*HEADER   COMPLEX (TRANSCRIPTION REGULATION/DNA)  07-NOV-97   6GAT    
*TITLE    SOLUTION NMR STRUCTURE OF THE L22V MUTANT DNA BINDING       
*TITLE   2 DOMAIN OF AREA COMPLEXED TO A 13 BP DNA CONTAINING A TGATA 
*TITLE   3 SITE, REGULARIZED MEAN STRUCTURE                           
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: AREA;                                            
*COMPND  3 CHAIN: A;                                                  
*COMPND  4 FRAGMENT: DNA BINDING DOMAIN;                              
*COMPND  5 ENGINEERED: YES;                                           
*COMPND  6 MUTATION: L22V;                                            
*COMPND  7 MOL_ID: 2;                                                 
*COMPND  8 MOLECULE: DNA;                                             
*COMPND  9 CHAIN: B, C;                                               
*COMPND 10 ENGINEERED: YES                                            
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: ASPERGILLUS NIDULANS;                 
*SOURCE  3 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                       
*SOURCE  4 MOL_ID: 2;                                                 
*SOURCE  5 SYNTHETIC: YES                                             
*KEYWDS   DNA BINDING PROTEIN, TRANSCRIPTION FACTOR, ZINC BINDING     
*KEYWDS  2 DOMAIN, COMPLEX (TRANSCRIPTION REGULATION/DNA)             
*EXPDTA   NMR, REGULARIZED MEAN STRUCTURE                             
*AUTHOR   G.M.CLORE,M.STARICH,M.WIKSTROM,A.M.GRONENBORN               
*REVDAT  1   28-JAN-98 6GAT    0                                      
 
ENTRY 6GATMR 
EXPERIMENTAL RESTRAINTS FOR 6GAT AND 7GAT
TITLE     SOLUTION STRUCTURE OF THE LEU22VAL MUTANT DNA BINDING DOMAIN OF
TITLE     AREA COMPLEXED TO A 13 BP DNA CONTAINING A TGATA SITE
HEADER    TRANSCRIPTION REGULATION                            
EXPDTA    NMR, REGULARIZED MEAN STRUCTURE                                                          
AUTHOR    G.M.CLORE, M. STARICH, M. WIKSTROM, A.M. GRONENBORN             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: LEU22VAL MUTANT AREA DNA BINDING DOMAIN and DNA;
COMPND   3 CHAIN: NULL                                                          
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ASPERGILUS NIDULANS
SOURCE   3 EXPRESSION_SYSTEM: ESCHERICHIA COLI 
SOURCE   4 MOL_ID: 2;
SOURCE   5 SYNTHETIC
KEYWDS      DNA BINDING PROTEIN,
KEYWDS   2  TRANSCRIPTION FACTOR, ZINC BINDING DOMAIN
JRNL        AUTH M.R. STARICH, M. WIKSTROM, S SHUNACHER, H.N. ARST, 
JRNL        AUTH 2 G.M.CLORE, A.M.GRONENBORN (1997) 
JRNL        TITL SOLUTION STRUCTURE OF WILD TYPE
JRNL        TITL 2 AND MUTANT AREA PROTEIN-DNA COMPLEXES: DETERMINANTS OF AFFINITY AND
JRNL        TITL 3 SPECIFICITY IN GATA FACTORS. 
JRNL        REF GENES & DEVELOPMENT IN PRESS
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.1                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS:                                           
REMARK   3  THE STRUCTURES WERE CALCULATED USING THE SIMULATED                  
REMARK   3  ANNEALING PROTOCOL OF NILGES ET AL.  (1988) FEBS LETT.              
REMARK   3  229, 129 - 136 AND PROTEIN ENGINEERING 2, 27 - 38 USING THE PROGRAM
REMARK   3  XPLOR MODIFIED TO INCORPORATE COUPLING CONSTANT RESTRAINTS (GARETT           
REMARK   3  ET AL. (1994) J.  MAGN RESON.  SERIES B 104, 99 - 103), CARBON             
REMARK   3  CHEMICAL SHIFT RETSRINATS (KUSZEWSKI ET AL.  (1995) J. MAGN. RESON.          
REMARK   3  SERIES B 106, 92 - 96) RESTRAINTS, DIPOLAR COUPLING RESTRAINTS
REMARK   3  (TJANDRA ET AL. (1997) NATURE STRUCT BIOL 4, 732-738) AND A
REMARK   3  CONFORMATIONAL DATABASE POTENTIAL FOR PROTEINS AND NUCLEIC
REMARK   3  ACIDS (KUSZWESKI ET AL. (1996) PROTEIN SCI 5, 1067 - 1080
REMARK   3  AND (1997) J. MAGN. RESON. 125, 171-177)
REMARK   3                                                                      


A.  NOE restraints

(1)  NOEs within the protein


! M1
! K2
! N3
! G4
! E5
! Q6
! N7
! G8
! P9
assign (resid   9 and name  HB# ) (resid  10 and name   HN )  3.0  1.2  0.5 ! A.195  at 7.78e+05
assign (resid   9 and name   HA ) (resid  10 and name   HN )  2.5  0.7  0.4 ! A.190  at 4.40e+06

! T10
assign (resid  10 and name   HN ) (resid  11 and name   HN )  4.0  2.2  1.0 ! A.189  at 5.84e+05
assign (resid  10 and name   HB ) (resid  11 and name   HN )  4.0  2.2  1.0 ! A.199  at 3.48e+05
assign (resid  10 and name HG2# ) (resid  11 and name   HN )  2.5  0.7  0.9 ! A.200  at 2.07e+06
assign (resid  10 and name HG2# ) (resid  23 and name  HE1 )  3.0  1.2  0.8 ! A.442  at 7.37e+05
assign (resid  10 and name HG2# ) (resid  23 and name  HZ2 )  4.0  2.2  1.5 ! B.54   at 1.23e+05
assign (resid  10 and name HG2# ) (resid  31 and name  HB# )  3.0  1.2  0.8 ! B.58   at 2.42e+05
assign (resid  10 and name HG2# ) (resid  31 and name  HG# )  3.0  1.2  0.8 ! B.365

! T11
assign (resid  11 and name   HB ) (resid  11 and name   HN )  2.5  0.7  0.4 ! A.198  at 5.44e+06
assign (resid  11 and name HG2# ) (resid  11 and name   HA )  2.5  0.7  0.7 ! B.40   at 3.44e+05
assign (resid  11 and name HG2# ) (resid  12 and name   HN )  2.5  0.7  0.9 ! A.208  at 1.48e+06
assign (resid  11 and name   HA ) (resid  12 and name   HN )  2.5  0.7  0.4 ! A.204  at 2.26e+06
assign (resid  11 and name HG2# ) (resid  16 and name   HN )  3.0  1.2  1.0 ! A.321  at 9.37e+05
assign (resid  11 and name HG2# ) (resid  16 and name  HB# )  3.0  1.2  0.8 ! B.41   at 2.55e+05
assign (resid  11 and name HG2# ) (resid  16 and name   HA )  2.5  0.7  0.7 ! B.61   at 4.18e+05
assign (resid  11 and name HG2# ) (resid  16 and name   HD# ) 3.0  1.2  0.8 ! B.170  at 2.17e+05
assign (resid  11 and name   HA ) (resid  18 and name   HA )  4.0  2.2  1.0 ! B.33   at 1.11e+05
assign (resid  11 and name   HA ) (resid  23 and name  HZ2 )  4.0  2.2  1.0 ! B.284  at 1.32e+05

! C12
assign (resid  12 and name   HA ) (resid  13 and name   HN )  2.5  0.7  0.4 ! A.213  at 2.38e+06
assign ((resid  12 and name   HA ) or (resid 13 and name HB))
                                  (resid  14 and name   HN )  3.0  1.2  0.5 ! A.220  at 6.18e+05
assign (resid  12 and name   HN ) (resid  17 and name   HN )  4.0  2.2  1.0 ! A.303  at 2.88e+05
assign (resid  17 and name HN   ) (resid  12 and name  HB# )  3.0  1.2  0.5 ! A.322   at 1.09e+06
assign (resid  12 and name  HB# ) (resid  17 and name   HN )  2.5  0.7  0.4
assign (resid  12 and name  HB# ) (resid  17 and name HG2# )  3.0  1.2  0.8 ! B.46   at 2.69e+05
assign (resid  12 and name   HN ) (resid  23 and name  HH2 )  3.0  1.2  0.5 ! A.317  at 9.89e+05
assign (resid  12 and name   HN ) (resid  23 and name  HZ3 )  4.0  2.2  1.0 ! A.318  at 4.14e+05
assign (resid  12 and name   HA ) (resid  32 and name   HA )  4.0  2.2  1.0 ! B.50   at -1.00e+05
assign (resid  12 and name   HA ) (resid  32 and name  HD* )  3.0  1.2  0.8 ! B.198  at 2.61e+05
assign (resid  12 and name   HA ) (resid  23 and name  HZ3 )  4.0  2.2  1.0 ! B.285  at 1.15e+05
assign (resid  12 and name   HA ) (resid  33 and name   HN )  4.0  2.2  1.0 ! A.357  at 3.92e+05
assign (resid  12 and name  HB# ) (resid  33 and name   HN )  4.0  2.2  1.0 ! A.507  at 5.00e+05
assign (resid  12 and name   HN ) (resid  16 and name   HA )  3.0  1.2  0.5 ! A.316  at 5.73e+05
assign (resid  12 and name   HN ) (resid  16 and name   HN )  4.0  1.2  1.0 ! A.547

! T13
assign (resid  13 and name HG2# ) (resid  13 and name   HN )  2.5  0.7  0.9 ! A.215  at 1.75e+06
assign (resid  13 and name   HA ) (resid  13 and name HG2# )  2.5  0.7  0.7 ! B.2    at 5.04e+05
assign (resid  13 and name   HN ) (resid  14 and name   HN )  3.0  1.2  0.5 ! A.225  at 5.48e+05
assign (resid  13 and name   HA ) (resid  14 and name   HN )  4.0  2.2  1.0 ! A.219  at 4.68e+05
assign (resid  13 and name   HN ) (resid  32 and name  HA  )  3.0  1.2  0.5 ! A.504  at 5.64e+05 
assign (resid  13 and name   HN ) (resid  32 and name  HD* )  3.0  1.2  0.8 ! A.319  at 9.30e+05
assign (resid  13 and name   HB ) (resid  32 and name  HD* )  4.0  2.2  1.5 ! B.66   at 3.17e+05
assign (resid  13 and name  HG2# ) (resid 30 and name  HB# )  2.5  0.7  0.7 ! B.69   at 3.74e+05
assign (resid  13 and name  HG2# ) (resid 31 and name  HD# )  4.0  2.2  1.5 ! B.71
assign (resid  13 and name  HG2# ) (resid 31 and name  HG# )  4.0  2.2  1.5 ! B.364

! N14
assign (resid  14 and name  HB# ) (resid  14 and name   HN )  2.5  0.7  0.4 ! A.221  at 1.68e+06
assign (resid  14 and name   HN ) (resid  15 and name   HN )  2.5  0.7  0.4 ! A.217  at 2.85e+06
assign (resid  14 and name  HB2 ) (resid  15 and name   HN )  2.5  0.7  0.4 ! A.230  at 1.33e+06
assign (resid  14 and name   HN ) (resid  16 and name   HN )  4.0  2.2  1.0 ! A.295  at 5.07e+05
assign (resid  14 and name   HN ) (resid  32 and name   HD*)  3.0  1.2  1.0 ! A.223  at 1.66e+06
assign (resid  14 and name  HB# ) (resid  32 and name  HD* )  4.0  2.2  1.5 ! B.81   at -1.24e+05

! C15
assign (resid  15 and name   HN ) (resid  16 and name   HA )  4.0  2.2  1.0 ! A.433  at 5.40e+05
assign (resid  15 and name   HN ) (resid  16 and name   HN )  2.5  0.7  0.4 ! A.228  at 1.92e+06
assign (resid  15 and name   HB#) (resid  16 and name   HN )  4.0  2.2  1.0 ! A.239  at 6.13e+05
assign (resid  15 and name   HN ) (resid  32 and name   HD* ) 4.0  2.2  1.5 ! A.320  at 5.11e+05
assign (resid  15 and name   HA ) (resid  49 and name HD1# )  2.5  0.7  0.7 ! B.115  at 5.40e+05
assign (resid  15 and name  HB# ) (resid  49 and name HD1# )  3.0  1.2  0.8 ! B.116  at 2.21e+05

! F16
assign (resid  16 and name  HB# ) (resid  16 and name   HN )  3.0  1.2  0.5 ! A.238  at 1.23e+06
assign (resid  16 and name   HN ) (resid  17 and name   HN )   3.0  1.2  0.5 ! A.241  at 1.05e+06

! T17
assign (resid  17 and name   HB ) (resid  17 and name   HN )  2.5  0.7  0.4 ! A.242  at 4.61e+06
assign (resid  17 and name HG2# ) (resid  17 and name   HA )  2.5  0.7  0.7 ! B.45   at 6.88e+05
assign (resid  17 and (name HB or name HA)) (resid  18 and name   HN ) 2.5  0.7  0.4
assign (resid  17 and name HG2# ) (resid  18 and name   HN )  3.0  1.2  1.0 ! A.508  at 5.37e+05
assign (resid  17 and name HG2# ) (resid  20 and name   HB )  4.0  2.2  1.5 ! B.341/342  1.16e+05
assign (resid  17 and name HG2# ) (resid  23 and name  HH2 )  3.0  1.2  0.8 ! B.83   at 1.41e+05
assign (resid  17 and name HG2# ) (resid  33 and name  HB# )  3.0  1.2  0.8 ! B.47   at 2.25e+05
assign (resid  17 and name HB ) (resid  33 and name  HB# )  3.0  1.2  0.3 ! B.12   at 1.62e+05
assign (resid  17 and name HG2# ) (resid 20 and name HG2#)  3.0  1.2  0.8 ! B.173  at 1.77e+05
assign (resid 17 and name HG2# ) (resid  33 and name   HN ) 4.0  2.2  1.5 ! A.359
assign (resid 17 and name  HA  ) (resid  52 and name HE#  ) 3.0  1.2  0.3 ! B.171  at 1.86e+05
assign (resid 17 and name  HB  ) (resid  52 and name HE#  ) 4.0  2.2  1.0 ! B.12   at 1.62e+05

! Q18
assign (resid  18 and name   HA ) (resid  19 and name   HN )  4.0  2.2  1.0 ! A.249  at 6.61e+05
assign (resid  18 and name  HB# ) (resid  19 and name   HN )  4.0  2.2  1.0 ! A.435/A.324 3.23e+05/4.61e+05
assign (resid  18 and name   HN ) (resid  19 and name   HN )  2.5  0.7  0.4 ! A.248  at 2.62e+06
assign (resid  18 and name   HA ) (resid  23 and name  HZ2 )  3.0  1.2  0.3 ! B.174  at 1.99e+05

! T19
assign (resid  19 and name HG2# ) (resid  19 and name   HA )  2.5  0.7  0.7 ! B.290  at 3.56e+05 
assign (resid  19 and name   HB ) (resid  19 and name   HN )  2.5  0.7  0.4 ! A.182  at 1.80e+06
assign (resid  19 and name HG2# ) (resid  20 and name   HN )  2.5  0.7  0.9 ! A.254  at 2.23e+06
assign (resid  19 and name   HA ) (resid  20 and name   HN )  2.5  0.7  0.4 ! A.436  at 6.74e+06
assign (resid  19 and name   HB ) (resid  54 and name   HA )  4.0  2.2  1.0 ! B.300/B.293
assign (resid  19 and name   HB ) (resid  55 and name   HA )  4.0  2.2  2.0 ! B.346
assign (resid  19 and name HG2# ) (resid  55 and name   HA )  4.0  2.2  1.5 ! B.221/B.301 1.86e5/8.8e4
assign (resid  19 and name HG2# ) (resid  56 and name HD1# )  2.5  0.7  0.7 ! B.270  at 3.48e+05

! T20
assign (resid  20 and name HG2# ) (resid  20 and name   HN )  2.5  0.7  0.9 ! A.255  at 2.43e+06
assign (resid  20 and name   HA ) (resid  21 and name  HD# )  3.0  1.2  0.3 ! B.92   at -1.61e+05
assign (resid  20 and name   HB ) (resid  34 and name   HN )  3.0  1.2  0.5  ! A.12
assign (resid  20 and name HG2# ) (resid  22 and name   HN )  2.5  0.7  0.9 ! A.328  at -1.31e+06
assign (resid  20 and name HG2# ) (resid  23 and name  HZ2 )  3.0  1.2  0.8 ! B.85   at 1.93e+05
assign (resid  20 and name  HG2#) (resid  23 and name  HE1 )  3.0  1.2  0.8 ! A.443  at 1.03e+06
assign (resid  20 and name HG2# ) (resid  23 and name  HD1 )  3.0  1.2  0.8 ! B.86   at 1.54e+05
assign (resid  20 and name HG2# ) (resid  33 and name   HA )  3.0  1.2  0.8 ! B.87   at 2.92e+05
assign (resid  20 and name HG2# ) (resid  33 and name  HB# )  3.0  1.2  0.8 ! B.88   at 1.92e+05
assign (resid  20 and name HG2# ) (resid  34 and name   HN )  3.0  1.2  1.0 ! A.361  at 8.91e+05
assign (resid  20 and name HN   ) (resid  56 and name  HD1# ) 4.0  2.2  1.5 ! A.327  at 5.48e+05
assign (resid  20 and name HA   ) (resid  56 and name  HD1# ) 4.0  2.2  1.5 ! B.130  at 1.21e+05

! P21
assign (resid  21 and name  HG# ) (resid  22 and name   HN )  3.0  1.2  0.5 ! A.440
assign (resid  21 and name  HA  ) (resid  22 and name   HN )  4.0  2.2  2.0
assign (resid  21 and name  HB# ) (resid  22 and name   HN )  4.0  2.2  1.0 ! A.264  at 4.96e+05
assign (resid  21 and name  HD# ) (resid  56 and name  HG2# )  3.0  1.2  0.8 ! B.128  at 2.34e+05
assign (resid  21 and name  HG# ) (resid  56 and name  HG2# )  3.0  1.2  0.8 ! B.268  at 1.53e+05
assign (resid  21 and name  HD# ) (resid  56 and name  HD1# )  4.0  2.2  1.5 ! B.131  at 1.40e+-5

! V22
assign (resid  22 and name   HN  ) (resid  34 and name  HB# )  3.0  1.2  0.5 ! A.438 at 6.16e+05
assign (resid  22 and name  HG1# ) (resid  34 and name  HB# )  4.0  2.2  1.5 ! B.347
assign (resid  22 and name  HG1# ) (resid  22 and name   HN )  3.0  1.2  1.0 ! A.441 at 9.08e+05
assign (resid  22 and name  HG2# ) (resid  22 and name   HA )  2.5  0.7  0.7 ! B.179  at 4.21e+05
assign (resid  22 and name   HB ) (resid  22 and name   HA )  2.5  0.7  0.2 ! B.180  at 4.52e+05
assign (resid  22 and name   HB ) (resid  23 and name   HN )  4.0  2.2  1.0 ! A.269  at 5.07e+05
assign (resid  22 and name   HA ) (resid  23 and name   HN )  2.5  0.7  0.4 ! A.267  at 2.58e+06
assign (resid  22 and name  HG1# ) (resid  23 and name   HN )  4.0  2.2  1.5 ! A.336  at 3.80e+05
assign (resid  22 and name  HG2# ) (resid  23 and name   HN )  2.5  0.7  0.9 ! A.335  at 1.93e+06

! W23
assign (resid  23 and name  HD1 ) (resid  23 and name   HN )  3.0  1.2  0.5 ! A.266  at 7.16e+05
assign (resid  23 and name  HB# ) (resid  24 and name   HN )  3.0  1.2  0.5 ! A.339  at 9.81e+05
assign (resid  23 and name  HE3 ) (resid  24 and name   HN )  3.0  1.2  0.5 ! A.270  at 6.01e+05
assign (resid  23 and name  HZ3 ) (resid  33 and name   HN )  4.0  2.2  1.0 ! A.510  at 4.11e+05 

! R24
assign (resid  24 and name   HA ) (resid  25 and name   HN )  2.5  0.7  0.4 ! A.308  at 1.57e+06
assign (resid  24 and name   HN ) (resid  32 and name  HD* )  4.0  2.2  1.5 ! A.341  at 6.61e+05
assign (resid  24 and name   HN ) (resid  32 and name  HB# )  4.0  2.2  2.0
assign (resid  24 and name   HE ) (resid  22 and name HG1# )  4.0  2.2  1.5 
assign (resid  24 and name   HE ) (resid  38 and name HD* )  4.0  2.2  1.5
assign (resid  24 and name  HH1*) (resid  22 and name HG1# )  4.0  2.2  2.0
assign (resid  24 and name  HH1*) (resid  38 and name HD* )  4.0  2.2  1.5

! R25
assign (resid  25 and name   HA ) (resid  26 and name   HN )  2.5  0.7  0.4 ! A.274  at 2.99e+06
assign (resid  25 and name  HB# ) (resid  26 and name   HN )  4.0  2.2  1.0 ! A.347  at 5.85e+05
assign (resid  25 and name  HG# ) (resid  26 and name   HN )  4.0  2.2  1.0 ! A.552
assign (resid  25 and name  HD# ) (resid  26 and name   HN )  4.0  2.2  1.0 ! A.346  at 6.95e+05
assign (resid  25 and name  HB# ) (resid  29 and name   HN )  4.0  2.2  2.0 ! A.350  at 4.13e+05   
assign (resid  25 and name  HB# ) (resid  29 and name  HA# )  4.0  2.2  1.0 ! B.357
assign (resid  25 and name  HB# ) (resid  31 and name   HA )  4.0  2.2  1.0 ! B.359
assign (resid  25 and name   HA ) (resid  31 and name   HA )  3.0  1.2  0.3 ! B.48   at 1.58e+05
assign (resid  25 and name   HA ) (resid  32 and name   HN )  4.0  2.2  1.0 ! A.306  at 3.15e+05
assign (resid  25 and name   HN ) (resid  32 and name   HD*)  4.0  2.2  1.0 ! A.343  at 9.07e+05
assign (resid  25 and name  HD# ) (resid  31 and name   HA )  4.0  2.2  1.0 ! B.353
assign (resid  25 and name  HD# ) (resid  29 and name  HA# )  4.0  2.2  1.0 ! B.354

! N26
assign (resid  26 and name   HN ) (resid  30 and name   HN )  3.0  1.2  0.5 ! A.292  at 7.63e+05
assign (resid  26 and name  HB# ) (resid  28 and name   HN )  4.0  2.2  2.0 ! A.502  at 2.43e+05
assign (resid  26 and name  HB# ) (resid  32 and name   HD*)  4.0  2.2  2.0 ! B.305  at 1.13e+05
assign (resid  26 and name  HN  ) ((resid 32 and name   HD*) or
                                   (resid 32 and name   HG )) 4.0  2.2  1.5 ! A.513  at 6.64e+05

! P27
assign (resid  27 and name  HB# ) (resid  28 and name   HN )  4.0  2.2  1.0 ! A.533
assign (resid  27 and name  HD# ) (resid  28 and name   HN )  4.0  2.2  1.0 ! A.279  at 4.65e+05

! E28
assign (resid  28 and name   HN ) (resid  29 and name   HN )  2.5  0.7  0.4 ! A.276  at 1.91e+06
assign (resid  28 and name  HB# ) (resid  29 and name   HN )  3.0  1.2  0.5 ! A.289  at -6.72e+05
assign (resid  28 and name  HG# ) (resid  29 and name   HN )  4.0  2.2  1.0 ! A.447  at 9.46e+05
assign (resid  28 and name   HN ) (resid  30 and name   HN )  3.0  1.2  0.5 ! A.293  at 8.83e+05

! G29
assign (resid  29 and name   HN ) (resid  30 and name   HN )  2.5  0.7  0.4 ! A.291  at 2.03e+06
assign (resid  29 and name   HN ) (resid  30 and name  HB# )  4.0  2.2  1.0 ! A.447
assign (resid  29 and name  HA# ) (resid  30 and name   HN )  2.5  0.7  0.4 ! A.351  at 1.12e+06

! Q30
assign (resid 30 and name  HA  ) (resid 31 and name HD#    ) 3.0 1.2 0.3     !B.195/B.358
 
! P31
assign (resid  31 and name   HA ) (resid  32 and name   HN )  2.5  0.7  0.4 ! A.307  at 2.69e+06
assign (resid 31 and name  HB#  ) (resid  32 and name   HN )  3.0  1.2  0.5 ! A.356  at 6.65e+05

! L32
assign (resid  32 and name   HA ) (resid  33 and name   HN )  2.5  0.7  0.4 ! A.4    at 2.29e+06
assign (resid  32 and name HB#  ) (resid  33 and name   HN )  3.0  1.2  0.5 ! A.358  at 7.11e+05
assign (resid 32 and name HB#  ) (resid  37 and name   HN )  3.0  1.2  0.5 ! A.366  at 6.98e+05
assign (resid 32 and name HB#  ) (resid  37 and name  HA# )  4.0  2.2  2.0 ! B.318  at 1.14e+05
assign (resid 32 and name HD*  ) (resid  33 and name  HN  )   4.0  2.2  1.5 ! A.360 at 8.51e+05
assign (resid 32 and name HD*  ) (resid  36 and name  HB# )   3.0  1.2  0.8 ! B.200 at 2.76e+05
assign (resid 32 and name HD*  ) (resid  37 and name  HN  )   3.0  1.2  1.0 ! A.368 at 6.50e+05
assign (resid 32 and name HD*  ) (resid  37 and name HA#  )   3.0  1.2  0.8 ! B.202 at 1.77e+05
assign (resid 32 and name HD*  ) (resid  40 and name HD2# )   4.0  2.2  1.5 ! B.307 at 2.5e0e+05

! C33
assign (resid  33 and name   HA ) (resid  34 and name   HN )  3.0  1.2  0.5 ! A.11   at 9.71e+05
assign (resid  33 and name  HB# ) (resid  34 and name   HN )  3.0  1.2  0.5 ! A.449  at 7.09e+05
assign (resid  33 and name   HN ) (resid  36 and name   HN )  4.0  2.2  1.0 ! A.2    at 4.22e+05

! N34
assign (resid  34 and name   HA  ) (resid  35 and name   HN )  4.0  2.2  1.0 ! A.534
assign (resid  34 and name   HB# ) (resid  35 and name   HN )  3.0  1.2  0.5 ! A.17/A.18

! A35
assign (resid  35 and name  HB# ) (resid  36 and name   HN )  2.5  0.7  0.9 ! A.23   at 1.98e+06
assign (resid  35 and name   HN ) (resid  36 and name   HN )  3.0  1.2  0.5 ! A.20   at 7.42e+05
assign (resid  35 and name  HA  ) (resid  38 and name  HB# )  3.0  1.2  0.8 ! B.265

! C36
assign (resid  36 and name  HB# ) (resid  36 and name   HN )  2.5  0.7  0.4 ! A.535  at 2.1e+06
assign (resid  36 and name  HB# ) (resid  37 and name   HN )  3.0  1.2  0.5 ! A.365  at -7.42e+05
assign (resid  36 and name  HN  ) (resid  49 and name HD2# )  4.0  2.2  2.0 ! A.364  at 3.76e+05
assign (resid  36 and name  HN  ) (resid  38 and name  HB# )  4.0  2.2  2.0

! G37
assign (resid  37 and name  HA1 ) (resid  38 and name   HN )  3.0  1.2  0.5 ! A.29   at 8.52e+05
assign (resid  37 and name   HN ) (resid  38 and name   HN )  3.0  1.2  0.5 ! A.10   at 9.15e+05


! L38
assign (resid  38 and name  HN  ) (resid  38 and name   HG )  2.5  0.7  0.4 ! A.492  at 3.43e+06
assign (resid  38 and name  HA  ) (resid  38 and name  HD2#)  2.5  0.7  0.7 ! B.328  at 8.43e+05
assign (resid  38 and name   HN ) (resid  39 and name   HN )  3.0  1.2  0.5 ! A.27   at 7.35e+05
assign (resid  38 and name  HD* ) (resid  39 and name   HN )  3.0  1.2  1.0 ! A.369  at 5.21e+05
assign (resid  38 and name  HB# ) (resid  39 and name   HN )  3.0  1.2  0.5 ! A.39   at 7.66e+05
assign (resid  38 and name  HG  ) (resid  39 and name   HN )  4.0  2.2  1.0 ! A.370  at 1.13e+06
assign (resid  38 and name  HN  ) (resid  41 and name   HN )  4.0  2.2  1.0

! F39
assign (resid  39 and name   HA ) (resid  42 and name   HB# ) 4.0  2.2  1.0 ! B.210  at 1.07e+05
assign (resid  39 and name   HA ) (resid  42 and name  HD1# ) 4.0  2.2  1.5
assign (resid  39 and name   HN ) (resid  40 and name   HN )  3.0  1.2  0.5 ! A.34   at 6.78e+05
assign (resid  39 and name   HB1) (resid  40 and name   HN )  3.0  1.2  0.5 ! A.45   at 6.45e+05
assign (resid  39 and name   HD#) (resid  40 and name   HN )  4.0  2.2  1.0 ! A.43   at 3.43e+05
assign (resid  39 and name   HD#) (resid  45 and name  HG2# ) 4.0  2.2  2.0 ! A.107  at 1.37e+05
assign (resid  39 and name   HE#) (resid  45 and name  HG2# ) 4.0  2.2  1.5 ! A.109  at 2.64e+05
assign (resid  39 and name   HE#) (resid  45 and name  HG1# ) 4.0  2.2  2.0
assign (resid  39 and name   HZ ) (resid  45 and name  HG2# ) 4.0  2.2  2.0 ! A.108  at 1.73e+05


! L40
assign (resid  40 and name   HA ) (resid  40 and name HD1# )  3.0  1.2  0.8 ! B.38   at 2.90e+05
assign (resid  40 and name   HN ) (resid  40 and name HD2# )  4.0  2.2  1.5 ! A.494  at 8.68e+05
assign (resid  40 and name   HN ) (resid  40 and name  HG  )  4.0  2.2  1.0 ! A.496  at 5.32e+05
assign (resid  40 and name HD1# ) (resid  41 and name   HN )  4.0  2.2  1.5 ! A.373  at 8.11e+05
assign (resid  40 and name HD2# ) (resid  41 and name   HN )  4.0  2.2  1.5 ! A.374  at 7.2e+05
assign (resid  40 and name   HN ) (resid  41 and name   HN )  3.0  1.2  0.5 ! A.42   at 6.99e+05
assign (resid  40 and name HD1# ) (resid  44 and name   HN )  3.0  1.2  1.0 ! A.379  at -7.7e+05
assign (resid  40 and name HD1# ) (resid  44 and name  HA# )  4.0  2.2  1.5 ! A.243  at 1.02e+05
assign (resid  40 and name   HA ) (resid  44 and name   HN )  4.0  2.2  1.0 ! A.378  at -4.20e+05
assign (resid  40 and name   HG ) (resid  44 and name   HN )  4.0  2.2  1.0 ! A.561
assign (resid  40 and name HD1# ) (resid  45 and name   HN )  3.0  1.2  1.0 ! A.390  at 1.02e+06
assign (resid  40 and name HD1# ) (resid  45 and name   HA )  4.0  2.2  2.5 ! B.223  at 1.29e+05
assign (resid  40 and name HD*  ) (resid  46 and name HG1# )  4.0  2.2  2.0 ! B.248  at 1.44e+05
assign (resid  40 and name  HD* ) (resid  46 and name   HA )  3.0  1.2  0.8 ! B.216/B.63 3.61e5/2.01e5
assign (resid  40 and name HD* ) (resid  49 and name HD* )  3.0  1.2  0.8 ! B.225  at 3.87e+05

! K41
assign (resid  41 and name   HN ) (resid  42 and name   HN )  2.5  0.7  0.4 ! A.52   at 3.15e+06
assign (resid  41 and name   HN ) (resid  42 and name  HB# )  4.0  2.2  2.0 ! A.545  at 4.61e+05
assign (resid  41 and name  HB# ) (resid  42 and name   HN )  2.5  0.7  0.4 ! A.466/A.467
assign (resid  41 and name  HG# ) (resid  42 and name   HN )  4.0  2.2  1.0 ! A.464
assign (resid  41 and name  HD# ) (resid  42 and name   HN )  4.0  2.2  1.0 ! A.469
assign (resid  41 and name  HG# ) (resid  42 and name HD2# )  4.0  2.2  2.0

! L42
assign (resid  42 and name   HN ) (resid  43 and name   HN )  2.5  0.7  0.4 ! A.61   at 1.09e+06
assign (resid  42 and name  HB# ) (resid  43 and name   HN )  3.0  1.2  0.5 ! A.382  at -9.27e+05
assign (resid  42 and name  HD* ) (resid  43 and name   HN )  4.0  2.2  2.5 ! A.473  at 3.66e+05

! H43
assign (resid  43 and name   HN ) (resid  44 and name   HN )  2.5  0.7  0.4 ! A.68   at -1.18e+06
assign (resid  43 and name   HN ) (resid  45 and name   HN )  4.0  2.2  1.0 ! A.471  at -3.35e+05
assign (resid  43 and name   HN ) (resid  43 and name   HB#)  2.5  0.7  0.4 !        at  1.10e+06
assign (resid  43 and name   HN ) (resid  44 and name  HA# )  4.0  2.2  2.0 ! A.302  at  2.84e+05
assign (resid  43 and name  HB# ) (resid  45 and name   HN )  3.0  1.2  0.5 ! A.391  at 5.46e+05
assign (resid  43 and name   HA ) (resid  45 and name   HG2#) 3.0  1.2  0.8 ! B.241  at  1.19e+05
assign (resid  43 and name   HN ) (resid  45 and name   HG2#) 4.0  2.2  1.5 ! A.518  at  4.3e+05
assign (resid  43 and name  HB# ) (resid  45 and name   HG2#) 3.0  1.2  0.8 ! B.106/B.242 2.82e+05
assign (resid  43 and name  HB# ) (resid  44 and name   HN )  4.0  2.2  1.0 ! A.78   at -4.17e+05

! G44
assign (resid  44 and name   HN ) (resid  45 and name   HN )  2.5  0.7  0.4 ! A.383  at -1.31e+06
assign (resid  44 and name  HA# ) (resid  45 and name   HN )  3.0  1.2  0.5 ! A.384  at -5.90e+05
assign (resid  44 and name   HN ) (resid  45 and name HG1# )  4.0  2.2  2.0 ! A.380  at -4.73e+05

! V45
assign (resid  45 and name   HA ) (resid  45 and name  HG1# ) 2.5  0.7  0.7 ! B.244
assign (resid  45 and name   HA ) (resid  46 and name   HN )  2.5  0.7  0.4 ! A.427  at 2.75e+06
assign (resid  45 and name   HB ) (resid  46 and name   HN )  2.5  0.7  0.4 ! A.394  at 2.05e+06
assign (resid  45 and name   HB ) (resid  46 and name  HG2# ) 4.0  2.2  1.5 ! B.249  at 1.33e+05

! V46
assign (resid  46 and name   HB ) (resid  46 and name   HA )  2.5  0.7  0.2
assign (resid  46 and name  HG1#) (resid  46 and name   HA )  2.5  0.7  0.7 !  B.333  at 5.26e+05 
assign (resid  46 and name  HG1#) (resid  46 and name   HN )  2.5  0.7  0.9
assign (resid  46 and name  HG2#) (resid  46 and name   HN )  2.5  0.7  0.9
assign (resid  46 and name   HA ) (resid  47 and name   HN )  2.5  0.7  0.4 ! A.94   at 1.90e+06
assign (resid  46 and name   HB ) (resid  47 and name   HN )  2.5  0.7  0.4 ! A.484  at 1.31e+06
assign (resid  46 and name  HG1# ) (resid  47 and name   HN )  3.0  1.2  1.0 ! A.486 at 1.34e+06
assign (resid  46 and name  HG2# ) (resid  47 and name   HN )  4.0  2.2  1.5 ! A.487 at 4.65e+05

! R47
assign (resid  47 and name   HA ) (resid  48 and name  HD# )  2.5  0.7  0.2 ! B.112  at-4.05e+05

! P48
assign ((resid  48 and name  HB#) or (resid 49 and name HG))
                                      (resid  49 and name   HN )  3.0  1.2  0.5 ! A.97   at 1.17e+06
assign ((resid  48 and name  HB#) or (resid 49 and name HG)) (resid 50 and name  HN )  3.0  1.2  0.5
assign (resid  48 and name  HB# ) (resid  49 and name   HN )  4.0  2.2  1.0 ! A.97   at 1.17e+06
assign (resid  48 and name   HA ) (resid  49 and name   HN )  2.5  0.7  0.4 ! A.95   at 6.33e+06
assign (resid  48 and name  HB# ) (resid  51 and name HD1# )  3.0  1.2  0.8 ! B.122  at 2.59e+05
assign (resid  48 and name  HB# ) (resid  51 and name HD2# )  4.0  2.2  1.5
assign (resid  48 and name  HD# ) (resid  51 and name HD1# )  4.0  2.2  1.5 ! B.121  at 1.43e+05
assign (resid  48 and name  HB# ) (resid  51 and name   HN )  3.0  1.2  0.5 ! A.399  at 1.31e+06

! L49
assign (resid  49 and name   HA ) (resid  49 and name HD2# )  3.0  1.2  0.8 ! B.281  at 3.06e+05
assign (resid  49 and name   HN ) (resid  49 and name HG   )  2.5  0.7  0.4 ! A.499  at 3.89e+06
assign (resid  49 and name   HN ) (resid  49 and name HD1# )  3.0  1.2  1.0 ! A.501  at 5.48e+05
assign (resid  49 and name   HN ) (resid  49 and name HD2# )  3.0  1.2  1.0 ! A.500  at 9.50e+05
assign (resid  49 and name   HN ) (resid  50 and name   HN )  3.0  1.2  0.5 ! A.396  at 8.23e+05
assign (resid  49 and name   HA ) (resid  52 and name   HN )  3.0  1.2  0.5 ! A.401  at 9.89e+05
assign (resid  49 and name  HB# ) (resid  50 and name   HN )  3.0  1.2  0.5 ! A.397  at 7.29e+05
assign (resid  49 and name HD1# ) (resid  16 and name  HE# )  4.0  2.2  2.0 ! B.117  at 1.60e+05
assign (resid  49 and name HD2# ) (resid  52 and name  HG# )  4.0  2.2  2.0

! S50
assign ((resid  48 and name  HB#) or (resid 49 and name HG))
                                  (resid  50 and name   HN )  4.0  2.2  1.0 ! A.104  at 6.15e+05
assign (resid  50 and name   HN ) (resid  51 and name   HN )  3.0  1.2  0.5 ! A.479  at 7.27e+05
assign ((resid  50 and name  HB# ) or (resid 49 and name HA))
                                  (resid  51 and name   HN )  2.5  0.7  0.4 ! A.400  at 1.08e+06
assign (resid  50 and name   HN ) (resid  51 and name HD2# )  4.0  2.2  1.5 ! A.490  at 3.04e+05

! L51
assign (resid  51 and name   HN ) (resid  52 and name   HN )  2.5  0.7  0.4 ! A.398  at 2.04e+06
assign (resid  51 and name  HB2 ) (resid  51 and name   HN )  2.5  0.7  0.4
assign (resid  51 and name  HD2#) (resid  51 and name   HA )  2.5  0.7  0.7 ! B.317  at 1.16e+06
assign (resid  51 and name   HA ) (resid  52 and name   HN )  3.0  1.2  0.5 ! A.113  at 9.62e+05
assign (resid  51 and name HD1# ) (resid  52 and name   HN )  3.0  1.2  1.0 ! A.403  at 8.50e+05 

! K52
assign (resid  52 and name  HA  ) (resid  53 and name   HN )  2.5  0.7  0.4 ! A.408  at 4.59e+06
assign (resid  52 and name  HB# ) (resid  53 and name   HN )  3.0  1.2  0.5 ! A.407  at 1.25e+06
assign (resid  52 and name  HG# ) (resid  53 and name   HN )  3.0  1.2  0.5 ! A.405  at 1.05e+06
assign (resid  52 and name  HD# ) (resid  53 and name   HN )  3.0  1.2  0.5 ! A.406  at 8.18e+05

! T53
assign (resid  53 and name   HB ) (resid  54 and name   HN )  3.0  1.2  0.5 ! A.124  at 6.73e+05
assign (resid  53 and name HG2# ) (resid  53 and name   HN )  2.5  0.7  0.9 ! A.521  at 2.09e+06
assign (resid  53 and name HG2# ) (resid  54 and name   HN )  4.0  2.2  1.5 ! A.477  at 4.42e+05
assign (resid  53 and name HG2# ) (resid  55 and name   HN )  2.5  0.7  0.9 ! A.409  at 1.46e+06
assign (resid  53 and name HG2# ) (resid  55 and name   HB )  4.0  2.2  1.5
assign (resid  53 and name HG2# ) ((resid  56 and name HD1#) or (resid 55 and name HG*))  3.0  1.2  1.5 ! B.124  at 1.94e+05

! D54
assign (resid  54 and name  HB# ) (resid  54 and name   HN )  3.0  1.2  0.5 ! A.126  at 8.92e+05
assign (resid  54 and name   HN ) (resid  55 and name   HN )  2.5  0.7  0.4 ! A.127  at 1.47e+06
assign (resid  54 and name  HB# ) (resid  55 and name   HN )  4.0  2.2  1.0 ! A.410/411 at 3.75e+05/3.80e+05
assign (resid  54 and name   HN ) (resid  55 and name  HG* )  4.0  2.2  1.5 ! A.563  at 3.57e+05
assign (resid  54 and name  HB# ) (resid  55 and name  HG* )  4.0  2.2  2.0

! V55
assign (resid  55 and name   HB ) (resid  55 and name   HN )  2.5  0.7  0.4
assign (resid  55 and name   HA ) (resid  56 and name   HN )  2.5  0.7  0.4 ! A.412  at 6.39e+06
assign ((resid 55 and name HG*) or (resid 56 and name HD1#))
        (resid 56 and name HN )                               3.0  1.2  1.0
assign ((resid  55 and name  HG*) or (resid 56 and name HG2#))
        (resid  58 and name   HN )                            4.0  2.2  1.5 ! B.416  at 4.16e+05

! I56
assign (resid  56 and name HG2# ) (resid  57 and name   HN )  2.5  0.7  0.9 ! A.415  at -1.54e+06
assign (resid  56 and name   HA  ) (resid  57 and name   HN )  2.5  0.7  0.4 ! A.413  at -4.72e+06
assign (resid  56 and name  HG2# ) (resid  57 and name  HB# )  4.0  2.2  1.5
assign (resid  56 and name  HG2# ) (resid  58 and name  HG# )  4.0  2.2  1.5

! K57
assign (resid  57 and name   HA ) (resid  58 and name   HN )  2.5  0.7  0.4 ! A.150  at 8.22e+06
assign (resid  57 and name   HN ) (resid  58 and name   HN )  4.0  2.2  1.0 ! A.497  at 3.52e+05

! K58
assign (resid  58 and name   HA ) (resid  59 and name   HN )  3.0  1.2  0.5 ! A.154  at 4.68e+06
assign (resid  58 and name   HB#) (resid  59 and name   HN )  3.0  1.2  0.5 ! A.529  at 1.43e+06

! R59
assign (resid  59 and name   HB#) (resid  60 and name  HN  )  2.5  0.7  0.4 ! A.420/421 at 1.12e6/9.0e5
assign ((resid  59 and name   HA ) or (resid 60 and name HA)) 
                                   (resid  60 and name  HN  ) 2.5  0.7  0.4 ! A.524  at 5.20e+06

! N60
assign (resid  60 and name  HB# ) (resid  60 and name   HN )  2.5  0.7  0.4 ! A.156  at 3.77e+06
assign (resid  60 and name   HN ) (resid  61 and name   HN )  4.0  2.2  1.0 ! A.419  at 3.90e+05
assign (resid  60 and name   HA ) (resid  61 and name   HN )  2.5  0.7  0.4 ! A.422  at 6.45e+06
assign (resid  60 and name  HB# ) (resid  61 and name   HN )  3.0  1.2  0.5 ! A.159  at 9.87e+05

! R61
assign (resid  61 and name   HA ) (resid  62 and name   HN )  2.5  0.7  0.4 ! A.161  at 3.46e+06

! N62
assign (resid  62 and name  HB# ) (resid  63 and name   HN )  4.0  2.2  1.0 ! A.170  at 2.96e+05
assign (resid  62 and name   HA ) (resid  63 and name   HN )  2.5  0.7  0.4 ! A.167  at 2.74e+07

! S63
assign (resid  63 and name  HB# ) (resid  63 and name   HN )  3.0  1.2  0.5 ! A.169  at 8.61e+05

! A64
! N65
! S66


(2)  NOEs within the DNA


!dna intraresidue noes

!C101
assign (resid 101 and name h2') (resid 101 and name h6) 2.5 0.7 0.5

!A102
assign (resid 102 and name h3') (resid 102 and name h8) 4.0 1.5 1.0
assign (resid 102 and name h2') (resid 102 and name h8) 2.5 0.7 0.01
assign (resid 102 and name h1') (resid 102 and name h8) 3.0 0.7 1.0

!G103
assign (resid 103 and name h3') (resid 103 and name h8) 4.0 1.5 1.0
assign (resid 103 and name h2') (resid 103 and name h8) 2.5 0.7 0.01
assign (resid 103 and name h1') (resid 103 and name h8) 3.0 0.7 1.0

!T104
assign (resid 104 and name h3') (resid 104 and name h6) 4.0 1.5 1.0
assign (resid 104 and name h2') (resid 104 and name h6) 2.5 0.7 0.01
assign (resid 104 and name h2') (resid 104 and name h5#) 4.0 1.5 2.0
assign (resid 104 and name h1') (resid 104 and name h6) 3.0 0.7 1.0

!G105
assign (resid 105 and name h3') (resid 105 and name h8) 4.0 1.5 1.0
assign (resid 105 and name h2') (resid 105 and name h8) 2.5 0.7 0.01
assign (resid 105 and name h1') (resid 105 and name h8) 3.0 0.7 1.0

!A106
assign (resid 106 and name h3') (resid 106 and name h8) 4.0 1.5 1.0
assign (resid 106 and name h1') (resid 106 and name h8) 3.0 0.7 1.0
assign (resid 106 and name h1') (resid 106 and name h4') 3.0 0.7 0.5

!T107
assign (resid 107 and name h3') (resid 107 and name h6) 4.0 1.5 1.0
assign (resid 107 and name h2') (resid 107 and name h6) 2.5 0.7 0.01
assign (resid 107 and name h2') (resid 107 and name h5#) 4.0 1.5 2.0 
assign (resid 107 and name h1') (resid 107 and name h6) 3.0 0.7 1.0
assign (resid 107 and name h1') (resid 107 and name h4') 3.0 0.7 0.5

!A108
assign (resid 108 and name h3') (resid 108 and name h8) 4.0 1.5 1.0
assign (resid 108 and name h2') (resid 108 and name h8) 2.5 0.7 0.01
assign (resid 108 and name h1') (resid 108 and name h8) 3.0 0.7 1.0

!G109
assign (resid 109 and name h3') (resid 109 and name h8) 4.0 1.5 1.0

!A110
assign (resid 110 and name h3') (resid 110 and name h8) 4.0 1.5 1.0
assign (resid 110 and name h1') (resid 110 and name h8) 3.0 0.7 1.0

!G111

!A112
assign (resid 112 and name h3') (resid 112 and name h8) 3.0 0.7 1.0
assign (resid 112 and name h2') (resid 112 and name h8) 2.5 0.7 0.01
assign (resid 112 and name h1') (resid 112 and name h8) 3.0 0.7 1.0
assign (resid 112 and name h1') (resid 112 and name h4') 3.0 0.7 0.5

!C113
assign (resid 113 and name h3') (resid 113 and name h6) 4.0 1.5 1.0
assign (resid 113 and name h1') (resid 113 and name h6) 3.0 0.7 1.0

!G114
assign (resid 114 and name h3') (resid 114 and name h8) 4.0 1.5 1.0
assign (resid 114 and name h2') (resid 114 and name h8) 2.5 0.7 0.01
assign (resid 114 and name h1') (resid 114 and name h8) 3.0 0.7 1.0
assign (resid 114 and name h1') (resid 114 and name h4') 3.0 0.7 0.5

!T115
assign (resid 115 and name h3') (resid 115 and name h6) 4.0 1.5 1.0
assign (resid 115 and name h1') (resid 115 and name h6) 3.0 0.7 1.0

!C116
assign (resid 116 and name h3') (resid 116 and name h6) 4.0 1.5 1.0
assign (resid 116 and name h2') (resid 116 and name h6) 2.5 0.7 0.01
assign (resid 116 and name h1') (resid 116 and name h6) 3.0 0.7 1.0

!T117
assign (resid 117 and name h3') (resid 117 and name h6) 4.0 1.5 1.0
assign (resid 117 and name h2') (resid 117 and name h5#) 4.0 1.5 2.0 
assign (resid 117 and name h1') (resid 117 and name h4') 3.0 0.7 0.5
assign (resid 117 and name h1') (resid 117 and name h6) 3.0 0.7 1.0
assign (resid 117 and name h2') (resid 117 and name h6) 3.0 0.7 0.5

!C118
assign (resid 118 and name h3') (resid 118 and name h6) 4.0 1.5 1.0
assign (resid 118 and name h1') (resid 118 and name h6) 3.0 0.7 1.0
assign (resid 118 and name h1') (resid 118 and name h4') 3.0 0.7 0.5

!T119
assign (resid 119 and name h3') (resid 119 and name h6) 4.0 1.5 1.0
assign (resid 119 and name h2') (resid 119 and name h6) 2.5 0.7 0.01
assign (resid 119 and name h2') (resid 119 and name h5#) 4.0 1.5 2.0 

!A120
assign (resid 120 and name h3') (resid 120 and name h8) 4.0 1.5 1.0
assign (resid 120 and name h1') (resid 120 and name h4') 4.0 1.5 1.0
assign (resid 120 and name h1') (resid 120 and name h8) 4.0 1.5 1.0
assign (resid 120 and name h2') (resid 120 and name h8) 3.0 0.7 0.5

!T121
assign (resid 121 and name h3') (resid 121 and name h6) 4.0 1.5 1.0
assign (resid 121 and name h1') (resid 121 and name h6) 4.0 1.5 1.0
assign (resid 121 and name h2') (resid 121 and name h6) 3.0 0.7 0.5

!C122
assign (resid 122 and name h2') (resid 122 and name h6) 3.0 0.7 0.5

!A123
assign (resid 123 and name h3') (resid 123 and name h8) 4.0 1.5 1.0
assign (resid 123 and name h1') (resid 123 and name h4') 3.0 0.7 0.5
assign (resid 123 and name h1') (resid 123 and name h8) 3.0 0.7 1.0
assign (resid 123 and name h2') (resid 123 and name h8) 2.5 0.7 0.01

!C124
assign (resid 124 and name h3') (resid 124 and name h6) 4.0 1.5 1.0
assign (resid 124 and name h1') (resid 124 and name h6) 4.0 1.5 1.0
assign (resid 124 and name h2') (resid 124 and name h6) 3.0 0.7 0.5

!T125
assign (resid 125 and name h1') (resid 125 and name h6) 3.0 0.7 1.0
assign (resid 125 and name h1') (resid 125 and name h4') 3.0 0.7 0.5

!G126
assign (resid 126 and name h3') (resid 126 and name h8) 4.0 1.5 1.0
assign (resid 126 and name h2') (resid 126 and name h8) 2.5 0.7 0.01
assign (resid 126 and name h1') (resid 126 and name h8) 3.0 0.7 1.0
assign (resid 126 and name h1') (resid 126 and name h4') 3.0 0.7 1.0

!STRAND 1

!interresidue-intrastrand
!C101-A102
assign (resid 101 and name h1') (resid 102 and name h8) 4.0 0.7 1.0
assign (resid 101 and name h2') (resid 102 and name h8) 3.0 0.7 0.5
assign (resid 101 and name h2'') (resid 102 and name h8) 2.5 0.7 0.01
assign (resid 101 and name h2'') (resid 102 and name h5'') 4.0 0.7 1.0
assign (resid 101 and name h6) (resid 102 and name h8) 4.0 0.7 1.0

!A102-G103
assign (resid 102 and name h1') (resid 103 and name h8) 4.0 0.7 1.0
assign (resid 102 and name h2') (resid 103 and name h8) 3.0 0.7 0.5
assign (resid 102 and name h2'') (resid 103 and name h8) 2.5 0.7 0.01
assign (resid 102 and name h8) (resid 103 and name h8) 4.0 0.7 1.0

!G103-T104
assign (resid 103 and name h1') (resid 104 and name h5#) 3.0 0.7 1.0
assign (resid 103 and name h2') (resid 104 and name h5#) 3.0 0.7 1.0
assign (resid 103 and name h8) (resid 104 and name h5#) 3.0 0.7 0.5
assign (resid 103 and name h8) (resid 104 and name h6) 4.0 1.5 2.0
assign (resid 103 and name h1') (resid 104 and name h6) 3.5 0.7 0.5
assign (resid 103 and name h2'') (resid 104 and name h6) 3.0 0.7 0.5
assign (resid 103 and name h2') (resid 104 and name h6) 3.0 0.7 0.5

!T104-G105
assign (resid 104 and name h1') (resid 105 and name h8) 4.0 0.7 1.0
assign (resid 104 and name h2') (resid 105 and name h8) 3.0 0.7 0.5
assign (resid 104 and name h2'') (resid 105 and name h8) 2.5 0.7 0.01
assign (resid 104 and name h6) (resid 105 and name h8) 4.0 1.5 1.0

!G105-A106
assign (resid 105 and name h1') (resid 106 and name h5'') 4.0 1.5 1.0
assign (resid 105 and name h1') (resid 106 and name h8) 3.0 0.7 0.5
assign (resid 105 and name h2'') (resid 106 and name h8) 2.5 0.7 0.01 
assign (resid 105 and name h2') (resid 106 and name h8) 3.0 0.7 0.5
assign (resid 105 and name h8) (resid 106 and name h8) 4.0 0.7 1.0

!A106-T107
assign (resid 106 and name h2'') (resid 107 and name h2') 4.0 1.5 2.0
assign (resid 106 and name h1') (resid 107 and name h5#) 4.0 1.5 1.5
assign (resid 106 and name h1') (resid 107 and name h6) 3.5 0.7 1.0
assign (resid 106 and name h2') (resid 107 and name h5#) 4.0 1.5 1.5
assign (resid 106 and name h2'') (resid 107 and name h5#) 3.0 0.7 1.0
assign (resid 106 and name h2') (resid 107 and name h6) 4.0 1.5 1.0
assign (resid 106 and name h2'') (resid 107 and name h6) 3.0 0.7 0.5
assign (resid 106 and name h8) (resid 107 and name h5#) 3.0 0.7 1.0
assign (resid 106 and name h8) (resid 107 and name h6) 4.0 1.5 1.0

!T107-A108
assign (resid 107 and name h1') (resid 108 and name h8) 4.0 1.5 1.0
assign (resid 107 and name h2') (resid 108 and name h8) 4.0 1.5 1.0
assign (resid 107 and name h2'') (resid 108 and name h8) 3.0 0.7 0.5
assign (resid 107 and name h6) (resid 108 and name h8) 4.0 1.5 1.0

!A108-G109
assign (resid 108 and name h1') (resid 109 and name h8) 4.0 1.5 1.0

!G109-A110

!A110-G111

!G111-A112

!A112-C113
assign (resid 112 and name h1') (resid 113 and name h6) 3.5 0.7 1.0
assign (resid 112 and name h1') (resid 113 and name h5) 4.0 1.5 1.0
assign (resid 112 and name h2'') (resid 113 and name h6) 2.5 0.7 0.01
assign (resid 112 and name h2'') (resid 113 and name h5) 3.0 0.7 0.5
assign (resid 112 and name h8) (resid 113 and name h5) 3.0 0.7 1.0
assign (resid 112 and name h8) (resid 113 and name h6) 4.0 1.5 1.0

!2ND STRAND

!G114-T115
assign (resid 114 and name h1') (resid 115 and name h5#) 4.0 1.5 1.5
assign (resid 114 and name h1') (resid 115 and name h6) 3.0 0.7 1.0
assign (resid 114 and name h2') (resid 115 and name h5#) 4.0 1.5 1.0
assign (resid 114 and name h8) (resid 115 and name h5#) 3.0 0.7 1.0
assign (resid 114 and name h2'') (resid 115 and name h5#) 3.0 0.7 1.0
assign (resid 114 and name h2'') (resid 115 and name h6) 2.5 0.7 0.01

!T115-C116
assign (resid 115 and name h1') (resid 116 and name h6) 3.0 1.5 1.0
assign (resid 115 and name h1') (resid 116 and name h5) 4.0 1.5 1.0
assign (resid 115 and name h5#) (resid 116 and name h5) 4.0 1.5 1.5

!C116-T117
assign (resid 116 and name h1') (resid 117 and name h5#) 4.0 1.5 1.5
assign (resid 116 and name h2') (resid 117 and name h5#) 4.0 1.5 1.5
assign (resid 116 and name h2'') (resid 117 and name h5#) 3.0 0.7 1.0
assign (resid 116 and name h2') (resid 117 and name h6) 4.0 1.5 1.0
assign (resid 116 and name h5) (resid 117 and name h5#) 3.0 0.7 1.0
assign (resid 116 and name h6) (resid 117 and name h5#) 3.0 0.7 1.0

!T117-C118
assign (resid 117 and name h1') (resid 118 and name h6) 4.0 1.5 1.0
assign (resid 117 and name h2') (resid 118 and name h5) 4.0 1.5 1.0
assign (resid 117 and name h2'') (resid 118 and name h5) 3.0 1.5 1.0
assign (resid 117 and name h2') (resid 118 and name h6) 4.0 1.5 1.0
assign (resid 117 and name h2'') (resid 118 and name h6) 3.0 0.7 0.5
assign (resid 117 and name h6) (resid 118 and name h5) 4.0 1.5 1.0
assign (resid 117 and name h5#) (resid 118 and name h5) 4.0 1.5 2.0

!C118-T119
assign (resid 118 and name h1') (resid 119 and name h6) 3.0 1.5 1.0
assign (resid 118 and name h1') (resid 119 and name h5#) 4.0 1.5 1.5
assign (resid 118 and name h2'') (resid 119 and name h6) 4.0 1.5 1.0
assign (resid 118 and name h5) (resid 119 and name h5#) 3.0 0.7 1.0
assign (resid 118 and name h6) (resid 119 and name h5#) 3.0 0.7 0.5
assign (resid 118 and name h2'') (resid 119 and name h5#) 4.0 1.5 1.5

!T119-A120

!A120-T121
assign (resid 120 and name h1') (resid 121 and name h6) 4.0 1.5 2.0
assign (resid 120 and name h2'') (resid 121 and name h6) 3.0 0.7 1.0
assign (resid 120 and name h1') (resid 121 and name h5#) 4.0 1.5 1.5
assign (resid 120 and name h2') (resid 121 and name h5#) 4.0 1.5 1.5
assign (resid 120 and name h2'') (resid 121 and name h5#) 4.0 1.5 1.5
assign (resid 120 and name h8) (resid 121 and name h5#) 3.0 0.7 1.0
assign (resid 120 and name h8) (resid 121 and name h6) 4.0 1.5 1.0

!T121-C122
assign (resid 121 and name h2'') (resid 122 and name h6) 3.0 0.7 1.0
assign (resid 121 and name h3') (resid 122 and name h6) 4.0 1.5 2.0
assign (resid 121 and name h2'') (resid 122 and name h5) 3.0 0.7 1.0
assign (resid 121 and name h6) (resid 122 and name h5) 4.0 1.5 1.0
assign (resid 121 and name h5#) (resid 122 and name h6) 4.0 1.5 2.0

!C122-A123
assign (resid 122 and name h1') (resid 123 and name h5'') 4.0 1.5 1.0
assign (resid 122 and name h1') (resid 123 and name h8) 4.0 1.5 1.0
assign (resid 122 and name h2') (resid 123 and name h8) 3.0 0.7 1.0
assign (resid 122 and name h2'') (resid 123 and name h8) 3.0 0.7 1.0

!A123-C124
assign (resid 123 and name h1') (resid 124 and name h5) 4.0 1.5 1.0
assign (resid 123 and name h1') (resid 124 and name h6) 3.0 0.7 1.0
assign (resid 123 and name h2') (resid 124 and name h6) 4.0 1.5 1.0
assign (resid 123 and name h2'') (resid 124 and name h5) 4.0 1.5 1.0
assign (resid 123 and name h2'') (resid 124 and name h6) 3.0 0.7 1.0
assign (resid 123 and name h3') (resid 124 and name h6) 4.0 1.5 2.0 
assign (resid 123 and name h8) (resid 124 and name h6) 4.0 1.5 1.0
assign (resid 123 and name h8) (resid 124 and name h5) 3.0 0.7 1.0

!C124-T125
assign (resid 124 and name h1') (resid 125 and name h5#) 4.0 1.5 2.0
assign (resid 124 and name h1') (resid 125 and name h6) 4.0 1.5 2.0
assign (resid 124 and name h2'') (resid 125 and name h6) 3.0 0.7 1.0
assign (resid 124 and name h5) (resid 125 and name h5#) 3.0 0.7 1.0
assign (resid 124 and name h6) (resid 125 and name h5#) 3.0 0.7 1.0
assign (resid 124 and name h6) (resid 125 and name h6) 4.0 1.5 2.0

!T125-G126
assign (resid 125 and name h1') (resid 126 and name h8) 4.0 1.5 1.0
assign (resid 125 and name h2') (resid 126 and name h8) 4.0 1.5 2.0
assign (resid 125 and name h2') (resid 126 and name h8) 4.0 1.5 2.0
assign (resid 125 and name h6) (resid 126 and name h8) 4.0 1.5 2.0

!Dna long range sequential noes
!noes involving iminos and aminos
assign (resid 103 and name h1) (resid 104 and name h3) 4.0 1.5 1.0
assign (resid 104 and name h3) (resid 105 and name h1) 4.0 1.5 1.0
assign (resid 105 and name h1) (resid 121 and name h3) 4.0 1.5 1.0
assign (resid 121 and name h3) (resid 107 and name h3) 4.0 1.5 1.0
assign (resid 107 and name h3) (resid 119 and name h3) 4.0 1.5 1.0
assign (resid 119 and name h3) (resid 109 and name h1) 4.0 1.5 1.0
assign (resid 109 and name h1) (resid 117 and name h3) 4.0 1.5 1.0
assign (resid 117 and name h3) (resid 111 and name h1) 4.0 1.5 1.0

!GC pairs
assign (resid 103 and name h1) (resid 124 and name hn*) 2.5 0.7 0.01
assign (resid 105 and name h1) (resid 122 and name hn*) 2.5 0.7 0.01
assign (resid 109 and name h1) (resid 118 and name hn*) 2.5 0.7 0.01

!AT pairs
assign (resid 104 and name h3) (resid 123 and name h2) 2.5 0.7 0.01
assign (resid 121 and name h3) (resid 106 and name h2) 2.5 0.7 0.01
assign (resid 107 and name h3) (resid 120 and name h2) 2.5 0.7 0.01
assign (resid 119 and name h3) (resid 108 and name h2) 2.5 0.7 0.01
assign (resid 117 and name h3) (resid 110 and name h2) 2.5 0.7 0.01

!Other interstrand noes involving h2
assign (resid 123 and name h2) (resid 103 and name h1) 4.0 1.5 1.0
assign (resid 106 and name h2) (resid 105 and name h1) 3.0 0.7 0.5
assign (resid 106 and name h2) (resid 107 and name h3) 3.0 0.7 0.5
assign (resid 120 and name h2) (resid 121 and name h3) 3.0 0.7 0.5
assign (resid 120 and name h2) (resid 119 and name h3) 4.0 1.5 2.0
assign (resid 108 and name h2) (resid 107 and name h3) 3.0 0.7 1.0
assign (resid 108 and name h2) (resid 109 and name h1) 3.0 0.7 1.0
assign (resid 110 and name h2) (resid 109 and name h1) 3.0 0.7 0.5
assign (resid 110 and name h2) (resid 111 and name h1) 4.0 1.5 1.0

assign (resid 106 and name h2) (resid 120 and name h2) 3.0 0.7 0.5
assign (resid 108 and name h2) (resid 120 and name h2) 3.0 0.7 0.5

!C(H5)-imino noes
assign (resid 122 and name h5) (resid 121 and name h3) 4.0 1.5 2.0
assign (resid 122 and name h5) (resid 105 and name h1) 4.0 1.5 1.0
assign (resid 118 and name h5) (resid 119 and name h3) 4.0 1.5 2.0
assign (resid 118 and name h5) (resid 109 and name h1) 4.0 1.5 1.0
assign (resid 116 and name h5) (resid 117 and name h3) 4.0 1.5 2.0
assign (resid 116 and name h5) (resid 111 and name h1) 4.0 1.5 1.0

!Other noes involving amino protons
assign (resid 124 and name hn*) (resid 104 and name h3) 4.0 1.5 2.0
assign (resid 122 and name hn*) (resid 104 and name h3) 4.0 1.5 2.0
assign (resid 122 and name hn*) (resid 121 and name h3) 4.0 1.5 2.0
assign (resid 118 and name hn*) (resid 117 and name h3) 4.0 1.5 2.0
assign (resid 118 and name hn*) (resid 119 and name h3) 4.0 1.5 2.0


(3)  Intermolecular NOEs (between protein and DNA)



!@ BEGIN_XPLR_NOE_FILE
! M1
! K2
! N3
! G4
! E5
! Q6
! N7
! G8
! P9
! T10
! T11
! C12
! T13
! N14
! C15
! F16
! T17
! Q18
! T19
! T20
! P21
assign (resid 21 and name   HA    ) (resid  121 and name H5#)  4.0 2.2 1.5   ! D.44  at  1.16e+05
assign (resid 21 and name   HB#   ) (resid  121 and name H5#)  3.0 1.2 0.8   ! D.46  at  4.27e+05
assign (resid 21 and name   HG#   ) (resid  120 and name H8 )  4.0 2.2 1.0   ! D.47/D.48
assign (resid 21 and name   HG#   ) (resid  121 and name H5#)  4.0 2.2 1.5   ! D.49/D.50/B.261

! V22
assign (resid 22 and name   HG2#  ) (resid 103 and name  H2')  4.0 2.2 2.0   ! D.42      9.04e+04
assign (resid 22 and name   HG2#  ) (resid 103 and name  H8 )  3.0 1.2 0.8   ! D.39/B.181 4.66e+05/1.62e+05
assign (resid 22 and name   HA    ) (resid  104 and name H5#)  4.0 2.2 1.5   ! D.33  at  1.18e+05
assign (resid 22 and name   HB    ) (resid  104 and name H5#)  4.0 2.2 1.5   ! D.34  at  1.40e+05
assign (resid 22 and name   HG1#  ) (resid  104 and name H5#)  3.0 1.2 1.3   ! D.37/B.182 7.47e+05/2.96e+05
assign (resid 22 and name   HN    ) (resid  121 and name H5#)  4.0 2.2 2.0   ! A.439 at  3.37e+05
assign (resid 22 and name   HB    ) (resid  121 and name H5#)  4.0 2.2 1.5   ! D.35  at  1.95e+05
assign (resid 22 and name   HG1#  ) (resid  121 and name H5#)  2.5 0.7 1.2   ! D.36/B.183 1.27e+06/4.52e+05

! W23
! R24
assign (resid 24 and name   HA    ) (resid  104 and name H5#)  4.0 2.2 1.5   ! D.53  at  1.29e+05

! R25
assign (resid 25 and name   HD#   ) (resid  103 and (name H5' or name H5'')) 4.0 2.2 2.0  ! D.54/D.55

! P27
! E28
! G29
! Q30
! P31
! L32
! C33
! N34
! A35
assign (resid  35 and name  HA  ) (resid  119 and name H6  )  4.0  2.2  1.0 ! D.56   at 1.76e+05
assign (resid  35 and name  HA  ) (resid  119 and name H3' )  4.0  2.2  1.0 ! D.57   at 1.16e+05
assign (resid  35 and name  HA  ) (resid  119 and name H2' )  4.0  2.2  1.0 ! D.58   at 1.32e+05
assign (resid  35 and name  HA  ) (resid  119 and name H2'')  4.0  2.2  1.0 ! D.59   at 1.20e+05
assign (resid  35 and name  HA  ) (resid  119 and name H5# )  4.0  2.2  2.0 ! D.60   at 1.05e+05
assign (resid  35 and name  HB# ) (resid  119 and name H6  )  4.0  2.2  1.5 ! D.61   at 1.74e+05
assign (resid  35 and name  HB# ) (resid  119 and name H2' )  3.0  1.2  0.8 ! D.69   at 2.47e+05
assign (resid  35 and name  HB# ) (resid  119 and name H2'')  4.0  2.2  1.5 ! D.66   at 1.81e+05
assign (resid  35 and name  HB# ) (resid  119 and name H3' )  2.5  0.7  0.7 ! D.62   at 1.24e+06
assign (resid  35 and name  HB# ) (resid  120 and name H3' )  4.0  2.2  2.0 ! D.63   at 9.64e+04
assign (resid  35 and name  HB# ) (resid  119 and (name H5' or name H5'')) 3.0 1.2 0.8 ! D.64 at 2.68e+05

! C36
! G37
! L38
assign (resid  38 and name  HA  ) (resid  119 and name H5# )  4.0  2.2  1.5 ! D.70   at 1.76e+05
assign (resid 38 and name  HD1# ) ((resid 119 and name H6) or
                                   (resid 120 and name H8))   4.0 2.2 1.5   ! B.209/D.134
!assign (resid 38 and name  HD1# ) (resid 120 and name H8  )   4.0 2.2 1.5   ! B.209/D.134
assign (resid 38 and name  HD1#) (resid 119 and name H2')   3.0 1.2 0.8     ! D.74      at 2.21e+05
assign (resid 38 and name  HD1#) (resid 119 and name H2'')  4.0 2.2 1.5     ! D.73      at 1.11e+05
assign (resid 38 and name  HD1#) (resid 119 and name H3')   4.0 2.2 1.5     ! D.72      at 1.25e+05
assign (resid 38 and name  HD1#) (resid 120 and name H3')   4.0 2.2 1.5     ! D.71      at 1.51e+05
assign (resid 38 and name  HD1#) (resid 119 and name H5#)   3.0 1.2 1.3     ! D.75      at 5.83e+05
assign (resid 38 and name  HD1#) (resid 121 and name H5#)   4.0 2.2 2.0     ! D.76      at 1.80e+05
assign (resid 38 and name  HD2#) (resid 119 and name H5#)   3.0 1.2 1.3     ! D.79      at 3.63e+05
 
! F39
assign (resid 39 and name   HA ) (resid 119 and name H5#)   4.0 2.2 1.5     ! D.80      at 1.78e+05

! L40
! K41
! L42
assign (resid  42 and name  HB# ) (resid 119 and name  H5# )  4.0  2.2  1.5
assign (resid  42 and name  HD* ) (resid 118 and name  H5  )  4.0  2.2  1.5 ! D.82      at 1.85e+05
assign (resid  42 and name  HD* ) (resid 119 and name  H5# )  2.5  0.7  1.2 ! B.103/D.6 at 6.26e+05/3.80e+05
assign (resid  42 and name  HD* ) (resid 107 and name  H5# )  4.0  2.2  2.0 ! D.83      at 1.15e+05

! G44
! V45
! V46
! R47
! P48
! L49
! S50
! L51
assign (resid 51 and name  HD1# ) (resid  118 and name H3' )  3.0  1.2  0.8 ! D.87   at 2.94e+05
assign (resid 51 and name  HD2# ) (resid  118 and name H3' )  4.0  2.2  1.5 ! D.90   at 1.21e+05
assign (resid 51 and name  HD1# ) (resid  118 and name H4' )  4.0  2.2  1.5 ! D.88   at 2.03e+05
assign (resid 51 and name  HD2# ) (resid  118 and name H4' )  3.0  1.2  0.8 ! D.91   at 2.44e+05
assign (resid 51 and name  HD1# ) (resid  118 and (name H5' or name H5'')) 4.0 2.2 2.0 ! D.89 at 1.12e+05
assign (resid 51 and name  HD2# ) (resid  118 and (name H5' or name H5'')) 4.0 2.2 2.0 ! D.92 at 1.14e+05

! K52
! T53
! D54
! V55
! I56
assign (resid 56 and name  HG2# ) (resid 120 and name H4'  )  3.0  1.2  0.8  ! D.98  at 6.81e+05
assign (resid 56 and name  HG2# ) (resid 120 and (name H5' or name H5'')) 3.0 1.2 0.8 ! D.99 at 3.38e+05
assign (resid 56 and name  HG2# ) (resid 119 and (name H5' or name H5'')) 4.0 2.2 1.5 ! D.101 at 2.55e+05
assign (resid 56 and name  HG2# ) (resid 121 and name H5#  )  4.0 2.2 2.0    ! D.102 at 9.47e+04

! K57
! K58

! R59
assign (resid 59 and name  HN   ) (resid 121 and name H4')                4.0 2.2 1.0 ! A.417 at 6.76e+05
assign (resid 59 and name  HN   ) (resid 121 and (name H5' or name H5'')) 4.0 2.2 1.0 ! A.418 at 6.11e+05
assign (resid 59 and name  HB#  ) (resid 121 and (name H5' or name H5'')) 4.0 2.2 1.0 ! D.111/D.112
!D.111 at 1.26e+05   D.112 at 1.45e+05

! N60
assign (resid 60 and name  HN   ) (resid 121 and (name H5' or name H5'')) 4.0 2.2 1.0 ! A.527 at 5.o6e+05
assign (resid 60 and name  HN   ) (resid 121 and name H4'  )              4.0 2.2 1.0 ! A.525 at 2.95e+05

! R61
assign (resid 61 and name  HA   ) (resid 121 and (name H5' or name H5'')) 4.0 2.2 1.0 ! D.114 at 1.20e+05
assign (resid 61 and name  HB#  ) (resid 121 and name H3'               ) 4.0 2.2 1.0 ! D.136 
assign (resid 61 and name  HB#  ) (resid 121 and (name H5' or name H5'')) 4.0 2.2 1.0 ! D.97  at 1.38e+05
assign (resid 61 and name  HG#  ) (resid 121 and (name H5' or name H5'')) 4.0 2.2 1.0 ! D.118/D.119
! N62
! S63
! A64
! N65
! S66



(4)  Backbone Hbonds within the protein

assign (resid 15 and name n)  (resid 12 and name o) 3.3 0.7 0.2
assign (resid 15 and name hn) (resid 12 and name o) 2.3 0.7 0.2

assign (resid 24 and name n)  (resid 32 and name o) 3.3 0.7 0.2
assign (resid 24 and name hn) (resid 32 and name o) 2.3 0.7 0.2
assign (resid 32 and name n)  (resid 24 and name o) 3.3 0.7 0.2
assign (resid 32 and name hn) (resid 24 and name o) 2.3 0.7 0.2
assign (resid 29 and name n)  (resid 26 and name o) 3.3 0.7 0.2
assign (resid 29 and name hn) (resid 26 and name o) 2.3 0.7 0.2

assign (resid 39 and name n)  (resid 35 and name o) 3.3 0.7 0.2
assign (resid 39 and name hn) (resid 35 and name o) 2.3 0.7 0.2
assign (resid 40 and name n)  (resid 36 and name o) 3.3 0.7 0.2
assign (resid 40 and name hn) (resid 36 and name o) 2.3 0.7 0.2
assign (resid 41 and name n)  (resid 37 and name o) 3.3 0.7 0.2
assign (resid 41 and name hn) (resid 37 and name o) 2.3 0.7 0.2
assign (resid 42 and name n)  (resid 38 and name o) 3.3 0.7 0.2
assign (resid 42 and name hn) (resid 38 and name o) 2.3 0.7 0.2
assign (resid 43 and name n)  (resid 39 and name o) 3.3 0.7 0.2
assign (resid 43 and name hn) (resid 39 and name o) 2.3 0.7 0.2

assign (resid 44 and name n)  (resid 40 and name o) 3.3 0.7 0.2
assign (resid 44 and name hn) (resid 40 and name o) 2.3 0.7 0.2


(5)  Hbonds within the DNA


!***GC base pairs***
!BP 3
assign (resid 103 and name n1) (resid 124 and name n3) 2.95 .2 .2
assign (resid 103 and name H1) (resid 124 and name n3) 1.95 .2 .2
assign (resid 103 and name o6) (resid 124 and name n4) 2.91 .2 .2
assign (resid 103 and name o6) (resid 124 and name hn*) 1.91 .2 .2
assign (resid 103 and name n2) (resid 124 and name o2) 2.86 .2 .2
assign (resid 103 and name hn*) (resid 124 and name o2) 1.86 .2 .2
!BP 5
assign (resid 105 and name n1) (resid 122 and name n3) 2.95 .2 .2
assign (resid 105 and name H1) (resid 122 and name n3) 1.95 .2 .2
assign (resid 105 and name o6) (resid 122 and name n4) 2.91 .2 .2
assign (resid 105 and name o6) (resid 122 and name hn*) 1.91 .2 .2
assign (resid 105 and name n2) (resid 122 and name o2) 2.86 .2 .2
assign (resid 105 and name hn*) (resid 122 and name o2) 1.86 .2 .2
!BP 9
assign (resid 109 and name n1) (resid 118 and name n3) 2.95 .2 .2
assign (resid 109 and name H1) (resid 118 and name n3) 1.95 .2 .2
assign (resid 109 and name o6) (resid 118 and name n4) 2.91 .2 .2
assign (resid 109 and name o6) (resid 118 and name hn*) 1.91 .2 .2
assign (resid 109 and name n2) (resid 118 and name o2) 2.86 .2 .2
assign (resid 109 and name hn*) (resid 118 and name o2) 1.86 .2 .2
!BP 11
assign (resid 111 and name n1) (resid 116 and name n3) 2.95 .2 .2
assign (resid 111 and name H1) (resid 116 and name n3) 1.95 .2 .2
assign (resid 111 and name o6) (resid 116 and name n4) 2.91 .2 .2
assign (resid 111 and name o6) (resid 116 and name hn*) 1.91 .2 .2
assign (resid 111 and name n2) (resid 116 and name o2) 2.86 .2 .2
assign (resid 111 and name hn*) (resid 116 and name o2) 1.86 .2 .2

!***CG base pairs***
!BP 1
assign (resid 101 and name n3) (resid 126 and name n1) 2.95 .2 .2
assign (resid 101 and name n3) (resid 126 and name H1) 1.95 .2 .2
assign (resid 101 and name n4) (resid 126 and name o6) 2.91 .2 .2
assign (resid 101 and name hn*) (resid 126 and name o6) 1.91 .2 .2
assign (resid 101 and name o2) (resid 126 and name n2) 2.86 .2 .2
assign (resid 101 and name o2) (resid 126 and name hn*) 1.86 .2 .2
 
!BP 13
assign (resid 113 and name n3) (resid 114 and name n1) 2.95 .2 .2
assign (resid 113 and name n3) (resid 114 and name H1) 1.95 .2 .2
assign (resid 113 and name n4) (resid 114 and name o6) 2.91 .2 .2
assign (resid 113 and name hn*) (resid 114 and name o6) 1.91 .2 .2
assign (resid 113 and name o2) (resid 114 and name n2) 2.86 .2 .2
assign (resid 113 and name o2) (resid 114 and name hn*) 1.86 .2 .2

!***AT base pairs***
!BP 2
assign (resid 102 and name n1) (resid 125 and name n3) 2.82 .2 .2
assign (resid 102 and name n1) (resid 125 and name h3) 1.82 .2 .2
assign (resid 102 and name n6) (resid 125 and name o4) 2.95 .2 .2
assign (resid 102 and name hn*) (resid 125 and name o4) 1.95 0.2 0.2

!BP 6
assign (resid 106 and name n1) (resid 121 and name n3) 2.82 .2 .2
assign (resid 106 and name n1) (resid 121 and name h3) 1.82 .2 .2
assign (resid 106 and name n6) (resid 121 and name o4) 2.95 .2 .2
assign (resid 106 and name hn*) (resid 121 and name o4) 1.95 0.2 0.2

!BP 8
assign (resid 108 and name n1) (resid 119 and name n3) 2.82 .2 .2
assign (resid 108 and name n1) (resid 119 and name h3) 1.82 .2 .2
assign (resid 108 and name n6) (resid 119 and name o4) 2.95 .2 .2
assign (resid 108 and name hn*) (resid 119 and name o4) 1.95 0.2 0.2

!BP 10
assign (resid 110 and name n1) (resid 117 and name n3) 2.82 .2 .2
assign (resid 110 and name n1) (resid 117 and name h3) 1.82 .2 .2
assign (resid 110 and name n6) (resid 117 and name o4) 2.95 .2 .2
assign (resid 110 and name hn*) (resid 117 and name o4) 1.95 0.2 0.2

!BP 12
assign (resid 112 and name n1) (resid 115 and name n3) 2.82 .2 .2
assign (resid 112 and name n1) (resid 115 and name h3) 1.82 .2 .2
assign (resid 112 and name n6) (resid 115 and name o4) 2.95 .2 .2
assign (resid 112 and name hn*) (resid 115 and name o4) 1.95 0.2 0.2

!***TA base pairs***
!BP 4
assign (resid 104 and name n3) (resid 123 and name n1) 2.82 .2 .2
assign (resid 104 and name h3) (resid 123 and name n1) 1.82 .2 .2
assign (resid 104 and name o4) (resid 123 and name n6) 2.95 .2 .2
assign (resid 104 and name o4) (resid 123 and name hn*) 1.95 0.2 0.2


!BP 7
assign (resid 107 and name n3) (resid 120 and name n1) 2.82 .2 .2
assign (resid 107 and name h3) (resid 120 and name n1) 1.82 .2 .2
assign (resid 107 and name o4) (resid 120 and name n6) 2.95 .2 .2
assign (resid 107 and name o4) (resid 120 and name hn*) 1.95 0.2 0.2



(6)  Intermolecular Hbonds



assign  (resid 24 and name nh1)  (resid  105 and name o6)  3.1 0.5 0.2
assign  (resid 24 and name hh12) (resid 105 and name o6)   2.1 0.5 0.2
assign (resid 24 and name nh2)   (resid 105 and name n7)   3.1 0.5 0.2
assign (resid 24 and name hh22)  (resid 105 and name n7)   2.1 0.5 0.2



(7)  Repulsive restraints involving functional groups of the same charge


assign (resid 24 and name nh1) (resid 106 and name n6) 4.1 0.1 100.0
assign (resid 24 and name nh2) (resid 106 and name n6) 4.1 0.1 100.0
assign (resid 24 and name nh1) (resid 122 and name n4) 4.1 0.1 100.0
assign (resid 24 and name nh2) (resid 122 and name n4) 4.1 0.1 100.0
assign (resid 24 and name nh1) (resid  34 and name nd2) 4.1 0.1 100.0

assign (resid 34 and name od1) (resid 121 and name o4) 4.1 0.1 100.0
assign (resid 59 and name nh1) (resid 109 and name n2) 4.1 0.1 100.0
assign (resid 59 and name nh2) (resid 109 and name n2) 4.1 0.1 100.0




(8)  Intermolecular restraints involving phosphates

assign (resid 25 and name nh*) ((resid 103 and name p ) or
                               (resid 104 and name p )) 5.6 0.1 0.01
assign (resid 57 and name nz ) ((resid 111 and name p ) or
                               (resid 112 and name p )) 5.6 0.1 0.01



B.  Torsion Angle Restraints


(1)  Within the Protein

!!!psi
!! T17
assign (resid 17 and name n) (resid 17 and name ca)
       (resid 17 and name c) (resid 18 and name n) 1.0 110.0 20.0 2
!! Q18
assign (resid 18 and name n) (resid 18 and name ca)
       (resid 18 and name c) (resid 19 and name n) 1.0 -5.0 20.0 2
!! L40
assign (resid 40 and name n) (resid 40 and name ca)
       (resid 40 and name c) (resid 41 and name n) 1.0 -70.0 25.0 2
!! L42
assign (resid 42 and name n) (resid 42 and name ca)
       (resid 42 and name c) (resid 43 and name n) 1.0 -30.0 20.0 2
!! H43
assign (resid 43 and name n) (resid 43 and name ca)
       (resid 43 and name c) (resid 44 and name n) 1.0 -20.0 25.0 2
!! G44
assign (resid 44 and name n) (resid 44 and name ca)
       (resid 44 and name c) (resid 45 and name n) 1.0 10.0 20.0 2
!! R47
assign (resid 47 and name n) (resid 47 and name ca)
       (resid 47 and name c) (resid 48 and name n) 1.0 140.0 20.0 2
!! I56
assign (resid 56 and name n) (resid 56 and name ca)
       (resid 56 and name c) (resid 57 and name n) 1.0 135.0 20.0 2
!! K57
assign (resid 57 and name n) (resid 57 and name ca)
       (resid 57 and name c) (resid 58 and name n) 1.0 130.0 20.0 2
!! K58
assign (resid 58 and name n) (resid 58 and name ca)
       (resid 58 and name c) (resid 59 and name n) 1.0 130.0 20.0 2
!! R59
assign (resid 59 and name n) (resid 59 and name ca)
       (resid 59 and name c) (resid 60 and name n) 1.0 175.0 20.0 2
!! N60
assign (resid 60 and name n) (resid 60 and name ca)
       (resid 60 and name c) (resid 61 and name n) 1.0 180.0 30.0 2
!! R61
assign (resid 61 and name n) (resid 61 and name ca)
       (resid 61 and name c) (resid 62 and name n) 1.0 145.0 40.0 2

!!!phi
!! T10
assign (resid 9 and name c) (resid 10 and name n)
       (resid 10 and name ca) (resid 10 and name c) 1.0 -60.0 20.0 2
!! T11
assign (resid 10 and name c) (resid 11 and name n)
       (resid 11 and name ca) (resid 11 and name c) 1.0 -140.0 20.0 2
!! C12
assign (resid 11 and name c) (resid 12 and name n)
      (resid 12 and name ca) (resid 12 and name c) 1.0 -70.0 20.0 2
!! T13
assign (resid 12 and name c) (resid 13 and name n)
       (resid 13 and name ca) (resid 13 and name c) 1.0 -60.0 20.0 2
!! N14
assign (resid 13 and name c) (resid 14 and name n)
       (resid 14 and name ca) (resid 14 and name c) 1.0 -100.0 20.0 2
!! C15
assign (resid 14 and name c) (resid 15 and name n)
       (resid 15 and name ca) (resid 15 and name c) 1.0 -140.0 20.0 2
!! F16
assign (resid 15 and name c) (resid 16 and name n)
        (resid 16 and name ca) (resid 16 and name c) 1.0 60.0 20.0 2
!! T17
assign (resid 16 and name c) (resid 17 and name n)
        (resid 17 and name ca) (resid 17 and name c) 1.0 -40.0 20.0 2
!! Q18
assign (resid 17 and name c) (resid 18 and name n)
        (resid 18 and name ca) (resid 18 and name c) 1.0 -90.0 20.0 2
!! T19
assign (resid 18 and name c) (resid 19 and name n)
       (resid 19 and name ca) (resid 19 and name c) 1.0 -120.0 20.0 2
!! T20
assign (resid 19 and name c) (resid 20 and name n)
       (resid 20 and name ca) (resid 20 and name c) 1.0 -160.0 40.0 2
!! P21
assign (resid 20 and name c) (resid 21 and name n)
       (resid 21 and name ca) (resid 21 and name c) 1.0 -60.0 40.0 2
!! V22
assign (resid 21 and name c) (resid 22 and name n)
       (resid 22 and name ca) (resid 22 and name c) 1.0 -160.0 20.0 2
!! W23
assign (resid 22 and name c) (resid 23 and name n)
       (resid 23 and name ca) (resid 23 and name c) 1.0 -90.0 20.0 2
!! R24
assign (resid 23 and name c) (resid 24 and name n)
       (resid 24 and name ca) (resid 24 and name c) 1.0 -100.0 20.0 2
!! R25
assign (resid 24 and name c) (resid 25 and name n)
       (resid 25 and name ca) (resid 25 and name c) 1.0 -140.0 20.0 2
!! N26
assign (resid 25 and name c) (resid 26 and name n)
       (resid 26 and name ca) (resid 26 and name c) 1.0 -140.0 20.0 2
!! P27
assign (resid 26 and name c) (resid 27 and name n)
       (resid 27 and name ca) (resid 27 and name c) 1.0 -50.0 20.0 2
!! E28
assign (resid 27 and name c) (resid 28 and name n)
       (resid 28 and name ca) (resid 28 and name c) 1.0 -100.0 20.0 2
!! G29
!! Q30
assign (resid 29 and name c) (resid 30 and name n)
       (resid 30 and name ca) (resid 30 and name c) 1.0 -90.0 20.0 2
!! P31
assign (resid 30 and name c) (resid 31 and name n)
       (resid 31 and name ca) (resid 31 and name c) 1.0 -80.0 20.0 2
!! L32
assign (resid 31 and name c) (resid 32 and name n)
       (resid 32 and name ca) (resid 32 and name c) 1.0 -130.0 20.0 2
!! C33
assign (resid 32 and name c) (resid 33 and name n)
       (resid 33 and name ca) (resid 33 and name c) 1.0 -70.0 20.0 2
!! N34
assign (resid 33 and name c) (resid 34 and name n)
       (resid 34 and name ca) (resid 34 and name c) 1.0 -60.0 20.0 2
!! A35
assign (resid 34 and name c) (resid 35 and name n)
       (resid 35 and name ca) (resid 35 and name c) 1.0 -60.0 20.0 2
!! C36
assign (resid 35 and name c) (resid 36 and name n)
       (resid 36 and name ca) (resid 36 and name c) 1.0 -60.0 20.0 2
!! G37
assign (resid 36 and name c) (resid 37 and name n)
       (resid 37 and name ca) (resid 37 and name c) 1.0 -60.0 20.0 2
!! L38
assign (resid 37 and name c) (resid 38 and name n)
       (resid 38 and name ca) (resid 38 and name c) 1.0 -60.0 20.0 2
!! F39
assign (resid 38 and name c) (resid 39 and name n)
       (resid 39 and name ca) (resid 39 and name c) 1.0 -60.0 20.0 2
!! L40
assign (resid 39 and name c) (resid 40 and name n)
       (resid 40 and name ca) (resid 40 and name c) 1.0 -60.0 20.0 2
!! K41
assign (resid 40 and name c) (resid 41 and name n)
       (resid 41 and name ca) (resid 41 and name c) 1.0 -60.0 20.0 2
!! L42
assign (resid 41 and name c) (resid 42 and name n)
      (resid 42 and name ca) (resid 42  and name c) 1.0 -60.0 20.0 2
!! H43
assign (resid 42 and name c) (resid 43 and name n)
       (resid 43 and name ca) (resid 43  and name c) 1.0 -90.0 20.0 2
! G44
assign (resid 43 and name c) (resid 44 and name n)
       (resid 44 and name ca) (resid 44 and name c) 1.0 70.0 20.0 2
!! V45
assign (resid 44 and name c) (resid 45 and name n)
       (resid 45 and name ca) (resid 45 and name c) 1.0 -140.0 20.0 2
!! V46
assign (resid 45 and name c) (resid 46 and name n)
       (resid 46 and name ca) (resid 46 and name c) 1.0 -70.0 20.0 2
!! R47
assign (resid 46 and name c) (resid 47 and name n)
       (resid 47 and name ca) (resid 47 and name c) 1.0 -140.0 20.0 2
!! P48
assign (resid 47 and name c) (resid 48 and name n)
       (resid 48 and name ca) (resid 48 and name c) 1.0 -60.0 40.0 2
!! L49
assign (resid 48 and name c) (resid 49 and name n)
       (resid 49 and name ca) (resid 49 and name c) 1.0 -60.0 20.0 2
!! S50
assign (resid 49 and name c) (resid 50 and name n)
       (resid 50 and name ca) (resid 50 and name c) 1.0 -60.0 20.0 2
!! L51
assign (resid 50 and name c) (resid 51 and name n)
       (resid 51 and name ca) (resid 51 and name c) 1.0 -70.0 20.0 2
!! K52
assign (resid 51 and name c) (resid 52 and name n)
       (resid 52 and name ca) (resid 52 and name c) 1.0 -50.0 20.0 2
!! T53
assign (resid 52 and name c) (resid 53 and name n)
       (resid 53 and name ca) (resid 53 and name c) 1.0 -140.0 20.0 2
!! D54
assign (resid 53 and name c) (resid 54 and name n)
       (resid 54 and name ca) (resid 54 and name c) 1.0 -90.0 20.0 2
!! V55
assign (resid 54 and name c) (resid 55 and name n)
       (resid 55 and name ca) (resid 55 and name c) 1.0 -120.0 20.0 2
!! I56
assign (resid 55 and name c) (resid 56 and name n)
       (resid 56 and name ca) (resid 56 and name c) 1.0 -120.0 20.0 2
!! K57
assign (resid 56 and name c) (resid 57 and name n)
       (resid 57 and name ca) (resid 57 and name c) 1.0 -80.0 20.0 2
!! K58
assign (resid 57 and name c) (resid 58 and name n)
       (resid 58 and name ca) (resid 58 and name c) 1.0 -85.0 20.0 2
!! R59
assign (resid 58 and name c) (resid 59 and name n)
       (resid 59 and name ca) (resid 59 and name c) 1.0 -100.0 20.0 2
!! N60
assign (resid 59 and name c) (resid 60 and name n)
       (resid 60 and name ca) (resid 60 and name c) 1.0 -75.0 40.0 2
!! R61
assign (resid 60 and name c) (resid 61 and name n)
       (resid 61 and name ca) (resid 61 and name c) 1.0 -150.0 40.0 2
!! N62
assign (resid 61 and name c) (resid 62 and name n)
       (resid 62 and name ca) (resid 62 and name c) 1.0 -90.0 88.0 2
!! S63
assign (resid 62 and name c) (resid 63 and name n)
       (resid 63 and name ca) (resid 63 and name c) 1.0 -90.0 88.0 2
!! T10
assign (resid 10 and name n)   (resid 10 and name ca)
      (resid 10 and name cb)  (resid 10 and name og1) 1.0 -60.0 20.0 2
!! T11
assign (resid 11 and name n)   (resid 11 and name ca)
       (resid 11 and name cb)  (resid 11 and name og1) 1.0 -60.0 20.0 2
!! T13
assign (resid 13 and name n)   (resid 13 and name ca)
       (resid 13 and name cb)  (resid 13 and name og1) 1.0 60.0 20.0 2
!! N14
assign (resid 14 and name n)   (resid 14 and name ca)
       (resid 14 and name cb)  (resid 14 and name cg) 1.0 -60.0 20.0 2
!! T17
assign (resid 17 and name n)   (resid 17 and name ca)
       (resid 17 and name cb)  (resid 17 and name og1) 1.0 0.0 90.0 2
!! T19
assign (resid 19 and name n)   (resid 19 and name ca)
       (resid 19 and name cb)  (resid 19 and name og1) 1.0 -60.0 20.0 2
!! T20
assign (resid 20 and name n)   (resid 20 and name ca)
       (resid 20 and name cb)  (resid 20 and name og1) 1.0 180.0 20.0 2
!! V22
assign (resid 22 and name n)   (resid 22 and name ca)
       (resid 22 and name cb)  (resid 22 and name cg1) 1.0 60.0 20.0 2
!! R24 
assign (resid 24 and name n)   (resid 24 and name ca)
       (resid 24 and name cb)  (resid 24 and name cg) 1.0 -60.0 20.0 2
!! R25
assign (resid 25 and name n)   (resid 25 and name ca)
       (resid 25 and name cb)  (resid 25 and name cg) 1.0 0.0 90.0 2
!! N26 
assign (resid 26 and name n)   (resid 26 and name ca)
       (resid 26 and name cb)  (resid 26 and name cg) 1.0 180.0 20.0 2
!! E28
assign (resid 28 and name n)   (resid 28 and name ca)
       (resid 28 and name cb)  (resid 28 and name cg) 1.0 0.0 90.0 2
!! Q30
assign (resid 30 and name n)   (resid 30 and name ca)
       (resid 30 and name cb)  (resid 30 and name cg) 1.0 0.0 90.0 2
!! L32
assign (resid 32 and name n)   (resid 32 and name ca)
       (resid 32 and name cb)  (resid 32 and name cg) 1.0 -60.0 20.0 2
!! N34
assign (resid 34 and name n)   (resid 34 and name ca)
       (resid 34 and name cb)  (resid 34 and name cg) 1.0 0.0 90.0 2
!! L38
assign (resid 38 and name n)   (resid 38 and name ca)
       (resid 38 and name cb)  (resid 38 and name cg) 1.0 -60.0 20.0 2
!! L40
assign (resid 40 and name n)   (resid 40 and name ca)
       (resid 40 and name cb)  (resid 40 and name cg) 1.0 180.0 20.0 2
!! K41
assign (resid 41 and name n)   (resid 41 and name ca)
       (resid 41 and name cb)  (resid 41 and name cg) 1.0 180.0 20.0 2
!! F39
assign (resid 39 and name n)   (resid 39 and name ca)
       (resid 39 and name cb)  (resid 39 and name cg) 1.0 180.0 20.0 2
!! L42
assign (resid 42 and name n)   (resid 42 and name ca)
       (resid 42 and name cb)  (resid 42 and name cg) 1.0 -60.0 20.0 2
!! H43
assign (resid 43 and name n)   (resid 43 and name ca)
       (resid 43 and name cb)  (resid 43 and name cg) 1.0 -60.0 20.0 2
!! V45
assign (resid 45 and name n)   (resid 45 and name ca)
       (resid 45 and name cb)  (resid 45 and name cg1) 1.0 -60.0 20.0 2
!! V46
assign (resid 46 and name n)   (resid 46 and name ca)
       (resid 46 and name cb)  (resid 46 and name cg1) 1.0 -60.0 20.0 2
!! R47
assign (resid 47 and name n)   (resid 47 and name ca) 
       (resid 47 and name cb)  (resid 47 and name cg) 1.0 180.0 20.0 2
!! L49
assign (resid 49 and name n)   (resid 49 and name ca)
       (resid 49 and name cb)  (resid 49 and name cg) 1.0 -60.0 20.0 2
!! L51
assign (resid 51 and name n)   (resid 51 and name ca)
       (resid 51 and name cb)  (resid 51 and name cg) 1.0 -60.0 20.0 2
!!K52
assign (resid 52 and name n)   (resid 52 and name ca) 
       (resid 52 and name cb)  (resid 52 and name cg) 1.0 180.0 20.0 2
!! T53
assign (resid 53 and name n)   (resid 53 and name ca)
       (resid 53 and name cb)  (resid 53 and name og1) 1.0 180.0 20.0 2
!! D54
assign (resid 54 and name n)   (resid 54 and name ca)
       (resid 54 and name cb)  (resid 54 and name cg) 1.0 -60.0 20.0 2
!! I56
assign (resid 56 and name n)   (resid 56 and name ca)
       (resid 56 and name cb)  (resid 56 and name cg1) 1.0 -60.0 20.0 2
!!K57
assign (resid 57 and name n)   (resid 57 and name ca) 
       (resid 57 and name cb)  (resid 57 and name cg) 1.0 180.0 20.0 2
!!K58
assign (resid 58 and name n)   (resid 58 and name ca) 
       (resid 58 and name cb)  (resid 58 and name cg) 1.0 -60.0 20.0 2
!!R59
assign (resid 59 and name n)   (resid 59 and name ca) 
       (resid 59 and name cb)  (resid 59 and name cg) 1.0 -60.0 20.0 2
!!N60
assign (resid 60 and name n)   (resid 60 and name ca) 
       (resid 60 and name cb)  (resid 60 and name cg) 1.0 0.0 90.0 2
!!R61
assign (resid 61 and name n)   (resid 61 and name ca) 
       (resid 61 and name cb)  (resid 61 and name cg) 1.0 -60.0 20.0 2
!!C12
assign (resid 12 and name n) (resid 12 and name ca)
       (resid 12 and name cb) (resid 12 and name sg) 1.0 180.0 20.0 2
!!C15
assign (resid 15 and name n) (resid 15 and name ca)
       (resid 15 and name cb) (resid 15 and name sg) 1.0 60.0 20.0 2
!!C33
assign (resid 33 and name n) (resid 33 and name ca)
       (resid 33 and name cb) (resid 33 and name sg) 1.0 60.0 20.0 2
!!C36
assign (resid 36 and name n) (resid 36 and name ca)
       (resid 36 and name cb) (resid 36 and name sg) 1.0 -60.0 20.0 2

!! Chi 2 angle restraints
!! F16
assign (resid 16 and name ca) (resid 16 and name cb)
       (resid 16 and name cg) (resid 16 and name cd1) 1.0 90.0 20.0 2
!! R24 
assign (resid 24 and name ca) (resid 24 and name cb)
       (resid 24 and name cg) (resid 24 and name cd) 1.0 -60.0 30.0 2
!! L32
assign (resid 32 and name ca) (resid 32 and name cb)
       (resid 32 and name cg) (resid 32 and name cd1) 1.0 180.0 20.0 2
!! L38
assign (resid 38 and name ca) (resid 38 and name cb)
       (resid 38 and name cg) (resid 38 and name cd1) 1.0 180.0 20.0 2
!! F39
assign (resid 39 and name ca) (resid 39 and name cb)
       (resid 39 and name cg) (resid 39 and name cd1) 1.0 90.0 20.0 2
!! L40
assign (resid 40 and name ca) (resid 40 and name cb)
       (resid 40 and name cg) (resid 40 and name cd1) 1.0 60.0 20.0 2
!! L42
assign (resid 42 and name ca) (resid 42 and name cb)
       (resid 42 and name cg) (resid 42 and name cd1) 1.0 180.0 20.0 2
!! R47 
assign (resid 47 and name ca) (resid 47 and name cb) 
       (resid 47 and name cg) (resid 47 and name cd) 1.0 120.0 90.0 2
!! H43
assign (resid 43 and name ca) (resid 43 and name cb)
       (resid 43 and name cg) (resid 43 and name nd1) 1.0 90.0 20.0 2
!! L49
assign (resid 49 and name ca) (resid 49 and name cb)
       (resid 49 and name cg) (resid 49 and name cd1) 1.0 180.0 20.0 2
!! L51
assign (resid 51 and name ca) (resid 51 and name cb)
       (resid 51 and name cg) (resid 51 and name cd1) 1.0 180.0 20.0 2
!! I56
assign (resid 56 and name ca) (resid 56 and name cb)
       (resid 56 and name cg1) (resid 56 and name cd1) 1.0 180.0 20.0 2
!! R59 
assign (resid 59 and name ca) (resid 59 and name cb) 
       (resid 59 and name cg) (resid 59 and name cd) 1.0 -120.0 90.0 2
!! R61 
assign (resid 61 and name ca) (resid 61 and name cb) 
       (resid 61 and name cg) (resid 61 and name cd) 1.0 -120.0 90.0 2

!! Chi 3 angle restraints

!!R24
assign (resid 24 and name cb) (resid 24 and name cg)
       (resid 24 and name cd) (resid 24 and name ne) 1.0  180.0 30.0 2


(2)  Within the DNA


!dihedral restraints on epsilon, zeta, alpha and beta.
!STRAND 1
assign  (resid  101 and name  c4') (resid  101 and name  c3')
        (resid  101 and name  o3') (resid  102 and name   p ) 1.0 180.0 50.0 2
assign  (resid  101 and name  c3') (resid  101 and name  o3')
        (resid  102 and name   p ) (resid  102 and name  o5') 1.0 -85.0 50.0 2
assign  (resid  101 and name  o3') (resid  102 and name   p )
        (resid  102 and name  o5') (resid  102 and name  c5') 1.0 -70.0  50.0 2
assign  (resid  102 and name   p ) (resid  102 and name  o5')
        (resid  102 and name  c5') (resid  102 and name  c4') 1.0 180.0 50.0 2

assign  (resid  102 and name  c4') (resid  102 and name  c3')
        (resid  102 and name  o3') (resid  103 and name   p ) 1.0 180.0 50.0 2
assign  (resid  102 and name  c3') (resid  102 and name  o3')
        (resid  103 and name   p ) (resid  103 and name  o5') 1.0 -85.0 50.0 2
assign  (resid  102 and name  o3') (resid  103 and name   p )
        (resid  103 and name  o5') (resid  103 and name  c5') 1.0 -70.0  50.0 2
assign  (resid  103 and name   p ) (resid  103 and name  o5')
        (resid  103 and name  c5') (resid  103 and name  c4') 1.0 180.0 50.0 2

assign  (resid  103 and name  c4') (resid  103 and name  c3')
        (resid  103 and name  o3') (resid  104 and name   p ) 1.0 180.0 50.0 2
assign  (resid  103 and name  c3') (resid  103 and name  o3')
        (resid  104 and name   p ) (resid  104 and name  o5') 1.0 -85.0 50.0 2
assign  (resid  103 and name  o3') (resid  104 and name   p )
        (resid  104 and name  o5') (resid  104 and name  c5') 1.0 -70.0  50.0 2
assign  (resid  104 and name   p ) (resid  104 and name  o5')
        (resid  104 and name  c5') (resid  104 and name  c4') 1.0 180.0 50.0 2

assign  (resid  104 and name  c4') (resid  104 and name  c3')
        (resid  104 and name  o3') (resid  105 and name   p ) 1.0 180.0 50.0 2
assign  (resid  104 and name  c3') (resid  104 and name  o3')
        (resid  105 and name   p ) (resid  105 and name  o5') 1.0 -85.0 50.0 2
assign  (resid  104 and name  o3') (resid  105 and name   p )
        (resid  105 and name  o5') (resid  105 and name  c5') 1.0 -70.0  50.0 2
assign  (resid  105 and name   p ) (resid  105 and name  o5')
        (resid  105 and name  c5') (resid  105 and name  c4') 1.0 180.0 50.0 2

assign  (resid  105 and name  c4') (resid  105 and name  c3')
        (resid  105 and name  o3') (resid  106 and name   p ) 1.0 180.0 50.0 2
assign  (resid  105 and name  c3') (resid  105 and name  o3')
        (resid  106 and name   p ) (resid  106 and name  o5') 1.0 -85.0 50.0 2
assign  (resid  105 and name  o3') (resid  106 and name   p )
        (resid  106 and name  o5') (resid  106 and name  c5') 1.0 -70.0  50.0 2
assign  (resid  106 and name   p ) (resid  106 and name  o5')
        (resid  106 and name  c5') (resid  106 and name  c4') 1.0 180.0 50.0 2

assign  (resid  106 and name  c4') (resid  106 and name  c3')
        (resid  106 and name  o3') (resid  107 and name   p ) 1.0 180.0 50.0 2
assign  (resid  106 and name  c3') (resid  106 and name  o3')
        (resid  107 and name   p ) (resid  107 and name  o5') 1.0 -85.0 50.0 2
assign  (resid  106 and name  o3') (resid  107 and name   p )
        (resid  107 and name  o5') (resid  107 and name  c5') 1.0 -70.0  50.0 2
assign  (resid  107 and name   p ) (resid  107 and name  o5')
        (resid  107 and name  c5') (resid  107 and name  c4') 1.0 180.0 50.0 2


assign  (resid  107 and name  c4') (resid  107 and name  c3')
        (resid  107 and name  o3') (resid  108 and name   p ) 1.0 180.0 50.0 2
assign  (resid  107 and name  c3') (resid  107 and name  o3')
        (resid  108 and name   p ) (resid  108 and name  o5') 1.0 -85.0 50.0 2
assign  (resid  107 and name  o3') (resid  108 and name   p )
        (resid  108 and name  o5') (resid  108 and name  c5') 1.0 -70.0  50.0 2
assign  (resid  108 and name   p ) (resid  108 and name  o5')
        (resid  108 and name  c5') (resid  108 and name  c4') 1.0 180.0 50.0 2

assign  (resid  108 and name  c4') (resid  108 and name  c3')
        (resid  108 and name  o3') (resid  109 and name   p ) 1.0 180.0 50.0 2
assign  (resid  108 and name  c3') (resid  108 and name  o3')
        (resid  109 and name   p ) (resid  109 and name  o5') 1.0 -85.0 50.0 2
assign  (resid  108 and name  o3') (resid  109 and name   p )
        (resid  109 and name  o5') (resid  109 and name  c5') 1.0 -70.0  50.0 2
assign  (resid  109 and name   p ) (resid  109 and name  o5')
        (resid  109 and name  c5') (resid  109 and name  c4') 1.0 180.0 50.0 2

assign  (resid 109 and name  c4') (resid 109 and name  c3')
        (resid 109 and name  o3') (resid 110 and name   p ) 1.0 180.0 50.0 2
assign  (resid 109 and name  c3') (resid 109 and name  o3')
        (resid 110 and name   p ) (resid 110 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 109 and name  o3') (resid 110 and name   p )
        (resid 110 and name  o5') (resid 110 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 110 and name   p ) (resid 110 and name  o5')
        (resid 110 and name  c5') (resid 110 and name  c4') 1.0 180.0 50.0 2

assign  (resid 110 and name  c4') (resid 110 and name  c3')
        (resid 110 and name  o3') (resid 111 and name   p ) 1.0 180.0 50.0 2
assign  (resid 110 and name  c3') (resid 110 and name  o3')
        (resid 111 and name   p ) (resid 111 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 110 and name o3')  (resid 111 and name   p )
        (resid 111 and name  o5') (resid 111 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 111 and name   p ) (resid 111 and name  o5')
        (resid 111 and name  c5') (resid 111 and name  c4') 1.0 180.0 50.0 2

assign  (resid 111 and name  c4') (resid 111 and name  c3')
        (resid 111 and name  o3') (resid 112 and name   p ) 1.0 180.0 50.0 2
assign  (resid 111 and name  c3') (resid 111 and name  o3')
        (resid 112 and name   p ) (resid 112 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 111 and name  o3') (resid 112 and name   p )
        (resid 112 and name  o5') (resid 112 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 112 and name   p ) (resid 112 and name  o5')
        (resid 112 and name  c5') (resid 112 and name  c4') 1.0 180.0 50.0 2

assign  (resid 112 and name  c4') (resid 112 and name  c3')
        (resid 112 and name  o3') (resid 113 and name   p ) 1.0 180.0 50.0 2
assign  (resid 112 and name  c3') (resid 112 and name  o3')
        (resid 113 and name   p ) (resid 113 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 112 and name  o3') (resid 113 and name   p )
        (resid 113 and name  o5') (resid 113 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 113 and name   p ) (resid 113 and name  o5')
        (resid 113 and name  c5') (resid 113 and name  c4') 1.0 180.0 50.0 2


!Strand 2

assign  (resid 114 and name  c4') (resid 114 and name  c3')
        (resid 114 and name  o3') (resid 115 and name   p ) 1.0 180.0 50.0 2
assign  (resid 114 and name  c3') (resid 114 and name  o3')
        (resid 115 and name   p ) (resid 115 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 114 and name  o3') (resid 115 and name   p )
        (resid 115 and name  o5') (resid 115 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 115 and name   p ) (resid 115 and name  o5')
        (resid 115 and name  c5') (resid 115 and name  c4') 1.0 180.0 50.0 2

assign  (resid 115 and name  c4') (resid 115 and name  c3')
        (resid 115 and name  o3') (resid 116 and name   p ) 1.0 180.0 50.0 2
assign  (resid 115 and name  c3') (resid 115 and name  o3')
        (resid 116 and name   p ) (resid 116 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 115 and name  o3') (resid 116 and name   p )
        (resid 116 and name  o5') (resid 116 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 116 and name   p ) (resid 116 and name  o5')
        (resid 116 and name  c5') (resid 116 and name  c4') 1.0 180.0 50.0 2

assign  (resid 117 and name  c4') (resid 117 and name  c3')
        (resid 117 and name  o3') (resid 118 and name   p ) 1.0 180.0 50.0 2
assign  (resid 117 and name  c3') (resid 117 and name  o3')
        (resid 118 and name   p ) (resid 118 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 117 and name  o3') (resid 118 and name   p )
        (resid 118 and name  o5') (resid 118 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 118 and name   p ) (resid 118 and name  o5')
        (resid 118 and name  c5') (resid 118 and name  c4') 1.0 180.0 50.0 2

assign  (resid 118 and name  c4') (resid 118 and name  c3')
        (resid 118 and name  o3') (resid 119 and name   p ) 1.0 180.0 50.0 2
assign  (resid 118 and name  c3') (resid 118 and name  o3')
        (resid 119 and name   p ) (resid 119 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 118 and name  o3') (resid 119 and name   p )
        (resid 119 and name  o5') (resid 119 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 119 and name   p ) (resid 119 and name  o5')
        (resid 119 and name  c5') (resid 119 and name  c4') 1.0 180.0 50.0 2

assign  (resid 119 and name  c4') (resid 119 and name  c3')
        (resid 119 and name  o3') (resid 120 and name   p ) 1.0 180.0 50.0 2
assign  (resid 119 and name  c3') (resid 119 and name  o3')
        (resid 120 and name   p ) (resid 120 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 119 and name  o3') (resid 120 and name   p )
        (resid 120 and name  o5') (resid 120 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 120 and name   p ) (resid 120 and name  o5')
        (resid 120 and name  c5') (resid 120 and name  c4') 1.0 180.0 50.0 2

assign  (resid 120 and name  c4') (resid 120 and name  c3')
        (resid 120 and name  o3') (resid 121 and name   p ) 1.0 180.0 50.0 2
assign  (resid 120 and name  c3') (resid 120 and name  o3')
        (resid 121 and name   p ) (resid 121 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 120 and name  o3') (resid 121 and name   p )
        (resid 121 and name  o5') (resid 121 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 121 and name   p ) (resid 121 and name  o5')
        (resid 121 and name  c5') (resid 121 and name  c4') 1.0 180.0 50.0 2

assign  (resid 121 and name  c4') (resid 121 and name  c3')
        (resid 121 and name  o3') (resid 122 and name   p ) 1.0 180.0 50.0 2
assign  (resid 121 and name  c3') (resid 121 and name  o3')
        (resid 122 and name   p ) (resid 122 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 121 and name  o3') (resid 122 and name   p )
        (resid 122 and name  o5') (resid 122 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 122 and name   p ) (resid 122 and name  o5')
        (resid 122 and name  c5') (resid 122 and name  c4') 1.0 180.0 50.0 2

assign  (resid 122 and name  c4') (resid 122 and name  c3')
        (resid 122 and name  o3') (resid 123 and name   p ) 1.0 180.0 50.0 2
assign  (resid 122 and name  c3') (resid 122 and name  o3')
        (resid 123 and name   p ) (resid 123 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 122 and name  o3') (resid 123 and name   p )
        (resid 123 and name  o5') (resid 123 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 123 and name   p ) (resid 123 and name  o5')
        (resid 123 and name  c5') (resid 123 and name  c4') 1.0 180.0 50.0 2

assign  (resid 123 and name  c4') (resid 123 and name  c3')
        (resid 123 and name  o3') (resid 124 and name   p ) 1.0 180.0 50.0 2
assign  (resid 123 and name  c3') (resid 123 and name  o3')
        (resid 124 and name   p ) (resid 124 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 123 and name  o3') (resid 124 and name   p )
        (resid 124 and name  o5') (resid 124 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 124 and name   p ) (resid 124 and name  o5')
        (resid 124 and name  c5') (resid 124 and name  c4') 1.0 180.0 50.0 2

assign  (resid 124 and name  c4') (resid 124 and name  c3')
        (resid 124 and name  o3') (resid 125 and name   p ) 1.0 180.0 50.0 2
assign  (resid 124 and name  c3') (resid 124 and name  o3')
        (resid 125 and name   p ) (resid 125 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 124 and name  o3') (resid 125 and name   p )
        (resid 125 and name  o5') (resid 125 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 125 and name   p ) (resid 125 and name  o5')
        (resid 125 and name  c5') (resid 125 and name  c4') 1.0 180.0 50.0 2

assign  (resid 125 and name  c4') (resid 125 and name  c3')
        (resid 125 and name  o3') (resid 126 and name   p ) 1.0 180.0 50.0 2
assign  (resid 125 and name  c3') (resid 125 and name  o3')
        (resid 126 and name   p ) (resid 126 and name  o5') 1.0 -85.0 50.0 2
assign  (resid 125 and name  o3') (resid 126 and name   p )
        (resid 126 and name  o5') (resid 126 and name  c5') 1.0 -70.0  50.0 2
assign  (resid 126 and name   p ) (resid 126 and name  o5')
        (resid 126 and name  c5') (resid 126 and name  c4') 1.0 180.0 50.0 2


!constraints on gamma: 60 +/-35
assign (resid 101 and name o5') (resid 101 and name c5')
       (resid 101 and name c4') (resid 101 and name c3')   1.0 60.0 35.0 4
assign (resid 102 and name o5') (resid 102 and name c5')
       (resid 102 and name c4') (resid 102 and name c3')   1.0 60.0 35.0 4
assign (resid 103 and name o5') (resid 103 and name c5')
       (resid 103 and name c4') (resid 103 and name c3')   1.0 60.0 35.0 4
assign (resid 104 and name o5') (resid 104 and name c5')
       (resid 104 and name c4') (resid 104 and name c3')   1.0 60.0 35.0 4
assign (resid 105 and name o5') (resid 105 and name c5')
       (resid 105 and name c4') (resid 105 and name c3')   1.0 60.0 35.0 4
assign (resid 106 and name o5') (resid 106 and name c5')
       (resid 106 and name c4') (resid 106 and name c3')   1.0 60.0 35.0 4
assign (resid 107 and name o5') (resid 107 and name c5')
       (resid 107 and name c4') (resid 107 and name c3')   1.0 60.0 35.0 4
assign (resid 108 and name o5') (resid 108 and name c5')
       (resid 108 and name c4') (resid 108 and name c3')   1.0 60.0 35.0 4
assign (resid 109 and name o5') (resid 109 and name c5')
       (resid 109 and name c4') (resid 109 and name c3')   1.0 60.0 35.0 4
assign (resid 110 and name o5') (resid 110 and name c5')
       (resid 110 and name c4') (resid 110 and name c3')   1.0 60.0 35.0 4
assign (resid 111 and name o5') (resid 111 and name c5')
       (resid 111 and name c4') (resid 111 and name c3')   1.0 60.0 35.0 4
assign (resid 112 and name o5') (resid 112 and name c5')
       (resid 112 and name c4') (resid 112 and name c3')   1.0 60.0 35.0 4
assign (resid 113 and name o5') (resid 113 and name c5')
       (resid 113 and name c4') (resid 113 and name c3')   1.0 60.0 35.0 4
assign (resid 114 and name o5') (resid 114 and name c5')
       (resid 114 and name c4') (resid 114 and name c3')   1.0 60.0 35.0 4
assign (resid 115 and name o5') (resid 115 and name c5')
       (resid 115 and name c4') (resid 115 and name c3')   1.0 60.0 35.0 4
assign (resid 116 and name o5') (resid 116 and name c5')
       (resid 116 and name c4') (resid 116 and name c3')   1.0 60.0 35.0 4
assign (resid 117 and name o5') (resid 117 and name c5')
       (resid 117 and name c4') (resid 117 and name c3')   1.0 60.0 35.0 4
assign (resid 118 and name o5') (resid 118 and name c5')
       (resid 118 and name c4') (resid 118 and name c3')   1.0 60.0 35.0 4
assign (resid 119 and name o5') (resid 119 and name c5')
       (resid 119 and name c4') (resid 119 and name c3')   1.0 60.0 35.0 4
assign (resid 120 and name o5') (resid 120 and name c5')
       (resid 120 and name c4') (resid 120 and name c3')   1.0 60.0 35.0 4
assign (resid 121 and name o5') (resid 121 and name c5')
       (resid 121 and name c4') (resid 121 and name c3')   1.0 60.0 35.0 4
assign (resid 122 and name o5') (resid 122 and name c5')
       (resid 122 and name c4') (resid 122 and name c3')   1.0 60.0 35.0 4
assign (resid 123 and name o5') (resid 123 and name c5')
       (resid 123 and name c4') (resid 123 and name c3')   1.0 60.0 35.0 4
assign (resid 124 and name o5') (resid 124 and name c5')
       (resid 124 and name c4') (resid 124 and name c3')   1.0 60.0 35.0 4
assign (resid 125 and name o5') (resid 125 and name c5')
       (resid 125 and name c4') (resid 125 and name c3')   1.0 60.0 35.0 4
assign (resid 126 and name o5') (resid 126 and name c5')
       (resid 126 and name c4') (resid 126 and name c3')   1.0 60.0 35.0 4


!delta
 
!dihedral restraints on delta 145 +/- 15
 
assign (resid 101 and name c5') (resid 101 and name c4')
       (resid 101 and name c3') (resid 101 and name o3')   1.0  145.0 30.0 2
assign (resid 102 and name c5') (resid 102 and name c4')
       (resid 102 and name c3') (resid 102 and name o3')   1.0  145.0 30.0 2
assign (resid 103 and name c5') (resid 103 and name c4')
       (resid 103 and name c3') (resid 103 and name o3')   1.0  145.0 30.0 2
assign (resid 104 and name c5') (resid 104 and name c4')
       (resid 104 and name c3') (resid 104 and name o3')   1.0  145.0 30.0 2
assign (resid 105 and name c5') (resid 105 and name c4')
       (resid 105 and name c3') (resid 105 and name o3')    1.0 145.0 30.0 2
assign (resid 106 and name c5') (resid 106 and name c4')
       (resid 106 and name c3') (resid 106 and name o3')    1.0 145.0 30.0 2
assign (resid 107 and name c5') (resid 107 and name c4')
       (resid 107 and name c3') (resid 107 and name o3')    1.0 145.0 30.0 2
assign (resid 108 and name c5') (resid 108 and name c4')
       (resid 108 and name c3') (resid 108 and name o3')    1.0  145.0 30.0 2
assign (resid 109 and name c5') (resid 109 and name c4')
       (resid 109 and name c3') (resid 109 and name o3')    1.0  145.0 30.0 2
assign (resid 110 and name c5') (resid 110 and name c4')
       (resid 110 and name c3') (resid 110 and name o3')    1.0  145.0 30.0 2
assign (resid 111 and name c5') (resid 111 and name c4')
       (resid 111 and name c3') (resid 111 and name o3')    1.0  145.0 30.0 2
assign (resid 112 and name c5') (resid 112 and name c4')
       (resid 112 and name c3') (resid 112 and name o3')    1.0  145.0 30.0 2
assign (resid 113 and name c5') (resid 113 and name c4')
       (resid 113 and name c3') (resid 113 and name o3')    1.0  145.0 30.0 2
assign (resid 114 and name c5') (resid 114 and name c4')
       (resid 114 and name c3') (resid 114 and name o3')    1.0  145.0 30.0 2
assign (resid 115 and name c5') (resid 115 and name c4')
       (resid 115 and name c3') (resid 115 and name o3')    1.0 145.0 30.0 2
assign (resid 116 and name c5') (resid 116 and name c4')
       (resid 116 and name c3') (resid 116 and name o3')    1.0 145.0 30.0 2
assign (resid 117 and name c5') (resid 117 and name c4')
       (resid 117 and name c3') (resid 117 and name o3')    1.0 145.0 30.0 2
assign (resid 118 and name c5') (resid 118 and name c4')
       (resid 118 and name c3') (resid 118 and name o3')    1.0 145.0 30.0 2
assign (resid 119 and name c5') (resid 119 and name c4')
       (resid 119 and name c3') (resid 119 and name o3')    1.0 145.0 30.0 2
assign (resid 120 and name c5') (resid 120 and name c4')
       (resid 120 and name c3') (resid 120 and name o3')    1.0 145.0 30.0 2
assign (resid 121 and name c5') (resid 121 and name c4')
       (resid 121 and name c3') (resid 121 and name o3')    1.0 145.0 30.0 2
assign (resid 122 and name c5') (resid 122 and name c4')
       (resid 122 and name c3') (resid 122 and name o3')    1.0 145.0 30.0 2
assign (resid 123 and name c5') (resid 123 and name c4')
       (resid 123 and name c3') (resid 123 and name o3')    1.0 145.0 30.0 2
assign (resid 124 and name c5') (resid 124 and name c4')
       (resid 124 and name c3') (resid 124 and name o3')    1.0 145.0 30.0 2
assign (resid 125 and name c5') (resid 125 and name c4')
       (resid 125 and name c3') (resid 125 and name o3')    1.0 145.0 30.0 2
assign (resid 126 and name c5') (resid 126 and name c4')
       (resid 126 and name c3') (resid 126 and name o3')    1.0 145.0 30.0 2

!chi angles
!purines
assign (resid 102 and name o4') (resid 102 and name c1')
       (resid 102 and name n9 ) (resid 102 and name c4 )  1.0 -125.0 60.0 2
assign (resid 103 and name o4') (resid 103 and name c1')
       (resid 103 and name n9)  (resid 103 and name c4 )  1.0 -125.0 60.0 2
assign (resid 105 and name o4') (resid 105 and name c1')
       (resid 105 and name n9)  (resid 105 and name c4 )  1.0 -125.0 60.0 2
assign (resid 106 and name o4') (resid 106 and name c1')
       (resid 106 and name n9)  (resid 106 and name c4 )  1.0 -125.0 60.0 2
assign (resid 108 and name o4') (resid 108 and name c1')
       (resid 108 and name n9)  (resid 108 and name c4 )  1.0 -125.0 60.0 2
assign (resid 109 and name o4') (resid 109 and name c1')
       (resid 109 and name n9)  (resid 109 and name c4 )  1.0 -125.0 60.0 2
assign (resid 110 and name o4') (resid 110 and name c1')
       (resid 110 and name n9)  (resid 110 and name c4 )  1.0 -125.0 60.0 2
assign (resid 111 and name o4') (resid 111 and name c1')
       (resid 111 and name n9)  (resid 111 and name c4 )  1.0 -125.0 60.0 2
assign (resid 112 and name o4') (resid 112 and name c1')
       (resid 112 and name n9)  (resid 112 and name c4 )  1.0 -125.0 60.0 2
assign (resid 114 and name o4') (resid 114 and name c1')
       (resid 114 and name n9)  (resid 114 and name c4 )  1.0 -125.0 60.0 2
assign (resid 120 and name o4') (resid 120 and name c1')
       (resid 120 and name n9)  (resid 120 and name c4 )  1.0 -125.0 60.0 2
assign (resid 123 and name o4') (resid 123 and name c1')
       (resid 123 and name n9)  (resid 123 and name c4 )  1.0 -125.0 60.0 2
assign (resid 126 and name o4') (resid 126 and name c1')
       (resid 126 and name n9)  (resid 126 and name c4 )  1.0 -125.0 60.0 2

!pyrimidines
assign (resid 101 and name o4') (resid 101 and name c1')
       (resid 101 and name n1)  (resid 101 and name c2 )  1.0 -125.0 60.0 2
assign (resid 104 and name o4') (resid 104 and name c1')
       (resid 104 and name n1)  (resid 104 and name c2 )  1.0 -125.0 60.0 2
assign (resid 107 and name o4') (resid 107 and name c1')
       (resid 107 and name n1)  (resid 107 and name c2 )  1.0 -125.0 60.0 2
assign (resid 113 and name o4') (resid 113 and name c1')
       (resid 113 and name n1)  (resid 113 and name c2 )  1.0 -125.0 60.0 2
assign (resid 115 and name o4') (resid 115 and name c1')
       (resid 115 and name n1)  (resid 115 and name c2 )  1.0 -125.0 60.0 2
assign (resid 116 and name o4') (resid 116 and name c1')
       (resid 116 and name n1)  (resid 116 and name c2 )  1.0 -125.0 60.0 2
assign (resid 117 and name o4') (resid 117 and name c1')
       (resid 117 and name n1)  (resid 117 and name c2 )  1.0 -125.0 60.0 2
assign (resid 118 and name o4') (resid 118 and name c1')
       (resid 118 and name n1)  (resid 118 and name c2 )  1.0 -125.0 60.0 2
assign (resid 119 and name o4') (resid 119 and name c1')
       (resid 119 and name n1)  (resid 119 and name c2 )  1.0 -125.0 60.0 2
assign (resid 121 and name o4') (resid 121 and name c1') 
       (resid 121 and name n1)  (resid 121 and name c2 )  1.0 -125.0 60.0 2
assign (resid 122 and name o4') (resid 122 and name c1')
       (resid 122 and name n1)  (resid 122 and name c2 )  1.0 -125.0 60.0 2
assign (resid 124 and name o4') (resid 124 and name c1') 
       (resid 124 and name n1)  (resid 124 and name c2 )  1.0 -125.0 60.0 2
assign (resid 125 and name o4') (resid 125 and name c1') 
       (resid 125 and name n1)  (resid 125 and name c2 )  1.0 -125.0 60.0 2


C.  Three bond JHN-Ha Couplings


!remark phi angle coupling constants

  !!    t11
 assign (resid 10 and name c ) (resid 11 and name n ) 
        (resid 11 and name ca) (resid 11 and name c )     9.8 0.5 
  !!    t13
 assign (resid 12 and name c ) (resid 13 and name n ) 
        (resid 13 and name ca) (resid 13 and name c )     4.9 0.5
  !!    n14
 assign (resid 13 and name c ) (resid 14 and name n ) 
        (resid 14 and name ca) (resid 14 and name c )    10.2 0.5 
  !!    c15
 assign (resid 14 and name c ) (resid 15 and name n ) 
        (resid 15 and name ca) (resid 15 and name c )     9.3 0.5 
  !!    f16
 assign (resid 15 and name c ) (resid 16 and name n ) 
        (resid 16 and name ca) (resid 16 and name c )     7.3 0.5 
  !!    t17
 assign (resid 16 and name c ) (resid 17 and name n ) 
        (resid 17 and name ca) (resid 17 and name c )     4.9 0.5 
  !!    t20
 assign (resid 19 and name c ) (resid 20 and name n )
        (resid 20 and name ca) (resid 20 and name c )     5.4 0.5
  !!    v22
 assign (resid 21 and name c ) (resid 22 and name n ) 
        (resid 22 and name ca) (resid 22 and name c )     5.2 0.5 
  !!    w23
 assign (resid 22 and name c ) (resid 23 and name n )
        (resid 23 and name ca) (resid 23 and name c )     8.0 0.5
  !!    r24
 assign (resid 23 and name c ) (resid 24 and name n )
        (resid 24 and name ca) (resid 24 and name c )     9.2 0.5
  !!    r25
 assign (resid 24 and name c ) (resid 25 and name n )
       (resid 25 and name ca) (resid 25 and name c )      9.0 0.5
  !!    n26
 assign (resid 25 and name c ) (resid 26 and name n ) 
        (resid 26 and name ca) (resid 26 and name c )     8.4 0.5 
  !!    e28
 assign (resid 27 and name c ) (resid 28 and name n )
        (resid 28 and name ca) (resid 28 and name c )     9.2 0.5
  !!    q30
 assign (resid 29 and name c ) (resid 30 and name n )
        (resid 30 and name ca) (resid 30 and name c )     7.3 0.5
  !!    l32
 assign (resid 31 and name c ) (resid 32 and name n )
        (resid 32 and name ca) (resid 32 and name c )     8.7 0.5
  !!    c33
 assign (resid 32 and name c ) (resid 33 and name n )
        (resid 33 and name ca) (resid 33 and name c )     5.2 0.5
  !!    a35
 assign (resid 34 and name c ) (resid 35 and name n )
        (resid 35 and name ca) (resid 35 and name c )     4.0 0.5
  !!    c36
 assign (resid 35 and name c ) (resid 36 and name n )
        (resid 36 and name ca) (resid 36 and name c )     4.1 0.5
  !!    l38
 assign (resid 37 and name c ) (resid 38 and name n ) 
        (resid 38 and name ca) (resid 38 and name c )     4.9 0.5 
  !!    l40
 assign (resid 39 and name c ) (resid 40 and name n )
        (resid 40 and name ca) (resid 40 and name c )     4.3 0.5
  !!    k41
 assign (resid 40 and name c ) (resid 41 and name n ) 
        (resid 41 and name ca) (resid 41 and name c )     4.4 0.5 
  !!    l42
 assign (resid 41 and name c ) (resid 42 and name n ) 
        (resid 42 and name ca) (resid 42 and name c )     5.9 0.5 
  !!    h43
 assign (resid 42 and name c ) (resid 43 and name n ) 
        (resid 43 and name ca) (resid 43 and name c )     9.5 0.5 
  !!    v45
 assign (resid 44 and name c ) (resid 45 and name n ) 
        (resid 45 and name ca) (resid 45 and name c )     8.8 0.5 
  !!    v46
 assign (resid 45 and name c ) (resid 46 and name n ) 
        (resid 46 and name ca) (resid 46 and name c )    2.6 0.5 
  !!    l49
 assign (resid 48 and name c ) (resid 49 and name n ) 
        (resid 49 and name ca) (resid 49 and name c )     3.4 0.5 
  !!    s50
 assign (resid 49 and name c ) (resid 50 and name n ) 
        (resid 50 and name ca) (resid 50 and name c )     4.5 0.5 
  !!    l51
 assign (resid 50 and name c ) (resid 51 and name n ) 
        (resid 51 and name ca) (resid 51 and name c )     7.8 0.5 
  !!    k52
 assign (resid 51 and name c ) (resid 52 and name n ) 
        (resid 52 and name ca) (resid 52 and name c )     3.0 0.5 
  !!    t53
 assign (resid 52 and name c ) (resid 53 and name n ) 
        (resid 53 and name ca) (resid 53 and name c )     9.7 0.5 
  !!    d54
 assign (resid 53 and name c ) (resid 54 and name n )
        (resid 54 and name ca) (resid 54 and name c )    10.4 0.5
  !!    v55
 assign (resid 54 and name c ) (resid 55 and name n )
        (resid 55 and name ca) (resid 55 and name c )     9.3 0.5
  !!    i56
 assign (resid 55 and name c ) (resid 56 and name n ) 
        (resid 56 and name ca) (resid 56 and name c )     8.3 0.5 
  !!    k57
 assign (resid 56 and name c ) (resid 57 and name n ) 
        (resid 57 and name ca) (resid 57 and name c )     7.5 0.5 
  !!    k58
 assign (resid 57 and name c ) (resid 58 and name n )
        (resid 58 and name ca) (resid 58 and name c )     6.8 0.5
  !!    r59
 assign (resid 58 and name c ) (resid 59 and name n ) 
        (resid 59 and name ca) (resid 59 and name c )    10.2 0.5 
  !!    n60
 assign (resid 59 and name c ) (resid 60 and name n ) 
        (resid 60 and name ca) (resid 60 and name c )     7.8 0.5 
  !!    r61
 assign (resid 60 and name c ) (resid 61 and name n )
        (resid 61 and name ca) (resid 61 and name c )     8.5 0.5
  !!    n62
 assign (resid 61 and name c ) (resid 62 and name n )
        (resid 62 and name ca) (resid 62 and name c )     7.6 0.5

  !!    g29
ASSIgn (resid 29 and name ha1)
       (resid 29 and name ca)
       (resid 29 and name n)
       (resid 29 and name hn)
       (resid 29 and name ha2)
       (resid 29 and name ca)
       (resid 29 and name n)
       (resid 29 and name hn)
 5.42 0.5
 7.60 0.5
  !!    g44
ASSIgn (resid 44 and name ha1)  
       (resid 44 and name ca)  
       (resid 44 and name n)  
       (resid 44 and name hn)  
       (resid 44 and name ha2)  
       (resid 44 and name ca)  
       (resid 44 and name n)  
       (resid 44 and name hn)  
 6.23 0.5 
 5.75 0.5


D.  13Ca and 13Cb Chemical Shift Restraints


  !!    T10
 assign (resid  9  and name c ) (resid  10  and name n )
        (resid 10  and name ca) (resid  10  and name c )
	(resid 11 and name n )   			  64.31 68.97
  !!    T11
 assign (resid 10 and name c ) (resid 11 and name n ) 
        (resid 11 and name ca) (resid 11 and name c ) 
	(resid 12 and name n )    			  60.74 72.30
  !!    T13
 assign (resid 12 and name c ) (resid 13 and name n ) 
        (resid 13 and name ca) (resid 13 and name c )
	(resid 14 and name n )     			  65.39 69.97
  !!    F16
 assign (resid 15 and name c ) (resid 16 and name n ) 
        (resid 16 and name ca) (resid 16 and name c ) 
	(resid 17 and name n )    			  59.51 35.83
  !!    T17
 assign (resid 16 and name c ) (resid 17 and name n ) 
        (resid 17 and name ca) (resid 17 and name c ) 
	(resid 18 and name n )    			  63.83 69.05
  !!    Q18
 assign (resid 17 and name c ) (resid 18 and name n ) 
        (resid 18 and name ca) (resid 18 and name c )
	(resid 19 and name n )     			  55.51 29.88
  !!    T19
assign  (resid 18 and name c ) (resid 19 and name n )
        (resid 19 and name ca) (resid 19 and name c )
        (resid 20 and name n )     			  61.42 70.78
  !!    T20
 assign (resid 19 and name c ) (resid 20 and name n ) 
        (resid 20 and name ca) (resid 20 and name c )
	(resid 21 and name n )     			  58.79 1e21
  !!    P21
 assign (resid 20 and name c ) (resid 21 and name n ) 
        (resid 21 and name ca) (resid 21 and name c )
	(resid 22 and name n )     			  64.97 32.93
  !!    V22
 assign (resid 21 and name c ) (resid 22 and name n ) 
        (resid 22 and name ca) (resid 22 and name c )
	(resid 23 and name n )     		          61.07 32.97
  !!    W23
 assign (resid 22 and name c ) (resid 23 and name n )
        (resid 23 and name ca) (resid 23 and name c )
	(resid 24 and name n ) 		          	  56.83 30.30
  !!    R25
 assign (resid 24 and name c ) (resid 25 and name n )
        (resid 25 and name ca) (resid 25 and name c )
	(resid 26 and name n )   			  54.42 33.66
  !!    N26
 assign (resid 25 and name c ) (resid 26 and name n ) 
        (resid 26 and name ca) (resid 26 and name c ) 
	(resid 27 and name n )    			  50.92 1e21 
  !!    P27
 assign (resid 26 and name c ) (resid 27 and name n )
        (resid 27 and name ca) (resid 27 and name c )
	(resid 28 and name n )     			  66.01 31.61
  !!    E28
 assign (resid 27 and name c ) (resid 28 and name n ) 
        (resid 28 and name ca) (resid 28 and name c )
	(resid 29 and name n )    			  56.58 29.53
  !!    G29
 assign (resid 28 and name c ) (resid 29 and name n ) 
        (resid 29 and name ca) (resid 29 and name c ) 
	(resid 30 and name n )    			  45.57 0.00
  !!    Q30
 assign (resid 29 and name c ) (resid 30 and name n )
        (resid 30 and name ca) (resid 30 and name c )
        (resid 31 and name n )    			  1e21  28.04
  !!    P31
 assign (resid 30 and name c ) (resid 31 and name n )
        (resid 31 and name ca) (resid 31 and name c )
        (resid 32 and name n )    			  63.38 32.31
  !!    L32
 assign (resid 31 and name c ) (resid 32 and name n ) 
        (resid 32 and name ca) (resid 32 and name c ) 
        (resid 33 and name n )    			  52.92 47.06
  !!    A35
 assign (resid 34 and name c ) (resid 35 and name n )
        (resid 35 and name ca) (resid 35 and name c )
        (resid 36 and name n )    			  56.44 19.09
  !!    G37
 assign (resid 36 and name c ) (resid 37 and name n ) 
       (resid 37 and name ca) (resid 37 and name c )   
 	(resid 38 and name n )  			  47.54 0.00
  !!    L38
 assign (resid 37 and name c ) (resid 38 and name n ) 
        (resid 38 and name ca) (resid 38 and name c ) 
	(resid 39 and name n )    			  57.66 42.31
  !!    F39
 assign (resid 38 and name c ) (resid 39 and name n )
        (resid 39 and name ca) (resid 39 and name c )
        (resid 40 and name n )    			  62.38 1e21
  !!    L40
 assign (resid 39 and name c ) (resid 40 and name n )
        (resid 40 and name ca) (resid 40 and name c )
        (resid 41 and name n )    			  57.75 42.39
  !!    K41
 assign (resid 40 and name c ) (resid 41 and name n ) 
        (resid 41 and name ca) (resid 41 and name c )  
	(resid 42 and name n )   			  58.68 32.31
  !!    L42
 assign (resid 41 and name c ) (resid 42 and name n ) 
        (resid 42 and name ca) (resid 42 and name c ) 
	(resid 43 and name n )    			  56.85 42.52
  !!    G44
 assign (resid 43 and name c ) (resid 44 and name n ) 
        (resid 44 and name ca) (resid 44 and name c ) 
	(resid 45 and name n )    			  46.11 0.00
  !!    V46
 assign (resid 45 and name c ) (resid 46 and name n ) 
        (resid 46 and name ca) (resid 46 and name c )
	(resid 47 and name n )     			  61.11 32.16
  !!    P48
 assign (resid 47 and name c ) (resid 48 and name n ) 
        (resid 48 and name ca) (resid 48 and name c )
	(resid 49 and name n )     			  62.80 32.51
  !!    L49
 assign (resid 48 and name c ) (resid 49 and name n ) 
        (resid 49 and name ca) (resid 49 and name c ) 
	(resid 50 and name n )    			  57.02 41.04
  !!    S50
 assign (resid 49 and name c ) (resid 50 and name n ) 
        (resid 50 and name ca) (resid 50 and name c )
	(resid 51 and name n )     			  59.98 62.18
  !!    L51
 assign (resid 50 and name c ) (resid 51 and name n ) 
        (resid 51 and name ca) (resid 51 and name c )
	(resid 52 and name n )     			  1e21 41.35
  !!    K52
 assign (resid 51 and name c ) (resid 52 and name n ) 
        (resid 52 and name ca) (resid 52 and name c ) 
	(resid 53 and name n )    			  58.07 33.04
  !!    T53
 assign (resid 52 and name c ) (resid 53 and name n ) 
        (resid 53 and name ca) (resid 53 and name c ) 
	(resid 54 and name n )    			  60.16 1e21
  !!    D54
 assign (resid 53 and name c ) (resid 54 and name n )
        (resid 54 and name ca) (resid 54 and name c )
	(resid 55 and name n )     			  54.73 42.28
  !!    V55
 assign (resid 54 and name c ) (resid 55 and name n )
        (resid 55 and name ca) (resid 55 and name c ) 
	(resid 56 and name n )    			  61.19 34.87
  !!    I56
 assign (resid 55 and name c ) (resid 56 and name n ) 
        (resid 56 and name ca) (resid 56 and name c )
	(resid 57 and name n )     			  59.49 1e21
  !!    K57
 assign (resid 56 and name c ) (resid 57 and name n ) 
        (resid 57 and name ca) (resid 57 and name c )
	(resid 58 and name n )     			  56.05 32.43
  !!    K58
 assign (resid 57 and name c ) (resid 58 and name n )
        (resid 58 and name ca) (resid 58 and name c )
	(resid 59 and name n )     			  55.81 32.70
  !!    R59
 assign (resid 58 and name c ) (resid 59 and name n ) 
        (resid 59 and name ca) (resid 59 and name c )
	(resid 60 and name n )     			  54.60 33.32
  !!    N60
 assign (resid 59 and name c ) (resid 60 and name n ) 
        (resid 60 and name ca) (resid 60 and name c )
	(resid 61 and name n )     			  53.16 39.10
  !!    R61
 assign (resid 60 and name c ) (resid 61 and name n ) 
        (resid 61 and name ca) (resid 61 and name c )
	(resid 62 and name n )     			  53.87 1e21 
  !!    N62
 assign (resid 61 and name c ) (resid 62 and name n ) 
        (resid 62 and name ca) (resid 62 and name c ) 
	(resid 63 and name n )    			  53.41 39.16


E.  Residual one bond N-H Dipolar Couplings



assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 14   and name N   )
       ( resid 14   and name HN  )  -1.0883  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 38   and name N   )
       ( resid 38   and name HN  )  -1.0501  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 34   and name N   )
       ( resid 34   and name HN  )  -1.0342  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 35   and name N   )
       ( resid 35   and name HN  )  -0.9170  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 50   and name N   )
       ( resid 50   and name HN  )  -0.9001  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 57   and name N   )
       ( resid 57   and name HN  )  -0.8769  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 37   and name N   )
       ( resid 37   and name HN  )  -0.8116  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 49   and name N   )
       ( resid 49   and name HN  )  -0.7683  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 42   and name N   )
       ( resid 42   and name HN  )  -0.7295  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 41   and name N   )
       ( resid 41   and name HN  )  -0.6883  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 45   and name N   )
       ( resid 45   and name HN  )  -0.6818  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 46   and name N   )
       ( resid 46   and name HN  )  -0.6778  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 39   and name N   )
       ( resid 39   and name HN  )  -0.6543  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 52   and name N   )
       ( resid 52   and name HN  )  -0.5446  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 36   and name N   )
       ( resid 36   and name HN  )  -0.4601  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 25   and name N   )
       ( resid 25   and name HN  )  -0.4580  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 56   and name N   )
       ( resid 56   and name HN  )  -0.4225  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 58   and name N   )
       ( resid 58   and name HN  )  -0.4139  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 43   and name N   )
       ( resid 43   and name HN  )  -0.4121  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 12   and name N   )
       ( resid 12   and name HN  )  -0.4014  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 10   and name N   )
       ( resid 10   and name HN  )  -0.3884  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 51   and name N   )
       ( resid 51   and name HN  )  -0.3854  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 33   and name N   )
       ( resid 33   and name HN  )  -0.3275  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 24   and name N   )
       ( resid 24   and name HN  )  -0.3028  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 17   and name N   )
       ( resid 17   and name HN  )  -0.2686  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 32   and name N   )
       ( resid 32   and name HN  )  -0.2549  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 13   and name N   )
       ( resid 13   and name HN  )  -0.2141  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 8    and name N   )
       ( resid 8    and name HN  )  -0.2049  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 44   and name N   )
       ( resid 44   and name HN  )  -0.1976  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 5    and name N   )
       ( resid 5    and name HN  )  -0.1922  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 30   and name N   )
       ( resid 30   and name HN  )  -0.1460  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 16   and name N   )
       ( resid 16   and name HN  )  -0.1041  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 6    and name N   )
       ( resid 6    and name HN  )  -0.0286  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 11   and name N   )
       ( resid 11   and name HN  )  0.0320  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 4    and name N   )
       ( resid 4    and name HN  )  0.0699  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 55   and name N   )
       ( resid 55   and name HN  )  0.1007  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 61   and name N   )
       ( resid 61   and name HN  )  0.1139  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 22   and name N   )
       ( resid 22   and name HN  )  0.1736  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 53   and name N   )
       ( resid 53   and name HN  )  0.2980  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 23   and name N   )
       ( resid 23   and name HN  )  0.3828  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 26   and name N   )
       ( resid 26   and name HN  )  0.4220  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 54   and name N   )
       ( resid 54   and name HN  )  0.4323  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 15   and name N   )
       ( resid 15   and name HN  )  0.4844  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 28   and name N   )
       ( resid 28   and name HN  )  0.5254  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 20   and name N   )
       ( resid 20   and name HN  )  0.6472  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 29   and name N   )
       ( resid 29   and name HN  )  0.6612  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 60   and name N   )
       ( resid 60   and name HN  )  0.7603  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 47   and name N   )
       ( resid 47   and name HN  )  0.9632  0.2500

assign ( resid 300  and name CA  )
       ( resid 300  and name CB  )
       ( resid 59   and name N   )
       ( resid 59   and name HN  )  1.0105  0.2500


F.  Protein 1H, 13C and 15N Chemical Shift Assignments



RES_ID		2
RES_TYPE	LYS
SPIN_SYSTEM_ID	70
HETEROGENEITY	100
   CA  56.4330 (A.35 B.19) 
   CB  33.2740 (A.34 B.84) 
   CG  24.6490
   CD  29.2390
END_RES_DEF

RES_ID		3
RES_TYPE	ASN
PREV_TYPE	LYS(32.9)  
SPIN_SYSTEM_ID	24
HETEROGENEITY	100
   HN  8.6655 (A.34 A.35 B.87 B.84 B.85 B.19) 
   N  120.6730 (A.34 A.35 B.87 B.84 B.85 B.19) 
   CA  53.5910 (B.87) 
   HA  4.6630
   CB  38.8810 (B.85) 
   HB1|HB2  2.8377
   HB2|HB1  2.7976
   ND2  112.2460
   HD21|HD22  7.6160
   HD22|HD21  6.9320
END_RES_DEF

RES_ID		4
RES_TYPE	GLY
PREV_TYPE	ASN(62.8)  ASP(20.4)  MET(5.7)  
SPIN_SYSTEM_ID	59
HETEROGENEITY	100
   HN  8.4517 (A.78 A.79 B.48 B.49 B.50) 
   N  109.4830 (A.78 A.79 B.48 B.49 B.50) 
   CA  45.5320 (B.49) 
   HA1|HA2  3.9480
END_RES_DEF

RES_ID		5
RES_TYPE	GLU
PREV_TYPE	GLY(100.0)  
SPIN_SYSTEM_ID	30
HETEROGENEITY	100
   HN  8.2487 (A.42 B.22 B.23 B.78) 
   N  120.1170 (A.42 B.22 B.23 B.78) 
   CA  56.6440 (B.22) 
   HA  4.2730
   CB  30.2610 (B.78) 
   HB1|HB2  2.0820
   HB2|HB1  1.9500
   CG  36.4280
   HG1|HG2  2.2310
END_RES_DEF

RES_ID		6
RES_TYPE	GLN
PREV_TYPE	GLU(100.0)  
SPIN_SYSTEM_ID	27
HETEROGENEITY	100
   HN  8.4267 (A.39 A.100 B.81 B.79) 
   N  120.3990 (A.39 A.100 B.81 B.79) 
   CA  56.0950 (B.81) 
   HA  4.3270
   CB  29.4130 (B.79) 
   CG  33.8150
   HG1|HG2  2.3410
   NE2  111.6330
   HE21|HE22  7.4880
   HE22|HE21  6.8440
END_RES_DEF

RES_ID		7
RES_TYPE	ASN
PREV_TYPE	GLN(100.0)  
SPIN_SYSTEM_ID	32
HETEROGENEITY	100
   HN  8.4798 (A.46 A.47 B.24 B.74 B.27 B.26) 
   N  119.7150 (A.46 A.47 B.24 B.74 B.27 B.26) 
   CA  53.2560 (B.24) 
   HA  4.7650
   CB  39.2450 (B.27) 
   HB1|HB2  2.9000
   HB2|HB1  2.7610
   ND2  112.1410
   HD21|HD22  7.5740
   HD22|HD21  6.9080
END_RES_DEF

RES_ID		8
RES_TYPE	GLY
PREV_TYPE	ASN(60.9)  
SPIN_SYSTEM_ID	61
HETEROGENEITY	100
   HN  8.1083 (A.80 A.81 B.51 B.52 B.53) 
   N  109.0000 (A.80 A.81 B.51 B.52 B.53) 
   CA  44.5510 (B.53) 
   HA1|HA2  4.0960
END_RES_DEF

RES_ID		9
RES_TYPE	PRO
PREV_TYPE	GLY(100.0)  
SPIN_SYSTEM_ID	71
HETEROGENEITY	100
   CA  62.7430 (A.38 B.82) 
   HA  4.4000
   CB  32.2070 (A.37 B.80) 
   HB1|HB2  2.2780
   HB2|HB1  1.7550
   CG  27.1360
   HG1|HG2  2.2550
   HG2|HG1  1.9250
   CD  50.2790
END_RES_DEF

RES_ID		10
RES_TYPE	THR
SPIN_SYSTEM_ID	26
HETEROGENEITY	100
   HN  8.3295 (A.38 A.37 B.82 B.83 B.80 B.21) 
   N  120.5900 (A.38 A.37 B.82 B.83 B.80 B.21) 
   CA  64.3110 (B.83) 
   HA  3.7180
   CB  68.9670 (B.21) 
   HB  3.1320
   CG2  20.1930
   HG2#  -0.3930
END_RES_DEF

RES_ID		11
RES_TYPE	THR
SPIN_SYSTEM_ID	35
HETEROGENEITY	100
   HN  7.5766 (A.106 A.109) 
   N  119.3730 (A.106 A.109) 
   CA  60.7370 (B.107) 
   HA  4.8440
   CB  72.3050 (B.106) 
   HB  3.7310
   CG2  20.8450
   HG2#  1.2030
END_RES_DEF

RES_ID		12
RES_TYPE	CYS
SPIN_SYSTEM_ID	2
HETEROGENEITY	100
   HN  9.1448 (A.3 B.102) 
   N  126.3990 (A.3 B.102) 
   CA  61.1530 (C.102) 
   HA  4.1790
   CB  30.8510 (C.108) 
   HB1|HB2  3.4600
   HB2|HB1  3.1610
END_RES_DEF

RES_ID		13
RES_TYPE	THR
PREV_TYPE	CYS(100.0)  
SPIN_SYSTEM_ID	13
HETEROGENEITY	100
   HN  8.5652 (A.92 A.93) 
   N  122.5260 (A.92 A.93) 
   CA  65.3930 (A.50 B.109) 
   HA  3.8950
   CB  69.9730 (A.107 B.110) 
   HB  4.1960
   CG2  22.0840
   HG2#  1.3880
END_RES_DEF

RES_ID		14
RES_TYPE	ASN
PREV_TYPE	THR(100.0)  
SPIN_SYSTEM_ID	37
HETEROGENEITY	100
   HN  8.8643 (A.50 A.107 B.111 B.112) 
   N  119.3170 (A.50 A.107 B.111 B.112) 
   CA  55.7470 (B.111) 
   HA  4.8280
   CB  41.1580 (B.112) 
   HB2  3.3900
   HB1  2.5700
END_RES_DEF

RES_ID		15
RES_TYPE	CYS
PREV_TYPE	ASN(100.0)  
SPIN_SYSTEM_ID	49
HETEROGENEITY	100
   HN  8.5730 (A.61 A.63 B.63 B.61 B.62) 
   N  115.9530 (A.61 A.63 B.63 B.61 B.62) 
   CA  58.8710 (B.63) 
   HA  4.7650
   CB  32.7700 (B.62) 
   HB1|HB2  3.1600
   HB2|HB1  2.4820
END_RES_DEF

RES_ID		16
RES_TYPE	PHE
PREV_TYPE	CYS(100.0)  
SPIN_SYSTEM_ID	50
HETEROGENEITY	100
   HN  7.2781 (A.65 A.64) 
   N  114.9660 (A.65 A.64) 
   CA  59.5120 (A.60 B.115) 
   HA  4.6410
   CB  35.8300 (A.62 B.113) 
   HB1|HB2  3.3940
   CD1|CD2 131.509
   HD1|HD2  7.090
   CE1|CE2 131.07
   HE1|HE2  7.280
   CZ      129.24
   HZ       7.262
END_RES_DEF

RES_ID		17
RES_TYPE	THR
PREV_TYPE	PHE(100.0)  
SPIN_SYSTEM_ID	47
HETEROGENEITY	100
   HN  8.6888 (A.62 A.60) 
   N  116.0990 (A.62 A.60) 
   CA  63.8290 (A.30 C.116) 
   HA  4.6500
   CB  69.0490 (A.97) 
   HB  4.6440
   CG2  22.2900
   HG2#  1.2630
END_RES_DEF

RES_ID		18
RES_TYPE	GLN
PREV_TYPE	THR(100.0)  
SPIN_SYSTEM_ID	22
HETEROGENEITY	100
   HN  8.7211 (A.97 A.30) 
   N  120.9790 (A.97 A.30) 
   CA  55.5120 (A.131) 
   HA   5.442
   CB  29.8800 (A.132) 
   HB1|HB2   2.538
   HB2|HB1   2.000
   CG  34.20
   HG1|HG2   2.770
   HG2|HG1   2.510
END_RES_DEF

RES_ID		19
RES_TYPE	THR
PREV_TYPE	GLN(100.0)  
SPIN_SYSTEM_ID	76
HETEROGENEITY	100
   HN  8.4600 (A.131 A.132 B.75 B.76) 
   N  119.8359 (A.131 A.132 B.75 B.76) 
   CA  61.4190 (A.48 B.126) 
   HA  4.6550 3.8670
   CB  70.7810 (A.103 B.125) 
   HB  3.8670
   CG2  21.1030
   HG2#  1.1540
END_RES_DEF

RES_ID		20
RES_TYPE	THR
PREV_TYPE	THR(100.0)  
SPIN_SYSTEM_ID	34
HETEROGENEITY	100
   HN  8.0324 (A.103 A.48) 
   N  119.5710 (A.103 A.48) 
   CA  58.7860 (B.118) 
   HA  4.7280
   CB  69.0990 (B.121) 
   HB  3.8080
   CG2  15.5000
   HG2#  -0.8480
END_RES_DEF

RES_ID		21
RES_TYPE	PRO
PREV_TYPE	THR(100.0)  
SPIN_SYSTEM_ID	75
HETEROGENEITY	100
   CA  64.9750 (A.71) 
   HA   4.356
   CB  32.9350 (A.70) 
   HB1  2.575
   HB2  1.720
   CG  28.2320
   HG1|HG2  2.156
   HG2|HG1  2.033
   CD  52.951
   HD1|HD2  4.048
   HD2|HD1  3.733
END_RES_DEF

RES_ID		22
RES_TYPE	VAL
PREV_TYPE	PRO(100.0)  
SPIN_SYSTEM_ID	54
HETEROGENEITY	100
   HN  6.7069 (A.71 A.70 B.59 B.58) 
   N  112.9450 (A.71 A.70 B.59 B.58) 
   CA  61.0660 (B.59) 
   HA  4.1660
   CB  32.9670 (B.58) 
   HB  2.1500
   CG1 20.017
   HG1# 0.525
   CG2  22.4840
   HG2#  0.9610
END_RES_DEF

RES_ID		23
RES_TYPE	TRP
PREV_TYPE	VAL(100.0)  
SPIN_SYSTEM_ID	7
HETEROGENEITY	100
   HN  7.5943 (A.9) 
   N  124.7260 (A.9) 
   CA  56.8310 (A.25) 
   HA   4.725
   CB  30.2970 (A.95 B.147) 
   HB1|HB2  3.1730
   CD1 126.90
   HD1   7.365
   CZ2 115.015
   HZ2   7.090
   CH2 123.84
   HH2   7.142
   CZ3 119.528
   HZ3   6.452
   CE3 120.272
   HE3   7.3864
   NE1 127.68
   HE1  10.02
END_RES_DEF

RES_ID		24
RES_TYPE	ARG
PREV_TYPE	ARG(100.0)  
SPIN_SYSTEM_ID	19
HETEROGENEITY	100
   HN  9.3690 (A.95 A.25) 
   N  121.2510 (A.95 A.25) 
   CA  54.5840 (A.130) 
   HA   4.950
   HB1|HB2  2.15
END_RES_DEF

RES_ID		25
RES_TYPE	ARG
PREV_TYPE	ARG(100.0)  
SPIN_SYSTEM_ID	66
HETEROGENEITY	100
   HN  8.7893 (B.28) 
   N  119.2510 (B.28) 
   CA  54.4210 (B.28 A.127) 
   HA  5.3460
   CB  33.6620 (A.129) 
   HB1|HB2  1.705
   HB2|HB1  2.148
   CG  27.0940
   HG1|HG2  1.7390
   HG2|HG1  1.4190
   CD  43.7260
   HD1|HD2  3.0200
   NE  112.2290
   HE  7.3710
END_RES_DEF

RES_ID		26
RES_TYPE	ASN
PREV_TYPE	ARG(100.0)  
SPIN_SYSTEM_ID	65
HETEROGENEITY	100
   HN  8.6898 (B.16) 
   N  120.9210 (B.16) 
   CA  50.9220 (B.157) 
   HA   4.8304
   CB  37.1320 (B.16) 
   HB1|HB2  3.568
   HB2|HB1  2.744
END_RES_DEF

RES_ID		27
RES_TYPE	PRO
PREV_TYPE	ASN(100.0)  
SPIN_SYSTEM_ID	73
HETEROGENEITY	100
   CA  66.0110 (A.67) 
   HA  4.3670
   CB  31.6120 (A.66) 
   HB1  2.4710
   HB2  1.9070
   CG  28.1940
   HG1|HG2  2.1780
   CD  44.1400
   HD1|HD2  4.0300
   HD2|HD1  3.7330
END_RES_DEF

RES_ID		28
RES_TYPE	GLU
PREV_TYPE	PRO(54.6)  VAL(45.4)  
SPIN_SYSTEM_ID	51
HETEROGENEITY	100
   HN  7.4551 (A.67 A.66 B.38 B.60) 
   N  113.7240 (A.67 A.66 B.38 B.60) 
   CA  56.5770 (B.38) 
   HA  4.3730
   CB  29.5260 (B.60) 
   HB1|HB2  2.1220
   HB2|HB1  2.0000
   CG  37.2520
   HG1|HG2  2.3490
   HG2|HG1  2.2060
END_RES_DEF

RES_ID		29
RES_TYPE	GLY
PREV_TYPE	GLU(100.0)  
SPIN_SYSTEM_ID	63
HETEROGENEITY	100
   HN  8.4757 (A.84 A.83 B.54) 
   N  107.9530 (A.84 A.83 B.54) 
   CA  45.5700 (B.54) 
   HA1|HA2  4.2870
   HA2|HA1  3.6620
END_RES_DEF

RES_ID		30
RES_TYPE	GLN
SPIN_SYSTEM_ID	18
HETEROGENEITY	100
   HN  8.2780 (A.24 B.11 B.144) 
   N  121.6060 (A.24 B.11 B.144) 
   CA  53.1190 (B.11) 
   HA   4.6063
   CB  28.0390 (B.144) 
   HB1|HB2  2.27
   HB2|HB1  1.90
   NE2  111.8800
   HE21|HE22  7.5300
   HE22|HE21  6.8730
END_RES_DEF

RES_ID		31
RES_TYPE	PRO
PREV_TYPE	GLN(100.0)  
SPIN_SYSTEM_ID	74
HETEROGENEITY	100
   CA  63.3810 (A.10) 
   HA  4.890
   CB  32.3110 (A.90) 
   HB1|HB2  1.935
   HB2|HB1  1.732
   CG  27.6800
   HG1|HG2  2.279
   HG2|HG1  1.914
   CD  50.211
   HD1|HD2  3.7760
   HD2|HD1  3.6880
END_RES_DEF

RES_ID		32
RES_TYPE	LEU
PREV_TYPE	PRO(100.0)  
SPIN_SYSTEM_ID	8
HETEROGENEITY	100
   HN  9.2050 (A.10 A.90) 
   N  124.5340 (A.10 A.90) 
   CA  52.9230 (A.26 B.148) 
   HA  5.920
   CB  47.0650 (A.96) 
   HB1  1.5870
   HB2  1.3540
   CG  25.200
   HG   0.890
   CD1|CD2 25.37
   HD1#|HD2# 1.158
   CD2|CD1 27.434
   HD2#|HD1# 0.871
END_RES_DEF

# hg of L32 unusual. shifted uf by W23?
# One methyl is degenerate w/ HG

RES_ID		33
RES_TYPE	CYS
PREV_TYPE	LEU(100.0)  
SPIN_SYSTEM_ID	20
HETEROGENEITY	100
   HN  9.9604 (A.26 A.96 -D.1 -D.3 -D.2 -D.4) 
   N  121.1290 (A.26 A.96 -D.1 -D.3 -D.2 -D.4) 
   CA  58.2510 (A.111 B.150) 
   HA  4.3330
   CB  30.0980 (A.110) 
   HB1  3.0150
   HB2  2.6100
END_RES_DEF

RES_ID		34
RES_TYPE	ASN
PREV_TYPE	CYS(100.0)  
SPIN_SYSTEM_ID	41
HETEROGENEITY	100
   HN  8.3562 (A.110 A.111 B.69) 
   N  118.8910 (A.110 A.111 B.69) 
   CA  58.1980 (A.108 B.69) 
   HA  3.9060
   CB  39.2510 (A.52) 
   HB1|HB2  3.1710
   HB2|HB1  2.6620
END_RES_DEF

RES_ID		35
RES_TYPE	ALA
PREV_TYPE	ASN(100.0)  
SPIN_SYSTEM_ID	39
HETEROGENEITY	100
   HN  8.4990 (A.52 A.108 B.152 B.29) 
   N  119.2330 (A.52 A.108 B.152 B.29) 
   CA  56.4400 (A.20 B.152) 
   HA  4.1830
   CB  19.0920 (A.19 B.29) 
   HB#  1.7060
END_RES_DEF

RES_ID		36
RES_TYPE	CYS
PREV_TYPE	ALA(100.0)  
SPIN_SYSTEM_ID	14
HETEROGENEITY	100
   HN  9.5452 (A.20 A.19 B.153 B.154 -D.3 -D.2) 
   N  122.2130 (A.20 A.19 B.153 B.154) 
   CA  64.5670 (A.77 B.153) 
   HA  4.1020
   CB  30.1910 (A.121 B.154) 
   HB1|HB2  3.1340
   HB2|HB1  3.2730
END_RES_DEF

RES_ID		37
RES_TYPE	GLY
PREV_TYPE	CYS(100.0)  
SPIN_SYSTEM_ID	60
HETEROGENEITY	100
   HN  9.5624 (A.77 A.121 B.56 -D.5) 
   N  109.3140 (A.77 A.121 B.56 -D.5) 
   CA  47.5430 (B.56) 
   HA1|HA2  3.9910
   HA2|HA1  3.4030
END_RES_DEF

RES_ID		38
RES_TYPE	LEU
PREV_TYPE	GLY(100.0)  
SPIN_SYSTEM_ID	16
HETEROGENEITY	100
   HN  8.5858
   N  121.7130
   CA  57.6630 (B.127) 
   HA  4.1180
   CB  42.3090 (B.128) 
   HB1|HB2  1.1740
   CG  26.6740
   HG  1.8550
   CD1 28.4840
   HD1# 0.8040
   CD2 21.6100
   HD2# 0.7610
END_RES_DEF

RES_ID		39
RES_TYPE	PHE
PREV_TYPE	LEU(100.0)  
SPIN_SYSTEM_ID	38
HETEROGENEITY	100
   HN  8.2495 (A.51 A.53) 
   N  119.2530 (A.51 A.53) 
   CA  62.3760 (A.113 B.130) 
   HA  4.000
   CB  41.3910 (A.112 B.129) 
   HB1  3.2250
   HB2  3.5040
   CD1|CD2 132.019
   HD1|HD2   7.418
   CE1|CE2 131.50
   HE1|HE2   7.180
   CZ      131.09
   HZ        7.058
END_RES_DEF

RES_ID		40
RES_TYPE	LEU
PREV_TYPE	PHE(100.0)  
SPIN_SYSTEM_ID	42
HETEROGENEITY	100
   HN  7.8894 (A.112 A.113 B.70 B.30) 
   N  118.7340 (A.112 A.113 B.70 B.30) 
   CA  57.7500 (B.30) 
   HA   4.620
   CB  42.3900 (A.105 B.132) 
   HB1|HB2  1.9720
   HB2|HB1  1.780
   CG  27.2
   HG   1.559
   CD2 26.4340
   HD2# 1.0170
   CD1 21.9290
   HD1# 0.742
END_RES_DEF

RES_ID		41
RES_TYPE	LYS
PREV_TYPE	LEU(100.0)  
SPIN_SYSTEM_ID	36
HETEROGENEITY	100
   HN  7.6544 (A.49 A.105 B.71 B.72) 
   N  119.3490 (A.49 A.105 B.71 B.72) 
   CA  58.6850 (B.71) 
   HA  4.0200
   CB  32.3130 (B.72) 
   HB1|HB2  2.0850
   HB2|HB1  1.9400
   CG  24.7060
   HG1|HG2  1.5840
   CD  28.7750
   HD1|HD2  1.7860
   CE  41.9620
   HE1|HE2  3.0950
END_RES_DEF

RES_ID		42
RES_TYPE	LEU
PREV_TYPE	LYS(100.0)  
SPIN_SYSTEM_ID	45
HETEROGENEITY	100
   HN  7.8796 (A.115 A.58 B.34 B.66) 
   N  116.8830 (A.115 A.58 B.34 B.66) 
   CA  56.8550 (B.34) 
   HA  4.1030
   CB  42.5180 (A.76) 
   HB2 1.408
   HB1 1.112
   CG 27.590
   HG 1.215
   CD1|CD2 24.235
   HD1#|HD2# 0.786
   CD2|CD1 23.910
   HD2#|HD2# 0.717
END_RES_DEF

RES_ID		43
RES_TYPE	HIS
PREV_TYPE	LEU(100.0)  
SPIN_SYSTEM_ID	58
HETEROGENEITY	100
   HN  8.3948 (A.75 A.76) 
   N  111.4390 (A.75 A.76) 
   CA  56.0770 (A.82 B.133) 
   HA   4.7565
   CB  30.6780 (A.122) 
   HB1  3.1870
   HB2  2.8900
   CD2 118.900
   HD2   5.562
   CE1 136.428
   HE1   8.397
END_RES_DEF

RES_ID		44
RES_TYPE	GLY
PREV_TYPE	HIS(15.2)  
SPIN_SYSTEM_ID	62
HETEROGENEITY	100
   HN  8.5847 (A.122 A.82 B.55) 
   N  108.7760 (A.122 A.82 B.55) 
   CA  46.1080 (B.55) 
   HA1|HA2  4.1920
   HA2|HA1  3.9380
END_RES_DEF

RES_ID		45
RES_TYPE	VAL
SPIN_SYSTEM_ID	56
HETEROGENEITY	100
   HN  7.2458 (A.73 B.43) 
   N  112.1940 (A.73 B.43) 
   CA  58.3210 (B.43) 
   HA  4.6180
   CB  35.8660 (B.136) 
   HB  2.2440
   CG1  21.8220
   HG1#  1.0300
   CG2  18.8500
   HG2#  0.9290
END_RES_DEF

RES_ID		46
RES_TYPE	VAL
SPIN_SYSTEM_ID	57
HETEROGENEITY	100
   HN  7.6071 (A.74) 
   N  112.0390 (A.74) 
   CA  61.1070 (A.11 B.137) 
   HA  4.2110
   CB  32.1610 (A.91 B.138) 
   HB  2.1500
   CG1  22.0000
   HG1#  1.0510
   CG2  18.6970
   HG2#  0.8470
END_RES_DEF

RES_ID		47
RES_TYPE	ARG
PREV_TYPE	VAL(42.2)  
SPIN_SYSTEM_ID	9
HETEROGENEITY	100
   HN  8.4564 (A.91 A.11) 
   N  123.7050 (A.91 A.11) 
   CA  54.2040 (B.139) 
   HA   4.09  
END_RES_DEF

RES_ID		48
RES_TYPE	PRO
PREV_TYPE	ARG(100.0)  
SPIN_SYSTEM_ID	72
HETEROGENEITY	100
   CA  62.8050 (A.13) 
   HA  4.2250
   CB  32.5060 (A.12) 
   HB1|HB2  2.2460
   HB2|HB1  1.8560
   CG  27.0730
   HG1|HG2  1.9330
   CD  49.5800
   HD1|HD2  3.6180
   HD2|HD1  3.5700
END_RES_DEF

RES_ID		49
RES_TYPE	LEU
PREV_TYPE	PRO(100.0)  
SPIN_SYSTEM_ID	10
HETEROGENEITY	100
   HN  8.3705 (A.13 A.12 B.6 B.7) 
   N  123.3230 (A.13 A.12 B.6 B.7) 
   CA  57.0230 (B.6) 
   HA  3.9300
   CB  41.0410 (B.7) 
   HB1|HB2  1.7030
   HB2|HB1  1.6470
   CG  27.7020
   HG  1.7910
   CD1  24.4100
   HD1#  0.9760
   CD2  23.5350
   HD2#  0.8730
END_RES_DEF

RES_ID		50
RES_TYPE	SER
PREV_TYPE	LEU(19.1)  
SPIN_SYSTEM_ID	52
HETEROGENEITY	100
   HN  7.9368 (A.119 A.69 B.37 B.140) 
   N  113.5210 (A.119 A.69 B.37 B.140) 
   CA  59.9760 (A.40 B.37) 
   HA  4.1370
   CB  62.1780 (A.101 B.140) 
   HB1|HB2  3.9570
   HB2|HB1  3.8380
END_RES_DEF

RES_ID		51
RES_TYPE	LEU
PREV_TYPE	SER(100.0)  
SPIN_SYSTEM_ID	29
HETEROGENEITY	100
   HN  7.2784 (A.40 A.101 B.20) 
   N  120.2950 (A.40 A.101 B.20) 
   CA  54.9410 (B.20) 
   HA  4.2960
   CB  41.3500 (B.141) 
   HB1  1.7250
   HB2  1.4760
   CG  27.3010
   HG  1.4860
   CD1 25.3890
   HD1# 0.8280
   CD2 22.3620
   HD2# 0.8150
END_RES_DEF

RES_ID		52
RES_TYPE	LYS
PREV_TYPE	LEU(100.0)  
SPIN_SYSTEM_ID	31
HETEROGENEITY	100
   HN  7.4233 (A.104 A.45 B.73 B.25) 
   N  119.7400 (A.104 A.45 B.73 B.25) 
   CA  58.0710 (B.73) 
   HA  4.1630
   CB  33.0370 (B.25) 
   HB1|HB2  2.0470
   HB2|HB1  1.8830
   CG  24.8430
   HG1|HG2  1.419
   CD  30.1780
   HD1|HD2  1.8740
   HD2|HD1  1.6900
   CE  42.1880
   HE1|HE2  3.0380
END_RES_DEF

RES_ID		53
RES_TYPE	THR
PREV_TYPE	LYS(100.0)  
SPIN_SYSTEM_ID	33
HETEROGENEITY	100
   HN  8.7141 (A.44 A.43 B.77 B.75 B.76) 
   N  119.6780 (A.44 A.43 B.77 B.75 B.76) 
   CA  60.1640 (B.75) 
   HA  4.7260
   CB  70.7760 (B.76) 
   HB  4.2790
   CG2  20.6250
   HG2#  1.2560
END_RES_DEF

RES_ID		54
RES_TYPE	ASP
PREV_TYPE	THR(100.0)  
SPIN_SYSTEM_ID	15
HETEROGENEITY	100
   HN  8.5943 (A.21 A.18 B.9) 
   N  122.1520 (A.21 A.18 B.9) 
   CA  54.7310 (B.9) 
   HA  4.8610
   CB  42.2770 (B.10) 
   HB1  2.9660
   HB2  2.5960
END_RES_DEF

RES_ID		55
RES_TYPE	VAL
PREV_TYPE	ASP(100.0)  
SPIN_SYSTEM_ID	43
HETEROGENEITY	100
   HN  7.9313 (A.55 A.56 B.31 B.32) 
   N  118.0090 (A.55 A.56 B.31 B.32) 
   CA  61.1930 (B.31) 
   HA  4.2800
   CB  34.8690 (B.32) 
   HB  1.9310
   CG1|CG2  20.670
   HG1#|HG2#  0.9000
   CG2|CG1  21.000
   HG2#|HG1#  0.8620
END_RES_DEF

RES_ID		56
RES_TYPE	ILE
PREV_TYPE	VAL(100.0)  
SPIN_SYSTEM_ID	4
HETEROGENEITY	100
   HN  8.4375 (A.4 A.6 B.99 B.2 B.3 B.100) 
   N  125.9790 (A.4 A.6 B.99 B.2 B.3 B.100) 
   CA  59.4940 (B.99) 
   HA  4.1900
   CB  37.6430 (B.3) 
   HB  1.8720
   CG1  26.7550
   HG11|HG12  1.4190
   HG12|HG11  1.2280
   CG2  17.5750
   HG2#  0.9070
   CD1  11.9350
   HD1#  0.8240
END_RES_DEF

RES_ID		57
RES_TYPE	LYS
PREV_TYPE	ILE(100.0)  
SPIN_SYSTEM_ID	1
HETEROGENEITY	100
   HN  8.9132 (A.1 A.2 B.104 B.103 B.105) 
   N  130.9190 (A.1 A.2 B.104 B.103 B.105) 
   CA  56.0520 (B.104) 
   HA  4.3210
   CB  32.4310 (B.103) 
   HB1|HB2  1.861
   HB2|HB1  1.661
   CG  24.9940
   HG1|HG2  1.4370
   HG2|HG1  1.398
   CD  29.3180
   HD1|HD2  1.7000
   CE  41.7240
   HE1|HE2  3.0050
END_RES_DEF

RES_ID		58
RES_TYPE	LYS
PREV_TYPE	LYS(100.0)  
SPIN_SYSTEM_ID	11
HETEROGENEITY	100
   HN  8.0162 (A.14 A.15 B.8 B.92) 
   N  122.8830 (A.14 A.15 B.8 B.92) 
   CA  55.8150 (A.41 B.8) 
   HA  4.5210
   CB  32.7030 (A.102 B.92) 
   HB1|HB2  1.8920
   HB2|HB1  1.6280
   CG  24.6230
   HG1|HG2  1.5700
   HG2|HG1  1.5170
   CD  28.1220
   HD1|HD2  1.7100
   HD2|HD1  1.6770
   CE  41.4700
   HE1|HE2  3.1230
   HE2|HE1  3.0230
END_RES_DEF

RES_ID		59
RES_TYPE	ARG
PREV_TYPE	LYS(100.0)  
SPIN_SYSTEM_ID	28
HETEROGENEITY	100
   HN  8.9739 (A.102 A.41) 
   N  120.2970 (A.102 A.41) 
   CA  54.5980 (B.142) 
   HA   4.699
   CB  33.3220 (B.143) 
   HB1|HB2 1.774
   HB2|HB1 1.500
END_RES_DEF

RES_ID		60
RES_TYPE	ASN
PREV_TYPE	ARG(100.0)  
SPIN_SYSTEM_ID	17
HETEROGENEITY	100
   HN  9.1437 (A.94 A.23 B.90 B.12) 
   N  121.6220 (A.94 A.23 B.90 B.12) 
   CA  53.1620 (B.90) 
   HA  4.6640
   CB  39.0990 (B.12) 
   HB1|HB2  2.7880
END_RES_DEF

RES_ID		61
RES_TYPE	ARG
PREV_TYPE	ASN(100.0)  
SPIN_SYSTEM_ID	12
HETEROGENEITY	100
   HN  8.4813 (A.17 A.16 B.94 B.93 B.91) 
   N  122.8370 (A.17 A.16 B.94 B.93 B.91) 
   CA  53.8710 (B.94) 
   HA  4.4540
   CB  30.5540 (A.32 B.93) 
   HB1|HB2  1.690
   HB2|HB1  1.970
   CG  27.0010
   HG1|HG2  1.7301
   HG2|HG1  1.5621
   CD  42.1510
   HD1|HD2  3.283
   HD2|HD1  3.1811
END_RES_DEF

RES_ID		62
RES_TYPE	ASN
PREV_TYPE	ARG(13.0)  
SPIN_SYSTEM_ID	25
HETEROGENEITY	100
   HN  8.7308 (A.32 A.33 B.86 B.18) 
   N  120.6710 (A.32 A.33 B.86 B.18) 
   CA  53.4130 (B.86) 
   HA  4.7740
   CB  39.1650 (B.18) 
   HB1|HB2  2.9120
   HB2|HB1  2.7560
   ND2  112.4730
   HD21|HD22  7.6320
   HD22|HD21  6.9260
END_RES_DEF

RES_ID		63
RES_TYPE	SER
PREV_TYPE	ASN(61.5)  
SPIN_SYSTEM_ID	46
HETEROGENEITY	100
   HN  8.4379 (A.59 A.116 B.64 B.65 B.36 B.35) 
   N  116.6770 (A.59 A.116 B.64 B.65 B.36 B.35) 
   CA  58.4850 (B.64) 
   HA  4.4460
   CB  63.8450 (B.36) 
   HB1|HB2  3.9310
   HB2|HB1  3.8930
END_RES_DEF

RES_ID		64
RES_TYPE	ALA
PREV_TYPE	SER(100.0)  
SPIN_SYSTEM_ID	5
HETEROGENEITY	100
   HN  8.4503 (A.88 A.87 B.96 B.97 B.4 B.98) 
   N  125.4430 (A.88 A.87 B.96 B.97 B.4 B.98) 
   CA  52.8230 (B.97) 
   HA  4.3770
   CB  19.2250 (B.98) 
   HB#  1.4210
END_RES_DEF

RES_ID		65
RES_TYPE	ASN
PREV_TYPE	ALA(100.0)  
SPIN_SYSTEM_ID	44
HETEROGENEITY	100
   HN  8.3415 (A.114 A.57 B.33 B.67 B.68) 
   N  117.6080 (A.114 A.57 B.33 B.67 B.68) 
   CA  53.2280 (A.27 B.67) 
   HA  4.7780
   CB  39.2020 (A.28 B.68) 
   HB1|HB2  2.8870
   HB2|HB1  2.7430
   ND2  112.2200
   HD21|HD22  7.5820
   HD22|HD21  6.9260
END_RES_DEF

RES_ID		66
RES_TYPE	SER
PREV_TYPE	ASN(100.0)  
SPIN_SYSTEM_ID	21
HETEROGENEITY	100
   HN  7.8712 (A.28 A.27 B.88 B.14 B.13) 
   N  121.1080 (A.28 A.27 B.88 B.14 B.13) 
   CA  60.1170 (B.14) 
   HA  4.2870
   CB  62.3370 (B.13) 
   HB1|HB2  3.8750
END_RES_DEF



G.  DNA 1H Chemical Shift Assignments


RES_ID		101
RES_TYPE	CYT
SPIN_SYSTEM_ID	101
HETEROGENEITY	100
   H5'|H5'' 3.696
   H4'  4.043
   H3'  4.690
   H2'  1.8660
   H2'' 2.3510
   H1'  5.695
   H6   7.643
   H5   5.929
   HN'|HN'' 6.942
END_RES_DEF

RES_ID		102
RES_TYPE	ADE
SPIN_SYSTEM_ID	102
HETEROGENEITY	100
   H5'' 4.104
   H5'  4.346
   H3'  5.0640
   H2'  2.7420
   H2'' 3.0390
   H1'  6.0970
   H8  8.2560
END_RES_DEF

RES_ID		103
RES_TYPE	GUA
SPIN_SYSTEM_ID	103
HETEROGENEITY	100
   H5'|H5'' 4.145
   H5''|H5' 4.342
   H4'  4.0890
   H3'  5.0630
   H2'|H2''  2.6620
   H1'  5.7580
   H1  12.527
   H8  7.8640
END_RES_DEF

RES_ID		104
RES_TYPE	THY
SPIN_SYSTEM_ID	104
HETEROGENEITY	100
   H4'  4.1190
   H3'  4.8540
   H2'  1.7520
   H2''  2.3250
   H1'  5.8580
   H3  13.326
   H6  6.6890
   H5# 1.069
END_RES_DEF

RES_ID		105
RES_TYPE	GUA
SPIN_SYSTEM_ID	105
HETEROGENEITY	100
   H5'|H5'' 4.3690
   H4'  4.8540
   H3'  5.0120
   H2'  2.6690
   H2''  2.8720
   H1'  5.6750
   H1  12.689
   H8  8.0170
END_RES_DEF

RES_ID		106
RES_TYPE	ADE
SPIN_SYSTEM_ID	106
HETEROGENEITY	100
   H5'' 4.235
   H5' 4.378
   H4'  4.485
   H3'  5.0040
   H2'  2.6400
   H2''  2.9400
   H1'  6.1970
   H2  7.613
   H8  8.2020
END_RES_DEF

RES_ID		107
RES_TYPE	THY
SPIN_SYSTEM_ID	107
HETEROGENEITY	100
   H5'|H5'' 4.129
   H4'  4.8520
   H3'  4.997
   H2'  1.890
   H2'' 2.4410
   H1' 5.7770
   H3 13.022
   H6  6.9660
   H5# 1.172
END_RES_DEF

RES_ID		108
RES_TYPE	ADE
SPIN_SYSTEM_ID	108
HETEROGENEITY	100
   H5'|H5''  4.0460
   H5''|H5'  4.1350
   H4'  4.8550
   H3'  5.0000
   H2'  2.690
   H2'' 2.750
   H1'  5.4720
   H2  6.637
   H8  8.3900
END_RES_DEF

RES_ID		109
RES_TYPE	GUA
SPIN_SYSTEM_ID	109
HETEROGENEITY	100
   H3'  5.1510
   H1'  5.758
   H1  12.296
   H8   7.845
END_RES_DEF

RES_ID		110
RES_TYPE	ADE
SPIN_SYSTEM_ID	110
HETEROGENEITY	100
   H2  7.589
END_RES_DEF

RES_ID		111
RES_TYPE	GUA
SPIN_SYSTEM_ID	111
HETEROGENEITY	100
   H1 12.600 
END_RES_DEF

RES_ID		112
RES_TYPE	ADE
SPIN_SYSTEM_ID	112
HETEROGENEITY	100
   H5'|H5''  4.334
   H5''|H5'  4.194
   H4'  4.388
   H3'  4.945
   H2'  2.531
   H2'' 2.828
   H1'  6.263
   H8   8.082
END_RES_DEF

RES_ID		113
RES_TYPE	CYT
SPIN_SYSTEM_ID	113
HETEROGENEITY	100
   H3' 4.949
   H2'|H2'' 2.012
   H1' 6.057
   H5  5.312
   H6  7.309
END_RES_DEF

RES_ID		114
RES_TYPE	GUA
SPIN_SYSTEM_ID	114
HETEROGENEITY	100
   H5'|H5'' 3.775 
   H5''|H5' 3.821
   H4'  4.225
   H3'  4.731
   H2'  2.700 
   H2'' 2.801  
   H1'  6.028 
   H8   7.997
END_RES_DEF

RES_ID		115
RES_TYPE	THY
SPIN_SYSTEM_ID	115
HETEROGENEITY	100
   H3'  4.933 
   H2'  2.328 
   H1'  6.193 
   H6   7.513
   H5#  1.275
END_RES_DEF

RES_ID		116
RES_TYPE	CYT
SPIN_SYSTEM_ID	116
HETEROGENEITY	100
   H5'|H5'' 4.155
#   H4' 4.772
   H3'  4.904
   H2'  2.039
   H2'' 2.496
   H1'  6.041
   H5   5.590
   H6   7.576
   HN'  6.926
   HN'' 8.293
END_RES_DEF

RES_ID		117
RES_TYPE	THY
SPIN_SYSTEM_ID	117
HETEROGENEITY	100
   H5'|H5'' 4.167
   H4'  4.394
   H3'  4.914
   H2'  2.145
   H2'' 2.449
   H1'  5.912
   H3  14.520
   H6   7.420
   H5#  1.547
END_RES_DEF

RES_ID		118
RES_TYPE	CYT
SPIN_SYSTEM_ID	118
HETEROGENEITY	100
#   H5'|H5'' 4.090
#   H5''|H5' 4.043 
   H4'  4.254
   H3'  5.006
   H2'  1.987
   H2'' 2.413
   H1'  6.110
   H5   5.539
   H6   7.559  
   HN'  7.047
   HN'' 8.050
END_RES_DEF

RES_ID		119
RES_TYPE	THY
SPIN_SYSTEM_ID	119
HETEROGENEITY	100
   H5''|H5' 4.008
   H3'  4.949
   H2'  1.940
   H2'' 2.777
   H3  14.520
   H6   8.152
   H5#  1.733
END_RES_DEF

RES_ID		120
RES_TYPE	ADE
SPIN_SYSTEM_ID	120
HETEROGENEITY	100
   H5'|H5'' 4.125 
   H5''|H5' 4.437
   H4'  4.802
   H3'  5.084
   H2'  2.222
   H2'' 3.079
   H1' 6.206 
   H2  7.459
   H8  8.168 
END_RES_DEF

RES_ID		121
RES_TYPE	THY
SPIN_SYSTEM_ID	121
HETEROGENEITY	100
   H5'' 4.098
   H5'  3.865
   H4'  4.340
   H3'  4.886
   H2'  2.075 
   H2'' 2.410 
   H1'  5.650
   H3  13.167
   H6   6.850
   H5#  1.219
END_RES_DEF

RES_ID		122
RES_TYPE	CYT
SPIN_SYSTEM_ID	122
HETEROGENEITY	100
   H2'  1.663
   H2'' 2.244
   H1'  5.631
   H6   7.317
   H5   5.640
   HN'  6.733
   HN'' 8.044
END_RES_DEF

RES_ID		123
RES_TYPE	ADE
SPIN_SYSTEM_ID	123
HETEROGENEITY	100
   H5'|H5'' 4.008
   H5''|H5' 4.125
   H4'  4.439
   H3'  5.006
   H2'  2.753
   H2'' 2.925
   H1'  6.310
   H2   7.632
   H8   8.322
END_RES_DEF

RES_ID		124
RES_TYPE	CYT
SPIN_SYSTEM_ID	124
HETEROGENEITY	100
   H4'  4.684
   H3'  5.004
   H2'  1.719
   H2'' 2.293
   H1'  5.708
   H5   5.278
   H6   7.174
   HN'  6.712
   HN'' 8.137
END_RES_DEF

RES_ID		125
RES_TYPE	THY
SPIN_SYSTEM_ID	125
HETEROGENEITY	100
   H2'  1.602
   H2'' 1.989
   H1'  5.836
   H6   7.306
   H5#  1.599
END_RES_DEF

RES_ID		126
RES_TYPE	GUA
SPIN_SYSTEM_ID	126
HETEROGENEITY	100
   H5'|H5''  4.152
   H5''|H5'  4.050
   H4'  4.676
   H3'  4.830
   H2'  2.326
   H2'' 2.602
   H1'  6.157
   H8   7.918
END_RES_DEF


  Entry H atom name         Submitted Coord H atom name
    1   1H    MET   1           HT3      MET   1  25.466  17.964  29.089
    2   2H    MET   1           HT2      MET   1  26.623  17.619  27.895
    3   3H    MET   1           HT1      MET   1  25.945  19.174  28.002
    4    HA   MET   1           HA       MET   1  23.786  18.318  27.418
    5   1HB   MET   1           HB2      MET   1  24.190  18.010  25.106
    6   2HB   MET   1           HB1      MET   1  25.508  19.019  25.678
    7   1HG   MET   1           HG2      MET   1  26.492  16.416  26.000
    8   2HG   MET   1           HG1      MET   1  25.623  16.342  24.476
    9   1HE   MET   1           HE3      MET   1  27.807  18.272  26.725
   10   2HE   MET   1           HE2      MET   1  29.034  17.179  26.092
   11   3HE   MET   1           HE1      MET   1  29.145  18.906  25.759
   12    H    LYS   2           HN       LYS   2  24.183  15.916  25.471
   13    HA   LYS   2           HA       LYS   2  23.415  13.753  25.505
   14   1HB   LYS   2           HB2      LYS   2  24.563  12.272  27.443
   15   2HB   LYS   2           HB1      LYS   2  25.363  12.662  25.940
   16   1HG   LYS   2           HG2      LYS   2  27.024  13.181  27.444
   17   2HG   LYS   2           HG1      LYS   2  26.255  14.736  27.317
   18   1HD   LYS   2           HD2      LYS   2  24.774  13.737  29.341
   19   2HD   LYS   2           HD1      LYS   2  26.219  12.770  29.573
   20   1HE   LYS   2           HE2      LYS   2  27.242  14.519  30.612
   21   2HE   LYS   2           HE1      LYS   2  27.013  15.542  29.202
   22   1HZ   LYS   2           HZ3      LYS   2  24.535  15.337  30.344
   23   2HZ   LYS   2           HZ2      LYS   2  25.598  15.528  31.656
   24   3HZ   LYS   2           HZ1      LYS   2  25.577  16.673  30.400
   25    H    ASN   3           HN       ASN   3  23.322  15.263  28.734
   26    HA   ASN   3           HA       ASN   3  21.635  15.133  30.368
   27   1HB   ASN   3           HB2      ASN   3  20.182  15.279  28.182
   28   2HB   ASN   3           HB1      ASN   3  19.994  13.547  28.362
   29   1HD2  ASN   3          HD22      ASN   3  17.132  14.359  30.271
   30   2HD2  ASN   3          HD21      ASN   3  17.702  13.746  28.794
   31    H    GLY   4           HN       GLY   4  21.599  13.404  32.065
   32   1HA   GLY   4           HA2      GLY   4  23.251  11.137  31.795
   33   2HA   GLY   4           HA1      GLY   4  21.833  11.139  32.865
   34    H    GLU   5           HN       GLU   5  23.011  10.237  29.632
   35    HA   GLU   5           HA       GLU   5  21.947   9.249  27.832
   36   1HB   GLU   5           HB2      GLU   5  21.672   7.384  29.579
   37   2HB   GLU   5           HB1      GLU   5  20.053   8.006  29.867
   38   1HG   GLU   5           HG2      GLU   5  19.250   6.989  27.988
   39   2HG   GLU   5           HG1      GLU   5  20.509   7.695  26.989
   40    H    GLN   6           HN       GLN   6  18.973   9.315  29.678
   41    HA   GLN   6           HA       GLN   6  18.325  12.040  28.630
   42   1HB   GLN   6           HB2      GLN   6  16.184   9.950  29.045
   43   2HB   GLN   6           HB1      GLN   6  16.095  11.456  28.149
   44   1HG   GLN   6           HG2      GLN   6  17.689   9.008  27.348
   45   2HG   GLN   6           HG1      GLN   6  16.216   9.600  26.578
   46   1HE2  GLN   6          HE22      GLN   6  19.572  10.962  25.096
   47   2HE2  GLN   6          HE21      GLN   6  19.308   9.445  25.809
   48    H    ASN   7           HN       ASN   7  19.463  12.389  30.731
   49    HA   ASN   7           HA       ASN   7  19.413  11.607  33.171
   50   1HB   ASN   7           HB2      ASN   7  19.957  13.986  32.699
   51   2HB   ASN   7           HB1      ASN   7  18.231  14.363  32.801
   52   1HD2  ASN   7          HD22      ASN   7  19.045  12.671  36.328
   53   2HD2  ASN   7          HD21      ASN   7  18.842  11.800  34.885
   54    H    GLY   8           HN       GLY   8  17.949  10.047  33.673
   55   1HA   GLY   8           HA2      GLY   8  16.035   9.512  35.073
   56   2HA   GLY   8           HA1      GLY   8  15.253  11.005  34.511
   57    HA   PRO   9           HA       PRO   9  16.269   8.221  30.384
   58   1HB   PRO   9           HB2      PRO   9  15.629   5.853  32.119
   59   2HB   PRO   9           HB1      PRO   9  16.598   5.922  30.633
   60   1HG   PRO   9           HG2      PRO   9  17.654   5.998  33.178
   61   2HG   PRO   9           HG1      PRO   9  18.465   6.627  31.738
   62   1HD   PRO   9           HD2      PRO   9  17.529   8.150  33.988
   63   2HD   PRO   9           HD1      PRO   9  18.222   8.784  32.479
   64    H    THR  10           HN       THR  10  14.363   8.950  29.426
   65    HA   THR  10           HA       THR  10  11.851   8.991  30.699
   66    HB   THR  10           HB       THR  10  12.033   8.496  27.723
   67    HG1  THR  10           HG1      THR  10  13.172  10.233  27.474
   68   1HG2  THR  10          HG22      THR  10  10.393  10.352  29.475
   69   2HG2  THR  10          HG21      THR  10  10.234  10.200  27.726
   70   3HG2  THR  10          HG23      THR  10   9.832   8.837  28.773
   71    H    THR  11           HN       THR  11  11.425   7.141  31.797
   72    HA   THR  11           HA       THR  11  11.186   4.598  30.255
   73    HB   THR  11           HB       THR  11  11.995   5.159  33.132
   74    HG1  THR  11           HG1      THR  11  13.771   5.404  31.976
   75   1HG2  THR  11          HG22      THR  11  11.440   2.585  31.667
   76   2HG2  THR  11          HG21      THR  11  12.435   2.646  33.121
   77   3HG2  THR  11          HG23      THR  11  10.747   3.150  33.191
   78    H    CYS  12           HN       CYS  12   9.082   4.067  30.112
   79    HA   CYS  12           HA       CYS  12   6.944   5.437  31.242
   80   1HB   CYS  12           HB2      CYS  12   7.008   3.551  29.463
   81   2HB   CYS  12           HB1      CYS  12   6.806   2.459  30.830
   82    H    THR  13           HN       THR  13   6.676   5.831  33.377
   83    HA   THR  13           HA       THR  13   7.652   4.117  35.474
   84    HB   THR  13           HB       THR  13   6.100   5.491  36.935
   85    HG1  THR  13           HG1      THR  13   4.489   6.030  35.572
   86   1HG2  THR  13          HG22      THR  13   8.468   6.148  36.310
   87   2HG2  THR  13          HG21      THR  13   7.769   7.175  35.059
   88   3HG2  THR  13          HG23      THR  13   7.414   7.489  36.757
   89    H    ASN  14           HN       ASN  14   5.160   3.725  33.272
   90    HA   ASN  14           HA       ASN  14   3.471   2.132  35.137
   91   1HB   ASN  14           HB2      ASN  14   3.005   3.240  32.365
   92   2HB   ASN  14           HB1      ASN  14   1.906   2.096  33.137
   93   1HD2  ASN  14          HD22      ASN  14   2.055   5.104  35.745
   94   2HD2  ASN  14          HD21      ASN  14   3.247   3.903  35.610
   95    H    CYS  15           HN       CYS  15   5.371   1.806  32.092
   96    HA   CYS  15           HA       CYS  15   5.263  -1.148  32.542
   97   1HB   CYS  15           HB2      CYS  15   4.656  -1.646  30.324
   98   2HB   CYS  15           HB1      CYS  15   3.562  -0.354  30.804
   99    H    PHE  16           HN       PHE  16   7.322   1.198  32.645
  100    HA   PHE  16           HA       PHE  16   9.603   1.378  32.333
  101   1HB   PHE  16           HB2      PHE  16   9.459  -1.579  31.726
  102   2HB   PHE  16           HB1      PHE  16  10.895  -0.673  32.189
  103    HD1  PHE  16           HD2      PHE  16  11.020   0.402  34.471
  104    HD2  PHE  16           HD1      PHE  16   7.885  -2.334  33.357
  105    HE1  PHE  16           HE2      PHE  16  10.471   0.051  36.870
  106    HE2  PHE  16           HE1      PHE  16   7.341  -2.685  35.756
  107    HZ   PHE  16           HZ       PHE  16   8.633  -1.492  37.510
  108    H    THR  17           HN       THR  17   7.652   0.764  29.677
  109    HA   THR  17           HA       THR  17   9.445   0.014  27.652
  110    HB   THR  17           HB       THR  17   7.181   2.025  27.521
  111    HG1  THR  17           HG1      THR  17   7.059  -0.496  26.387
  112   1HG2  THR  17          HG22      THR  17   8.843   0.728  25.355
  113   2HG2  THR  17          HG21      THR  17   7.242   1.400  25.046
  114   3HG2  THR  17          HG23      THR  17   8.545   2.447  25.607
  115    H    GLN  18           HN       GLN  18  11.179   0.965  26.719
  116    HA   GLN  18           HA       GLN  18  11.861   3.782  27.485
  117   1HB   GLN  18           HB2      GLN  18  13.616   1.560  26.380
  118   2HB   GLN  18           HB1      GLN  18  14.167   3.160  26.870
  119   1HG   GLN  18           HG2      GLN  18  13.525   2.730  29.177
  120   2HG   GLN  18           HG1      GLN  18  12.816   1.178  28.724
  121   1HE2  GLN  18          HE22      GLN  18  16.831   1.182  27.999
  122   2HE2  GLN  18          HE21      GLN  18  15.826   2.331  27.257
  123    H    THR  19           HN       THR  19  11.153   1.621  24.860
  124    HA   THR  19           HA       THR  19  11.962   3.633  22.815
  125    HB   THR  19           HB       THR  19  10.913   0.812  22.416
  126    HG1  THR  19           HG1      THR  19  13.613   1.500  22.206
  127   1HG2  THR  19          HG22      THR  19  11.276   2.845  20.558
  128   2HG2  THR  19          HG21      THR  19  12.812   1.984  20.491
  129   3HG2  THR  19          HG23      THR  19  11.307   1.123  20.186
  130    H    THR  20           HN       THR  20  10.382   4.909  21.886
  131    HA   THR  20           HA       THR  20   7.734   3.850  21.426
  132    HB   THR  20           HB       THR  20   7.341   4.307  23.738
  133    HG1  THR  20           HG1      THR  20   5.697   5.703  23.531
  134   1HG2  THR  20          HG22      THR  20   8.884   6.834  23.173
  135   2HG2  THR  20          HG21      THR  20   7.745   6.775  24.516
  136   3HG2  THR  20          HG23      THR  20   9.109   5.659  24.469
  137    HA   PRO  21           HA       PRO  21   8.012   7.016  18.278
  138   1HB   PRO  21           HB2      PRO  21   5.321   7.386  17.740
  139   2HB   PRO  21           HB1      PRO  21   6.273   6.019  17.134
  140   1HG   PRO  21           HG2      PRO  21   4.452   6.147  19.498
  141   2HG   PRO  21           HG1      PRO  21   4.623   4.871  18.278
  142   1HD   PRO  21           HD2      PRO  21   5.755   4.627  20.708
  143   2HD   PRO  21           HD1      PRO  21   6.564   4.008  19.254
  144    H    VAL  22           HN       VAL  22   6.184   7.511  21.209
  145    HA   VAL  22           HA       VAL  22   6.975  10.287  21.312
  146    HB   VAL  22           HB       VAL  22   5.093  10.458  19.698
  147   1HG1  VAL  22          HG11      VAL  22   3.863   8.473  20.759
  148   2HG1  VAL  22          HG13      VAL  22   3.317   9.607  21.995
  149   3HG1  VAL  22          HG12      VAL  22   2.868   9.858  20.308
  150   1HG2  VAL  22          HG22      VAL  22   5.656  12.274  21.339
  151   2HG2  VAL  22          HG21      VAL  22   3.961  12.270  20.859
  152   3HG2  VAL  22          HG23      VAL  22   4.433  11.615  22.425
  153    H    TRP  23           HN       TRP  23   6.592  11.197  23.313
  154    HA   TRP  23           HA       TRP  23   5.853   9.256  25.455
  155   1HB   TRP  23           HB2      TRP  23   7.368  11.874  25.492
  156   2HB   TRP  23           HB1      TRP  23   6.928  10.988  26.954
  157    HD1  TRP  23           HD1      TRP  23   9.480  11.114  24.250
  158    HE1  TRP  23           HE1      TRP  23  11.126   9.149  24.489
  159    HE3  TRP  23           HE3      TRP  23   6.965   8.290  27.685
  160    HZ2  TRP  23           HZ2      TRP  23  11.349   6.689  25.946
  161    HZ3  TRP  23           HZ3      TRP  23   7.914   6.138  28.481
  162    HH2  TRP  23           HH2      TRP  23  10.103   5.344  27.615
  163    H    ARG  24           HN       ARG  24   4.119   9.561  26.775
  164    HA   ARG  24           HA       ARG  24   2.388  11.957  26.286
  165   1HB   ARG  24           HB2      ARG  24   1.746   9.251  27.511
  166   2HB   ARG  24           HB1      ARG  24   0.604  10.583  27.382
  167   1HG   ARG  24           HG2      ARG  24   1.990   9.491  24.938
  168   2HG   ARG  24           HG1      ARG  24   0.533   8.737  25.583
  169   1HD   ARG  24           HD2      ARG  24  -0.757  10.720  25.267
  170   2HD   ARG  24           HD1      ARG  24   0.673  11.673  24.859
  171    HE   ARG  24           HE       ARG  24   0.755   9.750  22.943
  172   1HH1  ARG  24          HH21      ARG  24  -1.772  11.736  24.198
  173   2HH1  ARG  24          HH22      ARG  24  -2.588  11.882  22.678
  174   1HH2  ARG  24          HH11      ARG  24  -0.298   9.931  20.957
  175   2HH2  ARG  24          HH12      ARG  24  -1.754  10.861  20.844
  176    H    ARG  25           HN       ARG  25   1.073  12.453  28.410
  177    HA   ARG  25           HA       ARG  25   2.778  12.153  30.834
  178   1HB   ARG  25           HB2      ARG  25   1.663  14.821  29.919
  179   2HB   ARG  25           HB1      ARG  25   2.633  14.519  31.360
  180   1HG   ARG  25           HG2      ARG  25   4.377  13.546  29.627
  181   2HG   ARG  25           HG1      ARG  25   3.477  14.527  28.472
  182   1HD   ARG  25           HD2      ARG  25   3.790  16.397  30.361
  183   2HD   ARG  25           HD1      ARG  25   5.174  15.395  30.780
  184    HE   ARG  25           HE       ARG  25   5.296  15.771  27.988
  185   1HH1  ARG  25          HH21      ARG  25   5.308  17.624  30.879
  186   2HH1  ARG  25          HH22      ARG  25   6.179  18.951  30.185
  187   1HH2  ARG  25          HH11      ARG  25   6.421  17.485  27.058
  188   2HH2  ARG  25          HH12      ARG  25   6.808  18.873  28.020
  189    H    ASN  26           HN       ASN  26   1.539  12.849  32.798
  190    HA   ASN  26           HA       ASN  26  -1.415  12.472  32.459
  191   1HB   ASN  26           HB2      ASN  26  -0.012  10.483  33.373
  192   2HB   ASN  26           HB1      ASN  26   0.162  11.456  34.830
  193   1HD2  ASN  26          HD22      ASN  26  -2.968  10.400  36.011
  194   2HD2  ASN  26          HD21      ASN  26  -1.376  10.876  36.358
  195    HA   PRO  27           HA       PRO  27  -1.832  16.362  34.661
  196   1HB   PRO  27           HB2      PRO  27  -3.734  14.819  36.408
  197   2HB   PRO  27           HB1      PRO  27  -3.926  16.430  35.683
  198   1HG   PRO  27           HG2      PRO  27  -5.112  14.323  34.607
  199   2HG   PRO  27           HG1      PRO  27  -4.384  15.574  33.584
  200   1HD   PRO  27           HD2      PRO  27  -3.410  12.811  34.148
  201   2HD   PRO  27           HD1      PRO  27  -3.183  13.818  32.703
  202    H    GLU  28           HN       GLU  28  -0.433  13.627  36.033
  203    HA   GLU  28           HA       GLU  28   0.035  14.943  38.674
  204   1HB   GLU  28           HB2      GLU  28   0.515  12.119  37.688
  205   2HB   GLU  28           HB1      GLU  28   1.076  12.709  39.254
  206   1HG   GLU  28           HG2      GLU  28  -1.249  13.280  39.868
  207   2HG   GLU  28           HG1      GLU  28  -1.806  12.687  38.303
  208    H    GLY  29           HN       GLY  29   1.430  14.333  35.616
  209   1HA   GLY  29           HA2      GLY  29   3.397  15.419  34.813
  210   2HA   GLY  29           HA1      GLY  29   3.935  15.657  36.467
  211    H    GLN  30           HN       GLN  30   2.870  12.446  35.815
  212    HA   GLN  30           HA       GLN  30   5.651  11.495  36.013
  213   1HB   GLN  30           HB2      GLN  30   3.217   9.748  35.616
  214   2HB   GLN  30           HB1      GLN  30   4.738   9.346  36.412
  215   1HG   GLN  30           HG2      GLN  30   4.214  10.948  38.218
  216   2HG   GLN  30           HG1      GLN  30   2.689  11.338  37.422
  217   1HE2  GLN  30          HE22      GLN  30   2.965   7.978  39.664
  218   2HE2  GLN  30          HE21      GLN  30   4.273   9.048  39.504
  219    HA   PRO  31           HA       PRO  31   5.842  11.060  31.539
  220   1HB   PRO  31           HB2      PRO  31   8.074   9.507  31.299
  221   2HB   PRO  31           HB1      PRO  31   8.149  11.222  31.750
  222   1HG   PRO  31           HG2      PRO  31   8.314   8.805  33.491
  223   2HG   PRO  31           HG1      PRO  31   9.254  10.304  33.559
  224   1HD   PRO  31           HD2      PRO  31   7.123   9.800  35.223
  225   2HD   PRO  31           HD1      PRO  31   7.610  11.439  34.739
  226    H    LEU  32           HN       LEU  32   4.945   9.632  30.093
  227    HA   LEU  32           HA       LEU  32   4.738   6.733  30.829
  228   1HB   LEU  32           HB2      LEU  32   2.438   8.501  29.943
  229   2HB   LEU  32           HB1      LEU  32   2.348   6.756  30.147
  230    HG   LEU  32           HG       LEU  32   3.106   8.674  32.371
  231   1HD1  LEU  32          HD11      LEU  32   0.436   7.398  31.713
  232   2HD1  LEU  32          HD13      LEU  32   0.793   8.286  33.194
  233   3HD1  LEU  32          HD12      LEU  32   0.816   9.119  31.640
  234   1HD2  LEU  32          HD21      LEU  32   2.550   5.709  32.195
  235   2HD2  LEU  32          HD23      LEU  32   3.901   6.532  32.973
  236   3HD2  LEU  32          HD22      LEU  32   2.304   6.578  33.709
  237    H    CYS  33           HN       CYS  33   4.548   5.324  29.017
  238    HA   CYS  33           HA       CYS  33   5.584   6.399  26.520
  239   1HB   CYS  33           HB2      CYS  33   5.610   4.154  25.734
  240   2HB   CYS  33           HB1      CYS  33   6.003   4.040  27.444
  241    H    ASN  34           HN       ASN  34   4.206   5.642  24.418
  242    HA   ASN  34           HA       ASN  34   1.791   7.185  24.605
  243   1HB   ASN  34           HB2      ASN  34   1.512   6.829  22.290
  244   2HB   ASN  34           HB1      ASN  34   3.256   6.880  22.538
  245   1HD2  ASN  34          HD22      ASN  34   3.648   3.715  21.100
  246   2HD2  ASN  34          HD21      ASN  34   4.278   5.263  21.399
  247    H    ALA  35           HN       ALA  35   2.382   3.677  24.470
  248    HA   ALA  35           HA       ALA  35  -0.311   2.881  24.132
  249   1HB   ALA  35           HB1      ALA  35   1.857   1.473  24.091
  250   2HB   ALA  35           HB3      ALA  35   1.626   1.324  25.833
  251   3HB   ALA  35           HB2      ALA  35   0.393   0.721  24.724
  252    H    CYS  36           HN       CYS  36   1.474   3.144  27.264
  253    HA   CYS  36           HA       CYS  36  -0.829   2.573  28.856
  254   1HB   CYS  36           HB2      CYS  36   1.591   4.256  29.560
  255   2HB   CYS  36           HB1      CYS  36   0.409   3.643  30.717
  256    H    GLY  37           HN       GLY  37   0.523   5.683  27.756
  257   1HA   GLY  37           HA2      GLY  37  -1.342   7.347  29.125
  258   2HA   GLY  37           HA1      GLY  37  -0.504   7.800  27.638
  259    H    LEU  38           HN       LEU  38  -1.462   5.874  25.886
  260    HA   LEU  38           HA       LEU  38  -4.065   6.935  25.236
  261   1HB   LEU  38           HB2      LEU  38  -2.468   4.605  24.149
  262   2HB   LEU  38           HB1      LEU  38  -4.014   5.104  23.473
  263    HG   LEU  38           HG       LEU  38  -1.632   6.956  23.774
  264   1HD1  LEU  38          HD11      LEU  38  -2.585   5.391  21.356
  265   2HD1  LEU  38          HD13      LEU  38  -1.326   6.625  21.330
  266   3HD1  LEU  38          HD12      LEU  38  -1.078   5.132  22.234
  267   1HD2  LEU  38          HD21      LEU  38  -4.394   7.199  22.599
  268   2HD2  LEU  38          HD23      LEU  38  -3.468   8.373  23.532
  269   3HD2  LEU  38          HD22      LEU  38  -3.077   8.088  21.841
  270    H    PHE  39           HN       PHE  39  -3.052   3.628  26.172
  271    HA   PHE  39           HA       PHE  39  -5.743   2.663  26.399
  272   1HB   PHE  39           HB2      PHE  39  -3.759   1.175  26.132
  273   2HB   PHE  39           HB1      PHE  39  -3.299   1.550  27.797
  274    HD1  PHE  39           HD2      PHE  39  -4.877   0.987  29.689
  275    HD2  PHE  39           HD1      PHE  39  -5.539  -0.352  25.650
  276    HE1  PHE  39           HE2      PHE  39  -6.534  -0.672  30.509
  277    HE2  PHE  39           HE1      PHE  39  -7.192  -2.012  26.473
  278    HZ   PHE  39           HZ       PHE  39  -7.691  -2.174  28.901
  279    H    LEU  40           HN       LEU  40  -3.444   3.662  28.966
  280    HA   LEU  40           HA       LEU  40  -5.184   3.105  31.127
  281   1HB   LEU  40           HB2      LEU  40  -2.704   3.722  31.231
  282   2HB   LEU  40           HB1      LEU  40  -3.213   5.398  31.054
  283    HG   LEU  40           HG       LEU  40  -4.779   4.917  33.075
  284   1HD1  LEU  40          HD12      LEU  40  -2.814   2.609  33.251
  285   2HD1  LEU  40          HD11      LEU  40  -3.734   3.200  34.631
  286   3HD1  LEU  40          HD13      LEU  40  -4.575   2.520  33.244
  287   1HD2  LEU  40          HD23      LEU  40  -1.761   5.088  33.305
  288   2HD2  LEU  40          HD22      LEU  40  -2.905   6.429  33.266
  289   3HD2  LEU  40          HD21      LEU  40  -2.857   5.353  34.661
  290    H    LYS  41           HN       LYS  41  -4.697   6.194  29.388
  291    HA   LYS  41           HA       LYS  41  -6.623   7.674  30.872
  292   1HB   LYS  41           HB2      LYS  41  -4.894   8.595  29.275
  293   2HB   LYS  41           HB1      LYS  41  -5.930   8.065  27.951
  294   1HG   LYS  41           HG2      LYS  41  -7.767   9.462  28.818
  295   2HG   LYS  41           HG1      LYS  41  -6.741   9.987  30.154
  296   1HD   LYS  41           HD2      LYS  41  -5.087  10.776  28.344
  297   2HD   LYS  41           HD1      LYS  41  -6.422  10.574  27.209
  298   1HE   LYS  41           HE2      LYS  41  -6.533  12.282  29.711
  299   2HE   LYS  41           HE1      LYS  41  -6.259  12.902  28.083
  300   1HZ   LYS  41           HZ1      LYS  41  -8.424  11.569  27.592
  301   2HZ   LYS  41           HZ3      LYS  41  -8.687  11.761  29.258
  302   3HZ   LYS  41           HZ2      LYS  41  -8.498  13.127  28.266
  303    H    LEU  42           HN       LEU  42  -6.976   5.795  27.856
  304    HA   LEU  42           HA       LEU  42  -9.765   6.434  27.528
  305   1HB   LEU  42           HB2      LEU  42  -8.071   4.186  26.418
  306   2HB   LEU  42           HB1      LEU  42  -9.758   4.423  25.974
  307    HG   LEU  42           HG       LEU  42  -7.700   6.621  25.698
  308   1HD1  LEU  42          HD11      LEU  42  -8.473   4.453  23.725
  309   2HD1  LEU  42          HD13      LEU  42  -7.651   5.941  23.257
  310   3HD1  LEU  42          HD12      LEU  42  -6.864   4.805  24.351
  311   1HD2  LEU  42          HD23      LEU  42 -10.531   6.556  25.387
  312   2HD2  LEU  42          HD22      LEU  42  -9.446   7.840  24.870
  313   3HD2  LEU  42          HD21      LEU  42  -9.888   6.559  23.750
  314    H    HIS  43           HN       HIS  43  -8.111   3.684  29.085
  315    HA   HIS  43           HA       HIS  43 -10.709   2.415  29.657
  316   1HB   HIS  43           HB2      HIS  43  -7.851   1.642  30.270
  317   2HB   HIS  43           HB1      HIS  43  -9.248   0.683  30.767
  318    HD1  HIS  43           HD1      HIS  43  -7.808   2.186  27.570
  319    HD2  HIS  43           HD2      HIS  43 -10.168  -1.028  28.788
  320    HE1  HIS  43           HE1      HIS  43  -8.293   0.827  25.490
  321    H    GLY  44           HN       GLY  44  -8.155   4.083  31.573
  322   1HA   GLY  44           HA2      GLY  44  -8.419   5.141  33.636
  323   2HA   GLY  44           HA1      GLY  44 -10.145   4.830  33.517
  324    H    VAL  45           HN       VAL  45  -8.255   1.956  33.246
  325    HA   VAL  45           HA       VAL  45  -8.451   1.455  36.188
  326    HB   VAL  45           HB       VAL  45  -9.414  -0.803  35.681
  327   1HG1  VAL  45          HG11      VAL  45 -11.032   1.634  34.887
  328   2HG1  VAL  45          HG13      VAL  45 -11.722   0.065  35.302
  329   3HG1  VAL  45          HG12      VAL  45 -10.832   0.985  36.515
  330   1HG2  VAL  45          HG23      VAL  45  -8.910   0.014  32.968
  331   2HG2  VAL  45          HG22      VAL  45  -9.589  -1.509  33.524
  332   3HG2  VAL  45          HG21      VAL  45 -10.654  -0.160  33.145
  333    H    VAL  46           HN       VAL  46  -7.014  -0.169  36.944
  334    HA   VAL  46           HA       VAL  46  -4.477  -0.284  35.806
  335    HB   VAL  46           HB       VAL  46  -4.177  -2.417  37.147
  336   1HG1  VAL  46          HG11      VAL  46  -5.511  -0.051  38.502
  337   2HG1  VAL  46          HG13      VAL  46  -4.539  -1.274  39.321
  338   3HG1  VAL  46          HG12      VAL  46  -3.792  -0.201  38.137
  339   1HG2  VAL  46          HG21      VAL  46  -6.636  -3.066  36.797
  340   2HG2  VAL  46          HG23      VAL  46  -6.001  -3.267  38.430
  341   3HG2  VAL  46          HG22      VAL  46  -7.016  -1.878  38.044
  342    H    ARG  47           HN       ARG  47  -3.359  -1.983  34.626
  343    HA   ARG  47           HA       ARG  47  -5.112  -3.798  33.026
  344   1HB   ARG  47           HB2      ARG  47  -4.868  -1.811  31.689
  345   2HB   ARG  47           HB1      ARG  47  -3.150  -1.739  32.020
  346   1HG   ARG  47           HG2      ARG  47  -2.869  -2.812  30.033
  347   2HG   ARG  47           HG1      ARG  47  -3.377  -4.262  30.861
  348   1HD   ARG  47           HD2      ARG  47  -5.802  -3.086  30.142
  349   2HD   ARG  47           HD1      ARG  47  -4.753  -2.735  28.782
  350    HE   ARG  47           HE       ARG  47  -4.602  -5.504  29.826
  351   1HH1  ARG  47          HH21      ARG  47  -6.120  -3.343  27.643
  352   2HH1  ARG  47          HH22      ARG  47  -6.852  -4.604  26.709
  353   1HH2  ARG  47          HH11      ARG  47  -5.551  -7.149  28.656
  354   2HH2  ARG  47          HH12      ARG  47  -6.544  -6.762  27.291
  355    HA   PRO  48           HA       PRO  48  -1.742  -6.716  33.948
  356   1HB   PRO  48           HB2      PRO  48  -2.472  -7.754  31.221
  357   2HB   PRO  48           HB1      PRO  48  -2.237  -8.647  32.736
  358   1HG   PRO  48           HG2      PRO  48  -4.676  -8.162  31.768
  359   2HG   PRO  48           HG1      PRO  48  -4.349  -8.157  33.509
  360   1HD   PRO  48           HD2      PRO  48  -4.874  -5.847  31.695
  361   2HD   PRO  48           HD1      PRO  48  -5.184  -6.017  33.437
  362    H    LEU  49           HN       LEU  49   0.017  -5.259  33.712
  363    HA   LEU  49           HA       LEU  49   0.855  -4.040  31.282
  364   1HB   LEU  49           HB2      LEU  49   2.561  -4.892  33.641
  365   2HB   LEU  49           HB1      LEU  49   3.023  -3.717  32.411
  366    HG   LEU  49           HG       LEU  49   0.593  -3.444  34.205
  367   1HD1  LEU  49          HD13      LEU  49   3.390  -2.315  34.421
  368   2HD1  LEU  49          HD12      LEU  49   2.017  -1.636  35.297
  369   3HD1  LEU  49          HD11      LEU  49   2.528  -3.293  35.603
  370   1HD2  LEU  49          HD21      LEU  49   1.857  -1.730  32.065
  371   2HD2  LEU  49          HD23      LEU  49   0.155  -2.109  32.322
  372   3HD2  LEU  49          HD22      LEU  49   0.967  -0.964  33.379
  373    H    SER  50           HN       SER  50   0.841  -7.283  32.152
  374    HA   SER  50           HA       SER  50   3.210  -8.297  30.952
  375   1HB   SER  50           HB2      SER  50   1.443  -9.540  32.363
  376   2HB   SER  50           HB1      SER  50   0.555  -9.733  30.854
  377    HG   SER  50           HG       SER  50   2.045 -11.457  31.397
  378    H    LEU  51           HN       LEU  51   0.593  -6.718  29.468
  379    HA   LEU  51           HA       LEU  51   0.676  -8.134  26.918
  380   1HB   LEU  51           HB2      LEU  51  -0.353  -5.364  27.603
  381   2HB   LEU  51           HB1      LEU  51  -0.685  -6.233  26.106
  382    HG   LEU  51           HG       LEU  51  -1.358  -7.492  28.767
  383   1HD1  LEU  51          HD13      LEU  51  -2.399  -5.226  28.693
  384   2HD1  LEU  51          HD12      LEU  51  -3.172  -5.662  27.166
  385   3HD1  LEU  51          HD11      LEU  51  -3.580  -6.535  28.646
  386   1HD2  LEU  51          HD23      LEU  51  -2.566  -7.699  25.986
  387   2HD2  LEU  51          HD22      LEU  51  -1.470  -8.878  26.706
  388   3HD2  LEU  51          HD21      LEU  51  -3.070  -8.627  27.397
  389    H    LYS  52           HN       LYS  52   2.117  -5.190  28.254
  390    HA   LYS  52           HA       LYS  52   3.270  -3.986  26.063
  391   1HB   LYS  52           HB2      LYS  52   3.528  -3.164  28.339
  392   2HB   LYS  52           HB1      LYS  52   4.529  -4.542  28.762
  393   1HG   LYS  52           HG2      LYS  52   5.418  -2.882  26.426
  394   2HG   LYS  52           HG1      LYS  52   5.560  -2.146  28.015
  395   1HD   LYS  52           HD2      LYS  52   6.714  -4.502  28.607
  396   2HD   LYS  52           HD1      LYS  52   7.028  -4.503  26.879
  397   1HE   LYS  52           HE2      LYS  52   7.901  -2.079  27.267
  398   2HE   LYS  52           HE1      LYS  52   7.972  -2.554  28.961
  399   1HZ   LYS  52           HZ3      LYS  52   9.157  -4.272  26.896
  400   2HZ   LYS  52           HZ2      LYS  52  10.007  -2.921  27.478
  401   3HZ   LYS  52           HZ1      LYS  52   9.536  -4.156  28.546
  402    H    THR  53           HN       THR  53   5.351  -4.184  25.026
  403    HA   THR  53           HA       THR  53   6.823  -6.729  25.342
  404    HB   THR  53           HB       THR  53   5.397  -7.487  23.632
  405    HG1  THR  53           HG1      THR  53   7.157  -7.953  22.611
  406   1HG2  THR  53          HG22      THR  53   5.475  -4.626  22.700
  407   2HG2  THR  53          HG21      THR  53   5.053  -5.905  21.564
  408   3HG2  THR  53          HG23      THR  53   4.078  -5.657  23.011
  409    H    ASP  54           HN       ASP  54   8.910  -6.614  24.031
  410    HA   ASP  54           HA       ASP  54   9.964  -3.849  24.171
  411   1HB   ASP  54           HB2      ASP  54  11.263  -6.551  23.705
  412   2HB   ASP  54           HB1      ASP  54  12.152  -5.029  23.686
  413    H    VAL  55           HN       VAL  55   8.383  -5.652  21.947
  414    HA   VAL  55           HA       VAL  55   9.833  -4.440  19.616
  415    HB   VAL  55           HB       VAL  55   8.164  -6.962  19.844
  416   1HG1  VAL  55          HG11      VAL  55   9.077  -5.412  17.417
  417   2HG1  VAL  55          HG13      VAL  55   8.739  -7.142  17.341
  418   3HG1  VAL  55          HG12      VAL  55   7.461  -6.012  17.788
  419   1HG2  VAL  55          HG22      VAL  55  10.690  -6.874  20.423
  420   2HG2  VAL  55          HG21      VAL  55  10.159  -8.105  19.279
  421   3HG2  VAL  55          HG23      VAL  55  10.939  -6.636  18.694
  422    H    ILE  56           HN       ILE  56   8.671  -3.019  18.400
  423    HA   ILE  56           HA       ILE  56   5.782  -2.619  19.099
  424    HB   ILE  56           HB       ILE  56   7.758  -0.666  17.886
  425   1HG1  ILE  56          HG12      ILE  56   6.487  -0.695  20.643
  426   2HG1  ILE  56          HG11      ILE  56   8.114  -1.280  20.312
  427   1HG2  ILE  56          HG21      ILE  56   4.832  -0.511  18.635
  428   2HG2  ILE  56          HG23      ILE  56   5.831   0.938  18.521
  429   3HG2  ILE  56          HG22      ILE  56   5.590  -0.081  17.102
  430   1HD1  ILE  56          HD13      ILE  56   8.177   1.233  19.142
  431   2HD1  ILE  56          HD12      ILE  56   7.133   1.503  20.534
  432   3HD1  ILE  56          HD11      ILE  56   8.759   0.869  20.764
  433    H    LYS  57           HN       LYS  57   4.322  -2.982  17.504
  434    HA   LYS  57           HA       LYS  57   5.242  -4.036  14.952
  435   1HB   LYS  57           HB2      LYS  57   3.189  -4.809  16.189
  436   2HB   LYS  57           HB1      LYS  57   2.430  -3.270  15.786
  437   1HG   LYS  57           HG2      LYS  57   2.728  -3.751  13.381
  438   2HG   LYS  57           HG1      LYS  57   3.484  -5.294  13.786
  439   1HD   LYS  57           HD2      LYS  57   1.415  -6.008  14.931
  440   2HD   LYS  57           HD1      LYS  57   0.659  -4.467  14.523
  441   1HE   LYS  57           HE2      LYS  57  -0.077  -6.042  12.873
  442   2HE   LYS  57           HE1      LYS  57   1.122  -5.015  12.087
  443   1HZ   LYS  57           HZ3      LYS  57   2.263  -7.299  13.400
  444   2HZ   LYS  57           HZ2      LYS  57   1.180  -7.720  12.159
  445   3HZ   LYS  57           HZ1      LYS  57   2.510  -6.717  11.826
  446    H    LYS  58           HN       LYS  58   5.723  -2.814  13.208
  447    HA   LYS  58           HA       LYS  58   5.107   0.055  13.204
  448   1HB   LYS  58           HB2      LYS  58   6.537  -1.745  11.232
  449   2HB   LYS  58           HB1      LYS  58   6.293  -0.018  10.968
  450   1HG   LYS  58           HG2      LYS  58   7.496   0.474  13.069
  451   2HG   LYS  58           HG1      LYS  58   7.742  -1.254  13.328
  452   1HD   LYS  58           HD2      LYS  58   9.008  -1.401  11.221
  453   2HD   LYS  58           HD1      LYS  58   8.763   0.323  10.942
  454   1HE   LYS  58           HE2      LYS  58  10.017   0.872  12.950
  455   2HE   LYS  58           HE1      LYS  58  10.170  -0.836  13.366
  456   1HZ   LYS  58           HZ1      LYS  58  11.066  -0.415  10.728
  457   2HZ   LYS  58           HZ3      LYS  58  11.842   0.686  11.758
  458   3HZ   LYS  58           HZ2      LYS  58  11.939  -0.980  12.072
  459    H    ARG  59           HN       ARG  59   3.238   0.850  12.382
  460    HA   ARG  59           HA       ARG  59   1.556  -0.894  10.668
  461   1HB   ARG  59           HB2      ARG  59   0.846   1.916  11.531
  462   2HB   ARG  59           HB1      ARG  59  -0.227   0.584  11.133
  463   1HG   ARG  59           HG2      ARG  59   1.509  -0.035  13.442
  464   2HG   ARG  59           HG1      ARG  59   0.516   1.390  13.706
  465   1HD   ARG  59           HD2      ARG  59  -0.449  -1.375  12.962
  466   2HD   ARG  59           HD1      ARG  59  -0.699  -0.529  14.486
  467    HE   ARG  59           HE       ARG  59  -1.775   1.146  12.511
  468   1HH1  ARG  59          HH21      ARG  59  -2.175  -2.063  13.694
  469   2HH1  ARG  59          HH22      ARG  59  -3.838  -2.174  13.223
  470   1HH2  ARG  59          HH11      ARG  59  -3.938   1.023  11.873
  471   2HH2  ARG  59          HH12      ARG  59  -4.838  -0.421  12.192
  472    H    ASN  60           HN       ASN  60   0.394   0.507   8.846
  473    HA   ASN  60           HA       ASN  60   2.521   1.414   7.098
  474   1HB   ASN  60           HB2      ASN  60  -0.401   2.016   6.601
  475   2HB   ASN  60           HB1      ASN  60   0.864   1.630   5.436
  476   1HD2  ASN  60          HD22      ASN  60  -1.119  -1.440   5.630
  477   2HD2  ASN  60          HD21      ASN  60  -1.235   0.116   4.962
  478    H    ARG  61           HN       ARG  61   1.506   3.646   5.909
  479    HA   ARG  61           HA       ARG  61   0.889   5.650   7.975
  480   1HB   ARG  61           HB2      ARG  61   3.470   5.710   6.384
  481   2HB   ARG  61           HB1      ARG  61   2.795   7.143   7.159
  482   1HG   ARG  61           HG2      ARG  61   2.724   5.762   9.320
  483   2HG   ARG  61           HG1      ARG  61   3.721   4.582   8.478
  484   1HD   ARG  61           HD2      ARG  61   4.507   7.490   8.771
  485   2HD   ARG  61           HD1      ARG  61   4.972   6.257   9.918
  486    HE   ARG  61           HE       ARG  61   5.517   5.807   6.991
  487   1HH1  ARG  61          HH21      ARG  61   6.711   6.575  10.118
  488   2HH1  ARG  61          HH22      ARG  61   8.372   6.525   9.631
  489   1HH2  ARG  61          HH11      ARG  61   7.655   5.762   6.334
  490   2HH2  ARG  61          HH12      ARG  61   8.906   6.070   7.492
  491    H    ASN  62           HN       ASN  62  -0.400   7.221   7.129
  492    HA   ASN  62           HA       ASN  62  -1.322   6.800   4.409
  493   1HB   ASN  62           HB2      ASN  62  -2.409   7.932   6.689
  494   2HB   ASN  62           HB1      ASN  62  -2.048   9.366   5.738
  495   1HD2  ASN  62          HD22      ASN  62  -5.463   8.049   4.832
  496   2HD2  ASN  62          HD21      ASN  62  -4.739   8.493   6.302
  497    H    SER  63           HN       SER  63   0.490   7.139   3.096
  498    HA   SER  63           HA       SER  63   2.339   9.251   3.289
  499   1HB   SER  63           HB2      SER  63   2.601   7.314   1.750
  500   2HB   SER  63           HB1      SER  63   1.295   7.948   0.752
  501    HG   SER  63           HG       SER  63   2.651   9.924   0.681
  502    H    ALA  64           HN       ALA  64   1.118  11.112   3.895
  503    HA   ALA  64           HA       ALA  64  -1.057  12.191   2.399
  504   1HB   ALA  64           HB3      ALA  64  -0.170  12.875   4.739
  505   2HB   ALA  64           HB2      ALA  64   0.979  13.881   3.860
  506   3HB   ALA  64           HB1      ALA  64  -0.753  14.163   3.685
  507    H    ASN  65           HN       ASN  65   0.489  14.876   2.140
  508    HA   ASN  65           HA       ASN  65   1.612  16.033   0.470
  509   1HB   ASN  65           HB2      ASN  65   3.566  15.123  -0.333
  510   2HB   ASN  65           HB1      ASN  65   3.253  14.000   0.976
  511   1HD2  ASN  65          HD22      ASN  65   4.062  11.826  -1.849
  512   2HD2  ASN  65          HD21      ASN  65   4.849  12.854  -0.752
  513    H    SER  66           HN       SER  66   2.183  15.202  -2.192
  514    HA   SER  66           HA       SER  66  -0.566  14.645  -3.263
  515   1HB   SER  66           HB2      SER  66  -0.505  16.708  -4.226
  516   2HB   SER  66           HB1      SER  66   1.106  16.983  -3.574
  517    HG   SER  66           HG       SER  66   1.891  16.589  -5.471
  518   1H5*    C 101           H5'      CYT 101  11.405  22.600  12.677
  519   2H5*    C 101          H5''      CYT 101  11.806  20.871  12.668
  520    H4*    C 101           H4'      CYT 101  11.663  21.618  14.965
  521    H3*    C 101           H3'      CYT 101   9.929  19.559  13.917
  522   1H2*    C 101           H2'      CYT 101   7.905  20.140  14.763
  523   2H2*    C 101          H2''      CYT 101   8.630  20.207  16.394
  524    H1*    C 101           H1'      CYT 101   8.496  22.473  16.359
  525   1H4     C 101           HN'      CYT 101   3.605  24.372  12.690
  526   2H4     C 101          HN''      CYT 101   4.277  23.584  11.280
  527    H5     C 101           H5       CYT 101   6.350  22.340  11.315
  528    H6     C 101           H6       CYT 101   8.219  21.592  12.729
  529    H5T    C 101           H5T      CYT 101  10.173  21.055  11.258
  530   1H5*    A 102           H5'      ADE 102  10.055  20.034  18.344
  531   2H5*    A 102          H5''      ADE 102  10.546  18.492  19.074
  532    H4*    A 102           H4'      ADE 102   8.946  19.510  20.547
  533    H3*    A 102           H3'      ADE 102   8.363  16.990  19.242
  534   1H2*    A 102           H2'      ADE 102   6.209  17.296  18.597
  535   2H2*    A 102          H2''      ADE 102   5.798  17.696  20.289
  536    H1*    A 102           H1'      ADE 102   5.589  19.895  19.751
  537    H8     A 102           H8       ADE 102   7.111  18.427  16.465
  538   1H6     A 102           HN'      ADE 102   3.685  20.116  13.456
  539   2H6     A 102          HN''      ADE 102   2.225  21.048  13.701
  540    H2     A 102           H2       ADE 102   1.912  21.886  18.127
  541   1H5*    G 103           H5'      GUA 103   5.860  18.370  22.750
  542   2H5*    G 103          H5''      GUA 103   5.853  17.073  23.962
  543    H4*    G 103           H4'      GUA 103   3.696  18.179  23.989
  544    H3*    G 103           H3'      GUA 103   3.978  15.375  23.457
  545   1H2*    G 103           H2'      GUA 103   2.822  15.173  21.506
  546   2H2*    G 103          H2''      GUA 103   1.373  15.655  22.428
  547    H1*    G 103           H1'      GUA 103   1.375  17.735  21.510
  548    H8     G 103           H8       GUA 103   4.398  15.886  19.851
  549    H1     G 103           H1       GUA 103   0.130  18.498  15.809
  550   1H2     G 103           HN'      GUA 103  -1.474  19.616  18.718
  551   2H2     G 103          HN''      GUA 103  -1.468  19.557  16.969
  552   1H5*    T 104           H5'      THY 104  -0.044  17.301  24.673
  553   2H5*    T 104          H5''      THY 104  -0.804  16.296  25.923
  554    H4*    T 104           H4'      THY 104  -2.512  17.398  24.569
  555    H3*    T 104           H3'      THY 104  -2.311  14.492  24.801
  556   1H2*    T 104           H2'      THY 104  -2.863  13.880  22.685
  557   2H2*    T 104          H2''      THY 104  -4.339  14.875  22.806
  558    H1*    T 104           H1'      THY 104  -3.432  16.496  21.497
  559    H3     T 104           H3       THY 104  -1.645  14.958  17.645
  560   1H5M    T 104           H51      THY 104   1.977  13.058  19.953
  561   2H5M    T 104           H52      THY 104   0.854  11.898  20.699
  562   3H5M    T 104           H53      THY 104   1.530  13.230  21.668
  563    H6     T 104           H6       THY 104  -0.507  14.281  22.273
  564   1H5*    G 105           H5'      GUA 105  -6.257  16.344  23.436
  565   2H5*    G 105          H5''      GUA 105  -7.481  15.741  24.572
  566    H4*    G 105           H4'      GUA 105  -8.441  15.960  22.331
  567    H3*    G 105           H3'      GUA 105  -8.532  13.570  23.871
  568   1H2*    G 105           H2'      GUA 105  -7.497  12.078  22.485
  569   2H2*    G 105          H2''      GUA 105  -8.898  12.292  21.408
  570    H1*    G 105           H1'      GUA 105  -7.708  13.519  19.931
  571    H8     G 105           H8       GUA 105  -5.149  12.643  22.749
  572    H1     G 105           H1       GUA 105  -3.442  10.981  16.774
  573   1H2     G 105           HN'      GUA 105  -5.029  11.619  15.326
  574   2H2     G 105          HN''      GUA 105  -6.484  12.445  15.836
  575   1H5*    A 106           H5'      ADE 106 -10.450  13.891  19.890
  576   2H5*    A 106          H5''      ADE 106 -12.196  13.612  20.021
  577    H4*    A 106           H4'      ADE 106 -11.638  12.898  17.842
  578    H3*    A 106           H3'      ADE 106 -12.285  10.814  19.790
  579   1H2*    A 106           H2'      ADE 106 -10.818   9.207  19.145
  580   2H2*    A 106          H2''      ADE 106 -11.409   9.357  17.470
  581    H1*    A 106           H1'      ADE 106  -9.539  10.496  16.858
  582    H8     A 106           H8       ADE 106  -9.094  10.171  20.713
  583   1H6     A 106           HN'      ADE 106  -3.678   7.521  19.358
  584   2H6     A 106          HN''      ADE 106  -4.746   8.034  20.645
  585    H2     A 106           H2       ADE 106  -5.684   8.587  15.463
  586   1H5*    T 107           H5'      THY 107 -12.576  10.441  15.468
  587   2H5*    T 107          H5''      THY 107 -14.046   9.674  14.836
  588    H4*    T 107           H4'      THY 107 -12.184   9.097  13.403
  589    H3*    T 107           H3'      THY 107 -13.623   7.030  14.915
  590   1H2*    T 107           H2'      THY 107 -11.867   5.665  15.397
  591   2H2*    T 107          H2''      THY 107 -11.482   5.610  13.656
  592    H1*    T 107           H1'      THY 107  -9.771   7.091  13.877
  593    H3     T 107           H3       THY 107  -6.739   5.534  16.832
  594   1H5M    T 107           H51      THY 107 -11.394   6.216  19.533
  595   2H5M    T 107           H52      THY 107 -10.026   7.097  20.257
  596   3H5M    T 107           H53      THY 107 -10.016   5.320  20.216
  597    H6     T 107           H6       THY 107 -11.299   7.021  17.313
  598   1H5*    A 108           H5'      ADE 108 -11.402   6.188  11.120
  599   2H5*    A 108          H5''      ADE 108 -12.377   5.215  10.000
  600    H4*    A 108           H4'      ADE 108 -10.030   4.596   9.800
  601    H3*    A 108           H3'      ADE 108 -12.101   2.701  10.539
  602   1H2*    A 108           H2'      ADE 108 -11.070   1.537  12.191
  603   2H2*    A 108          H2''      ADE 108  -9.720   1.206  11.069
  604    H1*    A 108           H1'      ADE 108  -8.398   2.700  12.158
  605    H8     A 108           H8       ADE 108 -11.857   3.328  13.871
  606   1H6     A 108           HN'      ADE 108  -8.829   2.124  19.136
  607   2H6     A 108          HN''      ADE 108 -10.371   2.555  18.432
  608    H2     A 108           H2       ADE 108  -5.877   1.760  15.742
  609   1H5*    G 109           H5'      GUA 109  -8.061   1.539   8.802
  610   2H5*    G 109          H5''      GUA 109  -8.336   0.446   7.430
  611    H4*    G 109           H4'      GUA 109  -6.201  -0.088   8.442
  612    H3*    G 109           H3'      GUA 109  -8.374  -2.018   8.334
  613   1H2*    G 109           H2'      GUA 109  -8.185  -3.033  10.355
  614   2H2*    G 109          H2''      GUA 109  -6.440  -3.273  10.059
  615    H1*    G 109           H1'      GUA 109  -5.964  -1.646  11.568
  616    H8     G 109           H8       GUA 109  -9.802  -1.141  11.054
  617    H1     G 109           H1       GUA 109  -7.835  -1.533  17.163
  618   1H2     G 109           HN'      GUA 109  -4.638  -1.905  15.801
  619   2H2     G 109          HN''      GUA 109  -5.626  -1.820  17.242
  620   1H5*    A 110           H5'      ADE 110  -4.118  -3.272   8.965
  621   2H5*    A 110          H5''      ADE 110  -3.671  -4.579   7.849
  622    H4*    A 110           H4'      ADE 110  -2.535  -4.929   9.960
  623    H3*    A 110           H3'      ADE 110  -4.439  -6.857   8.902
  624   1H2*    A 110           H2'      ADE 110  -5.511  -7.538  10.782
  625   2H2*    A 110          H2''      ADE 110  -3.940  -7.777  11.595
  626    H1*    A 110           H1'      ADE 110  -4.336  -5.921  12.848
  627    H8     A 110           H8       ADE 110  -7.050  -5.743  10.046
  628   1H6     A 110           HN'      ADE 110 -10.954  -4.462  14.680
  629   2H6     A 110          HN''      ADE 110 -10.808  -4.735  12.959
  630    H2     A 110           H2       ADE 110  -6.822  -4.856  16.443
  631   1H5*    G 111           H5'      GUA 111  -1.524  -8.063  12.081
  632   2H5*    G 111          H5''      GUA 111  -0.616  -9.484  11.526
  633    H4*    G 111           H4'      GUA 111  -0.922  -9.659  13.917
  634    H3*    G 111           H3'      GUA 111  -1.995 -11.633  12.097
  635   1H2*    G 111           H2'      GUA 111  -4.082 -11.957  12.928
  636   2H2*    G 111          H2''      GUA 111  -3.355 -12.321  14.517
  637    H1*    G 111           H1'      GUA 111  -4.064 -10.317  15.325
  638    H8     G 111           H8       GUA 111  -4.813  -9.949  11.505
  639    H1     G 111           H1       GUA 111  -9.756  -8.794  15.455
  640   1H2     G 111           HN'      GUA 111  -7.469  -9.489  18.018
  641   2H2     G 111          HN''      GUA 111  -9.105  -9.045  17.584
  642   1H5*    A 112           H5'      ADE 112  -1.839 -12.515  16.526
  643   2H5*    A 112          H5''      ADE 112  -0.895 -14.005  16.728
  644    H4*    A 112           H4'      ADE 112  -2.597 -13.958  18.436
  645    H3*    A 112           H3'      ADE 112  -2.550 -16.040  16.414
  646   1H2*    A 112           H2'      ADE 112  -4.755 -16.234  15.915
  647   2H2*    A 112          H2''      ADE 112  -5.098 -16.454  17.652
  648    H1*    A 112           H1'      ADE 112  -5.971 -14.361  17.776
  649    H8     A 112           H8       ADE 112  -4.402 -14.402  14.202
  650   1H6     A 112           HN'      ADE 112  -8.383 -12.937  11.821
  651   2H6     A 112          HN''      ADE 112 -10.006 -12.529  12.333
  652    H2     A 112           H2       ADE 112 -10.148 -13.030  16.819
  653   1H5*    C 113           H5'      CYT 113  -5.011 -16.712  20.274
  654   2H5*    C 113          H5''      CYT 113  -4.654 -18.358  20.836
  655    H4*    C 113           H4'      CYT 113  -7.034 -17.813  21.129
  656    H3*    C 113           H3'      CYT 113  -6.067 -20.095  19.578
  657   1H2*    C 113           H2'      CYT 113  -7.568 -20.080  17.874
  658   2H2*    C 113          H2''      CYT 113  -8.888 -20.097  19.075
  659    H1*    C 113           H1'      CYT 113  -9.319 -17.890  18.740
  660   1H4     C 113           HN'      CYT 113  -7.023 -17.257  12.485
  661   2H4     C 113          HN''      CYT 113  -8.721 -16.834  12.458
  662    H5     C 113           H5       CYT 113  -5.854 -17.934  14.492
  663    H6     C 113           H6       CYT 113  -6.091 -18.387  16.891
  664    H3T    C 113           H3T      CYT 113  -6.803 -20.643  21.485
  665   1H5*    G 114           H5'      GUA 114 -18.425 -16.838   9.612
  666   2H5*    G 114          H5''      GUA 114 -19.185 -15.314   9.112
  667    H4*    G 114           H4'      GUA 114 -19.348 -15.585  11.540
  668    H3*    G 114           H3'      GUA 114 -18.183 -13.300  10.260
  669   1H2*    G 114           H2'      GUA 114 -16.180 -13.121  11.310
  670   2H2*    G 114          H2''      GUA 114 -17.069 -12.931  12.844
  671    H1*    G 114           H1'      GUA 114 -16.460 -15.016  13.502
  672    H8     G 114           H8       GUA 114 -15.123 -14.764   9.837
  673    H1     G 114           H1       GUA 114 -10.853 -16.669  14.250
  674   1H2     G 114           HN'      GUA 114 -11.844 -16.823  16.254
  675   2H2     G 114          HN''      GUA 114 -13.538 -16.457  16.492
  676    H5T    G 114           H5T      GUA 114 -17.342 -15.105   8.111
  677   1H5*    T 115           H5'      THY 115 -18.941 -13.300  14.644
  678   2H5*    T 115          H5''      THY 115 -19.927 -11.901  15.114
  679    H4*    T 115           H4'      THY 115 -18.432 -12.413  16.934
  680    H3*    T 115           H3'      THY 115 -18.199  -9.875  15.489
  681   1H2*    T 115           H2'      THY 115 -15.941  -9.614  15.524
  682   2H2*    T 115          H2''      THY 115 -15.958  -9.885  17.284
  683    H1*    T 115           H1'      THY 115 -15.164 -11.985  17.057
  684    H3     T 115           H3       THY 115 -11.464 -12.316  14.492
  685   1H5M    T 115           H51      THY 115 -14.086 -11.432  10.591
  686   2H5M    T 115           H52      THY 115 -14.004  -9.754  11.174
  687   3H5M    T 115           H53      THY 115 -15.536 -10.653  11.271
  688    H6     T 115           H6       THY 115 -15.993 -10.966  13.540
  689   1H5*    C 116           H5'      CYT 116 -16.810 -10.495  19.809
  690   2H5*    C 116          H5''      CYT 116 -17.339  -9.114  20.790
  691    H4*    C 116           H4'      CYT 116 -15.191  -9.927  21.601
  692    H3*    C 116           H3'      CYT 116 -15.543  -7.205  20.586
  693   1H2*    C 116           H2'      CYT 116 -13.531  -6.881  19.586
  694   2H2*    C 116          H2''      CYT 116 -12.709  -7.456  21.059
  695    H1*    C 116           H1'      CYT 116 -12.223  -9.435  20.057
  696   1H4     C 116           HN'      CYT 116 -11.224  -8.419  13.815
  697   2H4     C 116          HN''      CYT 116 -12.841  -7.788  13.596
  698    H5     C 116           H5       CYT 116 -14.443  -7.591  15.395
  699    H6     C 116           H6       CYT 116 -14.820  -7.961  17.795
  700   1H5*    T 117           H5'      THY 117 -12.164  -8.055  23.423
  701   2H5*    T 117          H5''      THY 117 -12.035  -6.791  24.662
  702    H4*    T 117           H4'      THY 117  -9.816  -7.516  23.833
  703    H3*    T 117           H3'      THY 117 -10.773  -4.747  23.824
  704   1H2*    T 117           H2'      THY 117  -9.846  -4.014  21.888
  705   2H2*    T 117          H2''      THY 117  -8.266  -4.638  22.431
  706    H1*    T 117           H1'      THY 117  -8.415  -6.420  21.037
  707    H3     T 117           H3       THY 117  -9.398  -5.222  16.803
  708   1H5M    T 117           H51      THY 117 -13.339  -3.046  18.350
  709   2H5M    T 117           H52      THY 117 -13.645  -3.835  19.914
  710   3H5M    T 117           H53      THY 117 -14.028  -4.684  18.396
  711    H6     T 117           H6       THY 117 -11.885  -4.994  20.922
  712   1H5*    C 118           H5'      CYT 118  -6.831  -5.668  23.975
  713   2H5*    C 118          H5''      CYT 118  -5.770  -5.377  25.367
  714    H4*    C 118           H4'      CYT 118  -4.290  -5.311  23.552
  715    H3*    C 118           H3'      CYT 118  -4.920  -2.752  24.756
  716   1H2*    C 118           H2'      CYT 118  -5.253  -1.473  22.899
  717   2H2*    C 118          H2''      CYT 118  -3.615  -1.920  22.357
  718    H1*    C 118           H1'      CYT 118  -4.424  -3.347  20.802
  719   1H4     C 118           HN'      CYT 118  -9.607  -0.658  18.189
  720   2H4     C 118          HN''      CYT 118 -10.445  -0.633  19.724
  721    H5     C 118           H5       CYT 118  -9.462  -1.419  21.787
  722    H6     C 118           H6       CYT 118  -7.467  -2.441  22.798
  723   1H5*    T 119           H5'      THY 119  -1.159  -3.293  22.083
  724   2H5*    T 119          H5''      THY 119   0.176  -2.291  22.688
  725    H4*    T 119           H4'      THY 119  -0.029  -2.267  20.203
  726    H3*    T 119           H3'      THY 119   0.108   0.082  21.937
  727   1H2*    T 119           H2'      THY 119  -1.393   1.416  20.878
  728   2H2*    T 119          H2''      THY 119  -0.433   1.230  19.387
  729    H1*    T 119           H1'      THY 119  -1.891  -0.284  18.503
  730    H3     T 119           H3       THY 119  -6.071   1.395  18.199
  731   1H5M    T 119           H51      THY 119  -4.976   0.781  23.476
  732   2H5M    T 119           H52      THY 119  -6.613   1.149  22.884
  733   3H5M    T 119           H53      THY 119  -5.407   2.449  23.027
  734    H6     T 119           H6       THY 119  -3.215   0.398  21.948
  735   1H5*    A 120           H5'      ADE 120   1.440   0.087  17.643
  736   2H5*    A 120          H5''      ADE 120   3.075   0.768  17.546
  737    H4*    A 120           H4'      ADE 120   1.955   1.229  15.479
  738    H3*    A 120           H3'      ADE 120   2.740   3.426  17.243
  739   1H2*    A 120           H2'      ADE 120   1.052   4.894  16.860
  740   2H2*    A 120          H2''      ADE 120   1.199   4.639  15.104
  741    H1*    A 120           H1'      ADE 120  -0.712   3.419  15.129
  742    H8     A 120           H8       ADE 120   0.095   3.509  18.944
  743   1H6     A 120           HN'      ADE 120  -4.200   5.263  20.404
  744   2H6     A 120          HN''      ADE 120  -5.644   5.760  19.553
  745    H2     A 120           H2       ADE 120  -4.893   5.103  15.155
  746   1H5*    T 121           H5'      THY 121   2.020   3.782  12.848
  747   2H5*    T 121          H5''      THY 121   3.096   4.901  11.986
  748    H4*    T 121           H4'      THY 121   0.767   5.083  11.191
  749    H3*    T 121           H3'      THY 121   2.322   7.336  12.276
  750   1H2*    T 121           H2'      THY 121   0.670   8.447  13.366
  751   2H2*    T 121          H2''      THY 121  -0.297   8.434  11.868
  752    H1*    T 121           H1'      THY 121  -1.620   6.754  12.623
  753    H3     T 121           H3       THY 121  -3.485   7.849  16.580
  754   1H5M    T 121           H51      THY 121   0.820   8.540  18.446
  755   2H5M    T 121           H52      THY 121   1.906   7.689  17.321
  756   3H5M    T 121           H53      THY 121   0.962   6.771  18.522
  757    H6     T 121           H6       THY 121   1.066   6.959  15.258
  758   1H5*    C 122           H5'      CYT 122  -1.245   8.153   9.263
  759   2H5*    C 122          H5''      CYT 122  -0.535   9.326   8.136
  760    H4*    C 122           H4'      CYT 122  -2.925   9.786   8.562
  761    H3*    C 122           H3'      CYT 122  -0.777  11.713   8.898
  762   1H2*    C 122           H2'      CYT 122  -1.391  12.706  10.844
  763   2H2*    C 122          H2''      CYT 122  -2.974  13.075  10.109
  764    H1*    C 122           H1'      CYT 122  -3.990  11.440  11.314
  765   1H4     C 122           HN'      CYT 122   0.231  11.009  16.495
  766   2H4     C 122          HN''      CYT 122  -1.346  11.395  17.145
  767    H5     C 122           H5       CYT 122   0.663  10.732  14.133
  768    H6     C 122           H6       CYT 122  -0.343  10.773  11.889
  769   1H5*    A 123           H5'      ADE 123  -4.963  13.285   8.733
  770   2H5*    A 123          H5''      ADE 123  -5.065  14.486   7.431
  771    H4*    A 123           H4'      ADE 123  -6.466  15.232   9.246
  772    H3*    A 123           H3'      ADE 123  -4.195  16.789   8.372
  773   1H2*    A 123           H2'      ADE 123  -3.223  17.352  10.346
  774   2H2*    A 123          H2''      ADE 123  -4.776  18.059  10.863
  775    H1*    A 123           H1'      ADE 123  -5.140  16.331  12.282
  776    H8     A 123           H8       ADE 123  -1.962  15.175  10.317
  777   1H6     A 123           HN'      ADE 123   0.500  14.377  15.949
  778   2H6     A 123          HN''      ADE 123   0.788  14.259  14.227
  779    H2     A 123           H2       ADE 123  -3.738  15.838  16.491
  780   1H5*    C 124           H5'      CYT 124  -7.178  18.666  11.263
  781   2H5*    C 124          H5''      CYT 124  -7.651  20.245  10.606
  782    H4*    C 124           H4'      CYT 124  -7.469  20.437  13.007
  783    H3*    C 124           H3'      CYT 124  -5.677  21.948  11.246
  784   1H2*    C 124           H2'      CYT 124  -3.779  21.882  12.493
  785   2H2*    C 124          H2''      CYT 124  -4.700  22.498  13.889
  786    H1*    C 124           H1'      CYT 124  -4.771  20.441  14.853
  787   1H4     C 124           HN'      CYT 124   0.940  17.712  13.915
  788   2H4     C 124          HN''      CYT 124   0.773  17.809  12.177
  789    H5     C 124           H5       CYT 124  -1.167  18.744  11.079
  790    H6     C 124           H6       CYT 124  -3.355  19.806  11.432
  791   1H5*    T 125           H5'      THY 125  -6.499  23.403  15.476
  792   2H5*    T 125          H5''      THY 125  -6.936  25.121  15.385
  793    H4*    T 125           H4'      THY 125  -5.637  24.674  17.409
  794    H3*    T 125           H3'      THY 125  -4.775  26.576  15.355
  795   1H2*    T 125           H2'      THY 125  -2.529  26.240  15.426
  796   2H2*    T 125          H2''      THY 125  -2.568  26.469  17.193
  797    H1*    T 125           H1'      THY 125  -2.364  24.239  17.563
  798    H3     T 125           H3       THY 125   0.967  22.160  15.331
  799   1H5M    T 125           H51      THY 125  -2.607  23.689  11.607
  800   2H5M    T 125           H52      THY 125  -1.060  22.916  11.185
  801   3H5M    T 125           H53      THY 125  -1.133  24.673  11.458
  802    H6     T 125           H6       THY 125  -2.960  24.541  13.866
  803   1H5*    G 126           H5'      GUA 126  -3.266  26.998  19.606
  804   2H5*    G 126          H5''      GUA 126  -3.687  28.639  20.137
  805    H4*    G 126           H4'      GUA 126  -1.614  28.075  21.194
  806    H3*    G 126           H3'      GUA 126  -1.733  30.231  19.273
  807   1H2*    G 126           H2'      GUA 126   0.104  29.823  18.003
  808   2H2*    G 126          H2''      GUA 126   1.090  29.883  19.491
  809    H1*    G 126           H1'      GUA 126   1.356  27.624  19.451
  810    H8     G 126           H8       GUA 126  -1.190  28.273  16.556
  811    H1     G 126           H1       GUA 126   3.988  24.781  15.018
  812   1H2     G 126           HN'      GUA 126   4.855  25.161  18.393
  813   2H2     G 126          HN''      GUA 126   5.275  24.497  16.830
  814    H3T    G 126           H3T      GUA 126  -0.020  30.950  20.858
   
  No H/Q in entry =         814