*HEADER    ANTIBIOTIC                              21-OCT-04   1XT7              
*TITLE     DAPTOMYCIN NMR STRUCTURE                                              
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: DAPTOMYCIN;                                                
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: SAMPLE SUPPLIED BY ELI LILLY                          
*KEYWDS    LIPOPEPTIDE, ANTIBIOTIC                                               
*EXPDTA    NMR                                                                   
*AUTHOR    L.-J.BALL, C.M.GOULT, J.A.DONARSKI, J.MICKLEFIELD, V.RAMESH           
*REVDAT   1   16-NOV-04 1XT7    0                                                

  3 ASN  HN      3 ASN  HA      2.40 
  4 ASP  HN      4 ASP  HB3     3.70 
  5 THR  HN      5 THR  HA      2.80 
  5 THR  HA      6 GLY  HN      2.40 
  5 THR  HN      5 THR  HB      3.61 
  5 THR  HB      6 GLY  HN      3.76 
  7 ORN  HA      8 ASP  HN      2.96 
  7 ORN  HN      7 ORN  HB2     3.83 
  7 ORN  HN      7 ORN  HB3     3.83 
  8 ASP  HA      9 ALD  HN      2.99 
  8 ASP  HB2     9 ALD  HN      3.79 
  8 ASP  HB3     9 ALD  HN      3.79 
  9 ALD  HA     10 ASP  HN      3.08 
  8 ASP  HN     10 ASP  HA      5.50 
 10 ASP  HN     10 ASP  HA      2.59 
 10 ASP  HN     10 ASP  HB2     3.98 
 10 ASP  HN     10 ASP  HB3     3.98 
  9 ALD  HN     11 GLY  QA      5.04 
 11 GLY  HN     12 SED  HA      2.40 
 12 SED  HA     14 KYN  HN      2.86 
  4 ASP  HN      4 ASP  HB2     3.70 
 13 GLM  HN     13 GLM  HB      3.58 
 13 GLM  HB     14 KYN  HN      3.39 
 14 KYN  HN     14 KYN  HB2     3.83 
 14 KYN  HN     14 KYN  HB3     3.83 
  2 TRP  HA      2 TRP  HE3     4.23 
  7 ORN  HN      7 ORN  QG      4.41 
 14 KYN  HB2    14 KYN  HI      3.11 
 13 GLM  HN     14 KYN  HI      3.05 
 14 KYN  HB3    14 KYN  HI      3.11 
  5 THR  OG1    14 KYN  C       1.34 
  5 THR  HN     13 GLM  QG1     6.57 
 13 GLM  QG1    14 KYN  HN      6.29 
  7 ORN  HA      7 ORN  HB2     2.90 
  7 ORN  HA      7 ORN  HB3     2.90 
  2 TRP  HA      2 TRP  HD1     4.94 
 12 SED  HA     13 GLM  QG1     6.57 
  2 TRP  HN      2 TRP  QB      3.52 
  2 TRP  QB      3 ASN  HN      5.02 
  4 ASP  HN      4 ASP  QB      3.41 
  4 ASP  QB     14 KYN  HN      6.07 
  6 GLY  HN      6 GLY  QA      2.55 
  7 ORN  HN      7 ORN  QB      3.51 
 10 ASP  HN     10 ASP  QB      3.81 
 12 SED  HN     13 GLM  QG2     4.50 
 12 SED  HN     14 KYN  QB      4.61 
 13 GLM  HA     13 GLM  QG2     3.68 
 13 GLM  HB     13 GLM  QG2     2.59 
 13 GLM  QG2    14 KYN  HN      6.23 
 14 KYN  QB     14 KYN  HH      5.17 
 14 KYN  QB     14 KYN  HI      2.87 

  Entry H atom name         Submitted Coord H atom name
    1   1H10  DKA   1          1H1       DEC   1  12.482  -9.696   6.032
    2   2H10  DKA   1          2H1       DEC   1  12.068  -8.503   7.281
    3   3H10  DKA   1          3H1       DEC   1  12.032  -8.038   5.567
    4   1H9   DKA   1          2H2       DEC   1  10.177 -10.072   6.920
    5   2H9   DKA   1          3H2       DEC   1   9.731  -8.414   6.464
    6   1H8   DKA   1          2H3       DEC   1  10.646 -10.589   4.503
    7   2H8   DKA   1          3H3       DEC   1  10.116  -8.960   4.056
    8   1H7   DKA   1          2H4       DEC   1   8.352 -11.044   5.459
    9   2H7   DKA   1          3H4       DEC   1   8.393 -10.777   3.708
   10   1H6   DKA   1          2H5       DEC   1   7.522  -8.719   5.806
   11   2H6   DKA   1          3H5       DEC   1   7.656  -8.398   4.063
   12   1H5   DKA   1          2H6       DEC   1   5.471  -9.911   3.533
   13   2H5   DKA   1          3H6       DEC   1   5.826 -10.487   5.361
   14   1H4   DKA   1          2H7       DEC   1   4.997  -8.163   5.732
   15   2H4   DKA   1          3H7       DEC   1   5.208  -7.807   4.010
   16   1H3   DKA   1          2H8       DEC   1   2.880  -8.197   4.364
   17   2H3   DKA   1          3H8       DEC   1   3.508  -9.587   3.459
   18   1H2   DKA   1          2HA       DEC   1   3.538 -10.956   5.526
   19   2H2   DKA   1          3HA       DEC   1   3.069  -9.546   6.493
   20    H    TRP   2           HN       TRP   2   1.207  -9.592   3.552
   21    HA   TRP   2           HA       TRP   2  -0.872 -11.314   4.730
   22   1HB   TRP   2          2HB       TRP   2  -2.563  -9.449   4.614
   23   2HB   TRP   2          3HB       TRP   2  -1.346  -9.232   5.874
   24    HD1  TRP   2           HD1      TRP   2  -2.353  -7.762   2.404
   25    HE1  TRP   2           HE1      TRP   2  -1.181  -5.597   2.022
   26    HE3  TRP   2           HE3      TRP   2   0.596  -7.797   6.524
   27    HZ2  TRP   2           HZ2      TRP   2   0.769  -4.083   3.247
   28    HZ3  TRP   2           HZ3      TRP   2   2.158  -5.916   6.842
   29    HH2  TRP   2           HH2      TRP   2   2.244  -4.082   5.223
   30    H    ASN   3           HN       ASN   3  -2.434 -12.001   3.176
   31    HA   ASN   3           HA       ASN   3  -3.041 -12.721   1.111
   32   1HB   ASN   3          2HB       ASN   3  -2.784  -9.727   0.528
   33   2HB   ASN   3          3HB       ASN   3  -3.576 -10.906  -0.528
   34   1HD2  ASN   3          1HD2      ASN   3  -5.773 -11.520  -0.016
   35   2HD2  ASN   3          2HD2      ASN   3  -6.584 -10.901   1.365
   36    H    ASP   4           HN       ASP   4  -0.741 -13.768   1.188
   37    HA   ASP   4           HA       ASP   4   1.097 -12.833  -0.898
   38   1HB   ASP   4          2HB       ASP   4   0.917 -15.506   0.592
   39   2HB   ASP   4          3HB       ASP   4   2.136 -15.110  -0.629
   40    HD2  ASP   4           HD2      ASP   4   4.008 -14.084   0.264
   41    H    THR   5           HN       THR   5  -1.549 -15.257  -0.587
   42    HA   THR   5           HA       THR   5  -1.684 -15.785  -3.448
   43    HB   THR   5           HB       THR   5  -4.077 -16.509  -2.853
   44   1HG2  THR   5          1HG2      THR   5  -3.378 -18.564  -1.663
   45   2HG2  THR   5          2HG2      THR   5  -2.248 -18.158  -2.971
   46   3HG2  THR   5          3HG2      THR   5  -1.811 -17.824  -1.279
   47    H    GLY   6           HN       GLY   6  -3.290 -14.830  -4.880
   48   1HA   GLY   6          2HA       GLY   6  -4.719 -13.320  -5.748
   49   2HA   GLY   6          1HA       GLY   6  -5.469 -13.435  -4.163
   50   1HN   ORN   7          HN        ORN   7  -4.960 -11.712  -2.598
   51    HA   ORN   7           HA       ORN   7  -4.860  -9.539  -2.004
   52   1HB   ORN   7          2HB       ORN   7  -3.604  -8.763  -4.675
   53   2HB   ORN   7          3HB       ORN   7  -3.869  -7.740  -3.260
   54   1HG   ORN   7          2HG       ORN   7  -2.035 -10.190  -3.348
   55   2HG   ORN   7          3HG       ORN   7  -2.323  -9.188  -1.916
   56   1HD   ORN   7          2HD       ORN   7  -1.135  -8.125  -4.531
   57   2HD   ORN   7          3HD       ORN   7  -0.172  -8.706  -3.164
   58   1HNE  ORN   7          1HZ       ORN   7  -1.193  -6.996  -1.792
   59   2HNE  ORN   7          2HZ       ORN   7  -2.024  -6.405  -3.104
   60   3HNE  ORN   7          3HZ       ORN   7  -0.370  -6.357  -3.080
   61    H    ASP   8           HN       ASP   8  -7.077 -10.869  -2.844
   62    HA   ASP   8           HA       ASP   8  -8.789  -8.673  -3.514
   63   1HB   ASP   8          2HB       ASP   8  -7.944  -9.423  -5.848
   64   2HB   ASP   8          3HB       ASP   8  -8.774 -10.956  -5.564
   65    HD2  ASP   8           HD2      ASP   8 -10.947 -10.838  -6.403
   66    H    DAL   9           HN       ALD   9 -10.806  -9.128  -2.531
   67    HA   DAL   9           HA       ALD   9 -12.486 -10.275  -1.514
   68   1HB   DAL   9          1HB       ALD   9 -10.105 -11.802  -0.335
   69   2HB   DAL   9          2HB       ALD   9 -11.711 -11.604   0.401
   70   3HB   DAL   9          3HB       ALD   9 -10.655 -10.196   0.185
   71    H    ASP  10           HN       ASP  10 -12.323 -11.326  -4.131
   72    HA   ASP  10           HA       ASP  10 -12.403 -14.277  -3.765
   73   1HB   ASP  10          3HB       ASP  10 -14.714 -13.338  -3.540
   74   2HB   ASP  10          2HB       ASP  10 -14.574 -12.640  -5.161
   75    HD2  ASP  10           HD2      ASP  10 -15.539 -15.630  -6.597
   76    H    GLY  11           HN       GLY  11 -10.174 -13.826  -4.786
   77   1HA   GLY  11          2HA       GLY  11 -10.361 -14.368  -7.635
   78   2HA   GLY  11          1HA       GLY  11  -9.716 -12.760  -7.268
   79    H    DSN  12           HN       SED  12  -8.885 -16.106  -7.519
   80    HA   DSN  12           HA       SED  12  -6.085 -15.417  -7.077
   81   1HB   DSN  12          2HB       SED  12  -7.372 -18.094  -7.819
   82   2HB   DSN  12          3HB       SED  12  -6.798 -16.879  -8.977
   83    HOG  DSN  12           HG       SED  12  -4.702 -17.149  -8.016
   84    HE2  LME  13           HE2      GLM  13 -11.406 -19.343  -4.614
   85   1HG   LME  13          2HG2      GLM  13  -7.996 -21.254  -4.601
   86   2HG   LME  13          3HG2      GLM  13  -8.146 -19.811  -5.613
   87    HB   LME  13           HB       GLM  13  -7.342 -19.887  -2.661
   88   1H1   LME  13          1HG1      GLM  13  -5.669 -19.399  -5.174
   89   2H1   LME  13          2HG1      GLM  13  -5.085 -19.146  -3.514
   90   3H1   LME  13          3HG1      GLM  13  -5.565 -20.764  -4.049
   91    HA   LME  13           HA       GLM  13  -8.618 -17.889  -3.131
   92    HN2  LME  13           HN       GLM  13  -8.573 -17.234  -5.260
   93    HA   KYN  14           HA       KYN  14  -5.492 -14.241  -1.899
   94    H    KYN  14           HN       KYN  14  -6.867 -15.400  -3.322
   95   1HB   KYN  14          2HB       KYN  14  -7.773 -13.755  -1.437
   96   2HB   KYN  14          3HB       KYN  14  -6.781 -13.613   0.014
   97   2HE   KYN  14          HI        KYN  14  -8.331 -13.027   1.688
   98    HZ   KYN  14           HT       KYN  14 -10.344 -11.995   2.681
   99   1HE   KYN  14          HH        KYN  14 -12.604 -12.962   2.223
  100   1HD   KYN  14          HZ        KYN  14 -12.833 -14.951   0.771
  101   1H1   KYN  14          1HE       KYN  14 -11.716 -16.558  -0.569
  102   2H1   KYN  14          2HE       KYN  14  -9.971 -16.579  -0.818