*HEADER   CYANOBACTERIAL TOXIN                    14-FEB-96   1EVD    
*TITLE    CYANOBACTERIAL TOXIN, PHOSPHATASE-1/-2A INHIBITOR, NMR      
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: MOTUPORIN;                                       
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 SYNONYM: NODULARIN-V                                       
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: PRODUCING ORGANISM NOT KNOWN;         
*SOURCE  3 OTHER_DETAILS: ISOLATED FROM MARINE SPONGE                 
*KEYWDS   CYANOBACTERIAL TOXIN, PHOSPHATASE-1/-2A INHIBITOR           
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   J.R.BAGU,B.D.SYKES                                          
*REVDAT  1   08-NOV-96 1EVD    0                                      

!BIOSYM restraint 1
!
#remote_prochiral_center
!
#NOE_distance
1:MASP_1:HN        1:MASP_1:HA        -1.000  5.000  3.300 10.00 10.00 1000.000  0.00
1:MASP_1:HN        1:MDHB_5:HM*       -1.000  4.800  3.300 10.00 10.00 1000.000  0.00
1:MASP_1:HN        1:GLU_4:HG*        -1.000  4.300  3.300 10.00 10.00 1000.000  0.00
1:MASP_1:HN        1:MASP_1:HG*       -1.000  4.200  2.700 10.00 10.00 1000.000  0.00
1:VAL_2:HN         1:ADDA_3:HN        -1.000  3.900  3.900 10.00 10.00 1000.000  0.00
1:VAL_2:HN         1:VAL_2:HA         -1.000  5.000  3.300 10.00 10.00 1000.000  0.00
1:VAL_2:HN         1:MASP_1:HB        -1.000  2.700  2.700 10.00 10.00 1000.000  0.00
1:VAL_2:HN         1:VAL_2:HG*        -1.000  4.853  4.853 10.00 10.00 1000.000  0.00
1:GLU_4:HN         1:GLU_4:HA         -1.000  5.000  3.300 10.00 10.00 1000.000  0.00
1:GLU_4:HN         1:ADDA_3:H1        -1.000  2.700  2.700 10.00 10.00 1000.000  0.00
1:GLU_4:HN         1:GLU_4:HG*        -1.000  3.921  3.921 10.00 10.00 1000.000  0.00
1:GLU_4:HN         1:GLU_4:HB*        -1.000  3.847  3.847 10.00 10.00 1000.000  0.00
1:GLU_4:HN         1:ADDA_3:H2*       -1.000  4.800  3.300 10.00 10.00 1000.000  0.00
1:ADDA_3:HN        1:ADDA_3:HB        -1.000  3.300  3.300 10.00 10.00 1000.000  0.00
1:ADDA_3:HN        1:ADDA_3:HA        -1.000  5.000  3.300 10.00 10.00 1000.000  0.00
1:ADDA_3:HN        1:ADDA_3:H1        -1.000  3.300  3.300 10.00 10.00 1000.000  0.00
1:ADDA_3:HN        1:ADDA_3:H2*       -1.000  6.500  5.000 10.00 10.00 1000.000  0.00
1:MDHB_5:HB        1:MDHB_5:HG*       -1.000  6.500  2.700 10.00 10.00 1000.000  0.00
1:ADDA_3:HG        1:ADDA_3:HB        -1.000  5.000  3.300 10.00 10.00 1000.000  0.00
1:ADDA_3:HG        1:ADDA_3:HE        -1.000  5.000  2.700 10.00 10.00 1000.000  0.00
1:ADDA_3:HG        1:ADDA_3:HA        -1.000  2.700  2.700 10.00 10.00 1000.000  0.00
1:ADDA_3:HG        1:ADDA_3:H3*       -1.000  6.500  4.500 10.00 10.00 1000.000  0.00
1:ADDA_3:HG        1:ADDA_3:H2*       -1.000  6.500  3.300 10.00 10.00 1000.000  0.00
1:ADDA_3:HB        1:ADDA_3:HA        -1.000  5.000  3.300 10.00 10.00 1000.000  0.00
1:ADDA_3:HB        1:ADDA_3:H1        -1.000  2.700  2.700 10.00 10.00 1000.000  0.00
1:ADDA_3:HB        1:ADDA_3:H3*       -1.000  4.200  2.700 10.00 10.00 1000.000  0.00
1:ADDA_3:HB        1:ADDA_3:H2*       -1.000  4.800  3.300 10.00 10.00 1000.000  0.00
1:ADDA_3:HE        1:ADDA_3:HH        -1.000  5.000  3.300 10.00 10.00 1000.000  0.00
1:ADDA_3:HE        1:ADDA_3:HI*       -1.000  5.000  3.506 10.00 10.00 1000.000  0.00
1:ADDA_3:HE        1:ADDA_3:HF        -1.000  5.000  3.300 10.00 10.00 1000.000  0.00
1:ADDA_3:HE        1:ADDA_3:H3*       -1.000  5.400  3.900 10.00 10.00 1000.000  0.00
1:ADDA_3:HE        1:ADDA_3:H4*       -1.000  4.200  2.700 10.00 10.00 1000.000  0.00
1:ADDA_3:HA        1:ADDA_3:H1        -1.000  5.000  3.300 10.00 10.00 1000.000  0.00
1:ADDA_3:HA        1:ADDA_3:H2*       -1.000  4.800  3.300 10.00 10.00 1000.000  0.00
1:VAL_2:HA         1:VAL_2:HB         -1.000  2.700  2.700 10.00 10.00 1000.000  0.00
1:VAL_2:HA         1:VAL_2:HG*        -1.000  4.853  4.853 10.00 10.00 1000.000  0.00
1:GLU_4:HA         1:GLU_4:HB*        -1.000  2.553  2.553 10.00 10.00 1000.000  0.00
1:MASP_1:HA        1:MASP_1:HB        -1.000  2.700  2.700 10.00 10.00 1000.000  0.00
1:MASP_1:HA        1:MASP_1:HG*       -1.000  4.200  2.700 10.00 10.00 1000.000  0.00
1:ADDA_3:HH        1:ADDA_3:HI*       -1.000  5.000  2.887 10.00 10.00 1000.000  0.00
1:ADDA_3:HH        1:ADDA_3:HF        -1.000  3.300  3.300 10.00 10.00 1000.000  0.00
1:ADDA_3:HH        1:ADDA_3:H4*       -1.000  5.400  3.900 10.00 10.00 1000.000  0.00
1:MASP_1:HB        1:MASP_1:HG*       -1.000  6.500  2.700 10.00 10.00 1000.000  0.00
1:ADDA_3:H1        1:ADDA_3:H2*       -1.000  6.500  2.700 10.00 10.00 1000.000  0.00
1:ADDA_3:HF        1:ADDA_3:H3*       -1.000  4.200  2.700 10.00 10.00 1000.000  0.00
1:VAL_2:HB         1:VAL_2:HG*        -1.000  5.000  4.218 10.00 10.00 1000.000  0.00
!
#3J_dihedral
1:VAL_2:HN         1:VAL_2:N          1:VAL_2:CA         1:VAL_2:HA          9.71  0.20 30.00 30.00 1000.000  152.6  -152.6 !A=6.800, B=-1.300, C=2.500
1:ADDA_3:HN        1:ADDA_3:N         1:ADDA_3:CA        1:ADDA_3:HA         9.34  0.20 30.00 30.00 1000.000  148.8  -148.8 !A=6.800, B=-1.300, C=2.500

  Entry H atom name         Submitted Coord H atom name
    1    H2   ACB   1           HA       MAS   1   4.178   2.737  -3.108
    2   1HN2  ACB   1           HN       MAS   1   4.212   2.446  -0.037
    3    H3   ACB   1           HB       MAS   1   2.571   4.520  -2.743
    4   1H4   ACB   1          1HG       MAS   1   4.853   5.028  -3.270
    5   2H4   ACB   1          2HG       MAS   1   4.192   6.216  -2.186
    6   3H4   ACB   1          3HG       MAS   1   5.274   5.007  -1.597
    1    H    VAL   2           H        VAL   2   1.059   5.482  -1.599
    2    HA   VAL   2           HA       VAL   2   1.548   5.833   1.415
    3    HB   VAL   2           HB       VAL   2   1.187   7.863   1.260
    4   1HG1  VAL   2          3HG2      VAL   2   1.546   8.018  -1.066
    5   2HG1  VAL   2          1HG2      VAL   2  -0.168   7.661  -1.388
    6   3HG1  VAL   2          2HG2      VAL   2   0.296   9.193  -0.577
    7   1HG2  VAL   2          2HG1      VAL   2  -0.984   7.458   2.165
    8   2HG2  VAL   2          3HG1      VAL   2  -0.998   8.921   1.154
    9   3HG2  VAL   2          1HG1      VAL   2  -1.665   7.396   0.524
   10    H2   ADD   3           H1       ADD   3   0.663   0.893   1.940
   11   1HM2  ADD   3          1H2       ADD   3  -0.307   0.152   3.957
   12   2HM2  ADD   3          2H2       ADD   3  -1.473   0.122   2.668
   13   3HM2  ADD   3          3H2       ADD   3  -1.548   1.362   3.891
   14    H3   ADD   3           HA       ADD   3  -1.517   2.888   1.818
   15   1HN3  ADD   3           HN       ADD   3   1.183   3.351   0.549
   16   1H4   ADD   3           HB       ADD   3  -0.425   0.946  -0.249
   17   1H5   ADD   3           HG       ADD   3  -3.139   2.230   0.495
   18   1HM6  ADD   3          1H3       ADD   3  -1.707  -0.386  -2.240
   19   2HM6  ADD   3          2H3       ADD   3  -2.399   0.807  -3.326
   20   3HM6  ADD   3          3H3       ADD   3  -1.038   1.297  -2.345
   21   1H7   ADD   3           HE       ADD   3  -4.807   0.964  -0.524
   22    H8   ADD   3           HF       ADD   3  -3.747  -0.687  -2.889
   23   1HM8  ADD   3          1H4       ADD   3  -5.339   0.073  -4.387
   24   2HM8  ADD   3          2H4       ADD   3  -4.279   1.378  -3.831
   25   3HM8  ADD   3          3H4       ADD   3  -5.888   1.275  -3.149
   26    H9   ADD   3           HH       ADD   3  -5.093  -1.571  -0.918
   27   1HM9  ADD   3          1H5       ADD   3  -7.646   0.078  -3.283
   28   2HM9  ADD   3          2H5       ADD   3  -8.180  -1.648  -3.035
   29   3HM9  ADD   3          3H5       ADD   3  -6.783  -1.261  -3.906
   30   1H'   ADD   3          1HI       ADD   3  -4.827  -2.168  -3.708
   31   2H'   ADD   3          2HI       ADD   3  -4.211  -2.970  -2.344
   32    H2'  ADD   3           HK1      ADD   3  -5.648  -3.706  -5.135
   33    H3'  ADD   3           HM1      ADD   3  -7.553  -5.085  -5.779
   34    H4'  ADD   3           HP       ADD   3  -9.195  -5.814  -4.083
   35    H5'  ADD   3           HM2      ADD   3  -8.871  -5.213  -1.704
   36    H6'  ADD   3           HK2      ADD   3  -6.955  -3.819  -1.029
   37   1HN   ILG   4           H        GLU   4   2.037   0.986   3.403
   38    HA   ILG   4           HA       GLU   4   2.509   3.633   4.934
   39   1HB   ILG   4          1HB       GLU   4   3.991   3.811   3.314
   40   2HB   ILG   4          2HB       GLU   4   4.800   3.383   4.675
   41   1HG   ILG   4          1HG       GLU   4   5.896   1.596   3.724
   42   2HG   ILG   4          2HG       GLU   4   4.649   0.702   3.511
   43   1HM   MDH   5          1HM       MDH   5   7.445   2.578   1.947
   44   2HM   MDH   5          2HM       MDH   5   7.772   0.868   2.288
   45   3HM   MDH   5          3HM       MDH   5   8.357   1.696   0.831
   46    HB   MDH   5           HB       MDH   5   7.889  -0.359  -1.828
   47   1HG   MDH   5          1HG       MDH   5   9.111  -0.247   0.854
   48   2HG   MDH   5          2HG       MDH   5   9.345  -1.418  -0.380
   49   3HG   MDH   5          3HG       MDH   5   7.988  -1.593   0.793
   
  No H/Q in entry =          49