*HEADER   OCTREOTIDE                              26-NOV-96   1SOC    
*TITLE    NMR STUDY OF THE BACKBONE CONFORMATIONAL EQUILIBRIA OF      
*TITLE   2 SANDOSTATIN, MINIMIZED AVERAGE BETA-SHEET STRUCTURE        
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: SANDOSTATIN;                                     
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 SYNONYM: OCTREOTIDE;                                       
*COMPND  5 ENGINEERED: YES                                            
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 SYNTHETIC: YES;                                            
*SOURCE  3 OTHER_DETAILS: DONATED BY SANDOZ.  IT INCLUDES THE ACTIVE  
*SOURCE  4 SEQUENCE OF SOMATOSTATIN PHE-TRP-LYS-THR                   
*KEYWDS   OCTREOTIDE, SANDOSTATIN                                     
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   G.MELACINI,Q.ZHU,M.GOODMAN                                  
*REVDAT  1   21-APR-97 1SOC    0                                      


!BIOSYM restraint 1
!
#remote_prochiral_center
!
#chiral
1:PHE_1:CA        R
1:CYS_2:CA        R
1:PHE_3:CA        S
1:TRP_4:CA        R
1:LYS_5:CA        S
1:THR_6:CA        S
1:THR_6:CB        R
1:CYS_7:CA        R
1:THR_8:CA        R
1:THR_8:CB        R
!
#NOE_distance
1:CYS_2:HA         1:PHE_3:HN          1.741  2.741  2.241 15.00 15.00 100.000  0.00
1:PHE_3:HN         1:PHE_3:HA          2.252  3.252  2.752 15.00 15.00 100.000  0.00
1:TRP_4:HN         1:PHE_3:HA          1.435  2.435  1.935 15.00 15.00 100.000  0.00
1:TRP_4:HN         1:TRP_4:HA          2.043  3.043  2.543 15.00 15.00 100.000  0.00
1:LYS_5:HN         1:TRP_4:HA          1.518  2.518  2.018 15.00 15.00 100.000  0.00
1:LYS_5:HN         1:LYS_5:HA          2.111  3.111  2.611 15.00 15.00 100.000  0.00
1:LYS_5:HN         1:THR_6:HN          2.077  3.077  2.577 15.00 15.00 100.000  0.00
1:THR_6:HN         1:THR_6:HA          2.109  3.109  2.609 15.00 15.00 100.000  0.00
1:CYS_7:HN         1:THR_6:HA          1.611  2.611  2.111 15.00 15.00 100.000  0.00
1:CYS_7:HN         1:THR_6:HN          2.900  3.900  3.400 15.00 15.00 100.000  0.00
1:CYS_7:HN         1:CYS_7:HA          2.276  3.276  2.776 15.00 15.00 100.000  0.00
1:CYS_7:HN         1:THR_8:HN          2.593  3.593  3.093 15.00 15.00 100.000  0.00
1:THR_8:HN         1:CYS_7:HA          1.685  2.685  2.185 15.00 15.00 100.000  0.00
1:THR_8:HN         1:THR_8:HA          2.480  3.480  2.980 15.00 15.00 100.000  0.00

  Entry H atom name         Submitted Coord H atom name
    1   1HN   DPN   1          1H        PHE   1   2.995  -0.244  -8.544
    2   2HN   DPN   1          2H        PHE   1   3.335  -1.275  -7.324
    3    HA   DPN   1           HA       PHE   1   1.126   0.691  -7.416
    4   1HB   DPN   1          1HB       PHE   1   3.396   1.679  -7.184
    5   2HB   DPN   1          2HB       PHE   1   3.757   0.660  -5.817
    6    HD1  DPN   1           HD1      PHE   1   3.090   1.361  -3.577
    7    HD2  DPN   1           HD2      PHE   1   1.448   3.418  -6.979
    8    HE1  DPN   1           HE1      PHE   1   2.146   3.081  -2.091
    9    HE2  DPN   1           HE2      PHE   1   0.499   5.123  -5.476
   10    HZ   DPN   1           HZ       PHE   1   0.846   4.958  -3.034
    1    H    CYS   2           H        CYS   2   2.737  -1.524  -5.044
    2    HA   CYS   2           HA       CYS   2   0.277  -1.260  -3.310
    3   1HB   CYS   2          2HB       CYS   2  -0.120  -3.284  -4.793
    4   2HB   CYS   2          1HB       CYS   2   1.261  -4.074  -4.010
    5    H    PHE   3           H        PHE   3   1.305  -0.215  -1.687
    6    HA   PHE   3           HA       PHE   3   3.632  -1.652  -0.270
    7   1HB   PHE   3          2HB       PHE   3   4.375   0.298  -1.698
    8   2HB   PHE   3          1HB       PHE   3   3.326   1.367  -0.804
    9    HD1  PHE   3           HD2      PHE   3   6.335  -0.871  -0.512
   10    HD2  PHE   3           HD1      PHE   3   4.059   2.258   1.367
   11    HE1  PHE   3           HE2      PHE   3   8.151  -0.514   1.114
   12    HE2  PHE   3           HE1      PHE   3   5.884   2.604   2.983
   13    HZ   PHE   3           HZ       PHE   3   7.930   1.220   2.862
   14   1HN   DTR   4           H        TRP   4   2.168  -2.600   1.163
   15    HA   DTR   4           HA       TRP   4   1.730  -1.022   3.604
   16   1HB   DTR   4          1HB       TRP   4   2.377  -3.493   3.507
   17   2HB   DTR   4          2HB       TRP   4   0.739  -3.883   3.022
   18    HD1  DTR   4           HD1      TRP   4   2.847  -2.695   6.066
   19    HE1  DTR   4           HE1      TRP   4   1.485  -2.815   8.340
   20    HZ2  DTR   4           HZ2      TRP   4  -1.252  -3.280   8.943
   21    HH2  DTR   4           HH2      TRP   4  -3.449  -3.751   7.899
   22    HZ3  DTR   4           HZ3      TRP   4  -3.661  -3.996   5.457
   23    HE3  DTR   4           HE3      TRP   4  -1.688  -3.775   3.981
   24    H    LYS   5           H        LYS   5  -0.016  -0.009   4.354
   25    HA   LYS   5           HA       LYS   5  -2.796  -0.340   3.306
   26   1HB   LYS   5          2HB       LYS   5  -1.568   1.855   5.085
   27   2HB   LYS   5          1HB       LYS   5  -3.268   1.753   4.663
   28   1HG   LYS   5          2HG       LYS   5  -3.451  -0.521   5.753
   29   2HG   LYS   5          1HG       LYS   5  -1.754  -0.449   6.210
   30   1HD   LYS   5          2HD       LYS   5  -2.210   1.664   7.555
   31   2HD   LYS   5          1HD       LYS   5  -3.920   1.556   7.121
   32   1HE   LYS   5          2HE       LYS   5  -4.048  -0.742   8.243
   33   2HE   LYS   5          1HE       LYS   5  -2.341  -0.614   8.684
   34   1HZ   LYS   5          1HZ       LYS   5  -4.463   1.304   9.526
   35   2HZ   LYS   5          2HZ       LYS   5  -2.886   1.428   9.929
   36    H    THR   6           H        THR   6  -0.130   1.641   2.248
   37    HA   THR   6           HA       THR   6  -1.835   3.291   0.333
   38    HB   THR   6           HB       THR   6   0.321   4.121  -0.598
   39    HG1  THR   6           HG1      THR   6   1.391   2.102   0.737
   40   1HG2  THR   6          1HG2      THR   6  -0.768   5.460   1.218
   41   2HG2  THR   6          2HG2      THR   6   0.148   4.546   2.445
   42   3HG2  THR   6          3HG2      THR   6   1.008   5.572   1.277
   43    H    CYS   7           H        CYS   7  -2.835   1.400  -0.558
   44    HA   CYS   7           HA       CYS   7  -1.199   0.082  -2.770
   45   1HB   CYS   7          2HB       CYS   7  -1.327  -1.408  -0.750
   46   2HB   CYS   7          1HB       CYS   7  -3.091  -1.303  -0.752
   47   1HN   THO   8           HN       THR   8  -2.049  -0.263  -4.632
   48    HA   THO   8           HA       THR   8  -4.938  -0.318  -5.279
   49    HB   THO   8           HB       THR   8  -3.362   2.196  -6.131
   50   1HG2  THO   8          1HG2      THR   8  -5.506   2.962  -7.214
   51   2HG2  THO   8          2HG2      THR   8  -4.861   1.528  -8.039
   52   3HG2  THO   8          3HG2      THR   8  -6.244   1.371  -6.919
   53    HG1  THO   8           HG1      THR   8  -4.719   1.724  -4.020
   54   1H    THO   8          1HT       THR   8  -4.105  -0.661  -7.597
   55   2H    THO   8          2HT       THR   8  -3.261  -1.694  -6.460
   56    HO   THO   8           HT       THR   8  -1.498  -0.197  -6.466
   
  No H/Q in entry =          56