*HEADER    HORMONE                                 21-DEC-15   2NA5              
*TITLE     NMR SOLUTION STRUCTURE OF VITAMIN B12 CONJUGATES OF PYY3-36           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: PEPTIDE YY;                                                
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: RESIDUES 31-64;                                            
*COMPND   5 SYNONYM: PYY, PYY-I, PEPTIDE TYROSINE TYROSINE, PEPTIDE YY(3-36),    
*COMPND   6 PYY-II;                                                              
*COMPND   7 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
*SOURCE   4 ORGANISM_COMMON: HUMAN;                                              
*SOURCE   5 ORGANISM_TAXID: 9606                                                 
*KEYWDS    VITAMIN-PEPTIDE CONJUGATE, HORMONE                                    
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    1                                                                     
*AUTHOR    R.P.DOYLE, K.E.HENRY, C.L.ROTH, D.J.KERWOOD, D.G.ALLIS, G.G.HOLZ,     
*AUTHOR   2 J.ZUBIETA                                                            
*REVDAT   2   15-NOV-23 2NA5    1                                                
*REVDAT   1   21-SEP-16 2NA5    0                                                


12 ALA H      12 ALA HB*    1.8 3.5
12 ALA H      12 ALA HA  1.8 6.0
22 ALA H      22 ALA HA  1.8 4.5   
22 ALA H      22 ALA HB*  1.8 3.5     
 7 ALA H       7 ALA HA  1.8 6.0     
 7 ALA H       7 ALA HB*  1.8 4.5     
11 ASP H      11 ASP HA   1.8 3.5     
11 ASP H      11 ASP HB2  1.8 4.5     
11 ASP H      11 ASP HB3  1.8 4.5 
10 GLU H      10 GLU HA   1.8 4.5   
15 GLU H      15 GLU HA   1.8 3.5
15 GLU H      15 GLU HG*   1.8 4.5    
15 GLU H      15 GLU HB*   1.8 3.5     
15 GLU H      16 GLU H   1.8 3.5     
16 GLU H      16 GLU HA   1.8 3.5     
16 GLU H      16 GLU HG*   1.8 4.5     
16 GLU H      16 GLU HB*   1.8 4.5     
 9 GLY H       9 GLY HA2   1.8 3.5
 9 GLY H       9 GLY HA3   1.8 3.5     
26 HIS H      26 HIS HA   1.8 3.5     
26 HIS H      26 HIS HB2   1.8 4.5
17 LEU H      17 LEU HB2   1.8 3.5    
17 LEU H      17 LEU HB3   1.8 3.5   
28 LEU H      28 LEU HB2   1.8 4.5    
30 LEU H      30 LEU HA   1.8 4.5    
30 LEU H      29 ASN HB*   1.8 4.5     
30 LEU H      30 LEU HG*   1.8 4.5     
30 LEU H      30 LEU HB*   1.8 4.5     
30 LEU H      30 LEU Me   1.8 6.0     
18 ASN H      18 ASN HA   1.8 3.5    
18 ASN H      18 ASN HB*   1.8 4.5     
18 ASN H      17 LEU HB2  1.8 4.5    
18 ASN H      17 LEU HB3  1.8 4.5    
18 ASN H      17 LEU ME  1.8 6.0     
18 ASN H      19 ARG HA   1.8 3.5    
29 ASN H      29 ASN HA   1.8 3.5    
29 ASN H      29 ASN HB2   1.8 3.5
29 ASN H      29 ASN HB3   1.8 3.5     
34 GLN H      34 GLN HB2   1.8 4.5    
34 GLN H      34 GLN HB3   1.8 4.5
19 ARG H      19 ARG HA   1.8 3.5    
35 ARG H      35 ARG HB*   1.8 4.5    
13 SER H         13 SER HB3        1.8 4.5
13 SER H         13 SER HA        1.8 3.5   
23 SER H         23 SER HA        1.8 4.5    
23 SER H         23 SER HB3        1.8 4.5     
23 SER H         23 SER HB2        1.8 4.5    
32 THR H         32 THR ME        1.8 6.0   
31 VAL H         31 VAL HA        1.8 3.5     
31 VAL H         31 VAL HB        1.8 3.5    
31 VAL H         31 VAL Me        1.8 4.5    
20 TYR H         20 TYR HA        1.8 3.5     
20 TYR H         20 TYR HB2        1.8 3.5   
20 TYR H         20 TYR HB3        1.8 3.5
21 TYR H         21 TYR HA        1.8 4.5     
21 TYR H         21 TYR HB2        1.8 4.5     
21 TYR H         21 TYR HB3        1.8 3.5    
27 TYR H         27 TYR HA        1.8 4.5     
27 TYR H         27 TYR HB2        1.8 3.5
27 TYR H         27 TYR HB3        1.8 3.5     
36 TYR H         36 TYR HA        1.8 4.5    
36 TYR H         35 ARG HA        1.8 3.5     
36 TYR H         36 TYR HB2        1.8 4.5     
36 TYR H         36 TYR HB3        1.8 4.5
12 ALA H      11 ASP HA  1.8 4.5
22 ALA H      21 TYR HA  1.8 4.5   
 7 ALA H       6 GLU HG*  1.8 4.5
 7 ALA H       6 GLU HB*  1.8 4.5    
11 ASP H      10 GLU HA  1.8 4.5
11 ASP H      10 GLU HB*  1.8 6.0    
11 ASP H      12 ALA H  1.8 3.5     
11 ASP H      10 GLU H  1.8 3.5     
10 GLU H       9 GLY H  1.8 4.5    
15 GLU H      14 PRO HD*  1.8 4.5
15 GLU H      12 ALA HB*  1.8 6.0    
16 GLU H      15 GLU HB2  1.8 6.0
16 GLU H      15 GLU HB3  1.8 4.5
16 GLU H      17 LEU H  1.8 3.5    
16 GLU H      15 GLU HA  1.8 4.5
 6 GLU H       5 PRO HA  1.8 3.5     
 9 GLY H       8 PRO HA  1.8 3.5
26 HIS H      25 ARG HA  1.8 3.5    
26 HIS H      25 ARG HB*  1.8 4.5     
26 HIS H      27 TYR H  1.8 3.5     
17 LEU H      13 SER HA  1.8 6.0    
17 LEU H      16 GLU HB*  1.8 4.5     
28 LEU H      27 TYR HB*  1.8 4.5     
30 LEU H      29 ASN HA  1.8 4.5    
29 ASN H      28 LEU HB2  1.8 3.5    
29 ASN H      28 LEU HB3  1.8 4.5     
29 ASN H      28 LEU H  1.8 4.5     
34 GLN H      33 ARG HD2  1.8 4.5     
19 ARG H      18 ASN HA  1.8 4.5    
19 ARG H      18 ASN HB2  1.8 4.5    
19 ARG H      18 ASN HB3  1.8 4.5    
13 SER H      16 GLU HB*  1.8 6.0    
13 SER H      12 ALA HB*  1.8 4.5    
23 SER H      22 ALA HB*  1.8 4.5     
32 THR H      28 LEU HB*  1.8 6.0    
31 VAL H      30 LEU HB*  1.8 4.5    
31 VAL H      30 LEU H  1.8 6.0     
21 TYR H      18 ASN H  1.8 6.0     
21 TYR H      20 TYR H  1.8 3.5
27 TYR H      26 HIS Ha  1.8 6.0    
27 TYR H      26 HIS HB2  1.8 4.5
27 TYR H      26 HIS HB3  1.8 4.5     
12 ALA HB*      15 GLU HB2  1.8 4.5    
 7 ALA HB*      20 TYR HB3  1.8 4.5    
15 GLU HA      18 ASN HB2  1.8 4.5   
15 GLU HA      18 ASN HB3  1.8 3.5     
26 HIS HB*      23 SER HB2  1.8 6.0     
26 HIS HB*      23 SER HB3  1.8 6.0    
17 LEU HA      20 TYR HB3  1.8 4.5    
17 LEU HA      20 TYR HB2  1.8 4.5   
14 PRO HA      17 LEU Me  1.8 4.5     
 8 PRO HA       7 ALA HA  1.8 3.5     
 8 PRO HG*      20 TYR HB3  1.8 3.5    
26 HIS HB*      23 SER HA  1.8 6.0     
20 TYR HD      17 LEU Me  1.8 4.5     
20 TYR HD       5 PRO HG  1.8 4.5    
20 TYR HD      21 TYR HA  1.8 6.0    
20 TYR HD      23 SER HB3  1.8 6.0     
20 TYR HE       5 PRO HG  1.8 4.5    
20 TYR HE       7 ALA ME  1.8 6.0    
20 TYR HE      17 LEU Me  1.8 6.0     
20 TYR HE      21 TYR HE  1.8 6.0    
21 TYR HD      18 ASN HB*  1.8 6.0     
21 TYR HD      18 ASN HA  1.8 4.5    
21 TYR HE      17 LEU Me  1.8 3.5    
21 TYR HE      17 LEU HG  1.8 6.0     
21 TYR HE      18 ASN HA  1.8 4.5     
27 TYR HE      23 SER HB2  1.8 6.0    
29 ASN HD1      29 ASN HB*  1.8 6.0     
18 ASN HD1      18 ASN HB*  1.8 6.0   
21 TYR HD      21 TYR HB2  1.8 3.5     
18 ASN HD2      18 ASN HB*  1.8 6.0    
29 ASN HD2      29 ASN HB*  1.8 6.0     
21 TYR HE      21 TYR HB2  1.8 6.0     
21 TYR HE      21 TYR HB3  1.8 6.0     
21 TYR HD      21 TYR HA  1.8 3.5     
21 TYR HE      21 TYR HA  1.8 6.0     
27 TYR HE      27 TYR HA  1.8 6.0     
20 TYR HD      20 TYR HA  1.8 3.5    
20 TYR HE      20 TYR HA  1.8 6.0    
20 TYR HD      20 TYR HB2  1.8 3.5    
20 TYR HD      20 TYR HB3  1.8 3.5     
20 TYR HE      20 TYR HB3  1.8 6.0    
20 TYR HE      20 TYR HB2  1.8 6.0    
 3 ILE HA       3 ILE Me  1.8 4.5     
 3 ILE HA       3 ILE HB  1.8 3.5     
17 LEU HA      17 LEU HG*  1.8 3.5     
22 ALA HA      22 ALA HB*  1.8 3.5    
 5 PRO HD2       5 PRO HD3  1.8 3.5     
26 HIS HA      26 HIS HB*  1.8 3.5     
36 TYR HA      36 TYR HB*  1.8 3.5    
20 TYR HA      20 TYR HB2  1.8 3.5     
27 TYR HA      27 TYR HB*  1.8 3.5     
20 TYR HA      20 TYR HB3  1.8 3.5     
21 TYR HA      21 TYR HB3  1.8 3.5     
21 TYR HA      21 TYR HB2  1.8 3.5     
29 ASN HA      29 ASN HB2  1.8 3.5
29 ASN HA      29 ASN HB3  1.8 3.5
18 ASN HA      18 ASN HB3  1.8 3.5
18 ASN HA      18 ASN HB2  1.8 3.5
15 GLU HA      15 GLU HG*  1.8 3.5
11 ASP HA      11 ASP HB*  1.8 3.5
 6 GLU HA       6 GLU HG*  1.8 3.5
 5 PRO HA       5 PRO HB*  1.8 3.5
14 PRO HG*      14 PRO HD*  1.8 3.5     
14 PRO HG*      14 PRO HA  1.8 4.5     
 5 PRO HD2      5 PRO HG*  1.8 3.5
 5 PRO HD3      5 PRO HG*  1.8 3.5     
 5 PRO HA       5 PRO HG*  1.8 3.5    
15 GLU HA      15 GLU HB*  1.8 3.5
31 VAL HA      31 VAL HB  1.8 3.5
30 LEU HA      30 LEU HB*  1.8 3.5
12 ALA HA      12 ALA HB*  1.8 3.5     
 7 ALA HA       7 ALA HB*  1.8 3.5     
31 VAL ME      31 VAL HB  1.8 3.5
     
    
    
    
     
     
   
     
    
    
    
[Type here]



  Entry H atom name         Submitted Coord H atom name
    1    H1   ILE   3           H1       ILE   3  36.790  40.129  38.604
    2    H2   ILE   3           H2       ILE   3  35.478  40.203  39.548
    3    H3   ILE   3           H3       ILE   3  35.981  38.760  38.963
    4    HA   ILE   3           HA       ILE   3  34.736  40.982  37.550
    5    HB   ILE   3           HB       ILE   3  35.048  39.906  35.438
    6   HG12  ILE   3          HG13      ILE   3  36.791  37.818  36.760
    7   HG13  ILE   3          HG12      ILE   3  35.100  37.554  36.292
    8   HG21  ILE   3          HG21      ILE   3  37.484  40.193  35.147
    9   HG22  ILE   3          HG22      ILE   3  37.680  40.205  36.916
   10   HG23  ILE   3          HG23      ILE   3  36.753  41.496  36.114
   11   HD11  ILE   3          HD11      ILE   3  36.640  36.699  34.567
   12   HD12  ILE   3          HD12      ILE   3  35.664  38.048  33.938
   13   HD13  ILE   3          HD13      ILE   3  37.361  38.318  34.401
   14    H    4QK   4           H        LCT   4  32.713  40.242  36.334
   15    HA   4QK   4          34HC      LCT   4  31.777  37.502  36.736
   16   HC36  4QK   4          36HC      LCT   4  30.020  39.793  37.654
   17   HC35  4QK   4          35HC      LCT   4  31.095  38.935  38.778
   18   HC38  4QK   4          38HC      LCT   4  28.892  37.669  37.096
   19   HC37  4QK   4          37HC      LCT   4  29.990  36.791  38.188
   20   HC40  4QK   4          40HC      LCT   4  28.177  39.073  39.063
   21   HC39  4QK   4          39HC      LCT   4  29.155  38.021  40.105
   22   HC42  4QK   4          42HC      LCT   4  27.133  36.749  38.298
   23   HC41  4QK   4          41HC      LCT   4  26.555  37.614  39.731
   24   HC44  4QK   4          44HC      LCT   4  25.276  34.585  43.432
   25   HC43  4QK   4          43HC      LCT   4  25.649  33.140  44.386
   26   HC46  4QK   4          46HC      LCT   4  27.766  32.852  43.204
   27   HC45  4QK   4          45HC      LCT   4  27.662  34.461  43.936
   28   HC47  4QK   4          47HC      LCT   4  26.276  36.156  41.751
   29    HZ2  4QK   4           HZ2      LCT   4  24.553  33.213  41.676
   30    HA   PRO   6           HA       PRO   5  30.833  39.017  32.635
   31    HB2  PRO   6           HB3      PRO   5  30.723  36.664  31.349
   32    HB3  PRO   6           HB2      PRO   5  32.254  37.210  32.105
   33    HG2  PRO   6           HG2      PRO   5  30.136  35.312  33.247
   34    HG3  PRO   6           HG3      PRO   5  31.904  35.056  33.113
   35    HD2  PRO   6           HD3      PRO   5  30.732  36.014  35.407
   36    HD3  PRO   6           HD2      PRO   5  32.383  36.486  34.906
   37    H    GLU   7           H        GLU   6  29.235  37.859  30.699
   38    HA   GLU   7           HA       GLU   6  26.531  38.145  31.497
   39    HB2  GLU   7           HB2      GLU   6  27.717  36.950  28.972
   40    HB3  GLU   7           HB3      GLU   6  26.084  37.605  29.166
   41    HG2  GLU   7           HG2      GLU   6  27.026  39.412  28.180
   42    HG3  GLU   7           HG3      GLU   6  27.480  39.798  29.845
   43    H    ALA   8           H        ALA   7  25.216  36.668  32.477
   44    HA   ALA   8           HA       ALA   7  26.014  33.822  32.316
   45    HB1  ALA   8           HB1      ALA   7  26.185  34.910  34.525
   46    HB2  ALA   8           HB2      ALA   7  25.037  33.550  34.509
   47    HB3  ALA   8           HB3      ALA   7  24.433  35.224  34.485
   48    HA   PRO   9           HA       PRO   8  22.396  32.991  30.098
   49    HB2  PRO   9           HB3      PRO   8  22.709  30.356  29.707
   50    HB3  PRO   9           HB2      PRO   8  23.921  31.533  29.113
   51    HG2  PRO   9           HG3      PRO   8  23.959  29.902  31.700
   52    HG3  PRO   9           HG2      PRO   8  25.248  30.035  30.462
   53    HD2  PRO   9           HD2      PRO   8  25.206  31.612  32.715
   54    HD3  PRO   9           HD3      PRO   8  25.848  32.196  31.152
   55    H    GLY  10           H        GLY   9  20.967  30.494  30.079
   56    HA2  GLY  10           HA3      GLY   9  19.986  29.011  31.845
   57    HA3  GLY  10           HA2      GLY   9  19.503  30.501  32.658
   58    H    GLU  11           H        GLU  10  19.201  30.008  29.104
   59    HA   GLU  11           HA       GLU  10  16.266  30.284  29.485
   60    HB2  GLU  11           HB2      GLU  10  18.074  31.643  27.489
   61    HB3  GLU  11           HB3      GLU  10  16.304  31.640  27.370
   62    HG2  GLU  11           HG2      GLU  10  16.094  32.796  29.480
   63    HG3  GLU  11           HG3      GLU  10  17.828  32.631  29.808
   64    H    ASP  12           H        ASP  11  18.727  28.509  27.671
   65    HA   ASP  12           HA       ASP  11  16.678  27.502  25.800
   66    HB2  ASP  12           HB3      ASP  11  19.424  28.475  25.400
   67    HB3  ASP  12           HB2      ASP  11  19.044  26.947  24.577
   68    H    ALA  13           H        ALA  12  19.903  26.320  26.976
   69    HA   ALA  13           HA       ALA  12  18.910  23.722  27.643
   70    HB1  ALA  13           HB1      ALA  12  18.766  23.507  25.176
   71    HB2  ALA  13           HB2      ALA  12  20.021  22.441  25.853
   72    HB3  ALA  13           HB3      ALA  12  20.483  23.957  25.042
   73    H    SER  14           H        SER  13  20.394  22.617  28.872
   74    HA   SER  14           HA       SER  13  22.257  24.217  30.104
   75    HB2  SER  14           HB3      SER  13  22.238  21.220  30.339
   76    HB3  SER  14           HB2      SER  13  22.967  22.388  31.461
   77    HG   SER  14           HG       SER  13  20.506  21.407  31.485
   78    HA   PRO  15           HA       PRO  14  26.139  22.192  28.395
   79    HB2  PRO  15           HB2      PRO  14  26.179  20.672  26.119
   80    HB3  PRO  15           HB3      PRO  14  26.009  20.015  27.776
   81    HG2  PRO  15           HG3      PRO  14  23.850  20.597  25.725
   82    HG3  PRO  15           HG2      PRO  14  24.026  19.177  26.797
   83    HD2  PRO  15           HD3      PRO  14  22.332  21.264  27.358
   84    HD3  PRO  15           HD2      PRO  14  23.132  20.308  28.640
   85    H    GLU  16           H        GLU  15  24.035  22.880  25.465
   86    HA   GLU  16           HA       GLU  15  25.628  24.545  24.124
   87    HB2  GLU  16           HB3      GLU  15  22.665  24.580  24.667
   88    HB3  GLU  16           HB2      GLU  15  23.413  25.725  23.543
   89    HG2  GLU  16           HG2      GLU  15  22.527  23.862  22.312
   90    HG3  GLU  16           HG3      GLU  15  24.287  23.860  22.201
   91    H    GLU  17           H        GLU  16  23.549  25.718  26.865
   92    HA   GLU  17           HA       GLU  16  24.756  28.267  26.861
   93    HB2  GLU  17           HB3      GLU  16  22.967  26.853  28.800
   94    HB3  GLU  17           HB2      GLU  16  23.586  28.500  29.090
   95    HG2  GLU  17           HG3      GLU  16  22.736  29.182  26.844
   96    HG3  GLU  17           HG2      GLU  16  22.070  27.550  26.620
   97    H    LEU  18           H        LEU  17  25.776  25.373  28.767
   98    HA   LEU  18           HA       LEU  17  27.788  26.603  30.222
   99    HB2  LEU  18           HB2      LEU  17  28.013  23.996  28.709
  100    HB3  LEU  18           HB3      LEU  17  29.173  24.566  29.912
  101    HG   LEU  18           HG       LEU  17  26.287  23.778  30.370
  102   HD11  LEU  18          HD11      LEU  17  27.296  21.968  31.723
  103   HD12  LEU  18          HD12      LEU  17  28.915  22.534  31.246
  104   HD13  LEU  18          HD13      LEU  17  27.796  21.899  30.017
  105   HD21  LEU  18          HD21      LEU  17  27.302  25.719  31.833
  106   HD22  LEU  18          HD22      LEU  17  28.154  24.379  32.638
  107   HD23  LEU  18          HD23      LEU  17  26.375  24.400  32.586
  108    H    ASN  19           H        ASN  18  28.037  25.534  26.762
  109    HA   ASN  19           HA       ASN  18  30.572  26.481  26.197
  110    HB2  ASN  19           HB3      ASN  18  28.181  26.524  24.336
  111    HB3  ASN  19           HB2      ASN  18  29.886  26.605  23.859
  112   HD21  ASN  19          HD21      ASN  18  27.673  24.641  23.257
  113   HD22  ASN  19          HD22      ASN  18  27.992  23.175  24.074
  114    H    ARG  20           H        ARG  19  27.515  28.400  25.777
  115    HA   ARG  20           HA       ARG  19  28.566  30.829  25.081
  116    HB2  ARG  20           HB3      ARG  19  26.220  30.189  26.879
  117    HB3  ARG  20           HB2      ARG  19  26.606  31.835  26.335
  118    HG2  ARG  20           HG3      ARG  19  26.429  31.109  23.987
  119    HG3  ARG  20           HG2      ARG  19  26.062  29.458  24.523
  120    HD2  ARG  20           HD2      ARG  19  24.001  30.588  23.908
  121    HD3  ARG  20           HD3      ARG  19  24.018  30.297  25.659
  122    HE   ARG  20           HE       ARG  19  24.143  32.566  26.046
  123   HH11  ARG  20          HH11      ARG  19  24.160  31.988  22.541
  124   HH12  ARG  20          HH12      ARG  19  23.663  33.592  22.176
  125   HH21  ARG  20          HH22      ARG  19  24.013  34.765  25.469
  126   HH22  ARG  20          HH21      ARG  19  23.598  35.188  23.838
  127    H    TYR  21           H        TYR  20  27.989  29.848  28.527
  128    HA   TYR  21           HA       TYR  20  29.180  32.159  29.630
  129    HB2  TYR  21           HB3      TYR  20  27.570  30.682  30.750
  130    HB3  TYR  21           HB2      TYR  20  28.810  29.421  30.845
  131    HD1  TYR  21           HD2      TYR  20  28.014  32.904  31.999
  132    HD2  TYR  21           HD1      TYR  20  30.384  29.369  32.613
  133    HE1  TYR  21           HE2      TYR  20  28.705  33.761  34.190
  134    HE2  TYR  21           HE1      TYR  20  31.132  30.250  34.769
  135    HH   TYR  21           HH       TYR  20  30.279  33.417  36.032
  136    H    TYR  22           H        TYR  21  30.699  28.905  28.979
  137    HA   TYR  22           HA       TYR  21  33.261  29.622  29.836
  138    HB2  TYR  22           HB2      TYR  21  32.347  27.656  27.748
  139    HB3  TYR  22           HB3      TYR  21  34.045  27.840  28.225
  140    HD1  TYR  22           HD1      TYR  21  34.078  28.049  31.125
  141    HD2  TYR  22           HD2      TYR  21  31.497  25.707  28.616
  142    HE1  TYR  22           HE1      TYR  21  33.609  26.558  33.009
  143    HE2  TYR  22           HE2      TYR  21  31.086  24.155  30.477
  144    HH   TYR  22           HH       TYR  21  31.325  24.220  33.150
  145    H    ALA  23           H        ALA  22  31.823  30.193  26.566
  146    HA   ALA  23           HA       ALA  22  34.051  31.465  25.436
  147    HB1  ALA  23           HB1      ALA  22  32.034  30.726  24.224
  148    HB2  ALA  23           HB2      ALA  22  31.104  32.034  24.994
  149    HB3  ALA  23           HB3      ALA  22  32.439  32.426  23.884
  150    H    SER  24           H        SER  23  31.249  33.123  27.133
  151    HA   SER  24           HA       SER  23  32.361  35.614  27.395
  152    HB2  SER  24           HB2      SER  23  30.593  34.075  29.285
  153    HB3  SER  24           HB3      SER  23  31.160  35.713  29.677
  154    HG   SER  24           HG       SER  23  29.912  36.590  28.200
  155    H    LEU  25           H        LEU  24  32.967  32.903  29.753
  156    HA   LEU  25           HA       LEU  24  34.734  34.131  31.430
  157    HB2  LEU  25           HB2      LEU  24  33.923  31.979  31.860
  158    HB3  LEU  25           HB3      LEU  24  34.566  31.326  30.352
  159    HG   LEU  25           HG       LEU  24  36.856  31.563  31.255
  160   HD11  LEU  25          HD11      LEU  24  36.477  33.379  32.886
  161   HD12  LEU  25          HD12      LEU  24  37.241  31.956  33.633
  162   HD13  LEU  25          HD13      LEU  24  35.506  32.269  33.883
  163   HD21  LEU  25          HD21      LEU  24  36.664  29.679  32.843
  164   HD22  LEU  25          HD22      LEU  24  34.909  29.957  32.938
  165   HD23  LEU  25          HD23      LEU  24  35.648  29.456  31.398
  166    H    ARG  26           H        ARG  25  35.835  32.341  28.456
  167    HA   ARG  26           HA       ARG  25  38.502  33.139  28.669
  168    HB2  ARG  26           HB2      ARG  25  36.915  32.312  26.236
  169    HB3  ARG  26           HB3      ARG  25  38.683  32.481  26.278
  170    HG2  ARG  26           HG3      ARG  25  38.773  30.812  28.125
  171    HG3  ARG  26           HG2      ARG  25  37.013  30.630  28.023
  172    HD2  ARG  26           HD2      ARG  25  38.986  29.969  25.807
  173    HD3  ARG  26           HD3      ARG  25  38.188  28.792  26.871
  174    HE   ARG  26           HE       ARG  25  36.862  30.512  24.845
  175   HH11  ARG  26          HH11      ARG  25  36.982  27.397  26.605
  176   HH12  ARG  26          HH12      ARG  25  35.670  26.744  25.718
  177   HH21  ARG  26          HH22      ARG  25  34.865  29.724  24.056
  178   HH22  ARG  26          HH21      ARG  25  34.411  28.078  24.328
  179    H    HIS  27           H        HIS  26  35.892  34.768  26.762
  180    HA   HIS  27           HA       HIS  26  37.328  36.930  25.803
  181    HB2  HIS  27           HB2      HIS  26  35.133  36.507  25.074
  182    HB3  HIS  27           HB3      HIS  26  34.474  36.578  26.712
  183    HD2  HIS  27           HD2      HIS  26  32.763  38.432  26.429
  184    HE1  HIS  27           HE1      HIS  26  35.259  41.620  25.270
  185    HE2  HIS  27           HE2      HIS  26  32.901  40.937  26.037
  186    H    TYR  28           H        TYR  27  35.503  36.862  28.938
  187    HA   TYR  28           HA       TYR  27  36.397  39.323  29.875
  188    HB2  TYR  28           HB3      TYR  27  35.046  36.956  30.983
  189    HB3  TYR  28           HB2      TYR  27  35.870  37.996  32.164
  190    HD1  TYR  28           HD1      TYR  27  33.435  38.235  29.238
  191    HD2  TYR  28           HD2      TYR  27  34.791  39.859  32.979
  192    HE1  TYR  28           HE1      TYR  27  31.744  39.992  29.089
  193    HE2  TYR  28           HE2      TYR  27  33.025  41.556  32.864
  194    HH   TYR  28           HH       TYR  27  31.579  42.668  31.453
  195    H    LEU  29           H        LEU  28  38.061  36.126  30.375
  196    HA   LEU  29           HA       LEU  28  40.169  37.284  31.838
  197    HB2  LEU  29           HB3      LEU  28  40.055  34.799  30.160
  198    HB3  LEU  29           HB2      LEU  28  41.536  35.328  30.975
  199    HG   LEU  29           HG       LEU  28  38.889  34.642  32.296
  200   HD11  LEU  29          HD11      LEU  28  40.212  32.799  33.288
  201   HD12  LEU  29          HD12      LEU  28  40.183  32.709  31.511
  202   HD13  LEU  29          HD13      LEU  28  41.630  33.320  32.347
  203   HD21  LEU  29          HD21      LEU  28  40.021  36.485  33.509
  204   HD22  LEU  29          HD22      LEU  28  41.510  35.512  33.583
  205   HD23  LEU  29          HD23      LEU  28  40.048  34.969  34.441
  206    H    ASN  30           H        ASN  29  40.102  36.707  28.233
  207    HA   ASN  30           HA       ASN  29  42.539  37.913  27.627
  208    HB2  ASN  30           HB2      ASN  29  40.180  37.004  26.266
  209    HB3  ASN  30           HB3      ASN  29  40.707  38.537  25.556
  210   HD21  ASN  30          HD21      ASN  29  41.883  35.205  26.423
  211   HD22  ASN  30          HD22      ASN  29  42.721  35.068  24.920
  212    H    LEU  31           H        LEU  30  39.373  39.479  28.113
  213    HA   LEU  31           HA       LEU  30  39.878  42.125  27.499
  214    HB2  LEU  31           HB2      LEU  30  37.821  40.762  28.329
  215    HB3  LEU  31           HB3      LEU  30  38.361  41.218  29.948
  216    HG   LEU  31           HG       LEU  30  38.249  43.649  29.086
  217   HD11  LEU  31          HD11      LEU  30  36.633  44.010  27.248
  218   HD12  LEU  31          HD12      LEU  30  36.538  42.251  26.991
  219   HD13  LEU  31          HD13      LEU  30  38.066  43.113  26.692
  220   HD21  LEU  31          HD21      LEU  30  35.830  43.753  29.599
  221   HD22  LEU  31          HD22      LEU  30  36.695  42.681  30.726
  222   HD23  LEU  31          HD23      LEU  30  35.719  41.987  29.409
  223    H    VAL  32           H        VAL  31  40.976  40.355  30.428
  224    HA   VAL  32           HA       VAL  31  42.023  42.892  31.495
  225    HB   VAL  32           HB       VAL  31  41.730  42.019  33.748
  226   HG11  VAL  32          HG11      VAL  31  40.084  43.504  32.655
  227   HG12  VAL  32          HG12      VAL  31  39.343  42.418  33.854
  228   HG13  VAL  32          HG13      VAL  31  39.175  42.071  32.116
  229   HG21  VAL  32          HG21      VAL  31  41.708  39.591  33.278
  230   HG22  VAL  32          HG22      VAL  31  40.127  39.777  32.482
  231   HG23  VAL  32          HG23      VAL  31  40.294  40.124  34.220
  232    H    THR  33           H        THR  32  42.994  39.461  31.112
  233    HA   THR  33           HA       THR  32  45.625  40.130  32.305
  234    HB   THR  33           HB       THR  32  44.429  38.926  33.986
  235    HG1  THR  33           HG1      THR  32  46.400  38.177  34.228
  236   HG21  THR  33          HG21      THR  32  43.555  36.648  33.690
  237   HG22  THR  33          HG22      THR  32  43.894  36.748  31.946
  238   HG23  THR  33          HG23      THR  32  42.688  37.831  32.681
  239    H    ARG  34           H        ARG  33  47.469  38.982  31.501
  240    HA   ARG  34           HA       ARG  33  47.004  38.077  28.743
  241    HB2  ARG  34           HB2      ARG  33  49.455  39.174  30.071
  242    HB3  ARG  34           HB3      ARG  33  49.543  38.258  28.548
  243    HG2  ARG  34           HG2      ARG  33  47.988  39.801  27.474
  244    HG3  ARG  34           HG3      ARG  33  47.727  40.664  29.006
  245    HD2  ARG  34           HD2      ARG  33  50.230  41.165  29.001
  246    HD3  ARG  34           HD3      ARG  33  50.259  40.557  27.330
  247    HE   ARG  34           HE       ARG  33  48.186  42.422  27.443
  248   HH11  ARG  34          HH11      ARG  33  51.625  42.656  28.337
  249   HH12  ARG  34          HH12      ARG  33  51.832  44.171  27.531
  250   HH21  ARG  34          HH22      ARG  33  48.455  44.625  26.799
  251   HH22  ARG  34          HH21      ARG  33  50.029  45.341  26.801
  252    H    GLN  35           H        GLN  34  46.117  36.325  29.214
  253    HA   GLN  35           HA       GLN  34  47.908  33.950  29.232
  254    HB2  GLN  35           HB2      GLN  34  46.461  34.337  31.358
  255    HB3  GLN  35           HB3      GLN  34  45.059  34.075  30.308
  256    HG2  GLN  35           HG3      GLN  34  46.110  31.820  29.700
  257    HG3  GLN  35           HG2      GLN  34  47.247  32.103  31.041
  258   HE21  GLN  35          HE22      GLN  34  46.462  31.985  33.255
  259   HE22  GLN  35          HE21      GLN  34  44.770  32.020  33.591
  260    H    ARG  36           H        ARG  35  47.079  32.332  27.621
  261    HA   ARG  36           HA       ARG  35  44.904  33.346  25.955
  262    HB2  ARG  36           HB3      ARG  35  46.238  32.603  23.907
  263    HB3  ARG  36           HB2      ARG  35  46.545  34.168  24.670
  264    HG2  ARG  36           HG2      ARG  35  48.505  33.064  25.876
  265    HG3  ARG  36           HG3      ARG  35  48.272  31.683  24.776
  266    HD2  ARG  36           HD2      ARG  35  48.631  33.064  22.835
  267    HD3  ARG  36           HD3      ARG  35  48.575  34.552  23.805
  268    HE   ARG  36           HE       ARG  35  50.671  33.802  24.878
  269   HH11  ARG  36          HH11      ARG  35  49.902  32.620  21.596
  270   HH12  ARG  36          HH12      ARG  35  51.572  32.333  21.228
  271   HH21  ARG  36          HH22      ARG  35  52.831  33.121  24.362
  272   HH22  ARG  36          HH21      ARG  35  53.191  32.706  22.725
  273    H    TYR  37           H        TYR  36  43.731  31.950  24.612
  274    HA   TYR  37           HA       TYR  36  43.905  29.118  25.409
  275    HB2  TYR  37           HB2      TYR  36  41.635  31.023  24.944
  276    HB3  TYR  37           HB3      TYR  36  41.389  29.285  24.670
  277    HD1  TYR  37           HD1      TYR  36  42.230  31.856  27.247
  278    HD2  TYR  37           HD2      TYR  36  41.334  27.731  26.470
  279    HE1  TYR  37           HE1      TYR  36  42.079  31.435  29.678
  280    HE2  TYR  37           HE2      TYR  36  41.178  27.283  28.867
  281    HH   TYR  37           HH       TYR  36  41.700  28.056  30.903
  282   H201  CNC 101          68HC      CNC  40  21.833  23.726  38.090
  283   H202  CNC 101          69HC      CNC  40  22.238  25.370  37.541
  284   H203  CNC 101          70HC      CNC  40  20.990  24.430  36.689
  285   H251  CNC 101          65HC      CNC  40  21.083  22.591  34.298
  286   H252  CNC 101          66HC      CNC  40  20.573  22.650  36.002
  287   H253  CNC 101          67HC      CNC  40  21.013  21.094  35.259
  288   H261  CNC 101          1HC       CNC  40  23.170  22.533  33.639
  289   H262  CNC 101          2HC       CNC  40  24.579  22.534  34.699
  290   H291  CNC 101          HAD       CNC  40  25.319  19.228  33.991
  291   H292  CNC 101          HAE       CNC  40  25.880  20.844  34.279
  292    H3   CNC 101          29HC      CNC  40  23.475  20.489  36.450
  293   H301  CNC 101          3HC       CNC  40  22.383  21.561  38.893
  294   H302  CNC 101          4HC       CNC  40  21.112  21.583  37.659
  295   H311  CNC 101          5HC       CNC  40  21.516  19.466  39.212
  296   H312  CNC 101          6HC       CNC  40  22.749  19.085  37.993
  297   H331  CNC 101          HAF       CNC  40  18.774  18.860  37.034
  298   H332  CNC 101          HAG       CNC  40  19.242  20.214  37.999
  299   H351  CNC 101          74HC      CNC  40  26.306  19.792  38.745
  300   H352  CNC 101          75HC      CNC  40  25.432  19.722  37.196
  301   H353  CNC 101          76HC      CNC  40  24.528  19.715  38.729
  302   H361  CNC 101          62HC      CNC  40  26.238  20.468  40.734
  303   H362  CNC 101          63HC      CNC  40  27.493  21.204  41.760
  304   H363  CNC 101          64HC      CNC  40  26.012  22.114  41.375
  305   H371  CNC 101          7HC       CNC  40  29.367  21.099  39.934
  306   H372  CNC 101          8HC       CNC  40  28.127  19.987  39.343
  307   H401  CNC 101          HAH       CNC  40  30.470  22.157  36.796
  308   H402  CNC 101          HAI       CNC  40  30.575  22.336  38.516
  309    H8   CNC 101          30HC      CNC  40  29.165  23.195  40.201
  310   H411  CNC 101          10HC      CNC  40  27.246  22.681  42.084
  311   H412  CNC 101          9HC       CNC  40  26.636  24.233  41.467
  312   H421  CNC 101          11HC      CNC  40  28.732  25.332  41.965
  313   H422  CNC 101          12HC      CNC  40  29.503  23.786  42.381
  314   H451  CNC 101          HAJ       CNC  40  28.122  25.868  45.322
  315   H452  CNC 101          HAK       CNC  40  28.281  26.508  43.704
  316    H10  CNC 101           H10      CNC  40  29.111  25.737  39.476
  317   H461  CNC 101          59HC      CNC  40  30.543  26.746  37.654
  318   H462  CNC 101          60HC      CNC  40  30.431  28.246  36.702
  319   H463  CNC 101          61HC      CNC  40  29.642  26.761  36.119
  320   H471  CNC 101          56HC      CNC  40  29.712  27.894  39.609
  321   H472  CNC 101          57HC      CNC  40  29.364  29.449  38.816
  322   H473  CNC 101          58HC      CNC  40  28.065  28.566  39.653
  323    H13  CNC 101          33HC      CNC  40  28.279  28.859  35.942
  324   H481  CNC 101          13HC      CNC  40  26.217  29.739  37.803
  325   H482  CNC 101          14HC      CNC  40  27.798  29.773  38.620
  326   H491  CNC 101          15HC      CNC  40  28.578  31.475  37.311
  327   H492  CNC 101          16HC      CNC  40  27.810  30.831  35.843
  328   H521  CNC 101          HAL       CNC  40  25.975  33.758  37.935
  329   H522  CNC 101          HAM       CNC  40  27.611  33.273  38.306
  330   H531  CNC 101          50HC      CNC  40  25.000  29.122  33.889
  331   H532  CNC 101          51HC      CNC  40  25.753  29.984  35.252
  332   H533  CNC 101          52HC      CNC  40  26.761  29.033  34.134
  333   H541  CNC 101          53HC      CNC  40  24.517  27.504  32.643
  334   H542  CNC 101          54HC      CNC  40  22.803  27.181  32.292
  335   H543  CNC 101          55HC      CNC  40  23.883  25.845  32.758
  336   H551  CNC 101          19HC      CNC  40  21.831  28.498  33.643
  337   H552  CNC 101          20HC      CNC  40  23.253  29.282  34.337
  338   H561  CNC 101          17HC      CNC  40  20.969  27.988  35.881
  339   H562  CNC 101          18HC      CNC  40  22.423  28.706  36.619
  340    H59  CNC 101           HAC      CNC  40  22.499  30.904  36.924
  341    H18  CNC 101          31HC      CNC  40  21.710  26.232  35.582
  342   H601  CNC 101          21HC      CNC  40  21.822  26.270  32.752
  343   H602  CNC 101          22HC      CNC  40  22.108  24.573  33.177
  344   H621  CNC 101          HAN       CNC  40  18.574  24.422  33.010
  345   H622  CNC 101          HAO       CNC  40  20.073  24.034  32.167
  346   H1P1  CNC 101          27HC      CNC  40  20.488  32.560  36.403
  347   H1P2  CNC 101          28HC      CNC  40  21.575  32.658  35.013
  348    H2P  CNC 101          26HC      CNC  40  23.448  33.219  36.607
  349   H3P1  CNC 101          80HC      CNC  40  22.635  35.546  36.921
  350   H3P2  CNC 101          81HC      CNC  40  22.197  34.909  35.318
  351   H3P3  CNC 101          82HC      CNC  40  20.971  34.998  36.606
  352    H3R  CNC 101          25HC      CNC  40  23.159  31.594  40.924
  353    H2R  CNC 101           HC       CNC  40  22.256  29.932  39.536
  354   HOR7  CNC 101          HAA       CNC  40  24.310  30.863  38.219
  355    H1R  CNC 101          23HC      CNC  40  23.201  28.900  41.458
  356    H4R  CNC 101          24HC      CNC  40  25.984  31.056  40.292
  357    H2B  CNC 101           H2B      CNC  40  24.575  27.918  38.080
  358    H4B  CNC 101           H4B      CNC  40  24.097  23.231  39.740
  359   HM51  CNC 101          77HC      CNC  40  23.206  21.699  41.230
  360   HM52  CNC 101          78HC      CNC  40  21.881  22.315  42.245
  361   HM53  CNC 101          79HC      CNC  40  23.505  22.096  42.939
  362   HM61  CNC 101          71HC      CNC  40  22.346  25.566  44.429
  363   HM62  CNC 101          72HC      CNC  40  21.485  24.125  43.836
  364   HM63  CNC 101          73HC      CNC  40  23.148  23.977  44.455
  365    H7B  CNC 101           H7B      CNC  40  23.082  27.006  42.710
  366   HC32  CNC 101          32HC      CNC  40  23.841  24.424  34.378
  367   HC48  CNC 101          48HC      CNC  40  25.754  24.774  35.655
  368   HC49  CNC 101          49HC      CNC  40  26.735  24.129  37.111
  369    HN1  CNC 101           1HN      CNC  40  27.207  23.865  34.351
  370    HN2  CNC 101           2HN      CNC  40  28.124  23.262  35.713
  371    HN   CNC 101           HN       CNC  40  24.320  25.812  36.881
  372    HN3  CNC 101           3HN      CNC  40  25.824  26.296  37.808
  373    HN4  CNC 101           4HN      CNC  40  25.661  24.314  38.715
  374    HN5  CNC 101           5HN      CNC  40  24.248  24.123  37.895