*HEADER   CYTOKINE                                15-NOV-97   1SDF    
*TITLE    SOLUTION STRUCTURE OF STROMAL CELL-DERIVED FACTOR-1 (SDF-1),
*TITLE   2 NMR, MINIMIZED AVERAGE STRUCTURE                           
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: STROMAL CELL-DERIVED FACTOR-1;                   
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 SYNONYM: SDF;                                              
*COMPND  5 ENGINEERED: YES;                                           
*COMPND  6 BIOLOGICAL_UNIT: MONOMER                                   
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 SYNTHETIC: YES                                             
*KEYWDS   CYTOKINE, CHEMOKINES, PROTEIN SYNTHESIS, STROMAL            
*KEYWDS  2 CELL-DERIVED FACTOR-1/G-COUPLED RECEPTORS, SOLUTION        
*KEYWDS  3 STRUCTURE                                                  
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   M.P.CRUMP,K.RAJARATHNAM,I.CLARK-LEWIS,B.D.SYKES             
*REVDAT  1   28-JAN-98 1SDF    0                                      
 

! The restraints are represented by soft square-well potentials with the
! upper (u) and lower (l) limits given by u=i+k and l=i-j where the numbers
! are entered in the order i,j,k.

! Corrections of 0.5 A are added to distance restraints involving methyl
! protons. Appropriate pseudo atom corrections are applied for 
! non-stereospecifically assigned methylene and methyl protons 
! (Wuthrich et al., J. Mol. Biol. 169, 949-961 (1983)]. Restraints
! involving aromatic protons are treated with R-6 averaging as implemented
! in X-PLOR 3.1. 

clas hbond

!H-BONDS 

assign (resid 19 and name O )(resid 23 and name HN ) 2.2 0.4 0.5
assign (resid 19 and name O )(resid 23 and name N  ) 3.3 1.5 0.5
assign (resid 22 and name O )(resid 43 and name HN ) 2.2 0.5 0.5
assign (resid 22 and name O )(resid 43 and name N  ) 3.3 1.5 0.5
assign (resid 25 and name O )(resid 41 and name HN ) 2.2 0.4 0.2
assign (resid 25 and name O )(resid 41 and name N  ) 3.3 1.5 0.2
assign (resid 27 and name O )(resid 39 and name HN ) 2.2 0.4 0.2
assign (resid 27 and name O )(resid 39 and name N  ) 3.3 1.5 0.2
assign (resid 37 and name O )(resid 29 and name HN ) 2.2 0.4 0.2
assign (resid 37 and name O )(resid 29 and name N  ) 3.3 1.5 0.2
assign (resid 39 and name O )(resid 27 and name HN ) 2.2 0.4 0.2
assign (resid 39 and name O )(resid 27 and name N  ) 3.3 1.5 0.2
assign (resid 41 and name O )(resid 25 and name HN ) 2.2 0.4 0.2
assign (resid 41 and name O )(resid 25 and name N  ) 3.3 1.5 0.2
assign (resid 40 and name O )(resid 49 and name HN ) 2.2 0.4 0.2
assign (resid 40 and name O )(resid 49 and name N  ) 3.3 1.5 0.2
assign (resid 42 and name O )(resid 47 and name HN ) 2.2 0.4 0.2
assign (resid 42 and name O )(resid 47 and name N  ) 3.3 1.5 0.2
assign (resid 47 and name O )(resid 42 and name HN ) 2.2 0.4 0.2
assign (resid 47 and name O )(resid 42 and name N  ) 3.3 1.5 0.2
assign (resid 38 and name O )(resid 51 and name HN ) 2.2 0.4 0.2
assign (resid 38 and name O )(resid 51 and name N  ) 3.3 1.5 0.2
assign (resid 49 and name O )(resid 40 and name HN ) 2.2 0.4 0.2
assign (resid 49 and name O )(resid 40 and name N  ) 3.3 1.5 0.2
assign (resid 55 and name O )(resid 59 and name HN ) 2.2 0.4 0.2
assign (resid 55 and name O )(resid 59 and name N  ) 3.3 1.5 0.2
assign (resid 57 and name O )(resid 61 and name HN ) 2.2 0.4 0.2
assign (resid 57 and name O )(resid 61 and name N  ) 3.3 1.5 0.2
assign (resid 58 and name O )(resid 62 and name HN ) 2.2 0.4 0.2
assign (resid 58 and name O )(resid 62 and name N  ) 3.3 1.5 0.2
assign (resid 59 and name O )(resid 63 and name HN ) 2.2 0.4 0.2
assign (resid 59 and name O )(resid 63 and name N  ) 3.3 1.5 0.2

! Turns

assign (resid 52 and name O )(resid 55 and name HN ) 2.2 1.5 0.3
assign (resid 52 and name O )(resid 55 and name N  ) 3.3 0.5 0.3

clas long

! Long Range (|i-j|>5) 

!  C9
assign (resid 9 and name HB1 )(resid 37 and name HB* )4.0 2.2 1.5
!  P10
assign (resid 10 and name HD1 )(resid 31 and name HG2*)3.0 1.2 1.5
!  C11
assign (resid 11 and name HB1)(resid 50 and name HB2 )3.5 1.7 0.5
assign (resid 11 and name HB2)(resid 50 and name HB2 )5.0 3.2 0.5
!  F14
assign (resid 14 and name HA )(resid 50 and name HB1) 3.5 1.7 0.5
assign (resid 14 and name HA )(resid 50 and name HB2) 3.5 1.7 0.5
assign (resid 14 and name HB*)(resid 52 and name HB2) 3.5 1.7 0.5
assign (resid 14 and name HB*)(resid 50 and name HN ) 4.5 1.7 1.5
assign (resid 14 and name HB*)(resid 52 and name HN ) 3.5 2.2 1.5
assign (resid 14 and name HZ )(resid 50 and name HB1) 3.5 2.2 0.5
assign (resid 14 and name HB*)(resid 53 and name HD*) 4.5 3.2 2.0
!  E15
assign (resid 15 and name HN )(resid 52 and name HN ) 4.5 2.7 0.5
assign (resid 15 and name HN )(resid 52 and name HB*) 4.5 2.7 1.5
assign (resid 15 and name HN )(resid 50 and name HB2) 3.5 1.7 0.5
assign (resid 15 and name HN )(resid 50 and name HB1) 4.5 2.7 0.5
!  S16
assign (resid 16 and name HA )(resid 52 and name HA ) 4.5 2.7 0.5
assign (resid 16 and name HA )(resid 52 and name HN ) 3.5 1.7 0.5
assign (resid 16 and name HA )(resid 52 and name HB1) 3.0 1.2 0.5
assign (resid 16 and name HA )(resid 52 and name HB2) 3.0 1.2 0.5
assign (resid 16 and name HB*)(resid 55 and name HN ) 4.5 1.7 1.5
assign (resid 16 and name HB1)(resid 55 and name HD*) 4.5 1.7 2.4
assign (resid 16 and name HB2)(resid 55 and name HD*) 4.5 1.7 2.4
assign (resid 16 and name HA )(resid 55 and name HG ) 5.0 3.2 0.5
assign (resid 16 and name HA )(resid 55 and name HD1*) 4.5 2.7 1.5
assign (resid 16 and name HA )(resid 55 and name HD2*) 4.5 2.7 1.5
!  V18
assign (resid 18 and name HN )(resid 55 and name HD*) 5.0 3.2 2.5
!  N22
assign (resid 22 and name HD22)(resid 19 and name HB* )3.5 1.7 1.5
assign (resid 22 and name HD22)(resid 42 and name HD1*)3.5 1.7 1.0
assign (resid 22 and name HD22)(resid 42 and name HD2*)3.5 1.7 1.0
assign (resid 22 and name HD22)(resid 42 and name HB1 )3.5 1.7 0.5
!  V23
assign (resid 23 and name HA )(resid 43 and name HN) 3.0 1.2 0.5
assign (resid 23 and name HA )(resid 42 and name HA) 2.4 0.6 0.5
assign (resid 23 and name HN )(resid 43 and name HN) 4.5 2.7 0.5
assign (resid 23 and name HA )(resid 42 and name HD2*)3.0 1.2 1.0
!  K24
assign (resid 24 and name HN )(resid 41 and name HN) 3.5 1.7 0.5
assign (resid 24 and name HN )(resid 43 and name HN) 3.5 1.7 0.5
assign (resid 24 and name HA )(resid 43 and name HG*)3.5 1.7 1.5
!  H25
assign (resid 25 and name HN )(resid 41 and name HN) 3.0 1.2 0.5
!  L26
assign (resid 26 and name HA )(resid 40 and name HA) 2.4 0.6 0.5
assign (resid 26 and name HA )(resid 41 and name HN) 3.5 1.7 0.5
assign (resid 26 and name HD2*)(resid 39 and name HN)4.5 2.7 1.5
assign (resid 26 and name HD2*)(resid 40 and name HA) 3.0 1.2 1.0 
assign (resid 26 and name HD2*)(resid 40 and name HB*)3.0 1.2 1.0
assign (resid 26 and name HD1*)(resid 38 and name HG2*)3.5 1.7 1.5
assign (resid 26 and name HD2*)(resid 58 and name HD1*)4.5 2.7 1.5
assign (resid 26 and name HD1*)(resid 58 and name HD2*)3.5 1.7 1.5
!  K27
assign (resid 27 and name HN )(resid 39 and name HN) 3.5 1.7 0.5
assign (resid 27 and name HN )(resid 41 and name HN) 4.5 2.7 0.5
!  I28
assign (resid 28 and name HA  )(resid 38 and name HA) 2.4 0.7 0.5
assign (resid 28 and name HG11)(resid 39 and name HN) 4.5 2.2 0.5
assign (resid 28 and name HG12)(resid 39 and name HN) 4.5 2.2 0.5
assign (resid 28 and name HG2*)(resid 36 and name HA) 3.0 1.2 1.0
assign (resid 28 and name HG2*)(resid 38 and name HA) 4.5 2.7 1.0
assign (resid 28 and name HD* )(resid 38 and name HA) 4.0 2.2 1.0
!  N30
assign (resid 30 and name HA  )(resid 36 and name HD1*)3.0 1.2 2.5
assign (resid 30 and name HA  )(resid 36 and name HA  )3.0 1.2 0.5
!  T31
assign (resid 31 and name HG2*)(resid  9 and name HA  )3.5 1.7 1.5
!  C34
assign (resid 34 and name HB2 )(resid 10 and name HD* )3.5 1.7 1.5
assign (resid 34 and name HB1 )(resid 10 and name HD* )4.5 2.7 1.5
assign (resid 34 and name HB1 )(resid 37 and name HG1 )3.5 1.7 0.5
assign (resid 34 and name HB1 )(resid 37 and name HG2 )3.5 1.7 0.5
!  Q37
assign (resid 37 and name HG1 )(resid 11 and name HB2) 3.5 1.7 0.5
assign (resid 37 and name HG2 )(resid 11 and name HB2) 3.5 1.7 0.5
assign (resid 37 and name HB* )(resid 11 and name HB2) 3.5 1.7 0.5
assign (resid 37 and name HE21)(resid 10 and name HD*) 3.5 1.7 1.5
assign (resid 37 and name HE22)(resid 10 and name HD*) 3.5 1.7 1.5
assign (resid 37 and name HE21)(resid  9 and name HB2) 4.5 2.7 1.0
assign (resid 37 and name HE22)(resid  9 and name HB2) 4.5 2.7 1.0
assign (resid 37 and name HG1 )(resid  9 and name HB1) 4.5 2.7 0.5
assign (resid 37 and name HG2 )(resid  9 and name HB1) 4.5 2.7 0.5
!  I38
assign (resid 38 and name HD*)(resid 53 and name HA) 3.0 1.2 1.0
assign (resid 38 and name HD*)(resid 53 and name HB1)3.0 1.2 1.0
!  V39
assign (resid 39 and name HA )(resid 49 and name HN) 5.0 3.2 0.5
assign (resid 39 and name HB )(resid 50 and name HA) 4.5 2.7 0.5
assign (resid 39 and name HA )(resid 50 and name HA) 2.4 0.6 0.5
assign (resid 39 and name HA )(resid 51 and name HN) 3.0 1.2 0.5
assign (resid 39 and name HG1*)(resid 50 and name HA) 3.0 1.2 2.5
!  A40
assign (resid 40 and name HA )(resid 27 and name HN) 3.0 1.2 0.5
assign (resid 40 and name HN )(resid 49 and name HN) 3.0 1.2 0.5
assign (resid 40 and name HN )(resid 51 and name HN) 5.0 1.2 0.5
assign (resid 40 and name HB*)(resid 51 and name HD*)2.4 0.7 1.5
assign (resid 40 and name HB*)(resid 26 and name HA) 3.0 1.2 1.0
assign (resid 40 and name HB*)(resid 49 and name HN) 3.0 1.2 1.0
assign (resid 40 and name HB*)(resid 50 and name HA) 4.5 2.7 1.0
!  R41
assign (resid 41 and name HA )(resid 48 and name HA) 2.4 0.6 0.5
assign (resid 41 and name HA )(resid 49 and name HN) 3.0 1.2 0.5
assign (resid 41 and name HB*)(resid 49 and name HN) 3.5 1.7 1.5
assign (resid 41 and name HG*)(resid 48 and name HA) 4.5 2.7 1.5
assign (resid 41 and name HD*)(resid 48 and name HA) 3.5 1.7 1.5
!  L42
assign (resid 42 and name HA )(resid 24 and name HN) 3.0 1.2 0.5
assign (resid 42 and name HA )(resid 23 and name HG2*)3.5 1.7 1.5
assign (resid 42 and name HA )(resid 23 and name HG1*)3.5 1.7 1.5
assign (resid 42 and name HN )(resid 47 and name HN) 3.5 1.7 0.5
assign (resid 42 and name HD1*)(resid 47 and name HN) 4.5 2.7 1.5
assign (resid 42 and name HN )(resid 49 and name HG1*)3.5 1.7 1.5
assign (resid 42 and name HN )(resid 49 and name HG2*)3.5 1.7 1.5
assign (resid 42 and name HN )(resid 48 and name HA) 3.5 1.7 0.5
!  K43
assign (resid 43 and name HN  )(resid 22 and name HB1)4.5 2.7 0.5
assign (resid 43 and name HN  )(resid 22 and name HB2)3.5 1.7 0.5
assign (resid 43 and name HB1 )(resid 22 and name HA) 3.5 1.7 0.5
assign (resid 43 and name HB2 )(resid 22 and name HA) 3.5 1.7 0.5
assign (resid 43 and name HG* )(resid 22 and name HA) 3.5 1.7 1.5
!  Q48
assign (resid 48 and name HG1)(resid 41 and name HA) 4.0 2.2 0.5
assign (resid 48 and name HG2)(resid 41 and name HA) 4.0 2.2 0.5
assign (resid 48 and name HE21)(resid 39 and name HG1*)3.0 1.7 1.5
assign (resid 48 and name HB1)(resid 41 and name HA) 5.0 3.2 0.5
assign (resid 48 and name HB2)(resid 41 and name HA) 5.0 3.2 0.5
!  V49
assign (resid 49 and name HG*)(resid 40 and name HN) 3.0 1.2 2.5
assign (resid 49 and name HG1*)(resid 15 and name HN)4.0 2.2 1.5
assign (resid 49 and name HG2*)(resid 15 and name HN)4.0 2.2 1.5
!  C50
assign (resid 50 and name HA )(resid 40 and name HN) 3.0 1.2 0.5
assign (resid 50 and name HB1)(resid 15 and name HN) 4.5 2.7 0.5
assign (resid 50 and name HB2)(resid 15 and name HN) 3.5 2.7 0.5
!  I51
assign (resid 51 and name HD1*)(resid 41 and name HN  ) 4.5 2.7 1.5
assign (resid 51 and name HD1*)(resid 58 and name HG1*) 3.0 1.2 1.5
assign (resid 51 and name HD1*)(resid 58 and name HD1*) 2.4 1.0 1.5
assign (resid 51 and name HB  )(resid 58 and name HD1*) 3.0 1.2 2.0
assign (resid 51 and name HG2*)(resid 58 and name HG1*) 3.5 1.7 2.0
assign (resid 51 and name HG2*)(resid 58 and name HD1*) 3.5 1.7 1.5
assign (resid 51 and name HG12)(resid 58 and name HD1*) 3.5 1.7 1.0
assign (resid 51 and name HB  )(resid 58 and name HG2*) 4.5 2.7 1.5  
!  W57
assign (resid 57 and name HD1 )(resid 19 and name HA) 2.4 0.6 0.5
assign (resid 57 and name HD1 )(resid 19 and name HB*)3.5 1.0 1.5
assign (resid 57 and name HD1 )(resid 20 and name HB2)4.5 2.7 0.5
assign (resid 57 and name HE1 )(resid 19 and name HA )3.0 1.2 0.5
assign (resid 57 and name HE1 )(resid 19 and name HB*)3.5 1.7 1.0
assign (resid 57 and name HE1 )(resid 18 and name HG1*)3.5 1.7 1.0
assign (resid 57 and name HE1 )(resid 18 and name HG2*)5.5 3.7 1.5
assign (resid 57 and name HE1 )(resid 51 and name HD1*)4.5 2.7 1.0
assign (resid 57 and name HZ2 )(resid 20 and name HA )3.5 1.7 0.5
assign (resid 57 and name HZ2 )(resid 20 and name HB2)4.5 2.7 0.5
assign (resid 57 and name HZ2 )(resid 18 and name HG2*)4.5 2.7 1.0
assign (resid 57 and name HZ2 )(resid 18 and name HG1*)3.5 1.7 1.0
assign (resid 57 and name HZ2 )(resid 51 and name HG2*)3.5 1.7 1.0
assign (resid 57 and name HZ2 )(resid 51 and name HD*)3.0 1.2 1.0
assign (resid 57 and name HZ2 )(resid 18 and name HB )4.5 2.7 0.5
assign (resid 57 and name HZ2 )(resid 19 and name HB*)5.5 3.2 1.0
assign (resid 57 and name HZ2 )(resid 19 and name HA )3.5 1.7 0.5
assign (resid 57 and name HZ2 )(resid 23 and name HG1*)3.5 1.7 1.0
assign (resid 57 and name HH2 )(resid 20 and name HA )4.5 2.7 0.5
assign (resid 57 and name HH2 )(resid 23 and name HB )4.5 2.7 0.5
assign (resid 57 and name HH2 )(resid 23 and name HG1*)3.0 1.2 1.0
assign (resid 57 and name HH2 )(resid 23 and name HG2*)3.5 1.7 1.0
assign (resid 57 and name HZ3 )(resid 23 and name HG*)4.5 2.7 2.5
assign (resid 57 and name HZ3 )(resid 20 and name HA )4.5 2.7 0.5
assign (resid 57 and name HZ3 )(resid 20 and name HD*)4.5 2.7 1.5
assign (resid 57 and name HZ3 )(resid 26 and name HD1*)3.5 1.7 1.0
assign (resid 57 and name HZ3 )(resid 26 and name HD2*)3.5 1.7 1.0
assign (resid 57 and name HZ3 )(resid 26 and name HB* )4.5 2.7 1.5
assign (resid 57 and name HH2 )(resid 18 and name HG1*)4.5 2.7 1.0
assign (resid 57 and name HH2 )(resid 26 and name HD1*)3.5 1.7 1.0
assign (resid 57 and name HH2 )(resid 26 and name HD2*)3.5 1.7 1.0
assign (resid 57 and name HH2 )(resid 51 and name HG2*)3.5 1.7 1.0
assign (resid 57 and name HH2 )(resid 51 and name HD1*)3.0 1.2 1.0
assign (resid 57 and name HE3 )(resid 20 and name HD*)3.5 1.7 1.5
assign (resid 57 and name HE3 )(resid 20 and name HA )4.5 2.7 0.5
assign (resid 57 and name HE3 )(resid 20 and name HB2)3.5 1.7 0.5
assign (resid 57 and name HE3 )(resid 20 and name HB1)3.5 1.7 0.5
assign (resid 57 and name HE3 )(resid 26 and name HD1*) 5.5 3.7 1.5
assign (resid 57 and name HE3 )(resid 26 and name HD2*) 5.5 3.7 1.5

clas average

! Long Range nOe Restraints from Aromatic Residues.
! R-6 averaging applied.

!F14
assign (resid 14 and name HB* )(resid 52 and name HA ) 3.0 1.2 1.0
assign (resid 14 and name HD* )(resid 50 and name HA ) 4.5 2.7 1.0
assign (resid 14 and name HD* )(resid 50 and name HB1) 3.0 1.2 1.0
assign (resid 14 and name HD* )(resid 50 and name HB2) 3.0 1.2 1.0
assign (resid 14 and name HD* )(resid 52 and name HA ) 3.5 1.7 1.0
assign (resid 14 and name HD* )(resid 52 and name HB2) 3.5 1.7 1.0
assign (resid 14 and name HD* )(resid 51 and name HA ) 3.5 1.7 0.5
assign (resid 14 and name HB* )(resid 53 and name HD1) 4.5 2.7 1.0 
assign (resid 14 and name HB* )(resid 53 and name HD2) 4.5 2.7 1.0 
assign (resid 14 and name HD* )(resid 53 and name HD1) 4.5 2.7 1.0
assign (resid 14 and name HD* )(resid 53 and name HD2) 4.5 2.7 1.0
assign (resid 14 and name HE* )(resid 53 and name HD1) 4.5 2.7 1.0
assign (resid 14 and name HE* )(resid 53 and name HD2) 4.5 2.7 1.0
assign (resid 14 and name HZ  )(resid 53 and name HD1) 5.5 3.2 1.0
assign (resid 14 and name HZ  )(resid 53 and name HD2) 5.5 3.2 1.0
assign (resid 14 and name HE* )(resid 50 and name HB1) 3.0 1.2 1.0
assign (resid 14 and name HE* )(resid 50 and name HB2) 3.5 1.7 1.0
assign (resid 14 and name HE* )(resid 52 and name HA ) 3.5 1.7 1.0
assign (resid 14 and name HD* )(resid 51 and name HA ) 3.5 1.7 1.0
assign (resid 14 and name HE* )(resid 52 and name HB2) 5.5 3.7 1.0
!Y61
assign (resid 61 and name HD* )(resid 26 and name HD2*)4.5 2.7 1.0
assign (resid 61 and name HD* )(resid 26 and name HD1*)3.5 1.7 1.0
assign (resid 61 and name HD* )(resid 38 and name HD1*)4.5 2.7 1.0
assign (resid 61 and name HE* )(resid 26 and name HD2*)4.5 2.7 1.0
assign (resid 61 and name HE* )(resid 26 and name HD1*)3.5 1.7 1.0
assign (resid 61 and name HE* )(resid 38 and name HD1*)4.5 2.7 1.5
assign (resid 61 and name HD* )(resid 57 and name HZ3 )3.5 1.7 1.0

clas seqaverage

! Sequential nOes to aromatics.
! R-6 averaging applied.

assign (resid  7 and name HD* )(resid  8 and name HN ) 5.0 3.2 1.0
assign (resid 13 and name HD* )(resid 12 and name HB*) 2.4 0.8 1.5
assign (resid 14 and name HD* )(resid 15 and name HN ) 3.5 1.7 1.5
assign (resid 14 and name HE* )(resid 15 and name HN ) 5.0 3.2 1.5
assign (resid 61 and name HD* )(resid 62 and name HN ) 4.0 2.2 1.0
assign (resid 61 and name HD* )(resid 62 and name HA ) 3.5 1.7 1.0
assign (resid 61 and name HD* )(resid 62 and name HB2) 3.5 1.7 1.0
assign (resid 61 and name HD* )(resid 62 and name HD*) 3.5 1.7 3.0
assign (resid 61 and name HE* )(resid 62 and name HD*) 3.5 1.7 3.0

clas shortaverage

! Short Range nOes to aromatics.
! R-6 averaging applied.

assign (resid 61 and name HD* )(resid 58 and name HA ) 3.5 1.7 1.0
assign (resid 61 and name HD* )(resid 58 and name HD*) 3.5 1.7 1.0
assign (resid 61 and name HD* )(resid 58 and name HG2*)3.5 1.7 1.0
assign (resid 61 and name HE* )(resid 58 and name HD*) 3.5 1.7 1.0
assign (resid 61 and name HE* )(resid 58 and name HG2*)3.5 1.7 1.0
assign (resid 61 and name HD* )(resid 64 and name HN ) 4.5 2.7 1.0
assign (resid 61 and name HD* )(resid 65 and name HB*) 3.5 1.7 1.0
assign (resid 61 and name HE* )(resid 65 and name HB*) 3.5 2.2 1.5
assign (resid 61 and name HE* )(resid 64 and name HD*)5.0 3.2 1.0
assign (resid 61 and name HD* )(resid 64 and name HD*)5.0 3.2 1.0

! Sequential (|i-j|=1)
 
! NH(i)-NH(i+1)

assign (resid  7 and name HN )(resid  8 and name HN ) 4.0 2.2 0.5
assign (resid 12 and name HN )(resid 13 and name HN ) 2.4 0.6 0.5 
assign (resid 13 and name HN )(resid 14 and name HN ) 4.0 2.2 0.5 
assign (resid 15 and name HN )(resid 16 and name HN ) 5.0 3.2 0.5 
assign (resid 18 and name HN )(resid 19 and name HN ) 4.0 2.2 0.5 
assign (resid 19 and name HN )(resid 20 and name HN ) 3.9 2.1 0.3 
assign (resid 20 and name HN )(resid 21 and name HN ) 3.0 1.2 0.3
assign (resid 21 and name HN )(resid 22 and name HN ) 2.4 0.6 0.5 
assign (resid 22 and name HN )(resid 23 and name HN ) 2.4 0.6 0.3 
assign (resid 23 and name HN )(resid 24 and name HN ) 4.5 2.7 0.5 
assign (resid 24 and name HN )(resid 25 and name HN ) 2.4 0.6 0.5 
assign (resid 25 and name HN )(resid 26 and name HN ) 4.5 2.7 0.5
assign (resid 26 and name HN )(resid 27 and name HN ) 4.5 2.7 0.5
assign (resid 27 and name HN )(resid 28 and name HN ) 4.5 2.7 0.5 
assign (resid 28 and name HN )(resid 29 and name HN ) 4.5 2.7 0.5 
assign (resid 30 and name HN )(resid 31 and name HN ) 4.5 2.7 0.5 
assign (resid 33 and name HN )(resid 34 and name HN ) 2.4 0.6 0.5 
assign (resid 34 and name HN )(resid 35 and name HN ) 4.5 2.7 0.5 
assign (resid 35 and name HN )(resid 36 and name HN ) 4.5 2.7 0.5 
assign (resid 36 and name HN )(resid 37 and name HN ) 4.5 2.7 0.5 
assign (resid 37 and name HN )(resid 38 and name HN ) 4.5 2.7 0.5 
assign (resid 38 and name HN )(resid 39 and name HN ) 4.5 2.7 0.5 
assign (resid 39 and name HN )(resid 40 and name HN ) 4.5 2.7 0.5 
assign (resid 40 and name HN )(resid 41 and name HN ) 4.5 2.7 0.5 
assign (resid 42 and name HN )(resid 43 and name HN ) 4.5 2.7 0.5
assign (resid 43 and name HN )(resid 44 and name HN ) 2.4 0.6 0.5 
assign (resid 44 and name HN )(resid 45 and name HN ) 3.0 1.2 0.5 
assign (resid 45 and name HN )(resid 46 and name HN ) 3.0 1.2 0.5 
assign (resid 46 and name HN )(resid 47 and name HN ) 3.0 1.2 0.5 
assign (resid 47 and name HN )(resid 48 and name HN ) 4.5 2.4 0.5 
assign (resid 48 and name HN )(resid 49 and name HN ) 4.5 2.4 0.5
assign (resid 49 and name HN )(resid 50 and name HN ) 4.5 2.4 0.5
assign (resid 50 and name HN )(resid 51 and name HN ) 4.5 2.4 0.5
assign (resid 51 and name HN )(resid 52 and name HN ) 4.5 2.4 0.5
assign (resid 54 and name HN )(resid 55 and name HN ) 2.4 0.6 0.3 
assign (resid 55 and name HN )(resid 56 and name HN ) 4.5 2.7 0.5 
assign (resid 56 and name HN )(resid 57 and name HN ) 3.0 1.2 0.5 
assign (resid 57 and name HN )(resid 58 and name HN ) 3.0 1.2 0.5 
assign (resid 58 and name HN )(resid 59 and name HN ) 2.4 0.6 0.3 
assign (resid 59 and name HN )(resid 60 and name HN ) 2.4 0.6 0.3
assign (resid 60 and name HN )(resid 61 and name HN ) 2.4 0.6 0.3 
assign (resid 61 and name HN )(resid 62 and name HN ) 2.4 0.6 0.3 
assign (resid 62 and name HN )(resid 63 and name HN ) 2.4 0.6 0.3 
assign (resid 63 and name HN )(resid 64 and name HN ) 2.4 0.6 0.5 
assign (resid 64 and name HN )(resid 65 and name HN ) 2.4 0.6 0.5 
assign (resid 65 and name HN )(resid 66 and name HN ) 3.0 1.2 0.5 

! HA(i)-NH(i+1)

assign (resid  2 and name HA )(resid  3 and name HN ) 2.4 0.6 1.0
assign (resid  3 and name HA )(resid  4 and name HN ) 2.4 0.6 1.0
assign (resid  4 and name HA )(resid  5 and name HN ) 2.4 0.6 1.0
assign (resid  5 and name HA )(resid  6 and name HN ) 2.4 0.6 1.0
assign (resid  6 and name HA )(resid  7 and name HN ) 2.4 0.6 1.0
assign (resid  7 and name HA )(resid  8 and name HN ) 2.4 0.6 1.0
assign (resid  8 and name HA )(resid  9 and name HN ) 2.4 0.6 1.0
assign (resid  9 and name HA )(resid 10 and name HD1) 2.4 0.6 0.5
assign (resid  9 and name HA )(resid 10 and name HD2) 2.4 0.6 0.5
assign (resid 10 and name HA )(resid 11 and name HN ) 3.0 1.2 0.5
assign (resid 11 and name HA )(resid 12 and name HN ) 2.4 0.6 0.5
assign (resid 12 and name HA )(resid 13 and name HN ) 3.0 1.2 0.5
assign (resid 13 and name HA )(resid 14 and name HN ) 3.0 1.2 0.5
assign (resid 14 and name HA )(resid 15 and name HN ) 3.0 1.2 0.5
assign (resid 15 and name HA )(resid 16 and name HN ) 3.0 1.2 0.5
assign (resid 17 and name HA )(resid 18 and name HN ) 3.0 1.2 0.5
assign (resid 18 and name HA )(resid 19 and name HN ) 2.4 0.6 0.5
assign (resid 19 and name HA )(resid 20 and name HN ) 2.4 0.6 0.5
assign (resid 20 and name HA )(resid 21 and name HN ) 3.0 1.2 0.5
assign (resid 21 and name HA )(resid 22 and name HN ) 3.0 1.2 0.5
assign (resid 22 and name HA )(resid 23 and name HN ) 3.0 1.2 0.5
assign (resid 23 and name HA )(resid 24 and name HN ) 2.4 0.6 0.3
assign (resid 24 and name HA )(resid 25 and name HN ) 4.0 2.2 0.5
assign (resid 25 and name HA )(resid 26 and name HN ) 2.4 0.6 0.5
assign (resid 26 and name HA )(resid 27 and name HN ) 2.4 0.6 0.5
assign (resid 27 and name HA )(resid 28 and name HN ) 2.4 0.6 0.5
assign (resid 28 and name HA )(resid 29 and name HN ) 2.4 0.6 0.5
assign (resid 29 and name HA )(resid 30 and name HN ) 3.0 1.2 0.5
assign (resid 30 and name HA )(resid 31 and name HN ) 2.4 0.6 0.5 
assign (resid 31 and name HA )(resid 32 and name HD1) 2.4 0.6 0.5
assign (resid 31 and name HA )(resid 32 and name HD2) 2.4 0.6 0.5
assign (resid 32 and name HA )(resid 33 and name HN ) 3.0 1.2 0.5
assign (resid 33 and name HA )(resid 34 and name HN ) 3.0 1.2 0.5
assign (resid 34 and name HA )(resid 35 and name HN ) 2.4 0.6 0.5
assign (resid 35 and name HA )(resid 36 and name HN ) 3.0 1.2 0.5
assign (resid 36 and name HA )(resid 37 and name HN ) 3.0 1.2 0.5
assign (resid 37 and name HA )(resid 38 and name HN ) 2.4 0.6 0.5
assign (resid 38 and name HA )(resid 39 and name HN ) 2.4 0.6 0.5
assign (resid 39 and name HA )(resid 40 and name HN ) 2.4 0.6 0.3
assign (resid 40 and name HA )(resid 41 and name HN ) 2.4 0.6 0.3
assign (resid 41 and name HA )(resid 42 and name HN ) 2.4 0.6 0.3
assign (resid 42 and name HA )(resid 43 and name HN ) 2.4 0.6 0.3
assign (resid 43 and name HA )(resid 44 and name HN ) 3.0 1.2 0.5
assign (resid 44 and name HA )(resid 45 and name HN ) 3.0 1.2 0.5
assign (resid 45 and name HA )(resid 46 and name HN ) 4.0 2.2 0.5
assign (resid 46 and name HA )(resid 47 and name HN ) 3.0 1.2 0.5
assign (resid 47 and name HA )(resid 48 and name HN ) 2.4 0.6 0.3
assign (resid 48 and name HA )(resid 49 and name HN ) 2.4 0.6 0.3
assign (resid 49 and name HA )(resid 50 and name HN ) 2.4 0.6 0.3
assign (resid 50 and name HA )(resid 51 and name HN ) 2.4 0.6 0.3
assign (resid 51 and name HA )(resid 52 and name HN ) 2.4 0.6 0.3
assign (resid 52 and name HA )(resid 53 and name HD1) 2.4 0.6 0.5
assign (resid 52 and name HA )(resid 53 and name HD2) 2.4 0.6 0.5
assign (resid 53 and name HA )(resid 54 and name HN ) 3.0 1.2 0.5
assign (resid 54 and name HA )(resid 55 and name HN ) 3.0 1.2 0.5
assign (resid 55 and name HA )(resid 56 and name HN ) 2.4 0.6 0.3
assign (resid 56 and name HA )(resid 57 and name HN ) 3.0 1.2 0.5
assign (resid 57 and name HA )(resid 58 and name HN ) 3.5 1.7 0.5
assign (resid 58 and name HA )(resid 59 and name HN ) 3.5 1.7 0.5
assign (resid 59 and name HA )(resid 60 and name HN ) 3.0 1.2 0.5
assign (resid 60 and name HA )(resid 61 and name HN ) 3.5 1.7 0.5
assign (resid 61 and name HA )(resid 62 and name HN ) 4.5 2.7 0.5
assign (resid 62 and name HA )(resid 63 and name HN ) 3.0 1.2 0.5
assign (resid 63 and name HA )(resid 64 and name HN ) 4.5 2.7 0.5
assign (resid 64 and name HA )(resid 65 and name HN ) 3.5 1.7 0.5
assign (resid 65 and name HA )(resid 66 and name HN ) 3.0 1.2 0.5

! HB(i)-NH(i+1)

assign (resid  6 and name HB*)(resid  7 and name HN ) 3.5 1.7 1.5
assign (resid  7 and name HB1)(resid  8 and name HN ) 3.5 1.7 0.5
assign (resid  7 and name HB2)(resid  8 and name HN ) 3.5 1.7 0.5
assign (resid  8 and name HB1)(resid  9 and name HN ) 3.5 1.7 0.5
assign (resid  8 and name HB2)(resid  9 and name HN ) 3.5 1.7 0.5
assign (resid 10 and name HB1)(resid 11 and name HN ) 4.5 2.7 0.5
assign (resid 10 and name HB2)(resid 11 and name HN ) 3.0 1.2 0.5
assign (resid 11 and name HB1)(resid 12 and name HN ) 3.5 1.7 0.5
assign (resid 11 and name HB2)(resid 12 and name HN ) 3.5 1.7 0.5
assign (resid 12 and name HB*)(resid 13 and name HN ) 2.4 0.9 1.5
assign (resid 13 and name HB1)(resid 14 and name HN ) 3.0 1.2 0.5
assign (resid 13 and name HB2)(resid 14 and name HN ) 3.5 1.7 0.5
assign (resid 14 and name HB*)(resid 15 and name HN ) 3.0 1.2 1.5
assign (resid 17 and name HB1)(resid 18 and name HN ) 3.5 1.7 0.5
assign (resid 17 and name HB2)(resid 18 and name HN ) 3.5 1.7 0.5
assign (resid 18 and name HB )(resid 19 and name HN ) 3.5 1.7 0.5
assign (resid 19 and name HB*)(resid 20 and name HN ) 2.4 0.6 1.5
assign (resid 20 and name HB1)(resid 21 and name HN ) 2.4 0.6 0.5
assign (resid 20 and name HB2)(resid 21 and name HN ) 4.5 2.4 0.5
assign (resid 21 and name HB*)(resid 22 and name HN ) 3.0 1.2 1.5
assign (resid 22 and name HB1)(resid 23 and name HN ) 4.5 2.7 0.5
assign (resid 22 and name HB2)(resid 23 and name HN ) 4.5 2.7 0.5
assign (resid 23 and name HB )(resid 24 and name HN ) 3.5 1.7 0.5
assign (resid 24 and name HB*)(resid 25 and name HN ) 2.4 0.6 1.5
assign (resid 25 and name HB*)(resid 26 and name HN ) 3.0 1.2 1.5
assign (resid 26 and name HB1)(resid 27 and name HN ) 3.0 1.2 0.5
assign (resid 26 and name HB2)(resid 27 and name HN ) 3.5 1.7 0.5
assign (resid 28 and name HB )(resid 29 and name HN ) 3.5 1.7 0.5
assign (resid 29 and name HB*)(resid 30 and name HN ) 2.4 0.6 1.5
assign (resid 30 and name HB1)(resid 31 and name HN ) 4.5 2.7 0.5
assign (resid 30 and name HB2)(resid 31 and name HN ) 4.5 2.7 0.5
assign (resid 32 and name HB*)(resid 33 and name HN ) 3.0 1.2 1.5
assign (resid 33 and name HB*)(resid 34 and name HN ) 3.0 1.2 1.5
assign (resid 34 and name HB2)(resid 35 and name HN ) 3.0 1.2 0.5
assign (resid 34 and name HB1)(resid 35 and name HN ) 2.4 0.6 0.5
assign (resid 35 and name HB*)(resid 36 and name HN ) 2.4 0.6 1.0
assign (resid 36 and name HB*)(resid 37 and name HN ) 3.0 1.2 1.5
assign (resid 37 and name HB*)(resid 38 and name HN ) 3.0 1.2 1.5
assign (resid 39 and name HB )(resid 40 and name HN ) 3.0 1.2 0.5
assign (resid 40 and name HB*)(resid 41 and name HN ) 2.4 0.6 1.0
assign (resid 41 and name HB*)(resid 42 and name HN ) 3.0 1.2 1.5
assign (resid 42 and name HB1)(resid 43 and name HN ) 4.5 2.7 0.5
assign (resid 42 and name HB2)(resid 43 and name HN ) 3.0 1.2 0.5
assign (resid 43 and name HB*)(resid 44 and name HN ) 3.0 1.2 1.5
assign (resid 44 and name HB1)(resid 45 and name HN ) 3.5 1.7 0.5
assign (resid 44 and name HB2)(resid 45 and name HN ) 3.5 1.7 0.5
assign (resid 45 and name HB1)(resid 46 and name HN ) 3.5 1.7 0.5
assign (resid 45 and name HB2)(resid 46 and name HN ) 3.5 1.7 0.5
assign (resid 46 and name HB1)(resid 47 and name HN ) 4.5 2.7 0.5
assign (resid 46 and name HB2)(resid 47 and name HN ) 4.5 2.7 0.5
assign (resid 47 and name HB*)(resid 48 and name HN ) 3.0 1.2 1.5
assign (resid 48 and name HB1)(resid 49 and name HN ) 3.5 1.7 0.7
assign (resid 48 and name HB2)(resid 49 and name HN ) 3.5 1.7 0.7
assign (resid 49 and name HB )(resid 50 and name HN ) 2.4 0.6 0.5
assign (resid 50 and name HB1)(resid 51 and name HN ) 3.5 1.7 0.5
assign (resid 50 and name HB2)(resid 51 and name HN ) 4.5 2.7 0.5
assign (resid 51 and name HB )(resid 52 and name HN ) 3.5 1.7 0.5
assign (resid 53 and name HB*)(resid 54 and name HN ) 3.5 1.7 1.5
assign (resid 56 and name HB*)(resid 57 and name HN ) 3.0 1.2 1.5
assign (resid 57 and name HB1)(resid 58 and name HN ) 4.5 2.7 0.5
assign (resid 58 and name HB )(resid 59 and name HN ) 3.0 1.2 0.5
assign (resid 59 and name HB*)(resid 60 and name HN ) 3.0 1.2 1.5
assign (resid 60 and name HB1)(resid 61 and name HN ) 3.0 1.2 0.5
assign (resid 60 and name HB2)(resid 61 and name HN ) 3.0 1.2 0.5
assign (resid 61 and name HB*)(resid 62 and name HN ) 3.0 1.2 1.5
assign (resid 62 and name HB1)(resid 63 and name HN ) 3.0 1.2 0.5
assign (resid 62 and name HB2)(resid 63 and name HN ) 3.0 1.2 0.5
assign (resid 64 and name HB*)(resid 65 and name HN ) 3.0 1.2 1.5
assign (resid 65 and name HB*)(resid 66 and name HN ) 3.0 1.2 1.5

! HG(i)-NH(i+1)

assign (resid 20 and name HG* )(resid 21 and name HN) 4.0 1.7 1.5
assign (resid 23 and name HG1*)(resid 24 and name HN) 3.0 1.2 1.5
assign (resid 23 and name HG2*)(resid 24 and name HN) 4.5 2.7 1.5
assign (resid 28 and name HG2*)(resid 29 and name HN) 3.0 1.2 1.0
assign (resid 38 and name HG2*)(resid 39 and name HN) 2.4 0.6 1.0
assign (resid 39 and name HG2*)(resid 40 and name HN) 3.5 1.7 0.5
assign (resid 48 and name HG1 )(resid 49 and name HN) 3.5 1.7 0.5
assign (resid 48 and name HG2 )(resid 49 and name HN) 3.5 1.7 0.5
assign (resid 49 and name HG1*)(resid 50 and name HN) 3.5 1.7 1.0
assign (resid 49 and name HG2*)(resid 50 and name HN) 3.5 1.7 1.0
assign (resid 51 and name HG2*)(resid 52 and name HN) 2.4 0.6 1.0
assign (resid 59 and name HG1*)(resid 60 and name HN) 3.5 1.7 0.5
assign (resid 59 and name HG2*)(resid 60 and name HN) 3.5 1.7 0.5

! HD(i)-NH(i+1)

assign (resid 10 and name HD* )(resid 11 and name HN) 3.5 1.7 1.5
assign (resid 26 and name HD1*)(resid 27 and name HN) 4.5 2.7 1.5
assign (resid 26 and name HD2*)(resid 27 and name HN) 3.5 1.7 1.5
assign (resid 41 and name HD* )(resid 42 and name HN) 3.5 1.7 1.5
assign (resid 55 and name HD1*)(resid 56 and name HN) 3.5 1.7 1.5
assign (resid 55 and name HD1*)(resid 56 and name HN) 3.5 1.7 1.5

! Side-chain to HA contacts

assign (resid  9 and name HB1)(resid 10 and name HD* )3.5 1.7 1.5
assign (resid  9 and name HB2)(resid 10 and name HD* )3.5 1.7 1.5
assign (resid  9 and name HA )(resid 10 and name HG* )4.0 2.2 1.5
assign (resid 19 and name HA )(resid 20 and name HB2 )5.0 3.2 0.5
assign (resid 31 and name HB )(resid 32 and name HD1 )4.5 2.7 0.5
assign (resid 31 and name HB )(resid 32 and name HD2 )3.5 1.7 0.5
assign (resid 38 and name HA )(resid 39 and name HG* )4.5 2.7 2.5
assign (resid 48 and name HA )(resid 49 and name HG1*)4.5 2.7 1.5
assign (resid 48 and name HA )(resid 49 and name HG2*)4.5 2.7 1.5
assign (resid 56 and name HB*)(resid 57 and name HD1 )4.5 2.7 1.5

! Other Sequential nOes

assign (resid  9 and name HN )(resid 10 and name HD* )3.5 1.7 1.5
assign (resid 22 and name HN )(resid 23 and name HG* )5.0 3.2 2.5
assign (resid 44 and name HB1)(resid 43 and name HN  )5.5 3.7 0.5
assign (resid 44 and name HB2)(resid 43 and name HN  )5.5 3.7 0.5
assign (resid 47 and name HB*)(resid 46 and name HN  )5.0 3.2 1.5
assign (resid 53 and name HD2)(resid 54 and name HN  )3.5 1.2 0.5
assign (resid 53 and name HD1)(resid 54 and name HN  )3.5 1.7 0.5

! Trp57

assign (resid 57 and name HE3)(resid 58 and name HN  )5.0 3.2 0.5
assign (resid 56 and name HN )(resid 57 and name HD1 )3.5 1.7 0.5
assign (resid 57 and name HD1)(resid 58 and name HN  )3.5 1.7 0.5
assign (resid 57 and name HE1)(resid 58 and name HG1*)3.5 1.7 1.5
assign (resid 57 and name HZ2)(resid 58 and name HD1*)4.5 2.7 1.0
assign (resid 57 and name HZ3)(resid 58 and name HD1*)3.5 1.7 1.5
assign (resid 57 and name HZ3)(resid 58 and name HG* )4.5 2.7 1.5
assign (resid 57 and name HH2)(resid 58 and name HD1*)3.5 1.7 1.5
assign (resid 57 and name HE3)(resid 58 and name HG11)3.5 1.7 0.5
assign (resid 57 and name HE3)(resid 58 and name HG12)3.5 1.7 0.5
assign (resid 57 and name HE3)(resid 58 and name HD1*)4.5 2.7 1.5

! Short range nOes (|i-j|>1<5)

clas short 

!HA(i)-HN(i+2)

assign (resid  9 and name HA )(resid 11 and name HN) 4.5 2.7 0.5
assign (resid 11 and name HA )(resid 13 and name HN) 3.5 1.7 0.5
assign (resid 20 and name HA )(resid 22 and name HN) 4.5 2.7 0.5
assign (resid 21 and name HA )(resid 23 and name HN) 3.5 1.7 0.5
assign (resid 23 and name HA )(resid 25 and name HN) 4.5 2.7 0.5
assign (resid 32 and name HA )(resid 34 and name HN) 3.5 1.7 0.5
assign (resid 42 and name HA )(resid 44 and name HN) 4.5 2.7 0.5
assign (resid 43 and name HA )(resid 45 and name HN) 3.5 1.7 0.5
assign (resid 56 and name HA )(resid 58 and name HN) 4.5 2.7 0.5
assign (resid 58 and name HA )(resid 60 and name HN) 4.5 2.7 0.5
assign (resid 59 and name HA )(resid 61 and name HN) 4.5 2.7 0.5
assign (resid 61 and name HA )(resid 63 and name HN) 3.5 1.7 0.5

!HA(i)-HN(i+3) 

assign (resid 20 and name HA )(resid 23 and name HN) 3.5 1.7 0.5
assign (resid 55 and name HA )(resid 58 and name HN) 4.5 2.7 0.5
assign (resid 56 and name HA )(resid 59 and name HN) 3.0 1.2 0.5
assign (resid 57 and name HA )(resid 60 and name HN) 3.0 1.2 0.5
assign (resid 58 and name HA )(resid 61 and name HN) 3.0 1.2 0.5
assign (resid 59 and name HA )(resid 62 and name HN) 3.0 1.2 0.5
assign (resid 60 and name HA )(resid 63 and name HN) 3.0 1.2 0.5
assign (resid 61 and name HA )(resid 64 and name HN) 3.0 1.2 0.5
assign (resid 62 and name HA )(resid 65 and name HN) 3.0 1.2 0.5

!HA(i)-HN(i+4) 

assign (resid 58 and name HA )(resid 62 and name HN) 4.5 2.7 0.5
assign (resid 59 and name HA )(resid 63 and name HN) 4.0 2.2 0.5

!NH-NH(i+2)

assign (resid 21 and name HN )(resid 23 and name HN) 3.5 1.5 0.5
assign (resid 62 and name HN )(resid 64 and name HN) 4.5 2.7 0.5
assign (resid 66 and name HN )(resid 64 and name HN) 3.5 1.7 0.5

!BH-NH(i+2) and (i+3)

assign (resid  9 and name HB1)(resid 11 and name HN ) 3.5 1.7 0.5
assign (resid 21 and name HB*)(resid 23 and name HN ) 4.5 2.7 1.5
assign (resid 22 and name HB1)(resid 19 and name HN ) 4.5 2.7 0.5
assign (resid 22 and name HB2)(resid 19 and name HN ) 4.5 2.7 0.5
assign (resid 55 and name HD1*)(resid 58 and name HN ) 3.5 1.7 1.5
assign (resid 55 and name HD2*)(resid 58 and name HN ) 3.5 1.7 1.5
assign (resid 58 and name HG2*)(resid 55 and name HN ) 3.5 1.7 1.0

!HA(i)-HB(i+3) 

assign (resid 20 and name HA )(resid 23 and name HB ) 3.0 1.2 0.5
assign (resid 56 and name HA )(resid 59 and name HB*) 3.0 1.2 1.5
assign (resid 62 and name HA )(resid 65 and name HB*) 3.0 1.2 1.0

!HA(i)-HG(i+3)

assign (resid 20 and name HA )(resid 23 and name HG2*)3.5 1.7 1.0
assign (resid 56 and name HA )(resid 59 and name HG1) 3.5 1.7 0.5
assign (resid 56 and name HA )(resid 59 and name HG2) 3.5 1.7 1.0
assign (resid 59 and name HA )(resid 62 and name HB2) 3.0 1.2 1.0

!HA(i)-HD*(i+3)

assign (resid 53 and name HA )(resid 58 and name HG2*)2.4 0.6 1.0
assign (resid 53 and name HA )(resid 58 and name HD1*)3.5 1.7 1.5

!Short Range side-chain to NH/side chain contacts

assign (resid 23 and name HG1* )(resid 25 and name HN )3.0 1.7 0.5
assign (resid 23 and name HG1* )(resid 26 and name HD2*)3.0 1.2 1.5
assign (resid 31 and name HB  )(resid 34 and name HB1)3.5 1.7 0.5
assign (resid 31 and name HB  )(resid 34 and name HB2)3.5 1.7 0.5
assign (resid 37 and name HE21)(resid 34 and name HB1)3.5 1.7 0.5
assign (resid 37 and name HE21)(resid 34 and name HB2)3.5 1.7 0.5
assign (resid 37 and name HE22)(resid 34 and name HB1)3.5 1.7 0.5
assign (resid 37 and name HE22)(resid 34 and name HB2)3.5 1.7 0.5
assign (resid 45 and name HB* )(resid 47 and name HN )4.5 2.7 1.5
assign (resid 45 and name HD21)(resid 42 and name HB2)4.5 2.7 0.5
assign (resid 45 and name HD21)(resid 42 and name HD*)3.5 1.7 2.5
assign (resid 45 and name HD22)(resid 42 and name HB2)3.5 1.7 0.5
assign (resid 45 and name HD22)(resid 42 and name HD*)3.5 1.7 2.5
assign (resid 46 and name HA  )(resid 41 and name HG*)3.5 1.7 1.5
assign (resid 52 and name HN  )(resid 55 and name HD*)3.5 1.7 2.5
assign (resid 52 and name HB1 )(resid 55 and name HG )2.4 0.6 0.5
assign (resid 52 and name HB1 )(resid 55 and name HD1*)3.5 1.7 1.5
assign (resid 52 and name HB2 )(resid 55 and name HD1*)3.5 1.7 1.5
assign (resid 52 and name HB1 )(resid 55 and name HD2*)3.5 1.7 1.5
assign (resid 52 and name HB2 )(resid 55 and name HD2*)3.5 1.7 1.5
assign (resid 58 and name HG2*)(resid 59 and name HA )3.5 1.7 1.5
assign (resid 57 and name HD1 )(resid 55 and name HD*)3.5 1.7 2.5
assign (resid 57 and name HD1 )(resid 55 and name HA )4.5 2.7 0.5
assign (resid 57 and name HZ2 )(resid 55 and name HD1*)3.5 1.7 2.0
assign (resid 57 and name HE1 )(resid 55 and name HD1*)3.0 1.2 1.5
assign (resid 57 and name HE1 )(resid 55 and name HD2*)3.0 1.2 1.5
assign (resid 58 and name HD1*)(resid 61 and name HB*)4.5 2.7 1.0
assign (resid 58 and name HG2*)(resid 62 and name HB2)3.5 1.7 1.0
assign (resid 58 and name HD1*)(resid 62 and name HB2)4.5 2.7 1.5
assign (resid 59 and name HB  )(resid 58 and name HN )3.5 1.7 0.5 

clas intra 

! Intraresidue nOes (i=j)

assign (resid  3 and name HA )(resid  3 and name HN ) 5.0 3.2 0.5
assign (resid  4 and name HA )(resid  4 and name HN ) 2.4 0.6 0.5
assign (resid  5 and name HA )(resid  5 and name HN ) 4.0 2.2 0.5
assign (resid  6 and name HA )(resid  6 and name HN ) 3.0 1.2 0.5
assign (resid  7 and name HA )(resid  7 and name HN ) 4.0 2.2 0.5
assign (resid  8 and name HA )(resid  8 and name HN ) 3.5 1.7 0.5
assign (resid  9 and name HA )(resid  9 and name HN ) 3.0 1.2 0.3
assign (resid 11 and name HA )(resid 11 and name HN ) 3.0 1.2 0.3
assign (resid 12 and name HA )(resid 12 and name HN ) 3.0 1.2 0.3
assign (resid 13 and name HA )(resid 13 and name HN ) 3.0 1.2 0.3
assign (resid 14 and name HA )(resid 14 and name HN ) 3.0 1.2 0.3
assign (resid 15 and name HA )(resid 15 and name HN ) 3.0 1.2 0.3
assign (resid 16 and name HA )(resid 16 and name HN ) 3.5 1.7 0.3
assign (resid 18 and name HA )(resid 18 and name HN ) 3.5 1.7 0.3
assign (resid 19 and name HA )(resid 19 and name HN ) 3.0 1.2 0.3
assign (resid 20 and name HA )(resid 20 and name HN ) 3.0 1.2 0.3
assign (resid 21 and name HA )(resid 21 and name HN ) 3.0 1.2 0.3
assign (resid 22 and name HA )(resid 22 and name HN ) 3.0 1.2 0.3
assign (resid 23 and name HA )(resid 23 and name HN ) 3.0 1.2 0.3
assign (resid 24 and name HA )(resid 24 and name HN ) 3.5 1.7 0.3
assign (resid 26 and name HA )(resid 26 and name HN ) 3.5 1.7 0.3
assign (resid 27 and name HA )(resid 27 and name HN ) 3.5 1.7 0.3
assign (resid 28 and name HA )(resid 28 and name HN ) 3.5 1.7 0.3
assign (resid 29 and name HA )(resid 29 and name HN ) 3.5 1.7 0.3
assign (resid 30 and name HA )(resid 30 and name HN ) 3.5 1.7 0.3
assign (resid 31 and name HA )(resid 31 and name HN ) 3.5 1.7 0.3
assign (resid 33 and name HA )(resid 33 and name HN ) 2.4 0.6 0.3
assign (resid 34 and name HA )(resid 34 and name HN ) 3.5 1.7 0.3
assign (resid 35 and name HA )(resid 35 and name HN ) 2.4 0.6 0.5
assign (resid 36 and name HA )(resid 36 and name HN ) 3.0 1.2 0.5
assign (resid 37 and name HA )(resid 37 and name HN ) 3.5 1.7 0.3
assign (resid 38 and name HA )(resid 38 and name HN ) 3.5 1.7 0.3
assign (resid 39 and name HA )(resid 39 and name HN ) 3.5 1.7 0.3
assign (resid 40 and name HA )(resid 40 and name HN ) 3.5 1.7 0.3
assign (resid 41 and name HA )(resid 41 and name HN ) 3.5 1.7 0.3
assign (resid 42 and name HA )(resid 42 and name HN ) 3.5 1.7 0.3
assign (resid 43 and name HA )(resid 43 and name HN ) 3.5 1.7 0.3
assign (resid 44 and name HA )(resid 44 and name HN ) 2.4 0.6 0.3
assign (resid 45 and name HA )(resid 45 and name HN ) 3.5 1.7 0.3
assign (resid 46 and name HA )(resid 46 and name HN ) 3.0 1.2 0.3
assign (resid 47 and name HA )(resid 47 and name HN ) 3.0 1.2 0.3
assign (resid 48 and name HA )(resid 48 and name HN ) 3.5 1.7 0.3
assign (resid 49 and name HA )(resid 49 and name HN ) 3.5 1.7 0.3
assign (resid 50 and name HA )(resid 50 and name HN ) 3.5 1.7 0.3
assign (resid 51 and name HA )(resid 51 and name HN ) 3.5 1.7 0.3
assign (resid 52 and name HA )(resid 52 and name HN ) 3.5 1.7 0.3 
assign (resid 54 and name HA )(resid 54 and name HN ) 2.4 0.6 0.5 
assign (resid 55 and name HA )(resid 55 and name HN ) 3.0 1.2 0.3
assign (resid 56 and name HA )(resid 56 and name HN ) 2.4 0.6 0.3 
assign (resid 57 and name HA )(resid 57 and name HN ) 3.5 1.7 0.3 
assign (resid 58 and name HA )(resid 58 and name HN ) 2.4 0.6 0.3 
assign (resid 59 and name HA )(resid 59 and name HN ) 2.4 0.6 0.3 
assign (resid 60 and name HA )(resid 60 and name HN ) 3.0 1.2 0.3
assign (resid 61 and name HA )(resid 61 and name HN ) 3.0 1.2 0.3 
assign (resid 62 and name HA )(resid 62 and name HN ) 3.0 1.2 0.3 
assign (resid 63 and name HA )(resid 63 and name HN ) 3.0 1.2 0.3 
assign (resid 64 and name HA )(resid 64 and name HN ) 3.0 1.2 0.3 
assign (resid 65 and name HA )(resid 65 and name HN ) 3.0 1.2 0.3 
assign (resid 66 and name HA )(resid 66 and name HN ) 3.0 1.2 0.3 

! HN-HB

assign (resid  3 and name HB )(resid  3 and name HN ) 3.5 1.7 0.5
assign (resid  4 and name HB*)(resid  4 and name HN ) 3.5 1.7 1.5
assign (resid  5 and name HB*)(resid  5 and name HN ) 3.0 2.2 1.5
assign (resid  6 and name HB*)(resid  6 and name HN ) 3.5 2.2 1.5
assign (resid  7 and name HB1)(resid  7 and name HN ) 3.0 1.2 1.0
assign (resid  7 and name HB2)(resid  7 and name HN ) 3.5 1.7 1.0
assign (resid  8 and name HB1)(resid  8 and name HN ) 3.0 1.2 1.0
assign (resid  8 and name HB2)(resid  8 and name HN ) 3.0 1.2 1.0
assign (resid  9 and name HB1)(resid  9 and name HN ) 3.5 1.7 0.5
assign (resid  9 and name HB2)(resid  9 and name HN ) 2.4 0.6 0.5
assign (resid 11 and name HB1)(resid 11 and name HN ) 3.5 1.7 0.5
assign (resid 11 and name HB2)(resid 11 and name HN ) 2.4 0.6 0.5
assign (resid 12 and name HB*)(resid 12 and name HN ) 3.0 1.2 1.0
assign (resid 13 and name HB1)(resid 13 and name HN ) 3.5 1.7 0.5
assign (resid 13 and name HB2)(resid 13 and name HN ) 2.4 0.6 0.5
assign (resid 14 and name HB*)(resid 14 and name HN ) 3.0 1.2 1.0
assign (resid 15 and name HB*)(resid 15 and name HN ) 2.4 0.6 1.0
assign (resid 16 and name HB*)(resid 16 and name HN ) 3.5 1.7 1.0
assign (resid 18 and name HB )(resid 18 and name HN ) 3.5 1.2 0.5
assign (resid 19 and name HB*)(resid 19 and name HN ) 2.4 0.6 1.5
assign (resid 20 and name HB1)(resid 20 and name HN ) 2.4 0.6 1.0
assign (resid 20 and name HB2)(resid 20 and name HN ) 2.4 0.6 1.0
assign (resid 21 and name HB*)(resid 21 and name HN ) 3.0 1.2 1.0
assign (resid 22 and name HB1)(resid 22 and name HN ) 3.0 1.2 0.5
assign (resid 22 and name HB2)(resid 22 and name HN ) 3.0 1.2 0.5
assign (resid 23 and name HB )(resid 23 and name HN ) 2.4 0.6 0.5
assign (resid 24 and name HB*)(resid 24 and name HN ) 2.4 0.6 1.0
assign (resid 26 and name HB1)(resid 26 and name HN ) 3.5 1.7 0.5
assign (resid 26 and name HB2)(resid 26 and name HN ) 3.0 1.2 0.5
assign (resid 27 and name HB*)(resid 27 and name HN ) 3.0 1.2 1.5
assign (resid 28 and name HB )(resid 28 and name HN ) 2.4 0.6 0.5
assign (resid 29 and name HB*)(resid 29 and name HN ) 2.4 0.6 1.5
assign (resid 30 and name HB1)(resid 30 and name HN ) 2.4 0.6 0.5
assign (resid 30 and name HB2)(resid 30 and name HN ) 2.4 0.6 0.5
assign (resid 31 and name HB )(resid 31 and name HN ) 2.4 0.6 0.5
assign (resid 33 and name HB*)(resid 33 and name HN ) 3.0 1.2 1.5
assign (resid 34 and name HB1)(resid 34 and name HN ) 3.5 1.7 0.5
assign (resid 34 and name HB2)(resid 34 and name HN ) 2.4 0.6 0.5
assign (resid 35 and name HB*)(resid 35 and name HN ) 3.0 1.2 1.0
assign (resid 36 and name HB*)(resid 36 and name HN ) 2.4 0.6 1.5
assign (resid 37 and name HB*)(resid 37 and name HN ) 4.0 2.2 1.0
assign (resid 38 and name HB )(resid 38 and name HN ) 3.0 1.2 0.5
assign (resid 39 and name HB )(resid 39 and name HN ) 3.5 1.7 0.5
assign (resid 40 and name HB*)(resid 40 and name HN ) 3.0 1.2 1.0
assign (resid 41 and name HB*)(resid 41 and name HN ) 3.0 1.2 1.5
assign (resid 42 and name HB1)(resid 42 and name HN ) 3.0 1.2 0.5
assign (resid 42 and name HB2)(resid 42 and name HN ) 3.5 1.2 0.5
assign (resid 43 and name HB*)(resid 43 and name HN ) 3.0 1.2 1.0
assign (resid 44 and name HB*)(resid 44 and name HN ) 3.0 1.2 1.5
assign (resid 45 and name HB1)(resid 45 and name HN ) 3.0 1.2 1.5
assign (resid 45 and name HB2)(resid 45 and name HN ) 3.5 1.7 1.5
assign (resid 46 and name HB1)(resid 46 and name HN ) 3.5 1.7 1.5
assign (resid 46 and name HB2)(resid 46 and name HN ) 3.0 1.2 1.5
assign (resid 47 and name HB*)(resid 47 and name HN ) 2.4 0.6 1.5
assign (resid 48 and name HB*)(resid 48 and name HN ) 3.0 1.2 1.5
assign (resid 49 and name HB )(resid 49 and name HN ) 3.5 1.7 0.5
assign (resid 50 and name HB1)(resid 50 and name HN ) 3.5 1.7 0.5
assign (resid 50 and name HB2)(resid 50 and name HN ) 3.0 1.2 0.5
assign (resid 51 and name HB )(resid 51 and name HN ) 2.4 0.6 0.5
assign (resid 52 and name HB1)(resid 52 and name HN ) 3.5 1.7 0.5 
assign (resid 52 and name HB2)(resid 52 and name HN ) 3.5 1.7 0.5
assign (resid 55 and name HB1)(resid 55 and name HN ) 3.5 1.7 0.5
assign (resid 55 and name HB2)(resid 55 and name HN ) 3.5 1.7 0.5
assign (resid 56 and name HB*)(resid 56 and name HN ) 3.0 1.2 1.5
assign (resid 57 and name HB1)(resid 57 and name HN ) 2.4 0.6 0.5
assign (resid 57 and name HB2)(resid 57 and name HN ) 3.5 1.7 0.5
assign (resid 58 and name HB )(resid 58 and name HN ) 2.4 0.6 0.5
assign (resid 59 and name HB*)(resid 59 and name HN ) 3.0 1.2 1.5
assign (resid 60 and name HB*)(resid 60 and name HN ) 3.0 1.2 1.5
assign (resid 61 and name HB*)(resid 61 and name HN ) 3.0 1.2 1.5
assign (resid 62 and name HB1)(resid 62 and name HN ) 3.0 1.2 0.5
assign (resid 62 and name HB2)(resid 62 and name HN ) 2.4 0.6 0.5
assign (resid 63 and name HB*)(resid 63 and name HN ) 3.0 1.2 1.5
assign (resid 64 and name HB*)(resid 64 and name HN ) 3.0 1.2 1.5
assign (resid 65 and name HB*)(resid 65 and name HN ) 3.0 1.2 1.5

! HN-HG*

assign (resid  5 and name HG )(resid  5 and name HN ) 3.5 1.7 1.0
assign (resid  8 and name HG*)(resid  8 and name HN ) 3.0 1.2 1.5
assign (resid 12 and name HG1)(resid 12 and name HN ) 3.5 1.7 0.5
assign (resid 12 and name HG2)(resid 12 and name HN ) 3.5 1.7 0.5
assign (resid 15 and name HG*)(resid 15 and name HN ) 3.5 1.7 1.5
assign (resid 18 and name HG1*)(resid 18 and name HN )3.5 1.7 1.0
assign (resid 18 and name HG2*)(resid 18 and name HN )2.4 0.6 1.0
assign (resid 20 and name HG1 )(resid 20 and name HN )4.5 2.7 0.5
assign (resid 20 and name HG2 )(resid 20 and name HN )4.5 2.7 0.5
assign (resid 24 and name HG* )(resid 24 and name HN ) 3.0 1.2 1.5
assign (resid 28 and name HG2*)(resid 28 and name HN )3.5 1.7 1.0
assign (resid 38 and name HG2*)(resid 38 and name HN )3.5 1.7 1.0
assign (resid 41 and name HG* )(resid 41 and name HN )3.5 1.7 1.5
assign (resid 42 and name HG  )(resid 42 and name HN )3.5 1.7 0.5
assign (resid 43 and name HG1 )(resid 43 and name HN )4.5 2.7 0.5
assign (resid 43 and name HG2 )(resid 43 and name HN )4.5 2.7 0.5
assign (resid 47 and name HG* )(resid 47 and name HN )3.0 1.2 1.5
assign (resid 48 and name HG1 )(resid 48 and name HN )4.5 2.7 0.5
assign (resid 48 and name HG2 )(resid 48 and name HN )4.5 2.7 0.5
assign (resid 49 and name HG1*)(resid 49 and name HN )3.0 1.2 1.0
assign (resid 49 and name HG2*)(resid 49 and name HN )3.0 1.2 1.0
assign (resid 51 and name HG2*)(resid 51 and name HN )3.5 1.7 1.5

! HA-HB*

assign (resid  4 and name HA)(resid  4 and name HB* ) 3.0 1.2 1.5
assign (resid  6 and name HA)(resid  6 and name HB* ) 3.0 1.2 1.5
assign (resid  7 and name HA)(resid  7 and name HB1 ) 3.5 1.7 0.5
assign (resid  7 and name HA)(resid  7 and name HB2 ) 3.5 1.7 0.5
assign (resid  9 and name HA)(resid  9 and name HB1 ) 3.0 1.2 0.5 
assign (resid  9 and name HA)(resid  9 and name HB2 ) 4.0 2.2 0.5
assign (resid 10 and name HA)(resid 10 and name HB1 ) 2.4 0.6 0.5 
assign (resid 10 and name HA)(resid 10 and name HB2 ) 3.0 1.2 0.5 
assign (resid 11 and name HA)(resid 11 and name HB1 ) 3.5 1.7 0.5 
assign (resid 11 and name HA)(resid 11 and name HB2 ) 3.5 1.7 0.5 
assign (resid 13 and name HA)(resid 13 and name HB1 ) 3.0 1.2 0.5 
assign (resid 13 and name HA)(resid 13 and name HB2 ) 3.5 1.7 0.5 
assign (resid 16 and name HA)(resid 16 and name HB1 ) 3.0 1.2 0.5
assign (resid 16 and name HA)(resid 16 and name HB2 ) 3.0 1.2 0.5
assign (resid 18 and name HA)(resid 18 and name HB  ) 3.5 1.7 0.5
assign (resid 20 and name HA)(resid 20 and name HB1 ) 2.4 0.6 0.5
assign (resid 20 and name HA)(resid 20 and name HB2 ) 3.5 1.7 0.5
assign (resid 22 and name HA)(resid 22 and name HB1 ) 3.0 1.2 0.5
assign (resid 22 and name HA)(resid 22 and name HB2 ) 3.0 1.2 0.5
assign (resid 23 and name HA)(resid 23 and name HB  ) 3.0 1.2 0.5
assign (resid 26 and name HA)(resid 26 and name HB1 ) 3.5 1.7 0.5
assign (resid 26 and name HA)(resid 26 and name HB2 ) 2.4 0.6 0.5
assign (resid 28 and name HA)(resid 28 and name HB  ) 3.5 1.7 0.5
assign (resid 30 and name HA)(resid 30 and name HB1 ) 3.5 1.7 0.5
assign (resid 30 and name HA)(resid 30 and name HB2 ) 3.0 1.2 0.5
assign (resid 31 and name HA)(resid 31 and name HB  ) 3.5 1.7 0.5
assign (resid 34 and name HA)(resid 34 and name HB1 ) 2.4 0.6 0.5
assign (resid 34 and name HA)(resid 34 and name HB2 ) 3.5 1.7 0.5
assign (resid 36 and name HA)(resid 36 and name HB1 ) 3.0 1.2 1.5
assign (resid 38 and name HA)(resid 38 and name HB  ) 3.5 1.7 0.5
assign (resid 39 and name HA)(resid 39 and name HB  ) 3.0 1.2 0.5
assign (resid 42 and name HA)(resid 42 and name HB1 ) 3.5 1.7 0.5
assign (resid 42 and name HA)(resid 42 and name HB2 ) 3.5 1.7 0.5
assign (resid 45 and name HA)(resid 45 and name HB1 ) 3.0 1.2 0.5
assign (resid 45 and name HA)(resid 45 and name HB2 ) 3.0 1.2 0.5
assign (resid 48 and name HA)(resid 48 and name HB1 ) 3.5 1.7 0.5
assign (resid 48 and name HA)(resid 48 and name HB2 ) 3.5 1.7 0.5
assign (resid 49 and name HA)(resid 49 and name HB  ) 2.4 0.6 0.5
assign (resid 50 and name HA)(resid 50 and name HB1 ) 3.5 1.7 0.5
assign (resid 50 and name HA)(resid 50 and name HB2 ) 3.5 1.7 0.5
assign (resid 52 and name HA)(resid 52 and name HB1 ) 3.5 1.7 0.5
assign (resid 52 and name HA)(resid 52 and name HB2 ) 2.4 0.6 0.5
assign (resid 53 and name HA)(resid 53 and name HB1 ) 2.4 0.6 0.5
assign (resid 53 and name HA)(resid 53 and name HB2 ) 3.5 1.7 0.5
assign (resid 55 and name HA)(resid 55 and name HB2 ) 2.4 0.6 0.5
assign (resid 57 and name HA)(resid 57 and name HB1 ) 2.4 0.6 0.5
assign (resid 57 and name HA)(resid 57 and name HB2 ) 2.4 0.6 0.5
assign (resid 58 and name HA)(resid 58 and name HB  ) 3.5 1.7 0.5

! HA-HG*

assign (resid 15 and name HA)(resid 15 and name HG* ) 3.5 1.7 1.5
assign (resid 18 and name HA)(resid 18 and name HG1*) 3.0 1.2 1.0
assign (resid 18 and name HA)(resid 18 and name HG2*) 3.0 1.2 1.0
assign (resid 20 and name HA)(resid 20 and name HG* ) 3.5 1.7 1.5
assign (resid 23 and name HA)(resid 23 and name HG1*) 3.5 1.7 1.0
assign (resid 23 and name HA)(resid 23 and name HG2*) 2.4 0.6 1.5
assign (resid 27 and name HA)(resid 27 and name HG* ) 3.5 1.7 1.5
assign (resid 28 and name HA)(resid 28 and name HG2*) 2.4 0.6 1.0
assign (resid 31 and name HA)(resid 31 and name HG2*) 2.4 0.6 1.0
assign (resid 38 and name HA)(resid 38 and name HG2*) 2.4 0.6 1.0
assign (resid 48 and name HA)(resid 48 and name HG* ) 3.5 1.7 1.5
assign (resid 49 and name HA)(resid 49 and name HG2*) 3.5 1.7 1.0
assign (resid 49 and name HA)(resid 49 and name HG1*) 3.0 2.2 1.0
assign (resid 51 and name HA)(resid 51 and name HG2*) 2.4 0.6 1.0
assign (resid 58 and name HA)(resid 58 and name HG2*) 2.4 0.6 1.0
assign (resid 59 and name HA)(resid 59 and name HG1 ) 3.5 1.7 0.5
assign (resid 59 and name HA)(resid 59 and name HG2 ) 3.5 1.7 0.5

! HA-HD*

assign (resid 26 and name HA)(resid 26 and name HD1*) 3.5 1.7 1.0 
assign (resid 26 and name HA)(resid 26 and name HD2*) 3.0 1.2 1.0 
assign (resid 36 and name HA)(resid 36 and name HD2*) 3.0 1.7 1.0
assign (resid 36 and name HA)(resid 36 and name HD1*) 3.5 1.7 1.0
assign (resid 42 and name HA)(resid 42 and name HD1*) 3.5 1.7 1.0
assign (resid 42 and name HA)(resid 42 and name HD2*) 3.0 1.2 1.0
assign (resid 55 and name HA)(resid 55 and name HD1*) 3.5 1.7 1.0
assign (resid 55 and name HA)(resid 55 and name HD2*) 3.0 1.2 1.0

! Trp57

assign (resid 57 and name HD1)(resid 57 and name HA ) 4.5 2.7 0.5
assign (resid 57 and name HE3)(resid 57 and name HA ) 4.5 2.7 0.5
assign (resid 57 and name HD1)(resid 57 and name HB1) 2.4 0.6 0.5
assign (resid 57 and name HD1)(resid 57 and name HB2) 4.5 2.7 0.5
assign (resid 57 and name HE3)(resid 57 and name HB1) 3.5 1.7 0.5
assign (resid 57 and name HE3)(resid 57 and name HB2) 3.5 1.7 0.5
assign (resid 22 and name HD21)(resid 22 and name HB1) 3.5 1.7 0.5
assign (resid 22 and name HD21)(resid 22 and name HB2) 3.5 1.7 0.5
assign (resid 30 and name HD21)(resid 30 and name HB1) 3.0 1.2 0.5
assign (resid 30 and name HD21)(resid 30 and name HB2) 3.5 1.7 0.5
assign (resid 33 and name HD22)(resid 33 and name HB*) 3.5 1.7 1.5
assign (resid 33 and name HD21)(resid 33 and name HB*) 3.0 1.2 1.5
assign (resid 44 and name HD21)(resid 44 and name HB1) 3.5 1.7 0.5
assign (resid 44 and name HD21)(resid 44 and name HB2) 3.5 1.7 0.5
assign (resid 45 and name HD21)(resid 45 and name HB1) 3.5 1.7 0.5
assign (resid 45 and name HD21)(resid 45 and name HB2) 3.5 1.7 0.5
assign (resid 46 and name HD21)(resid 46 and name HB1) 3.5 1.7 0.5
assign (resid 46 and name HD21)(resid 46 and name HB2) 3.5 1.7 0.5

clas iaverage

! Intraresidue nOes to aromatics.
! R-6 averaging applied.

assign (resid  7 and name HD*)(resid  7 and name HA ) 3.5 1.7 0.5
assign (resid  7 and name HD*)(resid  7 and name HN ) 3.5 1.7 1.0
assign (resid  7 and name HD*)(resid  7 and name HB1) 3.0 1.2 0.5
assign (resid  7 and name HD*)(resid  7 and name HB2) 3.0 1.2 0.5
assign (resid 13 and name HD*)(resid 13 and name HA ) 3.5 1.7 0.5
assign (resid 13 and name HD*)(resid 13 and name HN ) 3.5 1.7 1.0
assign (resid 13 and name HD*)(resid 13 and name HB1) 2.4 0.6 0.5
assign (resid 13 and name HD*)(resid 13 and name HB2) 2.4 0.6 0.5
assign (resid 14 and name HD*)(resid 14 and name HA ) 3.5 1.7 0.5
assign (resid 14 and name HD*)(resid 14 and name HN ) 2.4 0.6 0.5
assign (resid 61 and name HD*)(resid 61 and name HA ) 3.0 1.2 0.5

! Phi restraints

assign (resid    8 and name c )   (resid   9 and name n )
       (resid    9 and name ca)   (resid   9 and name c )  1.0 -60 30 2
assign (resid   10 and name c )   (resid  11 and name n )
       (resid   11 and name ca)   (resid  11 and name c )  1.0 -60 30 2
assign (resid   11 and name c )   (resid  12 and name n )
       (resid   12 and name ca)   (resid  12 and name c )  1.0 -140 30 2
assign (resid   12 and name c )   (resid  13 and name n )
       (resid   13 and name ca)   (resid  13 and name c )  1.0 -90 50 2
assign (resid   13 and name c )   (resid  14 and name n )
       (resid   14 and name ca)   (resid  14 and name c )  1.0 -120 40 2
assign (resid   14 and name c )   (resid  15 and name n )
       (resid   15 and name ca)   (resid  15 and name c )  1.0 -90 90 2
assign (resid   15 and name c )   (resid  16 and name n )
       (resid   16 and name ca)   (resid  16 and name c )  1.0 -90 90 2
assign (resid   16 and name c )   (resid  17 and name n )
       (resid   17 and name ca)   (resid  17 and name c )  1.0 -90 90 2
assign (resid   17 and name c )   (resid  18 and name n )
       (resid   18 and name ca)   (resid  18 and name c )  1.0 -90 90 2
assign (resid   18 and name c )   (resid  19 and name n )
       (resid   19 and name ca)   (resid  19 and name c )  1.0 -90 90 2
assign (resid   19 and name c )   (resid  20 and name n )
       (resid   20 and name ca)   (resid  20 and name c )  1.0 -60 25 2
assign (resid   20 and name c )   (resid  21 and name n )
       (resid   21 and name ca)   (resid  21 and name c )  1.0 -60 25 2
assign (resid   21 and name c )   (resid  22 and name n )
       (resid   22 and name ca)   (resid  22 and name c )  1.0 -60 30 2
assign (resid   22 and name c )   (resid  23 and name n )
       (resid   23 and name ca)   (resid  23 and name c )  1.0 -60 30 2 
assign (resid   23 and name c )   (resid  24 and name n )
       (resid   24 and name ca)   (resid  24 and name c )  1.0 -120 30 2
assign (resid   26 and name c )   (resid  27 and name n )
       (resid   27 and name ca)   (resid  27 and name c )  1.0 -120 40 2
assign (resid   27 and name c )   (resid  28 and name n )
       (resid   28 and name ca)   (resid  28 and name c )  1.0 -120 40 2
assign (resid   28 and name c )   (resid  29 and name n )
       (resid   29 and name ca)   (resid  29 and name c )  1.0 -120 40 2
assign (resid   29 and name c )   (resid  30 and name n )
       (resid   30 and name ca)   (resid  30 and name c )  1.0 -120 40 2
assign (resid   30 and name c )   (resid  31 and name n )
       (resid   31 and name ca)   (resid  31 and name c )  1.0 -90 90 2
assign (resid   32 and name c )   (resid  33 and name n )
       (resid   33 and name ca)   (resid  33 and name c )  1.0 -60 30 2
assign (resid   33 and name c )   (resid  34 and name n )
       (resid   34 and name ca)   (resid  34 and name c )  1.0 -120 40 2
assign (resid   34 and name c )   (resid  35 and name n )
       (resid   35 and name ca)   (resid  35 and name c )  1.0 -70 40 2
assign (resid   35 and name c )   (resid  36 and name n )
       (resid   36 and name ca)   (resid  36 and name c )  1.0 -120 40 2
assign (resid   37 and name c )   (resid  38 and name n )
       (resid   38 and name ca)   (resid  38 and name c )  1.0 -80 30 2
assign (resid   38 and name c )   (resid  39 and name n )
       (resid   39 and name ca)   (resid  39 and name c )  1.0 -120 40 2
assign (resid   39 and name c )   (resid  40 and name n )
       (resid   40 and name ca)   (resid  40 and name c )  1.0 -120 40 2
assign (resid   40 and name c )   (resid  41 and name n )
       (resid   41 and name ca)   (resid  41 and name c )  1.0 -120 40 2
assign (resid   41 and name c )   (resid  42 and name n )
       (resid   42 and name ca)   (resid  42 and name c )  1.0 -120 40 2
assign (resid   42 and name c )   (resid  43 and name n )
       (resid   43 and name ca)   (resid  43 and name c )  1.0 -120 40 2
assign (resid   43 and name c )   (resid  44 and name n )
       (resid   44 and name ca)   (resid  44 and name c )  1.0 -60 30 2
assign (resid   44 and name c )   (resid  45 and name n )
       (resid   45 and name ca)   (resid  45 and name c )  1.0 -90 30 2
assign (resid   47 and name c )   (resid  48 and name n )
       (resid   48 and name ca)   (resid  48 and name c )  1.0 -120 40 2
assign (resid   48 and name c )   (resid  49 and name n )
       (resid   49 and name ca)   (resid  49 and name c )  1.0 -120 40 2
assign (resid   49 and name c )   (resid  50 and name n )
       (resid   50 and name ca)   (resid  50 and name c )  1.0 -120 40 2
assign (resid   50 and name c )   (resid  51 and name n )
       (resid   51 and name ca)   (resid  51 and name c )  1.0 -120 40 2
assign (resid   51 and name c )   (resid  52 and name n )
       (resid   52 and name ca)   (resid  52 and name c )  1.0 -120 40 2
assign (resid   53 and name c )   (resid  54 and name n )
       (resid   54 and name ca)   (resid  54 and name c )  1.0 -80 40 2
assign (resid   54 and name c )   (resid  55 and name n )
       (resid   55 and name ca)   (resid  55 and name c )  1.0 -80 40 2
assign (resid   55 and name c )   (resid  56 and name n )
       (resid   56 and name ca)   (resid  56 and name c )  1.0 -80 40 2
assign (resid   56 and name c )   (resid  57 and name n )
       (resid   57 and name ca)   (resid  57 and name c )  1.0 -60 25 2
assign (resid   57 and name c )   (resid  58 and name n )
       (resid   58 and name ca)   (resid  58 and name c )  1.0 -60 25 2
assign (resid   58 and name c )   (resid  59 and name n )
       (resid   59 and name ca)   (resid  59 and name c )  1.0 -60 25 2
assign (resid   60 and name c )   (resid  61 and name n )
       (resid   61 and name ca)   (resid  61 and name c )  1.0 -60 25 2
assign (resid   61 and name c )   (resid  62 and name n )
       (resid   62 and name ca)   (resid  62 and name c )  1.0 -60 25 2
assign (resid   62 and name c )   (resid  63 and name n )
       (resid   63 and name ca)   (resid  63 and name c )  1.0 -60 25 2
assign (resid   63 and name c )   (resid  64 and name n )
       (resid   64 and name ca)   (resid  64 and name c )  1.0 -60 25 2

! Psi Restraints

  !!    13
 assign (resid   13 and name n )   (resid   13 and name ca )
        (resid   13 and name c )   (resid   14 and name n )  1.0 140.0 40.0 2
  !!    14
 assign (resid   14 and name n )   (resid   14 and name ca )
        (resid   14 and name c )   (resid   15 and name n )  1.0 140.0 40.0 2
  !!    17
 assign (resid   17 and name n )   (resid   17 and name ca )
        (resid   17 and name c )   (resid   18 and name n )  1.0 -45.0 60.0 2
  !!    19
 assign (resid   19 and name n )   (resid   19 and name ca )
        (resid   19 and name c )   (resid   20 and name n )  1.0 140.0 60.0 2
  !!    20
 assign (resid   20 and name n )   (resid   20 and name ca )
        (resid   20 and name c )   (resid   21 and name n )  1.0 -45.0 40.0 2
  !!    21
 assign (resid   21 and name n )   (resid   21 and name ca )
        (resid   21 and name c )   (resid   22 and name n )  1.0 -45.0 40.0 2
  !!    26
 assign (resid   26 and name n )   (resid   26 and name ca )
        (resid   26 and name c )   (resid   27 and name n )  1.0 140.0 40.0 2
  !!    27
 assign (resid   27 and name n )   (resid   27 and name ca )
        (resid   27 and name c )   (resid   28 and name n )  1.0 140.0 40.0 2
  !!    32
 assign (resid   32 and name n )   (resid   32 and name ca )
        (resid   32 and name c )   (resid   33 and name n )  1.0 -30.0 20 2
  !!    36
 assign (resid   36 and name n )   (resid   36 and name ca )
        (resid   36 and name c )   (resid   37 and name n )  1.0 140.0 40.0 2
  !!    38
 assign (resid   38 and name n )   (resid   38 and name ca )
        (resid   38 and name c )   (resid   39 and name n )  1.0 140.0 40.0 2
  !!    39
 assign (resid   39 and name n )   (resid   39 and name ca )
        (resid   39 and name c )   (resid   40 and name n )  1.0 140.0 40.0 2
  !!    40
 assign (resid   40 and name n )   (resid   40 and name ca )
        (resid   40 and name c )   (resid   41 and name n )  1.0 140.0 40.0 2
  !!    41
 assign (resid   41 and name n )   (resid   41 and name ca )
        (resid   41 and name c )   (resid   42 and name n )  1.0 140.0 40.0 2
  !!    42
 assign (resid   42 and name n )   (resid   42 and name ca )
        (resid   42 and name c )   (resid   43 and name n )  1.0 140.0 40.0 2
  !!    48
 assign (resid   48 and name n )   (resid   48 and name ca )
        (resid   48 and name c )   (resid   49 and name n )  1.0 140.0 40.0 2
  !!    49
 assign (resid   49 and name n )   (resid   49 and name ca )
        (resid   49 and name c )   (resid   50 and name n )  1.0 140.0 40.0 2
  !!    50
 assign (resid   50 and name n )   (resid   50 and name ca )
        (resid   50 and name c )   (resid   51 and name n )  1.0 140.0 40.0 2
  !!    51
 assign (resid   51 and name n )   (resid   51 and name ca )
        (resid   51 and name c )   (resid   52 and name n )  1.0 140.0 40.0 2
  !!    58
 assign (resid   58 and name n )   (resid   58 and name ca )
        (resid   58 and name c )   (resid   59 and name n )  1.0 -45.0 60.0 2
  !!    60
 assign (resid   60 and name n )   (resid   60 and name ca )
        (resid   60 and name c )   (resid   61 and name n )  1.0 -45.0 40.0 2
  !!    62
 assign (resid   62 and name n )   (resid   62 and name ca )
        (resid   62 and name c )   (resid   63 and name n )  1.0 -45.0 40.0 2

! Chi-1 restraints

assign (resid   9 and name n )   (resid   9 and name ca )
       (resid   9 and name cb)   (resid   9 and name sg )  1.0 -60 30 2
assign (resid  11 and name n )   (resid  11 and name ca )
       (resid  11 and name cb)   (resid  11 and name sg )  1.0 -60 30 2
assign (resid  13 and name n )   (resid  13 and name ca )
       (resid  13 and name cb)   (resid  13 and name cg )  1.0 -60 30 2
assign (resid  18 and name n )   (resid  18 and name ca )
       (resid  18 and name cb)   (resid  18 and name cg2)  1.0 -60 30 2
assign (resid  20 and name n )   (resid  20 and name ca )
       (resid  20 and name cb)   (resid  20 and name cg )  1.0 180 30 2
assign (resid  22 and name n )   (resid  22 and name ca )
       (resid  22 and name cb)   (resid  22 and name cg )  1.0  60 30 2
assign (resid  23 and name n )   (resid  23 and name ca )
       (resid  23 and name cb)   (resid  23 and name cg1)  1.0 180 30 2
assign (resid  26 and name n )   (resid  26 and name ca )
       (resid  26 and name cb)   (resid  26 and name cg )  1.0 -60 30 2
assign (resid  28 and name n )   (resid  28 and name ca )
       (resid  28 and name cb)   (resid  28 and name cg1)  1.0 -60 30 2
assign (resid  30 and name n )   (resid  30 and name ca )
       (resid  30 and name cb)   (resid  30 and name cg )  1.0 180 30 2
assign (resid  34 and name n )   (resid  34 and name ca )
       (resid  34 and name cb)   (resid  34 and name sg )  1.0 -60 30 2
assign (resid  37 and name n )   (resid  37 and name ca )
       (resid  37 and name cb)   (resid  37 and name cg )  1.0 -60 40 2
assign (resid  38 and name n )   (resid  38 and name ca )
       (resid  38 and name cb)   (resid  38 and name cg1)  1.0 -60 30 2
assign (resid  39 and name n )   (resid  39 and name ca )
       (resid  39 and name cb)   (resid  39 and name cg1)  1.0 -60 30 2
assign (resid  42 and name n )   (resid  42 and name ca )
       (resid  42 and name cb)   (resid  42 and name cg )  1.0 -60 30 2
assign (resid  49 and name n )   (resid  49 and name ca )
       (resid  49 and name cb)   (resid  49 and name cg1)  1.0 -60 30 2
assign (resid  50 and name n )   (resid  50 and name ca )
       (resid  50 and name cb)   (resid  50 and name sg )  1.0 -60 30 2
assign (resid  51 and name n )   (resid  51 and name ca )
       (resid  51 and name cb)   (resid  51 and name cg1)  1.0 -60 30 2
assign (resid  57 and name n )   (resid  57 and name ca )
       (resid  57 and name cb)   (resid  57 and name cg )  1.0  60 30 2
assign (resid  58 and name n )   (resid  58 and name ca )
       (resid  58 and name cb)   (resid  58 and name cg1)  1.0 -60 30 2

! Chi-2 restraints

assign (resid  26 and name ca)   (resid  26 and name cb )
       (resid  26 and name cg)   (resid  26 and name cd1)  1.0 180 30 2
assign (resid  42 and name ca)   (resid  42 and name cb )
       (resid  42 and name cg)   (resid  42 and name cd1)  1.0 180 30 2
assign (resid  55 and name ca)   (resid  55 and name cb )
       (resid  55 and name cg)   (resid  55 and name cd1)  1.0 180 30 2


  Entry H atom name         Submitted Coord H atom name
    1   1H    LYS   1           HT3      LYS   1  36.037 -13.283  -0.011
    2   2H    LYS   1           HT2      LYS   1  36.777 -12.694  -1.422
    3   3H    LYS   1           HT1      LYS   1  35.169 -13.237  -1.467
    4    HA   LYS   1           HA       LYS   1  35.715 -15.390  -1.607
    5   1HB   LYS   1           HB2      LYS   1  37.467 -13.751  -3.042
    6   2HB   LYS   1           HB1      LYS   1  38.526 -14.935  -2.277
    7   1HG   LYS   1           HG2      LYS   1  36.925 -16.731  -3.121
    8   2HG   LYS   1           HG1      LYS   1  36.163 -15.469  -4.092
    9   1HD   LYS   1           HD2      LYS   1  37.789 -16.521  -5.504
   10   2HD   LYS   1           HD1      LYS   1  38.467 -14.961  -5.037
   11   1HE   LYS   1           HE2      LYS   1  39.127 -17.074  -3.120
   12   2HE   LYS   1           HE1      LYS   1  39.717 -17.430  -4.743
   13   1HZ   LYS   1           HZ3      LYS   1  40.463 -14.952  -4.651
   14   2HZ   LYS   1           HZ2      LYS   1  40.389 -15.190  -2.970
   15   3HZ   LYS   1           HZ1      LYS   1  41.409 -16.157  -3.923
   16    HA   PRO   2           HA       PRO   2  39.316 -16.230   1.403
   17   1HB   PRO   2           HB2      PRO   2  40.664 -14.136   2.522
   18   2HB   PRO   2           HB1      PRO   2  41.123 -14.903   0.994
   19   1HG   PRO   2           HG2      PRO   2  39.840 -12.282   1.467
   20   2HG   PRO   2           HG1      PRO   2  40.835 -12.825   0.109
   21   1HD   PRO   2           HD2      PRO   2  38.007 -12.598   0.143
   22   2HD   PRO   2           HD1      PRO   2  38.995 -13.373  -1.116
   23    H    VAL   3           HN       VAL   3  38.826 -13.105   2.976
   24    HA   VAL   3           HA       VAL   3  36.597 -13.748   4.546
   25    HB   VAL   3           HB       VAL   3  38.052 -15.489   5.518
   26   1HG1  VAL   3          HG13      VAL   3  40.196 -14.228   5.096
   27   2HG1  VAL   3          HG12      VAL   3  39.791 -13.199   6.470
   28   3HG1  VAL   3          HG11      VAL   3  40.071 -14.924   6.712
   29   1HG2  VAL   3          HG23      VAL   3  36.344 -14.201   6.896
   30   2HG2  VAL   3          HG22      VAL   3  37.637 -14.963   7.823
   31   3HG2  VAL   3          HG21      VAL   3  37.686 -13.229   7.501
   32    H    SER   4           HN       SER   4  39.738 -12.162   4.569
   33    HA   SER   4           HA       SER   4  38.641  -9.551   4.724
   34   1HB   SER   4           HB2      SER   4  38.133 -10.155   7.039
   35   2HB   SER   4           HB1      SER   4  39.807 -10.635   7.300
   36    HG   SER   4           HG       SER   4  38.832  -8.049   6.639
   37    H    LEU   5           HN       LEU   5  40.629 -10.998   3.230
   38    HA   LEU   5           HA       LEU   5  42.841  -9.120   3.552
   39   1HB   LEU   5           HB2      LEU   5  43.144 -12.109   3.813
   40   2HB   LEU   5           HB1      LEU   5  44.477 -11.085   3.280
   41    HG   LEU   5           HG       LEU   5  42.933 -10.691   5.860
   42   1HD1  LEU   5          HD12      LEU   5  44.571 -12.757   5.474
   43   2HD1  LEU   5          HD11      LEU   5  45.803 -11.527   5.757
   44   3HD1  LEU   5          HD13      LEU   5  44.585 -11.853   6.989
   45   1HD2  LEU   5          HD21      LEU   5  45.266  -9.308   4.540
   46   2HD2  LEU   5          HD23      LEU   5  43.822  -8.592   5.255
   47   3HD2  LEU   5          HD22      LEU   5  45.076  -9.270   6.293
   48    H    SER   6           HN       SER   6  42.225  -8.257   1.577
   49    HA   SER   6           HA       SER   6  43.358  -9.442  -0.728
   50   1HB   SER   6           HB2      SER   6  40.484  -9.955  -0.242
   51   2HB   SER   6           HB1      SER   6  40.909  -9.416  -1.864
   52    HG   SER   6           HG       SER   6  42.218 -11.522  -0.477
   53    H    TYR   7           HN       TYR   7  40.372  -7.595  -0.362
   54    HA   TYR   7           HA       TYR   7  41.298  -5.539  -2.137
   55   1HB   TYR   7           HB2      TYR   7  39.165  -4.402  -1.559
   56   2HB   TYR   7           HB1      TYR   7  38.943  -6.061  -2.110
   57    HD1  TYR   7           HD1      TYR   7  39.139  -3.913   0.908
   58    HD2  TYR   7           HD2      TYR   7  38.006  -7.720  -0.704
   59    HE1  TYR   7           HE1      TYR   7  37.982  -4.465   3.036
   60    HE2  TYR   7           HE2      TYR   7  36.848  -8.282   1.420
   61    HH   TYR   7           HH       TYR   7  36.190  -5.950   3.819
   62    H    ARG   8           HN       ARG   8  41.149  -6.002   1.298
   63    HA   ARG   8           HA       ARG   8  41.449  -3.354   2.189
   64   1HB   ARG   8           HB2      ARG   8  42.603  -5.861   3.439
   65   2HB   ARG   8           HB1      ARG   8  42.331  -4.321   4.254
   66   1HG   ARG   8           HG2      ARG   8  39.892  -4.528   3.708
   67   2HG   ARG   8           HG1      ARG   8  40.218  -6.141   3.071
   68   1HD   ARG   8           HD2      ARG   8  39.436  -6.213   5.427
   69   2HD   ARG   8           HD1      ARG   8  41.059  -6.869   5.243
   70    HE   ARG   8           HE       ARG   8  40.768  -4.051   6.049
   71   1HH1  ARG   8          HH21      ARG   8  43.333  -5.747   6.176
   72   2HH1  ARG   8          HH22      ARG   8  43.442  -6.060   7.876
   73   1HH2  ARG   8          HH11      ARG   8  40.161  -5.142   8.524
   74   2HH2  ARG   8          HH12      ARG   8  41.646  -5.717   9.205
   75    H    CYS   9           HN       CYS   9  43.681  -3.039   3.618
   76    HA   CYS   9           HA       CYS   9  45.602  -2.121   1.817
   77   1HB   CYS   9           HB2      CYS   9  45.603  -2.704   4.752
   78   2HB   CYS   9           HB1      CYS   9  47.131  -2.339   3.959
   79    HA   PRO  10           HA       PRO  10  47.680  -5.998   0.919
   80   1HB   PRO  10           HB2      PRO  10  49.659  -4.993  -0.671
   81   2HB   PRO  10           HB1      PRO  10  47.987  -5.212  -1.210
   82   1HG   PRO  10           HG2      PRO  10  49.435  -2.724  -0.561
   83   2HG   PRO  10           HG1      PRO  10  48.026  -2.970  -1.601
   84   1HD   PRO  10           HD2      PRO  10  48.030  -1.961   1.066
   85   2HD   PRO  10           HD1      PRO  10  46.610  -2.377   0.080
   86    H    CYS  11           HN       CYS  11  49.393  -3.167   2.097
   87    HA   CYS  11           HA       CYS  11  51.753  -4.652   2.904
   88   1HB   CYS  11           HB2      CYS  11  50.853  -1.795   3.199
   89   2HB   CYS  11           HB1      CYS  11  52.229  -2.407   4.115
   90    H    ARG  12           HN       ARG  12  52.338  -5.157   4.969
   91    HA   ARG  12           HA       ARG  12  50.283  -4.850   7.071
   92   1HB   ARG  12           HB2      ARG  12  51.968  -7.329   6.659
   93   2HB   ARG  12           HB1      ARG  12  50.680  -7.102   7.843
   94   1HG   ARG  12           HG2      ARG  12  49.013  -6.942   6.094
   95   2HG   ARG  12           HG1      ARG  12  50.260  -6.951   4.845
   96   1HD   ARG  12           HD2      ARG  12  50.955  -9.227   5.970
   97   2HD   ARG  12           HD1      ARG  12  49.306  -9.202   6.586
   98    HE   ARG  12           HE       ARG  12  49.738  -8.869   3.690
   99   1HH1  ARG  12          HH11      ARG  12  47.109  -9.371   3.746
  100   2HH1  ARG  12          HH12      ARG  12  46.858 -11.072   3.956
  101   1HH2  ARG  12          HH21      ARG  12  50.072 -11.673   5.111
  102   2HH2  ARG  12          HH22      ARG  12  48.536 -12.375   4.729
  103    H    PHE  13           HN       PHE  13  53.659  -5.622   6.350
  104    HA   PHE  13           HA       PHE  13  54.425  -4.336   8.907
  105   1HB   PHE  13           HB2      PHE  13  56.004  -6.438   7.410
  106   2HB   PHE  13           HB1      PHE  13  56.364  -5.770   9.001
  107    HD1  PHE  13           HD2      PHE  13  54.880  -6.268  10.940
  108    HD2  PHE  13           HD1      PHE  13  54.328  -8.143   7.115
  109    HE1  PHE  13           HE2      PHE  13  53.441  -7.991  11.992
  110    HE2  PHE  13           HE1      PHE  13  52.889  -9.867   8.167
  111    HZ   PHE  13           HZ       PHE  13  52.445  -9.791  10.606
  112    H    PHE  14           HN       PHE  14  55.806  -2.666   8.806
  113    HA   PHE  14           HA       PHE  14  56.846  -1.946   6.136
  114   1HB   PHE  14           HB2      PHE  14  55.970  -0.294   8.486
  115   2HB   PHE  14           HB1      PHE  14  57.088   0.367   7.292
  116    HD1  PHE  14           HD1      PHE  14  53.942  -1.699   7.284
  117    HD2  PHE  14           HD2      PHE  14  56.136   1.568   5.589
  118    HE1  PHE  14           HE1      PHE  14  52.058  -1.238   5.737
  119    HE2  PHE  14           HE2      PHE  14  54.262   2.036   4.041
  120    HZ   PHE  14           HZ       PHE  14  52.216   0.632   4.114
  121    H    GLU  15           HN       GLU  15  58.962  -1.718   5.810
  122    HA   GLU  15           HA       GLU  15  60.750  -2.271   8.080
  123   1HB   GLU  15           HB2      GLU  15  61.381  -2.194   5.119
  124   2HB   GLU  15           HB1      GLU  15  62.446  -2.763   6.405
  125   1HG   GLU  15           HG2      GLU  15  59.723  -3.990   6.133
  126   2HG   GLU  15           HG1      GLU  15  60.999  -4.488   5.021
  127    H    SER  16           HN       SER  16  60.251  -0.036   8.849
  128    HA   SER  16           HA       SER  16  61.018   2.279   7.445
  129   1HB   SER  16           HB2      SER  16  61.270   3.276   9.780
  130   2HB   SER  16           HB1      SER  16  59.694   2.597   9.385
  131    HG   SER  16           HG       SER  16  60.654   1.961  11.462
  132    H    HIS  17           HN       HIS  17  62.876  -0.069   9.253
  133    HA   HIS  17           HA       HIS  17  65.228   1.394   9.708
  134   1HB   HIS  17           HB2      HIS  17  64.578  -1.504   9.416
  135   2HB   HIS  17           HB1      HIS  17  66.273  -1.023   9.346
  136    HD1  HIS  17           HD1      HIS  17  64.436  -2.452  11.756
  137    HD2  HIS  17           HD2      HIS  17  66.207   1.321  11.686
  138    HE1  HIS  17           HE1      HIS  17  64.703  -1.740  14.172
  139    H    VAL  18           HN       VAL  18  63.877   0.180   6.762
  140    HA   VAL  18           HA       VAL  18  66.117  -0.193   5.160
  141    HB   VAL  18           HB       VAL  18  63.398   0.924   4.412
  142   1HG1  VAL  18          HG12      VAL  18  65.594  -0.286   2.700
  143   2HG1  VAL  18          HG11      VAL  18  63.957   0.050   2.139
  144   3HG1  VAL  18          HG13      VAL  18  65.009   1.376   2.629
  145   1HG2  VAL  18          HG22      VAL  18  63.585  -1.371   5.548
  146   2HG2  VAL  18          HG21      VAL  18  62.766  -1.328   3.987
  147   3HG2  VAL  18          HG23      VAL  18  64.431  -1.895   4.094
  148    H    ALA  19           HN       ALA  19  67.000   1.164   3.536
  149    HA   ALA  19           HA       ALA  19  66.758   4.057   3.866
  150   1HB   ALA  19           HB3      ALA  19  68.672   3.030   5.340
  151   2HB   ALA  19           HB2      ALA  19  69.519   2.885   3.800
  152   3HB   ALA  19           HB1      ALA  19  68.993   4.469   4.372
  153    H    ARG  20           HN       ARG  20  67.118   5.136   1.985
  154    HA   ARG  20           HA       ARG  20  66.743   4.032  -0.472
  155   1HB   ARG  20           HB2      ARG  20  66.978   6.524   0.256
  156   2HB   ARG  20           HB1      ARG  20  68.642   6.322  -0.279
  157   1HG   ARG  20           HG2      ARG  20  67.787   5.461  -2.468
  158   2HG   ARG  20           HG1      ARG  20  66.150   5.835  -1.928
  159   1HD   ARG  20           HD2      ARG  20  66.453   8.101  -2.122
  160   2HD   ARG  20           HD1      ARG  20  68.160   8.015  -1.698
  161    HE   ARG  20           HE       ARG  20  67.944   6.801  -4.181
  162   1HH1  ARG  20          HH21      ARG  20  68.536   9.802  -2.812
  163   2HH1  ARG  20          HH22      ARG  20  68.223  10.729  -4.241
  164   1HH2  ARG  20          HH11      ARG  20  66.965   8.039  -6.031
  165   2HH2  ARG  20          HH12      ARG  20  67.334   9.731  -6.064
  166    H    ALA  21           HN       ALA  21  69.772   4.129   1.274
  167    HA   ALA  21           HA       ALA  21  71.552   3.602  -0.835
  168   1HB   ALA  21           HB1      ALA  21  71.680   2.818   2.081
  169   2HB   ALA  21           HB3      ALA  21  73.015   2.615   0.947
  170   3HB   ALA  21           HB2      ALA  21  72.417   4.231   1.324
  171    H    ASN  22           HN       ASN  22  70.226   1.266   1.514
  172    HA   ASN  22           HA       ASN  22  71.023  -0.975  -0.112
  173   1HB   ASN  22           HB2      ASN  22  69.881  -2.318   1.623
  174   2HB   ASN  22           HB1      ASN  22  71.051  -1.193   2.303
  175   1HD2  ASN  22          HD21      ASN  22  67.901  -2.303   2.670
  176   2HD2  ASN  22          HD22      ASN  22  67.259  -0.985   3.523
  177    H    VAL  23           HN       VAL  23  68.432   1.133  -0.405
  178    HA   VAL  23           HA       VAL  23  66.431  -0.841  -1.116
  179    HB   VAL  23           HB       VAL  23  66.447   2.134  -1.682
  180   1HG1  VAL  23          HG13      VAL  23  64.860   0.605  -2.973
  181   2HG1  VAL  23          HG12      VAL  23  64.094   0.253  -1.424
  182   3HG1  VAL  23          HG11      VAL  23  64.098   1.901  -2.051
  183   1HG2  VAL  23          HG22      VAL  23  66.382   0.850   0.818
  184   2HG2  VAL  23          HG21      VAL  23  65.895   2.509   0.480
  185   3HG2  VAL  23          HG23      VAL  23  64.696   1.218   0.463
  186    H    LYS  24           HN       LYS  24  66.041  -1.642  -3.097
  187    HA   LYS  24           HA       LYS  24  67.977  -1.034  -5.195
  188   1HB   LYS  24           HB2      LYS  24  67.088  -3.398  -4.451
  189   2HB   LYS  24           HB1      LYS  24  65.764  -3.014  -5.552
  190   1HG   LYS  24           HG2      LYS  24  67.557  -2.427  -7.279
  191   2HG   LYS  24           HG1      LYS  24  68.713  -3.197  -6.193
  192   1HD   LYS  24           HD2      LYS  24  67.575  -5.308  -6.342
  193   2HD   LYS  24           HD1      LYS  24  66.207  -4.576  -7.182
  194   1HE   LYS  24           HE2      LYS  24  67.517  -4.159  -9.143
  195   2HE   LYS  24           HE1      LYS  24  69.018  -4.544  -8.301
  196   1HZ   LYS  24           HZ3      LYS  24  67.872  -6.812  -7.924
  197   2HZ   LYS  24           HZ2      LYS  24  66.896  -6.354  -9.237
  198   3HZ   LYS  24           HZ1      LYS  24  68.579  -6.481  -9.430
  199    H    HIS  25           HN       HIS  25  64.423  -1.248  -4.921
  200    HA   HIS  25           HA       HIS  25  64.193   0.974  -6.820
  201   1HB   HIS  25           HB2      HIS  25  64.128  -1.428  -7.948
  202   2HB   HIS  25           HB1      HIS  25  62.464  -1.398  -7.365
  203    HD1  HIS  25           HD1      HIS  25  64.712   1.219  -9.020
  204    HD2  HIS  25           HD2      HIS  25  60.875  -0.374  -9.365
  205    HE1  HIS  25           HE1      HIS  25  63.589   2.461 -10.921
  206    H    LEU  26           HN       LEU  26  61.871   1.647  -7.067
  207    HA   LEU  26           HA       LEU  26  60.389   1.154  -4.557
  208   1HB   LEU  26           HB2      LEU  26  60.947   3.705  -6.000
  209   2HB   LEU  26           HB1      LEU  26  59.461   3.546  -5.078
  210    HG   LEU  26           HG       LEU  26  62.261   3.117  -3.989
  211   1HD1  LEU  26          HD13      LEU  26  61.143   5.512  -4.575
  212   2HD1  LEU  26          HD12      LEU  26  60.456   5.250  -2.972
  213   3HD1  LEU  26          HD11      LEU  26  62.205   5.267  -3.189
  214   1HD2  LEU  26          HD22      LEU  26  59.692   2.242  -3.047
  215   2HD2  LEU  26          HD21      LEU  26  61.258   2.078  -2.255
  216   3HD2  LEU  26          HD23      LEU  26  60.270   3.509  -1.966
  217    H    LYS  27           HN       LYS  27  58.218   0.968  -4.663
  218    HA   LYS  27           HA       LYS  27  56.837   1.304  -7.223
  219   1HB   LYS  27           HB2      LYS  27  57.376  -1.327  -5.934
  220   2HB   LYS  27           HB1      LYS  27  55.764  -1.070  -6.604
  221   1HG   LYS  27           HG2      LYS  27  56.693  -0.521  -8.778
  222   2HG   LYS  27           HG1      LYS  27  58.334  -0.580  -8.134
  223   1HD   LYS  27           HD2      LYS  27  58.342  -2.895  -7.985
  224   2HD   LYS  27           HD1      LYS  27  56.589  -2.993  -7.818
  225   1HE   LYS  27           HE2      LYS  27  56.289  -2.431 -10.171
  226   2HE   LYS  27           HE1      LYS  27  58.025  -2.184 -10.363
  227   1HZ   LYS  27           HZ3      LYS  27  56.796  -4.751  -9.522
  228   2HZ   LYS  27           HZ2      LYS  27  57.231  -4.385 -11.123
  229   3HZ   LYS  27           HZ1      LYS  27  58.423  -4.477  -9.915
  230    H    ILE  28           HN       ILE  28  54.500   1.282  -6.981
  231    HA   ILE  28           HA       ILE  28  53.577   1.565  -4.195
  232    HB   ILE  28           HB       ILE  28  52.808   3.415  -6.465
  233   1HG1  ILE  28          HG12      ILE  28  54.576   3.960  -4.059
  234   2HG1  ILE  28          HG11      ILE  28  55.184   3.681  -5.692
  235   1HG2  ILE  28          HG21      ILE  28  52.137   3.261  -3.523
  236   2HG2  ILE  28          HG23      ILE  28  51.921   4.739  -4.461
  237   3HG2  ILE  28          HG22      ILE  28  51.026   3.282  -4.892
  238   1HD1  ILE  28          HD13      ILE  28  53.058   5.747  -5.364
  239   2HD1  ILE  28          HD12      ILE  28  54.672   6.149  -4.779
  240   3HD1  ILE  28          HD11      ILE  28  54.431   5.714  -6.470
  241    H    LEU  29           HN       LEU  29  51.344   1.180  -3.873
  242    HA   LEU  29           HA       LEU  29  50.028  -0.287  -6.085
  243   1HB   LEU  29           HB2      LEU  29  49.931  -0.889  -3.118
  244   2HB   LEU  29           HB1      LEU  29  48.968  -1.708  -4.350
  245    HG   LEU  29           HG       LEU  29  51.998  -1.603  -4.354
  246   1HD1  LEU  29          HD11      LEU  29  50.920  -2.903  -2.439
  247   2HD1  LEU  29          HD13      LEU  29  50.234  -3.965  -3.668
  248   3HD1  LEU  29          HD12      LEU  29  51.984  -3.836  -3.492
  249   1HD2  LEU  29          HD23      LEU  29  49.901  -2.979  -6.039
  250   2HD2  LEU  29          HD22      LEU  29  51.231  -1.952  -6.574
  251   3HD2  LEU  29          HD21      LEU  29  51.560  -3.574  -5.965
  252    H    ASN  30           HN       ASN  30  48.388   0.896  -6.798
  253    HA   ASN  30           HA       ASN  30  47.069   2.847  -5.108
  254   1HB   ASN  30           HB2      ASN  30  47.544   3.155  -7.590
  255   2HB   ASN  30           HB1      ASN  30  46.238   2.006  -7.887
  256   1HD2  ASN  30          HD22      ASN  30  44.990   5.621  -7.689
  257   2HD2  ASN  30          HD21      ASN  30  46.333   4.962  -8.493
  258    H    THR  31           HN       THR  31  45.735   2.050  -3.603
  259    HA   THR  31           HA       THR  31  43.730   0.044  -4.451
  260    HB   THR  31           HB       THR  31  44.380   0.442  -1.566
  261    HG1  THR  31           HG1      THR  31  46.411   0.179  -2.244
  262   1HG2  THR  31          HG23      THR  31  43.309  -1.672  -3.377
  263   2HG2  THR  31          HG22      THR  31  44.181  -2.198  -1.937
  264   3HG2  THR  31          HG21      THR  31  42.754  -1.175  -1.778
  265    HA   PRO  32           HA       PRO  32  40.828   3.238  -3.360
  266   1HB   PRO  32           HB2      PRO  32  38.532   1.767  -3.458
  267   2HB   PRO  32           HB1      PRO  32  39.417   2.302  -4.895
  268   1HG   PRO  32           HG2      PRO  32  39.204  -0.398  -3.725
  269   2HG   PRO  32           HG1      PRO  32  39.583   0.086  -5.384
  270   1HD   PRO  32           HD2      PRO  32  41.426  -0.767  -3.378
  271   2HD   PRO  32           HD1      PRO  32  41.816  -0.132  -4.992
  272    H    ASN  33           HN       ASN  33  40.145   0.124  -1.781
  273    HA   ASN  33           HA       ASN  33  38.750   1.131   0.426
  274   1HB   ASN  33           HB2      ASN  33  40.309  -1.402  -0.023
  275   2HB   ASN  33           HB1      ASN  33  39.559  -1.053   1.535
  276   1HD2  ASN  33          HD22      ASN  33  36.356  -1.967   0.427
  277   2HD2  ASN  33          HD21      ASN  33  37.390  -1.632   1.731
  278    H    CYS  34           HN       CYS  34  42.151   1.006  -0.279
  279    HA   CYS  34           HA       CYS  34  42.735   2.085   2.417
  280   1HB   CYS  34           HB2      CYS  34  44.155   0.041   0.773
  281   2HB   CYS  34           HB1      CYS  34  45.138   1.164   1.711
  282    H    ALA  35           HN       ALA  35  45.129   3.083   2.209
  283    HA   ALA  35           HA       ALA  35  44.858   5.225   0.234
  284   1HB   ALA  35           HB3      ALA  35  45.376   5.634   2.710
  285   2HB   ALA  35           HB2      ALA  35  46.983   4.993   2.368
  286   3HB   ALA  35           HB1      ALA  35  46.420   6.447   1.544
  287    H    LEU  36           HN       LEU  36  47.499   5.956  -0.116
  288    HA   LEU  36           HA       LEU  36  48.359   3.973  -2.048
  289   1HB   LEU  36           HB2      LEU  36  49.144   6.764  -1.348
  290   2HB   LEU  36           HB1      LEU  36  50.333   5.753  -2.171
  291    HG   LEU  36           HG       LEU  36  47.537   5.775  -3.229
  292   1HD1  LEU  36          HD12      LEU  36  49.433   8.081  -3.225
  293   2HD1  LEU  36          HD11      LEU  36  48.567   7.741  -4.724
  294   3HD1  LEU  36          HD13      LEU  36  47.670   8.077  -3.243
  295   1HD2  LEU  36          HD22      LEU  36  49.410   4.324  -4.114
  296   2HD2  LEU  36          HD21      LEU  36  48.683   5.383  -5.323
  297   3HD2  LEU  36          HD23      LEU  36  50.239   5.801  -4.606
  298    H    GLN  37           HN       GLN  37  49.171   2.187  -1.073
  299    HA   GLN  37           HA       GLN  37  51.078   2.406   1.121
  300   1HB   GLN  37           HB2      GLN  37  50.239  -0.072  -0.408
  301   2HB   GLN  37           HB1      GLN  37  51.056  -0.015   1.153
  302   1HG   GLN  37           HG2      GLN  37  48.903  -0.266   1.914
  303   2HG   GLN  37           HG1      GLN  37  48.915   1.487   1.756
  304   1HE2  GLN  37          HE22      GLN  37  45.993  -0.096  -0.114
  305   2HE2  GLN  37          HE21      GLN  37  46.583  -0.345   1.456
  306    H    ILE  38           HN       ILE  38  53.041   3.158   0.491
  307    HA   ILE  38           HA       ILE  38  54.153   2.548  -2.085
  308    HB   ILE  38           HB       ILE  38  55.635   3.641   0.313
  309   1HG1  ILE  38          HG12      ILE  38  54.327   5.244  -1.896
  310   2HG1  ILE  38          HG11      ILE  38  53.493   4.894  -0.382
  311   1HG2  ILE  38          HG23      ILE  38  56.871   2.763  -1.760
  312   2HG2  ILE  38          HG22      ILE  38  56.118   4.089  -2.644
  313   3HG2  ILE  38          HG21      ILE  38  57.211   4.432  -1.303
  314   1HD1  ILE  38          HD11      ILE  38  55.782   5.785   0.659
  315   2HD1  ILE  38          HD13      ILE  38  55.864   6.641  -0.880
  316   3HD1  ILE  38          HD12      ILE  38  54.491   6.894   0.197
  317    H    VAL  39           HN       VAL  39  55.053   0.749  -2.653
  318    HA   VAL  39           HA       VAL  39  56.130  -1.063  -0.595
  319    HB   VAL  39           HB       VAL  39  56.089  -2.785  -2.383
  320   1HG1  VAL  39          HG13      VAL  39  54.109  -2.263  -0.858
  321   2HG1  VAL  39          HG12      VAL  39  53.415  -1.380  -2.217
  322   3HG1  VAL  39          HG11      VAL  39  53.721  -3.111  -2.355
  323   1HG2  VAL  39          HG23      VAL  39  56.319  -0.991  -4.220
  324   2HG2  VAL  39          HG22      VAL  39  55.227  -2.336  -4.548
  325   3HG2  VAL  39          HG21      VAL  39  54.577  -0.772  -4.054
  326    H    ALA  40           HN       ALA  40  58.093  -2.367  -1.489
  327    HA   ALA  40           HA       ALA  40  59.843  -0.871  -3.244
  328   1HB   ALA  40           HB2      ALA  40  60.002   0.327  -1.048
  329   2HB   ALA  40           HB1      ALA  40  60.632  -1.162  -0.346
  330   3HB   ALA  40           HB3      ALA  40  61.529  -0.341  -1.623
  331    H    ARG  41           HN       ARG  41  62.164  -1.797  -2.941
  332    HA   ARG  41           HA       ARG  41  62.131  -4.668  -2.349
  333   1HB   ARG  41           HB2      ARG  41  61.575  -4.436  -4.762
  334   2HB   ARG  41           HB1      ARG  41  63.088  -3.563  -4.995
  335   1HG   ARG  41           HG2      ARG  41  64.014  -5.595  -5.389
  336   2HG   ARG  41           HG1      ARG  41  63.912  -5.838  -3.646
  337   1HD   ARG  41           HD2      ARG  41  61.957  -7.109  -3.806
  338   2HD   ARG  41           HD1      ARG  41  61.528  -6.434  -5.374
  339    HE   ARG  41           HE       ARG  41  63.733  -8.379  -4.976
  340   1HH1  ARG  41          HH21      ARG  41  60.636  -8.129  -6.196
  341   2HH1  ARG  41          HH22      ARG  41  61.002  -8.714  -7.785
  342   1HH2  ARG  41          HH11      ARG  41  64.436  -8.648  -7.308
  343   2HH2  ARG  41          HH12      ARG  41  63.153  -9.008  -8.414
  344    H    LEU  42           HN       LEU  42  63.732  -4.869  -0.916
  345    HA   LEU  42           HA       LEU  42  65.948  -3.029  -0.839
  346   1HB   LEU  42           HB2      LEU  42  65.659  -5.566   0.768
  347   2HB   LEU  42           HB1      LEU  42  66.615  -4.143   1.148
  348    HG   LEU  42           HG       LEU  42  63.598  -4.150   0.925
  349   1HD1  LEU  42          HD13      LEU  42  65.484  -4.465   3.244
  350   2HD1  LEU  42          HD12      LEU  42  63.908  -3.708   3.477
  351   3HD1  LEU  42          HD11      LEU  42  64.011  -5.364   2.882
  352   1HD2  LEU  42          HD22      LEU  42  65.640  -2.082   1.780
  353   2HD2  LEU  42          HD21      LEU  42  64.492  -1.965   0.445
  354   3HD2  LEU  42          HD23      LEU  42  63.915  -1.930   2.111
  355    H    LYS  43           HN       LYS  43  68.153  -3.634  -0.878
  356    HA   LYS  43           HA       LYS  43  68.743  -5.628  -2.942
  357   1HB   LYS  43           HB2      LYS  43  69.946  -3.116  -2.036
  358   2HB   LYS  43           HB1      LYS  43  71.138  -4.387  -2.280
  359   1HG   LYS  43           HG2      LYS  43  69.014  -3.904  -4.352
  360   2HG   LYS  43           HG1      LYS  43  70.449  -2.879  -4.304
  361   1HD   LYS  43           HD2      LYS  43  71.650  -5.276  -4.116
  362   2HD   LYS  43           HD1      LYS  43  70.204  -5.766  -5.000
  363   1HE   LYS  43           HE2      LYS  43  70.785  -4.585  -6.878
  364   2HE   LYS  43           HE1      LYS  43  71.564  -3.300  -5.955
  365   1HZ   LYS  43           HZ2      LYS  43  73.308  -5.046  -5.411
  366   2HZ   LYS  43           HZ1      LYS  43  72.642  -5.953  -6.683
  367   3HZ   LYS  43           HZ3      LYS  43  73.304  -4.422  -6.991
  368    H    ASN  44           HN       ASN  44  70.184  -4.611   0.147
  369    HA   ASN  44           HA       ASN  44  71.913  -6.701   0.588
  370   1HB   ASN  44           HB2      ASN  44  71.361  -4.564   2.023
  371   2HB   ASN  44           HB1      ASN  44  70.323  -5.683   2.907
  372   1HD2  ASN  44          HD22      ASN  44  73.845  -5.736   4.307
  373   2HD2  ASN  44          HD21      ASN  44  72.767  -4.467   3.980
  374    H    ASN  45           HN       ASN  45  68.440  -6.701   0.877
  375    HA   ASN  45           HA       ASN  45  68.494  -9.409   2.050
  376   1HB   ASN  45           HB2      ASN  45  66.039  -7.704   1.632
  377   2HB   ASN  45           HB1      ASN  45  66.234  -9.089   2.701
  378   1HD2  ASN  45          HD22      ASN  45  66.514  -5.935   4.713
  379   2HD2  ASN  45          HD21      ASN  45  65.319  -6.594   3.708
  380    H    ASN  46           HN       ASN  46  67.581  -7.561  -0.773
  381    HA   ASN  46           HA       ASN  46  66.904  -8.195  -2.875
  382   1HB   ASN  46           HB2      ASN  46  68.236 -10.632  -1.822
  383   2HB   ASN  46           HB1      ASN  46  67.139 -10.877  -3.180
  384   1HD2  ASN  46          HD22      ASN  46  69.974 -10.051  -5.163
  385   2HD2  ASN  46          HD21      ASN  46  68.977 -11.315  -4.624
  386    H    ARG  47           HN       ARG  47  64.898  -7.668  -1.335
  387    HA   ARG  47           HA       ARG  47  62.841  -9.553  -2.155
  388   1HB   ARG  47           HB2      ARG  47  63.617  -9.179   0.718
  389   2HB   ARG  47           HB1      ARG  47  61.929  -9.475   0.300
  390   1HG   ARG  47           HG2      ARG  47  62.736 -11.476  -1.048
  391   2HG   ARG  47           HG1      ARG  47  64.314 -11.240  -0.296
  392   1HD   ARG  47           HD2      ARG  47  63.366 -12.740   1.192
  393   2HD   ARG  47           HD1      ARG  47  62.897 -11.214   1.933
  394    HE   ARG  47           HE       ARG  47  60.896 -12.036   0.096
  395   1HH1  ARG  47          HH11      ARG  47  61.579 -14.592   1.653
  396   2HH1  ARG  47          HH12      ARG  47  60.440 -14.508   2.955
  397   1HH2  ARG  47          HH21      ARG  47  59.707 -11.157   2.449
  398   2HH2  ARG  47          HH22      ARG  47  59.380 -12.564   3.405
  399    H    GLN  48           HN       GLN  48  60.638  -8.725  -1.486
  400    HA   GLN  48           HA       GLN  48  60.595  -5.831  -1.917
  401   1HB   GLN  48           HB2      GLN  48  59.227  -7.360  -3.355
  402   2HB   GLN  48           HB1      GLN  48  58.280  -7.775  -1.927
  403   1HG   GLN  48           HG2      GLN  48  57.957  -5.210  -1.664
  404   2HG   GLN  48           HG1      GLN  48  58.471  -5.126  -3.349
  405   1HE2  GLN  48          HE22      GLN  48  54.679  -5.833  -2.789
  406   2HE2  GLN  48          HE21      GLN  48  55.707  -4.892  -1.819
  407    H    VAL  49           HN       VAL  49  59.797  -4.355  -0.478
  408    HA   VAL  49           HA       VAL  49  58.372  -5.322   1.908
  409    HB   VAL  49           HB       VAL  49  59.869  -3.898   3.371
  410   1HG1  VAL  49          HG13      VAL  49  61.005  -6.336   1.983
  411   2HG1  VAL  49          HG12      VAL  49  61.661  -5.647   3.468
  412   3HG1  VAL  49          HG11      VAL  49  60.027  -6.311   3.450
  413   1HG2  VAL  49          HG21      VAL  49  61.611  -4.045   0.892
  414   2HG2  VAL  49          HG23      VAL  49  60.953  -2.583   1.624
  415   3HG2  VAL  49          HG22      VAL  49  62.174  -3.523   2.480
  416    H    CYS  50           HN       CYS  50  57.355  -3.631   3.135
  417    HA   CYS  50           HA       CYS  50  56.574  -1.363   1.447
  418   1HB   CYS  50           HB2      CYS  50  55.522  -2.203   4.166
  419   2HB   CYS  50           HB1      CYS  50  54.812  -0.995   3.096
  420    H    ILE  51           HN       ILE  51  57.645   0.519   1.651
  421    HA   ILE  51           HA       ILE  51  59.334   0.918   3.993
  422    HB   ILE  51           HB       ILE  51  58.968   2.833   1.686
  423   1HG1  ILE  51          HG12      ILE  51  61.017   0.625   2.027
  424   2HG1  ILE  51          HG11      ILE  51  59.660   0.556   0.904
  425   1HG2  ILE  51          HG22      ILE  51  61.002   2.428   3.887
  426   2HG2  ILE  51          HG21      ILE  51  61.365   3.375   2.446
  427   3HG2  ILE  51          HG23      ILE  51  60.067   3.880   3.529
  428   1HD1  ILE  51          HD12      ILE  51  61.830   2.660   0.898
  429   2HD1  ILE  51          HD11      ILE  51  61.750   1.304  -0.215
  430   3HD1  ILE  51          HD13      ILE  51  60.505   2.550  -0.247
  431    H    ASP  52           HN       ASP  52  59.286   2.737   5.321
  432    HA   ASP  52           HA       ASP  52  56.612   3.524   6.030
  433   1HB   ASP  52           HB2      ASP  52  58.989   3.221   7.416
  434   2HB   ASP  52           HB1      ASP  52  58.798   4.972   7.351
  435    HA   PRO  53           HA       PRO  53  56.648   7.307   3.687
  436   1HB   PRO  53           HB2      PRO  53  54.553   8.574   4.900
  437   2HB   PRO  53           HB1      PRO  53  54.366   7.252   3.737
  438   1HG   PRO  53           HG2      PRO  53  54.067   7.222   6.692
  439   2HG   PRO  53           HG1      PRO  53  53.252   6.241   5.463
  440   1HD   PRO  53           HD2      PRO  53  55.385   5.382   7.071
  441   2HD   PRO  53           HD1      PRO  53  54.841   4.600   5.570
  442    H    LYS  54           HN       LYS  54  57.022   7.246   7.139
  443    HA   LYS  54           HA       LYS  54  57.715  10.082   7.272
  444   1HB   LYS  54           HB2      LYS  54  57.526   7.945   9.402
  445   2HB   LYS  54           HB1      LYS  54  58.003   9.614   9.714
  446   1HG   LYS  54           HG2      LYS  54  55.871  10.445   8.960
  447   2HG   LYS  54           HG1      LYS  54  55.401   8.852   8.364
  448   1HD   LYS  54           HD2      LYS  54  54.318   8.845  10.411
  449   2HD   LYS  54           HD1      LYS  54  55.869   8.152  10.886
  450   1HE   LYS  54           HE2      LYS  54  56.647  10.497  11.427
  451   2HE   LYS  54           HE1      LYS  54  54.988  11.036  11.169
  452   1HZ   LYS  54           HZ1      LYS  54  54.368   9.245  12.833
  453   2HZ   LYS  54           HZ3      LYS  54  56.015   9.185  13.233
  454   3HZ   LYS  54           HZ2      LYS  54  55.143  10.627  13.446
  455    H    LEU  55           HN       LEU  55  59.371   7.674   6.018
  456    HA   LEU  55           HA       LEU  55  61.750   7.525   7.566
  457   1HB   LEU  55           HB2      LEU  55  60.886   6.684   4.893
  458   2HB   LEU  55           HB1      LEU  55  62.600   7.081   4.997
  459    HG   LEU  55           HG       LEU  55  61.124   5.185   6.851
  460   1HD1  LEU  55          HD13      LEU  55  62.004   4.741   4.224
  461   2HD1  LEU  55          HD12      LEU  55  63.261   4.042   5.244
  462   3HD1  LEU  55          HD11      LEU  55  61.589   3.516   5.422
  463   1HD2  LEU  55          HD22      LEU  55  63.776   6.453   6.907
  464   2HD2  LEU  55          HD21      LEU  55  62.891   5.640   8.197
  465   3HD2  LEU  55          HD23      LEU  55  63.842   4.699   7.050
  466    H    LYS  56           HN       LYS  56  63.829   8.435   7.002
  467    HA   LYS  56           HA       LYS  56  63.634  11.248   6.684
  468   1HB   LYS  56           HB2      LYS  56  65.867   9.327   7.157
  469   2HB   LYS  56           HB1      LYS  56  66.253  10.964   6.624
  470   1HG   LYS  56           HG2      LYS  56  64.758  11.804   8.502
  471   2HG   LYS  56           HG1      LYS  56  64.720  10.146   9.102
  472   1HD   LYS  56           HD2      LYS  56  67.275  10.217   9.055
  473   2HD   LYS  56           HD1      LYS  56  67.123  11.958   8.813
  474   1HE   LYS  56           HE2      LYS  56  65.766  12.105  10.891
  475   2HE   LYS  56           HE1      LYS  56  66.008  10.377  11.148
  476   1HZ   LYS  56           HZ1      LYS  56  68.295  12.212  10.789
  477   2HZ   LYS  56           HZ3      LYS  56  67.583  11.985  12.312
  478   3HZ   LYS  56           HZ2      LYS  56  68.274  10.665  11.494
  479    H    TRP  57           HN       TRP  57  64.788   8.638   4.600
  480    HA   TRP  57           HA       TRP  57  65.556  10.587   2.581
  481   1HB   TRP  57           HB2      TRP  57  66.279   8.691   1.236
  482   2HB   TRP  57           HB1      TRP  57  66.950   8.585   2.855
  483    HD1  TRP  57           HD1      TRP  57  65.817   6.747   4.532
  484    HE1  TRP  57           HE1      TRP  57  64.687   4.499   3.959
  485    HE3  TRP  57           HE3      TRP  57  64.771   7.503  -0.401
  486    HZ2  TRP  57           HZ2      TRP  57  63.496   3.204   1.721
  487    HZ3  TRP  57           HZ3      TRP  57  63.606   5.754  -1.729
  488    HH2  TRP  57           HH2      TRP  57  62.970   3.605  -0.668
  489    H    ILE  58           HN       ILE  58  62.851   8.522   3.318
  490    HA   ILE  58           HA       ILE  58  61.748   8.820   0.691
  491    HB   ILE  58           HB       ILE  58  60.682   7.566   3.200
  492   1HG1  ILE  58          HG12      ILE  58  61.980   6.728   0.652
  493   2HG1  ILE  58          HG11      ILE  58  62.106   6.022   2.254
  494   1HG2  ILE  58          HG23      ILE  58  58.770   8.643   2.037
  495   2HG2  ILE  58          HG22      ILE  58  59.236   7.842   0.536
  496   3HG2  ILE  58          HG21      ILE  58  58.682   6.886   1.909
  497   1HD1  ILE  58          HD11      ILE  58  59.792   5.068   1.929
  498   2HD1  ILE  58          HD13      ILE  58  59.850   5.648   0.266
  499   3HD1  ILE  58          HD12      ILE  58  60.997   4.431   0.812
  500    H    GLN  59           HN       GLN  59  61.754  10.697   3.605
  501    HA   GLN  59           HA       GLN  59  59.258  11.976   3.141
  502   1HB   GLN  59           HB2      GLN  59  60.126  13.779   4.641
  503   2HB   GLN  59           HB1      GLN  59  60.225  12.168   5.349
  504   1HG   GLN  59           HG2      GLN  59  62.506  12.142   5.306
  505   2HG   GLN  59           HG1      GLN  59  62.595  13.042   3.795
  506   1HE2  GLN  59          HE22      GLN  59  63.649  15.160   6.792
  507   2HE2  GLN  59          HE21      GLN  59  64.071  13.577   6.349
  508    H    GLU  60           HN       GLU  60  62.506  12.389   1.918
  509    HA   GLU  60           HA       GLU  60  61.936  14.940   0.654
  510   1HB   GLU  60           HB2      GLU  60  64.258  13.064   0.761
  511   2HB   GLU  60           HB1      GLU  60  64.149  14.162  -0.615
  512   1HG   GLU  60           HG2      GLU  60  63.979  16.083   0.903
  513   2HG   GLU  60           HG1      GLU  60  64.031  15.003   2.297
  514    H    TYR  61           HN       TYR  61  62.008  11.533  -0.175
  515    HA   TYR  61           HA       TYR  61  61.680  11.845  -2.992
  516   1HB   TYR  61           HB2      TYR  61  62.507   9.729  -2.387
  517   2HB   TYR  61           HB1      TYR  61  61.411   9.586  -1.026
  518    HD1  TYR  61           HD2      TYR  61  60.875  10.224  -4.697
  519    HD2  TYR  61           HD1      TYR  61  60.020   7.774  -1.281
  520    HE1  TYR  61           HE2      TYR  61  59.306   8.868  -6.062
  521    HE2  TYR  61           HE1      TYR  61  58.448   6.423  -2.632
  522    HH   TYR  61           HH       TYR  61  58.034   5.880  -4.970
  523    H    LEU  62           HN       LEU  62  59.418  11.102  -0.353
  524    HA   LEU  62           HA       LEU  62  57.097  11.038  -1.952
  525   1HB   LEU  62           HB2      LEU  62  57.647  10.500   0.660
  526   2HB   LEU  62           HB1      LEU  62  56.777  12.026   0.816
  527    HG   LEU  62           HG       LEU  62  55.618  10.011  -1.047
  528   1HD1  LEU  62          HD12      LEU  62  55.734   9.698   1.957
  529   2HD1  LEU  62          HD11      LEU  62  54.433   8.994   0.997
  530   3HD1  LEU  62          HD13      LEU  62  56.102   8.496   0.720
  531   1HD2  LEU  62          HD21      LEU  62  54.715  12.179   0.818
  532   2HD2  LEU  62          HD23      LEU  62  54.285  11.908  -0.871
  533   3HD2  LEU  62          HD22      LEU  62  53.573  10.904   0.393
  534    H    GLU  63           HN       GLU  63  58.949  13.632  -0.552
  535    HA   GLU  63           HA       GLU  63  56.981  15.678  -0.692
  536   1HB   GLU  63           HB2      GLU  63  59.119  15.823   0.614
  537   2HB   GLU  63           HB1      GLU  63  59.979  16.016  -0.913
  538   1HG   GLU  63           HG2      GLU  63  58.914  18.084  -1.378
  539   2HG   GLU  63           HG1      GLU  63  57.668  17.808  -0.160
  540    H    LYS  64           HN       LYS  64  59.600  14.727  -2.931
  541    HA   LYS  64           HA       LYS  64  58.665  16.645  -4.911
  542   1HB   LYS  64           HB2      LYS  64  60.525  15.830  -6.292
  543   2HB   LYS  64           HB1      LYS  64  61.077  16.259  -4.674
  544   1HG   LYS  64           HG2      LYS  64  62.051  14.203  -4.697
  545   2HG   LYS  64           HG1      LYS  64  60.430  13.618  -4.333
  546   1HD   LYS  64           HD2      LYS  64  61.083  12.333  -6.204
  547   2HD   LYS  64           HD1      LYS  64  60.070  13.601  -6.894
  548   1HE   LYS  64           HE2      LYS  64  61.829  14.620  -7.943
  549   2HE   LYS  64           HE1      LYS  64  62.955  14.250  -6.638
  550   1HZ   LYS  64           HZ3      LYS  64  61.895  12.108  -8.365
  551   2HZ   LYS  64           HZ2      LYS  64  63.223  13.042  -8.864
  552   3HZ   LYS  64           HZ1      LYS  64  63.314  12.124  -7.438
  553    H    ALA  65           HN       ALA  65  58.437  13.215  -4.283
  554    HA   ALA  65           HA       ALA  65  57.534  12.442  -6.876
  555   1HB   ALA  65           HB1      ALA  65  58.452  10.911  -5.053
  556   2HB   ALA  65           HB3      ALA  65  56.863  11.028  -4.297
  557   3HB   ALA  65           HB2      ALA  65  57.023  10.334  -5.911
  558    H    LEU  66           HN       LEU  66  55.924  13.476  -3.917
  559    HA   LEU  66           HA       LEU  66  53.269  12.963  -4.902
  560   1HB   LEU  66           HB2      LEU  66  53.991  13.111  -2.445
  561   2HB   LEU  66           HB1      LEU  66  53.970  14.861  -2.665
  562    HG   LEU  66           HG       LEU  66  51.581  13.383  -3.638
  563   1HD1  LEU  66          HD13      LEU  66  52.349  12.436  -1.320
  564   2HD1  LEU  66          HD12      LEU  66  51.790  13.989  -0.699
  565   3HD1  LEU  66          HD11      LEU  66  50.666  12.916  -1.533
  566   1HD2  LEU  66          HD22      LEU  66  52.219  15.997  -3.392
  567   2HD2  LEU  66          HD21      LEU  66  50.558  15.412  -3.294
  568   3HD2  LEU  66          HD23      LEU  66  51.468  15.737  -1.818
  569    H    ASN  67           HN       ASN  67  54.865  16.031  -4.019
  570    HA   ASN  67           HA       ASN  67  53.096  17.453  -5.874
  571   1HB   ASN  67           HB2      ASN  67  55.101  18.483  -3.852
  572   2HB   ASN  67           HB1      ASN  67  54.054  19.496  -4.846
  573   1HD2  ASN  67          HD22      ASN  67  51.050  18.301  -3.118
  574   2HD2  ASN  67          HD21      ASN  67  51.585  18.553  -4.709
   
  No H/Q in entry =         574