 7.93, 4ov, 0}, Q71hn, and 50he21 also possible, peak looks real

!NOTES 3D NOESY: noesy100- 278 131 31
!       NN-2 (hn84) 7.0ppm, (), could ovlp NN





!Glu 34
!LONG
!art? assign (segid="sbm1" and resid 17 and name he*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 17 and name he*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 6.70, 5*, amb}     !art? - shoulder of autocorrelation and vwk

assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 0.39, 2, n}


!NOTES 3D NOESY: noesy100- 375 173 34





!Leu 35
!LONG
!R assign (segid="sbm1" and resid 13 and name hg1*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 13 and name hg1*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.5
!       {d', m, 1.14, 10, 4.4}

!R assign (segid="sbm1" and resid 13 and name hg1*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 13 and name hg1*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.5
!       {d'', m, 1.14, 10, 4.4}

!SD/art? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
!SD/art? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
!       {d', vw, 3.48, 1, 2.9}

!R assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d''. w, 3.48, 4, 2.9}

assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {vw, 7.30, 2, 2.4} 

assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 2.4
assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 2.4
!       {d', mw, 7.31, 7, 5.3}

!RS assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d'', w, 7.31, 7, 5.3}

assign (segid="sbm1" and resid 17 and name he*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 17 and name he*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {vw?, 6.68, 3, 2.4}     sani vios as wk

assign (segid="sbm1" and resid 17 and name he*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 17 and name he*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
!       {d', vw, 6.74, 3*, 5.4}

!art? assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d', w?, 0.64, ?, 5.8} should be close enough but doesnt show up with LP

assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d'', mw, 0.65, 8, 5.8} mw 980105 acd, peaks not totally convincing

!SD? assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
!       {d'', vw, 7.02, 2, 5.3}

assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d', mw, 7.11, 7, 5.4}

!RS assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d'', w, 6.92, 7, 5.4}

assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
!       {d', w, 7.07, 5, 2.9}

!R assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
!R assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
!       {d'', vw, 7.02, 2, 2.9}

!amb/ridge assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.1
!amb/ridge assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.1
!       {d', s, 0.48, ?, 4.4}

!NOTES 3D NOESY: noesy100- 268 127 28
!NOTES 4D CN
!       L32ha could also be L44, M57, E91 ha's
!       L35ha could also overlap Q50ha, Q71ha
!       L35bn-1 could overlap E49hb1, E72hb1






!Ile 36
!LONG
!art? assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 4.2
!       {vw, 1.07, 3, 2.5}

assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 1.5
!{m, 0.78, 10, 3.0}     52hg1 too far based on distance.inp in test14d strucs

!amb assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 3.2
!       {w?, 0.78, 15/ridge?, 3.0} peak wk in LP matrix

!R assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 1.5
!       {m, 0.36, 9, 4.4}

!RS assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
!       {w, 0.07, 3, 4.4}

!art? assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 4.2
!       {vw, 4.39, 7*, 0, amb/art?}

!RS assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 4.2
!       {vw, 3.05, 3, 2.5}

assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
!       {w, 2.81, 5, 2.5}

assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
!       {w, 3.48, 3.41/67.2, 4ovlp}

!R assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 1.5
!       {m, 1.07/23.3, 9, 3.0}

assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 1.5
!       {m, 0.85, 9, 3.0}

!art? assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
!       {w, 0.85, 3, 3.0} not sure its real

!NOTES 3D NOESY: noesy100- 235 112 29
!NOTES 4D CN: V56hg2 signal doesn't max at H=522





!Asn 37
!LONG
!assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 0.39, 7*, 2.9, amb}{DJW removed}

!SD? assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 3.48/67.2, 5*/2, 0, ncn} 80ha 3.39/67.2, 77ha 3.44/67.2, 8ha 3.52/67.2, 3d sees 3.49

!amb assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, ~1.1, 3, 1.5, amb}

!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 0.90, 2, 1.5, amb} may ovlp L40hd1* at 0.90, makes sense from model

!NOTES 3D NOESY: noesy100- 300 141 38






!Asn 38
!LONG

!NOTES 3D NOESY: noesy100- 255 121 39
!NOTES 4D CN: N37ha could also be E21ha
!no good evidence for 35ha-38hb1/2 NOE, but assigned 38hb2-35ha
!dont see 41hb*-38ha or vice versa, could be b/c 38ha at carrier frequencey





!Glu 39
!LONG

!3D NOESY: noesy100-  184 90 39
!4D CN: hb1? Wk signal at 2.41, 30.32 which could ovlp hg2 in 3D
!13C: 39hb*-36ha assigned, dont see 36ha-39hb*





!Leu 40 - LONG
assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!{d', w, 3.19, 8ovlp, 2.9} could be to 80ha also, but 77ha based on dist.inp for test14d strucs

assign (segid="sbm1" and resid 77 and name hb) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hb) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {d', w, 1.63, 3, 2.9}

assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
!       {d', m, 0.71, 9, 4.4}

!amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
!       {d'', m, 0.71, 11, 4.4}

assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {d', w, 0.48, 6, 4.4}

!amb assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {d'', w, 0.50, 3, 4.4}

!R assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {d', w, 1.07, 6, 4.4}

assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
!       {d', m?, 0.85, 9, 4.4}

!R assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {d'', w, 0.85, 5, 4.4}

assign (segid="sbm1" and resid 80 and name hb) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name hb) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {d', w, 1.99, 3, 2.9}

!NOTES 3D NOESY: noesy100- 298 139 33
!Dont see 40hb*-37ha or 37ha-40hb*





!Ser 41d
!LONG
!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 0.94, 5*, 1.5, amb} could be  53hg1* at 0.96 ?


!NOTES 3D NOESY: noesy100- 394 181 44
!       (nh- 6.70ppm; n= 111.79) hn97  mult peak with 98/99

!Ser 41e (nh- 6.71ppm; n= 112.27) hn98
!NOTES 3D NOESY: noesy100- 393 ~181 43
!       7.41 is dispersive
!NOTES 4D CN: overlaps Ser 41d

!Ser 41f (nh- 6.78ppm; n= 112.75) hn99
!NOTES 3D NOESY: noesy100-  387 ~178 43
!       7.41 is dipsersive
!NOTES 4D CN: Ser41f missing or too weak 





!His 42d

!LONG

!NOTES 3D NOESY: noesy100- 135 70 27

!His 42e (nh- 9.57ppm; n= 122.25) hn105
!NOTES 3D NOESY: noesy100- 148 75 28

!His 42f (nh- 9.46ppm; n= 121.37) hn100
!NOTES 3D NOESY: noesy100- 157 79 29





!Phe 43d
!LONG
!art? assign (segid="sbm1" and resid 57 and name he*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 57 and name he*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 4.2
!       {vw, 1.99, 2, 3.9}

!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 3.2
!       {w, 0.85, 4, 3.9} looks too far

!NOTES 3D NOESY: noesy100- 242 116 25
!       ha dispersive

!Phe 43e (nh- 8.33ppm; n= 123.78) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26

!Phe 43f (nh- 8.06ppm; n= 123.22) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26





!Leu 44d
!LONG
assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 44 and name hd*)  1.8 0 2.4
assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 44 and name hd*)  1.8 0 2.4
! {mw, 0.92, 8} both 53hg1* or V80hg2* for test14d strucs:
!       53-44: Average=5.878 Angtroms, stand. dev.=0.9916, min= 4.34, max= 7.379
!       80-44: Average=5.352 Angtroms, stand. dev.=1.498, min= 3.227, max= 8.7

assign (segid="sbm1" and resid 57 and name he*) (segid="sbm1" and resid 44 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 57 and name he*) (segid="sbm2" and resid 44 and name hd*) 1.8 0 3.2
!       {w, 1.92, 5, 4.9}

assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 44 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 44 and name hd*) 1.8 0 3.2
!       {w, 0.92, 8, 4.4} both 53hg1* or V80hg2* for test14d strucs:
!       53-44: Average=5.878 Angtroms, stand. dev.=0.9916, min= 4.34, max= 7.379
!       80-44: Average=5.352 Angtroms, stand. dev.=1.498, min= 3.227, max= 8.7


!NOTES 3D NOESY: noesy100- ~254 ~120 39
!       alpha-  4.04 ppm (8) ~279 ovlps N38 an-4[9/31] & M7 an-4[8/70]
!       beta-   1.75 ppm (10) 363 ovlps M7 bn-1[8/83]
!       NN-1 (hn102) 8.50ppm, (9/2), 115 ovlps nn[43]

!Leu 44e (nh- 8.28ppm; n= 115.41) hn12 
!NOTES 3D NOESY: noesy100- ~257 ~122 39
!       NN-1 (hn103) 8.33ppm, (), could ovlp hn12

!Leu 44f (nh- 8.15ppm; n= 115.33) hn11
!NOTES 3D NOESY: noesy100- 268 ~128 39
!       NN-1 (hn123)8.06ppm, (5), 131 nearly ovlps hn11
!NOTES 4D CN: too weak and overlapped




        
!Glu 45
!LONG
!art? assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 0.94, 6*, 1.5} 4D 0.90/22.3 = 80hg2*, 53hg2 0.90, 53hg2 0.96 40hd1* 0.93, 3hg1* ~0.91

!amb/art? assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 3.39, 2, 0, amb}, 43hb* at 3.41/3.44, 53hb 3.36

!NOTES 3D NOESY: noesy100- 338 157 33

!Glu 45e (nh- 7.35ppm; n= 118.63) hn36
!NOTES 3D NOESY: noesy100- 338 157 33
!       NOE to 8.15 verifies that d/f overlap

!Glu 45f (nh- 7.32ppm; n= 118.63) hn37
!NOTES 3D NOESY: noesy100- 340 159 33
!       NN-2 (hn103) 8.3ppm, (), could ovlp nn-1!





!Glu 46d
!Glu 46e 
!Glu 46f 

!LONG

!NOTES 3D NOESY: noesy100- 313 ~146 32
!       NN (hn116) 7.82ppm, (8/2), ~140 nearly ovlps hn45
!       beta-N-1 (hn36) 2.22ppm, (10/2), could ovlp beta





!Ile 47
!LONG
assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 3.2
!       {w?, 2.06, 7} w b/c 52hb may contribute

assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 47 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 47 and name hd*) 1.8 0 3.2
!       {w, 2.06, 3}

assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 2.4
assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 2.4
!       {mw?, 0.85, 8}, ran as 53hg1 or 80hg1 for test14b - 53hg1 closer by 2 A

assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 1.1
assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 1.1
!       {s, 0.85, 14}

!amb assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 47 and name hd*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 47 and name hd*) 1.8 0 1.5
!       {m, 0.85, 9/3LP}

assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 47 and name hd*) 1.8 0 2.4
assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 47 and name hd*) 1.8 0 2.4
!       {mw, 0.85, 9ovlp/5LP}

!art? assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 47 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 47 and name hd*) 1.8 0 4.2
!       {vw, 1.85, 1}

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 1.5
!       {m, 1.56, 8}

!amb/art? assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
!       {vw, 4.68, 2}

!NOTES 3D NOESY: noesy100-302 141 28 (values from HOHAHA-HSQC)
!       hn too weak to observe in 3D or 4D

!Ile 47e? (nh- 7.81ppm) N= 122.25 hn116  very weak peak
!NOTES 4D CN: too weak





!Lys 48 

!nitrogen data too weak

!INTRA

!SEQ

!MED

!LONG

!INTER

!AMB

!NOTES 3D NOESY: noesy100- 217 105 20
!       an-1 and he could overlap
!NOTES 4D CN: too weak





!Glu 49
!LONG
!amb assign (segid="sbm1" and resid 83 and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 83 and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 4.2
!       {vw, 4.48, 3?, 0, cn, in 3D ?} not in 3D?

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, 1.58, 9ov/6, 1.5}   w-971120

!NOTES 3D NOESY: noesy100- 304 ~141 31
!       NN (hn88) 8.5ppm, , ~113 ovlps nn-1
!       NN-2 (hn116) 7.8ppm, (), could ovlp hn59
!NOTES 4D CN: plane overlaps K55, so any NOEs from the CN could be to K55hn





!Gln 50

!LONG

!NOTES 3D NOESY: noesy100- 237 113 22
!NOTES 4D CN: close to D23 in H and N, baseline troulbes at N=11, h=515-525





!Glu 51

!LONG

!NOTES 3D NOESY: noesy100- 184 90 36
!       NN-2 (hn59) 7.71ppm, (6), 144 ovlps hn[25]H25 nn[27]
!       beta-N-1 (hn88) 1.9ppm, (), could ovlp beta, beta and beta-1 carbons also overlap





!Val 52
!LONG
!amb/SD? assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!amb/SD? assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw, 3.93, 7*, 0, amb} could be 47ha but 79 looks closer

!amb assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 4.2
!       {g1, vw, 3.90, 2, 2.9}  amb 980105-acd

!amb assign (segid="sbm1" and resid 79 and name he*) (segid="sbm1" and resid 52 and name hg1*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 79 and name he*) (segid="sbm2" and resid 52 and name hg1*) 1.8 0 3.2
!       {g1, w, 1.85, 5, 4.4}, max at other plane and off in 13c CS

assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 4.2
!       {g1, w, 3.38, 5?}

!amb assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 52 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 52 and name hn) 1.8 0 3.2
!       {w, 1.65, 6ov, amb}     amb 980112 b/c off slightly in CS, 83hb at 1.62

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 4.2
!       {g1, w, 1.56, 8?shoulder, 4.4}

!art? assign (segid="sbm1" and resid 84 and name hb*) (segid="sbm1" and resid 52 and name hg1*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 84 and name hb*) (segid="sbm2" and resid 52 and name hg1*) 1.8 0 4.2
!       {g1, vw, 2.70, 3, 3.9}

!AMB

!NOTES 3D NOESY: noesy100- 365 168 34





!Val 53
!LONG
!amb assign (segid="sbm1" and resid 41 and name ha) (segid="sbm1" and resid 53 and name hg1*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 41 and name ha) (segid="sbm2" and resid 53 and name hg1*) 1.8 0 4.2
!       {vw, 3.97, 3 oivlp?, 1.5, amb} looks too far on model
!for test21: Average=9.127 Angtroms, stand. dev.=0.5104, min= 8.286, max= 9.724

!amb assign (segid="sbm1" and resid 44 and name hg) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 44 and name hg) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 3.2
!       {w, 1.56, 5, 1.5}       not sure about 44hg assignment - 980119

!R assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 53 and name hg1*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 53 and name hg1*) 1.8 0 1.5
!       {m, 0.71, 11, 4.4}

!R assign (segid="sbm1" and resid 47 and name hg2*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 47 and name hg2*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 3.2
!       {w, 0.71, 6, 3.0}

assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
!       {vw, 1.78, 2, 2.5}

!SD? assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
!       {vw, 1.00, *, 2.5}

assign (segid="sbm1" and resid 47 and name hd*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 47 and name hd*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 3.2
!       {w, 0.92, 5, 3.0}

!art? assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
!       {vw, 0.50, 2, 3.0}

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
!       {w, 1.65, 3/1, 1.5, cn} 

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 1.1
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 1.1
!       {s, 1.63, 15, 3.0}

!NOTES 3D NOESY: noesy100- 387 178 32
!       beta-N-1 (hn2.0) 2.0ppm, (10/2),could ovlp beta, ovlps in Carbon as well




!Asp 54
!LONG

!NOTES 3D NOESY: noesy100- 227 108 31
!       V52 alpha-N-2 (hn34) 3.66ppm, (9/2), 293 could ovlp an-4
!       Q50 alpha-N-4 (hn88) 3.66ppm, (9/2), 293 could ovlp an-2
!NOTES 4D CN: close to O1 in D1





!Lys 55

!LONG

!NOTES 3D NOESY: noesy100- 302 141 31
!NOTES 4D CN: plane overlaps E49, so NOEs from 4D CN could be to E49 instead





!Val 56
!LONG
!amb assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 4.2
!       {vw, 0.59, 3, 3.0}      amb - not see 56hg2 to 36hd

!art? assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 1.5
!art? assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 1.5
!       {m, 1.21, 7, 2.5}

assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 4.2
!       {vw, 4.33, 5, 1.5}      vw for sani

assign (segid="sbm1" and resid 76 and name he*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 2.5
assign (segid="sbm2" and resid 76 and name he*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 2.5
!       {m, 7.31, 8, 4.4, 76hd,e,z???} add 1A for ambigu 76he closest for test14c structures 980108

assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
!       {w, 3.90, 6} viol with wk for asbd9

assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
!       {w, 2.20, 4}

!R assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
!       {w, 1.84, 6}

!amb/sani assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
!amb/sani assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
!       {w, 2.48, 7, 2.5}

!56hg*-79he* assigened

!amb assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 1.5
!       {m, 3.34, 11, 1.5} 80ha or 53ha - both make sense from model?

assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 56 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 56 and name hn) 1.8 0 4.2
!       {vw, 1.07, 2, 1.5, amb}

!NOTES 3D NOESY: noesy100- 278 131 27
!       E58 NN+2 (hn39) 8.27ppm, (), could ovlp nn
!       V52 alpha-N-4 (hn34) 3.66ppm, (10/2), ~293, could ovlp ha





!Met 57
!LONG
assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
!       {w, 3.49, 6, 1.5}

assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
!       {w, 1.21, 4, 2.5}

!RS assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
!       {w, 1.21, 5, 2.5}

assign (segid="sbm1" and resid 36 and name hb) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name hb) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
!       {w, 1.71, 7, 1.5}

assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 57 and name he*) 1.8 0 2.4
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 57 and name he*) 1.8 0 2.4
!       {mw, 0.50, 9, 3.0}      57he to 36hd onlt 7 lvls

assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 57 and name he*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 57 and name he*) 1.8 0 1.5
!       {m, 0.78, >15 ridge, 3.0}

assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
!       {w, 4.19, 3, 1.5}

!R assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
!       {w?, 0.71, 9, 4.4} 44 sees as weak

assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 57 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 57 and name hn) 1.8 0 4.2
!       {vw, 1.07, 7*, 1.5, amb} 

assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
!       {w, 1.07, 7, 3.0}

!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 57 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 57 and name hn) 1.8 0 4.2
!       {vw?, 0.94, 6, 1.5, amb} 53hg1* at 0.96

!NOTES 3D NOESY: noesy100- 256 ~121 37
!       E58 NN (hn39) 8.27ppm, (>10/2), ~123 ovlps hn19
!       V56 beta-N-1 (hn80) 2.33ppm, (10/2), ovlps hb2 in H and C




!Glu 58

!LONG
!amb assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 58 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 58 and name hn) 1.8 0 4.2
!       {vw, 1.07, 8*, 1.5, amb}

!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 58 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 58 and name hn) 1.8 0 4.2
!       {vw, 0.96, 7*, 1.5, amb} could be 53hg1* at 0.96

!NOTES 3D NOESY: noesy100- 260 123 33
!NOTES 4D CN
!       M57 NN-1 (hn19) 8.30ppm, (), could ovlp hn39
!       T59 NN (hn18) 8.04ppm, (12), 132 could ovlp nn-2[80]





!Thr 59
!LONG
!amb assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 4.2
!       {vw, 2.27, 3, 2.5}

!amb assign (segid="sbm1" and resid 76 and name hz) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 76 and name hz) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
!       {vw, 7.30, 8*, 0, amb}

assign (segid="sbm1" and resid 76 and name hz) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name hz) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 3.2
!       {w, 7.24-31, 6, 1.5}
!       2-3 aromatics in 4D, not sure which 1H of 76 so used hz b/c looks closest on model - 3/28/96

!amb assign (segid="sbm1" and resid 76 and name hd*) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 76 and name hd*) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 3.2
!       {w, 7.24-31, 6, 3.9}

!amb assign (segid="sbm1" and resid 76 and name he*) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 76 and name he*) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 3.2
!       {w, 7.24-31, 6, 3.9}

!NOTES 3D NOESY: noesy100- 281 132 37
!       NN-1 (hn39) 8.2ppm, (14), 123 could ovlp nn-2[19]
!       NN-2 (hn19) 8.3ppm, (14/2), could ovlp nn-1[39]






!Leu 60
!LONG
!DL assign (segid="sbm1" and resid 28 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!DL assign (segid="sbm2" and resid 28 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
!       {d'', vw, 1.49, 3, 3.9}

!R assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
!       {d'', w, 3.76, 5, 2.9}

!amb/art? assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
!       {d'', vw, 2.27, 2, 3.9}

!amb/art? assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
!       {d'', vw, 1.49, 1, 3.9}

!amb/art? assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
!       {d'', vw, 1.07, 1, 3.9}

!amb assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
!       {d', vw, 1.42, 2, 3.9}

!R assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 1.5
!       {d', m, 0.85, 9, 5.8}

!R assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
!       {d', w, 0.85, 3, 5.8}

!R assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 60 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 60 and name hd*) 1.8 0 1.5
!       {d', m, 3.48, 8, 2.9}

assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
!       {d', w, 1.63, 3, 3.9}

!RS assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
!       {d', w, 1.63, 3, 3.9}

assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 1.5
!       {d', m, 0.59, 8, 4.4}

!amb assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 60 and name hd*) 1.8 0 7.1
!amb assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 60 and name hd*) 1.8 0 7.1
!       {d'', vw, 4.26, 2, 2.9} off in CS for 37ha

assign (segid="sbm1" and resid 76 and name hz) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name hz) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
!       {vw, 7.30, 8*, 0, amb} not sure which 1H of 76, used hz b/c looks closest on model - 3/28/96

!NOTES 3D NOESY: noesy100- 298 140 29
!       D61 NN (hn20) 7.7ppm, (11), ovlps L60 hn[68]





!Asp 61
!LONG
!amb assign (segid="sbm1" and resid 33 and name he*) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 33 and name he*) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {vw, 3.05, 5*, 0, amb}, 33he* unassigned for sure (2.9 possible), and Lys he usually about 3.0

!NOTES 3D NOESY: noesy100- 304 142 36
!       NN-1 (hn68) 7.81ppm, (25/3), could ovlp D61 hn20
!       NN (hn53) 7.78ppm, (25/3), could ovlp D61 hn20  





!Glu 62
!LONG

!NOTES 3D NOESY: noesy100- 301 141 32
!       NN-1 (hn20) 7.74ppm, (), ovlps E62 hn53
!       NN-2 (hn68) 7.81ppm, (), ovlps E62  hn53





!Asp 63
!LONG

!NOTES 3D NOESY: noesy100- 350 162 34 
!       E62 NN-1 (hn53) 7.79ppm, (14/2), 141 could ovlp nn-2[20]
!       D61 NN-2 (hn20) 7.74ppm, (14/2), 141 could ovlp nn-1[53]

 
assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 63 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 63 and name ha) 1.8 0 3.2



!Gly 64
!LONG
!assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 64 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 64 and name hn) 1.8 0 4.2
!       {vw, 2.30, 7*, 1.0, amb} 58hg2 2.27 but looks too far {DJW removed}

!amb assign (segid="sbm1" and resid 30 and name hn) (segid="sbm1" and resid 64 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 30 and name hn) (segid="sbm2" and resid 64 and name hn) 1.8 0 4.2
!       {vw, 9.36, 3*, 0}
!NOTES 3D NOESY: noesy100- 290 136 49
!       G66 NN+2 (hn4) 8.09ppm, (), could ovlp nn





!Asp 65
!LONG

!NOTES 3D NOESY: noesy100- 274 129 38
!       NN (hn4) 8.09ppm, (24/2), could ovlp hn16 





!Gly 66

!LONG
!R assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
!       {vw?, 9.10, 3*}

assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
!       {w, 2.30, 2, amb{DJW removed}

assign (segid="sbm1" and resid 29 and name he*) (segid="sbm1" and resid 66 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name he*) (segid="sbm2" and resid 66 and name ha) 1.8 0 4.2

!assign (segid="sbm1" and resid 29 and name hg*) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 29 and name hg*) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
!       {vw, 1.78, 2, amb}{DJW removed}

assign (segid="sbm1" and resid 29 and name he*) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name he*) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
!       {vw, 1.54, 2, amb} not sure on CS assignment for 29hd1

!NOTES 3D NOESY: noesy100- 274 129 47
!       D65 NN-1 (hn16) 8.09ppm, (), ovlps hn4





!Glu 67
!LONG
assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
!       {vw, 4.91, 8*ov, 0, amb}, could be 65ha at 4.88

assign (segid="sbm1" and resid 28 and name hg*) (segid="sbm1" and resid 67 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 28 and name hg*) (segid="sbm2" and resid 67 and name ha) 1.8 0 1.7

!amb assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
!       {vw, 2.38, 8ov 67hg, 1.0}

assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
!       {vw, 9.10, ~5*, 0, amb}

!amb assign (segid="sbm1" and resid 28/29 and name hd?) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 28/29 and name hd?) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
!       {vw, 1.51, 1, 0, amb}

!amb assign (segid="sbm1" and resid 29 and name he*) (segid="sbm1" and resid 67 and name hn) 1.8 0 5.2 
!amb assign (segid="sbm2" and resid 29 and name he*) (segid="sbm2" and resid 67 and name hn) 1.8 0 5.2 
!       {vw, 2.81, 2, 1.0, amb}, 29he* or 65hb1, 65hb1 looks too far

!NOTES 3D NOESY: noesy100- 241 115 33
!       D65 NN-2 (hn16) 8.09ppm, (), could ovlp nn-1





!Cys 68
!LONG
assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
!       {vw, 5.37, 2/*, 0, ncn}

assign (segid="sbm1" and resid 26 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 26 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
!       {vw, 1.73, 8ov, 1.0, amb} looks far for 26hb*, but too strong for 28hb2 alone or 28hd*

assign (segid="sbm1" and resid 27 and name hn) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 27 and name hn) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.7
!       {m, 8.71, 9, 0}

assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 3.2
!       {w, 1.51, 6, 1.0, n} 26hd*, 26hg1, 27hb1, and 32hg all @ 1.51, 27hb1 looks closest

!RS assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
!       {vw, 1.26, ~8*, 1.0, amb}

assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
!       {vw, 0.64, ~9*, 3.4, amb}

assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
!       {vw, 9.26, 3, 0, amb}

assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 68 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 68 and name hn) 1.8 0 3.2
!       {w, 4.91, 4, 0, ncn}

assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 3.2
!       {w, 2.35, 5ov?, 1.0, amb} 67hg1 at 2.38?

!RS assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 3.2
!       {w, 1.73, 8ov?, 1.0, amb} could also be 28hd* and 26hb* but they look too far

assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
!       {vw, 9.11, 1, 0, amb}

!NOTES 3D NOESY: noesy100- 164 82 31
!       X/Y= R20hg1,hg2 not in 4D NOESY, also observed for G66
!NOTES 4D CN
!       K26ha 4 ctrs in 4D 9* in 3D go with 2
!       K28ha 6ctrs in 4D 3 in 3D go with 4





!Asp 69
!LONG
assign (segid="sbm1" and resid 26 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 26 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
!       {vw, 1.73, 4*, 1.0, amb}

!amb assign (segid="sbm1" and resid 27/26 and name hb2/g2) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 27/26 and name hb2/g2) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
!       {vw, 1.26, 4*, 0, amb}

!NOTES 3D NOESY: noesy100- 233 111 27





!Phe 70 - LONG
assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
!       {w, 7.11, 2} lots possibilities at 7.11

assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 70 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 70 and name ha) 1.8 0 2.4

assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
!       {w, 7.30, 8*, amb}could be 71he21 at 7.32 but dont see he22 at 6.70
!       amb/anis 980106-acd b/c of large vio for 70 N-HN anis
!NOTES 3D NOESY: noesy100- 181 89 32

assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 70 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 70 and name ha) 1.8 0 3.2



!Gln 71
!LONG

!NOTES 3D NOESY: noesy100- 288 135 35
!       D69 NN-2 (hn78) 8.58ppm, (4/2), 110 could ovlp nn+2
!       F73 NN+2 (hn72) 8.62ppm, (4/2), 110 could ovlp nn-2





!Glu 72
!close to Q16 in 1H and 15N
!LONG


!NOTES 3D NOESY: noesy100- 254 121 28
!       M74 NN+2 (hn32) 8.00ppm, () could ovlp nn-1





!Phe 73 - LONG
!SD? assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 6.24, 4*, 2.4, amb}

!amb assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
!       {w, 7.11, 2, 2.4, amb} 73he* also at 7.11, but it could not be wk to 73hn b/c too far away

!amb assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 7.30-3, 6*, 0} 76ring 7.27 and 7.30 but far away, 88ring 7.34 could be close?

!assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 0.64, 5*, 3.4, amb

!assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 1.51, ~15*, amb} 26hg1, 26hd*, and 32hg also at 1.51

!RS assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 1.24, 2ov, 1.5, amb} 75hb* looks too far, think its 32hd1* at 1.21 and 27hb2 at 1.26

!amb assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 1.24, 2ov, 2.9, amb} could be 75hb* at 1.24

!R assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 73 and name ha) 1.8 0 3.2
!R assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 73 and name ha) 1.8 0 3.2
!       {w, 1.21, 4, 2.9, nv 0}

!R assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 73 and name hb*) 1.8 0 4.2
!R assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 73 and name hb*) 1.8 0 4.2
!       {vw, 1.21, 2*, 3.9}

!NOTES 3D NOESY: noesy100- 229 110 29
!       Q71 NN-2 (hn28) 7.93ppm, (), could ovlp nn
!NOTES 4D CN: close to O1 in D1 so intensity greatly attenuated





!Met 74 - LONG
assign (segid="sbm1" and resid 7 and name he*) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 7 and name he*) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
! {m, 2.06, 13, 3.0, md cfilt}  med as both intra and inter
! Dist over 10 (test_rama3) strucs intra: Average=5.324 Angtroms, stand. dev.=0.4607, min= 4.231, max= 6.081
! Dist over 10 (test_rama3) strucs inter: Average=5.691 Angtroms, stand. dev.=0.7689, min= 4.542, max= 6.957

assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
!       {mw, 1.00, 16, med cfilt?} mw b/c some inter contribution 

!amb assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 0.97, 3*, 2.9}

!RS assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 74 and name he*) 1.8 0 1.5
!RS assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 74 and name he*) 1.8 0 1.5
!       {m?, 0.92, >12 ovlp L3hd1*?, 4.4, wk cfilt 1.00}

!amb assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 74 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 74 and name he*) 1.8 0 4.2
!       {vw, 4.11, 2, 1.5}      amb 980112 b/c off in CS

!amb assign (segid="sbm1" and resid 25 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 25 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 4.88, 4*, 0, amb}, 25ha at 4.91 to 25hn so CS off

!amb assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 0.61, ~9*, 3.4, amb}

!NOTES 3D NOESY: noesy100- 282 133 34
!       F76 NN+2 (hn23) 7.99ppm, (), could ovlp M74 hn32





!Ala 75
!NOTES 3D NOESY: noesy100- 294 138 22
!       M74 NN-1 (hn32) 8.00ppm, (14/2), 133 ovlps nn
!       F76 NN (hn23) 7.99ppm, (14/2), 133 ovlps nn-1





!Phe 76
!LONG
!assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
!       {vw, 0.94, 3, 2.9, amb}{DJW removed}

!art? assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
!       {w, 1.15/23.4, 5, 1.5, cn} off in CS fro 56hg1* and looks too far

!amb assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
!       {vw, 0.80, 2ov, 1.5} 77hg1 at 0.78, 56hg2* at 0.83, could be both?, 77hg1* looks too far

!NOTES 3D NOESY: noesy100- 283 133 35
!       ha vw in 3D NOESY and 10 ctrs in 4D go with 5 ctrs





!Val 77
!LONG
!amb assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 1.07, 9*ov, 2.9}

!R/amb assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 1.5
!R/amb assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 1.5
!       {m, 0.92/25.6, 12ov?, 4.4}      could be to both L3hd< and L10hd>, see L10 long

assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {w?, 1.24, 7ov?, 2.9, amb} 75hb* at 1.24, dist to 32hd* = 7.4A, 5.1A to 75hb*

!assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
!       {w, 1.13, 7, 4.4}{DJW removed}

!amb/RS assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 3.2
!amb/RS assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 3.2
!       {w, 0.94, 5, 2.9, amb} L10hd2* 0.97 also?, it should be there

assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 0.61, 4ov, amb}

assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
!       {w, 0.57, 5, 3.0}

!R assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 1.5
!       {m, 0.85, 11ov?, 4.4}

!R/amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
!R/amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
!       {w?, 0.94, 8, 4.4}

!art? assign (segid="sbm1" and resid 40? and name hd2*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 1.5
!art? assign (segid="sbm2" and resid 40? and name hd2*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 1.5
!       {m, 0.57, 8, 3.0} off in CS for 40hd2*

!amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
!       {w, 0.94, 9, 4.4} looks too far for 40hd2*, probably to L3hd2*

!NOTES 3D NOESY: noesy100- 244 116 35
!       A75 NN-2 (hn87) 7.8ppm, (5/2), 139 could ovlp nn+2 
!       M79 NN+2 (hn79) 7.8ppm, (5/2), 139 could ovlp nn-2





!Ser 78
!LONG


!NOTES 3D NOESY: noesy100- 228 109 32
!       M79 NN (hn79) 7.85ppm, (12), 139 could ovlp nn+2





!Met 79 - LONG
!amb assign (segid="sbm1" and resid 52 and name hg*) (segid="sbm1" and resid 79 and name hn) 1.8 0 5.7
!amb assign (segid="sbm2" and resid 52 and name hg*) (segid="sbm2" and resid 79 and name hn) 1.8 0 5.7
!       {vw, 0.80, 3, 1.5, amb} could be to V77hg1* at 0.78 and/or 52hg2* at 0.83

assign (segid="sbm1" and resid 52 and name hg1*) (segid="sbm1" and resid 79 and name he*) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name hg1*) (segid="sbm2" and resid 79 and name he*) 1.8 0 4.2
!       {w, 0.78/20.7, 10, 3.0 may be to both 52hg2* and 56hg2*, at least weak to 56hg2*

!amb assign (segid="sbm1" and resid 55 and name hg*) (segid="sbm1" and resid 79 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 55 and name hg*) (segid="sbm2" and resid 79 and name he*) 1.8 0 4.2
!       {vw, 1.42/24.5, 3, 2.5}

assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 79 and name he*) 1.8 0 2.5
assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 79 and name he*) 1.8 0 2.5
!       {m, 1.14/23.3, 10}{lowered 1 A since ambiguous}

assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 79 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 79 and name he*) 1.8 0 3.2
!       {w, 0.78/20.7, 10, 3.0} may be to both 52hg2* and 56hg2*, at least weak to 56hg2*

!NOTES 3D NOESY: noesy100- 297 139 27
!       V80 NN (hn22) 7.80ppm, (25/2), ~139 could ovlp M79 hn79




!Val 80 - LONG
assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 1.5
!       {m, 0.78, 9}    

assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 1.5
!       {m, 0.59, 9}    

assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 4.2
!       {w, 0.85, 6}

!amb assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 3.2
!       {w, 3.28, 4}

assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 3.2
!{m?, 0.78, >15} could be to both 56hg1 and 52hg1, for test14d structures with OR assignment:
!       56hg1#-80hg2#: Ave=4.196 Angtroms, stand. dev.=0.3527, min= 3.476, max= 4.705
!       52hg1#-80hg2#: Ave=7.136 Angtroms, stand. dev.=0.2377, min= 6.701, max= 7.538
!since it could be partially from both, I lowered it from 1.1 to 3.2 DJW

!amb assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 3.2
!       {w, 0.36/25.6, 4}

!NOTES 3D NOESY: noesy100- 298 139 36
!       M79 NN-1 (hn79) ppm, (22/2), ~139 ovlps V80 hn22
!       T81 NN+2 (hn) ppm, (), could ovlp hn22
!NOTES 4D CN: M79 an-1 could also be R20, F88





!Thr 81
!LONG
!art? assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 4.2
!       {vw, 5.04, 2*, 0, amb}

!amb assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
!       {w, 7.17, 3, 4.4}

assign (segid="sbm1" and resid 43 and name he*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 43 and name he*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
!       {w, 7.38, 5, 4.4}

!NOTES 3D NOESY: noesy100- ~270 ~127 38 
!       V80 NN-1 (hn22) 7.80ppm, (10/3), ~139 could ovlp nn and nn-2
!       T82 NN (hn111) 7.87ppm, (10/3), ~139 could ovlp nn-1/-2
!       M79 NN-2 (hn79) 7.83ppm, (10/3), ~139 could ovlp nn and nn-1
!NOTES 4D CN
!       V80 aN-1 (hn22) and V77 aN-4 (hn29) 3.4ppm, ovlp @ C=67.23; could also be I11 or V53
!       S78an-3 could also be S41ha,hb or I47hb





!Thr 82

!LONG
!amb assign (segid="sbm1" and resid 48 and name hb*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 48 and name hb*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 4.2
!       {vw, 1.71, 2, 2.5}

!amb assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 3.2
!       {w, 0.78, 6, 3.0}

!amb assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 1.5
!       {m, 0.92, 8, 3.0}

!NOTES 3D NOESY: noesy100- 293 137 45
!       there was some uncertainty about the assignment of ha and hb however a unique
!               noe was observed for A83 to 3.79,68.38 consistent with the current 
!               assignment of the ha and hb for T82
!       M79 aN-3 (hn79) 3.96ppm, vw(9), ~282 could ovlp an-4; strgr at 8.6ppm 
!       S78 aN-4 (hn49) 3.96ppm, vw(9), ~282 could ovlp an-3; strgr at 8.6ppm
!vw pk 100ms NOESY looks like two peaks 7.88/7.86




!Ala 83

!LONG
!amb/art? assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 4.2
!       {vw, 0.64, 1}

assign (segid="sbm1" and resid 49 and name hb*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 2.4
assign (segid="sbm2" and resid 49 and name hb*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 2.4
!       {mw?, 1.92, 8}

assign (segid="sbm1" and resid 49 and name hg*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 49 and name hg*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
!       {w, 2.13, 3}

assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 83 and name hb*) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 83 and name hb*) 1.8 0 4.2
!       {vw, 3.62, 3}

assign (segid="sbm1" and resid 52 and name hb) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name hb) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
!       {vw, 2.11, 3, amb}

assign (segid="sbm1" and resid 52 and name hb) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 52 and name hb) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
!       {m, 2.06, 10ov}{Lowered to 3.2 since ambiguous; DJW lowered}

!R assign (segid="sbm1" and resid 52 and name hg*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 52 and name hg*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 1.5
!       {m, 0.99, 10}

assign (segid="sbm1" and resid 52 and name hg1*) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name hg1*) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
!       {w, 0.83, 5/2}  looks OK 971125

assign (segid="sbm1" and resid 52 and name hg1*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 1.7
assign (segid="sbm2" and resid 52 and name hg1*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 1.7
!       {s?, 0.78/20.7, 16/ridge}

assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
!       {mw?, 3.34, 9ov?}

assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
!       {w?, 2.06, 10ov}

!amb assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
!       {w?, 0.99, 10?, 3.0}

!NOTES 3D NOESY: noesy100- 347 160 29
!       ha dispersive in 3D NOESY; hb 17 ctrs in both expts so 9 ctrs used for ha





!Cys 84
!LONG
!amb assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
!       {vw, 3.33, 5*, amb} 

!art? assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
!       {vw, 2.08, 3*, amb}

!NOTES 3D NOESY: noesy100- 325 151 37





!His 85?  
!INTRA
!LONG

!(nh- 8.35ppm) hn119
!       seems to be multiple 8.35, 8.34, 8.33
!       nn region differs a little between 100 and 200 ms
!
!noesy100- ~254 ~121 48
!alpha?-  3.68 ppm () ~292 ovlps has[3], could be 3.8 instead 
!beta1-   2.16 ppm () 348 ovlps peak from G22(hn3)
!beta2-   1.89 ppm () 358 ovlps peak from G22





!Glu 86?

!LONG
!(nh- 8.01ppm) hn107 dispersive amide in 100ms close to E91 in 1H and 15N
!noesy100- 281 ~132 20
!alpha-  4.36 ppm () missing in NOESY, present in TOCSY
!beta1-  2.22 ppm vw(8) 346 close to negative peak
!beta2-  1.86 ppm (4) 359
!gamma1-  2.57 ppm vw(9) 340
!gamma2-  2.38 ppm vw(6) 333 close to negative peak






!Phe 87
!INTRA
!LONG
!amb assign (segid="sbm1" and resid 81 and name hg2*) (segid="sbm1" and resid 87 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 81 and name hg2*) (segid="sbm2" and resid 87 and name hd*) 1.8 0 3.2
!       {w, 1.05, 4, 2D amb} 10hd1* at 1.08

assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 87 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 87 and name hd*) 1.8 0 3.2
!       {w, 0.62, 4, 2D amb}

!(nh- 8.61ppm) hn122
!noesy100- 229 ~109 25 
!alpha-  3.96 ppm (4) 282
!beta1-  2.00 ppm (5) 354
!beta2-  1.86 ppm (5) 359 could ovpl b2n-1
!??in tocsy- 1.56 ppm (3)
!





!Phe 88

!LONG


!NOTES 3D NOESY: noesy100- 329 ~153 40
!       E89 NN (hn60) 7.57ppm, (~6), ~149 ovlps F88 hn5





!Glu 89

!LONG
!amb assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
!       {vw, 7.19, 8*, amb}

!NOTES 3D NOESY: noesy100-320 149 31  
 




!His 90 

!LONG

!NOTES 3D NOESY: noesy100- 274 129 32
!       ha dispersive in 3D, stronger in 4D E91 NN (hn90) ppm, (17/2), ~129 could ovlp H90 hn114





!Glu 91
!LONG

!NOTES 3D NOESY
!       noesy100- 273 129 20
!       H90 NN-1 (hn114) 8.0ppm, (), could ovlp E91 hn90
!NOTES 4D CN
!       H90ha 13 ctrs in 4D close to H2O in 3D go with 6 ctrs

!Note 1:  number in parentheses are number of contours seen at lvl=0.02 of NOESY-HMQC
!         for weak peaks and at lvl=0.1 for others
!         Nilges et al. Biopolymers 29, 813-822, (1990).

!note 2:  Naming- upfield = >  , downfield = <
!               previous naming was downfield "1" and upfield "2"
!         Two beta protons are named downfield beta proton, hb1, 
!           and upfield beta proton, hb2; if degenerate, then hb*.
!         For CH3 protons the protons hb11,hb12,hb13 and hb21,hb22,hb23.
!           If degenerate, use hb1* for the downfield and hb2* for the upfield.            
!         Gamma, delta, epsilon, and eta, protons were treated in a similar manner.

 
!note 3a: Pseudo-corrections - NOT USED as of noe10.tbl, swith to sum averaging - ACD 971126
!          (a) CH3 groups add 1.0 A to the upper limit
!          (b) CH2 group with degenerate protons add 1.0 A to the upper limit
!          (c) degenerate CH3 groups for V, L add 1.7 A to the upper limit
!          (d) aromatics add 2.3 A to the upper limit


!Conditions for 3D 100 ms NOESY-HSQC
!contour level = 0.1
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contour)       = 1.8 0 0.9 (0 to 2.7 angstroms)
!strong noe (>10 contour)       = 1.8 0 1.1 (0 to 2.9 angstroms for hn)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.7 (0 to 3.5 angstroms for hns)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)

!residue (nh- ppm) arbitrary assignment

!        (destination residue) (origin residue)
!assign (segid="sbm1" and resid  and name hn) (segid="sbm1" and resid  and name hn) 
!       {s-m-w, dest'n ppm, # contours,correction}
!order:
!       intraresidue
!       sequentials
!       medium range
!       long range ordered by dest'n ppm value   
!       notes about questions


!Definitions of codes for commenting out NOEs
! !I!: all intraresidue NOEs commented out
! !viol!: comment out b/c violation in xplor run(s)
! !R!: redundant; weaker of two removed, if equal # levels first appearing removed
! !amb!: ambiguous and may not necessarily be resolved from any NOESY spectra


!*******************************************************************************************
!**** DATA FROM 3D 13C-EDITED AND 4D 13C,13C-EDITED NOESY SPECTRA **************************
!*******************************************************************************************
!All parameters not mentioned here are same for the 13C-edited NOESY
!
!Conditions for 3D 13C-edited NOESY-HSQC
!contour level = 0.2
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contours)      = 1.8 0 0.9 (0 to 2.7 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!*******************************************************************************************







!Ser 1a
!(nh-10.23; n= 121.93 ppm) hn104 no sidechain peaks in 3D TOCSY

!INTER

!AMB
!amb assign (segid="sbm1" and resid  and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid  and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ?
!       {, 0.61, 2*, }

!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ? 
!       {, 1.70, ?*, }

!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ? 
!       {, 2.60, 4*, }

!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ? 
!       {, 8.39, 3*, }

!NOTES 3D NOESY: noesy100-92 51 28
!       NOE, hn[], D2(pt), ovlp
!       NN,98, could ovlp nn+2
!       N+2 (hn70/hn71), 98, could ovlp nn
!       N+3 (hn55), 129
!       N+4 (hn26), 112

!Ser 1b (nh-9.95ppm; n= 120.73) hn108
!NOTES 3D NOESY: noesy100-115 61 30
!       no sidechain peaks in 3D TOCSY
!       sc NOEs at 4.33, 2.27, 1.84, 1.73
!       NN,  98, could ovlp nn+2
!       N+2 (hn70/hn71) 98
!       N+3 (hn55) 128
!       N+4 (hn26) 112
!NOTES 4D CN: signals stronger in 4D than 3D as exected in range of H2O





!Glu 2

!INTER
assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm2" and resid 2 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm1" and resid 2 and name hn) 1.8 0 3.2
!       {w, 1.21, 4, 2.9, cn}

!AMB
!amb assign (segid="sbm1" and resid 43 and name ha) (segid="sbm1" and resid 2 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 43 and name ha) (segid="sbm2" and resid 2 and name hn) 1.8 0 3.2
!       {w, 4.66, 11?, 0, cn}, probably S1ha as assigned above

!remove 1ha-2hn b/c dispersive and very weak in 3d

!NOTES 3D NOESY
!       (nh- 8.93ppm; n= 120.7) hn62
!       noesy100- 202 98 30
!       NN (hn70), 8.94, could ovlp hn62
!       NN+2 (hn55) 129
!       NN+3 (hn24/hn26?), 113
!NOTES 4D CN: Y= S1 or F43





!Leu 3a
!INTER
!amb assign (segid="sbm1" and resid 9 and name hb*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 9 and name hb*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d<, w, 1.65, 12, 4.4, w cfilt} could have intra contribution from A6hb*
!amb 980108 b/c pk stronger to L10hd>, and 10hd* to 6hb* much closer from model

assign (segid="sbm1" and resid 10 and name ha) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d<, w, 4.12, >15ov, 2.9, wk cfilt}

assign (segid="sbm1" and resid 10 and name hg) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hg) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d<, w, 1.99, 9, 2.9, wk cfilt}

!R assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d>, w, 0.92, 8ovlp, 5.8, wk cfilt at 0.95}

assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm2" and resid 3 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm1" and resid 3 and name hn) 1.8 0 2.4
!       {mw, 1.21-4, 8, 2.9, ncn}

!R assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 1.1
!R assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 1.1
!       {d<, s, 1.22, 15, 5.8}

!R assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 1.5
!       {d>, m, 1.22, 9, 5.8}

assign (segid="sbm1" and resid 13 and name hb) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name hb) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d<, w, 2.30, 7, 2.9, wk cfilt}

!R assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d<, w?, 0.61, 9, 5.8, wk? cfilt}

!R assign (segid="sbm1" and resid 36 and name hg*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 36 and name hg*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 1.5
!       {d>, m, 0.84, 9ov, 5.8, cfilt}

!amb/R assign (segid="sbm1" and resid 37 and name ha) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 37 and name ha) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d>, w, 4.20, 10, 1.5, vwk cfilt}, 37ha sees m pk at 0.77 in cfilt

assign (segid="sbm1" and resid 39 and name hb*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 39 and name hb*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d>, w, 1.71, 7, 3.9, wk cfilt ov 3hb2}

!amb assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
!       {d>, vw, 2.06, 2, 3.9, no cfilt}

!amb/RS assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
!amb/RS assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
!       {d>, vw, 1.78, 2, 3.9, ov l3hb cfilt}

!amb assign (segid="sbm1" and resid 40 and name hg) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 40 and name hg) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d>, w, 1.49, >12ov, 2.9, wk cfilt}

!amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2 
!       {d>, w?, 0.92, >12 ridge, 5.8, wk cfilt 0.90}

!assign (segid="sbm1" and resid 41 and name hb*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
!assign (segid="sbm2" and resid 41 and name hb*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
!       {d'', vw?, 3.85, 7, 3.9, wk cfilt} could be s1hb*??, its hb* is amb, but shouldnt see cfilt
!       s41hb* at 3.86/61.7 in cfilt sees m-w pk at 0.77

assign (segid="sbm1" and resid 73 and name he*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name he*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
!       {d<, w, 7.09/131.2-6, 6, 5.3, m cfilt at 7.09-11} - 73he*/z ? at 7.11/130.5

assign (segid="sbm1" and resid 73 and name hz) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hz) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
!       {d<, w, 7.09/128.1, 9, 2.9} 73hz/e* ? at 7.09/128.4

!amb assign (segid="sbm1" and resid 74 and name he*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 74 and name he*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d<, w?, 1.64, 7, 4.4, w cfilt} amb 980108 b/c 10hd close to 3hd in CS

!R assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 1.5
!       {d<, m, 0.77, 12, 4.4, s cfilt ovlps 3hd2*}

!R/amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!R/amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d'', w, 0.77, 15?, 4.4, art?}, ovlps L3hd2* in cfilt

!R assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d<, w, 0.48, 7, 4.4, wk cfilt}

!R assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d>, w, 0.48, 6, 4.4, wk cfilt}

!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
!       {d>, vw, 0.92, 8ov, 4.4, wk cfilt at 0.95} vw b/c looks far in model

!amb assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
!       {d>, vw, 0.99, 3, 4.4, vw cfilt}

!AMB
!amb assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm2" and resid 3 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm1" and resid 3 and name hn) 1.8 0 4.2
!       {vw, 2.41, 9*, 1.0}, 58hg1, 62hg*, 67hg1 at 2.38, 16hb1 at 2.41, 34hg1, 
!       2hg* at 2.46, max at 2.43 for 3bhn; wk at 2.40 in cfilt

!NOTES 3D NOESY: noesy100- 201 98 29
!       ovlps hn62(E2) in 1H and one 15N plane away
!       NN (hn55) 129, ovlps hn62(E2)
!       (nh- 8.94; n= 121.37) hn70

!Leu 3b (nh- 9.01ppm) hn73
!NOTES 3D NOESY: noesy100- 194 95 28
!       NN (hn35) 7.76ppm, vw(9), 142
!NOTES 4D CN: could not find

!Leu 3c (nh- 8.92; n= 121.62) hn71
!       overlaps L3a in 1H and 15N in 3D





!Glu 4a
!INTER
!amb assign (segid="sbm1" and resid 17 and name he*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 17 and name he*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 6.70-8, 5*, 2.4, amb, seen by both 4a/b hn, 41hn not see 4a/bhn

!amb/M assign (segid="sbm1" and resid 42 and name hb*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!amb/M assign (segid="sbm2" and resid 42 and name hb*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 3.52, 9*, 1.0} 4b does not see 3.52

!amb assign (segid="sbm1" and resid 43 and name he*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 43 and name he*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 7.41, *5, 2.4, amb}, this peak clear to 4a_hn, but a shoulder at 4b_hn

!AMB
!amb assign (segid="sbm1" and resid 45 and name hb*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 45 and name hb*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 2.28/35.6, 3, 1.0, cn}, 45hb* makes sense for intramolecular, 34hg2 closest for inter

!amb /M assign (segid="sbm1" and resid 81 and name hb) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!amb /M assign (segid="sbm2" and resid 81 and name hb) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 4.28, 5*, 0, amb}

!amb assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 4 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 4 and name hn) 1.8 0 3.2
!       {w, 1.21-4, 5, 1.7}, not seen by E4bhn

!NOTES 3D NOESY: noesy100-273 129 31 
!       NN-1 (hn70/71) 98, could ovlp nn-2
!       NN-2 (hn62),  could ovlp nn-1
!Glu 4b (nh- 7.73ppm; n= 118.47) hn35
!NOTES 3D NOESY: noesy100- 305 142 33 
!       K5 NN (hn30) 7.89ppm, (~3), ~137 ovlps E4b hn35
!NOTES 4D CN: could not find ha=3.33





!Lys 5a

!INTER

!AMB
!amb/DL assign (segid="sbm1" and resid 44 and name hg) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
!amb/DL assign (segid="sbm2" and resid 44 and name hg) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
!       {w, 1.65, 4, cn}

!amb/M assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!amb/M assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
!       {vw, 5.18, 6*, 0}, H15hn or C68hn, neither make sense, not seen by 5chn

!amb/M assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 5 and name hn) 1.8 0 ? 
!amb/M assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 5 and name hn) 1.8 0 ? 
!       {vw, 5.48, 2*, , amb}

!NOTES 3D NOESY: noesy100- 233 112 35
!       (nh- 8.57ppm; n= 117.59) hn24; multiple with hn26 and hn30 
!       A6a NN (hn83) 131, could ovlp nn-1
!       NN-2 (hn70/71) 97, could ovlp NN-3, not ovlpd in hn70/71 strip
!       NN-3 (hn62) 97, could ovlp NN-2

!Lys5c (nh- 8.51ppm; n= 117.59) hn26
!3D NOESY: noesy100- 238 114 35  
!       NN-1 (hn55), could ovlp nn 
!       NN (hn83)  131, could ovlp nn-1
!       NN-2 (hn70/71) 98, could ovlp NN-3
!       NN-3 (hn62) 98, could ovlp NN-2 
!4D CN: 1.65 may be hd and hg

!Lys 5b (nh- 7.88ppm; n= 118.15) hn30
!NOTES 3D NOESY: noesy100- 292 137 34  





!Ala 6a
!INTER
assign (segid="sbm1" and resid 6 and name ha) (segid="sbm2" and resid 6 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 6 and name ha) (segid="sbm1" and resid 6 and name hb*) 1.8 0 3.2
!       {w? , , , , } stg cfilt at 4.30, 9hb*-6ha and 6hb*-9ha also poss but look less likely

assign (segid="sbm1" and resid 10 and name ha) (segid="sbm2" and resid 6 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm1" and resid 6 and name hb*) 1.8 0 3.2
!       {w? , , , , } wk cfilt at 4.15, check 4D for 10ha

assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm2" and resid 6 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm1" and resid 6 and name hb*) 1.8 0 3.2
!       {w? , , , , } m-w cfilt at 2.52, check 4D for 10b*

assign (segid="sbm1" and resid 10 and name hg) (segid="sbm2" and resid 6 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hg) (segid="sbm1" and resid 6 and name hb*) 1.8 0 3.2
!       {w? , , , , } wk cfilt at 1.81 and med at 2.00, both poss l10hg, check 4D for 10hg

!AMB
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
!       {vw, 0.99, 5, 2.9, amb}, could be inter to L10hd2*, vw b/c vw to 6b-hn

!amb assign (segid="sbm1" and resid 41 and name ha) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 41 and name ha) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
!       {vw#, 4.07, 2, 0}

!amb assign (segid="sbm1" and resid 42f and name hn) (segid="sbm1" and resid 6a and name hn) 1.8 3.2
!amb assign (segid="sbm2" and resid 42f and name hn) (segid="sbm2" and resid 6a and name hn) 1.8 3.2 
!       {w, 9.48, 3,1.8 0 ?, to F43-hn multiple near 6a-hn ??

!amb/M assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!amb/M assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
!       {vw, 7.17, 9*, 2.4} 

!amb/M assign (segid="sbm1" and resid 43 and name he*/z?) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!amb/M assign (segid="sbm2" and resid 43 and name he*/z?) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
!       {vw, 7.38, 8*, 2.4}, F43-hn may have multiple near 6a-hn, and these could be to F88 ring 

!NOTES 3D NOESY: noesy100- 279 131 26
!       aN-2 (hn55) 3.3ppm,~304, ovlpd w/another peak

!Ala 6b (nh- 8.18ppm) hn82
!NOTES 3D NOESY: noesy100- 267 126 26
!       M7 NN (hn8) 8.33ppm, (2), 121 could ovlp V8 nn+2
!       K5 aN-1 (hn30) 4.01ppm, (2), 280 could ovlp an-3,an-4
!       V8 NN+2 (hn42) 8.34ppm, (), could ovlp M7 nn
!       L3b aN-3 (hn70/71) 4.01ppm, (2), 280 could ovlp an-1/-4
!       E2 aN-4 (hn62) 4.01ppm, (2), 280 could ovlp an-1/-3
!NOTES 4D CN: could not find





!Met 7
!INTER

assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
!       {w, 1.08, 12, 4.4, med cfilt} weak b/c could be some intramolecular contribution

!RS assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
!       {w, 0.98, 8, 2.5, med cfilt}, weak b/c could be some intramolecular contribution

!amb assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
!       {vw, 7.16, 5, 3.9, vwk cfilt}   amb 980107

!amb assign (segid="sbm1" and resid 73 and name hz) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 73 and name hz) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
!       {vw, 7.16, 5, 3.9, vwk cfilt}   amb 980107

!R assign (segid="sbm1" and resid 74 and name he*) (segid="sbm2" and resid 7 and name he*) 1.8 0 0.9
!R assign (segid="sbm2" and resid 74 and name he*) (segid="sbm1" and resid 7 and name he*) 1.8 0 0.9
!       {s, 1.56, >12, 3.0, stg cfilt}

!R assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm2" and resid 7 and name he*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm1" and resid 7 and name he*) 1.8 0 1.5
!       {m, 0.77, 13, 3.0, med cfilt}

assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
!       {w, 0.49, 7, 3.0, wk cfilt}

assign (segid="sbm1" and resid 78 and name ha) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
!       {vw, 3.62, 3, 1.5, vw cfilt}

!amb assign (segid="sbm1" and resid 81 and name ha) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 81 and name ha) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
!       {vw, 3.68, 2, 1.5, no cfilt}

assign (segid="sbm1" and resid 81 and name hb*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 81 and name hb*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
!       {w, 4.26, 7, 2.5, wk cfilt}

!R assign (segid="sbm1" and resid 81 and name hg2*) (segid="sbm2" and resid 7 and name he*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 81 and name hg2*) (segid="sbm1" and resid 7 and name he*) 1.8 0 1.5
!       {m, 1.05, 12, 3.0, med cfilt}

!amb assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
!       {vw, 0.50, 2, 3.0, no cfilt}

!AMB
!amb assign (segid="sbm1" and resid 11 and name hd*/g2*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 11 and name hd*/g2*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
!       {w, 0.07, 4, 2.5, no cfilt}

!amb assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
!       {vw, 3.41, 1, 1.5, 4d, wk cfilt}

!NOTES 3D NOESY
!       noesy100- 254 121 39
!       (nh- 8.33ppm; n= 115.25) hn8 close to hn9[N38], L44d&e
!       V8 NN (hn43) 114, could ovlp K5 nn-2, as well as L44,N38
!       K5 bN-1 (hn83) 365, ovlps L44hb and hg
!       K5 NN-2  (hn24), could ovlp nn, as well as L44,N38
!       A9 NN+2 9 (hn81) 140, could ovlp hn[9]N38 nn-1[13]
!       L3 aN-4 (hn70) (9/3), 279, could ovlp other peaks hn9[N38]an-4, ha12[L44a], ha10[L44]
!NOTES 4D CN
!       same coordinates as N38
!       ha dispersive in 3D 5 ctrs in 4D go with 3




!Val 8a
!INTER
assign (segid="sbm1" and resid 43 and name hz) (segid="sbm2" and resid 8 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 43 and name hz) (segid="sbm1" and resid 8 and name hg2*) 1.8 0 3.2
!       {w, 7.41, 8, wk cfilt}

assign (segid="sbm1" and resid 43 and name he*) (segid="sbm2" and resid 8 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 43 and name he*) (segid="sbm1" and resid 8 and name hg2*) 1.8 0 3.2
!       {w, 7.36, 8, wk cfilt}

assign (segid="sbm1" and resid 43 and name hz) (segid="sbm2" and resid 8 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 43 and name hz) (segid="sbm1" and resid 8 and name hn) 1.8 0 4.2
!       {vw, 7.41, 9*, 2.4, amb}, could be 43he*, 17hn, 88hn ??

!AMB

!NOTES 3D NOESY: noesy100- 239 113 33
!       (nh- 8.50ppm; n= 199.20) hn43 
!       NN-1 (hn8) 8.33, 121, could ovlp NN+2
!       NN+2 (hn52) 8.29, could ovlp nn-1
!       aN-3 (hn24) 3.90ppm, ovlps hn40[E67] an-1/an-3, but it's real
!NOTES 4D CN: V8 is in same cube as E67
!
!Val 8b (nh- 8.34ppm; n= 119.20) hn42, wkr than hn43
!NOTES 3D NOESY: noesy100- 253 120 32
!       NN-1 (hn) 8.33ppm, (),could ovlp hn42
!       NN+2 (hn65) 8.4ppm, (), could ovlp hn42 





!Ala 9

!INTER
!amb assign (segid="sbm2" and resid 2 and name hg*) (segid="sbm1" and resid 9 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm1" and resid 2 and name hg*) (segid="sbm2" and resid 9 and name hb*) 1.8 0 3.2
!       {w? , , , , } w-m cfilt at 2.47, check 4D for 2hg*

!AMB
!amb/art assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 7.57, ~6*, 0}

!amb/art assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 7.08, 1*, 1.0, @.015}

!amb/art assign (segid="sbm1" and resid 43 and name hz) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 43 and name hz) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 7.41, 13*, 0}

!amb assign (segid="sbm1" and resid 52 and name hb) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 52 and name hb) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 2.11, 1, 0, cn}

!amb assign (segid="sbm1" and resid 84 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 84 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 7.49, 8*, 0, amb}

!NOTES 3D NOESY:
!       noesy100- 307 143 27
!       (nh- 7.71ppm; n= 122.98) hn81
!       V8a or b NN-1 (hn43) 114, could ovlp nn+2
!       L10 or b NN (hn52) 8.31ppm,, 122, could ovlp nn-2
!       M7 NN-2 (hn8) 8.33ppm, could ovlp nn
!       I11 NN+2 (hn65) 8.4ppm, could ovlp nn-1





!Leu 10a
!INTER
assign (segid="sbm1" and resid 3 and name ha) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!       {d>, w, >12ov, 4.03, 2.9, wk cfilt}

!R assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!       {w, 0.71, 7, 4.4, wk cfilt at 0.77}

assign (segid="sbm1" and resid 6 and name hb*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 6 and name hb*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 1.5
!       {d<, m?, 1.67, 11, 4.4, med cfilt} some might be due to intramolecular A9hb* but w-vw

assign (segid="sbm1" and resid 10 and name hg) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hg) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!       {d<, w, >12ov, 1.92, 2.9, wk cfilt at 1.99} cfilt looks too strong for intra only

!amb/R assign (segid="sbm1" and resid 74 and name he*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 74 and name he*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!       {d<, w, 1.63, >12, 4.4, wk cfilt}

!amb/R assign (segid="sbm1" and resid 74 and name he*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 74 and name he*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!       {d>, w, 1.56, >12, 4.4, wk cfilt}, weak b/c mostly intramolecular contribution

!AMB
!amb/DL assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!amb/DL assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!       {w, 0.77, >12 ridge, 5.8, med cfilt} could be inter to V77hg1*,  L3hd2* looks too far 

!amb assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
!       {vw, 5.18, 2*, 0}, H15,C68

!NOTES 3D NOESY: noesy100- 257 122 32
!       Leu 10a (nh- 8.29ppm; n= 119.76) hn52; strgr of the pair in the HSQC
!       Leu 10b (nh- 8.26ppm; n= 119.60) hn48





!Ile 11a

!INTER
!amb assign (segid="sbm1" and resid 81 and name hg2*) (segid="sbm2" and resid 11 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 81 and name hg2*) (segid="sbm1" and resid 11 and name hd*) 1.8 0 3.2
!       {w, 1.00, 7, 3.0}, not sure if resonance at 0.12/12.7 is 11hd* or hg2*,
!       think hd* based on 13C CS of I36 and I47, and hard to find 0.12/12.7 in cfilt

!AMB
!amb assign (segid="sbm1" and resid ? and name h?*) (segid="sbm1" and resid 11 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h?*) (segid="sbm2" and resid 11 and name hn) 1.8 0 4.2
!       {vw, 0.61, 6*, 1.5}, could be 35hd1*, 27hd**, or 82hg2* - think 82hg2* best choice

!NOTES 3D NOESY: noesy100- 246 117 29
!       Ile 11a (nh- 8.44ppm; n= 121.21) hn65 close to hn67 (V13), but wkr than hn67
!       Ile 11b (nh- 8.39ppm; n= 121.21) hn65a, wkr than hn65
!       NN (hn) 8.1ppm, (), could be ovlpd
!       NN-1 (hn) 8.2ppm, (), could be ovlpd

!NOTES 4D CN: too weak





!Asp 12
!INTER

!AMB
!amb assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 0.39-42, 6*, 2.9, amb}

!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 2.13, 10*, 0, amb}

!amb assign (segid="sbm1" and resid 48 and name hg*?) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 48 and name hg*?) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 1.35, 3*, 1, amb}

!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 1.51, 4*, , amb}

!amb assign (segid="sbm1" and resid 89 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 89 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 4.17, 6*, 0, amb}

!amb assign (segid="sbm1" and resid Z and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid Z and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 3.2
!       {w, 3.98, 5, 0}, Z= L3, R20(R20b sees 8.20), E72, M79, or F88 (F88 close in 1h and 13C)

!NOTES 3D NOESY: noesy100- 269 127 30
!       Illhb could also be K26hb*
!        (nh- 8.15ppm; n= 120.73) hn64; in NOESY seems to have vw mult peak





!Val 13
!INTER
assign (segid="sbm1" and resid 2 and name hb*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 2 and name hb*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 1.5
!       {m, 2.08, 11, 1.5, wk cfilt 2.10}

assign (segid="sbm1" and resid 2 and name hb*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
assign (segid="sbm2" and resid 2 and name hb*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
!       {w, 2.08, 6, 1.5, wk cfilt 2.10}

assign (segid="sbm1" and resid 2 and name hg*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 2.4
assign (segid="sbm2" and resid 2 and name hg*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 2.4
!       {mw?, 2.46, 8, 2.5, mw cfilt 2.42}

assign (segid="sbm1" and resid 2 and name hg*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 4.2
assign (segid="sbm2" and resid 2 and name hg*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 4.2
!       {vw, 2.46, 3, 2.5, no cfilt ? 2.42}

assign (segid="sbm1" and resid 3 and name ha) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 3.2
!       {w, 4.04, 9, 1.5, wk cfilt 4.04}

assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
!       {w, 1.89, 7, 1.5, wk cfilt}

assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 3.2
!       {w, 1.89, 5, 1.5, wk cfilt}

!amb assign (segid="sbm1" and resid 3 and name hg) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hg) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 4.2
!       {vw, 1.56, 3, 1.5, wk cfilt 1.49}

!amb assign (segid="sbm1" and resid 3 and name hg) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hg) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 4.2
!       {vw, 1.56, 3, 1.5, wk cfilt 1.49}

!R assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 1.5
!       {m, 1.02, 10, 3.0, stg cfilt}

assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 1.1
assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 1.1
!       {s, 1.02, 13, 4.4, stg cfilt}

!S assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
!S assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
!       {w?, 0.77, 8, 4.4, med cfilt}

!amb/DL assign (segid="sbm1" and resid 5 and name hd*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 4.2
!amb/DL assign (segid="sbm2" and resid 5 and name hd*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 4.2
!       {vw, 1.56, 4, 1.5, wk cfilt 1.65}

assign (segid="sbm1" and resid 6 and name hb*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 6 and name hb*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 3.2
!       {w, 1.56, 10, 3.0, wk cfilt 1.65}, could be mostly intramolecular to A9hb*

!amb assign (segid="sbm1" and resid 87 and name hz) (segid="sbm2" and resid 13 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 87 and name hz) (segid="sbm1" and resid 13 and name hn) 1.8 0 4.2
!       {vw, 7.00?, 2, 0, amb}

!AMB
!art? assign (segid="sbm1" and resid Y and name h?) (segid="sbm1" and resid 13 and name hn) 1.8 0 ?
!art? assign (segid="sbm2" and resid Y and name h?) (segid="sbm2" and resid 13 and name hn) 1.8 0 ?
!       {w, 2.34, 4, ?}, Y= K28hd*, E49hb1, E72hb1

!NOTES 3D NOESY
!       (nh- 8.41ppm) hn67
!       noesy100- 248 118 29
!       F14 NN (hn50) 8.4ppm, could ovlp w/hn[67]- assumed f14hn-acd
!       I11 NN-2 (hn65) 8.4ppm, could ovlp w/hn[67]
!NOTES HNH (clvl=0.1): 119.68 (7) F14 and 120.73 D12





!Phe 14a
!Phe 14b - INTER
assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
!       {vw, 0.99, >10*, 2.9, amb}

!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 14 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 14 and name hd*) 1.8 0 4.2
!       {vw, 1.03, 3, 5.3, 4D}

!amb assign (segid="sbm1" and resid 87 and name hb*) (segid="sbm2" and resid 14 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 87 and name hb*) (segid="sbm1" and resid 14 and name hb*) 1.8 0 3.2
!       {w, 2.43, 4, 2.0, amb} not yet checked cfilt

!amb assign (segid="sbm1" and resid 87 and name hd*) (segid="sbm2" and resid 14 and name hb*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 87 and name hd*) (segid="sbm1" and resid 14 and name hb*) 1.8 0 4.2
!       {vw, 6.07, 2, 3.4, not ck cfilt}

!R assign (segid="sbm1" and resid 87 and name he*) (segid="sbm2" and resid 14 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 87 and name he*) (segid="sbm1" and resid 14 and name hd*) 1.8 0 3.2
!       {w, 6.50, 4, 4.8, 2D, not ck cfilt}

assign (segid="sbm1" and resid 87 and name hz) (segid="sbm2" and resid 14 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 87 and name hz) (segid="sbm1" and resid 14 and name hd*) 1.8 0 3.2
!       {w, 7.00, 3, 2D, have not ck'd cfilt}
        
!AMB
!amb assign (segid="sbm1" and resid 73/4 and name hb1/a) (segid="sbm1" and resid 14 and name ha) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 73/4 and name hb1/a) (segid="sbm2" and resid 14 and name ha) 1.8 0 3.2
!       {w, 3.33, ~8, 0}

!NOTES 3D NOESY: noesy100- ~244 117 31
!       V13 NN-1 ovlps diag
!       D12 NN-2 (hn64) 8.17ppm very weak but seems to be there
!NOTES 4D CN
!       an-4 or G66 4.15 in 3D and 4.17 in 4D, 13C goes w/G66 not an-4 sofrom another cube ?
!       Phe 14a (nh- 8.47ppm; n= 119.76) hn50 strgr of the pair 
!       Phe 14b (nh- 8.43ppm; n= 119.84) hn51





!His 15
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 219 106 35
!       bN-1 (hn50) 3.14ppm, (4/2), ovlps beta2
!       NN-2 (hn67) 8.4ppm, could ovlp NN-1 
!       (nh- 8.74ppm; n= 117.42) hn109 - VERY WEAK SIGNAL FOR 3D AND 4D





!Gln 16

!INTER

!AMB

!NOTES 3D NOESY: noesy100- 255 120 27
!       F14 NN-2 (hn50) 8.4ppm, (),could ovlp diag
!       (nh- 8.32ppm; n= 122.25) hn75; close in 15n/1H to hn74(E72)





!Tyr 17
!INTER
!amb assign (segid="sbm1" and resid 2 and name hb*) (segid="sbm2" and resid 17 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 2 and name hb*) (segid="sbm1" and resid 17 and name hb*) 1.8 0 3.2
!       {w, 2.06, 3, 2.0, amb} NO cfilt found near 2.65/40.6

!amb assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!       {b'', vw, 1.78, 3*, 1.0, amb} could be to 20hg1

!amb assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm2" and resid 17 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm1" and resid 17 and name he*) 1.8 0 3.2
!       {w?, 2.29, 11/~4, 3.4} 4D sees 2.20/29.4 could be to 34hg2 ??

!AMB
!amb assign (segid="sbm1" and resid ? and name hb2) (segid="sbm1" and resid 17 and name ha) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hb2) (segid="sbm2" and resid 17 and name ha) 1.8 0 3.2
!       {w, 1.82, 4, 0}, 12hg, 20hb*, 89hb2

!NOTES 3D NOESY (nh- 7.37ppm; n= 115.73) hn14
!       noesy100- 336 156 38
!       aN-2 (hn109) 5.15ppm, other signals are present in 4D CN at 5.1 that aren't H15
!NOTES 4D CN
!       aN-1 (hn75) 3.82ppm is only 1 contour
!       not all Y17 peaks optimize at one 15N value
!       Q16hg2 could alos be M79hb1





!Ser 18

!INTER

!AMB
!? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 18 and name hn) 1.8 0 ?
!? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 18 and name hn) 1.8 0 ?
!       {vw, 2.38, 6*, ?}, Q16hb1 2.41, E31hg* 2.35 (E31hg* not see pk @ 9.64), or Y17hb2?

!NOTES 3D NOESY: noesy100- 140 72 29
!       (nh- 9.64ppm; n= 121.37) hn112  vwk peak, may be multiple
!       seems to have mult peaks in NOESY 9.66, 9.63, 9.60
!       aN-4 (hn50) 3.49ppm, could ovlp beta
!NOTES 4D CN - too weak






!Gly 19
!INTER

!AMB
!amb/art assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
!       {vw, 2.38, 3*, 1.0, amb}, could be 16hb1 2.41 ?, 31hg* at 2.35

!NOTES 3D NOESY: noesy100- 280 132 51
!       S18 aN-1 (hn112) 3.9ppm, could ovlp alpha1
!       (nh- 8.02ppm; n= 107.28) hn1, may be multiple





!Arg 20

!INTER

!AMB
!amb/DL assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!amb/DL assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
!       {w, 2.22, 6, 1.0, cn}, 4D 2.22/28.8 and E34hb2 at 2.19/29.0, 3D sees 2.19; E4hb* & E49hb1 poss

!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
!       {vw, 2.09/31.0, 3, 0, cn, amb}, 31 hb2 not see 20hn and off in CS

!NOTES 3D NOESY: noesy100- 353 163 33
!       (nh- 7.17ppm; n= 118.63) hn38





!Glu 21
!INTER

!AMB

!NOTES 3D NOESY: noesy100- ~302 142/143 38
!       G22 NN (hn3) 8.3ppm, could ovlp N37 nn
!       (nh- 7.77ppm; n= 115.81) (hn15) - close N37 (hn13) in 1H and 15N





!Gly 22

!INTER

!AMB

!NOTES 3D NOESY: noesy100- 252 120 48
!NOTES 4D CN
!       (nh- 8.35ppm; n= 109.13) hn3
!       E21hb1 could also be K55hb1,E91hb1,K5hb*,M57hb2
!       E21hb2 could also be K55hb2,E91hb2,V52hb,V53hb,V80hb
!       E21hg* could also be E46hg*,E49hg2






!Asp 23

!INTER

!AMB
!amb/art assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
!       {vw, 4.69, 4*, 0, amb}

!NOTES 3D NOESY
!       (nh- 8.61ppm; n= 125.47) hn86
!       noesy100- 229 110 23
!       NN (hn) 8.57ppm, could ovlp hn86 
!NOTES 4D CN: Close to O1 in D1, so signal not so good





!Lys 24

!INTER

!AMB
!art? assign (segid="sbm1" and resid ? and name ?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 0.72-5, 1, 1.5, amb}, 40hd2* 0.72, 3hd2* 0.75, 44hd** 0.75, 77hg1*, 0.77

!art? assign (segid="sbm1" and resid ? and name ?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 7.08, 2*, 0} , could be 14hd* at 7.11

!art? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 2.22, ~5*, 0, amb}

!art? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 2.43, 1*, 0, amb}

!NOTES 3D NOESY: noesy100- 232 111 22
!       NN-1 (hn86) 8.6ppm,could ovlp hn106
!       beta-N-1 (hn86) ovlps hn86 (D23) from 15N plane one up
!NOTES 4D CN: ha only sidechain atom of K24 present





!His 25
!INTER

!AMB
!art? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 3.52, 3*, 0, amb} 

!amb assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 5.34, 7*, 0} , D69ha sees wk pk @ 9.10, K26ha sees vw pk @ 9.19 - ??

!NOTES 3D NOESY: noesy100- 184 90 35
!       (nh- 9.14ppm; n= 117.50) hn25 close to hn21 (E51) in 1H and 15N
!       K26 (NN) 7.71ppm, could ovlp E21(n-2) from next 15N plane, so use 6 ctrs vs. 9
!       8.57/7.11 are dispersive so intensity may be reduced
!       6.78/7.11 correspond to Q16 he22 and he21, both are present in 200 ms NOESY
!NOTES 4D CN: ha 7 ctrs in 4D 1 in 3D go with 4 ctrs






!Lys 26
!INTER

!AMB

!NOTES 3D: noesy100- 309 144 35 
!       H25 (NN-1) 9.17ppm, (9), 90, could also be F70; F70 has 7.11/7.30
!NOTES 4D CN
!       hb could also ovlp I11hb,Ihb
!       hd 5 at H=596, 3 at H=595, split difference and use 4 contours
!       hg1 could ovlp K5,K28,K55
!       hg2 could ovlp K33,K48
!       hd* could ovlp K48hd*
!NOTES 13C NOESY: 23hb1-26ha could also be 69hb2 (commented out above), but probably to 23hb1
!       33ha-26hb* could also be from s18b* or v8(ab)ha; 
!       viol!- now think above is 33ha-36hb, 36hb & K26hb* overlap
!       23hb1-26hg2 could also be intra to 26he2, which may be at 2.72(42.07)





!Leu 27
!INTER

!AMB
        
!NOTES 3D NOESY: noesy100- 223 107 31
!       ha missing in 3D; very weak in 200ms
!NOTES 4D NOESY: too weak, in solvent ridge





!Lys 28
!INTER

!AMB
!amb/art assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 3.82, 1*, 0}, 13ha 3.82, 16ha 3.82, 60ha 3.85, 29ha 3.77

!NOTES 3D NOESY: noesy100- 179 88 24
!       NN (hn89) 9.15ppm, vw(7), 91, nearly ovlps hn85
!NOTES 4D CN: L27 an >10 in 4D vw in 3D go with 5 ctrs




!Lys 29
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 188 92 21
!       NN-1 (hn) ppm, (), ovlps hn89
!NOTES 4D CN: ha NOEs fairly strong, the rest are weak
!NOTES 13C: K29ha close to S41(e)hb at 3.79(61.90) so could have some ambiguity





!Ser 30
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 166 83 40 
!NOTES 4D CN: none of the NOEs to K29 are in the 4D





!Glu 31
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 368 170 25





!Leu 32
!INTER
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!       {d', w, 1.00, ?, 5.8},  wk/amb cfilt at 1.00, 3hd1* could be in ridge of 4Dcc

!AMB
!art? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {d'', vw, 7.31, 1, 3.9} 76h?

!NOTES 3D NOESY: noesy100- 249 118 27





!Lys 33

!INTER

!AMB

!NOTES 3D NOESY: noesy100- 278 131 31
!       NN-2 (hn84) 7.0ppm, (), could ovlp NN





!Glu 34
!INTER

!AMB
!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 34 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 34 and name hn) 1.8 0 3.2
!       {w, 2.07, 5, 0, cn}, seen in 4Dcn, but not clear in 3D

!NOTES 3D NOESY: noesy100- 375 173 34





!Leu 35
!INTER
!S assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 2.4
!S assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 2.4
!       {d<, mw, 1.02, 7, 5.8, m/w? cfilt}

!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.5
!       {d<, mw, 0.76, 13ov, 5.8, stg cfilt}    ovlps 35hg

!AMB

!NOTES 3D NOESY: noesy100- 268 127 28
!NOTES 4D CN
!       L32ha could also be L44, M57, E91 ha's
!       L35ha could also overlap Q50ha, Q71ha
!       L35bn-1 could overlap E49hb1, E72hb1






!Ile 36
!art? assign (segid="sbm1" and resid 2 and name ha) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 2 and name ha) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 4.2
!       {vw, 4.05, 2, 1.5}

!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 3.2
!       {w, 0.71, 6, 4.4, stg cfilt}    vios w/ sani

!art/SD? assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 4.2
!art/SD? assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 4.2
!       {vw, 0.64, 3, 4.4, wk cfilt}

!amb assign (segid="sbm1" and resid 47 and name hd*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 47 and name hd*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 3.2
!       {w, 0.92, 4, 3.0, cfilt?} this peak tp 47hg2* close in CS to 36hg2*

!AMB

!NOTES 3D NOESY: noesy100- 235 112 29
!NOTES 4D CN: V56hg2 signal doesn't max at H=522





!Asn 37
!INTER
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 37 and name ha) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 37 and name ha) 1.8 0 4.2
!       {vw, 0.78, 11, 2.9, med cfilt} vwk b/c no cfilt in L3hd2* strip, but med 37ha in 3hd2* plane

!AMB
!amb assign (segid="sbm1" and resid ? and name hg*) (segid="sbm1" and resid 37 and name ha) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name hg*) (segid="sbm2" and resid 37 and name ha) 1.8 0 4.2
!       {w, 2.15, 3, 1.0}

!amb assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 1.78, 3, 1.0, cn} 4D gives 1.78/40.96: L3hb2 at 1.78/41.5; L44hb* at 1.78/40.5

!NOTES 3D NOESY: noesy100- 300 141 38






!Asn 38
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 255 121 39
!NOTES 4D CN: N37ha could also be E21ha
!no good evidence for 35ha-38hb1/2 NOE, but assigned 38hb2-35ha
!dont see 41hb*-38ha or vice versa, could be b/c 38ha at carrier frequencey





!Glu 39
!INTER
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!       {w, 0.78, 5, 2.9, amb} V77hg1*, I36hg2*,47hg2, 44hd  also at ~0.77 
!       amb 980107-acd

!AMB
!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 4.09, 9*, 0}

!amb assign (segid="sbm1" and resid ? and name hg?) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hg?) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
!       {w, 2.35, 4, ?, ncn} E31,E51,E58hg1/2,E62,E45hg2,E67hg1,E72hg1

!amb assign (segid="sbm1" and resid ? and name hb?) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hb?) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
!       {w, 2.09, 5, ?, ncn} 51hb*, Q16hb2,Q71hb*,Q50hb1,E2hb*,E51hb*,M7hb2

!3D NOESY: noesy100-  184 90 39
!4D CN: hb1? Wk signal at 2.41, 30.32 which could ovlp hg2 in 3D
!13C: 39hb*-36ha assigned, dont see 36ha-39hb*





!Leu 40
!INTER
!amb assign (segid="sbm1" and resid 4 and name ha) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 4 and name ha) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
!       {d>, w, 3.26, 3, no cfilt}

assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 4.2
!       {d<, vw, 1.21, 3, wk cfilt 1.27}

!art? assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
!       {d>, w, 1.21, 4, amb no cfilt}


!AMB
!art? assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 2.65, 4*, 1.0, amb}, could also be 23hb2 2.62, 17hb* 2.65, 54hb* 2.65, 14hb2 2.68 ??

!NOTES 3D NOESY: noesy100- 298 139 33
!Dont see 40hb*-37ha or 37ha-40hb*





!Ser 41d
!INTER
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 41 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 41 and name hn) 1.8 0 3.2
!       {w, 0.75, 3, 2.9, amb} amb 980107 b/c 40hd2* 0.75 is closer for test14b structures by 2A

!AMB
!amb assign (segid="sbm1" and resid ? and name hn) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name hn) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 8.33, 5*, 0}, 7hn, 38hn, F43hn, or L44hn ??

!?!assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!?!assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 1.73-5, 8*, 0}, too many choices - all 41 multiples see it

!NOTES 3D NOESY: noesy100- 394 181 44
!       (nh- 6.70ppm; n= 111.79) hn97  mult peak with 98/99

!Ser 41e (nh- 6.71ppm; n= 112.27) hn98
!NOTES 3D NOESY: noesy100- 393 ~181 43
!       7.41 is dispersive
!NOTES 4D CN: overlaps Ser 41d

!Ser 41f (nh- 6.78ppm; n= 112.75) hn99
!NOTES 3D NOESY: noesy100-  387 ~178 43
!       7.41 is dipsersive
!NOTES 4D CN: Ser41f missing or too weak 





!His 42d
!INTER

!AMB
!M assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
!       {vw, 0.74, 4*, ?} , too many choices

!NOTES 3D NOESY: noesy100- 135 70 27

!His 42e (nh- 9.57ppm; n= 122.25) hn105
!NOTES 3D NOESY: noesy100- 148 75 28

!His 42f (nh- 9.46ppm; n= 121.37) hn100
!NOTES 3D NOESY: noesy100- 157 79 29





!Phe 43d
!INTER
!amb assign (segid="sbm1" and resid 4 and name ha) (segid="sbm2" and resid 43 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 4 and name ha) (segid="sbm1" and resid 43 and name hd*) 1.8 0 3.2
!       {w, 3.19, 3, 2.4}

!RS/SD? assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 4.2
!RS/SD? assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 4.2
!       {vw, 0.92, 1, 5.4} 43hz and 43he* assigned to 8hg1*

assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 4.2
!       {vw, 0.92??, 2, 5.4}

!art? assign (segid="sbm1" and resid 14 and name he*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 14 and name he*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 3.2
!       {w, 6.24, 4, 4.8}

!AMB

!NOTES 3D NOESY: noesy100- 242 116 25
!       ha dispersive

!Phe 43e (nh- 8.33ppm; n= 123.78) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26

!Phe 43f (nh- 8.06ppm; n= 123.22) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26





!Leu 44d
!INTER

!AMB

!43hn - 44hn assign weak b/c may overlap w/hn[115]

!NOTES 3D NOESY: noesy100- ~254 ~120 39
!       alpha-  4.04 ppm (8) ~279 ovlps N38 an-4[9/31] & M7 an-4[8/70]
!       beta-   1.75 ppm (10) 363 ovlps M7 bn-1[8/83]
!       NN-1 (hn102) 8.50ppm, (9/2), 115 ovlps nn[43]

!Leu 44e (nh- 8.28ppm; n= 115.41) hn12 
!NOTES 3D NOESY: noesy100- ~257 ~122 39
!       NN-1 (hn103) 8.33ppm, (), could ovlp hn12

!Leu 44f (nh- 8.15ppm; n= 115.33) hn11
!NOTES 3D NOESY: noesy100- 268 ~128 39
!       NN-1 (hn123)8.06ppm, (5), 131 nearly ovlps hn11
!NOTES 4D CN: too weak and overlapped




        
!Glu 45
!INTER

!AMB
!amb/art? assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 4.68, 5, 0, cn}, chem shift 84ha not in 3D; could be 42ha as assigned

!NOTES 3D NOESY: noesy100- 338 157 33

!Glu 45e (nh- 7.35ppm; n= 118.63) hn36
!NOTES 3D NOESY: noesy100- 338 157 33
!       NOE to 8.15 verifies that d/f overlap

!Glu 45f (nh- 7.32ppm; n= 118.63) hn37
!NOTES 3D NOESY: noesy100- 340 159 33
!       NN-2 (hn103) 8.3ppm, (), could ovlp nn-1!





!Glu 46d
!Glu 46e 
!Glu 46f 
!INTER

!AMB
!amb assign (segid="sbm1" and resid C and name hb?) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid C and name hb?) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
!       {m, 1.97, 9, 0, cn} , E91hb1, 5hb*, 55hb*, 31hb2

!amb/art? assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
!       {vw, 1.10, 6*, 1.0}, could be 80hg1* at 1.10; 47hg12 at 1.07

!amb assign (segid="sbm1" and resid  and name h?) (segid="sbm1" and resid 46 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid  and name h?) (segid="sbm2" and resid 46 and name hn) 1.8 0 ? 
!       {w, 1.78, 5, , }, 44hg, 47hb, or 47hg11

!NOTES 3D NOESY: noesy100- 313 ~146 32
!       NN (hn116) 7.82ppm, (8/2), ~140 nearly ovlps hn45
!       beta-N-1 (hn36) 2.22ppm, (10/2), could ovlp beta





!Ile 47
!INTER

!AMB
!art? assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
!       {vw, 3.83, 2, 1.5}

!NOTES 3D NOESY: noesy100-302 141 28 (values from HOHAHA-HSQC)
!       hn too weak to observe in 3D or 4D

!Ile 47e? (nh- 7.81ppm) N= 122.25 hn116  very weak peak
!NOTES 4D CN: too weak





!Lys 48 
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 217 105 20
!       an-1 and he could overlap
!NOTES 4D CN: too weak





!Glu 49
!INTER

!AMB
!art? assign (segid="sbm1" and resid ? and name hn) (segid="sbm1" and resid 49 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name hn) (segid="sbm2" and resid 49 and name hn) 1.8 0 4.2
!       {vw, 7.27, 7*, 0, amb}

!amb/art? assign (segid="sbm1" and resid 46 and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 46 and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 4.2
!       {vw, 4.61, 2, 0, cn}

!assign (segid="sbm1" and resid X and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid X and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, 4.23, 3, 0, cn}, X= A6,A9,E21,N37 ha's; based on 3D NOESY probly goes with K55

!art? assign (segid="sbm1" and resid B and name hb2) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!art? assign (segid="sbm2" and resid B and name hb2) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, 1.65, 4, 0} , B= K28hb2, K33hb2 ?? or could be to L55hn??

!NOTES 3D NOESY: noesy100- 304 ~141 31
!       NN (hn88) 8.5ppm, , ~113 ovlps nn-1
!       NN-2 (hn116) 7.8ppm, (), could ovlp hn59
!NOTES 4D CN: plane overlaps K55, so any NOEs from the CN could be to K55hn





!Gln 50
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 237 113 22
!NOTES 4D CN: close to D23 in H and N, baseline troulbes at N=11, h=515-525





!Glu 51
!INTER

!AMB
!art? assign (segid="sbm1" and resid X and name hb?) (segid="sbm1" and resid 51 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid X and name hb?) (segid="sbm2" and resid 51 and name hn) 1.8 0 4.2
!       {vw, 2.79, 2, 0, ncn}, X= N37hb1, N38hb2, F76hb2 - dont like any

!NOTES 3D NOESY: noesy100- 184 90 36
!       NN-2 (hn59) 7.71ppm, (6), 144 ovlps hn[25]H25 nn[27]
!       beta-N-1 (hn88) 1.9ppm, (), could ovlp beta, beta and beta-1 carbons also overlap





!Val 52
!INTER
!amb assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm2" and resid 52 and name hg1*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm1" and resid 52 and name hg1*) 1.8 0 3.2
!       {g', w, 2.13, 4, 3.9}, wk cfilt but 52hb at 2.13 also

!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm2" and resid 52 and name hg1*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm1" and resid 52 and name hg1*) 1.8 0 4.2
!       {g', vw, 1.26, 3, vw cfilt 1.27}

!AMB

!NOTES 3D NOESY: noesy100- 365 168 34





!Val 53
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 387 178 32
!       beta-N-1 (hn2.0) 2.0ppm, (10/2),could ovlp beta, ovlps in Carbon as well




!Asp 54
!INTER

!AMB
!art? assign (segid="sbm1" and resid 76 and name he*) (segid="sbm1" and resid 54 and name hn) 1.8 0 6.6
!art? assign (segid="sbm2" and resid 76 and name he*) (segid="sbm2" and resid 54 and name hn) 1.8 0 6.6
!       {vw, 7.30, 7*, 2.4}, shoulder of bigger peak

!NOTES 3D NOESY: noesy100- 227 108 31
!       V52 alpha-N-2 (hn34) 3.66ppm, (9/2), 293 could ovlp an-4
!       Q50 alpha-N-4 (hn88) 3.66ppm, (9/2), 293 could ovlp an-2
!NOTES 4D CN: close to O1 in D1





!Lys 55
!INTER

!AMB
!amb assign (segid="sbm1" and resid X and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid X and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
!       {w, 4.23, 3, 0, cn} , X= A6,A9,E21,N37 ha's

!amb assign (segid="sbm1" and resid B and name hb2) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid B and name hb2) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
!       {w, 1.65, 4, 0} , B= K28hb2, K33hb2 ??

!NOTES 3D NOESY: noesy100- 302 141 31
!NOTES 4D CN: plane overlaps E49, so NOEs from 4D CN could be to E49 instead





!Val 56
!INTER

!AMB
!amb/DL assign (segid="sbm1" and resid 48 and name hd*) (segid="sbm1" and resid 56 and name hg?*) 1.8 0 3.2
!amb/DL assign (segid="sbm2" and resid 48 and name hd*) (segid="sbm2" and resid 56 and name hg?*) 1.8 0 3.2
!       {w, 1.42, 6, 2.5} inter?

!amb assign (segid="sbm1" and resid ? and name hb1) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hb1) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
!       {w, 3.19, 3, 1.5}

!art? assign (segid="sbm1" and resid X and name ha) (segid="sbm1" and resid 56 and name hn) 1.8 0 3.2
!art? assign (segid="sbm2" and resid X and name ha) (segid="sbm2" and resid 56 and name hn) 1.8 0 3.2
!       {w, 4.67, 3, 0, ncn}, X= N38, H90 ha's; 2 ctrs in 4D 6 in 3D go with 3; but dont like either

!NOTES 3D NOESY: noesy100- 278 131 27
!       E58 NN+2 (hn39) 8.27ppm, (), could ovlp nn
!       V52 alpha-N-4 (hn34) 3.66ppm, (10/2), ~293, could ovlp ha





!Met 57
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 256 ~121 37
!       E58 NN (hn39) 8.27ppm, (>10/2), ~123 ovlps hn19
!       V56 beta-N-1 (hn80) 2.33ppm, (10/2), ovlps hb2 in H and C




!Glu 58
!INTER


!AMB
!amb assign (segid="sbm1" and resid ? and name hb2) (segid="sbm1" and resid 58 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hb2) (segid="sbm2" and resid 58 and name hn) 1.8 0 3.2
!       {w, 1.67, 5, 1, ncn} 

!art? assign (segid="sbm1" and resid ? and name hn) (segid="sbm1" and resid 58 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name hn) (segid="sbm2" and resid 58 and name hn) 1.8 0 4.2
!       {vw, 7.44, 3*, 0, amb}, 88hn not see 8.27

!amb  assign (segid="sbm1" and resid Z and name hb*) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
!amb  assign (segid="sbm2" and resid Z and name hb*) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
!       {m, 2.22, 9, 1, ncn} , Z= V8, K29,E45 hb's - dont like any

!NOTES 3D NOESY: noesy100- 260 123 33
!NOTES 4D CN
!       M57 NN-1 (hn19) 8.30ppm, (), could ovlp hn39
!       T59 NN (hn18) 8.04ppm, (12), 132 could ovlp nn-2[80]





!Thr 59
!INTER

!AMB
!art? assign (segid="sbm1" and resid A and name h?) (segid="sbm1" and resid 59 and name hn) 1.8 0 ?
!art? assign (segid="sbm2" and resid A and name h?) (segid="sbm2" and resid 59 and name hn) 1.8 0 ?
!       {m, 1.65, 7, ?, ncn} , A=  A6hb*,A9hb*, 6 ctrs in 4D 8 in 3D go with 7 - dont like any

!NOTES 3D NOESY: noesy100- 281 132 37
!       NN-1 (hn39) 8.2ppm, (14), 123 could ovlp nn-2[19]
!       NN-2 (hn19) 8.3ppm, (14/2), could ovlp nn-1[39]






!Leu 60
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 298 140 29
!       D61 NN (hn20) 7.7ppm, (11), ovlps L60 hn[68]





!Asp 61
!INTER

!AMB
!art? assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {vw, 4.66/?, 4*, 0, amb}, could be SD or possibly noise fm carrier (4.68)

!art? assign (segid="sbm1" and resid Y and name h?) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.5?
!art? assign (segid="sbm2" and resid Y and name h?) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.5?
!       {m, 2.09/31.5, 6, 0, ncn} , Y= M0hb missing,E21hg,E46hg,E49hg; may not be in this plane - dont like any

!NOTES 3D NOESY: noesy100- 304 142 36
!       NN-1 (hn68) 7.81ppm, (25/3), could ovlp D61 hn20
!       NN (hn53) 7.78ppm, (25/3), could ovlp D61 hn20  





!Glu 62
!INTER

!AMB
!art? assign (segid="sbm1" and resid 38 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 38 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 4.2
!       {vw, 4.66, 2, 0, cn}, 90ha also at 4.66, neither make sense-artifact at 1H carrier (4.66) ?

!art? assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 62 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 62 and name hn) 1.8 0 4.2
!       {vw, 3.17, 4*, 1.0, amb}

!amb assign (segid="sbm1" and resid Y and name hb?) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.5?
!amb assign (segid="sbm2" and resid Y and name hb?) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.5?
!       {m, 2.66, 8, ?, ncn}, Y= F14,Y17,D54,F70 hb's; C=39.82 - dont like any

!NOTES 3D NOESY: noesy100- 301 141 32
!       NN-1 (hn20) 7.74ppm, (), ovlps E62 hn53
!       NN-2 (hn68) 7.81ppm, (), ovlps E62  hn53





!Asp 63
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 350 162 34 
!       E62 NN-1 (hn53) 7.79ppm, (14/2), 141 could ovlp nn-2[20]
!       D61 NN-2 (hn20) 7.74ppm, (14/2), 141 could ovlp nn-1[53]





!Gly 64
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 290 136 49
!       G66 NN+2 (hn4) 8.09ppm, (), could ovlp nn





!Asp 65
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 274 129 38
!       NN (hn4) 8.09ppm, (24/2), could ovlp hn16 





!Gly 66
!INTER

!AMB
!amb assign (segid="sbm1" and resid ? and name hb) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name hb) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
!       {vw, 2.13-16, 3ov, 1.0} 62hb* 2.11, 58hb* 2.13, 49hg1/b1 2.13, or 32hb1 2.16

!NOTES 3D NOESY: noesy100- 274 129 47
!       D65 NN-1 (hn16) 8.09ppm, (), ovlps hn4





!Glu 67
!INTER

!AMB
!SD? assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 67 and name hn) 1.8 0 ? 
!SD? assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 67 and name hn) 1.8 0 ? 
!       {vw, 5.37-40, ~8*, 0, amb} 26ha or 69ha - both seem too far away

!NOTES 3D NOESY: noesy100- 241 115 33
!       D65 NN-2 (hn16) 8.09ppm, (), could ovlp nn-1





!Cys 68
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 164 82 31
!       X/Y= R20hg1,hg2 not in 4D NOESY, also observed for G66
!NOTES 4D CN
!       K26ha 4 ctrs in 4D 9* in 3D go with 2
!       K28ha 6ctrs in 4D 3 in 3D go with 4





!Asp 69
!INTER

!AMB
!amb assign (segid="sbm1" and resid 88/14 and name he*/z?) (segid="sbm1" and resid 69 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 88/14 and name he*/z?) (segid="sbm2" and resid 69 and name hn) 1.8 0 ?
!       {vw, 7.33, 5*, 2.4} F14 7.30, F71 he21 7.32 but looks too far as does 76 ring (~7.27 and ~7.32)

!? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
!? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
!       {vw, 5.48, 3*, 0} unassigned peak

!NOTES 3D NOESY: noesy100- 233 111 27





!Phe 70  
!INTER
!assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
!       {vw, 0.59, 3*} 82hg2*-71hn assigned so could be SD?
!for test_rama3 structures (10): Average=7.145 Angtroms, stand. dev.=0.6799, min= 5.731, max= 7.841

!AMB {DJW removed}  

!NOTES 3D NOESY: noesy100- 181 89 32





!Gln 71
!INTER
assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
!       {w, 0.59, 3} 82hg2*, 36hd*, 35d1*, or 27hd** ???
!for test_rama3: Average=6.007 Angtroms, stand. dev.=0.4205, min= 5.1, max= 6.743

!amb assign (segid="sbm1" and resid 88 and name he*) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 88 and name he*) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
!       {vw, 7.14, 4*, amb} could be F70hz 7.12, F14he* and F73he* 7.11

!AMB
!amb assign (segid="sbm1" and resid 70/73 and name he/d*) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 70/73 and name he/d*) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
!       {vw, 6.92, 8*, 2.4} 73hd* closer in CS, and 73hd* at 6.92 for 73h

!? assign (segid="sbm1" and resid 39 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
!? assign (segid="sbm2" and resid 39 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
!       {vw, 4.83, 5*, 0, ncn}

!NOTES 3D NOESY: noesy100- 288 135 35
!       D69 NN-2 (hn78) 8.58ppm, (4/2), 110 could ovlp nn+2
!       F73 NN+2 (hn72) 8.62ppm, (4/2), 110 could ovlp nn-2





!Glu 72
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 254 121 28
!       M74 NN+2 (hn32) 8.00ppm, () could ovlp nn-1





!Phe 73
!INTER

!AMB 

!NOTES 3D NOESY: noesy100- 229 110 29
!       Q71 NN-2 (hn28) 7.93ppm, (), could ovlp nn
!NOTES 4D CN: close to O1 in D1 so intensity greatly attenuated





!Met 74
!INTER
!amb/R assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 74 and name he*) 1.8 0 4.2
!amb/R assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 74 and name he*) 1.8 0 4.2
!       {w, 0.92, >12ovlp, 4.4, wk cfilt at 1.00}

assign (segid="sbm1" and resid 7 and name he*) (segid="sbm2" and resid 74 and name he*) 1.8 0 1.5
assign (segid="sbm2" and resid 7 and name he*) (segid="sbm1" and resid 74 and name he*) 1.8 0 1.5
!       {m, 2.06, 13, 3.0, md cfilt}    med as both intra and inter
! Dist over 10 (test_rama3) strucs intra: Average=5.324 Angtroms, stand. dev.=0.4607, min= 4.231, max= 6.081
! Dist over 10 (test_rama3) strucs inter: Average=5.691 Angtroms, stand. dev.=0.7689, min= 4.542, max= 6.957

assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm2" and resid 74 and name he*) 1.8 0 2.4
assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm1" and resid 74 and name he*) 1.8 0 2.4
!       {mw, 1.00, 16, 4.4, med cfilt?} mw b/c some intra contribution from model

assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
!       {w, 3.90, 3, 2.5, wk cfilt 3.99}

!AMB
!amb/DL assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!amb/DL assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 0.78, 3*, 2.9, amb}, probably 77hg1* at 0.77

!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
!       {w, 7.38/130.0, 3, no cfilt}
        
!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
!       {w, 7.09/131.6, 2, 1.5, no cfilt}, 73hz, 14he*, 88h?

!NOTES 3D NOESY: noesy100- 282 133 34
!       F76 NN+2 (hn23) 7.99ppm, (), could ovlp M74 hn32





!Ala 75

!INTER
!amb assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 3.2
!       {w, 3.66-8?, 6ov?, 1.0}

!AMB
!?!assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 75 and name hb*) 1.8 0 4.2
!?!assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 75 and name hb*) 1.8 0 4.2
!       {vw, 7.24, 1, 1.5, 4d} lloks far on model but could be

!art? assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {vw, 0.91, 2*, 1.5, amb}

!amb assign (segid="sbm1" and resid  and name h) (segid="sbm1" and resid 75 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid  and name h) (segid="sbm2" and resid 75 and name hn) 1.8 0 ? 
!       {vw, 7.33, 6*, , amb} 14hz 7.30, 76h? 7.32, 71he21 7.32, 88h ring? 7.33

!NOTES 3D NOESY: noesy100- 294 138 22
!       M74 NN-1 (hn32) 8.00ppm, (14/2), 133 ovlps nn
!       F76 NN (hn23) 7.99ppm, (14/2), 133 ovlps nn-1





!Phe 76
!INTER

!AMB
!amb assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
!       {vw, 2.52, 7*, 1.0, amb} could be inter?

!NOTES 3D NOESY: noesy100- 283 133 35
!       ha vw in 3D NOESY and 10 ctrs in 4D go with 5 ctrs





!Val 77

!INTER
!amb assign (segid="sbm1" and resid 3 and name hg) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hg) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 4.2
!       {vw, 1.49, 3, 1.5, amb, wk cfilt}       amb 980108 off in CS for 3hg

assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 2.4
assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 2.4
!       {mw, 0.92, 11ov?, 4.4, med cfilt}

!amb/R assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 3.2
!       {w, 0.65, 8, 4.4, amb} off in CS for 3hd2* or 40hd2*, 40hd2* may contribute

assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
!       {w, 0.71/26.8, 7, 4.4, amb, wk cfilt}

!amb/R assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
!       {w, 0.92, 7, 4.4, amb, wk cfilt}

assign (segid="sbm1" and resid 7 and name he*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 1.5
assign (segid="sbm2" and resid 7 and name he*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 1.5
!       {m, 2.06, ~12, 3.0, med cfilt}

!AMB
!art/SD? assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!art/SD? assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 4.12, 9*, 0, cn} 10 looks too far

!art? assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 2.49, 3*, 1.0} 10hb* looks too far

!NOTES 3D NOESY: noesy100- 244 116 35
!       A75 NN-2 (hn87) 7.8ppm, (5/2), 139 could ovlp nn+2 
!       M79 NN+2 (hn79) 7.8ppm, (5/2), 139 could ovlp nn-2





!Ser 78
!INTER
!AMB
!amb assign (segid="sbm1" and resid x and name h) (segid="sbm1" and resid 78 and name hn) 1.8 0 4.7
!amb assign (segid="sbm2" and resid x and name h) (segid="sbm2" and resid 78 and name hn) 1.8 0 4.7
!       {w, 0.83, 4, , cn} 0.83/24.18 in 4Dcn: nothing matches well, V53hg2, I47hg, L44hd; 
!       1 ctr in 4D 8 ctrs in 3D go with 4 - dont like any

!NOTES 3D NOESY: noesy100- 228 109 32
!       M79 NN (hn79) 7.85ppm, (12), 139 could ovlp nn+2





!Met 79
!INTER
assign (segid="sbm1" and resid 71 and name he2#) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 71 and name he2#) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!       {vw, 7.32, 8*, 0} 71he21, 88h?, 45hn, 76h?, 17d*, 14hz ??
!       {vw, 6.70, 3*, 0} 17he*, 41hn, or 71he22 ??

!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
!       {w, 1.21, 5, 1.5, amb} could have intra contirbution

!AMB
!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 79 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 79 and name he*) 1.8 0 4.2
!       {vw, 0.93/24.1, 2, 3.0} 53hg2* not see 79he*

!NOTES 3D NOESY: noesy100- 297 139 27
!       V80 NN (hn22) 7.80ppm, (25/2), ~139 could ovlp M79 hn79





!Val 80
!INTER

!AMB
!art? assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 8.6
!art? assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 8.6
!       {vw, 7.17, 1, 4.4}

!NOTES 3D NOESY: noesy100- 298 139 36
!       M79 NN-1 (hn79) ppm, (22/2), ~139 ovlps V80 hn22
!       T81 NN+2 (hn) ppm, (), could ovlp hn22
!NOTES 4D CN: M79 an-1 could also be R20, F88





!Thr 81
!INTER
assign (segid="sbm1" and resid 7 and name he*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 7 and name he*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 1.5
!       {m, 2.06, >10, 3.0, med cfilt}

!amb assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
!       {w, 2.06, 5, wk cfilt}  amb b/c 8hg1 close to 81hg2 in CS and maxes in other plane

!amb assign (segid="sbm1" and resid 8 and name ha) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 8 and name ha) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
!       {w, 3.48, 6, 1.5, NO cfilt?}    amb b/c 8hg1 close to 81hg2 in CS

!amb assign (segid="sbm1" and resid 8 and name hb) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 8 and name hb) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
!       {w?, 2.13, 13, 1.5, wk cfilt}   amb - off in 1H ppm for V8

!amb assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
!       {w?, 1.21, ~15 max other plane} cfilt at 1.23   amb b/c 8hg1 close to 81hg2 in CS

assign (segid="sbm1" and resid 11 and name hd*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name hd*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
!       {w, 0.07, 9, no cfilt?} amb b/c 8hg1 close to 81hg2 in CS

!AMB
!amb assign (segid="sbm1" and resid 53/8 and name hg?*) (segid="sbm2" and resid 81 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 53/8 and name hg?*) (segid="sbm1" and resid 81 and name hn) 1.8 0 4.2
!       {vw, 0.96, 8&3, 1.5, cn} looks real in 4D at 0.96/21.4

!amb/art? assign (segid="sbm1" and resid 73 and name hz) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 73 and name hz) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 4.2
!       {vw, 7.02, 1, 1.5}

!NOTES 3D NOESY: noesy100- ~270 ~127 38 
!       V80 NN-1 (hn22) 7.80ppm, (10/3), ~139 could ovlp nn and nn-2
!       T82 NN (hn111) 7.87ppm, (10/3), ~139 could ovlp nn-1/-2
!       M79 NN-2 (hn79) 7.83ppm, (10/3), ~139 could ovlp nn and nn-1
!NOTES 4D CN
!       V80 aN-1 (hn22) and V77 aN-4 (hn29) 3.4ppm, ovlp @ C=67.23; could also be I11 or V53
!       S78an-3 could also be S41ha,hb or I47hb





!Thr 82
!INTER
!amb/art assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 4.2
!       {vw, 6.17, 2ovlp, 4.4, cfilt at 6.30}

assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 1.5
!       {m, 6.31, 8, 3.9, cfilt at 6.34}

!AMB

!NOTES 3D NOESY: noesy100- 293 137 45
!       there was some uncertainty about the assignment of ha and hb however a unique
!               noe was observed for A83 to 3.79,68.38 consistent with the current 
!               assignment of the ha and hb for T82
!       M79 aN-3 (hn79) 3.96ppm, vw(9), ~282 could ovlp an-4; strgr at 8.6ppm 
!       S78 aN-4 (hn49) 3.96ppm, vw(9), ~282 could ovlp an-3; strgr at 8.6ppm
!vw pk 100ms NOESY looks like two peaks 7.88/7.86




!Ala 83
!INTER

!AMB
!inter?!assign (segid="sbm1" and resid 6 and name hb*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 1.5
!inter?!assign (segid="sbm2" and resid 6 and name hb*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 1.5
!       {m?, 1.56, >15, 3.0}


!NOTES 3D NOESY: noesy100- 347 160 29
!       ha dispersive in 3D NOESY; hb 17 ctrs in both expts so 9 ctrs used for ha





!Cys 84
!INTER






!His 85?  
!INTER

!AMB
!assign (segid="sbm1" and resid  and name hn) (segid="sbm1" and resid 85 and name hn)
!assign (segid="sbm2" and resid  and name hn) (segid="sbm2" and resid 85 and name hn)
!       NN+2 (hn122) 8.61ppm, vw(), ~110
 
!(nh- 8.35ppm) hn119
!       seems to be multiple 8.35, 8.34, 8.33
!       nn region differs a little between 100 and 200 ms
!
!noesy100- ~254 ~121 48
!alpha?-  3.68 ppm () ~292 ovlps has[3], could be 3.8 instead 
!beta1-   2.16 ppm () 348 ovlps peak from G22(hn3)
!beta2-   1.89 ppm () 358 ovlps peak from G22





!Glu 86?
!INTER
!AMB
!(nh- 8.01ppm) hn107 dispersive amide in 100ms close to E91 in 1H and 15N
!noesy100- 281 ~132 20
!alpha-  4.36 ppm () missing in NOESY, present in TOCSY
!beta1-  2.22 ppm vw(8) 346 close to negative peak
!beta2-  1.86 ppm (4) 359
!gamma1-  2.57 ppm vw(9) 340
!gamma2-  2.38 ppm vw(6) 333 close to negative peak






!Phe 87
!INTER
!amb assign (segid="sbm1" and resid 14 and name hb*) (segid="sbm2" and resid 87 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 14 and name hb*) (segid="sbm1" and resid 87 and name he*) 1.8 0 3.2
!       {w, 2.71, 4}

assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm2" and resid 87 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm1" and resid 87 and name he*) 1.8 0 3.2
!       {w, 6.24, 5}

!amb assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm2" and resid 87 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm1" and resid 87 and name he*) 1.8 0 3.2
!       {w, 3.24, 4}

assign (segid="sbm1" and resid 70 and name hb*) (segid="sbm2" and resid 87 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 70 and name hb*) (segid="sbm1" and resid 87 and name he*) 1.8 0 3.2
!       {w, 2.61, 4}

assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm2" and resid 87 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm1" and resid 87 and name hd*) 1.8 0 4.2
!       {w, 6.31, 3}

assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm2" and resid 87 and name he*) 1.8 0 2.4
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm1" and resid 87 and name he*) 1.8 0 2.4
!       {mw, 6.33, 6}

assign (segid="sbm1" and resid 70 and name he*) (segid="sbm2" and resid 87 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name he*) (segid="sbm1" and resid 87 and name hd*) 1.8 0 4.2
!       {w, 6.95, 3}

!amb/sani assign (segid="sbm1" and resid 71 and name ha) (segid="sbm2" and resid 87 and name he*) 1.8 0 4.2
!amb/sani assign (segid="sbm2" and resid 71 and name ha) (segid="sbm1" and resid 87 and name he*) 1.8 0 4.2
!       {vw, 3.55, 2}

!AMB
!assign (segid="sbm1" and resid  and name hn) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid  and name hn) (segid="sbm2" and resid 87 and name hn)
!       NONE NN+2 (hn) ppm, (),

!assign (segid="sbm1" and resid  and name hn) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid  and name hn) (segid="sbm2" and resid 87 and name hn)
!       NONE NN-2 (hn) ppm, (),

!assign (segid="sbm1" and resid  and name ha) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid  and name ha) (segid="sbm2" and resid 87 and name hn)
!       NONE alpha-N-1 (hn) ppm, (),

!assign (segid="sbm1" and resid  and name ha) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid  and name ha) (segid="sbm2" and resid 87 and name hn)
!       NONE alpha-N-3 (hn) ppm, (),
 
!assign (segid="sbm1" and resid  and name ha) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid  and name ha) (segid="sbm2" and resid 87 and name hn)
!       NONE alpha-N-4 (hn) ppm, (), 

!(nh- 8.61ppm) hn122
!noesy100- 229 ~109 25 
!alpha-  3.96 ppm (4) 282
!beta1-  2.00 ppm (5) 354
!beta2-  1.86 ppm (5) 359 could ovpl b2n-1
!??in tocsy- 1.56 ppm (3)
!





!Phe 88
!INTER
assign (segid="sbm1" and resid 11 and name hg2*) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 11 and name hg2*) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
!       {vw, 0.15, 4*, amb}

assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm2" and resid 88 and name he*) 1.8 0 1.5
assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm1" and resid 88 and name he*) 1.8 0 1.5
!       {m, 6.27, ~10, 2Droe, amb}

!amb assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm2" and resid 88 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm1" and resid 88 and name he*) 1.8 0 4.2
!       {vw, 3.25, 2, 2Droe, amb}

assign (segid="sbm1" and resid 70 and name he*) (segid="sbm2" and resid 88 and name he*) 1.8 0 2.5
assign (segid="sbm2" and resid 70 and name he*) (segid="sbm1" and resid 88 and name he*) 1.8 0 2.5
!       {s, 6.96, >10, 2Droe, amb therefore lower category, DJW}

!amb assign (segid="sbm1" and resid 74 and name he*) (segid="sbm2" and resid 88 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 74 and name he*) (segid="sbm1" and resid 88 and name he*) 1.8 0 3.2
!       {w, 1.64, ~3, 2Droe, 3.9, amb}

!NOTES 3D NOESY: noesy100- 329 ~153 40
!       E89 NN (hn60) 7.57ppm, (~6), ~149 ovlps F88 hn5





!Glu 89
!INTER

!AMB
!amb/art? assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
!       {vw, 2.68, 4*, 1.0, amb}

!amb/art? assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
!       {vw, 2.65, 4*, 1.0, amb}

!amb assign (segid="sbm1" and resid ? and name hb1) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hb1) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
!       {w?, 1.94/31.5, 8, 0, cn} 33hb1 1.94/32.3, 5bhb* 1.92/32.3, 55hb* 1.97/31.3, 91hb1 2.00/30.9

!amb assign (segid="sbm1" and resid 58 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 58 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
!       {w, 2.13/29.2, 7, 1, cn}

!amb assign (segid="sbm1" and resid 62 and name ha) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 62 and name ha) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
!       {w, 4.17/58.5, 7, 0, cn} 55ha 4.15/58.6 plus others

!amb assign (segid="sbm1" and resid  and name h) (segid="sbm1" and resid 89 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid  and name h) (segid="sbm2" and resid 89 and name hn) 1.8 0 ? 
!       {vw, 4.45, 5*, }

!NOTES 3D NOESY: noesy100-320 149 31  
 




!His 90 
!INTER

!AMB
!amb/art? assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
!       {vw, 0.94, 8*, 2.9} viol for 32hd2* and 40hd1*, probably artifact

!NOTES 3D NOESY: noesy100- 274 129 32
!       ha dispersive in 3D, stronger in 4D E91 NN (hn90) ppm, (17/2), ~129 could ovlp H90 hn114





!Glu 91
!INTER

!AMB

!NOTES 3D NOESY
!       noesy100- 273 129 20
!       H90 NN-1 (hn114) 8.0ppm, (), could ovlp E91 hn90
!NOTES 4D CN
!       H90ha 13 ctrs in 4D close to H2O in 3D go with 6 ctrs

! Below I include an updated Talos constraint file. It
! should define things quite a bit better, especially for the
! 2d binding loop, which shows remarkably homology with the
! conformation of the 4th Ca site in CaM complexed with Ca2+ and
! peptide.  Do you know if there's an X-ray for either apo-
! of Ca-calbindin D9K? If yes, I'll get teh shifts from 
! Chazin and we'll add it to Talos, which should really clean
! up the pseudo EF-hand.
! Cheers,
! Ad
! PS don't overtighten these restraints (<10 kcal/rad^2).

!S1 ave phi = -97.6 +/-24.2
assign (segid="sbm1" and resid 0 and name c)
       (segid="sbm1" and resid 1 and name n)
       (segid="sbm1" and resid 1 and name ca)
       (segid="sbm1" and resid 1 and name c) 1  -97.6 36.2 2 
assign (segid="sbm2" and resid 0 and name c)
       (segid="sbm2" and resid 1 and name n)
       (segid="sbm2" and resid 1 and name ca)
       (segid="sbm2" and resid 1 and name c) 1  -97.6 36.2 2 

!S1 ave psi = 143.0 +/- 20.0    excl one low value
assign (segid="sbm1" and resid 1 and name n)
       (segid="sbm1" and resid 1 and name ca)
       (segid="sbm1" and resid 1 and name c)
       (segid="sbm1" and resid 2 and name n) 1  143.0 30.0 2 
assign (segid="sbm2" and resid 1 and name n)
       (segid="sbm2" and resid 1 and name ca)
       (segid="sbm2" and resid 1 and name c)
       (segid="sbm2" and resid 2 and name n) 1  143.0 30.0 2 


!E2 , ave phi = -48.60, phi std = 37.53 excl pos phi
assign (segid="sbm1" and resid 1 and name c)
       (segid="sbm1" and resid 2 and name n)
       (segid="sbm1" and resid 2 and name ca)
       (segid="sbm1" and resid 2 and name c) 1  -58.60 15.06 2 
assign (segid="sbm2" and resid 1 and name c)
       (segid="sbm2" and resid 2 and name n)
       (segid="sbm2" and resid 2 and name ca)
       (segid="sbm2" and resid 2 and name c) 1  -58.60 15.06 2 

!E2 , ave psi = -29.02, psi std = 29.59
assign (segid="sbm1" and resid 2 and name n)
       (segid="sbm1" and resid 2 and name ca)
       (segid="sbm1" and resid 2 and name c)
       (segid="sbm1" and resid 3 and name n) 1  -5.02 25.17 2 
assign (segid="sbm2" and resid 2 and name n)
       (segid="sbm2" and resid 2 and name ca)
       (segid="sbm2" and resid 2 and name c)
       (segid="sbm2" and resid 3 and name n) 1  -5.02 25.17 2 
!one (+) phi, but 1JCH = (147.1+145.6)/2
!adjusted based on NOEs 5/22/98 it used to be -39 plus/minus 59

!L3 , ave phi = -65.23, phi std = 6.19
assign (segid="sbm1" and resid 2 and name c)
       (segid="sbm1" and resid 3 and name n)
       (segid="sbm1" and resid 3 and name ca)
       (segid="sbm1" and resid 3 and name c) 1  -65.23 8.39 2 
assign (segid="sbm2" and resid 2 and name c)
       (segid="sbm2" and resid 3 and name n)
       (segid="sbm2" and resid 3 and name ca)
       (segid="sbm2" and resid 3 and name c) 1  -65.23 8.39 2 

!L3 , ave psi = -41.14, psi std = 6.94
assign (segid="sbm1" and resid 3 and name n)
       (segid="sbm1" and resid 3 and name ca)
       (segid="sbm1" and resid 3 and name c)
       (segid="sbm1" and resid 4 and name n) 1  -41.14 10.89 2 
assign (segid="sbm2" and resid 3 and name n)
       (segid="sbm2" and resid 3 and name ca)
       (segid="sbm2" and resid 3 and name c)
       (segid="sbm2" and resid 4 and name n) 1  -41.14 10.89 2 



!E4 , ave phi = -60.51, phi std = 6.77
assign (segid="sbm1" and resid 3 and name c)
       (segid="sbm1" and resid 4 and name n)
       (segid="sbm1" and resid 4 and name ca)
       (segid="sbm1" and resid 4 and name c) 1  -60.51 8.55 2 
assign (segid="sbm2" and resid 3 and name c)
       (segid="sbm2" and resid 4 and name n)
       (segid="sbm2" and resid 4 and name ca)
       (segid="sbm2" and resid 4 and name c) 1  -60.51 8.55 2 

!E4 , ave psi = -43.10, psi std = 2.85
assign (segid="sbm1" and resid 4 and name n)
       (segid="sbm1" and resid 4 and name ca)
       (segid="sbm1" and resid 4 and name c)
       (segid="sbm1" and resid 5 and name n) 1  -43.10 4.71 2 
assign (segid="sbm2" and resid 4 and name n)
       (segid="sbm2" and resid 4 and name ca)
       (segid="sbm2" and resid 4 and name c)
       (segid="sbm2" and resid 5 and name n) 1  -43.10 4.71 2 



!K5 , ave phi = -59.26, phi std = 6.79
assign (segid="sbm1" and resid 4 and name c)
       (segid="sbm1" and resid 5 and name n)
       (segid="sbm1" and resid 5 and name ca)
       (segid="sbm1" and resid 5 and name c) 1  -59.26 9.58 2 
assign (segid="sbm2" and resid 4 and name c)
       (segid="sbm2" and resid 5 and name n)
       (segid="sbm2" and resid 5 and name ca)
       (segid="sbm2" and resid 5 and name c) 1  -59.26 9.58 2 

!K5 , ave psi = -38.83, psi std = 6.43
assign (segid="sbm1" and resid 5 and name n)
       (segid="sbm1" and resid 5 and name ca)
       (segid="sbm1" and resid 5 and name c)
       (segid="sbm1" and resid 6 and name n) 1  -38.83 8.86 2 
assign (segid="sbm2" and resid 5 and name n)
       (segid="sbm2" and resid 5 and name ca)
       (segid="sbm2" and resid 5 and name c)
       (segid="sbm2" and resid 6 and name n) 1  -38.83 8.86 2 



!A6 , ave phi = -62.99, phi std = 6.05
assign (segid="sbm1" and resid 5 and name c)
       (segid="sbm1" and resid 6 and name n)
       (segid="sbm1" and resid 6 and name ca)
       (segid="sbm1" and resid 6 and name c) 1  -62.99 7.09 2 
assign (segid="sbm2" and resid 5 and name c)
       (segid="sbm2" and resid 6 and name n)
       (segid="sbm2" and resid 6 and name ca)
       (segid="sbm2" and resid 6 and name c) 1  -62.99 7.09 2 

!A6 , ave psi = -41.65, psi std = 8.92
assign (segid="sbm1" and resid 6 and name n)
       (segid="sbm1" and resid 6 and name ca)
       (segid="sbm1" and resid 6 and name c)
       (segid="sbm1" and resid 7 and name n) 1  -41.65 10.84 2 
assign (segid="sbm2" and resid 6 and name n)
       (segid="sbm2" and resid 6 and name ca)
       (segid="sbm2" and resid 6 and name c)
       (segid="sbm2" and resid 7 and name n) 1  -41.65 10.84 2 



!M7 , ave phi = -67.48, phi std = 3.22
assign (segid="sbm1" and resid 6 and name c)
       (segid="sbm1" and resid 7 and name n)
       (segid="sbm1" and resid 7 and name ca)
       (segid="sbm1" and resid 7 and name c) 1  -67.48 4.43 2 
assign (segid="sbm2" and resid 6 and name c)
       (segid="sbm2" and resid 7 and name n)
       (segid="sbm2" and resid 7 and name ca)
       (segid="sbm2" and resid 7 and name c) 1  -67.48 4.43 2 

!M7 , ave psi = -36.44, psi std = 6.48
assign (segid="sbm1" and resid 7 and name n)
       (segid="sbm1" and resid 7 and name ca)
       (segid="sbm1" and resid 7 and name c)
       (segid="sbm1" and resid 8 and name n) 1  -36.44 8.96 2 
assign (segid="sbm2" and resid 7 and name n)
       (segid="sbm2" and resid 7 and name ca)
       (segid="sbm2" and resid 7 and name c)
       (segid="sbm2" and resid 8 and name n) 1  -36.44 8.96 2 



!V8 , ave phi = -64.37, phi std = 3.83
assign (segid="sbm1" and resid 7 and name c)
       (segid="sbm1" and resid 8 and name n)
       (segid="sbm1" and resid 8 and name ca)
       (segid="sbm1" and resid 8 and name c) 1  -64.37 4.67 2 
assign (segid="sbm2" and resid 7 and name c)
       (segid="sbm2" and resid 8 and name n)
       (segid="sbm2" and resid 8 and name ca)
       (segid="sbm2" and resid 8 and name c) 1  -64.37 4.67 2 

!V8 , ave psi = -45.25, psi std = 6.97
assign (segid="sbm1" and resid 8 and name n)
       (segid="sbm1" and resid 8 and name ca)
       (segid="sbm1" and resid 8 and name c)
       (segid="sbm1" and resid 9 and name n) 1  -45.25 9.94 2 
assign (segid="sbm2" and resid 8 and name n)
       (segid="sbm2" and resid 8 and name ca)
       (segid="sbm2" and resid 8 and name c)
       (segid="sbm2" and resid 9 and name n) 1  -45.25 9.94 2 



!A9 , ave phi = -62.21, phi std = 4.15
assign (segid="sbm1" and resid 8 and name c)
       (segid="sbm1" and resid 9 and name n)
       (segid="sbm1" and resid 9 and name ca)
       (segid="sbm1" and resid 9 and name c) 1  -62.21 5.29 2 
assign (segid="sbm2" and resid 8 and name c)
       (segid="sbm2" and resid 9 and name n)
       (segid="sbm2" and resid 9 and name ca)
       (segid="sbm2" and resid 9 and name c) 1  -62.21 5.29 2 

!A9 , ave psi = -37.03, psi std = 6.72
assign (segid="sbm1" and resid 9 and name n)
       (segid="sbm1" and resid 9 and name ca)
       (segid="sbm1" and resid 9 and name c)
       (segid="sbm1" and resid 10 and name n) 1  -37.03 9.44 2 
assign (segid="sbm2" and resid 9 and name n)
       (segid="sbm2" and resid 9 and name ca)
       (segid="sbm2" and resid 9 and name c)
       (segid="sbm2" and resid 10 and name n) 1  -37.03 9.44 2 



!L10, ave phi = -63.21, phi std = 3.31
assign (segid="sbm1" and resid 9 and name c)
       (segid="sbm1" and resid 10 and name n)
       (segid="sbm1" and resid 10 and name ca)
       (segid="sbm1" and resid 10 and name c) 1  -63.21 4.62 2 
assign (segid="sbm2" and resid 9 and name c)
       (segid="sbm2" and resid 10 and name n)
       (segid="sbm2" and resid 10 and name ca)
       (segid="sbm2" and resid 10 and name c) 1  -63.21 4.62 2 

!L10, ave psi = -44.77, psi std = 6.36
assign (segid="sbm1" and resid 10 and name n)
       (segid="sbm1" and resid 10 and name ca)
       (segid="sbm1" and resid 10 and name c)
       (segid="sbm1" and resid 11 and name n) 1  -44.77 8.72 2 
assign (segid="sbm2" and resid 10 and name n)
       (segid="sbm2" and resid 10 and name ca)
       (segid="sbm2" and resid 10 and name c)
       (segid="sbm2" and resid 11 and name n) 1  -44.77 8.72 2 



!I11, ave phi = -63.22, phi std = 4.94
assign (segid="sbm1" and resid 10 and name c)
       (segid="sbm1" and resid 11 and name n)
       (segid="sbm1" and resid 11 and name ca)
       (segid="sbm1" and resid 11 and name c) 1  -63.22 6.89 2 
assign (segid="sbm2" and resid 10 and name c)
       (segid="sbm2" and resid 11 and name n)
       (segid="sbm2" and resid 11 and name ca)
       (segid="sbm2" and resid 11 and name c) 1  -63.22 6.89 2 

!I11, ave psi = -44.79, psi std = 8.11
assign (segid="sbm1" and resid 11 and name n)
       (segid="sbm1" and resid 11 and name ca)
       (segid="sbm1" and resid 11 and name c)
       (segid="sbm1" and resid 12 and name n) 1  -44.79 10.22 2 
assign (segid="sbm2" and resid 11 and name n)
       (segid="sbm2" and resid 11 and name ca)
       (segid="sbm2" and resid 11 and name c)
       (segid="sbm2" and resid 12 and name n) 1  -44.79 10.22 2 



!D12, ave phi = -59.70, phi std = 6.27
assign (segid="sbm1" and resid 11 and name c)
       (segid="sbm1" and resid 12 and name n)
       (segid="sbm1" and resid 12 and name ca)
       (segid="sbm1" and resid 12 and name c) 1  -59.70 8.55 2 
assign (segid="sbm2" and resid 11 and name c)
       (segid="sbm2" and resid 12 and name n)
       (segid="sbm2" and resid 12 and name ca)
       (segid="sbm2" and resid 12 and name c) 1  -59.70 8.55 2 

!D12, ave psi = -47.32, psi std = 5.46
assign (segid="sbm1" and resid 12 and name n)
       (segid="sbm1" and resid 12 and name ca)
       (segid="sbm1" and resid 12 and name c)
       (segid="sbm1" and resid 13 and name n) 1  -47.32 7.92 2 
assign (segid="sbm2" and resid 12 and name n)
       (segid="sbm2" and resid 12 and name ca)
       (segid="sbm2" and resid 12 and name c)
       (segid="sbm2" and resid 13 and name n) 1  -47.32 7.92 2 



!V13, ave phi = -65.97, phi std = 4.27
assign (segid="sbm1" and resid 12 and name c)
       (segid="sbm1" and resid 13 and name n)
       (segid="sbm1" and resid 13 and name ca)
       (segid="sbm1" and resid 13 and name c) 1  -65.97 5.55 2 
assign (segid="sbm2" and resid 12 and name c)
       (segid="sbm2" and resid 13 and name n)
       (segid="sbm2" and resid 13 and name ca)
       (segid="sbm2" and resid 13 and name c) 1  -65.97 5.55 2 

!V13, ave psi = -44.19, psi std = 5.88
assign (segid="sbm1" and resid 13 and name n)
       (segid="sbm1" and resid 13 and name ca)
       (segid="sbm1" and resid 13 and name c)
       (segid="sbm1" and resid 14 and name n) 1  -44.19 8.76 2 
assign (segid="sbm2" and resid 13 and name n)
       (segid="sbm2" and resid 13 and name ca)
       (segid="sbm2" and resid 13 and name c)
       (segid="sbm2" and resid 14 and name n) 1  -44.19 8.76 2 



!F14, ave phi = -62.01, phi std = 7.36
assign (segid="sbm1" and resid 13 and name c)
       (segid="sbm1" and resid 14 and name n)
       (segid="sbm1" and resid 14 and name ca)
       (segid="sbm1" and resid 14 and name c) 1  -62.01 10.72 2 
assign (segid="sbm2" and resid 13 and name c)
       (segid="sbm2" and resid 14 and name n)
       (segid="sbm2" and resid 14 and name ca)
       (segid="sbm2" and resid 14 and name c) 1  -62.01 10.72 2 

!F14, ave psi = -43.08, psi std = 4.11
assign (segid="sbm1" and resid 14 and name n)
       (segid="sbm1" and resid 14 and name ca)
       (segid="sbm1" and resid 14 and name c)
       (segid="sbm1" and resid 15 and name n) 1  -43.08 7.22 2 
assign (segid="sbm2" and resid 14 and name n)
       (segid="sbm2" and resid 14 and name ca)
       (segid="sbm2" and resid 14 and name c)
       (segid="sbm2" and resid 15 and name n) 1  -43.08 7.22 2 



!H15, ave phi = -70.69, phi std = 10.56
assign (segid="sbm1" and resid 14 and name c)
       (segid="sbm1" and resid 15 and name n)
       (segid="sbm1" and resid 15 and name ca)
       (segid="sbm1" and resid 15 and name c) 1  -70.69 15.11 2 
assign (segid="sbm2" and resid 14 and name c)
       (segid="sbm2" and resid 15 and name n)
       (segid="sbm2" and resid 15 and name ca)
       (segid="sbm2" and resid 15 and name c) 1  -70.69 15.11 2 

!H15, ave psi = -44.09, psi std = 10.40
assign (segid="sbm1" and resid 15 and name n)
       (segid="sbm1" and resid 15 and name ca)
       (segid="sbm1" and resid 15 and name c)
       (segid="sbm1" and resid 16 and name n) 1  -44.09 15.80 2 
assign (segid="sbm2" and resid 15 and name n)
       (segid="sbm2" and resid 15 and name ca)
       (segid="sbm2" and resid 15 and name c)
       (segid="sbm2" and resid 16 and name n) 1  -44.09 15.80 2 



!Q16, ave phi = -63.10, phi std = 4.76
assign (segid="sbm1" and resid 15 and name c)
       (segid="sbm1" and resid 16 and name n)
       (segid="sbm1" and resid 16 and name ca)
       (segid="sbm1" and resid 16 and name c) 1  -63.10 6.53 2 
assign (segid="sbm2" and resid 15 and name c)
       (segid="sbm2" and resid 16 and name n)
       (segid="sbm2" and resid 16 and name ca)
       (segid="sbm2" and resid 16 and name c) 1  -63.10 6.53 2 

!Q16, ave psi = -38.73, psi std = 4.42
assign (segid="sbm1" and resid 16 and name n)
       (segid="sbm1" and resid 16 and name ca)
       (segid="sbm1" and resid 16 and name c)
       (segid="sbm1" and resid 17 and name n) 1  -38.73 5.84 2 
assign (segid="sbm2" and resid 16 and name n)
       (segid="sbm2" and resid 16 and name ca)
       (segid="sbm2" and resid 16 and name c)
       (segid="sbm2" and resid 17 and name n) 1  -38.73 5.84 2 



!Y17, ave phi = -65.57, phi std = 7.57
assign (segid="sbm1" and resid 16 and name c)
       (segid="sbm1" and resid 17 and name n)
       (segid="sbm1" and resid 17 and name ca)
       (segid="sbm1" and resid 17 and name c) 1  -65.57 12.14 2 
assign (segid="sbm2" and resid 16 and name c)
       (segid="sbm2" and resid 17 and name n)
       (segid="sbm2" and resid 17 and name ca)
       (segid="sbm2" and resid 17 and name c) 1  -65.57 12.14 2 

!Y17, ave psi = -43.59, psi std = 7.70
assign (segid="sbm1" and resid 17 and name n)
       (segid="sbm1" and resid 17 and name ca)
       (segid="sbm1" and resid 17 and name c)
       (segid="sbm1" and resid 18 and name n) 1  -43.59 10.41 2 
assign (segid="sbm2" and resid 17 and name n)
       (segid="sbm2" and resid 17 and name ca)
       (segid="sbm2" and resid 17 and name c)
       (segid="sbm2" and resid 18 and name n) 1  -43.59 10.41 2 



!S18, ave phi = -58.29, phi std = 7.33
assign (segid="sbm1" and resid 17 and name c)
       (segid="sbm1" and resid 18 and name n)
       (segid="sbm1" and resid 18 and name ca)
       (segid="sbm1" and resid 18 and name c) 50   -90  10  2!   -58.29 14.66 2 
assign (segid="sbm2" and resid 17 and name c)
       (segid="sbm2" and resid 18 and name n)
       (segid="sbm2" and resid 18 and name ca)
       (segid="sbm2" and resid 18 and name c) 50   -90  10   2!   -58.29 14.66 2 

!S18, ave psi = -20.58, psi std = 54.16
!       ave = -37.5 +/- 4.5 w/o one + value, include it 980316 - ACD
assign (segid="sbm1" and resid 18 and name n)
       (segid="sbm1" and resid 18 and name ca)
       (segid="sbm1" and resid 18 and name c)
       (segid="sbm1" and resid 19 and name n) 50  51  10  2  !-37.5 9.0 2 
assign (segid="sbm2" and resid 18 and name n)
       (segid="sbm2" and resid 18 and name ca)
       (segid="sbm2" and resid 18 and name c)
       (segid="sbm2" and resid 19 and name n) 50  51  10  2   !-37.5 9.0 2 



!G19, ave phi = -27.83, phi std = 93.02
assign (segid="sbm1" and resid 18 and name c)
       (segid="sbm1" and resid 19 and name n)
       (segid="sbm1" and resid 19 and name ca)
       (segid="sbm1" and resid 19 and name c) 1  -80 40 2 
assign (segid="sbm2" and resid 18 and name c)
       (segid="sbm2" and resid 19 and name n)
       (segid="sbm2" and resid 19 and name ca)
       (segid="sbm2" and resid 19 and name c) 1  -80 40 2
!based on apo-CaM N-terminal hands 

!G19, ave psi = -44.02, psi std = 50.97
assign (segid="sbm1" and resid 19 and name n)
       (segid="sbm1" and resid 19 and name ca)
       (segid="sbm1" and resid 19 and name c)
       (segid="sbm1" and resid 20 and name n) 1  -10 10 2 
assign (segid="sbm2" and resid 19 and name n)
       (segid="sbm2" and resid 19 and name ca)
       (segid="sbm2" and resid 19 and name c)
       (segid="sbm2" and resid 20 and name n) 1  -10 10 2 
!based on apo-CaM (also see apo-calb)


!R20, ave phi = -51.24, phi std = 39.13
assign (segid="sbm1" and resid 19 and name c)
       (segid="sbm1" and resid 20 and name n)
       (segid="sbm1" and resid 20 and name ca)
       (segid="sbm1" and resid 20 and name c) 1  -66 10 2 
assign (segid="sbm2" and resid 19 and name c)
       (segid="sbm2" and resid 20 and name n)
       (segid="sbm2" and resid 20 and name ca)
       (segid="sbm2" and resid 20 and name c) 1  -66 10 2 
!one (+) phi but 1JCH=147.0 (raised and narrowed limit based on apo-calbindin) 

!R20, ave psi = -30.82, psi std = 26.72
assign (segid="sbm1" and resid 20 and name n)
       (segid="sbm1" and resid 20 and name ca)
       (segid="sbm1" and resid 20 and name c)
       (segid="sbm1" and resid 21 and name n) 1  -40.82 8.45 2 
assign (segid="sbm2" and resid 20 and name n)
       (segid="sbm2" and resid 20 and name ca)
       (segid="sbm2" and resid 20 and name c)
       (segid="sbm2" and resid 21 and name n) 1  -40.82 8.45 2 
!one (+) psi


!E21, ave phi = -115.48, phi std = 28.87
!ave = -100 +/- 17.6 if exclude 3 paired with excluded psi
assign (segid="sbm1" and resid 20 and name c)
       (segid="sbm1" and resid 21 and name n)
       (segid="sbm1" and resid 21 and name ca)
       (segid="sbm1" and resid 21 and name c) 1  -115.48 28.8 2 
assign (segid="sbm2" and resid 20 and name c)
       (segid="sbm2" and resid 21 and name n)
       (segid="sbm2" and resid 21 and name ca)
       (segid="sbm2" and resid 21 and name c) 1  -115.48 28.8 2 

!E21, ave psi = 41.76, psi std = 79.01 PROBABLY PSI ~0 (ABX)
!       ave = -6.68 +/- 12.8 if exclude 3 large + values
assign (segid="sbm1" and resid 21 and name n)
       (segid="sbm1" and resid 21 and name ca)
       (segid="sbm1" and resid 21 and name c)
       (segid="sbm1" and resid 22 and name n) 1  -6.68 26.0 2 
assign (segid="sbm2" and resid 21 and name n)
       (segid="sbm2" and resid 21 and name ca)
       (segid="sbm2" and resid 21 and name c)
       (segid="sbm2" and resid 22 and name n) 1  -6.68 26.0 2 
!broad range of psi


!G22, ave phi = 42.64, phi std = 72.17 TENTATIVE (ABX)
assign (segid="sbm1" and resid 21 and name c)
       (segid="sbm1" and resid 22 and name n)
       (segid="sbm1" and resid 22 and name ca)
       (segid="sbm1" and resid 22 and name c) 1 42.64 14.00 2 
assign (segid="sbm2" and resid 21 and name c)
       (segid="sbm2" and resid 22 and name n)
       (segid="sbm2" and resid 22 and name ca)
       (segid="sbm2" and resid 22 and name c) 1 42.64 14.00 2 
! changed range to 20 from 14.35 980312 ACD; changed back, DJW

!G22, ave psi = -61.10, psi std = 97.08
assign (segid="sbm1" and resid 22 and name n)
       (segid="sbm1" and resid 22 and name ca)
       (segid="sbm1" and resid 22 and name c)
       (segid="sbm1" and resid 23 and name n) 1  17  10.2  2  !-61.10 194.16 2 
assign (segid="sbm2" and resid 22 and name n)
       (segid="sbm2" and resid 22 and name ca)
       (segid="sbm2" and resid 22 and name c)
       (segid="sbm2" and resid 23 and name n) 1  17  10.2  2  !-61.10 194.16 2 
!broad range both phi and psi; put in 17 based on CaM DJW


!D23, ave phi = -76.97, phi std = 17.48
assign (segid="sbm1" and resid 22 and name c)
       (segid="sbm1" and resid 23 and name n)
       (segid="sbm1" and resid 23 and name ca)
       (segid="sbm1" and resid 23 and name c) 1  -76.97 20.96 2 
assign (segid="sbm2" and resid 22 and name c)
       (segid="sbm2" and resid 23 and name n)
       (segid="sbm2" and resid 23 and name ca)
       (segid="sbm2" and resid 23 and name c) 1  -76.97 20.96 2 

!D23, ave psi = 75.82, psi std = 77.21
!assign (segid="sbm1" and resid 23 and name n)
!       (segid="sbm1" and resid 23 and name ca)
!       (segid="sbm1" and resid 23 and name c)
!       (segid="sbm1" and resid 24 and name n) 1  120.00 60.00 2 
!assign (segid="sbm2" and resid 23 and name n)
!       (segid="sbm2" and resid 23 and name ca)
!       (segid="sbm2" and resid 23 and name c)
!       (segid="sbm2" and resid 24 and name n) 1  120.00 60.00 2 

!Add in constraint based on 4D NOE 5/22/98

!K24, ave phi = -74.98, phi std = 8.77
assign (segid="sbm1" and resid 23 and name c)
       (segid="sbm1" and resid 24 and name n)
       (segid="sbm1" and resid 24 and name ca)
       (segid="sbm1" and resid 24 and name c) 1  -74.98 12.54 2 
assign (segid="sbm2" and resid 23 and name c)
       (segid="sbm2" and resid 24 and name n)
       (segid="sbm2" and resid 24 and name ca)
       (segid="sbm2" and resid 24 and name c) 1  -74.98 12.54 2 
!changed to -64 since HNHA=3.3 or -50 phi

!K24, ave psi = 44.35, psi std = 78.97
assign (segid="sbm1" and resid 24 and name n)
       (segid="sbm1" and resid 24 and name ca)
       (segid="sbm1" and resid 24 and name c)
       (segid="sbm1" and resid 25 and name n) 1  110.00 70.00 2 
assign (segid="sbm2" and resid 24 and name n)
       (segid="sbm2" and resid 24 and name ca)
       (segid="sbm2" and resid 24 and name c)
       (segid="sbm2" and resid 25 and name n) 1  110.00 70.00 2 

!too broad; insert psi based on 4D NOEs 5/22/98; allow it to go down
!to 40 from talos, but don't let it go above 180 based on NOEs  


!H25, ave phi = -91.54, phi std = 16.18
assign (segid="sbm1" and resid 24 and name c)
       (segid="sbm1" and resid 25 and name n)
       (segid="sbm1" and resid 25 and name ca)
       (segid="sbm1" and resid 25 and name c) 1  -115.54 15.36 2 
assign (segid="sbm2" and resid 24 and name c)
       (segid="sbm2" and resid 25 and name n)
       (segid="sbm2" and resid 25 and name ca)
       (segid="sbm2" and resid 25 and name c) 1  -115.54 15.36 2 
!based on HNHA J=10.25 DJW 6/6/98

!H25, ave psi = 54.93, psi std = 85.88
assign (segid="sbm1" and resid 25 and name n)
       (segid="sbm1" and resid 25 and name ca
       (segid="sbm1" and resid 25 and name c) 1 60 20 2
       (segid="sbm1" and resid 26 and name n) 1  60.00
assign (segid="sbm2" and resid 25 and name n)
       (segid="sbm2" and resid 25 and name ca))
       (segid="sbm2" and resid 25 and name n) 1 60 20 2
       (segid="sbm2" and resid 26 and name n) 1  60.00 30.00 2 

!too broad; restraint based on NOEs 5/22/98 (narrowed range based on calbindin struct) 


!K26, ave phi = -128.19, phi std = 12.64
assign (segid="sbm1" and resid 25 and name c)
       (segid="sbm1" and resid 26 and name n)
       (segid="sbm1" and resid 26 and name ca)
       (segid="sbm1" and resid 26 and name c) 1  -128.19 12.28 2 
assign (segid="sbm2" and resid 25 and name c)
       (segid="sbm2" and resid 26 and name n)
       (segid="sbm2" and resid 26 and name ca)
       (segid="sbm2" and resid 26 and name c) 1  -128.19 12.28 2 

!K26, ave psi = 147.64, psi std = 15.83
assign (segid="sbm1" and resid 26 and name n)
       (segid="sbm1" and resid 26 and name ca)
       (segid="sbm1" and resid 26 and name c)
       (segid="sbm1" and resid 27 and name n) 1  147.64 15.66 2 
assign (segid="sbm2" and resid 26 and name n)
       (segid="sbm2" and resid 26 and name ca)
       (segid="sbm2" and resid 26 and name c)
       (segid="sbm2" and resid 27 and name n) 1  147.64 15.66 2 



!L27, ave phi = -119.05, phi std = 13.84
assign (segid="sbm1" and resid 26 and name c)
       (segid="sbm1" and resid 27 and name n)
       (segid="sbm1" and resid 27 and name ca)
       (segid="sbm1" and resid 27 and name c) 1  -119.05 13.69 2 
assign (segid="sbm2" and resid 26 and name c)
       (segid="sbm2" and resid 27 and name n)
       (segid="sbm2" and resid 27 and name ca)
       (segid="sbm2" and resid 27 and name c) 1  -119.05 13.69 2 

!L27, ave psi = 140.09, psi std = 15.48
assign (segid="sbm1" and resid 27 and name n)
       (segid="sbm1" and resid 27 and name ca)
       (segid="sbm1" and resid 27 and name c)
       (segid="sbm1" and resid 28 and name n) 1  140.09 15.96 2 
assign (segid="sbm2" and resid 27 and name n)
       (segid="sbm2" and resid 27 and name ca)
       (segid="sbm2" and resid 27 and name c)
       (segid="sbm2" and resid 28 and name n) 1  140.09 15.96 2 



!K28, ave phi = -99.35, phi std = 26.64
assign (segid="sbm1" and resid 27 and name c)
       (segid="sbm1" and resid 28 and name n)
       (segid="sbm1" and resid 28 and name ca)
       (segid="sbm1" and resid 28 and name c) 1  -99.35 26.28 2 
assign (segid="sbm2" and resid 27 and name c)
       (segid="sbm2" and resid 28 and name n)
       (segid="sbm2" and resid 28 and name ca)
       (segid="sbm2" and resid 28 and name c) 1  -99.35 26.28 2 

!K28, ave psi = 129.96, psi std = 50.64
assign (segid="sbm1" and resid 28 and name n)
       (segid="sbm1" and resid 28 and name ca)
       (segid="sbm1" and resid 28 and name c)
       (segid="sbm1" and resid 29 and name n) 1  129.96 25.28 2 
assign (segid="sbm2" and resid 28 and name n)
       (segid="sbm2" and resid 28 and name ca)
       (segid="sbm2" and resid 28 and name c)
       (segid="sbm2" and resid 29 and name n) 1  129.96 25.28 2 
!modified based on NOEs 5/22/98


!K29, ave phi = -61.87, phi std = 4.44
assign (segid="sbm1" and resid 28 and name c)
       (segid="sbm1" and resid 29 and name n)
       (segid="sbm1" and resid 29 and name ca)
       (segid="sbm1" and resid 29 and name c) 1  -61.87 5.87 2 
assign (segid="sbm2" and resid 28 and name c)
       (segid="sbm2" and resid 29 and name n)
       (segid="sbm2" and resid 29 and name ca)
       (segid="sbm2" and resid 29 and name c) 1  -61.87 5.87 2 

!K29, ave psi = -38.36, psi std = 5.92
assign (segid="sbm1" and resid 29 and name n)
       (segid="sbm1" and resid 29 and name ca)
       (segid="sbm1" and resid 29 and name c)
       (segid="sbm1" and resid 30 and name n) 1   -38.36 10.5  2 
assign (segid="sbm2" and resid 29 and name n)
       (segid="sbm2" and resid 29 and name ca)
       (segid="sbm2" and resid 29 and name c)
       (segid="sbm2" and resid 30 and name n) 1   -38.36 10.5  2 

!helix does not match NOEs here; therefore opened this angle up; 5/22/98
!go back to using talos constraint 6/3/98

!S30, ave phi = -62.38, phi std = 5.69
assign (segid="sbm1" and resid 29 and name c)
       (segid="sbm1" and resid 30 and name n)
       (segid="sbm1" and resid 30 and name ca)
       (segid="sbm1" and resid 30 and name c) 1  -62.38 6.39 2 
assign (segid="sbm2" and resid 29 and name c)
       (segid="sbm2" and resid 30 and name n)
       (segid="sbm2" and resid 30 and name ca)
       (segid="sbm2" and resid 30 and name c) 1  -62.38 6.39 2 

!S30, ave psi = -35.99, psi std = 6.08
assign (segid="sbm1" and resid 30 and name n)
       (segid="sbm1" and resid 30 and name ca)
       (segid="sbm1" and resid 30 and name c)
       (segid="sbm1" and resid 31 and name n) 1  -35.99 8.16 2 
assign (segid="sbm2" and resid 30 and name n)
       (segid="sbm2" and resid 30 and name ca)
       (segid="sbm2" and resid 30 and name c)
       (segid="sbm2" and resid 31 and name n) 1  -35.99 8.16 2 



!E31, ave phi = -62.73, phi std = 7.11
assign (segid="sbm1" and resid 30 and name c)
       (segid="sbm1" and resid 31 and name n)
       (segid="sbm1" and resid 31 and name ca)
       (segid="sbm1" and resid 31 and name c) 1  -62.73 14.11 2 
assign (segid="sbm2" and resid 30 and name c)
       (segid="sbm2" and resid 31 and name n)
       (segid="sbm2" and resid 31 and name ca)
       (segid="sbm2" and resid 31 and name c) 1  -62.73 14.11 2 

!E31, ave psi = -41.84, psi std = 6.76
assign (segid="sbm1" and resid 31 and name n)
       (segid="sbm1" and resid 31 and name ca)
       (segid="sbm1" and resid 31 and name c)
       (segid="sbm1" and resid 32 and name n) 1  -41.84 6.52 2 
assign (segid="sbm2" and resid 31 and name n)
       (segid="sbm2" and resid 31 and name ca)
       (segid="sbm2" and resid 31 and name c)
       (segid="sbm2" and resid 32 and name n) 1  -41.84 6.52 2 



!L32, ave phi = -65.76, phi std = 6.71
assign (segid="sbm1" and resid 31 and name c)
       (segid="sbm1" and resid 32 and name n)
       (segid="sbm1" and resid 32 and name ca)
       (segid="sbm1" and resid 32 and name c) 1  -65.76 10.42 2 
assign (segid="sbm2" and resid 31 and name c)
       (segid="sbm2" and resid 32 and name n)
       (segid="sbm2" and resid 32 and name ca)
       (segid="sbm2" and resid 32 and name c) 1  -65.76 10.42 2 

!L32, ave psi = -36.90, psi std = 7.69
assign (segid="sbm1" and resid 32 and name n)
       (segid="sbm1" and resid 32 and name ca)
       (segid="sbm1" and resid 32 and name c)
       (segid="sbm1" and resid 33 and name n) 1  -36.90 10.38 2 
assign (segid="sbm2" and resid 32 and name n)
       (segid="sbm2" and resid 32 and name ca)
       (segid="sbm2" and resid 32 and name c)
       (segid="sbm2" and resid 33 and name n) 1  -36.90 10.38 2 



!K33, ave phi = -60.08, phi std = 5.59
assign (segid="sbm1" and resid 32 and name c)
       (segid="sbm1" and resid 33 and name n)
       (segid="sbm1" and resid 33 and name ca)
       (segid="sbm1" and resid 33 and name c) 1  -60.08 8.18 2 
assign (segid="sbm2" and resid 32 and name c)
       (segid="sbm2" and resid 33 and name n)
       (segid="sbm2" and resid 33 and name ca)
       (segid="sbm2" and resid 33 and name c) 1  -60.08 8.18 2 

!K33, ave psi = -43.33, psi std = 5.05
assign (segid="sbm1" and resid 33 and name n)
       (segid="sbm1" and resid 33 and name ca)
       (segid="sbm1" and resid 33 and name c)
       (segid="sbm1" and resid 34 and name n) 1  -43.33 7.11 2 
assign (segid="sbm2" and resid 33 and name n)
       (segid="sbm2" and resid 33 and name ca)
       (segid="sbm2" and resid 33 and name c)
       (segid="sbm2" and resid 34 and name n) 1  -43.33 7.11 2 



!E34, ave phi = -63.16, phi std = 3.78
assign (segid="sbm1" and resid 33 and name c)
       (segid="sbm1" and resid 34 and name n)
       (segid="sbm1" and resid 34 and name ca)
       (segid="sbm1" and resid 34 and name c) 1  -63.16 5.57 2 
assign (segid="sbm2" and resid 33 and name c)
       (segid="sbm2" and resid 34 and name n)
       (segid="sbm2" and resid 34 and name ca)
       (segid="sbm2" and resid 34 and name c) 1  -63.16 5.57 2 

!E34, ave psi = -42.05, psi std = 7.58
assign (segid="sbm1" and resid 34 and name n)
       (segid="sbm1" and resid 34 and name ca)
       (segid="sbm1" and resid 34 and name c)
       (segid="sbm1" and resid 35 and name n) 1  -42.05 10.17 2 
assign (segid="sbm2" and resid 34 and name n)
       (segid="sbm2" and resid 34 and name ca)
       (segid="sbm2" and resid 34 and name c)
       (segid="sbm2" and resid 35 and name n) 1  -42.05 10.17 2 


!L35, ave phi = -63.02, phi std = 3.02
assign (segid="sbm1" and resid 34 and name c)
       (segid="sbm1" and resid 35 and name n)
       (segid="sbm1" and resid 35 and name ca)
       (segid="sbm1" and resid 35 and name c) 1  -63.02 4.04 2 
assign (segid="sbm2" and resid 34 and name c)
       (segid="sbm2" and resid 35 and name n)
       (segid="sbm2" and resid 35 and name ca)
       (segid="sbm2" and resid 35 and name c) 1  -63.02 4.04 2 

!L35, ave psi = -46.59, psi std = 4.99
assign (segid="sbm1" and resid 35 and name n)
       (segid="sbm1" and resid 35 and name ca)
       (segid="sbm1" and resid 35 and name c)
       (segid="sbm1" and resid 36 and name n) 1  -46.59 6.98 2 
assign (segid="sbm2" and resid 35 and name n)
       (segid="sbm2" and resid 35 and name ca)
       (segid="sbm2" and resid 35 and name c)
       (segid="sbm2" and resid 36 and name n) 1  -46.59 6.98 2 



!I36, ave phi = -62.77, phi std = 5.16
assign (segid="sbm1" and resid 35 and name c)
       (segid="sbm1" and resid 36 and name n)
       (segid="sbm1" and resid 36 and name ca)
       (segid="sbm1" and resid 36 and name c) 1  -62.77 7.32 2 
assign (segid="sbm2" and resid 35 and name c)
       (segid="sbm2" and resid 36 and name n)
       (segid="sbm2" and resid 36 and name ca)
       (segid="sbm2" and resid 36 and name c) 1  -62.77 7.32 2 

!I36, ave psi = -44.64, psi std = 6.35
assign (segid="sbm1" and resid 36 and name n)
       (segid="sbm1" and resid 36 and name ca)
       (segid="sbm1" and resid 36 and name c)
       (segid="sbm1" and resid 37 and name n) 1  -44.64 8.69 2 
assign (segid="sbm2" and resid 36 and name n)
       (segid="sbm2" and resid 36 and name ca)
       (segid="sbm2" and resid 36 and name c)
       (segid="sbm2" and resid 37 and name n) 1  -44.64 8.69 2 



!N37, ave phi = -58.89, phi std = 6.83
assign (segid="sbm1" and resid 36 and name c)
       (segid="sbm1" and resid 37 and name n)
       (segid="sbm1" and resid 37 and name ca)
       (segid="sbm1" and resid 37 and name c) 1  -58.89 9.66 2 
assign (segid="sbm2" and resid 36 and name c)
       (segid="sbm2" and resid 37 and name n)
       (segid="sbm2" and resid 37 and name ca)
       (segid="sbm2" and resid 37 and name c) 1  -58.89 9.66 2 

!N37, ave psi = -40.33, psi std = 10.03
assign (segid="sbm1" and resid 37 and name n)
       (segid="sbm1" and resid 37 and name ca)
       (segid="sbm1" and resid 37 and name c)
       (segid="sbm1" and resid 38 and name n) 1  -40.33 15.06 2 
assign (segid="sbm2" and resid 37 and name n)
       (segid="sbm2" and resid 37 and name ca)
       (segid="sbm2" and resid 37 and name c)
       (segid="sbm2" and resid 38 and name n) 1  -40.33 15.06 2 



!N38, ave phi = -76.34, phi std = 22.25
assign (segid="sbm1" and resid 37 and name c)
       (segid="sbm1" and resid 38 and name n)
       (segid="sbm1" and resid 38 and name ca)
       (segid="sbm1" and resid 38 and name c) 1  -86.34 40.50 2 
assign (segid="sbm2" and resid 37 and name c)
       (segid="sbm2" and resid 38 and name n)
       (segid="sbm2" and resid 38 and name ca)
       (segid="sbm2" and resid 38 and name c) 1  -86.34 40.50 2 

!N38, ave psi = -29.62, psi std = 20.76
assign (segid="sbm1" and resid 38 and name n)
       (segid="sbm1" and resid 38 and name ca)
       (segid="sbm1" and resid 38 and name c)
       (segid="sbm1" and resid 39 and name n) 1  -29.62 31.52 2 
assign (segid="sbm2" and resid 38 and name n)
       (segid="sbm2" and resid 38 and name ca)
       (segid="sbm2" and resid 38 and name c)
       (segid="sbm2" and resid 39 and name n) 1  -29.62 31.52 2 



!E39, ave phi = -84.58, phi std = 21.19
assign (segid="sbm1" and resid 38 and name c)
       (segid="sbm1" and resid 39 and name n)
       (segid="sbm1" and resid 39 and name ca)
       (segid="sbm1" and resid 39 and name c) 1  -89.58 32.38 2 
assign (segid="sbm2" and resid 38 and name c)
       (segid="sbm2" and resid 39 and name n)
       (segid="sbm2" and resid 39 and name ca)
       (segid="sbm2" and resid 39 and name c) 1  -89.58 32.38 2 

!E39, ave psi = 14.52, psi std = 60.01
!       ave = -13.4 +/- 10.7 if exclude 2 large + values
!       structures falling in A/a in test32
assign (segid="sbm1" and resid 39 and name n)
       (segid="sbm1" and resid 39 and name ca)
       (segid="sbm1" and resid 39 and name c)
       (segid="sbm1" and resid 40 and name n) 1  -13.4 11.0 2 
assign (segid="sbm2" and resid 39 and name n)
       (segid="sbm2" and resid 39 and name ca)
       (segid="sbm2" and resid 39 and name c)
       (segid="sbm2" and resid 40 and name n) 1  -13.4 11.0 2 



!L40, ave phi = -86.80, phi std = 13.24
assign (segid="sbm1" and resid 39 and name c)
       (segid="sbm1" and resid 40 and name n)
       (segid="sbm1" and resid 40 and name ca)
       (segid="sbm1" and resid 40 and name c) 1  -90.80 26.49 2 
assign (segid="sbm2" and resid 39 and name c)
       (segid="sbm2" and resid 40 and name n)
       (segid="sbm2" and resid 40 and name ca)
       (segid="sbm2" and resid 40 and name c) 1  -90.80 26.49 2 

!L40, ave psi = 81.61, psi std = 58.76 (changed to 131.61 ABX)
assign (segid="sbm1" and resid 40 and name n)
       (segid="sbm1" and resid 40 and name ca)
       (segid="sbm1" and resid 40 and name c)
       (segid="sbm1" and resid 41 and name n) 1  60 90 2 
assign (segid="sbm2" and resid 40 and name n)
       (segid="sbm2" and resid 40 and name ca)
       (segid="sbm2" and resid 40 and name c)
       (segid="sbm2" and resid 41 and name n) 1  60 90 2 
!changed to 60 plus/minus 90 since no alpha-N seen in NOE- 5/22/98!



!S41, ave phi = -60.17, phi std = 6.52
assign (segid="sbm1" and resid 40 and name c)
       (segid="sbm1" and resid 41 and name n)
       (segid="sbm1" and resid 41 and name ca)
       (segid="sbm1" and resid 41 and name c) 1  -60.17 10.05 2 
assign (segid="sbm2" and resid 40 and name c)
       (segid="sbm2" and resid 41 and name n)
       (segid="sbm2" and resid 41 and name ca)
       (segid="sbm2" and resid 41 and name c) 1  -60.17 10.05 2 

!S41, ave psi = -44.29, psi std = 7.99
assign (segid="sbm1" and resid 41 and name n)
       (segid="sbm1" and resid 41 and name ca)
       (segid="sbm1" and resid 41 and name c)
       (segid="sbm1" and resid 42 and name n) 1  -44.29 15.98 2 
assign (segid="sbm2" and resid 41 and name n)
       (segid="sbm2" and resid 41 and name ca)
       (segid="sbm2" and resid 41 and name c)
       (segid="sbm2" and resid 42 and name n) 1  -44.29 15.98 2 



!H42, ave phi = -62.56, phi std = 5.69
assign (segid="sbm1" and resid 41 and name c)
       (segid="sbm1" and resid 42 and name n)
       (segid="sbm1" and resid 42 and name ca)
       (segid="sbm1" and resid 42 and name c) 1  -62.56 8.37 2 
assign (segid="sbm2" and resid 41 and name c)
       (segid="sbm2" and resid 42 and name n)
       (segid="sbm2" and resid 42 and name ca)
       (segid="sbm2" and resid 42 and name c) 1  -62.56 8.37 2 

!H42, ave psi = -38.31, psi std = 6.95
assign (segid="sbm1" and resid 42 and name n)
       (segid="sbm1" and resid 42 and name ca)
       (segid="sbm1" and resid 42 and name c)
       (segid="sbm1" and resid 43 and name n) 1  -38.31 10.89 2 
assign (segid="sbm2" and resid 42 and name n)
       (segid="sbm2" and resid 42 and name ca)
       (segid="sbm2" and resid 42 and name c)
       (segid="sbm2" and resid 43 and name n) 1  -38.31 10.89 2 



!F43, ave phi = -66.72, phi std = 8.71
assign (segid="sbm1" and resid 42 and name c)
       (segid="sbm1" and resid 43 and name n)
       (segid="sbm1" and resid 43 and name ca)
       (segid="sbm1" and resid 43 and name c) 1  -66.72 12.42 2 
assign (segid="sbm2" and resid 42 and name c)
       (segid="sbm2" and resid 43 and name n)
       (segid="sbm2" and resid 43 and name ca)
       (segid="sbm2" and resid 43 and name c) 1  -66.72 12.42 2 

!F43, ave psi = -30.44, psi std = 6.20
assign (segid="sbm1" and resid 43 and name n)
       (segid="sbm1" and resid 43 and name ca)
       (segid="sbm1" and resid 43 and name c)
       (segid="sbm1" and resid 44 and name n) 1  -30.44 12.40 2 
assign (segid="sbm2" and resid 43 and name n)
       (segid="sbm2" and resid 43 and name ca)
       (segid="sbm2" and resid 43 and name c)
       (segid="sbm2" and resid 44 and name n) 1  -30.44 12.40 2 



!L44, ave phi = -61.40, phi std = 8.51
assign (segid="sbm1" and resid 43 and name c)
       (segid="sbm1" and resid 44 and name n)
       (segid="sbm1" and resid 44 and name ca)
       (segid="sbm1" and resid 44 and name c) 1  -61.40 12.01 2 
assign (segid="sbm2" and resid 43 and name c)
       (segid="sbm2" and resid 44 and name n)
       (segid="sbm2" and resid 44 and name ca)
       (segid="sbm2" and resid 44 and name c) 1  -61.40 12.01 2 

!L44, ave psi = -32.70, psi std = 11.53
assign (segid="sbm1" and resid 44 and name n)
       (segid="sbm1" and resid 44 and name ca)
       (segid="sbm1" and resid 44 and name c)
       (segid="sbm1" and resid 45 and name n) 1  -32.70 15.06 2 
assign (segid="sbm2" and resid 44 and name n)
       (segid="sbm2" and resid 44 and name ca)
       (segid="sbm2" and resid 44 and name c)
       (segid="sbm2" and resid 45 and name n) 1  -32.70 15.06 2 



!E45, ave phi = -54.68, phi std = 40.02 ELIMINATE +PHI J=146 HZ
assign (segid="sbm1" and resid 44 and name c)
       (segid="sbm1" and resid 45 and name n)
       (segid="sbm1" and resid 45 and name ca)
       (segid="sbm1" and resid 45 and name c) 1  -68.68 14.05 2 
assign (segid="sbm2" and resid 44 and name c)
       (segid="sbm2" and resid 45 and name n)
       (segid="sbm2" and resid 45 and name ca)
       (segid="sbm2" and resid 45 and name c) 1  -68.68 14.05 2 

!E45, ave psi = -29.75, psi std = 23.24
assign (segid="sbm1" and resid 45 and name n)
       (segid="sbm1" and resid 45 and name ca)
       (segid="sbm1" and resid 45 and name c)
       (segid="sbm1" and resid 46 and name n) 1  -35.75 16.49 2 
assign (segid="sbm2" and resid 45 and name n)
       (segid="sbm2" and resid 45 and name ca)
       (segid="sbm2" and resid 45 and name c)
       (segid="sbm2" and resid 46 and name n) 1  -35.75 16.49 2 



!E46, ave phi = -100.29, phi std = 16.77
assign (segid="sbm1" and resid 45 and name c)
       (segid="sbm1" and resid 46 and name n)
       (segid="sbm1" and resid 46 and name ca)
       (segid="sbm1" and resid 46 and name c) 1  -100.29 23.53 2 
assign (segid="sbm2" and resid 45 and name c)
       (segid="sbm2" and resid 46 and name n)
       (segid="sbm2" and resid 46 and name ca)
       (segid="sbm2" and resid 46 and name c) 1  -100.29 23.53 2 

!E46, ave psi = 26.93, psi std = 58.44 LIKELY 0 +- 10 (ABX)
!       0.12 +/- 13.6 w/o 2 large + values - ACD
assign (segid="sbm1" and resid 46 and name n)
       (segid="sbm1" and resid 46 and name ca)
       (segid="sbm1" and resid 46 and name c)
       (segid="sbm1" and resid 47 and name n) 1  120 60.0 2 
assign (segid="sbm2" and resid 46 and name n)
       (segid="sbm2" and resid 46 and name ca)
       (segid="sbm2" and resid 46 and name c)
       (segid="sbm2" and resid 47 and name n) 1  120 60.0 2 
!too broad
!put in 120 plus/minus 60 based on NOEs 5/22/98

!I47, ave phi = -64.72, phi std = 48.26
assign (segid="sbm1" and resid 46 and name c)
       (segid="sbm1" and resid 47 and name n)
       (segid="sbm1" and resid 47 and name ca)
       (segid="sbm1" and resid 47 and name c) 1  -80.72 40.53 2 
assign (segid="sbm2" and resid 46 and name c)
       (segid="sbm2" and resid 47 and name n)
       (segid="sbm2" and resid 47 and name ca)
       (segid="sbm2" and resid 47 and name c) 1  -80.72 40.53 2 
!one (+) phi, 1JCH = 142.71

!I47, ave psi = 63.84, psi std = 81.46
!assign (segid="sbm1" and resid 47 and name n)
!       (segid="sbm1" and resid 47 and name ca)
!       (segid="sbm1" and resid 47 and name c)
!       (segid="sbm1" and resid 48 and name n) 1  63.84 162.92 2 
!assign (segid="sbm2" and resid 47 and name n)
!       (segid="sbm2" and resid 47 and name ca)
!       (segid="sbm2" and resid 47 and name c)
!       (segid="sbm2" and resid 48 and name n) 1  63.84 162.92 2 
!too broad both


!K48, ave phi = -85.91, phi std = 21.11
assign (segid="sbm1" and resid 47 and name c)
       (segid="sbm1" and resid 48 and name n)
       (segid="sbm1" and resid 48 and name ca)
       (segid="sbm1" and resid 48 and name c) 1  -120.91 35.22 2 
assign (segid="sbm2" and resid 47 and name c)
       (segid="sbm2" and resid 48 and name n)
       (segid="sbm2" and resid 48 and name ca)
       (segid="sbm2" and resid 48 and name c) 1  -120.91 35.22 2 
!change to -120 based on HNHA 5/22/98

!K48, ave psi = 19.07, psi std = 72.18
!       -24.6 +/- 21.2 w/o 3 large + values
!assign (segid="sbm1" and resid 48 and name n)
!       (segid="sbm1" and resid 48 and name ca)
!       (segid="sbm1" and resid 48 and name c)
!       (segid="sbm1" and resid 49 and name n) 1  74.6 105.4 2 
!assign (segid="sbm2" and resid 48 and name n)
!       (segid="sbm2" and resid 48 and name ca)
!       (segid="sbm2" and resid 48 and name c)
!       (segid="sbm2" and resid 49 and name n) 1  74.6 105.4 2 
!too broad


!E49, ave phi = -98.81, phi std = 19.41
!assign (segid="sbm1" and resid 48 and name c)
!       (segid="sbm1" and resid 49 and name n)
!       (segid="sbm1" and resid 49 and name ca)
!       (segid="sbm1" and resid 49 and name c) 1  -98.81 25.82 2 
!assign (segid="sbm2" and resid 48 and name c)
!       (segid="sbm2" and resid 49 and name n)
!       (segid="sbm2" and resid 49 and name ca)
!       (segid="sbm2" and resid 49 and name c) 1  -98.81 25.82 2 

!E49, ave psi = 91.14, psi std = 63.98
!assign (segid="sbm1" and resid 49 and name n)
!       (segid="sbm1" and resid 49 and name ca)
!       (segid="sbm1" and resid 49 and name c)
!       (segid="sbm1" and resid 50 and name n) 1  121.14 60 2 
!assign (segid="sbm2" and resid 49 and name n)
!       (segid="sbm2" and resid 49 and name ca)
!       (segid="sbm2" and resid 49 and name c)
!       (segid="sbm2" and resid 50 and name n) 1  121.14 60 2 
!too broad ; added based on NOEs 


!Q50, ave phi = -60.60, phi std = 8.55
assign (segid="sbm1" and resid 49 and name c)
       (segid="sbm1" and resid 50 and name n)
       (segid="sbm1" and resid 50 and name ca)
       (segid="sbm1" and resid 50 and name c) 1  -60.60 14.10 2 
assign (segid="sbm2" and resid 49 and name c)
       (segid="sbm2" and resid 50 and name n)
       (segid="sbm2" and resid 50 and name ca)
       (segid="sbm2" and resid 50 and name c) 1  -60.60 14.10 2 

!Q50, ave psi = -38.65, psi std = 9.89
assign (segid="sbm1" and resid 50 and name n)
       (segid="sbm1" and resid 50 and name ca)
       (segid="sbm1" and resid 50 and name c)
       (segid="sbm1" and resid 51 and name n) 1  -38.65 15.78 2 
assign (segid="sbm2" and resid 50 and name n)
       (segid="sbm2" and resid 50 and name ca)
       (segid="sbm2" and resid 50 and name c)
       (segid="sbm2" and resid 51 and name n) 1  -38.65 15.78 2 



!E51, ave phi = -61.77, phi std = 5.13
assign (segid="sbm1" and resid 50 and name c)
       (segid="sbm1" and resid 51 and name n)
       (segid="sbm1" and resid 51 and name ca)
       (segid="sbm1" and resid 51 and name c) 1  -61.77 7.26 2 
assign (segid="sbm2" and resid 50 and name c)
       (segid="sbm2" and resid 51 and name n)
       (segid="sbm2" and resid 51 and name ca)
       (segid="sbm2" and resid 51 and name c) 1  -61.77 7.26 2 

!E51, ave psi = -40.29, psi std = 5.01
assign (segid="sbm1" and resid 51 and name n)
       (segid="sbm1" and resid 51 and name ca)
       (segid="sbm1" and resid 51 and name c)
       (segid="sbm1" and resid 52 and name n) 1  -40.29 10.02 2 
assign (segid="sbm2" and resid 51 and name n)
       (segid="sbm2" and resid 51 and name ca)
       (segid="sbm2" and resid 51 and name c)
       (segid="sbm2" and resid 52 and name n) 1  -40.29 10.02 2 



!V52, ave phi = -66.35, phi std = 6.06
assign (segid="sbm1" and resid 51 and name c)
       (segid="sbm1" and resid 52 and name n)
       (segid="sbm1" and resid 52 and name ca)
       (segid="sbm1" and resid 52 and name c) 1  -66.35 9.12 2 
assign (segid="sbm2" and resid 51 and name c)
       (segid="sbm2" and resid 52 and name n)
       (segid="sbm2" and resid 52 and name ca)
       (segid="sbm2" and resid 52 and name c) 1  -66.35 9.12 2 

!V52, ave psi = -45.30, psi std = 4.54
assign (segid="sbm1" and resid 52 and name n)
       (segid="sbm1" and resid 52 and name ca)
       (segid="sbm1" and resid 52 and name c)
       (segid="sbm1" and resid 53 and name n) 1  -45.30 6.08 2 
assign (segid="sbm2" and resid 52 and name n)
       (segid="sbm2" and resid 52 and name ca)
       (segid="sbm2" and resid 52 and name c)
       (segid="sbm2" and resid 53 and name n) 1  -45.30 6.08 2 



!V53, ave phi = -63.93, phi std = 4.47
assign (segid="sbm1" and resid 52 and name c)
       (segid="sbm1" and resid 53 and name n)
       (segid="sbm1" and resid 53 and name ca)
       (segid="sbm1" and resid 53 and name c) 1  -73.93 9.93 2 
assign (segid="sbm2" and resid 52 and name c)
       (segid="sbm2" and resid 53 and name n)
       (segid="sbm2" and resid 53 and name ca)
       (segid="sbm2" and resid 53 and name c) 1  -73.93 9.93 2 
!modified on 6/2/98 based on HNHA of 6.3 Hz

!V53, ave psi = -43.71, psi std = 4.72
assign (segid="sbm1" and resid 53 and name n)
       (segid="sbm1" and resid 53 and name ca)
       (segid="sbm1" and resid 53 and name c)
       (segid="sbm1" and resid 54 and name n) 1  -44.71 7.44 2 
assign (segid="sbm2" and resid 53 and name n)
       (segid="sbm2" and resid 53 and name ca)
       (segid="sbm2" and resid 53 and name c)
       (segid="sbm2" and resid 54 and name n) 1  -44.71 7.44 2 



!D54, ave phi = -59.33, phi std = 4.19
assign (segid="sbm1" and resid 53 and name c)
       (segid="sbm1" and resid 54 and name n)
       (segid="sbm1" and resid 54 and name ca)
       (segid="sbm1" and resid 54 and name c) 1  -59.33 5.37 2 
assign (segid="sbm2" and resid 53 and name c)
       (segid="sbm2" and resid 54 and name n)
       (segid="sbm2" and resid 54 and name ca)
       (segid="sbm2" and resid 54 and name c) 1  -59.33 5.37 2 

!D54, ave psi = -40.48, psi std = 5.76
assign (segid="sbm1" and resid 54 and name n)
       (segid="sbm1" and resid 54 and name ca)
       (segid="sbm1" and resid 54 and name c)
       (segid="sbm1" and resid 55 and name n) 1  -40.48 8.51 2 
assign (segid="sbm2" and resid 54 and name n)
       (segid="sbm2" and resid 54 and name ca)
       (segid="sbm2" and resid 54 and name c)
       (segid="sbm2" and resid 55 and name n) 1  -40.48 8.51 2 



!K55, ave phi = -64.35, phi std = 4.15
assign (segid="sbm1" and resid 54 and name c)
       (segid="sbm1" and resid 55 and name n)
       (segid="sbm1" and resid 55 and name ca)
       (segid="sbm1" and resid 55 and name c) 1  -63.35 6.30 2 
assign (segid="sbm2" and resid 54 and name c)
       (segid="sbm2" and resid 55 and name n)
       (segid="sbm2" and resid 55 and name ca)
       (segid="sbm2" and resid 55 and name c) 1  -63.35 6.30 2 

!K55, ave psi = -37.91, psi std = 5.08
assign (segid="sbm1" and resid 55 and name n)
       (segid="sbm1" and resid 55 and name ca)
       (segid="sbm1" and resid 55 and name c)
       (segid="sbm1" and resid 56 and name n) 1  -37.91 8.17 2 
assign (segid="sbm2" and resid 55 and name n)
       (segid="sbm2" and resid 55 and name ca)
       (segid="sbm2" and resid 55 and name c)
       (segid="sbm2" and resid 56 and name n) 1  -37.91 8.17 2 



!V56, ave phi = -63.58, phi std = 4.63
assign (segid="sbm1" and resid 55 and name c)
       (segid="sbm1" and resid 56 and name n)
       (segid="sbm1" and resid 56 and name ca)
       (segid="sbm1" and resid 56 and name c) 1  -63.58 9.27 2 
assign (segid="sbm2" and resid 55 and name c)
       (segid="sbm2" and resid 56 and name n)
       (segid="sbm2" and resid 56 and name ca)
       (segid="sbm2" and resid 56 and name c) 1  -63.58 9.27 2 

!V56, ave psi = -43.91, psi std = 4.13
assign (segid="sbm1" and resid 56 and name n)
       (segid="sbm1" and resid 56 and name ca)
       (segid="sbm1" and resid 56 and name c)
       (segid="sbm1" and resid 57 and name n) 1  -43.91 8.26 2 
assign (segid="sbm2" and resid 56 and name n)
       (segid="sbm2" and resid 56 and name ca)
       (segid="sbm2" and resid 56 and name c)
       (segid="sbm2" and resid 57 and name n) 1  -43.91 8.26 2 



!M57, ave phi = -62.94, phi std = 4.75
assign (segid="sbm1" and resid 56 and name c)
       (segid="sbm1" and resid 57 and name n)
       (segid="sbm1" and resid 57 and name ca)
       (segid="sbm1" and resid 57 and name c) 1  -62.94 9.50 2 
assign (segid="sbm2" and resid 56 and name c)
       (segid="sbm2" and resid 57 and name n)
       (segid="sbm2" and resid 57 and name ca)
       (segid="sbm2" and resid 57 and name c) 1  -62.94 9.50 2 

!M57, ave psi = -38.11, psi std = 7.02
assign (segid="sbm1" and resid 57 and name n)
       (segid="sbm1" and resid 57 and name ca)
       (segid="sbm1" and resid 57 and name c)
       (segid="sbm1" and resid 58 and name n) 1  -38.11 14.03 2 
assign (segid="sbm2" and resid 57 and name n)
       (segid="sbm2" and resid 57 and name ca)
       (segid="sbm2" and resid 57 and name c)
       (segid="sbm2" and resid 58 and name n) 1  -38.11 14.03 2 



!E58, ave phi = -63.58, phi std = 4.44
assign (segid="sbm1" and resid 57 and name c)
       (segid="sbm1" and resid 58 and name n)
       (segid="sbm1" and resid 58 and name ca)
       (segid="sbm1" and resid 58 and name c) 1  -63.58 6.87 2 
assign (segid="sbm2" and resid 57 and name c)
       (segid="sbm2" and resid 58 and name n)
       (segid="sbm2" and resid 58 and name ca)
       (segid="sbm2" and resid 58 and name c) 1  -63.58 6.87 2 

!E58, ave psi = -43.96, psi std = 6.40
assign (segid="sbm1" and resid 58 and name n)
       (segid="sbm1" and resid 58 and name ca)
       (segid="sbm1" and resid 58 and name c)
       (segid="sbm1" and resid 59 and name n) 1  -43.96 9.80 2 
assign (segid="sbm2" and resid 58 and name n)
       (segid="sbm2" and resid 58 and name ca)
       (segid="sbm2" and resid 58 and name c)
       (segid="sbm2" and resid 59 and name n) 1  -43.96 9.80 2 



!T59, ave phi = -64.65, phi std = 3.45
assign (segid="sbm1" and resid 58 and name c)
       (segid="sbm1" and resid 59 and name n)
       (segid="sbm1" and resid 59 and name ca)
       (segid="sbm1" and resid 59 and name c) 1  -64.65 4.89 2 
assign (segid="sbm2" and resid 58 and name c)
       (segid="sbm2" and resid 59 and name n)
       (segid="sbm2" and resid 59 and name ca)
       (segid="sbm2" and resid 59 and name c) 1  -64.65 4.89 2 

!T59, ave psi = -41.47, psi std = 4.30
assign (segid="sbm1" and resid 59 and name n)
       (segid="sbm1" and resid 59 and name ca)
       (segid="sbm1" and resid 59 and name c)
       (segid="sbm1" and resid 60 and name n) 1  -41.47 6.60 2 
assign (segid="sbm2" and resid 59 and name n)
       (segid="sbm2" and resid 59 and name ca)
       (segid="sbm2" and resid 59 and name c)
       (segid="sbm2" and resid 60 and name n) 1  -41.47 6.60 2 

!L60, ave phi = -64.34, phi std = 2.61
assign (segid="sbm1" and resid 59 and name c)
       (segid="sbm1" and resid 60 and name n)
       (segid="sbm1" and resid 60 and name ca)
       (segid="sbm1" and resid 60 and name c) 1  -64.34 4.21 2 
assign (segid="sbm2" and resid 59 and name c)
       (segid="sbm2" and resid 60 and name n)
       (segid="sbm2" and resid 60 and name ca)
       (segid="sbm2" and resid 60 and name c) 1  -64.34 4.21 2 

!L60, ave psi = -39.49, psi std = 10.10
assign (segid="sbm1" and resid 60 and name n)
       (segid="sbm1" and resid 60 and name ca)
       (segid="sbm1" and resid 60 and name c)
       (segid="sbm1" and resid 61 and name n) 1  -43.49 15.19 2 
assign (segid="sbm2" and resid 60 and name n)
       (segid="sbm2" and resid 60 and name ca)
       (segid="sbm2" and resid 60 and name c)
       (segid="sbm2" and resid 61 and name n) 1  -43.49 15.19 2 

!D61, ave phi = -61.58, phi std = 8.37
assign (segid="sbm1" and resid 60 and name c)
       (segid="sbm1" and resid 61 and name n)
       (segid="sbm1" and resid 61 and name ca)
       (segid="sbm1" and resid 61 and name c) 1  -61.58 10.73 2 
assign (segid="sbm2" and resid 60 and name c)
       (segid="sbm2" and resid 61 and name n)
       (segid="sbm2" and resid 61 and name ca)
       (segid="sbm2" and resid 61 and name c) 1  -61.58 10.73 2 

!D61, ave psi = -43.99, psi std = 7.18
assign (segid="sbm1" and resid 61 and name n)
       (segid="sbm1" and resid 61 and name ca)
       (segid="sbm1" and resid 61 and name c)
       (segid="sbm1" and resid 62 and name n) 1  -41.99 21.35 2 
assign (segid="sbm2" and resid 61 and name n)
       (segid="sbm2" and resid 61 and name ca)
       (segid="sbm2" and resid 61 and name c)
       (segid="sbm2" and resid 62 and name n) 1  -41.99 21.35 2 

!Modeled in the -90,51 seen in CaM to the 2nd position rather than the 1st
!as done below (This is tentative-DJW, but seems to be working)
!
!E62, ave phi = -61.58, phi std = 8.37
assign (segid="sbm1" and resid 61 and name c)
       (segid="sbm1" and resid 62 and name n)
       (segid="sbm1" and resid 62 and name ca)
       (segid="sbm1" and resid 62 and name c) 1  -91.58 10.73 2 
assign (segid="sbm2" and resid 61 and name c)
       (segid="sbm2" and resid 62 and name n)
       (segid="sbm2" and resid 62 and name ca)
       (segid="sbm2" and resid 62 and name c) 1  -91.58 10.73 2 

!E62, ave psi = -31.97, psi std = 13.30
assign (segid="sbm1" and resid 62 and name n)
       (segid="sbm1" and resid 62 and name ca)
       (segid="sbm1" and resid 62 and name c)
       (segid="sbm1" and resid 63 and name n) 1  51.97 10 2 
assign (segid="sbm2" and resid 62 and name n)
       (segid="sbm2" and resid 62 and name ca)
       (segid="sbm2" and resid 62 and name c)
       (segid="sbm2" and resid 63 and name n) 1  51.97 10 2 


!D63, ave phi = -103.35, phi std = 24.35
!AVE = -94.1 +/- 14.7 w/o 2 large values
assign (segid="sbm1" and resid 62 and name c)
       (segid="sbm1" and resid 63 and name n)
       (segid="sbm1" and resid 63 and name ca)
       (segid="sbm1" and resid 63 and name c) 1  -85 25 2 
assign (segid="sbm2" and resid 62 and name c)
       (segid="sbm2" and resid 63 and name n)
       (segid="sbm2" and resid 63 and name ca)
       (segid="sbm2" and resid 63 and name c) 1  -85 25 2 
!-60 to -110 based on talos and HNHA data 6/2/98

!D63, ave psi = -12.54, psi std = 84.41 (probably phi/psi = -95/0 ABX)
!       exclude 3 high values, 3.93 +/- 9.5
assign (segid="sbm1" and resid 63 and name n)
       (segid="sbm1" and resid 63 and name ca)
       (segid="sbm1" and resid 63 and name c)
       (segid="sbm1" and resid 64 and name n) 1  -12.54 15.2 2 !3.93 20.0 2 
assign (segid="sbm2" and resid 63 and name n)
       (segid="sbm2" and resid 63 and name ca)
       (segid="sbm2" and resid 63 and name c)
       (segid="sbm2" and resid 64 and name n) 1  -12.54 15.2 2 !3.93 20.0 2 

!G64, ave phi = 24.55, phi std = 57.83 HOMOLOGY WITH CAM SHIFTS
assign (segid="sbm1" and resid 63 and name c)
       (segid="sbm1" and resid 64 and name n)
       (segid="sbm1" and resid 64 and name ca)
       (segid="sbm1" and resid 64 and name c) 1  50.55 10.0 2 
assign (segid="sbm2" and resid 63 and name c)
       (segid="sbm2" and resid 64 and name n)
       (segid="sbm2" and resid 64 and name ca)
       (segid="sbm2" and resid 64 and name c) 1  50.55 10.0 2 

!G64, ave psi = -7.33, psi std = 52.27   HOMOLOGY WITH CAM SHIFTS
assign (segid="sbm1" and resid 64 and name n)
       (segid="sbm1" and resid 64 and name ca)
       (segid="sbm1" and resid 64 and name c)
       (segid="sbm1" and resid 65 and name n) 1  4 5.0 2 
assign (segid="sbm2" and resid 64 and name n)
       (segid="sbm2" and resid 64 and name ca)
       (segid="sbm2" and resid 64 and name c)
       (segid="sbm2" and resid 65 and name n) 1  4 5.0 2 
!both too broad with talos alone


!D65, ave phi = -92.96, phi std = 8.17
assign (segid="sbm1" and resid 64 and name c)
       (segid="sbm1" and resid 65 and name n)
       (segid="sbm1" and resid 65 and name ca)
       (segid="sbm1" and resid 65 and name c) 1  -100 15 2 !-92.96 17.33 2 
assign (segid="sbm2" and resid 64 and name c)
       (segid="sbm2" and resid 65 and name n)
       (segid="sbm2" and resid 65 and name ca)
       (segid="sbm2" and resid 65 and name c) 1  -100 15 2 !-92.96 17.33 2
!based on CaM
!based on talos and HNHA data 6/2/98 

!D65, ave psi = -4.93, psi std = 12.96
assign (segid="sbm1" and resid 65 and name n)
       (segid="sbm1" and resid 65 and name ca)
       (segid="sbm1" and resid 65 and name c)
       (segid="sbm1" and resid 66 and name n) 10 -20 10  2 !-4.93 25.92 2 
assign (segid="sbm2" and resid 65 and name n)
       (segid="sbm2" and resid 65 and name ca)
       (segid="sbm2" and resid 65 and name c)
       (segid="sbm2" and resid 66 and name n) 10 -20 10  2  !-4.93 25.92 2 
!based on CaM structure

!G66, ave phi = 57.75, phi std = 92.27 HOMOLOGY WITH CAM98/134
assign (segid="sbm1" and resid 65 and name c)
       (segid="sbm1" and resid 66 and name n)
       (segid="sbm1" and resid 66 and name ca)
       (segid="sbm1" and resid 66 and name c) 1  95 10   2 
assign (segid="sbm2" and resid 65 and name c)
       (segid="sbm2" and resid 66 and name n)
       (segid="sbm2" and resid 66 and name ca)
       (segid="sbm2" and resid 66 and name c) 1  95 10   2 

!G66, ave psi = -21.05, psi std = 90.29
assign (segid="sbm1" and resid 66 and name n)
       (segid="sbm1" and resid 66 and name ca)
       (segid="sbm1" and resid 66 and name c)
       (segid="sbm1" and resid 67 and name n) 1  2.5  10   2 !31.5 10.0 2 
assign (segid="sbm2" and resid 66 and name n)
       (segid="sbm2" and resid 66 and name ca)
       (segid="sbm2" and resid 66 and name c)
       (segid="sbm2" and resid 67 and name n) 1  2.5  10   2 !31.5 10.0 2 
!ave of calmodulin = 2.5 +/- 20.1  


!E67, ave phi = -116.44, phi std = 14.67
assign (segid="sbm1" and resid 66 and name c)
       (segid="sbm1" and resid 67 and name n)
       (segid="sbm1" and resid 67 and name ca)
       (segid="sbm1" and resid 67 and name c) 1  -116.44 22.34 2 
assign (segid="sbm2" and resid 66 and name c)
       (segid="sbm2" and resid 67 and name n)
       (segid="sbm2" and resid 67 and name ca)
       (segid="sbm2" and resid 67 and name c) 1  -116.44 22.34 2 

!E67, ave psi = 118.02, psi std = 62.75
assign (segid="sbm1" and resid 67 and name n)
       (segid="sbm1" and resid 67 and name ca)
       (segid="sbm1" and resid 67 and name c)
       (segid="sbm1" and resid 68 and name n) 1  148.02 15.50 2 
assign (segid="sbm2" and resid 67 and name n)
       (segid="sbm2" and resid 67 and name ca)
       (segid="sbm2" and resid 67 and name c)
       (segid="sbm2" and resid 68 and name n) 1  148.02 15.50 2 



!C68, ave phi = -110.95, phi std = 23.22
assign (segid="sbm1" and resid 67 and name c)
       (segid="sbm1" and resid 68 and name n)
       (segid="sbm1" and resid 68 and name ca)
       (segid="sbm1" and resid 68 and name c) 1  -110.95 10.44 2 
assign (segid="sbm2" and resid 67 and name c)
       (segid="sbm2" and resid 68 and name n)
       (segid="sbm2" and resid 68 and name ca)
       (segid="sbm2" and resid 68 and name c) 1  -110.95 10.44 2 

!C68, ave psi = 108.94, psi std = 47.83
assign (segid="sbm1" and resid 68 and name n)
       (segid="sbm1" and resid 68 and name ca)
       (segid="sbm1" and resid 68 and name c)
       (segid="sbm1" and resid 69 and name n) 1  118.94 10.67 2 
assign (segid="sbm2" and resid 68 and name n)
       (segid="sbm2" and resid 68 and name ca)
       (segid="sbm2" and resid 68 and name c)
       (segid="sbm2" and resid 69 and name n) 1  118.94 10.67 2 



!D69, ave phi = -106.59, phi std = 17.54 HOMOLOG WITH CAM101/137
assign (segid="sbm1" and resid 68 and name c)
       (segid="sbm1" and resid 69 and name n)
       (segid="sbm1" and resid 69 and name ca)
       (segid="sbm1" and resid 69 and name c) 1  -89.59 10.07 2 
assign (segid="sbm2" and resid 68 and name c)
       (segid="sbm2" and resid 69 and name n)
       (segid="sbm2" and resid 69 and name ca)
       (segid="sbm2" and resid 69 and name c) 1  -89.59 10.07 2 

!D69, ave psi = 104.36, psi std = 57.06
!       ave (w/o +42) = 151+/- 26.8
assign (segid="sbm1" and resid 69 and name n)
       (segid="sbm1" and resid 69 and name ca)
       (segid="sbm1" and resid 69 and name c)
       (segid="sbm1" and resid 70 and name n) 1  174.36 10.1 2 
assign (segid="sbm2" and resid 69 and name n)
       (segid="sbm2" and resid 69 and name ca)
       (segid="sbm2" and resid 69 and name c)
       (segid="sbm2" and resid 70 and name n) 1  174.36 10.1 2 



!F70, ave phi = -51.32, phi std = 32.74 homolg with cam
assign (segid="sbm1" and resid 69 and name c)
       (segid="sbm1" and resid 70 and name n)
       (segid="sbm1" and resid 70 and name ca)
       (segid="sbm1" and resid 70 and name c) 1  -61.32 8.48 2 
assign (segid="sbm2" and resid 69 and name c)
       (segid="sbm2" and resid 70 and name n)
       (segid="sbm2" and resid 70 and name ca)
       (segid="sbm2" and resid 70 and name c) 1  -61.32 8.48 2 
!one (+) phi, IJCH = 149.6

!F70, ave psi = -48.62, psi std = 22.99
assign (segid="sbm1" and resid 70 and name n)
       (segid="sbm1" and resid 70 and name ca)
       (segid="sbm1" and resid 70 and name c)
       (segid="sbm1" and resid 71 and name n) 1  -48.62 22 2 
assign (segid="sbm2" and resid 70 and name n)
       (segid="sbm2" and resid 70 and name ca)
       (segid="sbm2" and resid 70 and name c)
       (segid="sbm2" and resid 71 and name n) 1  -48.62 22 2 
!changed based on NOEs (i.e. large alpha-N) see also K29


!Q71, ave phi = -60.34, phi std = 6.50 homolog cam
assign (segid="sbm1" and resid 70 and name c)
       (segid="sbm1" and resid 71 and name n)
       (segid="sbm1" and resid 71 and name ca)
       (segid="sbm1" and resid 71 and name c) 1  -60.34 6.00 2 
assign (segid="sbm2" and resid 70 and name c)
       (segid="sbm2" and resid 71 and name n)
       (segid="sbm2" and resid 71 and name ca)
       (segid="sbm2" and resid 71 and name c) 1  -60.34 6.00 2 

!Q71, ave psi = -42.13, psi std = 10.44
assign (segid="sbm1" and resid 71 and name n)
       (segid="sbm1" and resid 71 and name ca)
       (segid="sbm1" and resid 71 and name c)
       (segid="sbm1" and resid 72 and name n) 1  -40.13 14.88 2 
assign (segid="sbm2" and resid 71 and name n)
       (segid="sbm2" and resid 71 and name ca)
       (segid="sbm2" and resid 71 and name c)
       (segid="sbm2" and resid 72 and name n) 1  -40.13 14.88 2 



!E72, ave phi = -63.17, phi std = 5.61
assign (segid="sbm1" and resid 71 and name c)
       (segid="sbm1" and resid 72 and name n)
       (segid="sbm1" and resid 72 and name ca)
       (segid="sbm1" and resid 72 and name c) 1  -63.17 6.22 2 
assign (segid="sbm2" and resid 71 and name c)
       (segid="sbm2" and resid 72 and name n)
       (segid="sbm2" and resid 72 and name ca)
       (segid="sbm2" and resid 72 and name c) 1  -63.17 6.22 2 

!E72, ave psi = -38.89, psi std = 6.94
assign (segid="sbm1" and resid 72 and name n)
       (segid="sbm1" and resid 72 and name ca)
       (segid="sbm1" and resid 72 and name c)
       (segid="sbm1" and resid 73 and name n) 1  -38.89 8.87 2 
assign (segid="sbm2" and resid 72 and name n)
       (segid="sbm2" and resid 72 and name ca)
       (segid="sbm2" and resid 72 and name c)
       (segid="sbm2" and resid 73 and name n) 1  -38.89 8.87 2 

!F73, ave phi = -63.28, phi std = 4.28
assign (segid="sbm1" and resid 72 and name c)
       (segid="sbm1" and resid 73 and name n)
       (segid="sbm1" and resid 73 and name ca)
       (segid="sbm1" and resid 73 and name c) 1  -63.28 8.57 2 
assign (segid="sbm2" and resid 72 and name c)
       (segid="sbm2" and resid 73 and name n)
       (segid="sbm2" and resid 73 and name ca)
       (segid="sbm2" and resid 73 and name c) 1  -63.28 8.57 2 

!F73, ave psi = -40.81, psi std = 12.44
assign (segid="sbm1" and resid 73 and name n)
       (segid="sbm1" and resid 73 and name ca)
       (segid="sbm1" and resid 73 and name c)
       (segid="sbm1" and resid 74 and name n) 1  -45.81 24.89 2 
assign (segid="sbm2" and resid 73 and name n)
       (segid="sbm2" and resid 73 and name ca)
       (segid="sbm2" and resid 73 and name c)
       (segid="sbm2" and resid 74 and name n) 1  -45.81 24.89 2 


!M74, ave phi = -60.69, phi std = 7.59
assign (segid="sbm1" and resid 73 and name c)
       (segid="sbm1" and resid 74 and name n)
       (segid="sbm1" and resid 74 and name ca)
       (segid="sbm1" and resid 74 and name c) 1  -60.69 10.18 2 
assign (segid="sbm2" and resid 73 and name c)
       (segid="sbm2" and resid 74 and name n)
       (segid="sbm2" and resid 74 and name ca)
       (segid="sbm2" and resid 74 and name c) 1  -60.69 10.18 2 

!M74, ave psi = -39.41, psi std = 11.58
assign (segid="sbm1" and resid 74 and name n)
       (segid="sbm1" and resid 74 and name ca)
       (segid="sbm1" and resid 74 and name c)
       (segid="sbm1" and resid 75 and name n) 1  -39.41 13.16 2 
assign (segid="sbm2" and resid 74 and name n)
       (segid="sbm2" and resid 74 and name ca)
       (segid="sbm2" and resid 74 and name c)
       (segid="sbm2" and resid 75 and name n) 1  -39.41 13.16 2 


!A75, ave phi = -63.25, phi std = 8.30
assign (segid="sbm1" and resid 74 and name c)
       (segid="sbm1" and resid 75 and name n)
       (segid="sbm1" and resid 75 and name ca)
       (segid="sbm1" and resid 75 and name c) 1  -63.25 10.60 2 
assign (segid="sbm2" and resid 74 and name c)
       (segid="sbm2" and resid 75 and name n)
       (segid="sbm2" and resid 75 and name ca)
       (segid="sbm2" and resid 75 and name c) 1  -63.25 10.60 2 

!A75, ave psi = -43.43, psi std = 8.57
assign (segid="sbm1" and resid 75 and name n)
       (segid="sbm1" and resid 75 and name ca)
       (segid="sbm1" and resid 75 and name c)
       (segid="sbm1" and resid 76 and name n) 1  -43.43 10.14 2 
assign (segid="sbm2" and resid 75 and name n)
       (segid="sbm2" and resid 75 and name ca)
       (segid="sbm2" and resid 75 and name c)
       (segid="sbm2" and resid 76 and name n) 1  -43.43 10.14 2 



!F76, ave phi = -62.53, phi std = 4.91
assign (segid="sbm1" and resid 75 and name c)
       (segid="sbm1" and resid 76 and name n)
       (segid="sbm1" and resid 76 and name ca)
       (segid="sbm1" and resid 76 and name c) 1  -62.53 6.81 2 
assign (segid="sbm2" and resid 75 and name c)
       (segid="sbm2" and resid 76 and name n)
       (segid="sbm2" and resid 76 and name ca)
       (segid="sbm2" and resid 76 and name c) 1  -62.53 6.81 2 

!F76, ave psi = -45.28, psi std = 6.98
assign (segid="sbm1" and resid 76 and name n)
       (segid="sbm1" and resid 76 and name ca)
       (segid="sbm1" and resid 76 and name c)
       (segid="sbm1" and resid 77 and name n) 1  -45.28 10.96 2 
assign (segid="sbm2" and resid 76 and name n)
       (segid="sbm2" and resid 76 and name ca)
       (segid="sbm2" and resid 76 and name c)
       (segid="sbm2" and resid 77 and name n) 1  -45.28 10.96 2 



!V77, ave phi = -64.69, phi std = 5.85
assign (segid="sbm1" and resid 76 and name c)
       (segid="sbm1" and resid 77 and name n)
       (segid="sbm1" and resid 77 and name ca)
       (segid="sbm1" and resid 77 and name c) 1  -64.69 8.69 2 
assign (segid="sbm2" and resid 76 and name c)
       (segid="sbm2" and resid 77 and name n)
       (segid="sbm2" and resid 77 and name ca)
       (segid="sbm2" and resid 77 and name c) 1  -64.69 8.69 2 

!V77, ave psi = -46.65, psi std = 6.87
assign (segid="sbm1" and resid 77 and name n)
       (segid="sbm1" and resid 77 and name ca)
       (segid="sbm1" and resid 77 and name c)
       (segid="sbm1" and resid 78 and name n) 1  -46.65 10.74 2 
assign (segid="sbm2" and resid 77 and name n)
       (segid="sbm2" and resid 77 and name ca)
       (segid="sbm2" and resid 77 and name c)
       (segid="sbm2" and resid 78 and name n) 1  -46.65 10.74 2 



!S78, ave phi = -62.29, phi std = 5.73
assign (segid="sbm1" and resid 77 and name c)
       (segid="sbm1" and resid 78 and name n)
       (segid="sbm1" and resid 78 and name ca)
       (segid="sbm1" and resid 78 and name c) 1  -62.29 7.46 2 
assign (segid="sbm2" and resid 77 and name c)
       (segid="sbm2" and resid 78 and name n)
       (segid="sbm2" and resid 78 and name ca)
       (segid="sbm2" and resid 78 and name c) 1  -62.29 7.46 2 

!S78, ave psi = -44.90, psi std = 5.34
assign (segid="sbm1" and resid 78 and name n)
       (segid="sbm1" and resid 78 and name ca)
       (segid="sbm1" and resid 78 and name c)
       (segid="sbm1" and resid 79 and name n) 1  -44.90 7.67 2 
assign (segid="sbm2" and resid 78 and name n)
       (segid="sbm2" and resid 78 and name ca)
       (segid="sbm2" and resid 78 and name c)
       (segid="sbm2" and resid 79 and name n) 1  -44.90 7.67 2 



!M79, ave phi = -60.94, phi std = 6.18
assign (segid="sbm1" and resid 78 and name c)
       (segid="sbm1" and resid 79 and name n)
       (segid="sbm1" and resid 79 and name ca)
       (segid="sbm1" and resid 79 and name c) 1  -60.94 7.35 2 
assign (segid="sbm2" and resid 78 and name c)
       (segid="sbm2" and resid 79 and name n)
       (segid="sbm2" and resid 79 and name ca)
       (segid="sbm2" and resid 79 and name c) 1  -60.94 7.35 2 

!M79, ave psi = -46.23, psi std = 5.50
assign (segid="sbm1" and resid 79 and name n)
       (segid="sbm1" and resid 79 and name ca)
       (segid="sbm1" and resid 79 and name c)
       (segid="sbm1" and resid 80 and name n) 1  -46.23 7.00 2 
assign (segid="sbm2" and resid 79 and name n)
       (segid="sbm2" and resid 79 and name ca)
       (segid="sbm2" and resid 79 and name c)
       (segid="sbm2" and resid 80 and name n) 1  -46.23 7.00 2 



!V80, ave phi = -63.63, phi std = 5.72
assign (segid="sbm1" and resid 79 and name c)
       (segid="sbm1" and resid 80 and name n)
       (segid="sbm1" and resid 80 and name ca)
       (segid="sbm1" and resid 80 and name c) 1  -63.63 7.44 2 
assign (segid="sbm2" and resid 79 and name c)
       (segid="sbm2" and resid 80 and name n)
       (segid="sbm2" and resid 80 and name ca)
       (segid="sbm2" and resid 80 and name c) 1  -63.63 7.44 2 

!V80, ave psi = -45.62, psi std = 7.27
assign (segid="sbm1" and resid 80 and name n)
       (segid="sbm1" and resid 80 and name ca)
       (segid="sbm1" and resid 80 and name c)
       (segid="sbm1" and resid 81 and name n) 1  -45.62 10.54 2 
assign (segid="sbm2" and resid 80 and name n)
       (segid="sbm2" and resid 80 and name ca)
       (segid="sbm2" and resid 80 and name c)
       (segid="sbm2" and resid 81 and name n) 1  -45.62 10.54 2 



!T81, ave phi = -62.48, phi std = 3.65
assign (segid="sbm1" and resid 80 and name c)
       (segid="sbm1" and resid 81 and name n)
       (segid="sbm1" and resid 81 and name ca)
       (segid="sbm1" and resid 81 and name c) 1  -62.48 5.30 2 
assign (segid="sbm2" and resid 80 and name c)
       (segid="sbm2" and resid 81 and name n)
       (segid="sbm2" and resid 81 and name ca)
       (segid="sbm2" and resid 81 and name c) 1  -62.48 5.30 2 

!T81, ave psi = -44.73, psi std = 3.87
assign (segid="sbm1" and resid 81 and name n)
       (segid="sbm1" and resid 81 and name ca)
       (segid="sbm1" and resid 81 and name c)
       (segid="sbm1" and resid 82 and name n) 1  -44.73 5.75 2 
assign (segid="sbm2" and resid 81 and name n)
       (segid="sbm2" and resid 81 and name ca)
       (segid="sbm2" and resid 81 and name c)
       (segid="sbm2" and resid 82 and name n) 1  -44.73 5.75 2 



!T82, ave phi = -60.26, phi std = 5.37
assign (segid="sbm1" and resid 81 and name c)
       (segid="sbm1" and resid 82 and name n)
       (segid="sbm1" and resid 82 and name ca)
       (segid="sbm1" and resid 82 and name c) 1  -60.26 10.74 2 
assign (segid="sbm2" and resid 81 and name c)
       (segid="sbm2" and resid 82 and name n)
       (segid="sbm2" and resid 82 and name ca)
       (segid="sbm2" and resid 82 and name c) 1  -60.26 10.74 2 

!T82, ave psi = -38.82, psi std = 8.82
assign (segid="sbm1" and resid 82 and name n)
       (segid="sbm1" and resid 82 and name ca)
       (segid="sbm1" and resid 82 and name c)
       (segid="sbm1" and resid 83 and name n) 1  -38.82 11.65 2 
assign (segid="sbm2" and resid 82 and name n)
       (segid="sbm2" and resid 82 and name ca)
       (segid="sbm2" and resid 82 and name c)
       (segid="sbm2" and resid 83 and name n) 1  -38.82 11.65 2 



!A83, ave phi = -76.96, phi std = 62.45
assign (segid="sbm1" and resid 82 and name c)
       (segid="sbm1" and resid 83 and name n)
       (segid="sbm1" and resid 83 and name ca)
       (segid="sbm1" and resid 83 and name c) 1  -95 38 2 
assign (segid="sbm2" and resid 82 and name c)
       (segid="sbm2" and resid 83 and name n)
       (segid="sbm2" and resid 83 and name ca)
       (segid="sbm2" and resid 83 and name c) 1  -95 38 2 
!one (+) phi, 1JCH = 143.0, ave = -95 +/- 25.4 w/o it

!A83, ave psi = -2.23, psi std = 89.78
!       ave = -20 +/- 20 w/o 3 in beta region
assign (segid="sbm1" and resid 83 and name n)
       (segid="sbm1" and resid 83 and name ca)
       (segid="sbm1" and resid 83 and name c)
       (segid="sbm1" and resid 84 and name n) 1  -20.23 30 2 
assign (segid="sbm2" and resid 83 and name n)
       (segid="sbm2" and resid 83 and name ca)
       (segid="sbm2" and resid 83 and name c)
       (segid="sbm2" and resid 84 and name n) 1  -20.23 30 2 



!C84, ave phi = -80.82, phi std = 14.88
assign (segid="sbm1" and resid 83 and name c)
       (segid="sbm1" and resid 84 and name n)
       (segid="sbm1" and resid 84 and name ca)
       (segid="sbm1" and resid 84 and name c) 1  -105.82 29.76 2 
assign (segid="sbm2" and resid 83 and name c)
       (segid="sbm2" and resid 84 and name n)
       (segid="sbm2" and resid 84 and name ca)
       (segid="sbm2" and resid 84 and name c) 1  -105.82 29.76 2 

!C84, ave psi = 44.65, psi std = 93.04
assign (segid="sbm1" and resid 84 and name n)
       (segid="sbm1" and resid 84 and name ca)
       (segid="sbm1" and resid 84 and name c)
       (segid="sbm1" and resid 85 and name n) 1  60 90 2 
assign (segid="sbm2" and resid 84 and name n)
       (segid="sbm2" and resid 84 and name ca)
       (segid="sbm2" and resid 84 and name c)
       (segid="sbm2" and resid 85 and name n) 1  60 90 2 
!too broad


!H85, ave phi = -53.22, phi std = 63.77
!assign (segid="sbm1" and resid 84 and name c)
!       (segid="sbm1" and resid 85 and name n)
!       (segid="sbm1" and resid 85 and name ca)
!       (segid="sbm1" and resid 85 and name c) 1  -53.22 127.54 2 
!assign (segid="sbm2" and resid 84 and name c)
!       (segid="sbm2" and resid 85 and name n)
!       (segid="sbm2" and resid 85 and name ca)
!       (segid="sbm2" and resid 85 and name c) 1  -53.22 127.54 2 
!
!H85, ave psi = 12.66, psi std = 95.27
!assign (segid="sbm1" and resid 85 and name n)
!       (segid="sbm1" and resid 85 and name ca)
!       (segid="sbm1" and resid 85 and name c)
!       (segid="sbm1" and resid 86 and name n) 1  12.66 190.54 2 
!assign (segid="sbm2" and resid 85 and name n)
!       (segid="sbm2" and resid 85 and name ca)
!       (segid="sbm2" and resid 85 and name c)
!       (segid="sbm2" and resid 86 and name n) 1  12.66 190.54 2 
!no chem shift data



!E86, ave phi = -79.62, phi std = 29.71
!assign (segid="sbm1" and resid 85 and name c)
!       (segid="sbm1" and resid 86 and name n)
!       (segid="sbm1" and resid 86 and name ca)
!       (segid="sbm1" and resid 86 and name c) 1  -79.62 59.43 2 
!assign (segid="sbm2" and resid 85 and name c)
!       (segid="sbm2" and resid 86 and name n)
!       (segid="sbm2" and resid 86 and name ca)
!       (segid="sbm2" and resid 86 and name c) 1  -79.62 59.43 2 

!E86, ave psi = -10.49, psi std = 55.70
!assign (segid="sbm1" and resid 86 and name n)
!       (segid="sbm1" and resid 86 and name ca)
!       (segid="sbm1" and resid 86 and name c)
!       (segid="sbm1" and resid 87 and name n) 1  -10.49 111.41 2 
!assign (segid="sbm2" and resid 86 and name n)
!       (segid="sbm2" and resid 86 and name ca)
!       (segid="sbm2" and resid 86 and name c)
!       (segid="sbm2" and resid 87 and name n) 1  -10.49 111.41 2 
! no chem shift data


!F87, ave phi = -50.22, phi std = 42.50
assign (segid="sbm1" and resid 86 and name c)
       (segid="sbm1" and resid 87 and name n)
       (segid="sbm1" and resid 87 and name ca)
       (segid="sbm1" and resid 87 and name c) 1  -65.22 5.00 2 
assign (segid="sbm2" and resid 86 and name c)
       (segid="sbm2" and resid 87 and name n)
       (segid="sbm2" and resid 87 and name ca)
       (segid="sbm2" and resid 87 and name c) 1  -65.22 5.00 2 
!one (+) phi, 1JCH = 149.8

!F87, ave psi = -17.24, psi std = 59.87
assign (segid="sbm1" and resid 87 and name n)
       (segid="sbm1" and resid 87 and name ca)
       (segid="sbm1" and resid 87 and name c)
       (segid="sbm1" and resid 88 and name n) 1  -40.24 12.6 2 
assign (segid="sbm2" and resid 87 and name n)
       (segid="sbm2" and resid 87 and name ca)
       (segid="sbm2" and resid 87 and name c)
       (segid="sbm2" and resid 88 and name n) 1  -40.24 12.6 2 



!F88, ave phi = -74.80, phi std = 13.24
assign (segid="sbm1" and resid 87 and name c)
       (segid="sbm1" and resid 88 and name n)
       (segid="sbm1" and resid 88 and name ca)
       (segid="sbm1" and resid 88 and name c) 1  -74.80 20.47 2 
assign (segid="sbm2" and resid 87 and name c)
       (segid="sbm2" and resid 88 and name n)
       (segid="sbm2" and resid 88 and name ca)
       (segid="sbm2" and resid 88 and name c) 1  -74.80 20.47 2 

!F88, ave psi = -16.07, psi std = 16.77
assign (segid="sbm1" and resid 88 and name n)
       (segid="sbm1" and resid 88 and name ca)
       (segid="sbm1" and resid 88 and name c)
       (segid="sbm1" and resid 89 and name n) 1  -16.07 23.54 2 
assign (segid="sbm2" and resid 88 and name n)
       (segid="sbm2" and resid 88 and name ca)
       (segid="sbm2" and resid 88 and name c)
       (segid="sbm2" and resid 89 and name n) 1  -16.07 23.54 2 



!E89, ave phi = -87.02, phi std = 27.87
assign (segid="sbm1" and resid 88 and name c)
       (segid="sbm1" and resid 89 and name n)
       (segid="sbm1" and resid 89 and name ca)
       (segid="sbm1" and resid 89 and name c) 1  -75.02 30.74 2 
assign (segid="sbm2" and resid 88 and name c)
       (segid="sbm2" and resid 89 and name n)
       (segid="sbm2" and resid 89 and name ca)
       (segid="sbm2" and resid 89 and name c) 1  -75.02 30.74 2 

!E89, ave psi = 62.52, psi std = 89.41
assign (segid="sbm1" and resid 89 and name n)
       (segid="sbm1" and resid 89 and name ca)
       (segid="sbm1" and resid 89 and name c)
       (segid="sbm1" and resid 90 and name n) 1  62.52 90 2 
assign (segid="sbm2" and resid 89 and name n)
       (segid="sbm2" and resid 89 and name ca)
       (segid="sbm2" and resid 89 and name c)
       (segid="sbm2" and resid 90 and name n) 1  62.52 90 2 
!too broad; based on NOEs 5/22/98


!H90, ave phi = -85.70, phi std = 14.41
assign (segid="sbm1" and resid 89 and name c)
       (segid="sbm1" and resid 90 and name n)
       (segid="sbm1" and resid 90 and name ca)
       (segid="sbm1" and resid 90 and name c) 1  -80.70 20.81 2 
assign (segid="sbm2" and resid 89 and name c)
       (segid="sbm2" and resid 90 and name n)
       (segid="sbm2" and resid 90 and name ca)
       (segid="sbm2" and resid 90 and name c) 1  -80.70 20.81 2 

!H90, ave psi = 87.22, psi std = 66.88
assign (segid="sbm1" and resid 90 and name n)
       (segid="sbm1" and resid 90 and name ca)
       (segid="sbm1" and resid 90 and name c)
       (segid="sbm1" and resid 91 and name n) 1  60 90 2 
assign (segid="sbm2" and resid 90 and name n)
       (segid="sbm2" and resid 90 and name ca)
       (segid="sbm2" and resid 90 and name c)
       (segid="sbm2" and resid 91 and name n) 1  60 90 2 

! too broad; based on NOEs 5/22/98
! file= asbd_dsym.tbl  4/9/96
! Distance Symmetry Restraints for S100b dimer
! ACD 4/9/96
! references:
!       Michael Nilges, 1993, Proteins:Structure, Function, Genetics 17:297-309
!       X-PLOR v3.1 manual
 
assign (segid="sbm1" and resid 0 and name ca) (segid="sbm2" and resid 91 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 0 and name ca) (segid="sbm1" and resid 91 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 1 and name ca) (segid="sbm2" and resid 90 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 1 and name ca) (segid="sbm1" and resid 90 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 2 and name ca) (segid="sbm2" and resid 89 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 2 and name ca) (segid="sbm1" and resid 89 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 3 and name ca) (segid="sbm2" and resid 88 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 3 and name ca) (segid="sbm1" and resid 88 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 4 and name ca) (segid="sbm2" and resid 87 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 4 and name ca) (segid="sbm1" and resid 87 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 5 and name ca) (segid="sbm2" and resid 86 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 5 and name ca) (segid="sbm1" and resid 86 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 6 and name ca) (segid="sbm2" and resid 85 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 6 and name ca) (segid="sbm1" and resid 85 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 7 and name ca) (segid="sbm2" and resid 84 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 7 and name ca) (segid="sbm1" and resid 84 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 8 and name ca) (segid="sbm2" and resid 83 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 8 and name ca) (segid="sbm1" and resid 83 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 9 and name ca) (segid="sbm2" and resid 82 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 9 and name ca) (segid="sbm1" and resid 82 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 10 and name ca) (segid="sbm2" and resid 81 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 10 and name ca) (segid="sbm1" and resid 81 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 11 and name ca) (segid="sbm2" and resid 80 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 11 and name ca) (segid="sbm1" and resid 80 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 12 and name ca) (segid="sbm2" and resid 79 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 12 and name ca) (segid="sbm1" and resid 79 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 13 and name ca) (segid="sbm2" and resid 78 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 13 and name ca) (segid="sbm1" and resid 78 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 14 and name ca) (segid="sbm2" and resid 77 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 14 and name ca) (segid="sbm1" and resid 77 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 15 and name ca) (segid="sbm2" and resid 76 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 15 and name ca) (segid="sbm1" and resid 76 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 16 and name ca) (segid="sbm2" and resid 75 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 16 and name ca) (segid="sbm1" and resid 75 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 17 and name ca) (segid="sbm2" and resid 74 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 17 and name ca) (segid="sbm1" and resid 74 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 16 and name ca) (segid="sbm2" and resid 73 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 16 and name ca) (segid="sbm1" and resid 73 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 17 and name ca) (segid="sbm2" and resid 72 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 17 and name ca) (segid="sbm1" and resid 72 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 18 and name ca) (segid="sbm2" and resid 71 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 18 and name ca) (segid="sbm1" and resid 71 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 19 and name ca) (segid="sbm2" and resid 70 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 19 and name ca) (segid="sbm1" and resid 70 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 20 and name ca) (segid="sbm2" and resid 69 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 20 and name ca) (segid="sbm1" and resid 69 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 21 and name ca) (segid="sbm2" and resid 68 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 21 and name ca) (segid="sbm1" and resid 68 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 22 and name ca) (segid="sbm2" and resid 67 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 22 and name ca) (segid="sbm1" and resid 67 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 23 and name ca) (segid="sbm2" and resid 66 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 23 and name ca) (segid="sbm1" and resid 66 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 24 and name ca) (segid="sbm2" and resid 65 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 24 and name ca) (segid="sbm1" and resid 65 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 25 and name ca) (segid="sbm2" and resid 64 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 25 and name ca) (segid="sbm1" and resid 64 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 26 and name ca) (segid="sbm2" and resid 63 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 26 and name ca) (segid="sbm1" and resid 63 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 27 and name ca) (segid="sbm2" and resid 62 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 27 and name ca) (segid="sbm1" and resid 62 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 28 and name ca) (segid="sbm2" and resid 61 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 28 and name ca) (segid="sbm1" and resid 61 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 29 and name ca) (segid="sbm2" and resid 60 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 29 and name ca) (segid="sbm1" and resid 60 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 30 and name ca) (segid="sbm2" and resid 59 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 30 and name ca) (segid="sbm1" and resid 59 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 31 and name ca) (segid="sbm2" and resid 58 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 31 and name ca) (segid="sbm1" and resid 58 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 32 and name ca) (segid="sbm2" and resid 57 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 32 and name ca) (segid="sbm1" and resid 57 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 33 and name ca) (segid="sbm2" and resid 56 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 33 and name ca) (segid="sbm1" and resid 56 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 34 and name ca) (segid="sbm2" and resid 55 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 34 and name ca) (segid="sbm1" and resid 55 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 35 and name ca) (segid="sbm2" and resid 54 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 35 and name ca) (segid="sbm1" and resid 54 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 36 and name ca) (segid="sbm2" and resid 53 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 36 and name ca) (segid="sbm1" and resid 53 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 37 and name ca) (segid="sbm2" and resid 52 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 37 and name ca) (segid="sbm1" and resid 52 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 38 and name ca) (segid="sbm2" and resid 51 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 38 and name ca) (segid="sbm1" and resid 51 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 39 and name ca) (segid="sbm2" and resid 50 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 39 and name ca) (segid="sbm1" and resid 50 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 40 and name ca) (segid="sbm2" and resid 49 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 40 and name ca) (segid="sbm1" and resid 49 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 41 and name ca) (segid="sbm2" and resid 48 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 41 and name ca) (segid="sbm1" and resid 48 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 42 and name ca) (segid="sbm2" and resid 47 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 42 and name ca) (segid="sbm1" and resid 47 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 43 and name ca) (segid="sbm2" and resid 46 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 43 and name ca) (segid="sbm1" and resid 46 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 44 and name ca) (segid="sbm2" and resid 45 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 44 and name ca) (segid="sbm1" and resid 45 and name ca) 0 0.1 0.1

! H-BOND CONSTRAINTS

!FOR HELIX #1
!assign (segid="sbm1" and resid 0 and name o) (segid="sbm1" and resid 4 and name hn) 1.5 0 1.3
!assign (segid="sbm2" and resid 0 and name o) (segid="sbm2" and resid 4 and name hn) 1.5 0 1.3
!assign (segid="sbm1" and resid 0 and name o) (segid="sbm1" and resid 4 and name n) 2.4 0 1.1
!assign (segid="sbm2" and resid 0 and name o) (segid="sbm2" and resid 4 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 1 and name o) (segid="sbm1" and resid 5 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 1 and name o) (segid="sbm2" and resid 5 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 1 and name o) (segid="sbm1" and resid 5 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 1 and name o) (segid="sbm2" and resid 5 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 2 and name o) (segid="sbm1" and resid 6 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 2 and name o) (segid="sbm2" and resid 6 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 2 and name o) (segid="sbm1" and resid 6 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 2 and name o) (segid="sbm2" and resid 6 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 3 and name o) (segid="sbm1" and resid 7 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 3 and name o) (segid="sbm2" and resid 7 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 3 and name o) (segid="sbm1" and resid 7 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 3 and name o) (segid="sbm2" and resid 7 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 4 and name o) (segid="sbm1" and resid 8 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 4 and name o) (segid="sbm2" and resid 8 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 4 and name o) (segid="sbm1" and resid 8 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 4 and name o) (segid="sbm2" and resid 8 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 5 and name o) (segid="sbm1" and resid 9 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 5 and name o) (segid="sbm2" and resid 9 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 5 and name o) (segid="sbm1" and resid 9 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 5 and name o) (segid="sbm2" and resid 9 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 6 and name o) (segid="sbm1" and resid 10 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 6 and name o) (segid="sbm2" and resid 10 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 6 and name o) (segid="sbm1" and resid 10 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 6 and name o) (segid="sbm2" and resid 10 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 7 and name o) (segid="sbm1" and resid 11 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 7 and name o) (segid="sbm2" and resid 11 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 7 and name o) (segid="sbm1" and resid 11 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 7 and name o) (segid="sbm2" and resid 11 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 8 and name o) (segid="sbm1" and resid 12 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 8 and name o) (segid="sbm2" and resid 12 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 8 and name o) (segid="sbm1" and resid 12 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 8 and name o) (segid="sbm2" and resid 12 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 9 and name o) (segid="sbm1" and resid 13 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 9 and name o) (segid="sbm2" and resid 13 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 9 and name o) (segid="sbm1" and resid 13 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 9 and name o) (segid="sbm2" and resid 13 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 10 and name o) (segid="sbm1" and resid 14 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 10 and name o) (segid="sbm2" and resid 14 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 10 and name o) (segid="sbm1" and resid 14 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 10 and name o) (segid="sbm2" and resid 14 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 11 and name o) (segid="sbm1" and resid 15 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 11 and name o) (segid="sbm2" and resid 15 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 11 and name o) (segid="sbm1" and resid 15 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 11 and name o) (segid="sbm2" and resid 15 and name n) 2.4 0 1.1
!       15hn is weak or shows exchange
assign (segid="sbm1" and resid 12 and name o) (segid="sbm1" and resid 16 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 12 and name o) (segid="sbm2" and resid 16 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 12 and name o) (segid="sbm1" and resid 16 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 12 and name o) (segid="sbm2" and resid 16 and name n) 2.4 0 1.1
!       16hn shows some exchange?
assign (segid="sbm1" and resid 13 and name o) (segid="sbm1" and resid 17 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 13 and name o) (segid="sbm2" and resid 17 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 13 and name o) (segid="sbm1" and resid 17 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 13 and name o) (segid="sbm2" and resid 17 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 14 and name o) (segid="sbm1" and resid 18 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 14 and name o) (segid="sbm2" and resid 18 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 14 and name o) (segid="sbm1" and resid 18 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 14 and name o) (segid="sbm2" and resid 18 and name n) 2.4 0 1.1
!       18hn is weak or shows some exchange


!LOOP 1
!H25
!amb assign (segid="sbm1" and resid 18 and name og) (segid="sbm1" and resid 25 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 18 and name og) (segid="sbm2" and resid 25 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 18 and name og) (segid="sbm1" and resid 25 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 18 and name og) (segid="sbm2" and resid 25 and name n) 2.4 0 1.1
!       25hn sees 18 ha and possibly hb* (both amb but make sense), 18og thus well placed for Hbond

!K26
!amb assign (segid="sbm1" and resid 18 and name og) (segid="sbm1" and resid 26 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 18 and name og) (segid="sbm2" and resid 26 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 18 and name og) (segid="sbm1" and resid 26 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 18 and name og) (segid="sbm2" and resid 26 and name n) 2.4 0 1.1
!       26hn sees 18 ha and hb* (both amb but make sense), 18og thus well placed for Hbond


!BETA SHEET
assign (segid="sbm1" and resid 27 and name o) (segid="sbm1" and resid 68 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 27 and name o) (segid="sbm2" and resid 68 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 27 and name o) (segid="sbm1" and resid 68 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 27 and name o) (segid="sbm2" and resid 68 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 68 and name o) (segid="sbm1" and resid 27 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 68 and name o) (segid="sbm2" and resid 27 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 68 and name o) (segid="sbm1" and resid 27 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 68 and name o) (segid="sbm2" and resid 27 and name n) 2.4 0 1.1

!amb assign (segid="sbm1" and resid 66 and name o) (segid="sbm1" and resid 29 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 66 and name o) (segid="sbm2" and resid 29 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 66 and name o) (segid="sbm1" and resid 29 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 66 and name o) (segid="sbm2" and resid 29 and name n) 2.4 0 1.1
!       NOT SURE ABOUT THIS LAST ONE,  29 begins helix 2 and 30hn-29hn med in both strips


!HELIX #2
assign (segid="sbm1" and resid 28 and name o) (segid="sbm1" and resid 32 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 28 and name o) (segid="sbm2" and resid 32 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 28 and name o) (segid="sbm1" and resid 32 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 28 and name o) (segid="sbm2" and resid 32 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 29 and name o) (segid="sbm1" and resid 33 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 29 and name o) (segid="sbm2" and resid 33 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 29 and name o) (segid="sbm1" and resid 33 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 29 and name o) (segid="sbm2" and resid 33 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 30 and name o) (segid="sbm1" and resid 34 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 30 and name o) (segid="sbm2" and resid 34 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 30 and name o) (segid="sbm1" and resid 34 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 30 and name o) (segid="sbm2" and resid 34 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 31 and name o) (segid="sbm1" and resid 35 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 31 and name o) (segid="sbm2" and resid 35 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 31 and name o) (segid="sbm1" and resid 35 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 31 and name o) (segid="sbm2" and resid 35 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 32 and name o) (segid="sbm1" and resid 36 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 32 and name o) (segid="sbm2" and resid 36 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 32 and name o) (segid="sbm1" and resid 36 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 32 and name o) (segid="sbm2" and resid 36 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 33 and name o) (segid="sbm1" and resid 37 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 33 and name o) (segid="sbm2" and resid 37 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 33 and name o) (segid="sbm1" and resid 37 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 33 and name o) (segid="sbm2" and resid 37 and name n) 2.4 0 1.1
!37hn shows little exchange

assign (segid="sbm1" and resid 34 and name o) (segid="sbm1" and resid 38 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 34 and name o) (segid="sbm2" and resid 38 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 34 and name o) (segid="sbm1" and resid 38 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 34 and name o) (segid="sbm2" and resid 38 and name n) 2.4 0 1.1
!38hn shows little exchange

!amb assign (segid="sbm1" and resid 35 and name o) (segid="sbm1" and resid 39 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 35 and name o) (segid="sbm2" and resid 39 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 35 and name o) (segid="sbm1" and resid 39 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 35 and name o) (segid="sbm2" and resid 39 and name n) 2.4 0 1.1
!       39hn shows some exchange, think helix ends at 38

!amb assign (segid="sbm1" and resid 36 and name o) (segid="sbm1" and resid 40 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 36 and name o) (segid="sbm2" and resid 40 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 36 and name o) (segid="sbm1" and resid 40 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 36 and name o) (segid="sbm2" and resid 40 and name n) 2.4 0 1.1


!amb assign (segid="sbm1" and resid 37 and name o) (segid="sbm1" and resid 41 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 37 and name o) (segid="sbm2" and resid 41 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 37 and name o) (segid="sbm1" and resid 41 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 37 and name o) (segid="sbm2" and resid 41 and name n) 2.4 0 1.1
!       41hn shows some exchange or is weak

!amb assign (segid="sbm1" and resid 38 and name o) (segid="sbm1" and resid 42 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 38 and name o) (segid="sbm2" and resid 42 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 38 and name o) (segid="sbm1" and resid 42 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 38 and name o) (segid="sbm2" and resid 42 and name n) 2.4 0 1.1
!       42hn too weak to see H exchange


!HELIX #3
!amb assign (segid="sbm1" and resid 49 and name o) (segid="sbm1" and resid 53 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 49 and name o) (segid="sbm2" and resid 53 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 49 and name o) (segid="sbm1" and resid 53 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 49 and name o) (segid="sbm2" and resid 53 and name n) 2.4 0 1.1
! not sure but makes sense

assign (segid="sbm1" and resid 50 and name o) (segid="sbm1" and resid 54 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 50 and name o) (segid="sbm2" and resid 54 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 50 and name o) (segid="sbm1" and resid 54 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 50 and name o) (segid="sbm2" and resid 54 and name n) 2.4 0 1.1


assign (segid="sbm1" and resid 51 and name o) (segid="sbm1" and resid 55 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 51 and name o) (segid="sbm2" and resid 55 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 51 and name o) (segid="sbm1" and resid 55 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 51 and name o) (segid="sbm2" and resid 55 and name n) 2.4 0 1.1


assign (segid="sbm1" and resid 52 and name o) (segid="sbm1" and resid 56 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 52 and name o) (segid="sbm2" and resid 56 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 52 and name o) (segid="sbm1" and resid 56 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 52 and name o) (segid="sbm2" and resid 56 and name n) 2.4 0 1.1


assign (segid="sbm1" and resid 53 and name o) (segid="sbm1" and resid 57 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 53 and name o) (segid="sbm2" and resid 57 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 53 and name o) (segid="sbm1" and resid 57 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 53 and name o) (segid="sbm2" and resid 57 and name n) 2.4 0 1.1
! 57hn shows little exchange

assign (segid="sbm1" and resid 54 and name o) (segid="sbm1" and resid 58 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 54 and name o) (segid="sbm2" and resid 58 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 54 and name o) (segid="sbm1" and resid 58 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 54 and name o) (segid="sbm2" and resid 58 and name n) 2.4 0 1.1


assign (segid="sbm1" and resid 55 and name o) (segid="sbm1" and resid 59 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 55 and name o) (segid="sbm2" and resid 59 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 55 and name o) (segid="sbm1" and resid 59 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 55 and name o) (segid="sbm2" and resid 59 and name n) 2.4 0 1.1


assign (segid="sbm1" and resid 56 and name o) (segid="sbm1" and resid 60 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 56 and name o) (segid="sbm2" and resid 60 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 56 and name o) (segid="sbm1" and resid 60 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 56 and name o) (segid="sbm2" and resid 60 and name n) 2.4 0 1.1


assign (segid="sbm1" and resid 57 and name o) (segid="sbm1" and resid 61 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 57 and name o) (segid="sbm2" and resid 61 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 57 and name o) (segid="sbm1" and resid 61 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 57 and name o) (segid="sbm2" and resid 61 and name n) 2.4 0 1.1


assign (segid="sbm1" and resid 58 and name o) (segid="sbm1" and resid 62 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 58 and name o) (segid="sbm2" and resid 62 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 58 and name o) (segid="sbm1" and resid 62 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 58 and name o) (segid="sbm2" and resid 62 and name n) 2.4 0 1.1


!HELIX #4
!assign (segid="sbm1" and resid 69 and name o) (segid="sbm1" and resid 73 and name hn) 1.5 0 1.3
!assign (segid="sbm2" and resid 69 and name o) (segid="sbm2" and resid 73 and name hn) 1.5 0 1.3
!assign (segid="sbm1" and resid 69 and name o) (segid="sbm1" and resid 73 and name n) 2.4 0 1.1
!assign (segid="sbm2" and resid 69 and name o) (segid="sbm2" and resid 73 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 70 and name o) (segid="sbm1" and resid 74 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 70 and name o) (segid="sbm2" and resid 74 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 70 and name o) (segid="sbm1" and resid 74 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 70 and name o) (segid="sbm2" and resid 74 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 71 and name o) (segid="sbm1" and resid 75 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 71 and name o) (segid="sbm2" and resid 75 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 71 and name o) (segid="sbm1" and resid 75 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 71 and name o) (segid="sbm2" and resid 75 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 72 and name o) (segid="sbm1" and resid 76 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 72 and name o) (segid="sbm2" and resid 76 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 72 and name o) (segid="sbm1" and resid 76 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 72 and name o) (segid="sbm2" and resid 76 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 73 and name o) (segid="sbm1" and resid 77 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 73 and name o) (segid="sbm2" and resid 77 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 73 and name o) (segid="sbm1" and resid 77 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 73 and name o) (segid="sbm2" and resid 77 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 74 and name o) (segid="sbm1" and resid 78 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 74 and name o) (segid="sbm2" and resid 78 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 74 and name o) (segid="sbm1" and resid 78 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 74 and name o) (segid="sbm2" and resid 78 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 75 and name o) (segid="sbm1" and resid 79 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 75 and name o) (segid="sbm2" and resid 79 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 75 and name o) (segid="sbm1" and resid 79 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 75 and name o) (segid="sbm2" and resid 79 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 76 and name o) (segid="sbm1" and resid 80 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 76 and name o) (segid="sbm2" and resid 80 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 76 and name o) (segid="sbm1" and resid 80 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 76 and name o) (segid="sbm2" and resid 80 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 77 and name o) (segid="sbm1" and resid 81 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 77 and name o) (segid="sbm2" and resid 81 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 77 and name o) (segid="sbm1" and resid 81 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 77 and name o) (segid="sbm2" and resid 81 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 78 and name o) (segid="sbm1" and resid 82 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 78 and name o) (segid="sbm2" and resid 82 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 78 and name o) (segid="sbm1" and resid 82 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 78 and name o) (segid="sbm2" and resid 82 and name n) 2.4 0 1.1
!       82hn too weak

assign (segid="sbm1" and resid 79 and name o) (segid="sbm1" and resid 83 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 79 and name o) (segid="sbm2" and resid 83 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 79 and name o) (segid="sbm1" and resid 83 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 79 and name o) (segid="sbm2" and resid 83 and name n) 2.4 0 1.1
!       83hn shows little exchange



!HELIX CAPS

!helix 1, N-terminal
assign (segid="sbm1" and resid 1 and name og) (segid="sbm1" and resid 4 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 1 and name og) (segid="sbm2" and resid 4 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 1 and name og) (segid="sbm1" and resid 4 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 1 and name og) (segid="sbm2" and resid 4 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 4 and name oe1) (segid="sbm1" and resid 1 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 4 and name oe1) (segid="sbm2" and resid 1 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 4 and name oe1) (segid="sbm1" and resid 1 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 4 and name oe1) (segid="sbm2" and resid 1 and name n) 2.4 0 1.1

!helix 3
!N-terminal: only half-cap for this one b/c V52 cant reciprocate
!amb assign (segid="sbm1" and resid 49 and name oe1) (segid="sbm1" and resid 52 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 49 and name oe1) (segid="sbm2" and resid 52 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 49 and name oe1) (segid="sbm1" and resid 52 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 49 and name oe1) (segid="sbm2" and resid 52 and name n) 2.4 0 1.1

!C-terminal
!amb assign (segid="sbm1" and resid 59 and name o) (segid="sbm1" and resid 63 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 59 and name o) (segid="sbm2" and resid 63 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 59 and name o) (segid="sbm1" and resid 63 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 59 and name o) (segid="sbm2" and resid 63 and name n) 2.4 0 1.1

!amb assign (segid="sbm1" and resid 60 and name o) (segid="sbm1" and resid 64 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 60 and name o) (segid="sbm2" and resid 64 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 60 and name o) (segid="sbm1" and resid 64 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 60 and name o) (segid="sbm2" and resid 64 and name n) 2.4 0 1.1


!Dipolar Coupling Constraints

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 2    and name N   )
!       ( segid="sbm1" and resid 2    and name HN  ) -54.165 45.835
!was -8.33 0

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 17   and name N   )
       ( segid="sbm1" and resid 17   and name HN  )  -8.4400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 19   and name N   )
       ( segid="sbm1" and resid 19   and name HN  ) 1.85  0.2  0.2 
! was 1.85

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 22   and name N   )
       ( segid="sbm1" and resid 22   and name HN  ) -6.77  0.2  0.2
! was -6.77 0

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 23   and name N   )
       ( segid="sbm1" and resid 23   and name HN  )  5.11  0.2  0.2
!was 5.11 0.0

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 28   and name N   )
       ( segid="sbm1" and resid 28   and name HN  )  9.11  0.2  0.2 
!was 9.11 0.0

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 29   and name N   )
       ( segid="sbm1" and resid 29   and name HN  )  11.55  0.2  0.2 
!was 11.55 0

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 30   and name N   )
       ( segid="sbm1" and resid 30   and name HN  )  -0.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 31   and name N   )
       ( segid="sbm1" and resid 31   and name HN  )  4.1800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 33   and name N   )
       ( segid="sbm1" and resid 33   and name HN  )  4.6200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 34   and name N   )
       ( segid="sbm1" and resid 34   and name HN  )  -2.4100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 35   and name N   )
       ( segid="sbm1" and resid 35   and name HN  )  7.7700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 52   and name N   )
       ( segid="sbm1" and resid 52   and name HN  )  0.1800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 53   and name N   )
       ( segid="sbm1" and resid 53   and name HN  )  -9.3400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 57   and name N   )
       ( segid="sbm1" and resid 57   and name HN  )  -10.3400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 58   and name N   )
       ( segid="sbm1" and resid 58   and name HN  )  -11.7900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 60   and name N   )
       ( segid="sbm1" and resid 60   and name HN  )  -5.4800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 61   and name N   )
       ( segid="sbm1" and resid 61   and name HN  )  -11.32  0.2  0.2 
!was -11.32 0

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 64   and name N   )
       ( segid="sbm1" and resid 64   and name HN  )  -2.77  0.2  0.2
!was -2.77 0, but it was out

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 66   and name N   )
       ( segid="sbm1" and resid 66   and name HN  ) -9.80  0.2  0.2
!was -9.800 0, but it was out

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 68   and name N   )
       ( segid="sbm1" and resid 68   and name HN  )  6.9000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 70   and name N   )
       ( segid="sbm1" and resid 70   and name HN  )  -10.8800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 73   and name N   )
       ( segid="sbm1" and resid 73   and name HN  )  -10.9800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 74   and name N   )
       ( segid="sbm1" and resid 74   and name HN  )  -9.4900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 75   and name N   )
       ( segid="sbm1" and resid 75   and name HN  )  -8.6200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 77   and name N   )
       ( segid="sbm1" and resid 77   and name HN  )  -11.5700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 79   and name N   )
       ( segid="sbm1" and resid 79   and name HN  )  -9.7900  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 89   and name N   )
!       ( segid="sbm1" and resid 89   and name HN  )  52.0000 48.0000
!was 4.0000 0

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 91   and name N   )
!       ( segid="sbm1" and resid 91   and name HN  )  50.4000 49.6000
!was 0.8 0

!second subunit

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 2    and name N   )
!       ( segid="sbm2" and resid 2    and name HN  )  -54.1650 45.8350

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 17   and name N   )
       ( segid="sbm2" and resid 17   and name HN  )  -8.4400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 19   and name N   )
       ( segid="sbm2" and resid 19   and name HN  )  1.85  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 22   and name N   )
       ( segid="sbm2" and resid 22   and name HN  )  -6.77  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 23   and name N   )
       ( segid="sbm2" and resid 23   and name HN  )  5.11  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 28   and name N   ) 
       ( segid="sbm2" and resid 28   and name HN  )  9.11  0.2  0.2   

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 29   and name N   )
       ( segid="sbm2" and resid 29   and name HN  )  11.55  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 30   and name N   )
       ( segid="sbm2" and resid 30   and name HN  )  -0.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 31   and name N   )
       ( segid="sbm2" and resid 31   and name HN  )  4.1800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 33   and name N   )
       ( segid="sbm2" and resid 33   and name HN  )  4.6200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 34   and name N   )
       ( segid="sbm2" and resid 34   and name HN  )  -2.4100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 35   and name N   )
       ( segid="sbm2" and resid 35   and name HN  )  7.7700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 52   and name N   )
       ( segid="sbm2" and resid 52   and name HN  )  0.1800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 53   and name N   )
       ( segid="sbm2" and resid 53   and name HN  )  -9.3400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 57   and name N   )
       ( segid="sbm2" and resid 57   and name HN  )  -10.3400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 58   and name N   )
       ( segid="sbm2" and resid 58   and name HN  )  -11.7900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 60   and name N   )
       ( segid="sbm2" and resid 60   and name HN  )  -5.4800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 61   and name N   )
       ( segid="sbm2" and resid 61   and name HN  )  -11.32  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 64   and name N   )
       ( segid="sbm2" and resid 64   and name HN  )  -2.77  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 66   and name N   )
       ( segid="sbm2" and resid 66   and name HN  )  -9.80  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 68   and name N   )
       ( segid="sbm2" and resid 68   and name HN  )  6.9000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 70   and name N   )
       ( segid="sbm2" and resid 70   and name HN  )  -10.8800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 73   and name N   )
       ( segid="sbm2" and resid 73   and name HN  )  -10.9800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 74   and name N   )
       ( segid="sbm2" and resid 74   and name HN  )  -9.4900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 75   and name N   )
       ( segid="sbm2" and resid 75   and name HN  )  -8.6200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 77   and name N   )
       ( segid="sbm2" and resid 77   and name HN  )  -11.5700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 79   and name N   )
       ( segid="sbm2" and resid 79   and name HN  )  -9.7900  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 89   and name N   )
!       ( segid="sbm2" and resid 89   and name HN  )  52.0000 48.0000

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 91   and name N   )
!       ( segid="sbm2" and resid 91   and name HN  )  50.4000 49.6000 

!Residues transferred over from table 2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 4    and name N   )
       ( segid="sbm1" and resid 4    and name HN  )  -1.8400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 5    and name N   )
       ( segid="sbm1" and resid 5    and name HN  )  -6.5500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 6    and name N   )
       ( segid="sbm1" and resid 6    and name HN  )  -8.9000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 9    and name N   )
       ( segid="sbm1" and resid 9    and name HN  )  -9.6900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 12   and name N   )
       ( segid="sbm1" and resid 12   and name HN  )  -5.6000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 26   and name N   )
       ( segid="sbm1" and resid 26   and name HN  )  -4.79  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 69   and name N   )
       ( segid="sbm1" and resid 69   and name HN  )  9.30  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 4    and name N   )
       ( segid="sbm2" and resid 4    and name HN  )  -1.8400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 5    and name N   )
       ( segid="sbm2" and resid 5    and name HN  )  -6.5500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 6    and name N   )
       ( segid="sbm2" and resid 6    and name HN  )  -8.9000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 9    and name N   )
       ( segid="sbm2" and resid 9    and name HN  )  -9.6900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 12   and name N   )
       ( segid="sbm2" and resid 12   and name HN  )  -5.6000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 26   and name N   )
       ( segid="sbm2" and resid 26   and name HN  )  -4.79  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 69   and name N   )
       ( segid="sbm2" and resid 69   and name HN  )  9.30  0.2  0.2 


!residues 4,5,6,9,12,26,69 were moved to #1 category on 6/9/98

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 1    and name N   )
!       ( segid="sbm1" and resid 1    and name HN  )  8.2000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 3    and name N   )
       ( segid="sbm1" and resid 3    and name HN  )  -7.600  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 4    and name N   )
!       ( segid="sbm1" and resid 4    and name HN  )  -1.8400  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 5    and name N   )
!       ( segid="sbm1" and resid 5    and name HN  )  -6.5500  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 6    and name N   )
!       ( segid="sbm1" and resid 6    and name HN  )  -8.9000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 9    and name N   )
!       ( segid="sbm1" and resid 9    and name HN  )  -9.6900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 10    and name N   )
       ( segid="sbm1" and resid 10    and name HN  )  -7.000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 12   and name N   )
!       ( segid="sbm1" and resid 12   and name HN  )  -5.6000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 13   and name N   )
       ( segid="sbm1" and resid 13   and name HN  )  -9.4300  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 14   and name N   )
!       ( segid="sbm1" and resid 14   and name HN  )  -6.4000  0.2  0.2
!back in 980211, poor peak shape/very weak in LC

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 15   and name N   )
!       ( segid="sbm1" and resid 15   and name HN  )  -3.8200  0.2  0.2
!back in 980211, very poor peak shape and weak in LC
!back out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 20   and name N   ) 
       ( segid="sbm1" and resid 20   and name HN  )  -8.900  0.2  0.2
!back in 980205, out again 980206 b/c RAMA vio

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 25   and name N   )
!       ( segid="sbm1" and resid 25   and name HN  )  1.700  0.2  0.2 
!back in 980205

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 26   and name N   )
       ( segid="sbm1" and resid 26   and name HN  )  -4.7900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 27   and name N   )
       ( segid="sbm1" and resid 27   and name HN  )  2.1500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 36   and name N   )
       ( segid="sbm1" and resid 36   and name HN  )  11.9000  0.2  0.2
!overlap with 11/13 could be a real problem here

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 39   and name N   )
       ( segid="sbm1" and resid 39   and name HN  ) 13.5000  0.2  0.2 
!back in 980205

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 40   and name N   )
!       ( segid="sbm1" and resid 40   and name HN  )  -0.9000  0.2  0.2
!back in 980205, out 980312

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 42   and name N   )
       ( segid="sbm1" and resid 42   and name HN  ) -8.8000  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 45   and name N   )
       ( segid="sbm1" and resid 45   and name HN  )  1.700  0.2  0.2 
!back in 980205

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 46   and name N   )
       ( segid="sbm1" and resid 46   and name HN  ) -10.000  0.2  0.2 
!back in 980205
!back out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 48   and name N   )
       ( segid="sbm1" and resid 48   and name HN  ) -1.4700  0.2  0.2 
!back in 980211, poor pk shape/weak in LC

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 50   and name N   )
       ( segid="sbm1" and resid 50   and name HN  ) -10.3000  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 51   and name N   )
       ( segid="sbm1" and resid 51   and name HN  ) -12.2000  0.2  0.2 
!back in 980205, out 980311 b/c vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 56   and name N   )
       ( segid="sbm1" and resid 56   and name HN  )  -3.5000  0.2  0.2
!ovlps A9 in LC, causes RAMA vios, no b/c RAMA vios w/o it
! out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 59   and name N   )
       ( segid="sbm1" and resid 59   and name HN  )  -4.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 63   and name N   )
       ( segid="sbm1" and resid 63   and name HN  )  5.6000  0.2  0.2 
!back in 980205, out 980311 - talos vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 65   and name N   )
       ( segid="sbm1" and resid 65   and name HN  )  10.060  0.2  0.2 
!back in 980211

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 67   and name N   )
       ( segid="sbm1" and resid 67   and name HN  )  11.5000  0.2  0.2
!back in 980205, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 69   and name N   )
       ( segid="sbm1" and resid 69   and name HN  )  9.3000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 71   and name N   )
!       ( segid="sbm2" and resid 71   and name HN  )  -6.3400  0.2  0.2
!back in 980211, ovlps 76 in LC
!out 980227

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 76   and name N   )
!       ( segid="sbm1" and resid 76   and name HN  )  -8.0000  0.2  0.2
!overlap in LC data

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 80   and name N   )
       ( segid="sbm1" and resid 80   and name HN  ) -12.3300  0.2  0.2 
!poor peak shape in both LC & iso, out 980312

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 83   and name N   )
       ( segid="sbm1" and resid 83   and name HN  )  -11.5000  0.2  0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 88   and name N   )
!       ( segid="sbm1" and resid 88   and name HN  )  -3.2000  0.2  0.2
! wk peaks in LC, remove 980313 vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 90   and name N   )
!       ( segid="sbm1" and resid 90   and name HN  )  51.0500 48.9500


!second subunit


!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 1    and name N   )
!       ( segid="sbm2" and resid 1    and name HN  )  54.1000 45.9000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 3    and name N   )
       ( segid="sbm2" and resid 3    and name HN  )  -7.600  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 4    and name N   )
!       ( segid="sbm2" and resid 4    and name HN  )  -1.8400  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 5    and name N   )
!       ( segid="sbm2" and resid 5    and name HN  )  -6.5500  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 6    and name N   )
!       ( segid="sbm2" and resid 6    and name HN  )  -8.9000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 9    and name N   )
!       ( segid="sbm2" and resid 9    and name HN  )  -9.6900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 10    and name N   )
       ( segid="sbm2" and resid 10    and name HN  )  -7.000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 12   and name N   )
!       ( segid="sbm2" and resid 12   and name HN  )  -5.6000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 13   and name N   )
       ( segid="sbm2" and resid 13   and name HN  )  -9.4300  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 14   and name N   )
!       ( segid="sbm2" and resid 14   and name HN  )  -6.4000  0.2  0.2
!back in 980211, poor peak shape/very weak in LC, out 980312

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 15   and name N   )
!       ( segid="sbm2" and resid 15   and name HN  )  -3.8200  0.2  0.2
!back in 980211, very poor peak shape and weak in LC
!back out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 20   and name N   )
       ( segid="sbm2" and resid 20   and name HN  ) -8.900  0.2  0.2 
!back in 980205, out again 980206 b/c RAMA vio

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 25   and name N   )
!       ( segid="sbm2" and resid 25   and name HN  ) 1.70  0.2  0.2 
!back in 980205

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 26   and name N   )
       ( segid="sbm2" and resid 26   and name HN  )  -4.7900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 27   and name N   )
       ( segid="sbm2" and resid 27   and name HN  )  2.1500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 36   and name N   )
       ( segid="sbm2" and resid 36   and name HN  )  11.9000  0.2  0.2

assign ( resid 500  and name OO  )
      ( resid 500  and name Z   )
      ( resid 500  and name X   )
      ( resid 500  and name Y   )
      ( segid="sbm2" and resid 39   and name N   )
      ( segid="sbm2" and resid 39   and name HN  )  13.500  0.2  0.2 
!back in 980205

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 40   and name N   )
!       ( segid="sbm2" and resid 40   and name HN  )  -0.9000  0.2  0.2
!back in 980205, out 980312

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 42   and name N   )
       ( segid="sbm2" and resid 42   and name HN  ) -8.800  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 45   and name N   )
       ( segid="sbm2" and resid 45   and name HN  ) 1.700  0.2  0.2 
!back in 980205

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 46   and name N   )
       ( segid="sbm2" and resid 46   and name HN  ) -10.00  0.2  0.2 
!back in 980205
!back out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 48   and name N   )
       ( segid="sbm2" and resid 48   and name HN  )  -1.470  0.2  0.2
!back in 980211, poor pk shape/weak in LC

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 50   and name N   )
       ( segid="sbm2" and resid 50   and name HN  ) -10.300  0.2  0.2
!
! overlap with K24 for this peak DJW removed
!
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 51   and name N   )
       ( segid="sbm2" and resid 51   and name HN  ) -12.200  0.2  0.2
!back in 980205, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 56   and name N   )
       ( segid="sbm2" and resid 56   and name HN  )  -3.5000  0.2  0.2
!ovlps A9 in LC, causes RAMA vios, no b/c RAMA vios w/o it
! out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 59   and name N   )
       ( segid="sbm2" and resid 59   and name HN  )  -4.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 63   and name N   )
       ( segid="sbm2" and resid 63   and name HN  )  5.600  0.2  0.2 
!back in 980205, out 980312

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 65   and name N   )
       ( segid="sbm2" and resid 65   and name HN  )   10.060  0.2  0.2
!back in 980211

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 67   and name N   )
       ( segid="sbm2" and resid 67   and name HN  )  11.500  0.2  0.2
!back in 980205, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 69   and name N   )
       ( segid="sbm2" and resid 69   and name HN  )  9.3000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 71   and name N   )
!       ( segid="sbm2" and resid 71   and name HN  )  -6.3400  0.2  0.2
!back in 980211, ovlps 76 in LC
!out 980227

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 76   and name N   )
!       ( segid="sbm2" and resid 76   and name HN  )  -8.0000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 80   and name N   )
       ( segid="sbm2" and resid 80   and name HN  ) -12.330  0.2  0.2
!poor peak shape in both LC & iso, out 980312

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 83   and name N   )
       ( segid="sbm2" and resid 83   and name HN  ) -11.500  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 88   and name N   )
!       ( segid="sbm2" and resid 88   and name HN  )  -3.2000  0.2  0.2
! out 980313, wk pk in lc, vios
 
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 90   and name N   )
!       ( segid="sbm2" and resid 90   and name HN  )  51.0500 48.9500

!This is a test file

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 1    and name CA  )
!       ( segid="sbm1" and resid 1    and name HA  )  57.6900 42.3100 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 8    and name CA  )
       ( segid="sbm1" and resid 8    and name HA  )  3.7800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 9    and name CA  )
       ( segid="sbm1" and resid 9    and name HA  )  -2.5700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 14   and name CA  )
       ( segid="sbm1" and resid 14   and name HA  )  -3.4300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 16   and name CA  )
       ( segid="sbm1" and resid 16   and name HA  )  -8.6600  0.2  0.2

!GLY
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 19   and name CA  )
       ( segid="sbm1" and resid 19   and name HA#  )  28.4000 0.2 0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 20   and name CA  )
       ( segid="sbm1" and resid 20   and name HA  )  20.25 0.2 0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 21   and name CA  )
       ( segid="sbm1" and resid 21   and name HA  )  -14.87 0.2 0.2 


assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 22   and name CA  )
       ( segid="sbm1" and resid 22   and name HA#  )  -1.16 0.2 0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 24   and name CA  )
!       ( segid="sbm1" and resid 24   and name HA  )  -5.62 0.2 0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 25   and name CA  )
!       ( segid="sbm1" and resid 25   and name HA  )  15.63 0.2 0.2 

!residues 22-25 out since this region is flexible based on Keith's data (DJW removed)

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 26   and name CA  )
       ( segid="sbm1" and resid 26   and name HA  )  -17.1800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 27   and name CA  )
       ( segid="sbm1" and resid 27   and name HA  )  -4.6000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 28   and name CA  )
       ( segid="sbm1" and resid 28   and name HA  )  26.9200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 29   and name CA  )
       ( segid="sbm1" and resid 29   and name HA  )  -4.05  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 31   and name CA  )
       ( segid="sbm1" and resid 31   and name HA  )  7.7200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 32   and name CA  )
       ( segid="sbm1" and resid 32   and name HA  )  24.3800  0.2  0.2
!use ave of PIPP and nmrD values - was 24.68

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 33   and name CA  )
       ( segid="sbm1" and resid 33   and name HA  )  -22.2900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 34   and name CA  )
       ( segid="sbm1" and resid 34   and name HA  )  -15.7200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 35   and name CA  )
       ( segid="sbm1" and resid 35   and name HA  )  31.2500  0.2  0.2
!used ave of nmrD and PIPP - PIPP = 31.95

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 36   and name CA  )
       ( segid="sbm1" and resid 36   and name HA  )  -0.9600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 38   and name CA  )
       ( segid="sbm1" and resid 38   and name HA  )  -5.4300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 48   and name CA  )
       ( segid="sbm1" and resid 48   and name HA  )  2.61  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 49   and name CA  )
       ( segid="sbm1" and resid 49   and name HA  )  -15.84  0.2  0.2  

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 50   and name CA  )
!       ( segid="sbm1" and resid 50   and name HA  )  5.50  0.2  0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 51   and name CA  )
!       ( segid="sbm1" and resid 51   and name HA  )  -13.27  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 52   and name CA  )
       ( segid="sbm1" and resid 52   and name HA  )  29.5700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 53   and name CA  )
       ( segid="sbm1" and resid 53   and name HA  )  -15.4800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 54   and name CA  )
       ( segid="sbm1" and resid 54   and name HA  )  2.6100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 55   and name CA  )
       ( segid="sbm1" and resid 55   and name HA  )  11.5600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 56   and name CA  )
       ( segid="sbm1" and resid 56   and name HA  )  2.8300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 57   and name CA  )
       ( segid="sbm1" and resid 57   and name HA  )  -9.2900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 58   and name CA  )
       ( segid="sbm1" and resid 58   and name HA  )  -14.9300  0.2  0.2
!checked it 980125 - OK

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 59   and name CA  )
       ( segid="sbm1" and resid 59   and name HA  )  31.5600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 60   and name CA  )
       ( segid="sbm1" and resid 60   and name HA  )  -12.3400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 62   and name CA  )
       ( segid="sbm1" and resid 62   and name HA  )  -6.71  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 63   and name CA  )
       ( segid="sbm1" and resid 63   and name HA  )  4.67  0.2  0.2 
!checked it 980125 - OK

!GLY
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 64   and name CA  )
       ( segid="sbm1" and resid 64   and name HA# )  -6.54  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 65   and name CA  )
       ( segid="sbm1" and resid 65   and name HA  )  30.94  0.2  0.2 

!GLY
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 66   and name CA  )
       ( segid="sbm1" and resid 66   and name HA# )  -12.09  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 70   and name CA  )
       ( segid="sbm1" and resid 70   and name HA  )  3.3700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 71   and name CA  )
       ( segid="sbm1" and resid 71   and name HA  )  7.6900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 72   and name CA  )
       ( segid="sbm1" and resid 72   and name HA  )  -8.3500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
        ( segid="sbm1" and resid 73   and name CA  )
        ( segid="sbm1" and resid 73   and name HA  )  -10.5200  0.2  0.2
!checked it 980125 - OK

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 74   and name CA  )
       ( segid="sbm1" and resid 74   and name HA  )  25.3300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 75   and name CA  )
       ( segid="sbm1" and resid 75   and name HA  )  -18.5400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 79   and name CA  )
       ( segid="sbm1" and resid 79   and name HA  )  -15.5900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 80   and name CA  )
       ( segid="sbm1" and resid 80   and name HA  )  -0.54  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 88   and name CA  )
       ( segid="sbm1" and resid 88   and name HA  )  -1.47  0.2  0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 89   and name CA  )
!       ( segid="sbm1" and resid 89   and name HA  )  0.7800  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 90   and name CA  )
!       ( segid="sbm1" and resid 90   and name HA  )  53.8100 46.1900 


!SECOND SUBUNIT

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 1    and name CA  )
!       ( segid="sbm2" and resid 1    and name HA  )  57.6900 42.3100

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 8    and name CA  )
       ( segid="sbm2" and resid 8    and name HA  )  3.7800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 9    and name CA  )
       ( segid="sbm2" and resid 9    and name HA  )  -2.5700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 14   and name CA  )
       ( segid="sbm2" and resid 14   and name HA  )  -3.4300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 16   and name CA  )
       ( segid="sbm2" and resid 16   and name HA  )  -8.6600  0.2  0.2

!GLY
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 19   and name CA  )
       ( segid="sbm2" and resid 19   and name HA#  ) 28.400  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 20   and name CA  )
       ( segid="sbm2" and resid 20   and name HA  )  20.2500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 21   and name CA  )
       ( segid="sbm2" and resid 21   and name HA  )  -14.8700  0.2  0.2

!GLY
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 22   and name CA  )
       ( segid="sbm2" and resid 22   and name HA#  )  -1.1600  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 24   and name CA  )
!       ( segid="sbm2" and resid 24   and name HA  )  -5.6200  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 25   and name CA  )
!       ( segid="sbm2" and resid 25   and name HA  )  15.6300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 26   and name CA  )
       ( segid="sbm2" and resid 26   and name HA  )  -17.1800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 27   and name CA  )
       ( segid="sbm2" and resid 27   and name HA  )  -4.6000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 28   and name CA  )
       ( segid="sbm2" and resid 28   and name HA  )  26.9200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 29   and name CA  )   
       ( segid="sbm2" and resid 29   and name HA  )  -4.0500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 31   and name CA  )
       ( segid="sbm2" and resid 31   and name HA  )  7.7200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 32   and name CA  )
       ( segid="sbm2" and resid 32   and name HA  )  24.3800  0.2  0.2
!use ave of PIPP and nmrD values - was 24.68

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 33   and name CA  )
       ( segid="sbm2" and resid 33   and name HA  )  -22.2900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 34   and name CA  )
       ( segid="sbm2" and resid 34   and name HA  )  -15.7200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 35   and name CA  )
       ( segid="sbm2" and resid 35   and name HA  )  31.2500  0.2  0.2
!used ave of nmrD and PIPP - PIPP = 31.95

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 36   and name CA  )
       ( segid="sbm2" and resid 36   and name HA  )  -0.9600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 38   and name CA  )
       ( segid="sbm2" and resid 38   and name HA  )  -5.4300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 48   and name CA  )
       ( segid="sbm2" and resid 48   and name HA  )  2.6100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 49   and name CA  )
       ( segid="sbm2" and resid 49   and name HA  )  -15.8400  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 50   and name CA  )
!       ( segid="sbm2" and resid 50   and name HA  )  5.5000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 51   and name CA  )
!       ( segid="sbm2" and resid 51   and name HA  )  -13.2700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 52   and name CA  )
       ( segid="sbm2" and resid 52   and name HA  )  29.5700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 53   and name CA  )
       ( segid="sbm2" and resid 53   and name HA  )  -15.4800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 54   and name CA  )
       ( segid="sbm2" and resid 54   and name HA  )  2.6100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 55   and name CA  )
       ( segid="sbm2" and resid 55   and name HA  )  11.5600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 56   and name CA  )
       ( segid="sbm2" and resid 56   and name HA  )  2.8300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 57   and name CA  )
       ( segid="sbm2" and resid 57   and name HA  )  -9.2900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 58   and name CA  )
       ( segid="sbm2" and resid 58   and name HA  )  -14.9300  0.2  0.2
!checked it 980125 - OK

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 59   and name CA  )
       ( segid="sbm2" and resid 59   and name HA  )  31.5600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 60   and name CA  )
       ( segid="sbm2" and resid 60   and name HA  )  -12.3400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 62   and name CA  )
       ( segid="sbm2" and resid 62   and name HA  )  -6.7100  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 63   and name CA  )
!       ( segid="sbm2" and resid 63   and name HA  )  4.6500  0.2  0.2
!checked it 980125 - OK

!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 64   and name CA  )
!       ( segid="sbm2" and resid 64   and name HA#  )  -6.5400  0.2  0.2
!In flexible region w/o Ca (DJW removed)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 65   and name CA  )
!       ( segid="sbm2" and resid 65   and name HA  )  30.9400  0.2  0.2

!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 66   and name CA  )
!       ( segid="sbm2" and resid 66   and name HA#  )  -12.0900  0.2  0.2
!
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 70   and name CA  )
       ( segid="sbm2" and resid 70   and name HA  )  3.3700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 71   and name CA  )
       ( segid="sbm2" and resid 71   and name HA  )  7.6900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 72   and name CA  )
       ( segid="sbm2" and resid 72   and name HA  )  -8.3500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 73   and name CA  )
       ( segid="sbm2" and resid 73   and name HA  )  -10.5200  0.2  0.2
!checked it 980125 - OK

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 74   and name CA  )
       ( segid="sbm2" and resid 74   and name HA  )  25.3300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 75   and name CA  )
       ( segid="sbm2" and resid 75   and name HA  )  -18.5400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 79   and name CA  )
       ( segid="sbm2" and resid 79   and name HA  )  -15.5900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 80   and name CA  )
       ( segid="sbm2" and resid 80   and name HA  )  -0.5400  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 88   and name CA  )
!       ( segid="sbm2" and resid 88   and name HA  )  -50.7350 49.2650         ! -1.4700  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 89   and name CA  )
!       ( segid="sbm2" and resid 89   and name HA  )  0.7800  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 90   and name CA  )
!       ( segid="sbm2" and resid 90   and name HA  ) 53.8100 46.1900            ! 7.6200  0.2  0.2

!residues from the 2nd tier that are now 1st tier (6/9/98)

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 30   and name CA  )
       ( segid="sbm1" and resid 30   and name HA  )  -26.0000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 41   and name CA  )
       ( segid="sbm1" and resid 41   and name HA  )  22.1500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 68   and name CA  )
       ( segid="sbm1" and resid 68   and name HA  )  22.5300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 76   and name CA  )
       ( segid="sbm1" and resid 76   and name HA  )  -0.0100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 30   and name CA  )
       ( segid="sbm2" and resid 30   and name HA  )  -26.0000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 41   and name CA  )
       ( segid="sbm2" and resid 41   and name HA  )  22.1500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 68   and name CA  )
       ( segid="sbm2" and resid 68   and name HA  )  22.5300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 76   and name CA  )
       ( segid="sbm2" and resid 76   and name HA  )  -0.0100  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 0    and name CA  )
!       ( segid="sbm1" and resid 0    and name HA  )  55.8600 44.1400        !11.7200  0.2  0.2
!S1a gives 13.24, S1b gives 10.20, ave = 11.72

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 2    and name CA  )
!       ( segid="sbm1" and resid 2    and name HA  )  52.6600 47.3400         !7.5600  0.2  0.2
!ave of 3a=5.32 and 3b=9.8 I took the lower one for the limit setting (5.32)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 3    and name CA  )
!       ( segid="sbm1" and resid 3    and name HA  )  -55.9700 44.0300         !-11.94  0.2  0.2
!pks for 4b too wk in LC - use 4a only - changed from 15.0 acd
!out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 4    and name CA  )
       ( segid="sbm1" and resid 4    and name HA  )  30.9700  0.2  0.2
!viol/amb - 3 sets pks give different values
!out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 5    and name CA  )
       ( segid="sbm1" and resid 5    and name HA  )  -23.7000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 6    and name CA  )
       ( segid="sbm1" and resid 6    and name HA  )  3.4700  0.2  0.2
!slight ovlp w/ 38HN (37CaHa)

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 10   and name CA  )
       ( segid="sbm1" and resid 10   and name HA  )  -16.32  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 10   and name CA  )
       ( segid="sbm2" and resid 10   and name HA  )  -16.32  0.2  0.2

!very weak peak, should probably remove later

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 11   and name CA  )
       ( segid="sbm1" and resid 11   and name HA  )  32.7000  0.2  0.2
!AMB - upfield pk in LC ovlped - out 980227

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 12   and name CA  )
       ( segid="sbm1" and resid 12   and name HA  )  -25.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 13   and name CA  )
       ( segid="sbm1" and resid 13   and name HA  )  4.7000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 30   and name CA  )
!       ( segid="sbm1" and resid 30   and name HA  )  -26.0000  0.2  0.2
!peak wk and poor shape proton shift off by 6 Hz when top and bottom pk compared

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 37   and name CA  )
       ( segid="sbm1" and resid 37   and name HA  )  -29.5100  0.2  0.2
!slight ovlp with 7HN (6CaHa)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 39   and name CA  )
!       ( segid="sbm1" and resid 39   and name HA  )  68.6650 31.3350         !37.3300  0.2  0.2
!remove b/c larege vios, back in 980211, back out 980227

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 40   and name CA  )
!       ( segid="sbm1" and resid 40   and name HA  )  7.8000  0.2  0.2
!amb assignment for 3 multiples of S41

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 41   and name CA  )
!       ( segid="sbm1" and resid 41   and name HA  )  22.1500  0.2  0.2
!moved to 1st tier

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 44   and name CA  )
!       ( segid="sbm1" and resid 44   and name HA  )  58.0800 41.9200        !16.1600  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 45   and name CA  )
!       ( segid="sbm1" and resid 45   and name HA  )  -51.975 48.025          !-3.9500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 67   and name CA  )
       ( segid="sbm1" and resid 67   and name HA  )  15.2000  0.2  0.2
!wk peak in LC - out 031198

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 68   and name CA  )
!       ( segid="sbm1" and resid 68   and name HA  )  22.5300  0.2  0.2
!very wk & poor pk shape in LC; but still ok and moved to 1st tier

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 69   and name CA  )
!       ( segid="sbm1" and resid 69   and name HA  )  -52.1400 47.8600         !-4.2800  0.2  0.2
!wk and poor pk shape in LC 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 76   and name CA  )
!       ( segid="sbm1" and resid 76   and name HA  )  -0.0100  0.2  0.2
!wk and poor pk shape in LC; also 8Hz diff in proton peaks here 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 77   and name CA  )
!       ( segid="sbm1" and resid 77   and name HA  )  -10.0300  0.2  0.2
!vio - pks max at different planes and slightly ovlped in LC
!back in 980211, back out 980227

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 0   and name CA  )
!       ( segid="sbm2" and resid 0   and name HA  )   55.8600 44.1400

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 2   and name CA  )
!       ( segid="sbm2" and resid 2   and name HA  )   52.6600 47.3400 


!assign ( resid 500  and name OO  ) 
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 3    and name CA  )
!       ( segid="sbm2" and resid 3    and name HA  ) -55.9700 44.0300      ! -11.94  0.2  0.2
!pks for 4b too wk in LC - use 4a only - changed from 15.0 acd
!out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 4    and name CA  )
       ( segid="sbm2" and resid 4    and name HA  )  30.9700  0.2  0.2
!viol/amb - 3 sets pks give different values
!out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 5    and name CA  )
       ( segid="sbm2" and resid 5    and name HA  )  -23.7000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 6    and name CA  )
       ( segid="sbm2" and resid 6    and name HA  )  3.4700  0.2  0.2
!slight ovlp w/ 38HN (37CaHa)

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 11   and name CA  )
       ( segid="sbm2" and resid 11   and name HA  )  32.7000  0.2  0.2
!AMB - upfield pk in LC ovlped - out 980227

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 12   and name CA  )
       ( segid="sbm2" and resid 12   and name HA  )  -25.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 13   and name CA  )
       ( segid="sbm2" and resid 13   and name HA  )  4.7000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 30   and name CA  )
!       ( segid="sbm2" and resid 30   and name HA  )  -26.0000  0.2  0.2
!peak wk and poor shape

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 37   and name CA  )
       ( segid="sbm2" and resid 37   and name HA  )  -29.5100  0.2  0.2
!slight ovlp with 7HN (6CaHa)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 39   and name CA  )
!       ( segid="sbm2" and resid 39   and name HA  )  68.6650 31.3350          !37.3300  0.2  0.2
!remove b/c larege vios, back in 980211, back out 980227

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 40   and name CA  )
!       ( segid="sbm2" and resid 40   and name HA  )  7.8000  0.2  0.2
!amb assignment for 3 multiples of S41

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 41   and name CA  )
!       ( segid="sbm2" and resid 41   and name HA  )  22.1500  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 44   and name CA  )
!       ( segid="sbm2" and resid 44   and name HA  )  58.0800 41.9200        !16.1600  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 45   and name CA  )
!       ( segid="sbm2" and resid 45   and name HA  )  -51.9750 48.0250        !-3.9500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 67   and name CA  )
       ( segid="sbm2" and resid 67   and name HA  )  15.2000  0.2  0.2
!wk peak in LC - out 031198

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 68   and name CA  )
!       ( segid="sbm2" and resid 68   and name HA  )  22.5300  0.2  0.2
!very wk & poor pk shape in LC

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 69   and name CA  )
!       ( segid="sbm2" and resid 69   and name HA  )  -52.1400 47.8600        !-4.2800  0.2  0.2
!wk and poor pk shape in LC 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 76   and name CA  )
!       ( segid="sbm2" and resid 76   and name HA  )  -0.0100  0.2  0.2
!wk and poor pk shape in LC 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 77   and name CA  )
!       ( segid="sbm2" and resid 77   and name HA  )  -10.0300  0.2  0.2
!vio - pks max at different planes and slightly ovlped in LC
!back in 980211, back out 980227

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 78   and name CA  )
!       ( segid="sbm2" and resid 78   and name HA  )  27.8200  0.2  0.2


assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 1    and name CA  )
       ( segid="sbm1" and resid 1    and name HA  )  61.6900 50 0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 8    and name CA  )
!       ( segid="sbm1" and resid 8    and name HA  )  3.7800  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 9    and name CA  )
!       ( segid="sbm1" and resid 9    and name HA  )  -2.5700  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 14   and name CA  )
!        ( segid="sbm1" and resid 14   and name HA  )  -3.4300  0.2  0.2


!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 16   and name CA  )
!       ( segid="sbm1" and resid 16   and name HA  )  -8.6600  0.2  0.2

!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 19   and name CA  )
!       ( segid="sbm1" and resid 19   and name HA#  )  28.4000 0.2 0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 20   and name CA  )
!       ( segid="sbm1" and resid 20   and name HA  )  20.25 0.2 0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 21   and name CA  )
!       ( segid="sbm1" and resid 21   and name HA  )  -14.87 0.2 0.2 


!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 22   and name CA  )
!       ( segid="sbm1" and resid 22   and name HA#  )  -1.16 0.2 0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 24   and name CA  )
       ( segid="sbm1" and resid 24   and name HA  )  -55.62 0.2 50 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 25   and name CA  )
       ( segid="sbm1" and resid 25   and name HA  )  65.63  50  0.2 

!residues 22-25 out since this region is flexible based on Keith's data (DJW removed)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 26   and name CA  )
!       ( segid="sbm1" and resid 26   and name HA  )  -17.1800  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 27   and name CA  )
!       ( segid="sbm1" and resid 27   and name HA  )  -4.6000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!      ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 28   and name CA  )
!       ( segid="sbm1" and resid 28   and name HA  )  26.9200  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 29   and name CA  )
!       ( segid="sbm1" and resid 29   and name HA  )  -4.05  0.2  0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 31   and name CA  )
!       ( segid="sbm1" and resid 31   and name HA  )  7.7200  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 32   and name CA  )
!       ( segid="sbm1" and resid 32   and name HA  )  24.3800  0.2  0.2
!!use ave of PIPP and nmrD values - was 24.68

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 33   and name CA  )
!       ( segid="sbm1" and resid 33   and name HA  )  -22.2900  0.2  0.2
!
!iassign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 34   and name CA  )
!       ( segid="sbm1" and resid 34   and name HA  )  -15.7200  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 35   and name CA  )
!       ( segid="sbm1" and resid 35   and name HA  )  31.2500  0.2  0.2
!used ave of nmrD and PIPP - PIPP = 31.95

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 36   and name CA  )
!       ( segid="sbm1" and resid 36   and name HA  )  -0.9600  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 38   and name CA  )
!       ( segid="sbm1" and resid 38   and name HA  )  -5.4300  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 48   and name CA  )
!       ( segid="sbm1" and resid 48   and name HA  )  2.61  0.2  0.2 
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 49   and name CA  )
!       ( segid="sbm1" and resid 49   and name HA  )  -15.84  0.2  0.2  

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 50   and name CA  )
       ( segid="sbm1" and resid 50   and name HA  )  55.50 50  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 51   and name CA  )
       ( segid="sbm1" and resid 51   and name HA  )  -63.27  0.2  50 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 52   and name CA  )
!       ( segid="sbm1" and resid 52   and name HA  )  29.5700  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 53   and name CA  )
!       ( segid="sbm1" and resid 53   and name HA  )  -15.4800  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 54   and name CA  )
!       ( segid="sbm1" and resid 54   and name HA  )  2.6100  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 55   and name CA  )
!       ( segid="sbm1" and resid 55   and name HA  )  11.5600  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 56   and name CA  )
!       ( segid="sbm1" and resid 56   and name HA  )  2.8300  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 57   and name CA  )
!       ( segid="sbm1" and resid 57   and name HA  )  -9.2900  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 58   and name CA  )
!       ( segid="sbm1" and resid 58   and name HA  )  -14.9300  0.2  0.2
!checked it 980125 - OK

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 59   and name CA  )
!       ( segid="sbm1" and resid 59   and name HA  )  31.5600  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 60   and name CA  )
!       ( segid="sbm1" and resid 60   and name HA  )  -12.3400  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 62   and name CA  )
!       ( segid="sbm1" and resid 62   and name HA  )  -56.71  0.2 50 
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 63   and name CA  )
!       ( segid="sbm1" and resid 63   and name HA  )  54.67  50 0.2 
!checked it 980125 - OK

!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 64   and name CA  )
!       ( segid="sbm1" and resid 64   and name HA# )  -56.54 0.2 50 
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 65   and name CA  )
!       ( segid="sbm1" and resid 65   and name HA  )  80.94  50  0.2 
!
!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 66   and name CA  )
!       ( segid="sbm1" and resid 66   and name HA# )  -62.09  0.2  50 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 70   and name CA  )
!       ( segid="sbm1" and resid 70   and name HA  )  3.3700  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 71   and name CA  )
!       ( segid="sbm1" and resid 71   and name HA  )  7.6900  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 72   and name CA  )
!       ( segid="sbm1" and resid 72   and name HA  )  -8.3500  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!        ( segid="sbm1" and resid 73   and name CA  )
!        ( segid="sbm1" and resid 73   and name HA  )  -10.5200  0.2  0.2
!checked it 980125 - OK

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 74   and name CA  )
!       ( segid="sbm1" and resid 74   and name HA  )  25.3300  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 75   and name CA  )
!       ( segid="sbm1" and resid 75   and name HA  )  -18.5400  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 79   and name CA  )
!       ( segid="sbm1" and resid 79   and name HA  )  -15.5900  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 80   and name CA  )
!       ( segid="sbm1" and resid 80   and name HA  )  -0.54  0.2  0.2 
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 88   and name CA  )
!       ( segid="sbm1" and resid 88   and name HA  )  -1.47  0.2  0.2 
!
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 89   and name CA  )
       ( segid="sbm1" and resid 89   and name HA  )  50.7800  50  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 90   and name CA  )
       ( segid="sbm1" and resid 90   and name HA  ) 57.62 50 0.2 


!SECOND SUBUNIT

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 1    and name CA  )
       ( segid="sbm2" and resid 1    and name HA  )  67.7  50  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 8    and name CA  )
!       ( segid="sbm2" and resid 8    and name HA  )  3.7800  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 9    and name CA  )
!       ( segid="sbm2" and resid 9    and name HA  )  -2.5700  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 14   and name CA  )
!       ( segid="sbm2" and resid 14   and name HA  )  -3.4300  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 16   and name CA  )
!       ( segid="sbm2" and resid 16   and name HA  )  -8.6600  0.2  0.2
!
!!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 19   and name CA  )
!       ( segid="sbm2" and resid 19   and name HA#  ) 28.400  0.2  0.2 
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 20   and name CA  )
!       ( segid="sbm2" and resid 20   and name HA  )  20.2500  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 21   and name CA  )
!       ( segid="sbm2" and resid 21   and name HA  )  -14.8700  0.2  0.2
!
!!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 22   and name CA  )
!       ( segid="sbm2" and resid 22   and name HA#  )  -1.1600  0.2  0.2
!
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 24   and name CA  )
       ( segid="sbm2" and resid 24   and name HA  )  -55.6200  0.2 50 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 25   and name CA  )
       ( segid="sbm2" and resid 25   and name HA  )  65.6300  50  0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 26   and name CA  )
!       ( segid="sbm2" and resid 26   and name HA  )  -17.1800  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 27   and name CA  )
!       ( segid="sbm2" and resid 27   and name HA  )  -4.6000  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 28   and name CA  )
!       ( segid="sbm2" and resid 28   and name HA  )  26.9200  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 29   and name CA  )   
!       ( segid="sbm2" and resid 29   and name HA  )  -4.0500  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 31   and name CA  )
!       ( segid="sbm2" and resid 31   and name HA  )  7.7200  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 32   and name CA  )
!       ( segid="sbm2" and resid 32   and name HA  )  24.3800  0.2  0.2
!!use ave of PIPP and nmrD values - was 24.68
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 33   and name CA  )
!       ( segid="sbm2" and resid 33   and name HA  )  -22.2900  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 34   and name CA  )
!       ( segid="sbm2" and resid 34   and name HA  )  -15.7200  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 35   and name CA  )
!       ( segid="sbm2" and resid 35   and name HA  )  31.2500  0.2  0.2
!!used ave of nmrD and PIPP - PIPP = 31.95
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 36   and name CA  )
!       ( segid="sbm2" and resid 36   and name HA  )  -0.9600  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 38   and name CA  )
!       ( segid="sbm2" and resid 38   and name HA  )  -5.4300  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 48   and name CA  )
!       ( segid="sbm2" and resid 48   and name HA  )  2.6100  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 49   and name CA  )
!       ( segid="sbm2" and resid 49   and name HA  )  -15.8400  0.2  0.2
!
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 50   and name CA  )
       ( segid="sbm2" and resid 50   and name HA  )  55.5000  50  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 51   and name CA  )
       ( segid="sbm2" and resid 51   and name HA  )  -63.2700  0.2 50 

!assign ( resid 500  and name OO  )
!!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 52   and name CA  )
!       ( segid="sbm2" and resid 52   and name HA  )  29.5700  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 53   and name CA  )
!       ( segid="sbm2" and resid 53   and name HA  )  -15.4800  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 54   and name CA  )
!       ( segid="sbm2" and resid 54   and name HA  )  2.6100  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 55   and name CA  )
!       ( segid="sbm2" and resid 55   and name HA  )  11.5600  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 56   and name CA  )
!       ( segid="sbm2" and resid 56   and name HA  )  2.8300  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 57   and name CA  )
!       ( segid="sbm2" and resid 57   and name HA  )  -9.2900  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 58   and name CA  )
!       ( segid="sbm2" and resid 58   and name HA  )  -14.9300  0.2  0.2
!!checked it 980125 - OK
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 59   and name CA  )
!       ( segid="sbm2" and resid 59   and name HA  )  31.5600  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 60   and name CA  )
!       ( segid="sbm2" and resid 60   and name HA  )  -12.3400  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 62   and name CA  )
!       ( segid="sbm2" and resid 62   and name HA  )  -56.7100  0.2 50 
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 63   and name CA  )
!       ( segid="sbm2" and resid 63   and name HA  )  54.6500  50  0.2
!checked it 980125 - OK

!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 64   and name CA  )
!       ( segid="sbm2" and resid 64   and name HA#  )  -56.5400  0.2 50 
!In flexible region w/o Ca (DJW removed)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 65   and name CA  )
!       ( segid="sbm2" and resid 65   and name HA  )  80.9400 50 0.2 
!
!!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 66   and name CA  )
!       ( segid="sbm2" and resid 66   and name HA#  )  -62.0900  0.2 50 
!!
!!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 70   and name CA  )
!       ( segid="sbm2" and resid 70   and name HA  )  3.3700  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 71   and name CA  )
!       ( segid="sbm2" and resid 71   and name HA  )  7.6900  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 72   and name CA  )
!       ( segid="sbm2" and resid 72   and name HA  )  -8.3500  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 73   and name CA  )
!       ( segid="sbm2" and resid 73   and name HA  )  -10.5200  0.2  0.2
!checked it 980125 - OK

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 74   and name CA  )
!       ( segid="sbm2" and resid 74   and name HA  )  25.3300  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 75   and name CA  )
!       ( segid="sbm2" and resid 75   and name HA  )  -18.5400  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 79   and name CA  )
!       ( segid="sbm2" and resid 79   and name HA  )  -15.5900  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 80   and name CA  )
!       ( segid="sbm2" and resid 80   and name HA  )  -0.5400  0.2  0.2
!
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 88   and name CA  )
       ( segid="sbm2" and resid 88   and name HA  )  -51.4700 0.2  50 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 89   and name CA  )
!       ( segid="sbm2" and resid 89   and name HA  )  50.78

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 90   and name CA  )
       ( segid="sbm2" and resid 90   and name HA  ) 57.6200 50 0.2 

!residues from the 2nd tier that are now 1st tier (6/9/98)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 30   and name CA  )
!       ( segid="sbm1" and resid 30   and name HA  )  -26.0000  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 41   and name CA  )
!       ( segid="sbm1" and resid 41   and name HA  )  22.1500  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 68   and name CA  )
!       ( segid="sbm1" and resid 68   and name HA  )  22.5300  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 76   and name CA  )
!       ( segid="sbm1" and resid 76   and name HA  )  -0.0100  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 30   and name CA  )
!       ( segid="sbm2" and resid 30   and name HA  )  -26.0000  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 41   and name CA  )
!       ( segid="sbm2" and resid 41   and name HA  )  22.1500  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 68   and name CA  )
!       ( segid="sbm2" and resid 68   and name HA  )  22.5300  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 76   and name CA  )
!       ( segid="sbm2" and resid 76   and name HA  )  -0.0100  0.2  0.2
!



assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 6    and name C   )
       ( segid="sbm1" and resid 6    and name CA  )  1.7300  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 6    and name C   )
       ( segid="sbm2" and resid 6    and name CA  )  1.7300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 15   and name C   )
       ( segid="sbm1" and resid 15   and name CA  )  0.0500  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 15   and name C   )
       ( segid="sbm2" and resid 15   and name CA  )  0.0500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 16   and name C   )
       ( segid="sbm1" and resid 16   and name CA  )  0.8200  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 16   and name C   )
       ( segid="sbm2" and resid 16   and name CA  )  0.8200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 19   and name C   )
       ( segid="sbm1" and resid 19   and name CA  )  -1.2000  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 19   and name C   )
       ( segid="sbm2" and resid 19   and name CA  )  -1.2000  0.2  0.2
!checked 980125 - looks OK

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 20   and name C   )
       ( segid="sbm1" and resid 20   and name CA  )  -0.4900  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 20   and name C   )
       ( segid="sbm2" and resid 20   and name CA  )  -0.4900  0.2  0.2

! overlap with 37 in hnco is somewhat problematic

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 21   and name C   )
       ( segid="sbm1" and resid 21   and name CA  )  0.5300  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 21   and name C   )
       ( segid="sbm2" and resid 21   and name CA  )  0.5300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 22   and name C   )
       ( segid="sbm1" and resid 22   and name CA  )  -1.0500  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 22   and name C   )
       ( segid="sbm2" and resid 22   and name CA  )  -1.0500  0.2  0.2
!checked 980125 - looks OK

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 24   and name C   )
       ( segid="sbm1" and resid 24   and name CA  )  -1.3400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 24   and name C   )
       ( segid="sbm2" and resid 24   and name CA  )  -1.3400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 25   and name C   )
       ( segid="sbm1" and resid 25   and name CA  )  0.2300  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 25   and name C   )
       ( segid="sbm2" and resid 25   and name CA  )  0.2300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 26   and name C   )
       ( segid="sbm1" and resid 26   and name CA  )  -0.1700  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 26   and name C   )
       ( segid="sbm2" and resid 26   and name CA  )  -0.1700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 27   and name C   )
       ( segid="sbm1" and resid 27   and name CA  )  1.7200  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 27   and name C   )
       ( segid="sbm2" and resid 27   and name CA  )  1.7200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 28   and name C   )
       ( segid="sbm1" and resid 28   and name CA  )  -3.5500  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 28   and name C   )
       ( segid="sbm2" and resid 28   and name CA  )  -3.5500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 30   and name C   )
       ( segid="sbm1" and resid 30   and name CA  )  3.6300  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 30   and name C   )
       ( segid="sbm2" and resid 30   and name CA  )  3.6300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 31   and name C   )
       ( segid="sbm1" and resid 31   and name CA  )  -1.3400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 31   and name C   )
       ( segid="sbm2" and resid 31   and name CA  )  -1.3400  0.2  0.2

!overlap in LC to some degree for 31 in hnco

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 32   and name C   )
       ( segid="sbm1" and resid 32   and name CA  )  -1.2200  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 32   and name C   )
       ( segid="sbm2" and resid 32   and name CA  )  -1.2200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 33   and name C   )
       ( segid="sbm1" and resid 33   and name CA  )  3.2500  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 33   and name C   )
       ( segid="sbm2" and resid 33   and name CA  )  3.2500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 34   and name C   )
       ( segid="sbm1" and resid 34   and name CA  )  0.4000  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 34   and name C   )
       ( segid="sbm2" and resid 34   and name CA  )  0.4000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 36   and name C   )
       ( segid="sbm1" and resid 36   and name CA  )  1.1100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 36   and name C   )
       ( segid="sbm2" and resid 36   and name CA  )  1.1100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 37   and name C   )
       ( segid="sbm1" and resid 37   and name CA  )  3.3000  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 37   and name C   )
       ( segid="sbm2" and resid 37   and name CA  )  3.3000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 38   and name C   )
       ( segid="sbm1" and resid 38   and name CA  )  -0.3400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 38   and name C   )
       ( segid="sbm2" and resid 38   and name CA  )  -0.3400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 49   and name C   )
       ( segid="sbm1" and resid 49   and name CA  )  -1.4700  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 49   and name C   )
       ( segid="sbm2" and resid 49   and name CA  )  -1.4700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 50   and name C   )
       ( segid="sbm1" and resid 50   and name CA  )  2.0400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 50   and name C   )
       ( segid="sbm2" and resid 50   and name CA  )  2.0400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 51   and name C   )
       ( segid="sbm1" and resid 51   and name CA  )  -1.7600  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 51   and name C   )
       ( segid="sbm2" and resid 51   and name CA  )  -1.7600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 52   and name C   )
       ( segid="sbm1" and resid 52   and name CA  )  -1.1900  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 52   and name C   )
       ( segid="sbm2" and resid 52   and name CA  )  -1.1900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 53   and name C   )
       ( segid="sbm1" and resid 53   and name CA  )  0.5800  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 53   and name C   )
       ( segid="sbm2" and resid 53   and name CA  )  0.5800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 54   and name C   )
       ( segid="sbm1" and resid 54   and name CA  )  0.0400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 54   and name C   )
       ( segid="sbm2" and resid 54   and name CA  )  0.0400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 55   and name C   )
       ( segid="sbm1" and resid 55   and name CA  )  -1.6600  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 55   and name C   )
       ( segid="sbm2" and resid 55   and name CA  )  -1.6600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 56   and name C   )
       ( segid="sbm1" and resid 56   and name CA  )  -1.6100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 56   and name C   )
       ( segid="sbm2" and resid 56   and name CA  )  -1.6100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 57   and name C   )
       ( segid="sbm1" and resid 57   and name CA  )  2.1100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 57   and name C   )
       ( segid="sbm2" and resid 57   and name CA  )  2.1100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 58   and name C   )
       ( segid="sbm1" and resid 58   and name CA  )  -1.2000  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 58   and name C   )
       ( segid="sbm2" and resid 58   and name CA  )  -1.2000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 59   and name C   )
!       ( segid="sbm1" and resid 59   and name CA  )  -1.2300  0.2  0.2
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 59   and name C   )
!       ( segid="sbm2" and resid 59   and name CA  )  -1.2300  0.2  0.2
! iso splitting quite low (51.2), out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 62   and name C   )
       ( segid="sbm1" and resid 62   and name CA  )  -2.0600  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 62   and name C   )
       ( segid="sbm2" and resid 62   and name CA  )  -2.0600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 63   and name C   )
       ( segid="sbm1" and resid 63   and name CA  )  2.3100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 63   and name C   )
       ( segid="sbm2" and resid 63   and name CA  )  2.3100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 64   and name C   )
       ( segid="sbm1" and resid 64   and name CA  )  -2.1400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 64   and name C   )
       ( segid="sbm2" and resid 64   and name CA  )  -2.1400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 65   and name C   )
       ( segid="sbm1" and resid 65   and name CA  )  -0.4600  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 65   and name C   )
       ( segid="sbm2" and resid 65   and name CA  )  -0.4600  0.2  0.2


assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 66   and name C   )
       ( segid="sbm1" and resid 66   and name CA  )  2.7800  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 66   and name C   )
       ( segid="sbm2" and resid 66   and name CA  )  2.7800  0.2  0.2
! low iso value (51.1) makes it suspect, 66psi/67phi vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 67   and name C   )
       ( segid="sbm1" and resid 67   and name CA  )  -1.5600  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 67   and name C   )
       ( segid="sbm2" and resid 67   and name CA  )  -1.5600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 70   and name C   )
       ( segid="sbm1" and resid 70   and name CA  )  -1.2300  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 70   and name C   )
       ( segid="sbm2" and resid 70   and name CA  )  -1.2300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 71   and name C   )
       ( segid="sbm1" and resid 71   and name CA  )  -0.6600  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 71   and name C   )
       ( segid="sbm2" and resid 71   and name CA  )  -0.6600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 72   and name C   )
       ( segid="sbm1" and resid 72   and name CA  )  0.9900  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 72   and name C   )
       ( segid="sbm2" and resid 72   and name CA  )  0.9900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 73   and name C   )
       ( segid="sbm1" and resid 73   and name CA  )  -2.4100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 73   and name C   )
       ( segid="sbm2" and resid 73   and name CA  )  -2.4100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 74   and name C   )
       ( segid="sbm1" and resid 74   and name CA  )  -0.0100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 74   and name C   )
       ( segid="sbm2" and resid 74   and name CA  )  -0.0100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 77   and name C   )
       ( segid="sbm1" and resid 77   and name CA  )  -2.2000  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 77   and name C   )
       ( segid="sbm2" and resid 77   and name CA  )  -2.2000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 78   and name C   )
       ( segid="sbm1" and resid 78   and name CA  )  -0.9000  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 78   and name C   )
       ( segid="sbm2" and resid 78   and name CA  )  -0.9000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 79   and name C   )
       ( segid="sbm1" and resid 79   and name CA  )  0.7700  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 79   and name C   )
       ( segid="sbm2" and resid 79   and name CA  )  0.7700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 80   and name C   )
       ( segid="sbm1" and resid 80   and name CA  )  1.0800  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 80   and name C   )
       ( segid="sbm2" and resid 80   and name CA  )  1.0800  0.2  0.2

!from 2nd tier

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 4    and name C   )
       ( segid="sbm1" and resid 4    and name CA  )  -0.0700  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 4    and name C   )
       ( segid="sbm2" and resid 4    and name CA  )  -0.0700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 9   and name C   )
       ( segid="sbm1" and resid 9   and name CA  )  2.8100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 9   and name C   )
       ( segid="sbm2" and resid 9   and name CA  )  2.8100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 13   and name C   )
       ( segid="sbm1" and resid 13   and name CA  )  1.7600  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 13   and name C   )
       ( segid="sbm2" and resid 13   and name CA  )  1.7600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 39   and name C   )
       ( segid="sbm1" and resid 39   and name CA  )  -2.2400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 39   and name C   )
       ( segid="sbm2" and resid 39   and name CA  )  -2.2400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 40   and name C   )
       ( segid="sbm1" and resid 40   and name CA  )  -1.2700  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 40   and name C   )
       ( segid="sbm2" and resid 40   and name CA  )  -1.2700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 0    and name C   )
       ( segid="sbm1" and resid 0    and name CA  )  -3.3400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 0    and name C   )
       ( segid="sbm2" and resid 0    and name CA  )  -3.3400  0.2  0.2
! out 980311 - vios,multiples

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 1    and name C   )
       ( segid="sbm1" and resid 1    and name CA  )  -0.8700  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 1    and name C   )
       ( segid="sbm2" and resid 1    and name CA  )  -0.8700  0.2  0.2
!some ovlp of pks in iso

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 2    and name C   )
       ( segid="sbm1" and resid 2    and name CA  )  1.3200  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 2    and name C   )
       ( segid="sbm2" and resid 2    and name CA  )  1.3200  0.2  0.2
!DJW removed

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 3    and name C   )
       ( segid="sbm1" and resid 3    and name CA  )  -1.8100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 3    and name C   )
       ( segid="sbm2" and resid 3    and name CA  )  -1.8100  0.2  0.2
!only 4a seen, 4b missing

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 4    and name C   )
!       ( segid="sbm1" and resid 4    and name CA  )  -0.0700  0.2  0.2
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 4    and name C   )
!       ( segid="sbm2" and resid 4    and name CA  )  -0.0700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 5    and name C   )
       ( segid="sbm1" and resid 5    and name CA  )  0.420  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 5    and name C   )
       ( segid="sbm2" and resid 5    and name CA  )  0.420  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 7    and name C   )
       ( segid="sbm1" and resid 7    and name CA  )  -1.6200  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 7    and name C   )
       ( segid="sbm2" and resid 7    and name CA  )  -1.6200  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 8    and name C   )
!       ( segid="sbm1" and resid 8    and name CA  )  -1.9100  0.2  0.2
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 8    and name C   )
!       ( segid="sbm2" and resid 8    and name CA  )  -1.9100  0.2  0.2
!poor peak shape in LC and iso - vios, back in 980211, out 980227 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 9   and name C   )
!       ( segid="sbm1" and resid 9   and name CA  )  2.8100  0.2  0.2
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 9   and name C   )
!       ( segid="sbm2" and resid 9   and name CA  )  2.8100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 12   and name C   )
       ( segid="sbm1" and resid 12   and name CA  )  -0.1900  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 12   and name C   )
       ( segid="sbm2" and resid 12   and name CA  )  -0.1900  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 13   and name C   )
!       ( segid="sbm1" and resid 13   and name CA  )  1.7600  0.2  0.2
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 13   and name C   )
!       ( segid="sbm2" and resid 13   and name CA  )  1.7600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 29   and name C   )
       ( segid="sbm1" and resid 29   and name CA  )  -0.6800  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 29   and name C   )
       ( segid="sbm2" and resid 29   and name CA  )  -0.6800  0.2  0.2

!poor peak shape both LC & iso, back in 980211, out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 35   and name C   )
       ( segid="sbm1" and resid 35   and name CA  )  -2.1400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 35   and name C   )
       ( segid="sbm2" and resid 35   and name CA  )  -2.1400  0.2  0.2
!peaks ovlped in LC

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 39   and name C   )
!       ( segid="sbm1" and resid 39   and name CA  )  -2.2400  0.2  0.2
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 39   and name C   )
!       ( segid="sbm2" and resid 39   and name CA  )  -2.2400  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 40   and name C   )
!       ( segid="sbm1" and resid 40   and name CA  )  -1.2700  0.2  0.2
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 40   and name C   )
!       ( segid="sbm2" and resid 40   and name CA  )  -1.2700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 41   and name C   )
       ( segid="sbm1" and resid 41   and name CA  )  -1.4100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 41   and name C   )
       ( segid="sbm2" and resid 41   and name CA  )  -1.4100  0.2  0.2

assign ( resid 500  and name OO  )
        ( resid 500  and name Z   )
        ( resid 500  and name X   )
        ( resid 500  and name Y   )
        ( segid="sbm1" and resid 43   and name C   )
        ( segid="sbm1" and resid 43   and name CA  )  -1.4900  0.2  0.2
assign ( resid 500  and name OO  )
        ( resid 500  and name Z   )
        ( resid 500  and name X   )
        ( resid 500  and name Y   )
        ( segid="sbm2" and resid 43   and name C   )
        ( segid="sbm2" and resid 43   and name CA  )  -1.4900  0.2  0.2
!amb - only 1/3 pks for 44 in LC data and its a poor pk, back in 980212
!out 980227 - vios

!assign ( resid 500  and name OO  )
!        ( resid 500  and name Z   )
!        ( resid 500  and name X   )
!        ( resid 500  and name Y   )
!        ( segid="sbm1" and resid 44   and name C   )
!        ( segid="sbm1" and resid 44   and name CA  )  -2.8800  0.2  0.2
!assign ( resid 500  and name OO  )
!        ( resid 500  and name Z   )
!        ( resid 500  and name X   )
!        ( resid 500  and name Y   )
!        ( segid="sbm2" and resid 44   and name C   )
!        ( segid="sbm2" and resid 44   and name CA  )  -2.8800  0.2  0.2
! out 980311, poor peak shape both - multiples, vios

assign ( resid 500  and name OO  )
        ( resid 500  and name Z   )
        ( resid 500  and name X   )
        ( resid 500  and name Y   )
        ( segid="sbm1" and resid 45   and name C   )
        ( segid="sbm1" and resid 45   and name CA  )  -1.1500  0.2  0.2
assign ( resid 500  and name OO  )
        ( resid 500  and name Z   )
        ( resid 500  and name X   )
        ( resid 500  and name Y   )
        ( segid="sbm2" and resid 45   and name C   )
        ( segid="sbm2" and resid 45   and name CA  )  -1.1500  0.2  0.2
! value from 46e(LC)-46def(iso)

!amb assign ( resid 500  and name OO  )
!amb       ( resid 500  and name Z   )
!amb       ( resid 500  and name X   )
!amb       ( resid 500  and name Y   )
!amb       ( segid="sbm1" and resid 48   and name C   )
!amb       ( segid="sbm1" and resid 48   and name CA  )  4.1900  0.2  0.2
!amb assign ( resid 500  and name OO  )
!amb       ( resid 500  and name Z   )
!amb       ( resid 500  and name X   )
!amb       ( resid 500  and name Y   )
!amb       ( segid="sbm2" and resid 48   and name C   )
!amb       ( segid="sbm2" and resid 48   and name CA  )  4.1900  0.2  0.2
!amb    lower peak ovlped in iso data


assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 59   and name C   )
       ( segid="sbm1" and resid 59   and name CA  )  -1.2300  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 59   and name C   )
       ( segid="sbm2" and resid 59   and name CA  )  -1.2300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 60   and name C   )
       ( segid="sbm1" and resid 60   and name CA  )  -1.2400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 60   and name C   )
       ( segid="sbm2" and resid 60   and name CA  )  -1.2400  0.2  0.2
! 1.35 with PIPP and 1.12 with nmrDraw - ave = 1.24, LC pk ovlped


assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 75   and name C   )
       ( segid="sbm1" and resid 75   and name CA  )  -1.6100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 75   and name C   )
       ( segid="sbm2" and resid 75   and name CA  )  -1.6100  0.2  0.2
! weak peak in LC

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 76   and name C   )
!       ( segid="sbm1" and resid 76   and name CA  )  4.1900  0.2  0.2
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 76   and name C   )
!       ( segid="sbm2" and resid 76   and name CA  )  4.1900  0.2  0.2
!amb - 77 ovlped in both LC and iso, dont use

! assign ( resid 500  and name OO  )
!        ( resid 500  and name Z   )
!        ( resid 500  and name X   )
!        ( resid 500  and name Y   )
!        ( segid="sbm1" and resid 82   and name C   )
!        ( segid="sbm1" and resid 82   and name CA  )  -4.2300  0.2  0.2
! assign ( resid 500  and name OO  )
!        ( resid 500  and name Z   )
!        ( resid 500  and name X   )
!        ( resid 500  and name Y   )
!        ( segid="sbm2" and resid 82   and name C   )
!        ( segid="sbm2" and resid 82   and name CA  )  -4.2300  0.2  0.2
! - very weak pks in LC, and amb, bad peak in iso

! assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 87   and name C   )
!       ( segid="sbm1" and resid 87   and name CA  )  3.1500  0.2  0.2
! assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 87   and name C   )
!       ( segid="sbm2" and resid 87   and name CA  )  3.1500  0.2  0.2
!amb - poor peak shape and quite weak in LC and iso

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 88   and name C   )
       ( segid="sbm1" and resid 88   and name CA  )  0.2600  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 88   and name C   )
       ( segid="sbm2" and resid 88   and name CA  )  0.2600  0.2  0.2
!amb - poor peak shape in LC, low spiltting in iso (51.2), some vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 89   and name C   )
       ( segid="sbm1" and resid 89   and name CA  )  -0.3900  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 89   and name C   )
       ( segid="sbm2" and resid 89   and name CA  )  -0.3900  0.2  0.2
!  - very poor pk in iso
! out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 90   and name C   )
       ( segid="sbm1" and resid 90   and name CA  )  -0.7900  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 90   and name C   )
       ( segid="sbm2" and resid 90   and name CA  )  -0.7900  0.2  0.2
!poor peak shape LC & iso, and two LC peaks max at different planes

!this is a test table

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 1    and name C   )
!       ( segid="sbm1" and resid 2    and name HN  )  -3.8800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 16   and name C   ) 
       ( segid="sbm1" and resid 17   and name HN  )  -0.0300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 18   and name C   )
       ( segid="sbm1" and resid 19   and name HN  )  3.0800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 21   and name C   )
       ( segid="sbm1" and resid 22   and name HN  )  -3.8900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 25   and name C   )
       ( segid="sbm1" and resid 26   and name HN  )  -1.9000  0.2  0.2
!nmrDraw= -1.90, PIPP= -2.51

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 28   and name C   )
       ( segid="sbm1" and resid 29   and name HN  )  4.8600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 30   and name C   )
       ( segid="sbm1" and resid 31   and name HN  )  -2.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 33   and name C  )
       ( segid="sbm1" and resid 34   and name HN   )  -2.5900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 34   and name C  )
       ( segid="sbm1" and resid 35   and name HN   )  0.7800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 51   and name C  )
       ( segid="sbm1" and resid 52   and name HN   )  1.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 52   and name C  )
       ( segid="sbm1" and resid 53   and name HN   )  1.7500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 55   and name C  )
       ( segid="sbm1" and resid 56   and name HN   )  3.6700  0.2  0.2
!vio in Rama plot for 56??
 
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 56   and name C   )
!       ( segid="sbm1" and resid 57   and name HN  )  -1.8000  0.2  0.2
! out 980312, poor peak shape LC, talos vio

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 57   and name C  )
       ( segid="sbm1" and resid 58   and name HN   )  -1.6200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 59   and name C  )
       ( segid="sbm1" and resid 60   and name HN   )  3.1800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 60   and name C   )
       ( segid="sbm1" and resid 61   and name HN  )  -2.6100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 63   and name C  )
       ( segid="sbm1" and resid 64   and name HN   )  -0.4800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 67   and name C   )
       ( segid="sbm1" and resid 68   and name HN  )  4.35000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 69   and name C  )
       ( segid="sbm1" and resid 70   and name HN   )  -0.9000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 72   and name C  )
       ( segid="sbm1" and resid 73   and name HN   )  -1.0700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 73   and name C  )
       ( segid="sbm1" and resid 74   and name HN   )  -1.8500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 74   and name C  )
       ( segid="sbm1" and resid 75   and name HN   )  1.6500  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 88   and name C  )
!       ( segid="sbm1" and resid 89   and name HN   )  1.8300  0.2  0.2


!second subunit


!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 1    and name C   )
!       ( segid="sbm2" and resid 2    and name HN  )  -3.8800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 16   and name C   ) 
       ( segid="sbm2" and resid 17   and name HN  )  -0.0300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 18   and name C   )
       ( segid="sbm2" and resid 19   and name HN  )  3.0800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 21   and name C   )
       ( segid="sbm2" and resid 22   and name HN  )  -3.8900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 25   and name C   )
       ( segid="sbm2" and resid 26   and name HN  )  -1.9000  0.2  0.2
!nmrDraw= -1.90, PIPP= -2.51

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 28   and name C   )
       ( segid="sbm2" and resid 29   and name HN  )  4.8600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 30   and name C   )
       ( segid="sbm2" and resid 31   and name HN  )  -2.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 33   and name C  )
       ( segid="sbm2" and resid 34   and name HN   )  -2.5900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 34   and name C  )
       ( segid="sbm2" and resid 35   and name HN   )  0.7800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 51   and name C  )
       ( segid="sbm2" and resid 52   and name HN   )  1.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 52   and name C  )
       ( segid="sbm2" and resid 53   and name HN   )  1.7500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 55   and name C  )
       ( segid="sbm2" and resid 56   and name HN   )  3.6700  0.2  0.2
!vio in Rama plot for 56??

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 56   and name C   )
!       ( segid="sbm2" and resid 57   and name HN  )  -1.8000  0.2  0.2
! out 980312, poor peak shape LC, talos vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 57   and name C  )
       ( segid="sbm2" and resid 58   and name HN   )  -1.6200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 59   and name C  )
       ( segid="sbm2" and resid 60   and name HN   )  3.1800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 60   and name C   )
       ( segid="sbm2" and resid 61   and name HN  )  -2.6100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 63   and name C  )
       ( segid="sbm2" and resid 64   and name HN   )  -0.4800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 67   and name C   )
       ( segid="sbm2" and resid 68   and name HN  )  4.35000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 69   and name C  )
       ( segid="sbm2" and resid 70   and name HN   )  -0.9000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 72   and name C  )
       ( segid="sbm2" and resid 73   and name HN   )  -1.0700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 73   and name C  )
       ( segid="sbm2" and resid 74   and name HN   )  -1.8500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 74   and name C  )
       ( segid="sbm2" and resid 75   and name HN   )  1.6500  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 88   and name C  )
!       ( segid="sbm2" and resid 89   and name HN   )  1.8300  0.2  0.2

!dipos from 2nd category that were promoted to #1

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 8    and name C   )
       ( segid="sbm1" and resid 9    and name HN  )  -3.8100  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 9    and name C   )
       ( segid="sbm1" and resid 10   and name HN  )  -2.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 29   and name C   )
       ( segid="sbm1" and resid 30   and name HN  )  -2.8800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 35   and name C   )
       ( segid="sbm1" and resid 36   and name HN  )  4.4000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 76   and name C   )
       ( segid="sbm1" and resid 77   and name HN  )  -2.3600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 8    and name C   )
       ( segid="sbm2" and resid 9    and name HN  )  -3.8100  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 9    and name C   )
       ( segid="sbm2" and resid 10   and name HN  )  -2.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 29   and name C   )
       ( segid="sbm2" and resid 30   and name HN  )  -2.8800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 35   and name C   )
       ( segid="sbm2" and resid 36   and name HN  )  4.4000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 76   and name C   )
       ( segid="sbm2" and resid 77   and name HN  )  -2.3600  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 0    and name C   )
!       ( segid="sbm1" and resid 1    and name N   )  1.7500  0.2  0.2
!1a 2.13, 1b 1.37, ave = 1.75

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 3    and name C   )
       ( segid="sbm1" and resid 4    and name N   )  -0.2500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 4    and name C   )
       ( segid="sbm1" and resid 5    and name N   )  1.2100  0.2  0.2
!ave of 3 multiples is 1.21 +/- 0.56 ,  5c ovlps 77
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 5    and name C   )
!       ( segid="sbm1" and resid 6    and name N   )  -0.1500  0.2  0.2
!ave of -0.42(6a) and 0.12(6b), out 980311

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 8    and name C   )
       ( segid="sbm1" and resid 9    and name N   )  -2.2800  0.2  0.2
!back in 980210,  ovlps 79

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 9    and name C   )
       ( segid="sbm1" and resid 10   and name N   )  0.8700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 11   and name C   )
!       ( segid="sbm1" and resid 12   and name N   )  2.7000  0.2  0.2
!very wk pk

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 12   and name C   )
       ( segid="sbm1" and resid 13   and name N   )  -1.0700  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 13   and name C   )
       ( segid="sbm1" and resid 14   and name N   )  0.2700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 14   and name C   )
!       ( segid="sbm1" and resid 15   and name N   )  -0.7500  0.2  0.2
!very poor pk shape and weak

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 22   and name C   )
!       ( segid="sbm1" and resid 23   and name N   )  -0.2700  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 24   and name C   )
!       ( segid="sbm1" and resid 25   and name N   )  1.7400  0.2  0.2
!ovlps 51 in LC

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 26   and name C   )
!       ( segid="sbm1" and resid 27   and name N   )  -1.6400  0.2  0.2
!back in 980210, out 980313, ovlps 54 some in LC

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 27   and name C   )
       ( segid="sbm1" and resid 28   and name N   )  -1.0100  0.2  0.2
!peaks in LC ovlp slightly

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 29   and name C   )
       ( segid="sbm1" and resid 30   and name N  )  -1.8400  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 32   and name C   )
       ( segid="sbm1" and resid 33   and name N   )  -0.5200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 35   and name C   )
       ( segid="sbm1" and resid 36   and name N   )  0.9100  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 38   and name C   )
!       ( segid="sbm1" and resid 39   and name N   )  -0.2900  0.2  0.2
!back in 980210, out 980311 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 40   and name C   )
!       ( segid="sbm1" and resid 41   and name N   )  -0.06500  0.2  0.2
!back in 980210, ave of 41d and 41e, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 41   and name C   )
       ( segid="sbm1" and resid 42   and name N   )  -0.14000  0.2  0.2
!back in 980210, ave of 42d (0.03) and 42e(-0.30)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 43   and name C   )
!       ( segid="sbm1" and resid 44   and name N   )  -0.1000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 49   and name C   )
!       ( segid="sbm1" and resid 50   and name N   )  -1.8000  0.2  0.2
!back in 980210, out 980311 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 50   and name C   )
!       ( segid="sbm1" and resid 51   and name N   )  0.6100  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 58   and name C   )
!       ( segid="sbm1" and resid 59   and name N   )  -1.8200  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 65   and name C   )
!       ( segid="sbm1" and resid 66   and name N   )  -1.4200  0.2  0.2
!own peaks ovlp in LC, out 980311

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 76   and name C   )
       ( segid="sbm1" and resid 77   and name N   )  0.3600  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 78   and name C   )
       ( segid="sbm1" and resid 79   and name N   )  0.7900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 79   and name C   )
       ( segid="sbm1" and resid 80   and name N   )  -0.5700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 89   and name C   )
!       ( segid="sbm1" and resid 90   and name N   )  0.12000  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 90   and name C   )
!       ( segid="sbm1" and resid 91   and name N   )  0.1600  0.2  0.2



!SECOND SUBUNIT


!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 0    and name C   )
!       ( segid="sbm2" and resid 1    and name N   )  1.7500  0.2  0.2
!1a 2.13, 1b 1.37, ave = 1.75

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 3    and name C   )
       ( segid="sbm2" and resid 4    and name N   )  -0.2500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 4    and name C   )
       ( segid="sbm2" and resid 5    and name N   )  1.2100  0.2  0.2
!ave of 3 multiples is 1.21 +/- 0.56 ,  5c ovlps 77
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 5    and name C   )
!       ( segid="sbm2" and resid 6    and name N   )  -0.1500  0.2  0.2
!ave of -0.42(6a) and 0.12(6b), out 980311

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 8    and name C   )
       ( segid="sbm2" and resid 9    and name N   )  -2.2800  0.2  0.2
!back in 980210,  ovlps 79

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 9    and name C   )
       ( segid="sbm2" and resid 10   and name N   )  0.8700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 11   and name C   )
!       ( segid="sbm2" and resid 12   and name N   )  2.7000  0.2  0.2
!very wk pk

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 12   and name C   )
       ( segid="sbm2" and resid 13   and name N   )  -1.0700  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 13   and name C   )
       ( segid="sbm2" and resid 14   and name N   )  0.2700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 14   and name C   )
!       ( segid="sbm2" and resid 15   and name N   )  -0.7500  0.2  0.2
!very poor pk shape and weak

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 22   and name C   )
!       ( segid="sbm2" and resid 23   and name N   )  -0.2700  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 24   and name C   )
!       ( segid="sbm2" and resid 25   and name N   )  1.7400  0.2  0.2
!ovlps 51 in LC

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 26   and name C   )
!       ( segid="sbm2" and resid 27   and name N   )  -1.6400  0.2  0.2
!back in 980210, ovlps 54 some in LC

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 27   and name C   )
       ( segid="sbm2" and resid 28   and name N   )  -1.0100  0.2  0.2
!peaks in LC ovlp slightly

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 29   and name C   )
       ( segid="sbm2" and resid 30   and name N  )  -1.8400  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 32   and name C   )
       ( segid="sbm2" and resid 33   and name N   )  -0.5200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 35   and name C   )
       ( segid="sbm2" and resid 36   and name N   )  0.9100  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 38   and name C   )
!       ( segid="sbm2" and resid 39   and name N   )  -0.2900  0.2  0.2
!back in 980210, out 980311 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 40   and name C   )
!       ( segid="sbm2" and resid 41   and name N   )  -0.06500  0.2  0.2
!back in 980210, ave of 41d and 41e, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 41   and name C   )
       ( segid="sbm2" and resid 42   and name N   )  -0.14000  0.2  0.2
!back in 980210, ave of 42d (0.03) and 42e(-0.30)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 43   and name C   )
!       ( segid="sbm2" and resid 44   and name N   )  -0.1000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 49   and name C   )
!       ( segid="sbm2" and resid 50   and name N   )  -1.8000  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 50   and name C   )
!       ( segid="sbm2" and resid 51   and name N   )  0.6100  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 58   and name C   )
!       ( segid="sbm2" and resid 59   and name N   )  -1.8200  0.2  0.2
!back in 980210, out 980311 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 65   and name C   )
!       ( segid="sbm2" and resid 66   and name N   )  -1.4200  0.2  0.2
!own peaks ovlp in LC, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 76   and name C   )
       ( segid="sbm2" and resid 77   and name N   )  0.3600  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 78   and name C   )
       ( segid="sbm2" and resid 79   and name N   )  0.7900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 79   and name C   )
       ( segid="sbm2" and resid 80   and name N   )  -0.5700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 89   and name C   )
!       ( segid="sbm2" and resid 90   and name N   )  0.12000  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 90   and name C   )
!       ( segid="sbm2" and resid 91   and name N   )  0.1600  0.2  0.2

!This is a test file

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 1    and name C   )
       ( segid="sbm1" and resid 2    and name N   )  -1.3800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 16   and name C   )
       ( segid="sbm1" and resid 17   and name N   )  1.0400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 18   and name C   )
       ( segid="sbm1" and resid 19   and name N   )  1.4700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 21   and name C   )
       ( segid="sbm1" and resid 22   and name N   )  -0.4900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 25   and name C   )
       ( segid="sbm1" and resid 26   and name N   )  -0.7500  0.2  0.2
!checked 980126 - looks OK - -0.75 w/nmrDraw

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 28   and name C   )
       ( segid="sbm1" and resid 29   and name N   )  0.800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 30   and name C   )
       ( segid="sbm1" and resid 31   and name N   )  -0.7100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 33   and name C   )
       ( segid="sbm1" and resid 34   and name N   )  -1.0100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 34   and name C   )
       ( segid="sbm1" and resid 35   and name N   )  -0.5900  0.2  0.2
!checked 980126 - looks OK

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 51   and name C   )
       ( segid="sbm1" and resid 52   and name N   )  0.3900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 52   and name C   )
       ( segid="sbm1" and resid 53   and name N   )  0.8200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 55   and name C   )
       ( segid="sbm1" and resid 56   and name N   )  1.3600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 56   and name C   )
       ( segid="sbm1" and resid 57   and name N   )  -1.0700  0.2  0.2
!out 980312, poor peak shape

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 57   and name C   )
       ( segid="sbm1" and resid 58   and name N   )  0.4100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 59   and name C   )
       ( segid="sbm1" and resid 60   and name N   )  2.1300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 60   and name C   )
       ( segid="sbm1" and resid 61   and name N   )  -0.7300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 63   and name C   )
       ( segid="sbm1" and resid 64   and name N   )  -0.2900  0.2  0.2
!checked 980126 - looks OK but peak is oblong

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 67   and name C   )
       ( segid="sbm1" and resid 68   and name N   )  0.5000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 69   and name C   )
       ( segid="sbm1" and resid 70   and name N   )  0.3500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 72   and name C  )
       ( segid="sbm1" and resid 73   and name N   )  0.71000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 73   and name C   )
       ( segid="sbm1" and resid 74   and name N   )  -0.9500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 74   and name C   )
       ( segid="sbm1" and resid 75   and name N   )  2.2200  0.2  0.2
!some ovlp in LC of own 2 pks, ie too much to pick w/nmrDraw

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 88   and name C   )
       ( segid="sbm1" and resid 89   and name N   )  0.2800  0.2  0.2


!SECOND SUBUNIT

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 1    and name C   )
       ( segid="sbm2" and resid 2    and name N   )  -1.3800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 16   and name C   )
       ( segid="sbm2" and resid 17   and name N   )  1.0400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 18   and name C   )
       ( segid="sbm2" and resid 19   and name N   )  1.4700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 21   and name C   )
       ( segid="sbm2" and resid 22   and name N   )  -0.4900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 25   and name C   )
       ( segid="sbm2" and resid 26   and name N   )  -0.7500  0.2  0.2
!checked 980126 - looks OK - -0.75 w/nmrDraw

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 28   and name C   )
       ( segid="sbm2" and resid 29   and name N   )  0.800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 30   and name C   )
       ( segid="sbm2" and resid 31   and name N   )  -0.7100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 33   and name C   )
       ( segid="sbm2" and resid 34   and name N   )  -1.0100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 34   and name C   )
       ( segid="sbm2" and resid 35   and name N   )  -0.5900  0.2  0.2
!checked 980126 - looks OK

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 51   and name C   )
       ( segid="sbm2" and resid 52   and name N   )  0.3900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 52   and name C   )
       ( segid="sbm2" and resid 53   and name N   )  0.8200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 55   and name C   )
       ( segid="sbm2" and resid 56   and name N   )  1.3600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 56   and name C   )
       ( segid="sbm2" and resid 57   and name N   )  -1.0700  0.2  0.2
! out 980312, poor peak shape

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 57   and name C   )
       ( segid="sbm2" and resid 58   and name N   )  0.4100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 59   and name C   )
       ( segid="sbm2" and resid 60   and name N   )  2.1300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 60   and name C   )
       ( segid="sbm2" and resid 61   and name N   )  -0.7300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 63   and name C   )
       ( segid="sbm2" and resid 64   and name N   )  -0.2900  0.2  0.2
!checked 980126 - looks OK but peak is oblong

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 67   and name C   )
       ( segid="sbm2" and resid 68   and name N   )  0.5000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 69   and name C   )
       ( segid="sbm2" and resid 70   and name N   )  0.3500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 72   and name C  )
       ( segid="sbm2" and resid 73   and name N   )  0.71000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 73   and name C   )
       ( segid="sbm2" and resid 74   and name N   )  -0.9500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 74   and name C   )
       ( segid="sbm2" and resid 75   and name N   )  2.2200  0.2  0.2
!some ovlp in LC of own 2 pks, ie too much to pick w/nmrDraw

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 88   and name C   )
       ( segid="sbm2" and resid 89   and name N   )  0.2800  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 0    and name C   )
!       ( segid="sbm1" and resid 1    and name N   )  1.7500  0.2  0.2
!1a 2.13, 1b 1.37, ave = 1.75

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 3    and name C   )
       ( segid="sbm1" and resid 4    and name N   )  -0.2500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 4    and name C   )
       ( segid="sbm1" and resid 5    and name N   )  1.2100  0.2  0.2
!ave of 3 multiples is 1.21 +/- 0.56 ,  5c ovlps 77
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 5    and name C   )
!       ( segid="sbm1" and resid 6    and name N   )  -0.1500  0.2  0.2
!ave of -0.42(6a) and 0.12(6b), out 980311

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 8    and name C   )
       ( segid="sbm1" and resid 9    and name N   )  -2.2800  0.2  0.2
!back in 980210,  ovlps 79

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 9    and name C   )
       ( segid="sbm1" and resid 10   and name N   )  0.8700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 11   and name C   )
!       ( segid="sbm1" and resid 12   and name N   )  2.7000  0.2  0.2
!very wk pk

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 12   and name C   )
       ( segid="sbm1" and resid 13   and name N   )  -1.0700  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 13   and name C   )
       ( segid="sbm1" and resid 14   and name N   )  0.2700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 14   and name C   )
!       ( segid="sbm1" and resid 15   and name N   )  -0.7500  0.2  0.2
!very poor pk shape and weak

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 22   and name C   )
!       ( segid="sbm1" and resid 23   and name N   )  -0.2700  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 24   and name C   )
!       ( segid="sbm1" and resid 25   and name N   )  1.7400  0.2  0.2
!ovlps 51 in LC

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 26   and name C   )
!       ( segid="sbm1" and resid 27   and name N   )  -1.6400  0.2  0.2
!back in 980210, out 980313, ovlps 54 some in LC

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 27   and name C   )
       ( segid="sbm1" and resid 28   and name N   )  -1.0100  0.2  0.2
!peaks in LC ovlp slightly

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 29   and name C   )
       ( segid="sbm1" and resid 30   and name N  )  -1.8400  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 32   and name C   )
       ( segid="sbm1" and resid 33   and name N   )  -0.5200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 35   and name C   )
       ( segid="sbm1" and resid 36   and name N   )  0.9100  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 38   and name C   )
!       ( segid="sbm1" and resid 39   and name N   )  -0.2900  0.2  0.2
!back in 980210, out 980311 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 40   and name C   )
!       ( segid="sbm1" and resid 41   and name N   )  -0.06500  0.2  0.2
!back in 980210, ave of 41d and 41e, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 41   and name C   )
       ( segid="sbm1" and resid 42   and name N   )  -0.14000  0.2  0.2
!back in 980210, ave of 42d (0.03) and 42e(-0.30)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 43   and name C   )
!       ( segid="sbm1" and resid 44   and name N   )  -0.1000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 49   and name C   )
!       ( segid="sbm1" and resid 50   and name N   )  -1.8000  0.2  0.2
!back in 980210, out 980311 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 50   and name C   )
!       ( segid="sbm1" and resid 51   and name N   )  0.6100  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 58   and name C   )
!       ( segid="sbm1" and resid 59   and name N   )  -1.8200  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 65   and name C   )
!       ( segid="sbm1" and resid 66   and name N   )  -1.4200  0.2  0.2
!own peaks ovlp in LC, out 980311

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 76   and name C   )
       ( segid="sbm1" and resid 77   and name N   )  0.3600  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 78   and name C   )
       ( segid="sbm1" and resid 79   and name N   )  0.7900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 79   and name C   )
       ( segid="sbm1" and resid 80   and name N   )  -0.5700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 89   and name C   )
!       ( segid="sbm1" and resid 90   and name N   )  0.12000  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 90   and name C   )
!       ( segid="sbm1" and resid 91   and name N   )  0.1600  0.2  0.2



!SECOND SUBUNIT


!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 0    and name C   )
!       ( segid="sbm2" and resid 1    and name N   )  1.7500  0.2  0.2
!1a 2.13, 1b 1.37, ave = 1.75

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 3    and name C   )
       ( segid="sbm2" and resid 4    and name N   )  -0.2500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 4    and name C   )
       ( segid="sbm2" and resid 5    and name N   )  1.2100  0.2  0.2
!ave of 3 multiples is 1.21 +/- 0.56 ,  5c ovlps 77
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 5    and name C   )
!       ( segid="sbm2" and resid 6    and name N   )  -0.1500  0.2  0.2
!ave of -0.42(6a) and 0.12(6b), out 980311

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 8    and name C   )
       ( segid="sbm2" and resid 9    and name N   )  -2.2800  0.2  0.2
!back in 980210,  ovlps 79

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 9    and name C   )
       ( segid="sbm2" and resid 10   and name N   )  0.8700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 11   and name C   )
!       ( segid="sbm2" and resid 12   and name N   )  2.7000  0.2  0.2
!very wk pk

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 12   and name C   )
       ( segid="sbm2" and resid 13   and name N   )  -1.0700  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 13   and name C   )
       ( segid="sbm2" and resid 14   and name N   )  0.2700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 14   and name C   )
!       ( segid="sbm2" and resid 15   and name N   )  -0.7500  0.2  0.2
!very poor pk shape and weak

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 22   and name C   )
!       ( segid="sbm2" and resid 23   and name N   )  -0.2700  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 24   and name C   )
!       ( segid="sbm2" and resid 25   and name N   )  1.7400  0.2  0.2
!ovlps 51 in LC

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 26   and name C   )
!       ( segid="sbm2" and resid 27   and name N   )  -1.6400  0.2  0.2
!back in 980210, ovlps 54 some in LC

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 27   and name C   )
       ( segid="sbm2" and resid 28   and name N   )  -1.0100  0.2  0.2
!peaks in LC ovlp slightly

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 29   and name C   )
       ( segid="sbm2" and resid 30   and name N  )  -1.8400  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 32   and name C   )
       ( segid="sbm2" and resid 33   and name N   )  -0.5200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 35   and name C   )
       ( segid="sbm2" and resid 36   and name N   )  0.9100  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 38   and name C   )
!       ( segid="sbm2" and resid 39   and name N   )  -0.2900  0.2  0.2
!back in 980210, out 980311 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 40   and name C   )
!       ( segid="sbm2" and resid 41   and name N   )  -0.06500  0.2  0.2
!back in 980210, ave of 41d and 41e, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 41   and name C   )
       ( segid="sbm2" and resid 42   and name N   )  -0.14000  0.2  0.2
!back in 980210, ave of 42d (0.03) and 42e(-0.30)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 43   and name C   )
!       ( segid="sbm2" and resid 44   and name N   )  -0.1000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 49   and name C   )
!       ( segid="sbm2" and resid 50   and name N   )  -1.8000  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 50   and name C   )
!       ( segid="sbm2" and resid 51   and name N   )  0.6100  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 58   and name C   )
!       ( segid="sbm2" and resid 59   and name N   )  -1.8200  0.2  0.2
!back in 980210, out 980311 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 65   and name C   )
!       ( segid="sbm2" and resid 66   and name N   )  -1.4200  0.2  0.2
!own peaks ovlp in LC, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 76   and name C   )
       ( segid="sbm2" and resid 77   and name N   )  0.3600  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 78   and name C   )
       ( segid="sbm2" and resid 79   and name N   )  0.7900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 79   and name C   )
       ( segid="sbm2" and resid 80   and name N   )  -0.5700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 89   and name C   )
!       ( segid="sbm2" and resid 90   and name N   )  0.12000  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 90   and name C   )
!       ( segid="sbm2" and resid 91   and name N   )  0.1600  0.2  0.2

!this is a test file






  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    MET   0          1H        MET   0  -9.958   6.670  11.225
    2   2H    MET   0          2H        MET   0 -10.979   7.973  11.590
    3   3H    MET   0          3H        MET   0  -9.296   8.200  11.552
    4    HA   MET   0           HA       MET   0  -9.023   7.505  13.632
    5   1HB   MET   0          1HB       MET   0 -10.961   8.975  13.919
    6   2HB   MET   0          2HB       MET   0 -12.053   7.635  13.570
    7   1HG   MET   0          1HG       MET   0 -11.454   6.489  15.570
    8   2HG   MET   0          2HG       MET   0 -10.049   7.524  15.830
    9   1HE   MET   0          1HE       MET   0 -11.488   7.011  18.100
   10   2HE   MET   0          2HE       MET   0 -10.558   8.495  18.282
   11   3HE   MET   0          3HE       MET   0 -12.235   8.442  18.823
   12    H    SER   1           H        SER   1 -10.773   5.446  11.550
   13    HA   SER   1           HA       SER   1 -11.396   3.291  13.321
   14   1HB   SER   1          1HB       SER   1 -11.807   2.030  11.393
   15   2HB   SER   1          2HB       SER   1 -12.000   3.672  10.785
   16    HG   SER   1           HG       SER   1 -10.578   2.197   9.562
   17    H    GLU   2           H        GLU   2 -10.187   1.131  13.250
   18    HA   GLU   2           HA       GLU   2  -7.579   1.414  14.287
   19   1HB   GLU   2          1HB       GLU   2  -8.946  -0.938  12.960
   20   2HB   GLU   2          2HB       GLU   2  -7.349  -1.058  13.697
   21   1HG   GLU   2          1HG       GLU   2  -9.110  -1.736  15.289
   22   2HG   GLU   2          2HG       GLU   2  -8.277  -0.285  15.847
   23    H    LEU   3           H        LEU   3  -8.660   0.973  10.954
   24    HA   LEU   3           HA       LEU   3  -6.108   0.406   9.819
   25   1HB   LEU   3          1HB       LEU   3  -8.600   0.433   8.811
   26   2HB   LEU   3          2HB       LEU   3  -8.090   2.018   8.240
   27    HG   LEU   3           HG       LEU   3  -6.663  -0.612   7.725
   28   1HD1  LEU   3          1HD1      LEU   3  -8.836  -0.075   6.470
   29   2HD1  LEU   3          2HD1      LEU   3  -7.950   1.255   5.726
   30   3HD1  LEU   3          3HD1      LEU   3  -7.418  -0.407   5.476
   31   1HD2  LEU   3          1HD2      LEU   3  -5.986   2.264   7.076
   32   2HD2  LEU   3          2HD2      LEU   3  -4.966   1.046   7.842
   33   3HD2  LEU   3          3HD2      LEU   3  -5.339   0.927   6.124
   34    H    GLU   4           H        GLU   4  -7.812   3.550  10.211
   35    HA   GLU   4           HA       GLU   4  -5.881   5.197   9.016
   36   1HB   GLU   4          1HB       GLU   4  -7.756   5.626  11.346
   37   2HB   GLU   4          2HB       GLU   4  -6.646   6.901  10.842
   38   1HG   GLU   4          1HG       GLU   4  -8.854   7.136   9.744
   39   2HG   GLU   4          2HG       GLU   4  -7.575   6.835   8.567
   40    H    LYS   5           H        LYS   5  -6.025   4.035  12.372
   41    HA   LYS   5           HA       LYS   5  -3.781   5.262  13.491
   42   1HB   LYS   5          1HB       LYS   5  -4.552   2.358  13.850
   43   2HB   LYS   5          2HB       LYS   5  -3.645   3.361  14.982
   44   1HG   LYS   5          1HG       LYS   5  -5.669   4.926  14.999
   45   2HG   LYS   5          2HG       LYS   5  -6.546   3.635  14.177
   46   1HD   LYS   5          1HD       LYS   5  -5.802   2.097  16.070
   47   2HD   LYS   5          2HD       LYS   5  -5.273   3.550  16.920
   48   1HE   LYS   5          1HE       LYS   5  -7.540   4.472  16.814
   49   2HE   LYS   5          2HE       LYS   5  -8.086   3.072  15.890
   50   1HZ   LYS   5          1HZ       LYS   5  -7.121   1.779  17.908
   51   2HZ   LYS   5          2HZ       LYS   5  -7.334   3.251  18.723
   52   3HZ   LYS   5          3HZ       LYS   5  -8.666   2.478  18.008
   53    H    ALA   6           H        ALA   6  -3.936   2.336  11.489
   54    HA   ALA   6           HA       ALA   6  -1.045   1.920  11.495
   55   1HB   ALA   6          1HB       ALA   6  -3.444   0.615  10.261
   56   2HB   ALA   6          2HB       ALA   6  -1.877   0.304   9.520
   57   3HB   ALA   6          3HB       ALA   6  -2.151  -0.109  11.213
   58    H    MET   7           H        MET   7  -3.356   3.529   9.355
   59    HA   MET   7           HA       MET   7  -1.634   3.701   7.076
   60   1HB   MET   7          1HB       MET   7  -4.155   4.388   7.368
   61   2HB   MET   7          2HB       MET   7  -3.497   5.947   7.855
   62   1HG   MET   7          1HG       MET   7  -3.785   6.207   5.536
   63   2HG   MET   7          2HG       MET   7  -2.082   5.763   5.662
   64   1HE   MET   7          1HE       MET   7  -2.501   5.323   3.022
   65   2HE   MET   7          2HE       MET   7  -1.237   4.426   3.859
   66   3HE   MET   7          3HE       MET   7  -2.272   3.599   2.697
   67    H    VAL   8           H        VAL   8  -2.101   5.892   9.850
   68    HA   VAL   8           HA       VAL   8  -0.075   7.780   9.083
   69    HB   VAL   8           HB       VAL   8  -0.976   7.105  11.897
   70   1HG1  VAL   8          1HG1      VAL   8   0.128   9.616  10.599
   71   2HG1  VAL   8          2HG1      VAL   8  -0.456   9.516  12.260
   72   3HG1  VAL   8          3HG1      VAL   8   0.964   8.593  11.767
   73   1HG2  VAL   8          1HG2      VAL   8  -2.921   7.489  10.413
   74   2HG2  VAL   8          2HG2      VAL   8  -2.717   8.821  11.549
   75   3HG2  VAL   8          3HG2      VAL   8  -2.205   9.006   9.871
   76    H    ALA   9           H        ALA   9  -0.013   4.764  10.943
   77    HA   ALA   9           HA       ALA   9   2.609   4.959  12.007
   78   1HB   ALA   9          1HB       ALA   9   0.940   3.157  12.542
   79   2HB   ALA   9          2HB       ALA   9   1.271   2.447  10.962
   80   3HB   ALA   9          3HB       ALA   9   2.549   2.537  12.174
   81    H    LEU  10           H        LEU  10   1.493   3.630   8.883
   82    HA   LEU  10           HA       LEU  10   3.905   2.739   7.831
   83   1HB   LEU  10          1HB       LEU  10   1.447   3.958   6.647
   84   2HB   LEU  10          2HB       LEU  10   2.855   3.889   5.592
   85    HG   LEU  10           HG       LEU  10   3.043   1.425   6.149
   86   1HD1  LEU  10          1HD1      LEU  10   1.642   1.660   8.264
   87   2HD1  LEU  10          2HD1      LEU  10   0.231   1.780   7.213
   88   3HD1  LEU  10          3HD1      LEU  10   1.205   0.311   7.216
   89   1HD2  LEU  10          1HD2      LEU  10   1.957   2.312   4.077
   90   2HD2  LEU  10          2HD2      LEU  10   1.269   0.779   4.611
   91   3HD2  LEU  10          3HD2      LEU  10   0.408   2.287   4.919
   92    H    ILE  11           H        ILE  11   2.629   6.081   7.760
   93    HA   ILE  11           HA       ILE  11   4.912   7.249   6.486
   94    HB   ILE  11           HB       ILE  11   2.925   8.489   8.421
   95   1HG1  ILE  11          1HG1      ILE  11   2.996   8.623   5.394
   96   2HG1  ILE  11          2HG1      ILE  11   2.032   7.440   6.279
   97   1HG2  ILE  11          1HG2      ILE  11   4.947   9.704   6.518
   98   2HG2  ILE  11          2HG2      ILE  11   3.634  10.617   7.263
   99   3HG2  ILE  11          3HG2      ILE  11   4.887   9.892   8.271
  100   1HD1  ILE  11          1HD1      ILE  11   1.824  10.444   6.638
  101   2HD1  ILE  11          2HD1      ILE  11   0.719   9.471   5.667
  102   3HD1  ILE  11          3HD1      ILE  11   0.810   9.225   7.411
  103    H    ASP  12           H        ASP  12   3.981   6.817   9.878
  104    HA   ASP  12           HA       ASP  12   6.026   8.108  11.252
  105   1HB   ASP  12          1HB       ASP  12   4.038   6.792  12.165
  106   2HB   ASP  12          2HB       ASP  12   5.057   5.361  12.030
  107    H    VAL  13           H        VAL  13   6.049   4.720  10.046
  108    HA   VAL  13           HA       VAL  13   8.861   4.395  10.780
  109    HB   VAL  13           HB       VAL  13   6.988   2.640   9.154
  110   1HG1  VAL  13          1HG1      VAL  13   9.809   2.202  10.175
  111   2HG1  VAL  13          2HG1      VAL  13   8.748   0.877   9.697
  112   3HG1  VAL  13          3HG1      VAL  13   9.236   2.087   8.510
  113   1HG2  VAL  13          1HG2      VAL  13   7.871   2.679  12.051
  114   2HG2  VAL  13          2HG2      VAL  13   6.227   2.737  11.416
  115   3HG2  VAL  13          3HG2      VAL  13   7.163   1.247  11.303
  116    H    PHE  14           H        PHE  14   7.188   5.109   7.716
  117    HA   PHE  14           HA       PHE  14   9.518   4.648   6.128
  118   1HB   PHE  14          1HB       PHE  14   7.266   4.976   5.127
  119   2HB   PHE  14          2HB       PHE  14   7.315   6.673   5.609
  120    HD1  PHE  14           HD1      PHE  14   8.956   8.231   4.586
  121    HD2  PHE  14           HD2      PHE  14   8.592   4.156   3.275
  122    HE1  PHE  14           HE1      PHE  14  10.243   8.776   2.533
  123    HE2  PHE  14           HE2      PHE  14   9.877   4.701   1.224
  124    HZ   PHE  14           HZ       PHE  14  10.702   7.010   0.853
  125    H    HIS  15           H        HIS  15   8.406   7.370   8.041
  126    HA   HIS  15           HA       HIS  15  10.458   9.210   7.103
  127   1HB   HIS  15          1HB       HIS  15   8.301  10.017   7.991
  128   2HB   HIS  15          2HB       HIS  15   8.687   9.318   9.563
  129    HD1  HIS  15           HD1      HIS  15   9.113  12.350   7.581
  130    HD2  HIS  15           HD2      HIS  15  11.140  10.539  10.742
  131    HE1  HIS  15           HE1      HIS  15  10.605  14.131   8.589
  132    H    GLN  16           H        GLN  16  10.104   6.952   9.786
  133    HA   GLN  16           HA       GLN  16  12.170   7.847  11.468
  134   1HB   GLN  16          1HB       GLN  16  10.521   5.906  11.836
  135   2HB   GLN  16          2HB       GLN  16  11.655   4.917  10.918
  136   1HG   GLN  16          1HG       GLN  16  12.452   6.528  13.360
  137   2HG   GLN  16          2HG       GLN  16  11.979   4.831  13.426
  138   1HE2  GLN  16          2HE2      GLN  16  13.249   3.485  11.564
  139   2HE2  GLN  16          1HE2      GLN  16  14.919   3.783  11.516
  140    H    TYR  17           H        TYR  17  12.422   5.673   8.639
  141    HA   TYR  17           HA       TYR  17  15.281   5.346   8.927
  142   1HB   TYR  17          1HB       TYR  17  13.322   4.838   6.682
  143   2HB   TYR  17          2HB       TYR  17  15.056   4.620   6.445
  144    HD1  TYR  17           HD1      TYR  17  12.336   3.705   8.869
  145    HD2  TYR  17           HD2      TYR  17  16.001   2.534   6.953
  146    HE1  TYR  17           HE1      TYR  17  12.197   1.481   9.958
  147    HE2  TYR  17           HE2      TYR  17  15.861   0.313   8.044
  148    HH   TYR  17           HH       TYR  17  13.272  -0.997   9.221
  149    H    SER  18           H        SER  18  13.227   7.445   6.907
  150    HA   SER  18           HA       SER  18  15.652   8.916   5.992
  151   1HB   SER  18          1HB       SER  18  12.764   9.256   5.144
  152   2HB   SER  18          2HB       SER  18  14.182   9.950   4.362
  153    HG   SER  18           HG       SER  18  13.076   7.627   3.884
  154    H    GLY  19           H        GLY  19  15.547   9.544   8.552
  155   1HA   GLY  19          1HA       GLY  19  14.034  12.133   8.746
  156   2HA   GLY  19          2HA       GLY  19  14.386  11.105  10.139
  157    H    ARG  20           H        ARG  20  17.025  10.598   8.470
  158    HA   ARG  20           HA       ARG  20  18.752  12.398   9.983
  159   1HB   ARG  20          1HB       ARG  20  19.519  10.981   7.432
  160   2HB   ARG  20          2HB       ARG  20  20.527  11.359   8.831
  161   1HG   ARG  20          1HG       ARG  20  19.156   9.763  10.187
  162   2HG   ARG  20          2HG       ARG  20  18.290   9.316   8.716
  163   1HD   ARG  20          1HD       ARG  20  21.280   9.047   9.155
  164   2HD   ARG  20          2HD       ARG  20  20.116   7.723   9.169
  165    HE   ARG  20           HE       ARG  20  21.125   9.107   6.786
  166   1HH1  ARG  20          1HH2      ARG  20  20.802   6.180   6.823
  167   2HH1  ARG  20          2HH2      ARG  20  19.332   5.936   5.940
  168   1HH2  ARG  20          1HH1      ARG  20  18.295   9.232   6.240
  169   2HH2  ARG  20          2HH1      ARG  20  17.912   7.664   5.610
  170    H    GLU  21           H        GLU  21  17.298  12.597   6.745
  171    HA   GLU  21           HA       GLU  21  18.147  15.444   6.770
  172   1HB   GLU  21          1HB       GLU  21  18.632  13.744   4.312
  173   2HB   GLU  21          2HB       GLU  21  19.183  15.391   4.616
  174   1HG   GLU  21          1HG       GLU  21  20.576  14.520   6.509
  175   2HG   GLU  21          2HG       GLU  21  20.109  12.882   6.045
  176    H    GLY  22           H        GLY  22  16.375  12.915   4.955
  177   1HA   GLY  22          1HA       GLY  22  14.375  13.093   3.727
  178   2HA   GLY  22          2HA       GLY  22  13.880  14.190   5.007
  179    H    ASP  23           H        ASP  23  16.695  15.299   3.482
  180    HA   ASP  23           HA       ASP  23  15.631  17.731   2.598
  181   1HB   ASP  23          1HB       ASP  23  17.943  16.125   1.472
  182   2HB   ASP  23          2HB       ASP  23  17.580  17.776   0.970
  183    H    LYS  24           H        LYS  24  16.278  14.880   0.523
  184    HA   LYS  24           HA       LYS  24  14.433  15.975  -1.520
  185   1HB   LYS  24          1HB       LYS  24  16.135  13.457  -1.485
  186   2HB   LYS  24          2HB       LYS  24  15.170  14.004  -2.856
  187   1HG   LYS  24          1HG       LYS  24  16.466  16.191  -2.747
  188   2HG   LYS  24          2HG       LYS  24  17.548  15.394  -1.605
  189   1HD   LYS  24          1HD       LYS  24  17.988  13.622  -3.293
  190   2HD   LYS  24          2HD       LYS  24  16.965  14.488  -4.440
  191   1HE   LYS  24          1HE       LYS  24  18.464  16.487  -4.168
  192   2HE   LYS  24          2HE       LYS  24  19.535  15.490  -3.184
  193   1HZ   LYS  24          1HZ       LYS  24  19.279  13.920  -5.283
  194   2HZ   LYS  24          2HZ       LYS  24  19.033  15.410  -6.055
  195   3HZ   LYS  24          3HZ       LYS  24  20.471  15.128  -5.194
  196    H    HIS  25           H        HIS  25  13.077  13.963  -2.516
  197    HA   HIS  25           HA       HIS  25  11.755  12.479  -0.269
  198   1HB   HIS  25          1HB       HIS  25  10.307  13.740  -2.621
  199   2HB   HIS  25          2HB       HIS  25   9.579  12.947  -1.224
  200    HD1  HIS  25           HD1      HIS  25   9.595  14.241   1.038
  201    HD2  HIS  25           HD2      HIS  25  11.214  16.393  -2.145
  202    HE1  HIS  25           HE1      HIS  25   9.806  16.638   1.828
  203    H    LYS  26           H        LYS  26  13.768  11.426  -1.814
  204    HA   LYS  26           HA       LYS  26  12.309   9.492  -3.563
  205   1HB   LYS  26          1HB       LYS  26  14.955  10.862  -4.093
  206   2HB   LYS  26          2HB       LYS  26  14.378   9.466  -5.001
  207   1HG   LYS  26          1HG       LYS  26  12.283  10.785  -5.522
  208   2HG   LYS  26          2HG       LYS  26  13.074  12.192  -4.810
  209   1HD   LYS  26          1HD       LYS  26  14.914  12.000  -6.429
  210   2HD   LYS  26          2HD       LYS  26  14.159  10.568  -7.130
  211   1HE   LYS  26          1HE       LYS  26  12.295  11.823  -7.934
  212   2HE   LYS  26          2HE       LYS  26  12.734  13.229  -6.965
  213   1HZ   LYS  26          1HZ       LYS  26  14.957  12.746  -8.451
  214   2HZ   LYS  26          2HZ       LYS  26  13.697  12.416  -9.538
  215   3HZ   LYS  26          3HZ       LYS  26  13.785  13.932  -8.777
  216    H    LEU  27           H        LEU  27  13.181   7.338  -3.500
  217    HA   LEU  27           HA       LEU  27  15.273   6.850  -1.398
  218   1HB   LEU  27          1HB       LEU  27  12.858   6.192  -0.801
  219   2HB   LEU  27          2HB       LEU  27  12.995   4.975  -2.066
  220    HG   LEU  27           HG       LEU  27  15.055   4.098  -0.903
  221   1HD1  LEU  27          1HD1      LEU  27  14.294   6.289   1.013
  222   2HD1  LEU  27          2HD1      LEU  27  14.963   4.797   1.672
  223   3HD1  LEU  27          3HD1      LEU  27  15.894   5.740   0.517
  224   1HD2  LEU  27          1HD2      LEU  27  12.724   3.156  -0.636
  225   2HD2  LEU  27          2HD2      LEU  27  13.792   2.843   0.732
  226   3HD2  LEU  27          3HD2      LEU  27  12.572   4.112   0.838
  227    H    LYS  28           H        LYS  28  16.903   5.398  -2.004
  228    HA   LYS  28           HA       LYS  28  16.959   4.720  -4.868
  229   1HB   LYS  28          1HB       LYS  28  18.948   5.661  -3.547
  230   2HB   LYS  28          2HB       LYS  28  19.094   4.058  -2.826
  231   1HG   LYS  28          1HG       LYS  28  19.294   3.067  -5.086
  232   2HG   LYS  28          2HG       LYS  28  19.186   4.680  -5.793
  233   1HD   LYS  28          1HD       LYS  28  21.209   5.339  -4.471
  234   2HD   LYS  28          2HD       LYS  28  21.351   3.667  -3.928
  235   1HE   LYS  28          1HE       LYS  28  21.510   2.936  -6.299
  236   2HE   LYS  28          2HE       LYS  28  21.450   4.625  -6.804
  237   1HZ   LYS  28          1HZ       LYS  28  23.445   5.035  -5.480
  238   2HZ   LYS  28          2HZ       LYS  28  23.517   3.388  -5.066
  239   3HZ   LYS  28          3HZ       LYS  28  23.722   3.865  -6.681
  240    H    LYS  29           H        LYS  29  17.331   2.494  -5.616
  241    HA   LYS  29           HA       LYS  29  15.725   0.531  -4.319
  242   1HB   LYS  29          1HB       LYS  29  16.572  -0.990  -6.004
  243   2HB   LYS  29          2HB       LYS  29  16.359   0.590  -6.759
  244   1HG   LYS  29          1HG       LYS  29  18.841   1.007  -6.143
  245   2HG   LYS  29          2HG       LYS  29  18.929  -0.736  -5.883
  246   1HD   LYS  29          1HD       LYS  29  17.888  -0.936  -8.250
  247   2HD   LYS  29          2HD       LYS  29  18.349   0.757  -8.439
  248   1HE   LYS  29          1HE       LYS  29  20.688   0.193  -7.926
  249   2HE   LYS  29          2HE       LYS  29  20.239  -1.499  -7.706
  250   1HZ   LYS  29          1HZ       LYS  29  19.210  -0.960 -10.123
  251   2HZ   LYS  29          2HZ       LYS  29  20.601   0.016 -10.139
  252   3HZ   LYS  29          3HZ       LYS  29  20.735  -1.656  -9.868
  253    H    SER  30           H        SER  30  19.252   1.003  -4.381
  254    HA   SER  30           HA       SER  30  20.021  -1.343  -3.026
  255   1HB   SER  30          1HB       SER  30  21.580   0.321  -4.067
  256   2HB   SER  30          2HB       SER  30  21.284   1.392  -2.700
  257    HG   SER  30           HG       SER  30  22.699  -1.004  -2.851
  258    H    GLU  31           H        GLU  31  18.888   1.749  -1.685
  259    HA   GLU  31           HA       GLU  31  19.273   0.723   1.038
  260   1HB   GLU  31          1HB       GLU  31  18.179   3.317  -0.076
  261   2HB   GLU  31          2HB       GLU  31  17.974   2.923   1.631
  262   1HG   GLU  31          1HG       GLU  31  20.017   4.275   1.245
  263   2HG   GLU  31          2HG       GLU  31  20.405   2.678   1.887
  264    H    LEU  32           H        LEU  32  16.673   1.167  -1.279
  265    HA   LEU  32           HA       LEU  32  14.468   0.611   0.464
  266   1HB   LEU  32          1HB       LEU  32  14.479   1.399  -2.035
  267   2HB   LEU  32          2HB       LEU  32  14.605  -0.313  -2.419
  268    HG   LEU  32           HG       LEU  32  12.431   0.843  -0.645
  269   1HD1  LEU  32          1HD1      LEU  32  12.455   0.295  -3.625
  270   2HD1  LEU  32          2HD1      LEU  32  10.983   0.558  -2.692
  271   3HD1  LEU  32          3HD1      LEU  32  12.181   1.844  -2.828
  272   1HD2  LEU  32          1HD2      LEU  32  13.005  -1.864  -1.852
  273   2HD2  LEU  32          2HD2      LEU  32  12.474  -1.460  -0.222
  274   3HD2  LEU  32          3HD2      LEU  32  11.335  -1.383  -1.558
  275    H    LYS  33           H        LYS  33  16.501  -1.588  -1.524
  276    HA   LYS  33           HA       LYS  33  15.220  -3.972  -0.832
  277   1HB   LYS  33          1HB       LYS  33  17.303  -3.522  -2.363
  278   2HB   LYS  33          2HB       LYS  33  18.238  -3.824  -0.900
  279   1HG   LYS  33          1HG       LYS  33  16.179  -5.726  -2.066
  280   2HG   LYS  33          2HG       LYS  33  17.924  -5.881  -2.270
  281   1HD   LYS  33          1HD       LYS  33  17.985  -5.794   0.351
  282   2HD   LYS  33          2HD       LYS  33  16.277  -6.213   0.231
  283   1HE   LYS  33          1HE       LYS  33  17.048  -8.118  -1.337
  284   2HE   LYS  33          2HE       LYS  33  18.663  -7.805  -0.701
  285   1HZ   LYS  33          1HZ       LYS  33  16.294  -8.335   1.003
  286   2HZ   LYS  33          2HZ       LYS  33  17.394  -9.535   0.519
  287   3HZ   LYS  33          3HZ       LYS  33  17.914  -8.246   1.497
  288    H    GLU  34           H        GLU  34  18.003  -2.488   0.855
  289    HA   GLU  34           HA       GLU  34  18.184  -4.222   3.029
  290   1HB   GLU  34          1HB       GLU  34  19.647  -2.192   2.593
  291   2HB   GLU  34          2HB       GLU  34  18.373  -1.205   3.307
  292   1HG   GLU  34          1HG       GLU  34  19.576  -3.563   4.771
  293   2HG   GLU  34          2HG       GLU  34  20.269  -1.945   4.876
  294    H    LEU  35           H        LEU  35  15.772  -1.664   2.530
  295    HA   LEU  35           HA       LEU  35  14.597  -1.882   5.171
  296   1HB   LEU  35          1HB       LEU  35  13.963  -0.536   2.625
  297   2HB   LEU  35          2HB       LEU  35  12.513  -1.126   3.429
  298    HG   LEU  35           HG       LEU  35  14.604   0.444   4.949
  299   1HD1  LEU  35          1HD1      LEU  35  12.359   1.483   3.208
  300   2HD1  LEU  35          2HD1      LEU  35  13.051   2.433   4.523
  301   3HD1  LEU  35          3HD1      LEU  35  14.063   1.936   3.166
  302   1HD2  LEU  35          1HD2      LEU  35  12.693  -0.873   6.059
  303   2HD2  LEU  35          2HD2      LEU  35  12.826   0.830   6.495
  304   3HD2  LEU  35          3HD2      LEU  35  11.604   0.309   5.335
  305    H    ILE  36           H        ILE  36  14.061  -3.633   2.117
  306    HA   ILE  36           HA       ILE  36  11.782  -5.150   2.989
  307    HB   ILE  36           HB       ILE  36  13.970  -6.017   1.086
  308   1HG1  ILE  36          1HG1      ILE  36  11.548  -4.238   0.666
  309   2HG1  ILE  36          2HG1      ILE  36  13.238  -3.807   0.414
  310   1HG2  ILE  36          1HG2      ILE  36  12.181  -7.672   1.868
  311   2HG2  ILE  36          2HG2      ILE  36  11.007  -6.640   1.053
  312   3HG2  ILE  36          3HG2      ILE  36  12.285  -7.423   0.126
  313   1HD1  ILE  36          1HD1      ILE  36  13.287  -5.743  -1.294
  314   2HD1  ILE  36          2HD1      ILE  36  11.526  -5.688  -1.210
  315   3HD1  ILE  36          3HD1      ILE  36  12.427  -4.276  -1.761
  316    H    ASN  37           H        ASN  37  15.274  -5.568   3.374
  317    HA   ASN  37           HA       ASN  37  15.203  -8.256   4.347
  318   1HB   ASN  37          1HB       ASN  37  17.244  -7.117   3.512
  319   2HB   ASN  37          2HB       ASN  37  17.239  -6.099   4.952
  320   1HD2  ASN  37          2HD2      ASN  37  17.967  -9.313   3.742
  321   2HD2  ASN  37          1HD2      ASN  37  18.589  -9.927   5.197
  322    H    ASN  38           H        ASN  38  14.583  -5.196   5.941
  323    HA   ASN  38           HA       ASN  38  14.442  -6.626   8.586
  324   1HB   ASN  38          1HB       ASN  38  16.152  -4.725   8.264
  325   2HB   ASN  38          2HB       ASN  38  14.761  -3.643   8.229
  326   1HD2  ASN  38          2HD2      ASN  38  16.753  -3.588  10.336
  327   2HD2  ASN  38          1HD2      ASN  38  15.988  -4.045  11.781
  328    H    GLU  39           H        GLU  39  12.461  -5.580   6.187
  329    HA   GLU  39           HA       GLU  39  10.309  -4.768   8.129
  330   1HB   GLU  39          1HB       GLU  39  11.207  -2.985   6.492
  331   2HB   GLU  39          2HB       GLU  39  10.396  -3.915   5.234
  332   1HG   GLU  39          1HG       GLU  39   8.815  -2.270   5.933
  333   2HG   GLU  39          2HG       GLU  39   8.294  -3.777   6.690
  334    H    LEU  40           H        LEU  40  11.182  -6.741   5.351
  335    HA   LEU  40           HA       LEU  40   8.442  -7.983   5.428
  336   1HB   LEU  40          1HB       LEU  40  10.286  -7.282   3.185
  337   2HB   LEU  40          2HB       LEU  40   9.410  -8.797   3.020
  338    HG   LEU  40           HG       LEU  40   8.226  -6.851   1.993
  339   1HD1  LEU  40          1HD1      LEU  40   7.101  -8.931   3.265
  340   2HD1  LEU  40          2HD1      LEU  40   6.470  -7.639   4.289
  341   3HD1  LEU  40          3HD1      LEU  40   6.139  -7.637   2.560
  342   1HD2  LEU  40          1HD2      LEU  40   9.065  -5.290   3.900
  343   2HD2  LEU  40          2HD2      LEU  40   7.446  -5.027   3.256
  344   3HD2  LEU  40          3HD2      LEU  40   7.656  -5.872   4.787
  345    H    SER  41           H        SER  41  11.260  -8.485   6.764
  346    HA   SER  41           HA       SER  41  12.020 -11.116   5.827
  347   1HB   SER  41          1HB       SER  41  13.255 -11.155   8.088
  348   2HB   SER  41          2HB       SER  41  13.718  -9.901   6.943
  349    HG   SER  41           HG       SER  41  11.641  -9.066   8.416
  350    H    HIS  42           H        HIS  42   9.665  -9.936   8.133
  351    HA   HIS  42           HA       HIS  42   9.370 -12.450   9.550
  352   1HB   HIS  42          1HB       HIS  42   7.500 -10.075   9.315
  353   2HB   HIS  42          2HB       HIS  42   7.302 -11.411  10.449
  354    HD1  HIS  42           HD1      HIS  42   9.111  -8.235   9.958
  355    HD2  HIS  42           HD2      HIS  42   9.461 -11.574  12.429
  356    HE1  HIS  42           HE1      HIS  42  10.674  -7.574  11.837
  357    H    PHE  43           H        PHE  43   7.405 -10.819   7.036
  358    HA   PHE  43           HA       PHE  43   5.539 -12.982   6.773
  359   1HB   PHE  43          1HB       PHE  43   6.316 -10.721   4.919
  360   2HB   PHE  43          2HB       PHE  43   5.045 -11.880   4.529
  361    HD1  PHE  43           HD1      PHE  43   3.164 -12.219   6.278
  362    HD2  PHE  43           HD2      PHE  43   5.835  -8.853   6.282
  363    HE1  PHE  43           HE1      PHE  43   1.567 -10.953   7.687
  364    HE2  PHE  43           HE2      PHE  43   4.235  -7.588   7.694
  365    HZ   PHE  43           HZ       PHE  43   2.101  -8.640   8.396
  366    H    LEU  44           H        LEU  44   8.762 -12.552   5.619
  367    HA   LEU  44           HA       LEU  44   8.838 -13.995   3.248
  368   1HB   LEU  44          1HB       LEU  44  10.844 -12.983   4.184
  369   2HB   LEU  44          2HB       LEU  44  10.803 -14.090   5.553
  370    HG   LEU  44           HG       LEU  44  11.235 -15.994   4.097
  371   1HD1  LEU  44          1HD1      LEU  44  10.824 -13.947   1.916
  372   2HD1  LEU  44          2HD1      LEU  44  11.797 -15.387   1.617
  373   3HD1  LEU  44          3HD1      LEU  44  10.105 -15.549   2.077
  374   1HD2  LEU  44          1HD2      LEU  44  13.168 -14.657   4.880
  375   2HD2  LEU  44          2HD2      LEU  44  13.482 -15.386   3.305
  376   3HD2  LEU  44          3HD2      LEU  44  13.070 -13.675   3.419
  377    H    GLU  45           H        GLU  45   8.274 -15.232   6.483
  378    HA   GLU  45           HA       GLU  45   8.736 -18.006   5.775
  379   1HB   GLU  45          1HB       GLU  45   8.841 -17.117   8.116
  380   2HB   GLU  45          2HB       GLU  45   7.092 -16.896   8.064
  381   1HG   GLU  45          1HG       GLU  45   6.713 -19.250   7.803
  382   2HG   GLU  45          2HG       GLU  45   8.426 -19.556   7.514
  383    H    GLU  46           H        GLU  46   5.880 -15.912   5.933
  384    HA   GLU  46           HA       GLU  46   4.119 -18.156   5.154
  385   1HB   GLU  46          1HB       GLU  46   3.498 -15.223   5.601
  386   2HB   GLU  46          2HB       GLU  46   2.309 -16.506   5.372
  387   1HG   GLU  46          1HG       GLU  46   3.318 -17.669   7.382
  388   2HG   GLU  46          2HG       GLU  46   4.266 -16.208   7.663
  389    H    ILE  47           H        ILE  47   5.823 -17.948   3.099
  390    HA   ILE  47           HA       ILE  47   4.214 -16.579   0.968
  391    HB   ILE  47           HB       ILE  47   7.229 -16.641   1.287
  392   1HG1  ILE  47          1HG1      ILE  47   5.218 -14.404   0.846
  393   2HG1  ILE  47          2HG1      ILE  47   5.949 -14.816   2.395
  394   1HG2  ILE  47          1HG2      ILE  47   5.528 -16.051  -1.155
  395   2HG2  ILE  47          2HG2      ILE  47   7.193 -15.498  -1.003
  396   3HG2  ILE  47          3HG2      ILE  47   6.840 -17.220  -1.020
  397   1HD1  ILE  47          1HD1      ILE  47   8.215 -14.490   1.056
  398   2HD1  ILE  47          2HD1      ILE  47   7.192 -13.522  -0.005
  399   3HD1  ILE  47          3HD1      ILE  47   7.346 -13.094   1.696
  400    H    LYS  48           H        LYS  48   4.526 -17.642  -1.188
  401    HA   LYS  48           HA       LYS  48   5.467 -20.468  -1.037
  402   1HB   LYS  48          1HB       LYS  48   3.065 -20.540  -0.508
  403   2HB   LYS  48          2HB       LYS  48   2.708 -19.619  -1.970
  404   1HG   LYS  48          1HG       LYS  48   3.473 -21.390  -3.386
  405   2HG   LYS  48          2HG       LYS  48   4.194 -22.254  -2.028
  406   1HD   LYS  48          1HD       LYS  48   2.066 -22.826  -1.126
  407   2HD   LYS  48          2HD       LYS  48   1.232 -21.671  -2.165
  408   1HE   LYS  48          1HE       LYS  48   1.688 -22.984  -4.128
  409   2HE   LYS  48          2HE       LYS  48   2.781 -24.041  -3.235
  410   1HZ   LYS  48          1HZ       LYS  48   0.106 -23.825  -2.148
  411   2HZ   LYS  48          2HZ       LYS  48   0.201 -24.577  -3.665
  412   3HZ   LYS  48          3HZ       LYS  48   1.090 -25.194  -2.356
  413    H    GLU  49           H        GLU  49   4.081 -17.919  -3.149
  414    HA   GLU  49           HA       GLU  49   5.120 -19.155  -5.542
  415   1HB   GLU  49          1HB       GLU  49   4.446 -16.220  -5.236
  416   2HB   GLU  49          2HB       GLU  49   4.362 -17.206  -6.696
  417   1HG   GLU  49          1HG       GLU  49   2.627 -17.550  -4.232
  418   2HG   GLU  49          2HG       GLU  49   2.111 -16.848  -5.766
  419    H    GLN  50           H        GLN  50   7.293 -19.337  -4.130
  420    HA   GLN  50           HA       GLN  50   9.041 -17.283  -3.620
  421   1HB   GLN  50          1HB       GLN  50   9.612 -19.983  -4.853
  422   2HB   GLN  50          2HB       GLN  50  10.887 -18.890  -4.314
  423   1HG   GLN  50          1HG       GLN  50   8.612 -19.785  -2.526
  424   2HG   GLN  50          2HG       GLN  50  10.168 -20.613  -2.597
  425   1HE2  GLN  50          2HE2      GLN  50  12.141 -19.130  -2.169
  426   2HE2  GLN  50          1HE2      GLN  50  11.946 -17.892  -1.024
  427    H    GLU  51           H        GLU  51   8.045 -18.424  -6.790
  428    HA   GLU  51           HA       GLU  51  10.175 -17.077  -8.235
  429   1HB   GLU  51          1HB       GLU  51   8.674 -17.457 -10.241
  430   2HB   GLU  51          2HB       GLU  51   9.054 -18.926  -9.341
  431   1HG   GLU  51          1HG       GLU  51   6.910 -18.781  -8.156
  432   2HG   GLU  51          2HG       GLU  51   6.530 -17.279  -9.000
  433    H    VAL  52           H        VAL  52   7.166 -15.999  -6.865
  434    HA   VAL  52           HA       VAL  52   6.987 -13.603  -8.546
  435    HB   VAL  52           HB       VAL  52   5.768 -14.365  -5.871
  436   1HG1  VAL  52          1HG1      VAL  52   5.526 -11.828  -7.503
  437   2HG1  VAL  52          2HG1      VAL  52   4.302 -12.315  -6.330
  438   3HG1  VAL  52          3HG1      VAL  52   5.951 -11.984  -5.799
  439   1HG2  VAL  52          1HG2      VAL  52   5.019 -15.450  -8.088
  440   2HG2  VAL  52          2HG2      VAL  52   3.763 -14.710  -7.094
  441   3HG2  VAL  52          3HG2      VAL  52   4.382 -13.860  -8.510
  442    H    VAL  53           H        VAL  53   8.179 -14.334  -5.229
  443    HA   VAL  53           HA       VAL  53   9.141 -11.693  -4.740
  444    HB   VAL  53           HB       VAL  53  10.242 -14.309  -3.670
  445   1HG1  VAL  53          1HG1      VAL  53  10.375 -11.435  -2.720
  446   2HG1  VAL  53          2HG1      VAL  53  10.796 -12.812  -1.701
  447   3HG1  VAL  53          3HG1      VAL  53  11.725 -12.480  -3.163
  448   1HG2  VAL  53          1HG2      VAL  53   7.980 -12.536  -2.698
  449   2HG2  VAL  53          2HG2      VAL  53   7.838 -14.194  -3.285
  450   3HG2  VAL  53          3HG2      VAL  53   8.678 -13.863  -1.770
  451    H    ASP  54           H        ASP  54  10.550 -14.521  -6.309
  452    HA   ASP  54           HA       ASP  54  13.238 -13.671  -6.499
  453   1HB   ASP  54          1HB       ASP  54  12.431 -15.929  -7.158
  454   2HB   ASP  54          2HB       ASP  54  11.646 -15.218  -8.568
  455    H    LYS  55           H        LYS  55  10.478 -13.007  -8.676
  456    HA   LYS  55           HA       LYS  55  12.086 -11.422 -10.483
  457   1HB   LYS  55          1HB       LYS  55   9.107 -11.731 -10.068
  458   2HB   LYS  55          2HB       LYS  55   9.755 -10.578 -11.235
  459   1HG   LYS  55          1HG       LYS  55  10.879 -12.338 -12.454
  460   2HG   LYS  55          2HG       LYS  55  10.468 -13.523 -11.214
  461   1HD   LYS  55          1HD       LYS  55   8.073 -13.222 -11.706
  462   2HD   LYS  55          2HD       LYS  55   8.472 -12.023 -12.937
  463   1HE   LYS  55          1HE       LYS  55   9.715 -13.708 -14.212
  464   2HE   LYS  55          2HE       LYS  55   9.392 -14.913 -12.965
  465   1HZ   LYS  55          1HZ       LYS  55   6.940 -14.252 -13.412
  466   2HZ   LYS  55          2HZ       LYS  55   7.544 -13.698 -14.900
  467   3HZ   LYS  55          3HZ       LYS  55   7.724 -15.329 -14.461
  468    H    VAL  56           H        VAL  56  10.428 -10.701  -7.475
  469    HA   VAL  56           HA       VAL  56  10.326  -7.831  -7.818
  470    HB   VAL  56           HB       VAL  56  10.490  -9.592  -5.354
  471   1HG1  VAL  56          1HG1      VAL  56  10.181  -6.598  -5.657
  472   2HG1  VAL  56          2HG1      VAL  56   9.665  -7.460  -4.207
  473   3HG1  VAL  56          3HG1      VAL  56  11.363  -7.473  -4.683
  474   1HG2  VAL  56          1HG2      VAL  56   8.432  -9.680  -6.843
  475   2HG2  VAL  56          2HG2      VAL  56   8.124  -9.185  -5.178
  476   3HG2  VAL  56          3HG2      VAL  56   8.178  -7.977  -6.461
  477    H    MET  57           H        MET  57  12.634  -9.896  -5.999
  478    HA   MET  57           HA       MET  57  14.533  -7.907  -5.446
  479   1HB   MET  57          1HB       MET  57  14.988 -10.838  -6.093
  480   2HB   MET  57          2HB       MET  57  16.196  -9.775  -5.369
  481   1HG   MET  57          1HG       MET  57  13.461 -10.242  -4.157
  482   2HG   MET  57          2HG       MET  57  14.890 -11.175  -3.709
  483   1HE   MET  57          1HE       MET  57  13.995 -10.537  -1.548
  484   2HE   MET  57          2HE       MET  57  14.620  -9.172  -0.611
  485   3HE   MET  57          3HE       MET  57  13.124  -9.005  -1.526
  486    H    GLU  58           H        GLU  58  13.865  -9.494  -8.494
  487    HA   GLU  58           HA       GLU  58  16.329  -8.395  -9.720
  488   1HB   GLU  58          1HB       GLU  58  15.519 -10.615 -10.499
  489   2HB   GLU  58          2HB       GLU  58  13.985  -9.883 -10.973
  490   1HG   GLU  58          1HG       GLU  58  15.016  -8.579 -12.680
  491   2HG   GLU  58          2HG       GLU  58  16.633  -8.907 -12.056
  492    H    THR  59           H        THR  59  12.894  -7.666  -9.512
  493    HA   THR  59           HA       THR  59  13.019  -5.587 -11.543
  494    HB   THR  59           HB       THR  59  11.077  -5.584  -9.226
  495    HG1  THR  59           HG1      THR  59   9.825  -6.950 -10.779
  496   1HG2  THR  59          1HG2      THR  59  10.913  -4.803 -12.151
  497   2HG2  THR  59          2HG2      THR  59   9.543  -4.781 -11.045
  498   3HG2  THR  59          3HG2      THR  59  10.918  -3.713 -10.765
  499    H    LEU  60           H        LEU  60  13.322  -5.559  -7.946
  500    HA   LEU  60           HA       LEU  60  13.758  -2.739  -7.730
  501   1HB   LEU  60          1HB       LEU  60  14.524  -5.171  -6.125
  502   2HB   LEU  60          2HB       LEU  60  15.251  -3.624  -5.714
  503    HG   LEU  60           HG       LEU  60  13.122  -4.258  -4.446
  504   1HD1  LEU  60          1HD1      LEU  60  14.089  -1.877  -4.806
  505   2HD1  LEU  60          2HD1      LEU  60  12.765  -1.668  -5.951
  506   3HD1  LEU  60          3HD1      LEU  60  12.422  -2.024  -4.261
  507   1HD2  LEU  60          1HD2      LEU  60  12.021  -5.063  -6.652
  508   2HD2  LEU  60          2HD2      LEU  60  11.024  -4.165  -5.510
  509   3HD2  LEU  60          3HD2      LEU  60  11.673  -3.358  -6.936
  510    H    ASP  61           H        ASP  61  16.192  -5.372  -7.868
  511    HA   ASP  61           HA       ASP  61  18.451  -3.730  -8.144
  512   1HB   ASP  61          1HB       ASP  61  18.493  -6.222  -7.884
  513   2HB   ASP  61          2HB       ASP  61  18.003  -6.367  -9.573
  514    H    GLU  62           H        GLU  62  15.916  -4.388 -10.436
  515    HA   GLU  62           HA       GLU  62  17.494  -3.124 -12.636
  516   1HB   GLU  62          1HB       GLU  62  14.891  -4.619 -12.564
  517   2HB   GLU  62          2HB       GLU  62  15.507  -3.840 -14.014
  518   1HG   GLU  62          1HG       GLU  62  17.066  -5.916 -12.454
  519   2HG   GLU  62          2HG       GLU  62  16.060  -6.312 -13.848
  520    H    ASP  63           H        ASP  63  16.657  -1.580 -10.552
  521    HA   ASP  63           HA       ASP  63  14.309  -0.097 -10.562
  522   1HB   ASP  63          1HB       ASP  63  16.142   0.391  -9.073
  523   2HB   ASP  63          2HB       ASP  63  17.124   0.967 -10.421
  524    H    GLY  64           H        GLY  64  17.045   0.165 -12.809
  525   1HA   GLY  64          1HA       GLY  64  17.288   1.260 -14.847
  526   2HA   GLY  64          2HA       GLY  64  15.581   0.855 -15.071
  527    H    ASP  65           H        ASP  65  15.414   2.729 -12.400
  528    HA   ASP  65           HA       ASP  65  15.053   5.200 -14.023
  529   1HB   ASP  65          1HB       ASP  65  13.099   4.169 -12.782
  530   2HB   ASP  65          2HB       ASP  65  13.903   4.643 -11.285
  531    H    GLY  66           H        GLY  66  17.273   3.994 -11.634
  532   1HA   GLY  66          1HA       GLY  66  19.063   5.151 -10.670
  533   2HA   GLY  66          2HA       GLY  66  18.409   6.635 -11.363
  534    H    GLU  67           H        GLU  67  15.734   6.153 -10.106
  535    HA   GLU  67           HA       GLU  67  16.324   6.225  -7.207
  536   1HB   GLU  67          1HB       GLU  67  15.162   8.596  -8.704
  537   2HB   GLU  67          2HB       GLU  67  15.169   8.438  -6.948
  538   1HG   GLU  67          1HG       GLU  67  17.701   8.118  -7.126
  539   2HG   GLU  67          2HG       GLU  67  17.549   8.659  -8.798
  540    H    CYS  68           H        CYS  68  14.622   5.388  -6.045
  541    HA   CYS  68           HA       CYS  68  12.071   4.870  -7.526
  542   1HB   CYS  68          1HB       CYS  68  13.242   3.563  -5.048
  543   2HB   CYS  68          2HB       CYS  68  11.685   3.147  -5.766
  544    HG   CYS  68           HG       CYS  68  14.057   1.807  -6.630
  545    H    ASP  69           H        ASP  69  10.300   6.023  -6.907
  546    HA   ASP  69           HA       ASP  69  10.500   7.865  -4.634
  547   1HB   ASP  69          1HB       ASP  69   8.344   7.309  -6.683
  548   2HB   ASP  69          2HB       ASP  69   8.135   8.468  -5.370
  549    H    PHE  70           H        PHE  70   8.106   7.971  -3.451
  550    HA   PHE  70           HA       PHE  70   8.050   5.563  -1.812
  551   1HB   PHE  70          1HB       PHE  70   7.575   7.865  -0.911
  552   2HB   PHE  70          2HB       PHE  70   6.107   7.906  -1.883
  553    HD1  PHE  70           HD1      PHE  70   4.340   6.076  -1.492
  554    HD2  PHE  70           HD2      PHE  70   7.584   6.841   1.219
  555    HE1  PHE  70           HE1      PHE  70   3.115   4.897   0.311
  556    HE2  PHE  70           HE2      PHE  70   6.356   5.663   3.021
  557    HZ   PHE  70           HZ       PHE  70   4.122   4.689   2.566
  558    H    GLN  71           H        GLN  71   6.145   6.855  -4.476
  559    HA   GLN  71           HA       GLN  71   3.903   5.097  -4.261
  560   1HB   GLN  71          1HB       GLN  71   5.227   6.232  -6.746
  561   2HB   GLN  71          2HB       GLN  71   3.622   5.501  -6.692
  562   1HG   GLN  71          1HG       GLN  71   2.782   7.229  -5.264
  563   2HG   GLN  71          2HG       GLN  71   4.403   7.854  -4.957
  564   1HE2  GLN  71          2HE2      GLN  71   1.689   7.998  -7.129
  565   2HE2  GLN  71          1HE2      GLN  71   2.384   9.062  -8.255
  566    H    GLU  72           H        GLU  72   7.126   4.657  -5.673
  567    HA   GLU  72           HA       GLU  72   6.513   2.049  -6.797
  568   1HB   GLU  72          1HB       GLU  72   9.141   3.423  -6.158
  569   2HB   GLU  72          2HB       GLU  72   9.028   1.856  -6.960
  570   1HG   GLU  72          1HG       GLU  72   7.750   2.844  -8.792
  571   2HG   GLU  72          2HG       GLU  72   7.744   4.408  -7.976
  572    H    PHE  73           H        PHE  73   7.484   3.196  -3.667
  573    HA   PHE  73           HA       PHE  73   8.299   0.536  -2.652
  574   1HB   PHE  73          1HB       PHE  73   9.267   2.555  -1.616
  575   2HB   PHE  73          2HB       PHE  73   7.652   3.156  -1.248
  576    HD1  PHE  73           HD1      PHE  73   9.940   0.259  -0.623
  577    HD2  PHE  73           HD2      PHE  73   6.597   2.564   0.778
  578    HE1  PHE  73           HE1      PHE  73   9.971  -0.997   1.513
  579    HE2  PHE  73           HE2      PHE  73   6.629   1.308   2.916
  580    HZ   PHE  73           HZ       PHE  73   8.316  -0.472   3.284
  581    H    MET  74           H        MET  74   5.330   2.492  -2.564
  582    HA   MET  74           HA       MET  74   4.015   0.552  -0.859
  583   1HB   MET  74          1HB       MET  74   3.297   3.025  -1.491
  584   2HB   MET  74          2HB       MET  74   2.488   2.235  -2.843
  585   1HG   MET  74          1HG       MET  74   0.851   2.316  -1.124
  586   2HG   MET  74          2HG       MET  74   1.457   0.661  -1.082
  587   1HE   MET  74          1HE       MET  74   2.553  -0.441   0.656
  588   2HE   MET  74          2HE       MET  74   2.599   0.110   2.326
  589   3HE   MET  74          3HE       MET  74   1.053  -0.053   1.488
  590    H    ALA  75           H        ALA  75   4.609   0.701  -4.364
  591    HA   ALA  75           HA       ALA  75   2.696  -1.444  -4.952
  592   1HB   ALA  75          1HB       ALA  75   5.015  -0.273  -6.515
  593   2HB   ALA  75          2HB       ALA  75   3.853  -1.440  -7.146
  594   3HB   ALA  75          3HB       ALA  75   3.317   0.175  -6.684
  595    H    PHE  76           H        PHE  76   6.307  -1.340  -4.863
  596    HA   PHE  76           HA       PHE  76   6.600  -4.136  -5.231
  597   1HB   PHE  76          1HB       PHE  76   8.345  -2.133  -3.777
  598   2HB   PHE  76          2HB       PHE  76   8.804  -3.824  -3.944
  599    HD1  PHE  76           HD1      PHE  76   8.353  -4.726  -6.530
  600    HD2  PHE  76           HD2      PHE  76   9.320  -0.705  -5.349
  601    HE1  PHE  76           HE1      PHE  76   9.203  -4.258  -8.799
  602    HE2  PHE  76           HE2      PHE  76  10.171  -0.245  -7.627
  603    HZ   PHE  76           HZ       PHE  76  10.115  -2.022  -9.354
  604    H    VAL  77           H        VAL  77   5.871  -2.283  -2.342
  605    HA   VAL  77           HA       VAL  77   6.278  -4.458  -0.482
  606    HB   VAL  77           HB       VAL  77   4.638  -1.912  -0.341
  607   1HG1  VAL  77          1HG1      VAL  77   5.039  -4.101   1.708
  608   2HG1  VAL  77          2HG1      VAL  77   4.623  -2.451   2.170
  609   3HG1  VAL  77          3HG1      VAL  77   3.522  -3.388   1.161
  610   1HG2  VAL  77          1HG2      VAL  77   7.236  -1.951  -0.352
  611   2HG2  VAL  77          2HG2      VAL  77   6.433  -1.053   0.935
  612   3HG2  VAL  77          3HG2      VAL  77   7.093  -2.656   1.257
  613    H    SER  78           H        SER  78   3.542  -3.373  -2.447
  614    HA   SER  78           HA       SER  78   1.597  -5.111  -1.205
  615   1HB   SER  78          1HB       SER  78   0.121  -4.355  -2.847
  616   2HB   SER  78          2HB       SER  78   1.287  -3.035  -2.805
  617    HG   SER  78           HG       SER  78   1.962  -3.582  -4.729
  618    H    MET  79           H        MET  79   3.386  -5.391  -4.321
  619    HA   MET  79           HA       MET  79   2.439  -7.900  -5.094
  620   1HB   MET  79          1HB       MET  79   5.242  -6.784  -5.379
  621   2HB   MET  79          2HB       MET  79   4.619  -8.172  -6.271
  622   1HG   MET  79          1HG       MET  79   2.750  -6.669  -7.097
  623   2HG   MET  79          2HG       MET  79   3.635  -5.314  -6.397
  624   1HE   MET  79          1HE       MET  79   3.847  -4.033  -8.447
  625   2HE   MET  79          2HE       MET  79   5.443  -4.013  -7.684
  626   3HE   MET  79          3HE       MET  79   5.300  -4.186  -9.432
  627    H    VAL  80           H        VAL  80   5.295  -7.243  -3.062
  628    HA   VAL  80           HA       VAL  80   5.946  -9.965  -2.568
  629    HB   VAL  80           HB       VAL  80   6.360  -7.524  -0.812
  630   1HG1  VAL  80          1HG1      VAL  80   7.410 -10.355  -0.624
  631   2HG1  VAL  80          2HG1      VAL  80   8.220  -8.992   0.150
  632   3HG1  VAL  80          3HG1      VAL  80   6.576  -9.423   0.620
  633   1HG2  VAL  80          1HG2      VAL  80   7.407  -7.577  -3.124
  634   2HG2  VAL  80          2HG2      VAL  80   8.559  -7.451  -1.794
  635   3HG2  VAL  80          3HG2      VAL  80   8.310  -8.999  -2.603
  636    H    THR  81           H        THR  81   3.783  -7.748  -0.794
  637    HA   THR  81           HA       THR  81   3.109  -9.673   1.255
  638    HB   THR  81           HB       THR  81   1.402  -7.355   0.308
  639    HG1  THR  81           HG1      THR  81   3.115  -7.059   2.455
  640   1HG2  THR  81          1HG2      THR  81   0.425  -9.005   1.926
  641   2HG2  THR  81          2HG2      THR  81   1.733  -8.615   3.043
  642   3HG2  THR  81          3HG2      THR  81   0.566  -7.374   2.584
  643    H    THR  82           H        THR  82   1.478  -8.600  -1.727
  644    HA   THR  82           HA       THR  82  -0.667 -10.533  -1.486
  645    HB   THR  82           HB       THR  82  -1.216  -9.862  -3.803
  646    HG1  THR  82           HG1      THR  82   0.244  -8.056  -4.533
  647   1HG2  THR  82          1HG2      THR  82  -1.772  -8.441  -1.754
  648   2HG2  THR  82          2HG2      THR  82  -0.411  -7.419  -2.217
  649   3HG2  THR  82          3HG2      THR  82  -1.787  -7.603  -3.306
  650    H    ALA  83           H        ALA  83   2.597 -10.724  -2.564
  651    HA   ALA  83           HA       ALA  83   2.498 -12.659  -4.601
  652   1HB   ALA  83          1HB       ALA  83   4.462 -12.442  -2.297
  653   2HB   ALA  83          2HB       ALA  83   4.708 -13.448  -3.724
  654   3HB   ALA  83          3HB       ALA  83   4.624 -11.694  -3.886
  655    H    CYS  84           H        CYS  84   2.252 -13.089  -1.085
  656    HA   CYS  84           HA       CYS  84   2.042 -15.987  -1.257
  657   1HB   CYS  84          1HB       CYS  84   2.757 -14.729   0.811
  658   2HB   CYS  84          2HB       CYS  84   1.092 -14.171   0.981
  659    HG   CYS  84           HG       CYS  84   2.086 -17.039   1.522
  660    H    HIS  85           H        HIS  85   0.397 -16.196  -2.909
  661    HA   HIS  85           HA       HIS  85  -2.107 -15.056  -3.074
  662   1HB   HIS  85          1HB       HIS  85  -2.871 -17.060  -4.187
  663   2HB   HIS  85          2HB       HIS  85  -1.176 -16.821  -4.606
  664    HD1  HIS  85           HD1      HIS  85  -3.008 -19.587  -4.218
  665    HD2  HIS  85           HD2      HIS  85   0.166 -18.203  -1.898
  666    HE1  HIS  85           HE1      HIS  85  -2.067 -21.607  -3.015
  667    H    GLU  86           H        GLU  86  -3.998 -15.118  -1.939
  668    HA   GLU  86           HA       GLU  86  -5.453 -15.529  -0.152
  669   1HB   GLU  86          1HB       GLU  86  -5.344 -17.816  -1.312
  670   2HB   GLU  86          2HB       GLU  86  -4.217 -18.285  -0.040
  671   1HG   GLU  86          1HG       GLU  86  -5.967 -17.520   1.638
  672   2HG   GLU  86          2HG       GLU  86  -7.090 -17.390   0.283
  673    H    PHE  87           H        PHE  87  -3.522 -14.061   0.824
  674    HA   PHE  87           HA       PHE  87  -1.848 -15.331   2.807
  675   1HB   PHE  87          1HB       PHE  87  -1.781 -12.882   3.728
  676   2HB   PHE  87          2HB       PHE  87  -1.062 -13.217   2.154
  677    HD1  PHE  87           HD1      PHE  87  -2.351 -12.710   0.057
  678    HD2  PHE  87           HD2      PHE  87  -3.693 -11.463   3.943
  679    HE1  PHE  87           HE1      PHE  87  -3.882 -11.070  -0.998
  680    HE2  PHE  87           HE2      PHE  87  -5.220  -9.820   2.887
  681    HZ   PHE  87           HZ       PHE  87  -5.317  -9.624   0.416
  682    H    PHE  88           H        PHE  88  -5.144 -14.211   2.745
  683    HA   PHE  88           HA       PHE  88  -5.699 -13.854   5.496
  684   1HB   PHE  88          1HB       PHE  88  -7.502 -15.274   3.519
  685   2HB   PHE  88          2HB       PHE  88  -7.991 -14.387   4.962
  686    HD1  PHE  88           HD1      PHE  88  -7.687 -11.899   5.064
  687    HD2  PHE  88           HD2      PHE  88  -7.009 -14.145   1.465
  688    HE1  PHE  88           HE1      PHE  88  -7.799  -9.805   3.736
  689    HE2  PHE  88           HE2      PHE  88  -7.122 -12.052   0.139
  690    HZ   PHE  88           HZ       PHE  88  -7.517  -9.884   1.274
  691    H    GLU  89           H        GLU  89  -5.266 -16.821   3.644
  692    HA   GLU  89           HA       GLU  89  -6.123 -18.567   5.796
  693   1HB   GLU  89          1HB       GLU  89  -6.020 -19.169   3.321
  694   2HB   GLU  89          2HB       GLU  89  -4.270 -19.285   3.512
  695   1HG   GLU  89          1HG       GLU  89  -4.588 -20.965   5.306
  696   2HG   GLU  89          2HG       GLU  89  -6.334 -20.873   5.067
  697    H    HIS  90           H        HIS  90  -4.650 -17.083   7.283
  698    HA   HIS  90           HA       HIS  90  -1.803 -17.674   7.256
  699   1HB   HIS  90          1HB       HIS  90  -2.821 -15.593   8.249
  700   2HB   HIS  90          2HB       HIS  90  -3.474 -16.595   9.545
  701    HD1  HIS  90           HD1      HIS  90  -0.854 -18.478   9.627
  702    HD2  HIS  90           HD2      HIS  90  -0.936 -14.324   9.973
  703    HE1  HIS  90           HE1      HIS  90   1.268 -17.818  10.842
  704    H    GLU  91           H        GLU  91  -0.998 -19.626   7.846
  705    HA   GLU  91           HA       GLU  91  -1.948 -20.929  10.298
  706   1HB   GLU  91          1HB       GLU  91  -3.499 -21.704   8.429
  707   2HB   GLU  91          2HB       GLU  91  -2.091 -22.479   7.701
  708   1HG   GLU  91          1HG       GLU  91  -3.116 -24.175   9.017
  709   2HG   GLU  91          2HG       GLU  91  -1.742 -23.621   9.973
  710   1H    MET   0          1H        MET   0   7.871  -7.069  12.733
  711   2H    MET   0          2H        MET   0   8.816  -8.377  13.257
  712   3H    MET   0          3H        MET   0   7.166  -8.604  12.918
  713    HA   MET   0           HA       MET   0   6.527  -7.937  14.925
  714   1HB   MET   0          1HB       MET   0   8.388  -9.410  15.531
  715   2HB   MET   0          2HB       MET   0   9.521  -8.065  15.400
  716   1HG   MET   0          1HG       MET   0   8.573  -6.948  17.277
  717   2HG   MET   0          2HG       MET   0   7.147  -7.986  17.269
  718   1HE   MET   0          1HE       MET   0   8.160  -7.504  19.765
  719   2HE   MET   0          2HE       MET   0   7.217  -8.991  19.760
  720   3HE   MET   0          3HE       MET   0   8.771  -8.945  20.590
  721    H    SER   1           H        SER   1   8.612  -5.849  13.214
  722    HA   SER   1           HA       SER   1   8.905  -3.719  15.098
  723   1HB   SER   1          1HB       SER   1   9.647  -2.431  13.289
  724   2HB   SER   1          2HB       SER   1   9.950  -4.064  12.703
  725    HG   SER   1           HG       SER   1   8.763  -2.573  11.267
  726    H    GLU   2           H        GLU   2   7.721  -1.559  14.841
  727    HA   GLU   2           HA       GLU   2   4.972  -1.858  15.396
  728   1HB   GLU   2          1HB       GLU   2   6.545   0.513  14.364
  729   2HB   GLU   2          2HB       GLU   2   4.842   0.623  14.808
  730   1HG   GLU   2          1HG       GLU   2   6.291   1.280  16.695
  731   2HG   GLU   2          2HG       GLU   2   5.377  -0.180  17.078
  732    H    LEU   3           H        LEU   3   6.625  -1.370  12.314
  733    HA   LEU   3           HA       LEU   3   4.312  -0.789  10.752
  734   1HB   LEU   3          1HB       LEU   3   6.943  -0.800  10.201
  735   2HB   LEU   3          2HB       LEU   3   6.548  -2.377   9.527
  736    HG   LEU   3           HG       LEU   3   5.227   0.258   8.803
  737   1HD1  LEU   3          1HD1      LEU   3   7.589  -0.259   7.947
  738   2HD1  LEU   3          2HD1      LEU   3   6.853  -1.580   7.039
  739   3HD1  LEU   3          3HD1      LEU   3   6.369   0.086   6.721
  740   1HD2  LEU   3          1HD2      LEU   3   4.684  -2.608   8.006
  741   2HD2  LEU   3          2HD2      LEU   3   3.541  -1.402   8.596
  742   3HD2  LEU   3          3HD2      LEU   3   4.212  -1.259   6.972
  743    H    GLU   4           H        GLU   4   5.930  -3.937  11.397
  744    HA   GLU   4           HA       GLU   4   4.246  -5.568   9.857
  745   1HB   GLU   4          1HB       GLU   4   5.679  -6.028  12.476
  746   2HB   GLU   4          2HB       GLU   4   4.680  -7.297  11.766
  747   1HG   GLU   4          1HG       GLU   4   7.049  -7.516  11.074
  748   2HG   GLU   4          2HG       GLU   4   5.998  -7.199   9.694
  749    H    LYS   5           H        LYS   5   3.789  -4.453  13.201
  750    HA   LYS   5           HA       LYS   5   1.387  -5.697  13.887
  751   1HB   LYS   5          1HB       LYS   5   2.073  -2.797  14.417
  752   2HB   LYS   5          2HB       LYS   5   0.982  -3.816  15.357
  753   1HG   LYS   5          1HG       LYS   5   2.976  -5.380  15.710
  754   2HG   LYS   5          2HG       LYS   5   3.981  -4.077  15.074
  755   1HD   LYS   5          1HD       LYS   5   2.908  -2.566  16.826
  756   2HD   LYS   5          2HD       LYS   5   2.242  -4.031  17.549
  757   1HE   LYS   5          1HE       LYS   5   4.494  -4.950  17.834
  758   2HE   LYS   5          2HE       LYS   5   5.192  -3.537  17.041
  759   1HZ   LYS   5          1HZ       LYS   5   3.880  -2.273  18.873
  760   2HZ   LYS   5          2HZ       LYS   5   3.950  -3.756  19.693
  761   3HZ   LYS   5          3HZ       LYS   5   5.386  -2.972  19.236
  762    H    ALA   6           H        ALA   6   1.884  -2.743  11.984
  763    HA   ALA   6           HA       ALA   6  -0.963  -2.329  11.483
  764   1HB   ALA   6          1HB       ALA   6   1.613  -1.006  10.712
  765   2HB   ALA   6          2HB       ALA   6   0.201  -0.685   9.709
  766   3HB   ALA   6          3HB       ALA   6   0.170  -0.295  11.429
  767    H    MET   7           H        MET   7   1.696  -3.906   9.765
  768    HA   MET   7           HA       MET   7   0.406  -4.048   7.215
  769   1HB   MET   7          1HB       MET   7   2.837  -4.738   7.941
  770   2HB   MET   7          2HB       MET   7   2.108  -6.304   8.282
  771   1HG   MET   7          1HG       MET   7   2.803  -6.531   6.048
  772   2HG   MET   7          2HG       MET   7   1.103  -6.090   5.876
  773   1HE   MET   7          1HE       MET   7   1.982  -5.614   3.358
  774   2HE   MET   7          2HE       MET   7   0.587  -4.729   3.969
  775   3HE   MET   7          3HE       MET   7   1.809  -3.885   3.021
  776    H    VAL   8           H        VAL   8   0.380  -6.277   9.998
  777    HA   VAL   8           HA       VAL   8  -1.471  -8.155   8.859
  778    HB   VAL   8           HB       VAL   8  -1.086  -7.519  11.797
  779   1HG1  VAL   8          1HG1      VAL   8  -1.935 -10.012  10.290
  780   2HG1  VAL   8          2HG1      VAL   8  -1.655  -9.934  12.030
  781   3HG1  VAL   8          3HG1      VAL   8  -2.968  -9.006  11.306
  782   1HG2  VAL   8          1HG2      VAL   8   1.093  -7.881  10.676
  783   2HG2  VAL   8          2HG2      VAL   8   0.694  -9.229  11.740
  784   3HG2  VAL   8          3HG2      VAL   8   0.488  -9.391   9.996
  785    H    ALA   9           H        ALA   9  -1.872  -5.165  10.719
  786    HA   ALA   9           HA       ALA   9  -4.641  -5.377  11.299
  787   1HB   ALA   9          1HB       ALA   9  -3.098  -3.581  12.146
  788   2HB   ALA   9          2HB       ALA   9  -3.146  -2.850  10.542
  789   3HB   ALA   9          3HB       ALA   9  -4.619  -2.957  11.506
  790    H    LEU  10           H        LEU  10  -2.992  -4.005   8.440
  791    HA   LEU  10           HA       LEU  10  -5.182  -3.100   6.990
  792   1HB   LEU  10          1HB       LEU  10  -2.550  -4.302   6.244
  793   2HB   LEU  10          2HB       LEU  10  -3.749  -4.219   4.957
  794    HG   LEU  10           HG       LEU  10  -4.040  -1.762   5.505
  795   1HD1  LEU  10          1HD1      LEU  10  -3.035  -2.025   7.831
  796   2HD1  LEU  10          2HD1      LEU  10  -1.460  -2.130   7.045
  797   3HD1  LEU  10          3HD1      LEU  10  -2.424  -0.662   6.895
  798   1HD2  LEU  10          1HD2      LEU  10  -2.602  -2.620   3.646
  799   2HD2  LEU  10          2HD2      LEU  10  -2.023  -1.094   4.315
  800   3HD2  LEU  10          3HD2      LEU  10  -1.226  -2.606   4.750
  801    H    ILE  11           H        ILE  11  -3.904  -6.440   7.100
  802    HA   ILE  11           HA       ILE  11  -5.922  -7.592   5.427
  803    HB   ILE  11           HB       ILE  11  -4.305  -8.857   7.666
  804   1HG1  ILE  11          1HG1      ILE  11  -3.838  -8.950   4.673
  805   2HG1  ILE  11          2HG1      ILE  11  -3.050  -7.779   5.731
  806   1HG2  ILE  11          1HG2      ILE  11  -5.954 -10.047   5.419
  807   2HG2  ILE  11          2HG2      ILE  11  -4.792 -10.969   6.372
  808   3HG2  ILE  11          3HG2      ILE  11  -6.206 -10.259   7.152
  809   1HD1  ILE  11          1HD1      ILE  11  -2.899 -10.787   6.081
  810   2HD1  ILE  11          2HD1      ILE  11  -1.643  -9.800   5.334
  811   3HD1  ILE  11          3HD1      ILE  11  -2.042  -9.578   7.037
  812    H    ASP  12           H        ASP  12  -5.608  -7.206   8.935
  813    HA   ASP  12           HA       ASP  12  -7.860  -8.517   9.908
  814   1HB   ASP  12          1HB       ASP  12  -6.069  -7.213  11.177
  815   2HB   ASP  12          2HB       ASP  12  -7.053  -5.780  10.882
  816    H    VAL  13           H        VAL  13  -7.679  -5.113   8.762
  817    HA   VAL  13           HA       VAL  13 -10.578  -4.799   8.991
  818    HB   VAL  13           HB       VAL  13  -8.452  -3.021   7.746
  819   1HG1  VAL  13          1HG1      VAL  13 -11.410  -2.599   8.257
  820   2HG1  VAL  13          2HG1      VAL  13 -10.285  -1.267   7.992
  821   3HG1  VAL  13          3HG1      VAL  13 -10.552  -2.461   6.722
  822   1HG2  VAL  13          1HG2      VAL  13  -9.834  -3.100  10.440
  823   2HG2  VAL  13          2HG2      VAL  13  -8.103  -3.149  10.106
  824   3HG2  VAL  13          3HG2      VAL  13  -9.009  -1.658   9.849
  825    H    PHE  14           H        PHE  14  -8.386  -5.470   6.263
  826    HA   PHE  14           HA       PHE  14 -10.399  -4.988   4.294
  827   1HB   PHE  14          1HB       PHE  14  -8.004  -5.301   3.703
  828   2HB   PHE  14          2HB       PHE  14  -8.133  -7.005   4.145
  829    HD1  PHE  14           HD1      PHE  14  -9.561  -8.550   2.827
  830    HD2  PHE  14           HD2      PHE  14  -8.984  -4.456   1.656
  831    HE1  PHE  14           HE1      PHE  14 -10.463  -9.067   0.571
  832    HE2  PHE  14           HE2      PHE  14  -9.883  -4.974  -0.597
  833    HZ   PHE  14           HZ       PHE  14 -10.622  -7.278  -1.140
  834    H    HIS  15           H        HIS  15  -9.635  -7.737   6.336
  835    HA   HIS  15           HA       HIS  15 -11.483  -9.564   5.025
  836   1HB   HIS  15          1HB       HIS  15  -9.515 -10.382   6.269
  837   2HB   HIS  15          2HB       HIS  15 -10.176  -9.705   7.758
  838    HD1  HIS  15           HD1      HIS  15 -10.235 -12.710   5.691
  839    HD2  HIS  15           HD2      HIS  15 -12.795 -10.944   8.467
  840    HE1  HIS  15           HE1      HIS  15 -11.876 -14.505   6.394
  841    H    GLN  16           H        GLN  16 -11.617  -7.343   7.758
  842    HA   GLN  16           HA       GLN  16 -13.946  -8.263   9.034
  843   1HB   GLN  16          1HB       GLN  16 -12.394  -6.326   9.716
  844   2HB   GLN  16          2HB       GLN  16 -13.350  -5.325   8.624
  845   1HG   GLN  16          1HG       GLN  16 -14.563  -6.970  10.864
  846   2HG   GLN  16          2HG       GLN  16 -14.114  -5.274  11.036
  847   1HE2  GLN  16          2HE2      GLN  16 -15.038  -3.903   8.997
  848   2HE2  GLN  16          1HE2      GLN  16 -16.672  -4.202   8.650
  849    H    TYR  17           H        TYR  17 -13.699  -6.050   6.236
  850    HA   TYR  17           HA       TYR  17 -16.565  -5.729   6.017
  851   1HB   TYR  17          1HB       TYR  17 -14.240  -5.189   4.161
  852   2HB   TYR  17          2HB       TYR  17 -15.905  -4.968   3.624
  853    HD1  TYR  17           HD1      TYR  17 -13.661  -4.085   6.503
  854    HD2  TYR  17           HD2      TYR  17 -16.932  -2.890   3.985
  855    HE1  TYR  17           HE1      TYR  17 -13.725  -1.876   7.630
  856    HE2  TYR  17           HE2      TYR  17 -16.994  -0.684   5.113
  857    HH   TYR  17           HH       TYR  17 -14.659   0.610   6.748
  858    H    SER  18           H        SER  18 -14.179  -7.799   4.364
  859    HA   SER  18           HA       SER  18 -16.399  -9.258   3.015
  860   1HB   SER  18          1HB       SER  18 -13.405  -9.584   2.687
  861   2HB   SER  18          2HB       SER  18 -14.660 -10.269   1.657
  862    HG   SER  18           HG       SER  18 -13.494  -7.938   1.414
  863    H    GLY  19           H        GLY  19 -16.747  -9.922   5.544
  864   1HA   GLY  19          1HA       GLY  19 -15.285 -12.512   5.968
  865   2HA   GLY  19          2HA       GLY  19 -15.881 -11.503   7.290
  866    H    ARG  20           H        ARG  20 -18.184 -10.975   5.187
  867    HA   ARG  20           HA       ARG  20 -20.147 -12.796   6.346
  868   1HB   ARG  20          1HB       ARG  20 -20.454 -11.345   3.719
  869   2HB   ARG  20          2HB       ARG  20 -21.692 -11.743   4.911
  870   1HG   ARG  20          1HG       ARG  20 -20.588 -10.165   6.510
  871   2HG   ARG  20          2HG       ARG  20 -19.477  -9.698   5.222
  872   1HD   ARG  20          1HD       ARG  20 -22.498  -9.437   5.128
  873   2HD   ARG  20          2HD       ARG  20 -21.359  -8.111   5.366
  874    HE   ARG  20           HE       ARG  20 -21.925  -9.463   2.824
  875   1HH1  ARG  20          1HH2      ARG  20 -21.623  -6.537   2.956
  876   2HH1  ARG  20          2HH2      ARG  20 -20.020  -6.280   2.351
  877   1HH2  ARG  20          1HH1      ARG  20 -19.043  -9.579   2.786
  878   2HH2  ARG  20          2HH1      ARG  20 -18.559  -8.003   2.254
  879    H    GLU  21           H        GLU  21 -18.141 -12.951   3.414
  880    HA   GLU  21           HA       GLU  21 -18.972 -15.798   3.249
  881   1HB   GLU  21          1HB       GLU  21 -19.020 -14.065   0.768
  882   2HB   GLU  21          2HB       GLU  21 -19.610 -15.716   0.947
  883   1HG   GLU  21          1HG       GLU  21 -21.320 -14.871   2.575
  884   2HG   GLU  21          2HG       GLU  21 -20.783 -13.228   2.223
  885    H    GLY  22           H        GLY  22 -16.914 -13.243   1.812
  886   1HA   GLY  22          1HA       GLY  22 -14.728 -13.403   0.956
  887   2HA   GLY  22          2HA       GLY  22 -14.464 -14.517   2.288
  888    H    ASP  23           H        ASP  23 -16.961 -15.607   0.273
  889    HA   ASP  23           HA       ASP  23 -15.750 -18.026  -0.440
  890   1HB   ASP  23          1HB       ASP  23 -17.831 -16.405  -1.937
  891   2HB   ASP  23          2HB       ASP  23 -17.379 -18.050  -2.389
  892    H    LYS  24           H        LYS  24 -16.027 -15.147  -2.559
  893    HA   LYS  24           HA       LYS  24 -13.846 -16.212  -4.257
  894   1HB   LYS  24          1HB       LYS  24 -15.536 -13.696  -4.490
  895   2HB   LYS  24          2HB       LYS  24 -14.341 -14.223  -5.676
  896   1HG   LYS  24          1HG       LYS  24 -15.629 -16.412  -5.828
  897   2HG   LYS  24          2HG       LYS  24 -16.899 -15.632  -4.885
  898   1HD   LYS  24          1HD       LYS  24 -17.038 -13.837  -6.600
  899   2HD   LYS  24          2HD       LYS  24 -15.825 -14.687  -7.559
  900   1HE   LYS  24          1HE       LYS  24 -17.343 -16.690  -7.584
  901   2HE   LYS  24          2HE       LYS  24 -18.574 -15.707  -6.792
  902   1HZ   LYS  24          1HZ       LYS  24 -17.955 -14.109  -8.791
  903   2HZ   LYS  24          2HZ       LYS  24 -17.572 -15.588  -9.528
  904   3HZ   LYS  24          3HZ       LYS  24 -19.140 -15.318  -8.931
  905    H    HIS  25           H        HIS  25 -12.342 -14.186  -4.970
  906    HA   HIS  25           HA       HIS  25 -11.443 -12.732  -2.504
  907   1HB   HIS  25          1HB       HIS  25  -9.597 -13.960  -4.579
  908   2HB   HIS  25          2HB       HIS  25  -9.131 -13.185  -3.065
  909    HD1  HIS  25           HD1      HIS  25  -9.543 -14.511  -0.859
  910    HD2  HIS  25           HD2      HIS  25 -10.566 -16.620  -4.307
  911    HE1  HIS  25           HE1      HIS  25  -9.884 -16.918  -0.151
  912    H    LYS  26           H        LYS  26 -13.153 -11.659  -4.367
  913    HA   LYS  26           HA       LYS  26 -11.414  -9.700  -5.804
  914   1HB   LYS  26          1HB       LYS  26 -13.920 -11.065  -6.813
  915   2HB   LYS  26          2HB       LYS  26 -13.195  -9.656  -7.585
  916   1HG   LYS  26          1HG       LYS  26 -11.037 -10.966  -7.744
  917   2HG   LYS  26          2HG       LYS  26 -11.937 -12.383  -7.203
  918   1HD   LYS  26          1HD       LYS  26 -13.462 -12.169  -9.120
  919   2HD   LYS  26          2HD       LYS  26 -12.599 -10.728  -9.656
  920   1HE   LYS  26          1HE       LYS  26 -10.618 -11.970 -10.134
  921   2HE   LYS  26          2HE       LYS  26 -11.218 -13.390  -9.277
  922   1HZ   LYS  26          1HZ       LYS  26 -13.143 -12.888 -11.127
  923   2HZ   LYS  26          2HZ       LYS  26 -11.712 -12.542 -11.969
  924   3HZ   LYS  26          3HZ       LYS  26 -11.929 -14.069 -11.256
  925    H    LEU  27           H        LEU  27 -12.289  -7.548  -5.867
  926    HA   LEU  27           HA       LEU  27 -14.723  -7.090  -4.163
  927   1HB   LEU  27          1HB       LEU  27 -12.454  -6.439  -3.139
  928   2HB   LEU  27          2HB       LEU  27 -12.368  -5.205  -4.391
  929    HG   LEU  27           HG       LEU  27 -14.604  -4.345  -3.600
  930   1HD1  LEU  27          1HD1      LEU  27 -14.188  -6.562  -1.609
  931   2HD1  LEU  27          2HD1      LEU  27 -14.967  -5.080  -1.059
  932   3HD1  LEU  27          3HD1      LEU  27 -15.676  -6.007  -2.374
  933   1HD2  LEU  27          1HD2      LEU  27 -12.360  -3.406  -2.911
  934   2HD2  LEU  27          2HD2      LEU  27 -13.655  -3.112  -1.750
  935   3HD2  LEU  27          3HD2      LEU  27 -12.469  -4.381  -1.447
  936    H    LYS  28           H        LYS  28 -16.223  -5.631  -5.029
  937    HA   LYS  28           HA       LYS  28 -15.774  -4.913  -7.848
  938   1HB   LYS  28          1HB       LYS  28 -17.962  -5.874  -6.913
  939   2HB   LYS  28          2HB       LYS  28 -18.239  -4.281  -6.207
  940   1HG   LYS  28          1HG       LYS  28 -18.038  -3.259  -8.454
  941   2HG   LYS  28          2HG       LYS  28 -17.802  -4.862  -9.152
  942   1HD   LYS  28          1HD       LYS  28 -20.024  -5.541  -8.218
  943   2HD   LYS  28          2HD       LYS  28 -20.265  -3.876  -7.687
  944   1HE   LYS  28          1HE       LYS  28 -20.004  -3.112 -10.039
  945   2HE   LYS  28          2HE       LYS  28 -19.850  -4.794 -10.547
  946   1HZ   LYS  28          1HZ       LYS  28 -22.047  -5.224  -9.604
  947   2HZ   LYS  28          2HZ       LYS  28 -22.196  -3.583  -9.187
  948   3HZ   LYS  28          3HZ       LYS  28 -22.110  -4.038 -10.819
  949    H    LYS  29           H        LYS  29 -16.014  -2.678  -8.619
  950    HA   LYS  29           HA       LYS  29 -14.669  -0.732  -7.032
  951   1HB   LYS  29          1HB       LYS  29 -15.208   0.812  -8.820
  952   2HB   LYS  29          2HB       LYS  29 -14.860  -0.757  -9.546
  953   1HG   LYS  29          1HG       LYS  29 -17.411  -1.184  -9.386
  954   2HG   LYS  29          2HG       LYS  29 -17.549   0.555  -9.122
  955   1HD   LYS  29          1HD       LYS  29 -16.105   0.788 -11.264
  956   2HD   LYS  29          2HD       LYS  29 -16.521  -0.902 -11.555
  957   1HE   LYS  29          1HE       LYS  29 -18.915  -0.347 -11.457
  958   2HE   LYS  29          2HE       LYS  29 -18.517   1.342 -11.138
  959   1HZ   LYS  29          1HZ       LYS  29 -17.075   0.837 -13.341
  960   2HZ   LYS  29          2HZ       LYS  29 -18.438  -0.139 -13.617
  961   3HZ   LYS  29          3HZ       LYS  29 -18.623   1.529 -13.351
  962    H    SER  30           H        SER  30 -18.128  -1.205  -7.725
  963    HA   SER  30           HA       SER  30 -19.132   1.122  -6.496
  964   1HB   SER  30          1HB       SER  30 -20.476  -0.529  -7.819
  965   2HB   SER  30          2HB       SER  30 -20.425  -1.618  -6.436
  966    HG   SER  30           HG       SER  30 -21.797   0.779  -6.803
  967    H    GLU  31           H        GLU  31 -18.245  -1.987  -5.017
  968    HA   GLU  31           HA       GLU  31 -19.110  -1.000  -2.391
  969   1HB   GLU  31          1HB       GLU  31 -17.828  -3.577  -3.329
  970   2HB   GLU  31          2HB       GLU  31 -17.930  -3.207  -1.608
  971   1HG   GLU  31          1HG       GLU  31 -19.868  -4.555  -2.368
  972   2HG   GLU  31          2HG       GLU  31 -20.368  -2.967  -1.784
  973    H    LEU  32           H        LEU  32 -16.139  -1.410  -4.217
  974    HA   LEU  32           HA       LEU  32 -14.279  -0.878  -2.104
  975   1HB   LEU  32          1HB       LEU  32 -13.845  -1.630  -4.576
  976   2HB   LEU  32          2HB       LEU  32 -13.906   0.087  -4.952
  977    HG   LEU  32           HG       LEU  32 -12.077  -1.092  -2.837
  978   1HD1  LEU  32          1HD1      LEU  32 -11.575  -0.503  -5.767
  979   2HD1  LEU  32          2HD1      LEU  32 -10.290  -0.778  -4.591
  980   3HD1  LEU  32          3HD1      LEU  32 -11.441  -2.063  -4.955
  981   1HD2  LEU  32          1HD2      LEU  32 -12.437   1.631  -4.090
  982   2HD2  LEU  32          2HD2      LEU  32 -12.202   1.205  -2.398
  983   3HD2  LEU  32          3HD2      LEU  32 -10.843   1.146  -3.511
  984    H    LYS  33           H        LYS  33 -15.935   1.348  -4.391
  985    HA   LYS  33           HA       LYS  33 -14.803   3.723  -3.451
  986   1HB   LYS  33          1HB       LYS  33 -16.581   3.293  -5.332
  987   2HB   LYS  33          2HB       LYS  33 -17.761   3.574  -4.055
  988   1HG   LYS  33          1HG       LYS  33 -15.534   5.493  -4.811
  989   2HG   LYS  33          2HG       LYS  33 -17.215   5.650  -5.319
  990   1HD   LYS  33          1HD       LYS  33 -17.740   5.527  -2.752
  991   2HD   LYS  33          2HD       LYS  33 -16.039   5.949  -2.562
  992   1HE   LYS  33          1HE       LYS  33 -16.526   7.874  -4.216
  993   2HE   LYS  33          2HE       LYS  33 -18.227   7.552  -3.880
  994   1HZ   LYS  33          1HZ       LYS  33 -16.199   8.059  -1.776
  995   2HZ   LYS  33          2HZ       LYS  33 -17.200   9.266  -2.431
  996   3HZ   LYS  33          3HZ       LYS  33 -17.881   7.963  -1.579
  997    H    GLU  34           H        GLU  34 -17.837   2.214  -2.304
  998    HA   GLU  34           HA       GLU  34 -18.405   3.918  -0.173
  999   1HB   GLU  34          1HB       GLU  34 -19.762   1.893  -0.889
 1000   2HB   GLU  34          2HB       GLU  34 -18.632   0.898   0.026
 1001   1HG   GLU  34          1HG       GLU  34 -20.083   3.234   1.286
 1002   2HG   GLU  34          2HG       GLU  34 -20.778   1.614   1.244
 1003    H    LEU  35           H        LEU  35 -15.936   1.369  -0.271
 1004    HA   LEU  35           HA       LEU  35 -15.247   1.550   2.539
 1005   1HB   LEU  35          1HB       LEU  35 -14.169   0.240   0.128
 1006   2HB   LEU  35          2HB       LEU  35 -12.886   0.820   1.184
 1007    HG   LEU  35           HG       LEU  35 -15.209  -0.772   2.288
 1008   1HD1  LEU  35          1HD1      LEU  35 -12.687  -1.786   0.958
 1009   2HD1  LEU  35          2HD1      LEU  35 -13.599  -2.754   2.117
 1010   3HD1  LEU  35          3HD1      LEU  35 -14.355  -2.239   0.609
 1011   1HD2  LEU  35          1HD2      LEU  35 -13.528   0.531   3.737
 1012   2HD2  LEU  35          2HD2      LEU  35 -13.731  -1.178   4.119
 1013   3HD2  LEU  35          3HD2      LEU  35 -12.325  -0.640   3.202
 1014    H    ILE  36           H        ILE  36 -14.185   3.344  -0.348
 1015    HA   ILE  36           HA       ILE  36 -12.101   4.850   0.935
 1016    HB   ILE  36           HB       ILE  36 -13.920   5.742  -1.314
 1017   1HG1  ILE  36          1HG1      ILE  36 -11.456   3.970  -1.322
 1018   2HG1  ILE  36          2HG1      ILE  36 -13.073   3.542  -1.875
 1019   1HG2  ILE  36          1HG2      ILE  36 -12.303   7.387  -0.205
 1020   2HG2  ILE  36          2HG2      ILE  36 -10.999   6.367  -0.813
 1021   3HG2  ILE  36          3HG2      ILE  36 -12.096   7.163  -1.941
 1022   1HD1  ILE  36          1HD1      ILE  36 -12.825   5.502  -3.538
 1023   2HD1  ILE  36          2HD1      ILE  36 -11.106   5.446  -3.144
 1024   3HD1  ILE  36          3HD1      ILE  36 -11.891   4.041  -3.865
 1025    H    ASN  37           H        ASN  37 -15.607   5.260   0.701
 1026    HA   ASN  37           HA       ASN  37 -15.717   7.935   1.708
 1027   1HB   ASN  37          1HB       ASN  37 -17.575   6.807   0.508
 1028   2HB   ASN  37          2HB       ASN  37 -17.822   5.768   1.912
 1029   1HD2  ASN  37          2HD2      ASN  37 -18.334   8.998   0.636
 1030   2HD2  ASN  37          1HD2      ASN  37 -19.206   9.592   1.966
 1031    H    ASN  38           H        ASN  38 -15.381   4.853   3.344
 1032    HA   ASN  38           HA       ASN  38 -15.716   6.247   5.992
 1033   1HB   ASN  38          1HB       ASN  38 -17.335   4.350   5.345
 1034   2HB   ASN  38          2HB       ASN  38 -15.957   3.269   5.543
 1035   1HD2  ASN  38          2HD2      ASN  38 -18.290   3.184   7.263
 1036   2HD2  ASN  38          1HD2      ASN  38 -17.794   3.622   8.826
 1037    H    GLU  39           H        GLU  39 -13.337   5.236   3.967
 1038    HA   GLU  39           HA       GLU  39 -11.561   4.398   6.249
 1039   1HB   GLU  39          1HB       GLU  39 -12.149   2.637   4.455
 1040   2HB   GLU  39          2HB       GLU  39 -11.131   3.585   3.373
 1041   1HG   GLU  39          1HG       GLU  39  -9.694   1.932   4.319
 1042   2HG   GLU  39          2HG       GLU  39  -9.319   3.428   5.176
 1043    H    LEU  40           H        LEU  40 -11.934   6.409   3.388
 1044    HA   LEU  40           HA       LEU  40  -9.254   7.651   3.965
 1045   1HB   LEU  40          1HB       LEU  40 -10.670   6.980   1.422
 1046   2HB   LEU  40          2HB       LEU  40  -9.783   8.498   1.435
 1047    HG   LEU  40           HG       LEU  40  -8.430   6.567   0.608
 1048   1HD1  LEU  40          1HD1      LEU  40  -7.554   8.630   2.087
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.111   7.325   3.189
 1050   3HD1  LEU  40          3HD1      LEU  40  -6.479   7.346   1.547
 1051   1HD2  LEU  40          1HD2      LEU  40  -9.588   4.980   2.315
 1052   2HD2  LEU  40          2HD2      LEU  40  -7.880   4.726   1.964
 1053   3HD2  LEU  40          3HD2      LEU  40  -8.361   5.550   3.445
 1054    H    SER  41           H        SER  41 -12.267   8.133   4.787
 1055    HA   SER  41           HA       SER  41 -12.857  10.777   3.766
 1056   1HB   SER  41          1HB       SER  41 -14.473  10.783   5.772
 1057   2HB   SER  41          2HB       SER  41 -14.721   9.545   4.547
 1058    HG   SER  41           HG       SER  41 -12.936   8.691   6.353
 1059    H    HIS  42           H        HIS  42 -10.943   9.566   6.437
 1060    HA   HIS  42           HA       HIS  42 -10.912  12.060   7.917
 1061   1HB   HIS  42          1HB       HIS  42  -9.023   9.690   7.985
 1062   2HB   HIS  42          2HB       HIS  42  -9.033  11.010   9.154
 1063    HD1  HIS  42           HD1      HIS  42 -10.717   7.840   8.307
 1064    HD2  HIS  42           HD2      HIS  42 -11.509  11.144  10.722
 1065    HE1  HIS  42           HE1      HIS  42 -12.586   7.152   9.871
 1066    H    PHE  43           H        PHE  43  -8.528  10.465   5.770
 1067    HA   PHE  43           HA       PHE  43  -6.651  12.633   5.871
 1068   1HB   PHE  43          1HB       PHE  43  -7.081  10.397   3.878
 1069   2HB   PHE  43          2HB       PHE  43  -5.764  11.562   3.735
 1070    HD1  PHE  43           HD1      PHE  43  -4.224  11.878   5.795
 1071    HD2  PHE  43           HD2      PHE  43  -6.843   8.511   5.280
 1072    HE1  PHE  43           HE1      PHE  43  -2.897  10.594   7.447
 1073    HE2  PHE  43           HE2      PHE  43  -5.514   7.227   6.935
 1074    HZ   PHE  43           HZ       PHE  43  -3.542   8.272   8.019
 1075    H    LEU  44           H        LEU  44  -9.617  12.217   4.158
 1076    HA   LEU  44           HA       LEU  44  -9.276  13.692   1.831
 1077   1HB   LEU  44          1HB       LEU  44 -11.413  12.667   2.382
 1078   2HB   LEU  44          2HB       LEU  44 -11.619  13.755   3.752
 1079    HG   LEU  44           HG       LEU  44 -11.792  15.678   2.268
 1080   1HD1  LEU  44          1HD1      LEU  44 -10.995  13.662   0.168
 1081   2HD1  LEU  44          2HD1      LEU  44 -11.904  15.106  -0.280
 1082   3HD1  LEU  44          3HD1      LEU  44 -10.320  15.262   0.474
 1083   1HD2  LEU  44          1HD2      LEU  44 -13.829  14.329   2.679
 1084   2HD2  LEU  44          2HD2      LEU  44 -13.861  15.080   1.083
 1085   3HD2  LEU  44          3HD2      LEU  44 -13.471  13.368   1.244
 1086    H    GLU  45           H        GLU  45  -9.298  14.885   5.130
 1087    HA   GLU  45           HA       GLU  45  -9.636  17.668   4.389
 1088   1HB   GLU  45          1HB       GLU  45 -10.152  16.747   6.663
 1089   2HB   GLU  45          2HB       GLU  45  -8.420  16.528   6.919
 1090   1HG   GLU  45          1HG       GLU  45  -8.008  18.885   6.760
 1091   2HG   GLU  45          2HG       GLU  45  -9.644  19.194   6.177
 1092    H    GLU  46           H        GLU  46  -6.847  15.574   5.023
 1093    HA   GLU  46           HA       GLU  46  -4.982  17.830   4.599
 1094   1HB   GLU  46          1HB       GLU  46  -4.442  14.891   5.110
 1095   2HB   GLU  46          2HB       GLU  46  -3.235  16.178   5.112
 1096   1HG   GLU  46          1HG       GLU  46  -4.588  17.312   6.927
 1097   2HG   GLU  46          2HG       GLU  46  -5.565  15.847   7.016
 1098    H    ILE  47           H        ILE  47  -6.295  17.649   2.272
 1099    HA   ILE  47           HA       ILE  47  -4.329  16.311   0.441
 1100    HB   ILE  47           HB       ILE  47  -7.354  16.367   0.222
 1101   1HG1  ILE  47          1HG1      ILE  47  -5.289  14.137   0.114
 1102   2HG1  ILE  47          2HG1      ILE  47  -6.284  14.527   1.514
 1103   1HG2  ILE  47          1HG2      ILE  47  -5.244  15.811  -1.888
 1104   2HG2  ILE  47          2HG2      ILE  47  -6.909  15.256  -2.041
 1105   3HG2  ILE  47          3HG2      ILE  47  -6.563  16.977  -1.971
 1106   1HD1  ILE  47          1HD1      ILE  47  -8.276  14.218  -0.210
 1107   2HD1  ILE  47          2HD1      ILE  47  -7.079  13.265  -1.085
 1108   3HD1  ILE  47          3HD1      ILE  47  -7.531  12.814   0.556
 1109    H    LYS  48           H        LYS  48  -4.257  17.404  -1.721
 1110    HA   LYS  48           HA       LYS  48  -5.219  20.227  -1.701
 1111   1HB   LYS  48          1HB       LYS  48  -2.949  20.293  -0.754
 1112   2HB   LYS  48          2HB       LYS  48  -2.336  19.392  -2.142
 1113   1HG   LYS  48          1HG       LYS  48  -2.843  21.182  -3.647
 1114   2HG   LYS  48          2HG       LYS  48  -3.796  22.026  -2.426
 1115   1HD   LYS  48          1HD       LYS  48  -1.863  22.587  -1.154
 1116   2HD   LYS  48          2HD       LYS  48  -0.855  21.447  -2.045
 1117   1HE   LYS  48          1HE       LYS  48  -0.960  22.787  -4.039
 1118   2HE   LYS  48          2HE       LYS  48  -2.197  23.831  -3.340
 1119   1HZ   LYS  48          1HZ       LYS  48   0.243  23.601  -1.799
 1120   2HZ   LYS  48          2HZ       LYS  48   0.417  24.374  -3.299
 1121   3HZ   LYS  48          3HZ       LYS  48  -0.692  24.973  -2.160
 1122    H    GLU  49           H        GLU  49  -3.473  17.707  -3.569
 1123    HA   GLU  49           HA       GLU  49  -4.074  18.977  -6.090
 1124   1HB   GLU  49          1HB       GLU  49  -3.457  16.037  -5.710
 1125   2HB   GLU  49          2HB       GLU  49  -3.119  17.043  -7.118
 1126   1HG   GLU  49          1HG       GLU  49  -1.848  17.354  -4.381
 1127   2HG   GLU  49          2HG       GLU  49  -1.067  16.674  -5.809
 1128    H    GLN  50           H        GLN  50  -6.465  19.137  -5.084
 1129    HA   GLN  50           HA       GLN  50  -8.269  17.075  -4.920
 1130   1HB   GLN  50          1HB       GLN  50  -8.620  19.792  -6.197
 1131   2HB   GLN  50          2HB       GLN  50  -9.967  18.690  -5.908
 1132   1HG   GLN  50          1HG       GLN  50  -8.049  19.562  -3.733
 1133   2HG   GLN  50          2HG       GLN  50  -9.569  20.390  -4.067
 1134   1HE2  GLN  50          2HE2      GLN  50 -11.583  18.900  -4.016
 1135   2HE2  GLN  50          1HE2      GLN  50 -11.590  17.646  -2.872
 1136    H    GLU  51           H        GLU  51  -6.731  18.260  -7.847
 1137    HA   GLU  51           HA       GLU  51  -8.566  16.932  -9.665
 1138   1HB   GLU  51          1HB       GLU  51  -6.735  17.341 -11.367
 1139   2HB   GLU  51          2HB       GLU  51  -7.272  18.797 -10.530
 1140   1HG   GLU  51          1HG       GLU  51  -5.372  18.637  -8.985
 1141   2HG   GLU  51          2HG       GLU  51  -4.844  17.147  -9.768
 1142    H    VAL  52           H        VAL  52  -5.845  15.837  -7.798
 1143    HA   VAL  52           HA       VAL  52  -5.363  13.466  -9.453
 1144    HB   VAL  52           HB       VAL  52  -4.640  14.190  -6.594
 1145   1HG1  VAL  52          1HG1      VAL  52  -4.105  11.676  -8.191
 1146   2HG1  VAL  52          2HG1      VAL  52  -3.110  12.148  -6.813
 1147   3HG1  VAL  52          3HG1      VAL  52  -4.826  11.808  -6.588
 1148   1HG2  VAL  52          1HG2      VAL  52  -3.513  15.306  -8.628
 1149   2HG2  VAL  52          2HG2      VAL  52  -2.451  14.554  -7.438
 1150   3HG2  VAL  52          3HG2      VAL  52  -2.807  13.723  -8.952
 1151    H    VAL  53           H        VAL  53  -7.126  14.149  -6.390
 1152    HA   VAL  53           HA       VAL  53  -8.152  11.501  -6.115
 1153    HB   VAL  53           HB       VAL  53  -9.434  14.101  -5.222
 1154   1HG1  VAL  53          1HG1      VAL  53  -9.724  11.215  -4.349
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.322  12.577  -3.403
 1156   3HG1  VAL  53          3HG1      VAL  53 -10.977  12.265  -5.010
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.374  12.317  -3.888
 1158   2HG2  VAL  53          2HG2      VAL  53  -7.135  13.982  -4.418
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.229  13.630  -3.081
 1160    H    ASP  54           H        ASP  54  -9.269  14.350  -7.871
 1161    HA   ASP  54           HA       ASP  54 -11.878  13.501  -8.545
 1162   1HB   ASP  54          1HB       ASP  54 -10.974  15.768  -9.020
 1163   2HB   ASP  54          2HB       ASP  54  -9.949  15.077 -10.278
 1164    H    LYS  55           H        LYS  55  -8.775  12.869 -10.207
 1165    HA   LYS  55           HA       LYS  55 -10.032  11.307 -12.292
 1166   1HB   LYS  55          1HB       LYS  55  -7.174  11.612 -11.351
 1167   2HB   LYS  55          2HB       LYS  55  -7.602  10.475 -12.631
 1168   1HG   LYS  55          1HG       LYS  55  -8.497  12.251 -14.005
 1169   2HG   LYS  55          2HG       LYS  55  -8.316  13.419 -12.696
 1170   1HD   LYS  55          1HD       LYS  55  -5.871  13.127 -12.760
 1171   2HD   LYS  55          2HD       LYS  55  -6.042  11.944 -14.058
 1172   1HE   LYS  55          1HE       LYS  55  -7.044  13.647 -15.510
 1173   2HE   LYS  55          2HE       LYS  55  -6.951  14.834 -14.210
 1174   1HZ   LYS  55          1HZ       LYS  55  -4.457  14.181 -14.224
 1175   2HZ   LYS  55          2HZ       LYS  55  -4.785  13.647 -15.803
 1176   3HZ   LYS  55          3HZ       LYS  55  -5.046  15.272 -15.381
 1177    H    VAL  56           H        VAL  56  -8.931  10.546  -9.048
 1178    HA   VAL  56           HA       VAL  56  -8.761   7.682  -9.406
 1179    HB   VAL  56           HB       VAL  56  -9.364   9.408  -6.986
 1180   1HG1  VAL  56          1HG1      VAL  56  -8.997   6.419  -7.270
 1181   2HG1  VAL  56          2HG1