*HEADER    TOXIN                                   29-MAR-13   2M6F              
*TITLE     NMR SOLUTION STRUCTURE OF TRANS (MAJOR) FORM OF IN936 IN METHANOL     
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CONTRYPHAN-IN;                                             
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: CONUS INSCRIPTUS;                               
*SOURCE   4 ORGANISM_COMMON: ENGRAVED CONE;                                      
*SOURCE   5 ORGANISM_TAXID: 257329                                               
*KEYWDS    TRANS IN936, METHANOL, TOXIN                                          
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    R.SONTI                                                               
*REVDAT   1   30-OCT-13 2M6F    0                                                


 
   2   CYSS PHI    -150.0   -90.0
   4   DLE  PHI      90.0   150.0 
   5   TYR  PHI     -150.0  -90.0
   5   TYR  CHI1    -90.0   -30.0  
   7   TRP  PHI     -150.0  -90.0
   7   TRP  CHI1     30.0    90.0    
   8   CYSS PHI     -150.0  -90.0
   8   CYSS CHI1     -90.0  -30.0
 
  5 TYR  O       8 CYSS N       3.20 
  2 CYSS O  5 TYR  H       2.20 
  2 CYSS O  5 TYR  N       3.20

  2 CYSS SG      8 CYSS SG      2.10 
  2 CYSS SG      8 CYSS CB      3.10 
  2 CYSS CB      8 CYSS SG      3.10 
  2 CYSS CB      8 CYSS CB      4.50

  1 GLY  H       1 GLY  QA      3.00 
  1 GLY  QA      2 CYSS H       2.40 
  2 CYSS H       2 CYSS QB      3.00 
  2 CYSS H       2 CYSS HA      3.00
  2 CYSS H       3 VAL  H       4.00
  2 CYSS HA      3 VAL  H       2.40
  2 CYSS QB      5 TYR  QD      4.00
  2 CYSS HA      5 TYR  QD      4.00
  2 CYSS HA      5 TYR  QE      5.00
  3 VAL  H       3 VAL  HA      3.00
  3 VAL  H       3 VAL  HB      3.50
  3 VAL  H       3 VAL  QQG     3.50
  3 VAL  HA      4 DLE  H       2.40  
  3 VAL  HA      3 VAL  HB      2.50
  3 VAL  HA      3 VAL  QQG     3.00 
  4 DLE  H       4 DLE  HA      3.00 
  4 DLE  HA      5 TYR  H       3.00 
  4 DLE  H       5 TYR  H       3.50
  4 DLE  HA      4 DLE  QB      3.00
  4 DLE  HA      4 DLE  HG      2.40
  4 DLE  HA      4 DLE  QQD     3.00
  4 DLE  HA      5 TYR  QD      4.50
  4 DLE  H       4 DLE  QB      3.50  
  4 DLE  H       4 DLE  HG      3.50 
  4 DLE  H       3 VAL  HB      3.50
  4 DLE  H       3 VAL  QQG     5.00
  4 DLE  HG      3 VAL  HB      3.50
  5 TYR  H       5 TYR  HA      3.00 
  5 TYR  QD      5 TYR  HA      3.00   
  5 TYR  QD      5 TYR  QB      3.50
  5 TYR  HA      5 TYR  QB      3.50
  5 TYR  HA      5 TYR  H       3.00
  5 TYR  QB      5 TYR  H       4.00
  5 TYR  QD      5 TYR  H       4.50
  4 DLE  HA      5 TYR  QE      4.50  
  5 TYR  QB      5 TYR  QE      4.50
  5 TYR  HA      5 TYR  QE      5.00
  2 CYSS H       6 PRO  HA      4.50 
  5 TYR  HA      6 PRO  QD      2.40 
  6 PRO  HA      7 TRP  H       3.50 
  6 PRO  HA      8 CYSS H       4.00 
  6 PRO  QB      7 TRP  H       4.20 
  6 PRO  QG      7 TRP  H       4.20
  6 PRO  QB     7 TRP  HE3     4.50
  6 PRO  QG     7 TRP  HE3     4.00
  7 TRP  H      7 TRP  HE3     3.00
  7 TRP  HA     7 TRP  QB      2.40
  7 TRP  H      7 TRP  HA      3.00  
  7 TRP  HA     8 CYSS H       3.00  
  6 PRO  QG     7 TRP  HZ3     5.00  
  7 TRP  H      8 CYSS H      3.10   
  8 CYSS H      8 CYSS HA     3.00
  8 CYSS QB     8 CYSS HA     3.00 

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   GLY   1           H        GLY   1   1.811  -0.001   0.854
    2    HA2  GLY   1           HA2      GLY   1   1.984  -0.972  -1.706
    3    HA3  GLY   1           HA3      GLY   1   1.641   0.739  -1.908
    4    H    CYS   2           H        CYS   2   3.907   0.010  -2.990
    5    HA   CYS   2           HA       CYS   2   5.989   0.769  -1.045
    6    HB2  CYS   2           HB2      CYS   2   5.965  -1.246  -3.236
    7    HB3  CYS   2           HB3      CYS   2   7.464  -0.363  -2.964
    8    H    VAL   3           H        VAL   3   5.499   2.996  -1.517
    9    HA   VAL   3           HA       VAL   3   5.540   4.181  -4.033
   10    HB   VAL   3           HB       VAL   3   6.280   6.267  -2.814
   11   HG11  VAL   3          HG11      VAL   3   3.997   6.152  -3.029
   12   HG12  VAL   3          HG12      VAL   3   3.877   4.648  -2.114
   13   HG13  VAL   3          HG13      VAL   3   4.160   6.172  -1.273
   14   HG21  VAL   3          HG21      VAL   3   5.764   5.235  -0.179
   15   HG22  VAL   3          HG22      VAL   3   7.140   4.406  -0.908
   16   HG23  VAL   3          HG23      VAL   3   7.143   6.164  -0.767
   17    H    DLE   4           H        DLE   4   7.121   4.273  -5.586
   18    HA   DLE   4           HA       DLE   4   9.864   4.570  -4.614
   19    HB2  DLE   4           HB2      DLE   4   8.558   5.200  -7.261
   20    HB3  DLE   4           HB3      DLE   4  10.289   5.271  -6.992
   21    HG   DLE   4           HG       DLE   4   9.018   6.803  -4.936
   22   HD11  DLE   4          HD11      DLE   4   7.663   8.345  -6.026
   23   HD12  DLE   4          HD12      DLE   4   7.152   6.789  -6.723
   24   HD13  DLE   4          HD13      DLE   4   8.235   7.863  -7.642
   25   HD21  DLE   4          HD21      DLE   4  10.645   7.704  -7.328
   26   HD22  DLE   4          HD22      DLE   4  11.314   7.077  -5.803
   27   HD23  DLE   4          HD23      DLE   4  10.388   8.597  -5.810
   28    H    TYR   5           H        TYR   5   8.598   2.090  -4.386
   29    HA   TYR   5           HA       TYR   5  10.128   0.500  -6.337
   30    HB2  TYR   5           HB2      TYR   5   9.281  -0.630  -3.704
   31    HB3  TYR   5           HB3      TYR   5  10.697  -1.005  -4.680
   32    HD1  TYR   5           HD2      TYR   5  12.664   0.494  -4.633
   33    HD2  TYR   5           HD1      TYR   5   9.329   1.111  -2.064
   34    HE1  TYR   5           HE2      TYR   5  14.033   1.969  -3.219
   35    HE2  TYR   5           HE1      TYR   5  10.689   2.588  -0.643
   36    HH   TYR   5           HH       TYR   5  13.048   2.987  -0.129
   37    HA   PRO   6           HA       PRO   6   5.682  -0.467  -7.140
   38    HB2  PRO   6           HB2      PRO   6   5.976  -0.610  -9.835
   39    HB3  PRO   6           HB3      PRO   6   5.680   0.908  -8.981
   40    HG2  PRO   6           HG2      PRO   6   8.260  -0.223  -9.992
   41    HG3  PRO   6           HG3      PRO   6   7.657   1.442 -10.082
   42    HD2  PRO   6           HD2      PRO   6   9.471   0.646  -8.235
   43    HD3  PRO   6           HD3      PRO   6   8.272   1.914  -7.911
   44    H    TRP   7           H        TRP   7   8.660  -2.005  -7.484
   45    HA   TRP   7           HA       TRP   7   7.524  -4.444  -8.626
   46    HB2  TRP   7           HB2      TRP   7   9.881  -5.257  -8.599
   47    HB3  TRP   7           HB3      TRP   7   9.662  -3.780  -9.533
   48    HD1  TRP   7           HD1      TRP   7  11.088  -4.972  -6.155
   49    HE1  TRP   7           HE1      TRP   7  12.829  -3.249  -5.364
   50    HE3  TRP   7           HE3      TRP   7  10.423  -1.425  -9.776
   51    HZ2  TRP   7           HZ2      TRP   7  13.792  -0.720  -6.168
   52    HZ3  TRP   7           HZ3      TRP   7  11.794   0.617  -9.693
   53    HH2  TRP   7           HH2      TRP   7  13.442   0.961  -7.925
   54    H    CYS   8           H        CYS   8   6.736  -3.522  -5.977
   55    HA   CYS   8           HA       CYS   8   8.031  -5.354  -4.131
   56    HB2  CYS   8           HB2      CYS   8   6.087  -3.111  -3.900
   57    HB3  CYS   8           HB3      CYS   8   6.045  -4.354  -2.654
  Start of MODEL    2
    1    H1   GLY   1           H        GLY   1   0.614   1.009  -0.115
    2    HA2  GLY   1           HA2      GLY   1   1.834  -0.885  -0.564
    3    HA3  GLY   1           HA3      GLY   1   1.932  -0.331  -2.228
    4    H    CYS   2           H        CYS   2   3.922  -0.030  -2.947
    5    HA   CYS   2           HA       CYS   2   6.008   0.735  -1.010
    6    HB2  CYS   2           HB2      CYS   2   5.984  -1.275  -3.205
    7    HB3  CYS   2           HB3      CYS   2   7.481  -0.386  -2.938
    8    H    VAL   3           H        VAL   3   5.508   2.961  -1.474
    9    HA   VAL   3           HA       VAL   3   5.533   4.151  -3.988
   10    HB   VAL   3           HB       VAL   3   6.269   6.238  -2.767
   11   HG11  VAL   3          HG11      VAL   3   3.997   6.174  -2.936
   12   HG12  VAL   3          HG12      VAL   3   3.870   4.608  -2.131
   13   HG13  VAL   3          HG13      VAL   3   4.151   6.068  -1.182
   14   HG21  VAL   3          HG21      VAL   3   5.769   5.204  -0.132
   15   HG22  VAL   3          HG22      VAL   3   7.141   4.374  -0.867
   16   HG23  VAL   3          HG23      VAL   3   7.146   6.132  -0.726
   17    H    DLE   4           H        DLE   4   7.107   4.254  -5.547
   18    HA   DLE   4           HA       DLE   4   9.853   4.561  -4.586
   19    HB2  DLE   4           HB2      DLE   4   8.533   5.190  -7.226
   20    HB3  DLE   4           HB3      DLE   4  10.264   5.268  -6.964
   21    HG   DLE   4           HG       DLE   4   8.994   6.790  -4.900
   22   HD11  DLE   4          HD11      DLE   4   7.033   6.967  -6.298
   23   HD12  DLE   4          HD12      DLE   4   8.025   7.460  -7.692
   24   HD13  DLE   4          HD13      DLE   4   7.889   8.527  -6.274
   25   HD21  DLE   4          HD21      DLE   4  10.473   8.466  -5.559
   26   HD22  DLE   4          HD22      DLE   4  10.470   7.941  -7.259
   27   HD23  DLE   4          HD23      DLE   4  11.306   6.965  -6.028
   28    H    TYR   5           H        TYR   5   8.597   2.075  -4.359
   29    HA   TYR   5           HA       TYR   5  10.127   0.495  -6.319
   30    HB2  TYR   5           HB2      TYR   5   9.295  -0.644  -3.685
   31    HB3  TYR   5           HB3      TYR   5  10.709  -1.011  -4.667
   32    HD1  TYR   5           HD1      TYR   5  12.669   0.499  -4.627
   33    HD2  TYR   5           HD2      TYR   5   9.344   1.089  -2.038
   34    HE1  TYR   5           HE1      TYR   5  14.038   1.977  -3.215
   35    HE2  TYR   5           HE2      TYR   5  10.703   2.570  -0.621
   36    HH   TYR   5           HH       TYR   5  13.953   3.532  -1.552
   37    HA   PRO   6           HA       PRO   6   5.681  -0.489  -7.107
   38    HB2  PRO   6           HB2      PRO   6   5.966  -0.625  -9.803
   39    HB3  PRO   6           HB3      PRO   6   5.666   0.890  -8.944
   40    HG2  PRO   6           HG2      PRO   6   8.247  -0.228  -9.968
   41    HG3  PRO   6           HG3      PRO   6   7.637   1.435 -10.052
   42    HD2  PRO   6           HD2      PRO   6   9.462   0.643  -8.215
   43    HD3  PRO   6           HD3      PRO   6   8.258   1.905  -7.882
   44    H    TRP   7           H        TRP   7   8.665  -2.013  -7.466
   45    HA   TRP   7           HA       TRP   7   7.535  -4.455  -8.608
   46    HB2  TRP   7           HB2      TRP   7   9.895  -5.258  -8.595
   47    HB3  TRP   7           HB3      TRP   7   9.667  -3.778  -9.523
   48    HD1  TRP   7           HD1      TRP   7  11.096  -4.967  -6.142
   49    HE1  TRP   7           HE1      TRP   7  12.839  -3.244  -5.357
   50    HE3  TRP   7           HE3      TRP   7  10.439  -1.433  -9.777
   51    HZ2  TRP   7           HZ2      TRP   7  13.807  -0.720  -6.170
   52    HZ3  TRP   7           HZ3      TRP   7  11.813   0.607  -9.701
   53    HH2  TRP   7           HH2      TRP   7  13.461   0.954  -7.934
   54    H    CYS   8           H        CYS   8   6.755  -3.542  -5.954
   55    HA   CYS   8           HA       CYS   8   8.065  -5.373  -4.117
   56    HB2  CYS   8           HB2      CYS   8   6.111  -3.139  -3.874
   57    HB3  CYS   8           HB3      CYS   8   6.081  -4.384  -2.630
  Start of MODEL    3
    1    H1   GLY   1           H        GLY   1   1.512   1.663  -0.204
    2    HA2  GLY   1           HA2      GLY   1   1.828  -0.948  -0.627
    3    HA3  GLY   1           HA3      GLY   1   1.922  -0.344  -2.274
    4    H    CYS   2           H        CYS   2   3.918  -0.059  -2.981
    5    HA   CYS   2           HA       CYS   2   6.000   0.684  -1.031
    6    HB2  CYS   2           HB2      CYS   2   5.979  -1.303  -3.247
    7    HB3  CYS   2           HB3      CYS   2   7.476  -0.418  -2.968
    8    H    VAL   3           H        VAL   3   5.503   2.915  -1.472
    9    HA   VAL   3           HA       VAL   3   5.535   4.133  -3.973
   10    HB   VAL   3           HB       VAL   3   6.270   6.206  -2.728
   11   HG11  VAL   3          HG11      VAL   3   3.904   4.600  -1.789
   12   HG12  VAL   3          HG12      VAL   3   4.165   6.288  -1.343
   13   HG13  VAL   3          HG13      VAL   3   3.947   5.846  -3.036
   14   HG21  VAL   3          HG21      VAL   3   5.764   5.152  -0.104
   15   HG22  VAL   3          HG22      VAL   3   7.129   4.315  -0.843
   16   HG23  VAL   3          HG23      VAL   3   7.151   6.071  -0.691
   17    H    DLE   4           H        DLE   4   7.113   4.250  -5.528
   18    HA   DLE   4           HA       DLE   4   9.857   4.544  -4.557
   19    HB2  DLE   4           HB2      DLE   4   8.544   5.203  -7.193
   20    HB3  DLE   4           HB3      DLE   4  10.274   5.277  -6.926
   21    HG   DLE   4           HG       DLE   4   9.002   6.777  -4.848
   22   HD11  DLE   4          HD11      DLE   4   7.849   8.502  -6.137
   23   HD12  DLE   4          HD12      DLE   4   7.053   6.921  -6.323
   24   HD13  DLE   4          HD13      DLE   4   8.080   7.558  -7.629
   25   HD21  DLE   4          HD21      DLE   4  10.841   7.382  -7.155
   26   HD22  DLE   4          HD22      DLE   4  11.196   7.322  -5.412
   27   HD23  DLE   4          HD23      DLE   4  10.244   8.670  -6.080
   28    H    TYR   5           H        TYR   5   8.598   2.057  -4.360
   29    HA   TYR   5           HA       TYR   5  10.130   0.497  -6.334
   30    HB2  TYR   5           HB2      TYR   5   9.292  -0.670  -3.715
   31    HB3  TYR   5           HB3      TYR   5  10.707  -1.027  -4.698
   32    HD1  TYR   5           HD1      TYR   5  12.670   0.477  -4.635
   33    HD2  TYR   5           HD2      TYR   5   9.338   1.048  -2.050
   34    HE1  TYR   5           HE1      TYR   5  14.037   1.938  -3.205
   35    HE2  TYR   5           HE2      TYR   5  10.696   2.511  -0.614
   36    HH   TYR   5           HH       TYR   5  13.180   4.029  -1.357
   37    HA   PRO   6           HA       PRO   6   5.685  -0.474  -7.141
   38    HB2  PRO   6           HB2      PRO   6   5.975  -0.580  -9.839
   39    HB3  PRO   6           HB3      PRO   6   5.675   0.926  -8.964
   40    HG2  PRO   6           HG2      PRO   6   8.257  -0.184  -9.995
   41    HG3  PRO   6           HG3      PRO   6   7.649   1.480 -10.061
   42    HD2  PRO   6           HD2      PRO   6   9.469   0.666  -8.229
   43    HD3  PRO   6           HD3      PRO   6   8.266   1.926  -7.886
   44    H    TRP   7           H        TRP   7   8.668  -1.997  -7.511
   45    HA   TRP   7           HA       TRP   7   7.538  -4.424  -8.683
   46    HB2  TRP   7           HB2      TRP   7   9.896  -5.230  -8.673
   47    HB3  TRP   7           HB3      TRP   7   9.673  -3.739  -9.584
   48    HD1  TRP   7           HD1      TRP   7  11.104  -4.980  -6.225
   49    HE1  TRP   7           HE1      TRP   7  12.843  -3.266  -5.409
   50    HE3  TRP   7           HE3      TRP   7  10.432  -1.381  -9.793
   51    HZ2  TRP   7           HZ2      TRP   7  13.803  -0.725  -6.177
   52    HZ3  TRP   7           HZ3      TRP   7  11.800   0.662  -9.680
   53    HH2  TRP   7           HH2      TRP   7  13.450   0.981  -7.908
   54    H    CYS   8           H        CYS   8   6.752  -3.539  -6.020
   55    HA   CYS   8           HA       CYS   8   8.056  -5.393  -4.201
   56    HB2  CYS   8           HB2      CYS   8   6.104  -3.159  -3.937
   57    HB3  CYS   8           HB3      CYS   8   6.070  -4.418  -2.707
  Start of MODEL    4
    1    H1   GLY   1           H        GLY   1   0.815   1.584  -1.311
    2    HA2  GLY   1           HA2      GLY   1   1.896  -0.994  -0.641
    3    HA3  GLY   1           HA3      GLY   1   1.926  -0.228  -2.222
    4    H    CYS   2           H        CYS   2   3.936  -0.046  -2.930
    5    HA   CYS   2           HA       CYS   2   6.029   0.726  -1.003
    6    HB2  CYS   2           HB2      CYS   2   6.003  -1.284  -3.198
    7    HB3  CYS   2           HB3      CYS   2   7.497  -0.388  -2.939
    8    H    VAL   3           H        VAL   3   5.521   2.949  -1.461
    9    HA   VAL   3           HA       VAL   3   5.526   4.142  -3.974
   10    HB   VAL   3           HB       VAL   3   6.260   6.231  -2.756
   11   HG11  VAL   3          HG11      VAL   3   3.901   5.599  -3.075
   12   HG12  VAL   3          HG12      VAL   3   3.945   4.726  -1.542
   13   HG13  VAL   3          HG13      VAL   3   4.164   6.476  -1.568
   14   HG21  VAL   3          HG21      VAL   3   7.163   6.117  -0.729
   15   HG22  VAL   3          HG22      VAL   3   5.778   5.213  -0.116
   16   HG23  VAL   3          HG23      VAL   3   7.132   4.358  -0.855
   17    H    DLE   4           H        DLE   4   7.091   4.251  -5.542
   18    HA   DLE   4           HA       DLE   4   9.840   4.569  -4.596
   19    HB2  DLE   4           HB2      DLE   4   8.504   5.194  -7.229
   20    HB3  DLE   4           HB3      DLE   4  10.236   5.279  -6.976
   21    HG   DLE   4           HG       DLE   4   8.972   6.795  -4.904
   22   HD11  DLE   4          HD11      DLE   4   7.631   8.366  -6.012
   23   HD12  DLE   4          HD12      DLE   4   7.070   6.789  -6.617
   24   HD13  DLE   4          HD13      DLE   4   8.136   7.800  -7.622
   25   HD21  DLE   4          HD21      DLE   4  10.242   8.662  -5.986
   26   HD22  DLE   4          HD22      DLE   4  10.689   7.531  -7.286
   27   HD23  DLE   4          HD23      DLE   4  11.213   7.218  -5.614
   28    H    TYR   5           H        TYR   5   8.596   2.078  -4.364
   29    HA   TYR   5           HA       TYR   5  10.122   0.506  -6.333
   30    HB2  TYR   5           HB2      TYR   5   9.308  -0.638  -3.696
   31    HB3  TYR   5           HB3      TYR   5  10.719  -0.999  -4.685
   32    HD1  TYR   5           HD1      TYR   5  12.672   0.523  -4.656
   33    HD2  TYR   5           HD2      TYR   5   9.360   1.091  -2.045
   34    HE1  TYR   5           HE1      TYR   5  14.041   2.005  -3.250
   35    HE2  TYR   5           HE2      TYR   5  10.720   2.576  -0.633
   36    HH   TYR   5           HH       TYR   5  13.877   2.688  -0.591
   37    HA   PRO   6           HA       PRO   6   5.677  -0.496  -7.098
   38    HB2  PRO   6           HB2      PRO   6   5.947  -0.629  -9.796
   39    HB3  PRO   6           HB3      PRO   6   5.646   0.885  -8.934
   40    HG2  PRO   6           HG2      PRO   6   8.226  -0.222  -9.973
   41    HG3  PRO   6           HG3      PRO   6   7.609   1.438 -10.052
   42    HD2  PRO   6           HD2      PRO   6   9.446   0.652  -8.225
   43    HD3  PRO   6           HD3      PRO   6   8.239   1.909  -7.885
   44    H    TRP   7           H        TRP   7   8.665  -2.008  -7.473
   45    HA   TRP   7           HA       TRP   7   7.539  -4.453  -8.612
   46    HB2  TRP   7           HB2      TRP   7   9.902  -5.246  -8.610
   47    HB3  TRP   7           HB3      TRP   7   9.664  -3.767  -9.536
   48    HD1  TRP   7           HD1      TRP   7  11.145  -4.971  -6.188
   49    HE1  TRP   7           HE1      TRP   7  12.872  -3.233  -5.400
   50    HE3  TRP   7           HE3      TRP   7  10.381  -1.391  -9.757
   51    HZ2  TRP   7           HZ2      TRP   7  13.789  -0.682  -6.187
   52    HZ3  TRP   7           HZ3      TRP   7  11.724   0.669  -9.668
   53    HH2  TRP   7           HH2      TRP   7  13.392   1.014  -7.919
   54    H    CYS   8           H        CYS   8   6.768  -3.544  -5.953
   55    HA   CYS   8           HA       CYS   8   8.094  -5.372  -4.124
   56    HB2  CYS   8           HB2      CYS   8   6.133  -3.146  -3.869
   57    HB3  CYS   8           HB3      CYS   8   6.114  -4.392  -2.626
  Start of MODEL    5
    1    H1   GLY   1           H        GLY   1   1.048   1.505  -0.251
    2    HA2  GLY   1           HA2      GLY   1   1.981  -1.141  -1.137
    3    HA3  GLY   1           HA3      GLY   1   1.797   0.273  -2.165
    4    H    CYS   2           H        CYS   2   3.931  -0.042  -2.943
    5    HA   CYS   2           HA       CYS   2   6.019   0.731  -1.011
    6    HB2  CYS   2           HB2      CYS   2   6.008  -1.268  -3.223
    7    HB3  CYS   2           HB3      CYS   2   7.503  -0.388  -2.919
    8    H    VAL   3           H        VAL   3   5.551   2.954  -1.460
    9    HA   VAL   3           HA       VAL   3   5.550   4.147  -3.978
   10    HB   VAL   3           HB       VAL   3   6.295   6.232  -2.759
   11   HG11  VAL   3          HG11      VAL   3   4.027   6.194  -2.902
   12   HG12  VAL   3          HG12      VAL   3   3.894   4.607  -2.143
   13   HG13  VAL   3          HG13      VAL   3   4.183   6.038  -1.153
   14   HG21  VAL   3          HG21      VAL   3   7.174   4.367  -0.867
   15   HG22  VAL   3          HG22      VAL   3   7.179   6.124  -0.721
   16   HG23  VAL   3          HG23      VAL   3   5.806   5.193  -0.122
   17    H    DLE   4           H        DLE   4   7.116   4.247  -5.546
   18    HA   DLE   4           HA       DLE   4   9.866   4.554  -4.600
   19    HB2  DLE   4           HB2      DLE   4   8.533   5.181  -7.233
   20    HB3  DLE   4           HB3      DLE   4  10.265   5.259  -6.981
   21    HG   DLE   4           HG       DLE   4   9.006   6.783  -4.911
   22   HD11  DLE   4          HD11      DLE   4   7.127   6.764  -6.687
   23   HD12  DLE   4          HD12      DLE   4   8.198   7.847  -7.607
   24   HD13  DLE   4          HD13      DLE   4   7.634   8.320  -5.987
   25   HD21  DLE   4          HD21      DLE   4  10.219   8.658  -6.289
   26   HD22  DLE   4          HD22      DLE   4  10.893   7.276  -7.186
   27   HD23  DLE   4          HD23      DLE   4  11.155   7.410  -5.430
   28    H    TYR   5           H        TYR   5   8.608   2.068  -4.367
   29    HA   TYR   5           HA       TYR   5  10.130   0.487  -6.331
   30    HB2  TYR   5           HB2      TYR   5   9.304  -0.653  -3.696
   31    HB3  TYR   5           HB3      TYR   5  10.716  -1.019  -4.681
   32    HD1  TYR   5           HD1      TYR   5  12.676   0.490  -4.643
   33    HD2  TYR   5           HD2      TYR   5   9.357   1.080  -2.048
   34    HE1  TYR   5           HE1      TYR   5  14.048   1.967  -3.234
   35    HE2  TYR   5           HE2      TYR   5  10.719   2.560  -0.632
   36    HH   TYR   5           HH       TYR   5  12.929   4.085  -1.156
   37    HA   PRO   6           HA       PRO   6   5.682  -0.493  -7.107
   38    HB2  PRO   6           HB2      PRO   6   5.959  -0.631  -9.804
   39    HB3  PRO   6           HB3      PRO   6   5.663   0.886  -8.945
   40    HG2  PRO   6           HG2      PRO   6   8.241  -0.236  -9.975
   41    HG3  PRO   6           HG3      PRO   6   7.632   1.427 -10.058
   42    HD2  PRO   6           HD2      PRO   6   9.460   0.634  -8.225
   43    HD3  PRO   6           HD3      PRO   6   8.259   1.897  -7.890
   44    H    TRP   7           H        TRP   7   8.663  -2.021  -7.472
   45    HA   TRP   7           HA       TRP   7   7.528  -4.461  -8.612
   46    HB2  TRP   7           HB2      TRP   7   9.884  -5.268  -8.605
   47    HB3  TRP   7           HB3      TRP   7   9.661  -3.783  -9.526
   48    HD1  TRP   7           HD1      TRP   7  11.097  -5.001  -6.160
   49    HE1  TRP   7           HE1      TRP   7  12.843  -3.286  -5.363
   50    HE3  TRP   7           HE3      TRP   7  10.427  -1.429  -9.756
   51    HZ2  TRP   7           HZ2      TRP   7  13.808  -0.754  -6.153
   52    HZ3  TRP   7           HZ3      TRP   7  11.801   0.610  -9.663
   53    HH2  TRP   7           HH2      TRP   7  13.455   0.939  -7.898
   54    H    CYS   8           H        CYS   8   6.753  -3.545  -5.956
   55    HA   CYS   8           HA       CYS   8   8.061  -5.380  -4.121
   56    HB2  CYS   8           HB2      CYS   8   6.116  -3.139  -3.875
   57    HB3  CYS   8           HB3      CYS   8   6.081  -4.385  -2.631
  Start of MODEL    6
    1    H1   GLY   1           H        GLY   1   1.800  -2.025  -1.136
    2    HA2  GLY   1           HA2      GLY   1   1.891   0.058  -2.234
    3    HA3  GLY   1           HA3      GLY   1   1.535   0.853  -0.707
    4    H    CYS   2           H        CYS   2   3.939   0.040  -2.927
    5    HA   CYS   2           HA       CYS   2   6.042   0.770  -0.994
    6    HB2  CYS   2           HB2      CYS   2   5.975  -1.246  -3.183
    7    HB3  CYS   2           HB3      CYS   2   7.489  -0.389  -2.918
    8    H    VAL   3           H        VAL   3   5.446   3.002  -1.528
    9    HA   VAL   3           HA       VAL   3   5.550   4.170  -4.030
   10    HB   VAL   3           HB       VAL   3   6.253   6.268  -2.843
   11   HG11  VAL   3          HG11      VAL   3   3.858   5.166  -2.985
   12   HG12  VAL   3          HG12      VAL   3   4.057   5.070  -1.234
   13   HG13  VAL   3          HG13      VAL   3   4.141   6.633  -2.049
   14   HG21  VAL   3          HG21      VAL   3   6.184   6.095  -0.311
   15   HG22  VAL   3          HG22      VAL   3   6.404   4.358  -0.524
   16   HG23  VAL   3          HG23      VAL   3   7.636   5.480  -1.101
   17    H    DLE   4           H        DLE   4   7.137   4.284  -5.575
   18    HA   DLE   4           HA       DLE   4   9.877   4.558  -4.592
   19    HB2  DLE   4           HB2      DLE   4   8.589   5.192  -7.247
   20    HB3  DLE   4           HB3      DLE   4  10.317   5.263  -6.963
   21    HG   DLE   4           HG       DLE   4   9.030   6.794  -4.917
   22   HD11  DLE   4          HD11      DLE   4   7.834   8.465  -6.165
   23   HD12  DLE   4          HD12      DLE   4   7.114   6.873  -6.502
   24   HD13  DLE   4          HD13      DLE   4   8.185   7.638  -7.701
   25   HD21  DLE   4          HD21      DLE   4  10.907   7.345  -7.204
   26   HD22  DLE   4          HD22      DLE   4  11.223   7.342  -5.452
   27   HD23  DLE   4          HD23      DLE   4  10.287   8.667  -6.185
   28    H    TYR   5           H        TYR   5   8.620   2.085  -4.357
   29    HA   TYR   5           HA       TYR   5  10.136   0.489  -6.315
   30    HB2  TYR   5           HB2      TYR   5   9.306  -0.632  -3.673
   31    HB3  TYR   5           HB3      TYR   5  10.714  -1.013  -4.658
   32    HD1  TYR   5           HD1      TYR   5  12.683   0.486  -4.634
   33    HD2  TYR   5           HD2      TYR   5   9.373   1.108  -2.035
   34    HE1  TYR   5           HE1      TYR   5  14.066   1.962  -3.235
   35    HE2  TYR   5           HE2      TYR   5  10.746   2.587  -0.629
   36    HH   TYR   5           HH       TYR   5  12.912   4.084  -1.100
   37    HA   PRO   6           HA       PRO   6   5.683  -0.477  -7.084
   38    HB2  PRO   6           HB2      PRO   6   5.958  -0.624  -9.781
   39    HB3  PRO   6           HB3      PRO   6   5.668   0.896  -8.927
   40    HG2  PRO   6           HG2      PRO   6   8.240  -0.238  -9.956
   41    HG3  PRO   6           HG3      PRO   6   7.637   1.427 -10.043
   42    HD2  PRO   6           HD2      PRO   6   9.465   0.634  -8.209
   43    HD3  PRO   6           HD3      PRO   6   8.268   1.902  -7.878
   44    H    TRP   7           H        TRP   7   8.658  -2.017  -7.444
   45    HA   TRP   7           HA       TRP   7   7.516  -4.456  -8.578
   46    HB2  TRP   7           HB2      TRP   7   9.876  -5.270  -8.549
   47    HB3  TRP   7           HB3      TRP   7   9.648  -3.804  -9.498
   48    HD1  TRP   7           HD1      TRP   7  11.104  -4.962  -6.122
   49    HE1  TRP   7           HE1      TRP   7  12.839  -3.223  -5.354
   50    HE3  TRP   7           HE3      TRP   7  10.386  -1.440  -9.757
   51    HZ2  TRP   7           HZ2      TRP   7  13.778  -0.693  -6.179
   52    HZ3  TRP   7           HZ3      TRP   7  11.743   0.612  -9.695
   53    HH2  TRP   7           HH2      TRP   7  13.403   0.976  -7.942
   54    H    CYS   8           H        CYS   8   6.739  -3.530  -5.926
   55    HA   CYS   8           HA       CYS   8   8.039  -5.363  -4.084
   56    HB2  CYS   8           HB2      CYS   8   6.111  -3.109  -3.850
   57    HB3  CYS   8           HB3      CYS   8   6.050  -4.355  -2.607
  Start of MODEL    7
    1    H1   GLY   1           H        GLY   1   2.430  -1.950  -0.866
    2    HA2  GLY   1           HA2      GLY   1   1.755   0.556  -2.144
    3    HA3  GLY   1           HA3      GLY   1   1.525   0.552  -0.402
    4    H    CYS   2           H        CYS   2   3.912   0.072  -2.960
    5    HA   CYS   2           HA       CYS   2   6.011   0.798  -1.021
    6    HB2  CYS   2           HB2      CYS   2   5.946  -1.220  -3.208
    7    HB3  CYS   2           HB3      CYS   2   7.462  -0.367  -2.938
    8    H    VAL   3           H        VAL   3   5.422   3.031  -1.561
    9    HA   VAL   3           HA       VAL   3   5.538   4.196  -4.064
   10    HB   VAL   3           HB       VAL   3   6.242   6.293  -2.877
   11   HG11  VAL   3          HG11      VAL   3   4.013   4.978  -1.368
   12   HG12  VAL   3          HG12      VAL   3   4.144   6.644  -1.935
   13   HG13  VAL   3          HG13      VAL   3   3.855   5.339  -3.087
   14   HG21  VAL   3          HG21      VAL   3   6.382   4.387  -0.557
   15   HG22  VAL   3          HG22      VAL   3   7.619   5.505  -1.131
   16   HG23  VAL   3          HG23      VAL   3   6.167   6.125  -0.345
   17    H    DLE   4           H        DLE   4   7.132   4.304  -5.603
   18    HA   DLE   4           HA       DLE   4   9.869   4.572  -4.611
   19    HB2  DLE   4           HB2      DLE   4   8.592   5.206  -7.271
   20    HB3  DLE   4           HB3      DLE   4  10.319   5.272  -6.981
   21    HG   DLE   4           HG       DLE   4   9.028   6.810  -4.943
   22   HD11  DLE   4          HD11      DLE   4   7.086   7.037  -6.321
   23   HD12  DLE   4          HD12      DLE   4   8.075   7.421  -7.750
   24   HD13  DLE   4          HD13      DLE   4   7.994   8.566  -6.390
   25   HD21  DLE   4          HD21      DLE   4  10.726   7.640  -7.313
   26   HD22  DLE   4          HD22      DLE   4  11.322   7.117  -5.719
   27   HD23  DLE   4          HD23      DLE   4  10.387   8.624  -5.869
   28    H    TYR   5           H        TYR   5   8.605   2.103  -4.377
   29    HA   TYR   5           HA       TYR   5  10.122   0.500  -6.328
   30    HB2  TYR   5           HB2      TYR   5   9.281  -0.616  -3.687
   31    HB3  TYR   5           HB3      TYR   5  10.691  -1.002  -4.667
   32    HD1  TYR   5           HD2      TYR   5  12.665   0.489  -4.635
   33    HD2  TYR   5           HD1      TYR   5   9.344   1.132  -2.055
   34    HE1  TYR   5           HE2      TYR   5  14.047   1.963  -3.234
   35    HE2  TYR   5           HE1      TYR   5  10.717   2.609  -0.647
   36    HH   TYR   5           HH       TYR   5  13.471   2.744  -0.259
   37    HA   PRO   6           HA       PRO   6   5.670  -0.455  -7.111
   38    HB2  PRO   6           HB2      PRO   6   5.953  -0.607  -9.807
   39    HB3  PRO   6           HB3      PRO   6   5.664   0.915  -8.956
   40    HG2  PRO   6           HG2      PRO   6   8.237  -0.227  -9.974
   41    HG3  PRO   6           HG3      PRO   6   7.639   1.440 -10.066
   42    HD2  PRO   6           HD2      PRO   6   9.458   0.644  -8.225
   43    HD3  PRO   6           HD3      PRO   6   8.264   1.916  -7.899
   44    H    TRP   7           H        TRP   7   8.642  -2.004  -7.459
   45    HA   TRP   7           HA       TRP   7   7.497  -4.441  -8.593
   46    HB2  TRP   7           HB2      TRP   7   9.856  -5.262  -8.553
   47    HB3  TRP   7           HB3      TRP   7   9.634  -3.798  -9.507
   48    HD1  TRP   7           HD1      TRP   7  11.069  -4.942  -6.116
   49    HE1  TRP   7           HE1      TRP   7  12.807  -3.205  -5.351
   50    HE3  TRP   7           HE3      TRP   7  10.388  -1.443  -9.781
   51    HZ2  TRP   7           HZ2      TRP   7  13.762  -0.685  -6.190
   52    HZ3  TRP   7           HZ3      TRP   7  11.753   0.603  -9.727
   53    HH2  TRP   7           HH2      TRP   7  13.405   0.972  -7.967
   54    H    CYS   8           H        CYS   8   6.714  -3.509  -5.946
   55    HA   CYS   8           HA       CYS   8   8.002  -5.344  -4.097
   56    HB2  CYS   8           HB2      CYS   8   6.079  -3.085  -3.872
   57    HB3  CYS   8           HB3      CYS   8   6.010  -4.328  -2.627
  Start of MODEL    8
    1    H1   GLY   1           H        GLY   1   1.524   0.238   0.474
    2    HA2  GLY   1           HA2      GLY   1   2.377  -1.622  -1.193
    3    HA3  GLY   1           HA3      GLY   1   2.138  -0.305  -2.332
    4    H    CYS   2           H        CYS   2   4.311  -0.157  -2.872
    5    HA   CYS   2           HA       CYS   2   6.017   0.985  -0.759
    6    HB2  CYS   2           HB2      CYS   2   7.192  -0.588  -3.026
    7    HB3  CYS   2           HB3      CYS   2   7.874  -0.248  -1.439
    8    H    VAL   3           H        VAL   3   5.635   3.101  -1.366
    9    HA   VAL   3           HA       VAL   3   5.565   4.135  -3.942
   10    HB   VAL   3           HB       VAL   3   6.297   6.308  -2.872
   11   HG11  VAL   3          HG11      VAL   3   4.214   6.055  -1.156
   12   HG12  VAL   3          HG12      VAL   3   4.048   6.323  -2.892
   13   HG13  VAL   3          HG13      VAL   3   3.929   4.690  -2.235
   14   HG21  VAL   3          HG21      VAL   3   7.224   6.340  -0.852
   15   HG22  VAL   3          HG22      VAL   3   5.881   5.425  -0.167
   16   HG23  VAL   3          HG23      VAL   3   7.249   4.577  -0.887
   17    H    DLE   4           H        DLE   4   7.086   4.201  -5.556
   18    HA   DLE   4           HA       DLE   4   9.853   4.611  -4.703
   19    HB2  DLE   4           HB2      DLE   4   8.435   5.062  -7.329
   20    HB3  DLE   4           HB3      DLE   4  10.172   5.187  -7.132
   21    HG   DLE   4           HG       DLE   4   8.943   6.801  -5.114
   22   HD11  DLE   4          HD11      DLE   4   7.001   6.659  -6.790
   23   HD12  DLE   4          HD12      DLE   4   8.021   7.658  -7.853
   24   HD13  DLE   4          HD13      DLE   4   7.532   8.272  -6.256
   25   HD21  DLE   4          HD21      DLE   4  11.167   7.184  -5.946
   26   HD22  DLE   4          HD22      DLE   4  10.167   8.615  -6.297
   27   HD23  DLE   4          HD23      DLE   4  10.554   7.459  -7.594
   28    H    TYR   5           H        TYR   5   8.459   2.101  -4.436
   29    HA   TYR   5           HA       TYR   5  10.102   0.450  -6.239
   30    HB2  TYR   5           HB2      TYR   5   9.090  -0.507  -3.579
   31    HB3  TYR   5           HB3      TYR   5  10.470  -1.080  -4.508
   32    HD1  TYR   5           HD1      TYR   5   9.244   1.599  -2.296
   33    HD2  TYR   5           HD2      TYR   5  12.618  -0.040  -4.304
   34    HE1  TYR   5           HE1      TYR   5  10.728   3.038  -0.963
   35    HE2  TYR   5           HE2      TYR   5  14.112   1.393  -2.975
   36    HH   TYR   5           HH       TYR   5  13.421   2.750  -0.256
   37    HA   PRO   6           HA       PRO   6   5.671  -0.491  -7.223
   38    HB2  PRO   6           HB2      PRO   6   6.051  -0.572  -9.910
   39    HB3  PRO   6           HB3      PRO   6   5.712   0.925  -9.033
   40    HG2  PRO   6           HG2      PRO   6   8.334  -0.159  -9.987
   41    HG3  PRO   6           HG3      PRO   6   7.717   1.502 -10.059
   42    HD2  PRO   6           HD2      PRO   6   9.481   0.683  -8.175
   43    HD3  PRO   6           HD3      PRO   6   8.259   1.932  -7.861
   44    H    TRP   7           H        TRP   7   8.664  -1.999  -7.469
   45    HA   TRP   7           HA       TRP   7   7.618  -4.412  -8.739
   46    HB2  TRP   7           HB2      TRP   7   9.992  -5.214  -8.519
   47    HB3  TRP   7           HB3      TRP   7   9.795  -3.767  -9.504
   48    HD1  TRP   7           HD1      TRP   7  11.037  -4.836  -6.013
   49    HE1  TRP   7           HE1      TRP   7  12.681  -3.048  -5.162
   50    HE3  TRP   7           HE3      TRP   7  10.511  -1.399  -9.762
   51    HZ2  TRP   7           HZ2      TRP   7  13.630  -0.516  -5.973
   52    HZ3  TRP   7           HZ3      TRP   7  11.822   0.680  -9.648
   53    HH2  TRP   7           HH2      TRP   7  13.348   1.111  -7.792
   54    H    CYS   8           H        CYS   8   6.696  -3.527  -6.094
   55    HA   CYS   8           HA       CYS   8   7.848  -5.454  -4.248
   56    HB2  CYS   8           HB2      CYS   8   5.983  -3.148  -4.039
   57    HB3  CYS   8           HB3      CYS   8   5.804  -4.433  -2.848
  Start of MODEL    9
    1    H1   GLY   1           H        GLY   1   1.862  -0.730   0.690
    2    HA2  GLY   1           HA2      GLY   1   2.436  -1.475  -1.824
    3    HA3  GLY   1           HA3      GLY   1   1.863   0.169  -2.069
    4    H    CYS   2           H        CYS   2   4.287  -0.121  -2.917
    5    HA   CYS   2           HA       CYS   2   5.990   0.995  -0.789
    6    HB2  CYS   2           HB2      CYS   2   7.165  -0.577  -3.058
    7    HB3  CYS   2           HB3      CYS   2   7.841  -0.251  -1.465
    8    H    VAL   3           H        VAL   3   5.631   3.117  -1.386
    9    HA   VAL   3           HA       VAL   3   5.584   4.165  -3.958
   10    HB   VAL   3           HB       VAL   3   6.330   6.326  -2.872
   11   HG11  VAL   3          HG11      VAL   3   4.223   6.729  -2.028
   12   HG12  VAL   3          HG12      VAL   3   3.933   5.301  -3.024
   13   HG13  VAL   3          HG13      VAL   3   4.104   5.138  -1.276
   14   HG21  VAL   3          HG21      VAL   3   5.891   5.412  -0.176
   15   HG22  VAL   3          HG22      VAL   3   7.272   4.586  -0.899
   16   HG23  VAL   3          HG23      VAL   3   7.232   6.348  -0.838
   17    H    DLE   4           H        DLE   4   7.115   4.226  -5.563
   18    HA   DLE   4           HA       DLE   4   9.880   4.607  -4.693
   19    HB2  DLE   4           HB2      DLE   4   8.481   5.084  -7.324
   20    HB3  DLE   4           HB3      DLE   4  10.218   5.193  -7.117
   21    HG   DLE   4           HG       DLE   4   8.992   6.807  -5.098
   22   HD11  DLE   4          HD11      DLE   4   7.482   8.169  -6.134
   23   HD12  DLE   4          HD12      DLE   4   7.123   6.638  -6.968
   24   HD13  DLE   4          HD13      DLE   4   8.144   7.865  -7.758
   25   HD21  DLE   4          HD21      DLE   4  10.909   7.094  -7.342
   26   HD22  DLE   4          HD22      DLE   4  11.048   7.574  -5.634
   27   HD23  DLE   4          HD23      DLE   4  10.126   8.587  -6.771
   28    H    TYR   5           H        TYR   5   8.463   2.108  -4.446
   29    HA   TYR   5           HA       TYR   5  10.102   0.452  -6.249
   30    HB2  TYR   5           HB2      TYR   5   9.066  -0.509  -3.600
   31    HB3  TYR   5           HB3      TYR   5  10.447  -1.090  -4.524
   32    HD1  TYR   5           HD1      TYR   5   9.231   1.589  -2.305
   33    HD2  TYR   5           HD2      TYR   5  12.602  -0.070  -4.302
   34    HE1  TYR   5           HE1      TYR   5  10.720   3.007  -0.956
   35    HE2  TYR   5           HE2      TYR   5  14.101   1.343  -2.958
   36    HH   TYR   5           HH       TYR   5  12.924   3.240  -0.276
   37    HA   PRO   6           HA       PRO   6   5.668  -0.445  -7.263
   38    HB2  PRO   6           HB2      PRO   6   6.062  -0.515  -9.948
   39    HB3  PRO   6           HB3      PRO   6   5.732   0.980  -9.065
   40    HG2  PRO   6           HG2      PRO   6   8.350  -0.122 -10.010
   41    HG3  PRO   6           HG3      PRO   6   7.748   1.544 -10.077
   42    HD2  PRO   6           HD2      PRO   6   9.494   0.701  -8.187
   43    HD3  PRO   6           HD3      PRO   6   8.281   1.958  -7.873
   44    H    TRP   7           H        TRP   7   8.649  -1.978  -7.500
   45    HA   TRP   7           HA       TRP   7   7.589  -4.375  -8.788
   46    HB2  TRP   7           HB2      TRP   7   9.955  -5.199  -8.558
   47    HB3  TRP   7           HB3      TRP   7   9.776  -3.746  -9.537
   48    HD1  TRP   7           HD1      TRP   7  10.989  -4.843  -6.045
   49    HE1  TRP   7           HE1      TRP   7  12.644  -3.073  -5.176
   50    HE3  TRP   7           HE3      TRP   7  10.514  -1.383  -9.779
   51    HZ2  TRP   7           HZ2      TRP   7  13.619  -0.545  -5.968
   52    HZ3  TRP   7           HZ3      TRP   7  11.842   0.684  -9.647
   53    HH2  TRP   7           HH2      TRP   7  13.361   1.093  -7.780
   54    H    CYS   8           H        CYS   8   6.660  -3.495  -6.143
   55    HA   CYS   8           HA       CYS   8   7.784  -5.443  -4.301
   56    HB2  CYS   8           HB2      CYS   8   5.939  -3.120  -4.090
   57    HB3  CYS   8           HB3      CYS   8   5.742  -4.410  -2.908
  Start of MODEL   10
    1    H1   GLY   1           H        GLY   1   0.456   0.029  -0.638
    2    HA2  GLY   1           HA2      GLY   1   2.431  -1.621  -1.209
    3    HA3  GLY   1           HA3      GLY   1   2.139  -0.236  -2.250
    4    H    CYS   2           H        CYS   2   4.338  -0.153  -2.830
    5    HA   CYS   2           HA       CYS   2   6.063   0.980  -0.729
    6    HB2  CYS   2           HB2      CYS   2   7.217  -0.594  -3.007
    7    HB3  CYS   2           HB3      CYS   2   7.911  -0.258  -1.424
    8    H    VAL   3           H        VAL   3   5.683   3.098  -1.330
    9    HA   VAL   3           HA       VAL   3   5.597   4.135  -3.905
   10    HB   VAL   3           HB       VAL   3   6.345   6.304  -2.837
   11   HG11  VAL   3          HG11      VAL   3   4.283   6.549  -1.519
   12   HG12  VAL   3          HG12      VAL   3   3.996   5.728  -3.055
   13   HG13  VAL   3          HG13      VAL   3   4.065   4.799  -1.557
   14   HG21  VAL   3          HG21      VAL   3   5.945   5.420  -0.131
   15   HG22  VAL   3          HG22      VAL   3   7.305   4.566  -0.861
   16   HG23  VAL   3          HG23      VAL   3   7.289   6.329  -0.823
   17    H    DLE   4           H        DLE   4   7.106   4.198  -5.529
   18    HA   DLE   4           HA       DLE   4   9.881   4.599  -4.697
   19    HB2  DLE   4           HB2      DLE   4   8.445   5.057  -7.312
   20    HB3  DLE   4           HB3      DLE   4  10.184   5.177  -7.127
   21    HG   DLE   4           HG       DLE   4   8.975   6.792  -5.099
   22   HD11  DLE   4          HD11      DLE   4   6.954   7.007  -6.269
   23   HD12  DLE   4          HD12      DLE   4   7.771   7.109  -7.847
   24   HD13  DLE   4          HD13      DLE   4   7.883   8.463  -6.698
   25   HD21  DLE   4          HD21      DLE   4  11.225   6.906  -6.440
   26   HD22  DLE   4          HD22      DLE   4  10.450   8.393  -5.840
   27   HD23  DLE   4          HD23      DLE   4  10.277   7.925  -7.549
   28    H    TYR   5           H        TYR   5   8.481   2.093  -4.422
   29    HA   TYR   5           HA       TYR   5  10.105   0.439  -6.240
   30    HB2  TYR   5           HB2      TYR   5   9.110  -0.518  -3.574
   31    HB3  TYR   5           HB3      TYR   5  10.482  -1.094  -4.514
   32    HD1  TYR   5           HD1      TYR   5   9.280   1.586  -2.290
   33    HD2  TYR   5           HD2      TYR   5  12.634  -0.061  -4.324
   34    HE1  TYR   5           HE1      TYR   5  10.779   3.018  -0.966
   35    HE2  TYR   5           HE2      TYR   5  14.142   1.365  -3.005
   36    HH   TYR   5           HH       TYR   5  12.884   3.776  -0.747
   37    HA   PRO   6           HA       PRO   6   5.664  -0.487  -7.192
   38    HB2  PRO   6           HB2      PRO   6   6.024  -0.565  -9.882
   39    HB3  PRO   6           HB3      PRO   6   5.696   0.931  -9.000
   40    HG2  PRO   6           HG2      PRO   6   8.307  -0.160  -9.976
   41    HG3  PRO   6           HG3      PRO   6   7.695   1.503 -10.041
   42    HD2  PRO   6           HD2      PRO   6   9.471   0.677  -8.171
   43    HD3  PRO   6           HD3      PRO   6   8.255   1.929  -7.846
   44    H    TRP   7           H        TRP   7   8.651  -2.004  -7.463
   45    HA   TRP   7           HA       TRP   7   7.588  -4.412  -8.728
   46    HB2  TRP   7           HB2      TRP   7   9.961  -5.222  -8.526
   47    HB3  TRP   7           HB3      TRP   7   9.761  -3.773  -9.508
   48    HD1  TRP   7           HD1      TRP   7  11.026  -4.850  -6.028
   49    HE1  TRP   7           HE1      TRP   7  12.682  -3.068  -5.187
   50    HE3  TRP   7           HE3      TRP   7  10.481  -1.407  -9.768
   51    HZ2  TRP   7           HZ2      TRP   7  13.632  -0.538  -6.001
   52    HZ3  TRP   7           HZ3      TRP   7  11.800   0.668  -9.662
   53    HH2  TRP   7           HH2      TRP   7  13.341   1.092  -7.816
   54    H    CYS   8           H        CYS   8   6.688  -3.527  -6.074
   55    HA   CYS   8           HA       CYS   8   7.848  -5.461  -4.240
   56    HB2  CYS   8           HB2      CYS   8   5.992  -3.149  -4.013
   57    HB3  CYS   8           HB3      CYS   8   5.818  -4.435  -2.823