*HEADER    DEOXYRIBONUCLEIC ACID                   10-JUN-98   1BHR      
*TITLE     2'-DEOXY-ISOGUANOSINE BASE PAIRED TO THYMIDINE, NMR,          
*TITLE    2 MINIMIZED AVERAGE STRUCTURE                                  
*COMPND    MOL_ID: 1;                                                    
*COMPND   2 MOLECULE: DNA (5'-D(*CP*GP*CP*XP*AP*AP*TP*TP*TP*GP*CP*       
*COMPND   3 G)-3') SELF-COMPLEMENTARY DUPLEX;                            
*COMPND   4 CHAIN: A, B;                                                 
*COMPND   5 ENGINEERED: YES;                                             
*COMPND   6 OTHER_DETAILS: X IS ISOGUANOSINE                             
*SOURCE    MOL_ID: 1;                                                    
*SOURCE   2 SYNTHETIC: SYNTHESIZED WITH ISOGUANOSINE PHOSPHORAMIDITE     
*KEYWDS    DEOXYRIBONUCLEIC ACID, ISOGUANOSINE-THYMIDINE MISMATCH        
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                              
*AUTHOR    H.ROBINSON,Y.-G.GAO,C.BAUER,C.ROBERTS,C.SWITZER,A.H.-J.WANG   
*REVDAT   1   12-OCT-04 1BHR    0   

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 (resid 22 and name H4') (resid 22 and name H8) 4.77 1.30 1.70
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 (resid 22 and name H4') (resid 23 and name H5'') 4.97 1.30 1.70
assign
 (resid 22 and name H4') (resid 23 and name H5') 3.34 0.50 0.90
assign
 (resid 22 and name H4') (resid 23 and name H4') 5.69 2.00 2.00
assign
 (resid 22 and name H4') (resid 23 and name H5) 5.27 1.30 1.70
assign
 (resid 22 and name H4') (resid 23 and name H6) 5.29 1.30 1.70
assign
 (resid 22 and name H3') (resid 22 and name H2') 2.38 0.50 0.90
assign
 (resid 22 and name H3') (resid 22 and name H2'') 2.85 0.50 0.90
assign
 (resid 22 and name H3') (resid 22 and name H1') 3.52 0.80 1.30
assign
 (resid 22 and name H3') (resid 22 and name H8) 4.29 0.80 1.30
assign
 (resid 22 and name H3') (resid 23 and name H5'') 5.51 2.00 2.00
assign
 (resid 22 and name H3') (resid 23 and name H5') 4.76 1.30 1.70
assign
 (resid 22 and name H3') (resid 23 and name H2') 6.24 2.00 2.00
assign
 (resid 22 and name H3') (resid 23 and name H5) 4.80 1.30 1.70
assign
 (resid 22 and name H3') (resid 23 and name H6) 4.99 1.30 1.70
assign
 (resid 22 and name H2') (resid 22 and name H1') 3.12 0.50 0.90
assign
 (resid 22 and name H2') (resid 22 and name H8) 2.46 0.50 0.90
assign
 (resid 22 and name H2') (resid 23 and name H5'') 6.02 2.00 2.00
assign
 (resid 22 and name H2') (resid 23 and name H5') 4.91 1.30 1.70
assign
 (resid 22 and name H2') (resid 23 and name H4') 6.62 2.00 2.00
assign
 (resid 22 and name H2') (resid 23 and name H3') 6.58 2.00 2.00
assign
 (resid 22 and name H2') (resid 23 and name H2') 5.91 2.00 2.00
assign
 (resid 22 and name H2') (resid 23 and name H2'') 7.80 2.00 2.00
assign
 (resid 22 and name H2') (resid 23 and name H5) 3.49 0.50 0.90
assign
 (resid 22 and name H2') (resid 23 and name H6) 4.22 0.80 1.30
assign
 (resid 22 and name H2'') (resid 22 and name H1') 2.59 0.50 0.90
assign
 (resid 22 and name H2'') (resid 22 and name H8) 3.89 0.80 1.30
assign
 (resid 22 and name H2'') (resid 23 and name H5'') 4.55 1.30 1.70
assign
 (resid 22 and name H2'') (resid 23 and name H5') 3.71 0.80 1.30
assign
 (resid 22 and name H2'') (resid 23 and name H4') 5.25 1.30 1.70
assign
 (resid 22 and name H2'') (resid 23 and name H3') 4.88 1.30 1.70
assign
 (resid 22 and name H2'') (resid 23 and name H2') 4.34 0.80 1.30
assign
 (resid 22 and name H2'') (resid 23 and name H2'') 6.17 2.00 2.00
assign
 (resid 22 and name H2'') (resid 23 and name H1') 5.44 1.30 1.70
assign
 (resid 22 and name H2'') (resid 23 and name H5) 2.97 0.50 0.90
assign
 (resid 22 and name H2'') (resid 23 and name H6) 2.65 0.50 0.90
assign
 (resid 22 and name H1') (resid 22 and name H8) 3.70 0.80 1.30
assign
 (resid 22 and name H1') (resid 23 and name H5'') 4.71 1.30 1.70
assign
 (resid 22 and name H1') (resid 23 and name H5') 2.90 0.50 0.90
assign
 (resid 22 and name H1') (resid 23 and name H4') 4.32 0.80 1.30
assign
 (resid 22 and name H1') (resid 23 and name H3') 4.98 1.30 1.70
assign
 (resid 22 and name H1') (resid 23 and name H2') 4.78 1.30 1.70
assign
 (resid 22 and name H1') (resid 23 and name H2'') 5.96 2.00 2.00
assign
 (resid 22 and name H1') (resid 23 and name H1') 4.72 1.30 1.70
assign
 (resid 22 and name H1') (resid 23 and name H5) 3.60 0.80 1.30
assign
 (resid 22 and name H1') (resid 23 and name H6) 3.21 0.50 0.90
assign
 (resid 22 and name H8) (resid 23 and name H5') 5.93 2.00 2.00
assign
 (resid 22 and name H8) (resid 23 and name H5) 3.76 0.80 1.30
assign
 (resid 22 and name H8) (resid 23 and name H6) 4.96 1.30 1.70
assign
 (resid 23 and name H5'') (resid 23 and name H4') 2.51 0.50 0.90
assign
 (resid 23 and name H5'') (resid 23 and name H3') 2.56 0.50 0.90
assign
 (resid 23 and name H5'') (resid 23 and name H2') 4.37 0.80 1.30
assign
 (resid 23 and name H5'') (resid 23 and name H2'') 4.79 1.30 1.70
assign
 (resid 23 and name H5'') (resid 23 and name H1') 4.89 1.30 1.70
assign
 (resid 23 and name H5'') (resid 23 and name H5) 5.51 2.00 2.00
assign
 (resid 23 and name H5'') (resid 23 and name H6) 4.23 0.80 1.30
assign
 (resid 23 and name H5'') (resid 24 and name H5') 5.84 2.00 2.00
assign
 (resid 23 and name H5') (resid 23 and name H4') 2.47 0.50 0.90
assign
 (resid 23 and name H5') (resid 23 and name H3') 3.30 0.50 0.90
assign
 (resid 23 and name H5') (resid 23 and name H2') 4.42 0.80 1.30
assign
 (resid 23 and name H5') (resid 23 and name H2'') 5.46 1.30 1.70
assign
 (resid 23 and name H5') (resid 23 and name H1') 4.82 1.30 1.70
assign
 (resid 23 and name H5') (resid 23 and name H5) 4.60 1.30 1.70
assign
 (resid 23 and name H5') (resid 23 and name H6) 3.70 0.80 1.30
assign
 (resid 23 and name H5') (resid 24 and name H5') 6.14 2.00 2.00
assign
 (resid 23 and name H4') (resid 23 and name H3') 2.69 0.50 0.90
assign
 (resid 23 and name H4') (resid 23 and name H2') 3.73 0.80 1.30
assign
 (resid 23 and name H4') (resid 23 and name H2'') 3.64 0.80 1.30
assign
 (resid 23 and name H4') (resid 23 and name H1') 3.02 0.50 0.90
assign
 (resid 23 and name H4') (resid 23 and name H5) 5.26 1.30 1.70
assign
 (resid 23 and name H4') (resid 23 and name H6) 4.05 0.80 1.30
assign
 (resid 23 and name H4') (resid 24 and name H5'') 5.28 1.30 1.70
assign
 (resid 23 and name H4') (resid 24 and name H5') 3.72 0.80 1.30
assign
 (resid 23 and name H4') (resid 24 and name H4') 5.59 2.00 2.00
assign
 (resid 23 and name H4') (resid 24 and name H8) 5.88 2.00 2.00
assign
 (resid 23 and name H3') (resid 23 and name H2') 2.40 0.50 0.90
assign
 (resid 23 and name H3') (resid 23 and name H2'') 2.95 0.50 0.90
assign
 (resid 23 and name H3') (resid 23 and name H1') 3.95 0.80 1.30
assign
 (resid 23 and name H3') (resid 23 and name H5) 5.37 1.30 1.70
assign
 (resid 23 and name H3') (resid 23 and name H6) 3.59 0.80 1.30
assign
 (resid 23 and name H3') (resid 24 and name H5'') 4.97 1.30 1.70
assign
 (resid 23 and name H3') (resid 24 and name H5') 4.08 0.80 1.30
assign
 (resid 23 and name H3') (resid 24 and name H4') 5.98 2.00 2.00
assign
 (resid 23 and name H3') (resid 24 and name H2') 5.40 1.30 1.70
assign
 (resid 23 and name H3') (resid 24 and name H2'') 7.00 2.00 2.00
assign
 (resid 23 and name H3') (resid 24 and name H8) 4.57 1.30 1.70
assign
 (resid 23 and name H2') (resid 23 and name H1') 3.17 0.50 0.90
assign
 (resid 23 and name H2') (resid 23 and name H5) 4.26 0.80 1.30
assign
 (resid 23 and name H2') (resid 23 and name H6) 2.17 0.30 0.50
assign
 (resid 23 and name H2') (resid 24 and name H5'') 5.57 2.00 2.00
assign
 (resid 23 and name H2') (resid 24 and name H5') 4.59 1.30 1.70
assign
 (resid 23 and name H2') (resid 24 and name H4') 5.75 2.00 2.00
assign
 (resid 23 and name H2') (resid 24 and name H3') 6.37 2.00 2.00
assign
 (resid 23 and name H2') (resid 24 and name H2') 4.44 0.80 1.30
assign
 (resid 23 and name H2') (resid 24 and name H2'') 5.82 2.00 2.00
assign
 (resid 23 and name H2') (resid 24 and name H1') 5.30 1.30 1.70
assign
 (resid 23 and name H2') (resid 24 and name H8) 3.35 0.50 0.90
assign
 (resid 23 and name H2'') (resid 23 and name H1') 2.36 0.50 0.90
assign
 (resid 23 and name H2'') (resid 23 and name H5) 5.59 2.00 2.00
assign
 (resid 23 and name H2'') (resid 23 and name H6) 3.78 0.80 1.30
assign
 (resid 23 and name H2'') (resid 24 and name H5'') 4.04 0.80 1.30
assign
 (resid 23 and name H2'') (resid 24 and name H5') 3.12 0.50 0.90
assign
 (resid 23 and name H2'') (resid 24 and name H4') 4.03 0.80 1.30
assign
 (resid 23 and name H2'') (resid 24 and name H3') 5.10 1.30 1.70
assign
 (resid 23 and name H2'') (resid 24 and name H2') 2.78 0.50 0.90
assign
 (resid 23 and name H2'') (resid 24 and name H2'') 4.58 1.30 1.70
assign
 (resid 23 and name H2'') (resid 24 and name H1') 3.71 0.80 1.30
assign
 (resid 23 and name H2'') (resid 24 and name H8) 2.96 0.50 0.90
assign
 (resid 23 and name H1') (resid 23 and name H5) 5.06 1.30 1.70
assign
 (resid 23 and name H1') (resid 23 and name H6) 3.59 0.80 1.30
assign
 (resid 23 and name H1') (resid 24 and name H5'') 4.76 1.30 1.70
assign
 (resid 23 and name H1') (resid 24 and name H5') 3.25 0.50 0.90
assign
 (resid 23 and name H1') (resid 24 and name H4') 3.95 0.80 1.30
assign
 (resid 23 and name H1') (resid 24 and name H3') 5.70 2.00 2.00
assign
 (resid 23 and name H1') (resid 24 and name H2') 4.78 1.30 1.70
assign
 (resid 23 and name H1') (resid 24 and name H2'') 5.42 1.30 1.70
assign
 (resid 23 and name H1') (resid 24 and name H1') 4.32 0.80 1.30
assign
 (resid 23 and name H1') (resid 24 and name H8) 4.48 0.80 1.30
assign
 (resid 23 and name H5) (resid 23 and name H6) 2.42 0.50 0.90
assign
 (resid 23 and name H5) (resid 24 and name H8) 5.83 2.00 2.00
assign
 (resid 23 and name H6) (resid 24 and name H5'') 7.29 2.00 2.00
assign
 (resid 23 and name H6) (resid 24 and name H5') 6.08 2.00 2.00
assign
 (resid 23 and name H6) (resid 24 and name H2') 6.54 2.00 2.00
assign
 (resid 23 and name H6) (resid 24 and name H2'') 7.97 2.00 2.00
assign
 (resid 23 and name H6) (resid 24 and name H8) 4.72 1.30 1.70
assign
 (resid 24 and name H5'') (resid 24 and name H4') 2.46 0.50 0.90
assign
 (resid 24 and name H5'') (resid 24 and name H3') 2.49 0.50 0.90
assign
 (resid 24 and name H5'') (resid 24 and name H2') 3.45 0.50 0.90
assign
 (resid 24 and name H5'') (resid 24 and name H2'') 4.51 1.30 1.70
assign
 (resid 24 and name H5'') (resid 24 and name H1') 4.38 0.80 1.30
assign
 (resid 24 and name H5'') (resid 24 and name H8) 5.07 1.30 1.70
assign
 (resid 24 and name H5') (resid 24 and name H4') 2.41 0.50 0.90
assign
 (resid 24 and name H5') (resid 24 and name H3') 3.89 0.80 1.30
assign
 (resid 24 and name H5') (resid 24 and name H2') 3.94 0.80 1.30
assign
 (resid 24 and name H5') (resid 24 and name H2'') 5.14 1.30 1.70
assign
 (resid 24 and name H5') (resid 24 and name H1') 4.37 0.80 1.30
assign
 (resid 24 and name H5') (resid 24 and name H8) 4.92 1.30 1.70
assign
 (resid 24 and name H4') (resid 24 and name H3') 2.74 0.50 0.90
assign
 (resid 24 and name H4') (resid 24 and name H2') 3.51 0.80 1.30
assign
 (resid 24 and name H4') (resid 24 and name H2'') 3.94 0.80 1.30
assign
 (resid 24 and name H4') (resid 24 and name H1') 2.90 0.50 0.90
assign
 (resid 24 and name H4') (resid 24 and name H8) 4.92 1.30 1.70
assign
 (resid 24 and name H3') (resid 24 and name H2') 2.64 0.50 0.90
assign
 (resid 24 and name H3') (resid 24 and name H2'') 2.61 0.50 0.90
assign
 (resid 24 and name H3') (resid 24 and name H1') 3.59 0.80 1.30
assign
 (resid 24 and name H3') (resid 24 and name H8) 4.34 0.80 1.30
assign
 (resid 24 and name H2') (resid 24 and name H1') 2.58 0.50 0.90
assign
 (resid 24 and name H2') (resid 24 and name H8) 2.64 0.50 0.90
assign
 (resid 24 and name H2'') (resid 24 and name H1') 2.53 0.50 0.90
assign
 (resid 24 and name H2'') (resid 24 and name H8) 3.10 0.50 0.90
assign
 (resid 24 and name H1') (resid 24 and name H8) 3.54 0.80 1.30

  Entry H atom name         Submitted Coord H atom name
    1   1H5*    C   1          1H5*        C   1   2.263   6.778   6.778
    2   2H5*    C   1          2H5*        C   1   2.722   8.342   8.342
    3    H4*    C   1           H4*        C   1   4.165   6.426   6.426
    4    H3*    C   1           H3*        C   1   2.576   8.192   8.192
    5   1H2*    C   1          1H2*        C   1   1.474   6.472   6.472
    6   2H2*    C   1          2H2*        C   1   3.081   5.882   5.882
    7    H1*    C   1           H1*        C   1   3.292   4.087   4.087
    8   1H4     C   1           H41        C   1  -3.099   2.298   2.298
    9   2H4     C   1           H42        C   1  -2.079   0.892   0.892
   10    H5     C   1           H5         C   1  -2.096   4.362   4.362
   11    H6     C   1           H6         C   1   0.027   5.548   5.548
   12    H5T    C   1           H5T        C   1   0.936   7.770   7.770
   13   1H5*    G   2          1H5*        G   2   5.855   5.600   5.600
   14   2H5*    G   2          2H5*        G   2   7.205   6.247   6.247
   15    H4*    G   2           H4*        G   2   7.063   3.792   3.792
   16    H3*    G   2           H3*        G   2   7.007   5.724   5.724
   17   1H2*    G   2          1H2*        G   2   4.951   5.136   5.136
   18   2H2*    G   2          2H2*        G   2   5.874   3.810   3.810
   19    H1*    G   2           H1*        G   2   5.248   2.252   2.252
   20    H8     G   2           H8         G   2   2.885   5.189   5.189
   21    H1     G   2           H1         G   2   0.240  -0.642  -0.642
   22   1H2     G   2           H21        G   2   3.562  -1.691  -1.691
   23   2H2     G   2           H22        G   2   1.881  -2.191  -2.191
   24   1H5*    C   3          1H5*        C   3   7.502   1.273   1.273
   25   2H5*    C   3          2H5*        C   3   8.971   1.012   1.012
   26    H4*    C   3           H4*        C   3   7.741  -1.085  -1.085
   27    H3*    C   3           H3*        C   3   8.724  -0.004  -0.004
   28   1H2*    C   3          1H2*        C   3   6.721   0.234   0.234
   29   2H2*    C   3          2H2*        C   3   6.774  -1.536  -1.536
   30    H1*    C   3           H1*        C   3   5.255  -1.992  -1.992
   31   1H4     C   3           H41        C   3   1.059   3.078   3.078
   32   2H4     C   3           H42        C   3   0.093   1.634   1.634
   33    H5     C   3           H5         C   3   3.491   3.088   3.088
   34    H6     C   3           H6         C   3   5.439   1.695   1.695
   35   1H5*  IGU   4          1H5*       +G   4   7.520  -4.003  -4.003
   36   2H5*  IGU   4          2H5*       +G   4   8.453  -5.309  -5.309
   37    H4*  IGU   4           H4*       +G   4   5.954  -5.569  -5.569
   38    H1*  IGU   4           H1*       +G   4   4.292  -4.193  -4.193
   39   1HN6  IGU   4           H61      IGU   4   3.875   2.298   2.298
   40   2HN6  IGU   4           H62      IGU   4   2.129   2.358   2.358
   41    H8   IGU   4           H8        +G   4   6.925  -1.477  -1.477
   42   1H2*  IGU   4          1H2*       +G   4   7.300  -3.633  -3.633
   43   2H2*  IGU   4          2H2*       +G   4   6.170  -4.503  -4.503
   44    H3*  IGU   4           H3*       +G   4   7.872  -5.649  -5.649
   45    H1   IGU   4           H1        +G   4   0.839   0.638   0.638
   46   1H5*    A   5          1H5*        A   5   3.139  -6.346  -6.346
   47   2H5*    A   5          2H5*        A   5   3.334  -7.913  -7.913
   48    H4*    A   5           H4*        A   5   1.073  -7.233  -7.233
   49    H3*    A   5           H3*        A   5   2.518  -8.137  -8.137
   50   1H2*    A   5          1H2*        A   5   2.970  -5.934  -5.934
   51   2H2*    A   5          2H2*        A   5   1.602  -6.305  -6.305
   52    H1*    A   5           H1*        A   5   0.053  -5.174  -5.174
   53    H8     A   5           H8         A   5   3.718  -3.776  -3.776
   54   1H6     A   5           H61        A   5   2.604   0.700   0.700
   55   2H6     A   5           H62        A   5   1.168   1.683   1.683
   56    H2     A   5           H2         A   5  -2.225  -1.415  -1.415
   57   1H5*    A   6          1H5*        A   6  -1.738  -6.717  -6.717
   58   2H5*    A   6          2H5*        A   6  -2.468  -8.257  -8.257
   59    H4*    A   6           H4*        A   6  -4.099  -6.370  -6.370
   60    H3*    A   6           H3*        A   6  -3.467  -8.112  -8.112
   61   1H2*    A   6          1H2*        A   6  -2.191  -6.656  -6.656
   62   2H2*    A   6          2H2*        A   6  -3.785  -6.171  -6.171
   63    H1*    A   6           H1*        A   6  -3.926  -4.255  -4.255
   64    H8     A   6           H8         A   6  -0.217  -5.617  -5.617
   65   1H6     A   6           H61        A   6   1.967  -1.516  -1.516
   66   2H6     A   6           H62        A   6   1.469   0.151   0.151
   67    H2     A   6           H2         A   6  -3.042   0.092   0.092
   68   1H5*    T   7          1H5*        T   7  -6.624  -5.359  -5.359
   69   2H5*    T   7          2H5*        T   7  -7.927  -5.704  -5.704
   70    H4*    T   7           H4*        T   7  -7.014  -3.329  -3.329
   71    H3*    T   7           H3*        T   7  -6.713  -5.441  -5.441
   72   1H2*    T   7          1H2*        T   7  -5.063  -4.366  -4.366
   73   2H2*    T   7          2H2*        T   7  -6.024  -2.840  -2.840
   74    H1*    T   7           H1*        T   7  -5.229  -1.993  -1.993
   75    H3     T   7           H3         T   7  -1.166  -0.902  -0.902
   76   1H5M    T   7           H51        T   7  -1.008  -6.145  -6.145
   77   2H5M    T   7           H52        T   7  -0.690  -5.910  -5.910
   78   3H5M    T   7           H53        T   7   0.433  -5.262  -5.262
   79    H6     T   7           H6         T   7  -3.326  -4.995  -4.995
   80   1H5*    T   8          1H5*        T   8  -8.657  -1.732  -1.732
   81   2H5*    T   8          2H5*        T   8  -9.907  -1.578  -1.578
   82    H4*    T   8           H4*        T   8  -8.448   0.560   0.560
   83    H3*    T   8           H3*        T   8  -9.269  -0.456  -0.456
   84   1H2*    T   8          1H2*        T   8  -7.248  -1.575  -1.575
   85   2H2*    T   8          2H2*        T   8  -6.895  -0.050  -0.050
   86    H1*    T   8           H1*        T   8  -5.765   0.898   0.898
   87    H3     T   8           H3         T   8  -1.659  -0.599  -0.599
   88   1H5M    T   8           H51        T   8  -4.576  -5.018  -5.018
   89   2H5M    T   8           H52        T   8  -4.059  -4.909  -4.909
   90   3H5M    T   8           H53        T   8  -2.854  -5.052  -5.052
   91    H6     T   8           H6         T   8  -5.799  -2.769  -2.769
   92   1H5*    T   9          1H5*        T   9  -6.343   3.475   3.475
   93   2H5*    T   9          2H5*        T   9  -7.564   4.468   4.468
   94    H4*    T   9           H4*        T   9  -5.450   5.610   5.610
   95    H3*    T   9           H3*        T   9  -7.086   5.208   5.208
   96   1H2*    T   9          1H2*        T   9  -5.855   3.420   3.420
   97   2H2*    T   9          2H2*        T   9  -5.085   4.715   4.715
   98    H1*    T   9           H1*        T   9  -3.195   4.847   4.847
   99    H3     T   9           H3         T   9  -0.476   1.340   1.340
  100   1H5M    T   9           H51        T   9  -5.209  -0.813  -0.813
  101   2H5M    T   9           H52        T   9  -4.901  -1.030  -1.030
  102   3H5M    T   9           H53        T   9  -3.838  -1.781  -1.781
  103    H6     T   9           H6         T   9  -5.079   1.710   1.710
  104   1H5*    G  10          1H5*        G  10  -3.342   7.785   7.785
  105   2H5*    G  10          2H5*        G  10  -3.770   9.286   9.286
  106    H4*    G  10           H4*        G  10  -1.375   8.337   8.337
  107    H3*    G  10           H3*        G  10  -3.055   9.032   9.032
  108   1H2*    G  10          1H2*        G  10  -3.288   6.864   6.864
  109   2H2*    G  10          2H2*        G  10  -1.740   7.183   7.183
  110    H1*    G  10           H1*        G  10  -0.469   6.084   6.084
  111    H8     G  10           H8         G  10  -4.100   4.724   4.724
  112    H1     G  10           H1         G  10   0.682   0.450   0.450
  113   1H2     G  10           H21        G  10   2.720   3.242   3.242
  114   2H2     G  10           H22        G  10   2.629   1.485   1.485
  115   1H5*    C  11          1H5*        C  11   1.505   7.988   7.988
  116   2H5*    C  11          2H5*        C  11   2.262   9.241   9.241
  117    H4*    C  11           H4*        C  11   3.675   7.200   7.200
  118    H3*    C  11           H3*        C  11   2.717   8.434   8.434
  119   1H2*    C  11          1H2*        C  11   1.837   6.532   6.532
  120   2H2*    C  11          2H2*        C  11   3.535   5.963   5.963
  121    H1*    C  11           H1*        C  11   3.547   4.596   4.596
  122   1H4     C  11           H41        C  11  -2.689   2.355   2.355
  123   2H4     C  11           H42        C  11  -1.672   0.955   0.955
  124    H5     C  11           H5         C  11  -1.816   4.679   4.679
  125    H6     C  11           H6         C  11   0.182   6.004   6.004
  126   1H5*    G  12          1H5*        G  12   6.317   5.979   5.979
  127   2H5*    G  12          2H5*        G  12   7.558   6.348   6.348
  128    H4*    G  12           H4*        G  12   7.112   3.912   3.912
  129    H3*    G  12           H3*        G  12   7.750   5.170   5.170
  130   1H2*    G  12          1H2*        G  12   5.260   5.524   5.524
  131   2H2*    G  12          2H2*        G  12   5.679   4.250   4.250
  132    H1*    G  12           H1*        G  12   5.335   2.609   2.609
  133    H8     G  12           H8         G  12   2.774   5.356   5.356
  134    H1     G  12           H1         G  12   0.395  -0.528  -0.528
  135   1H2     G  12           H21        G  12   3.735  -1.524  -1.524
  136   2H2     G  12           H22        G  12   2.041  -1.987  -1.987
  137    H3T    G  12           H3T        G  12   7.960   3.111   3.111
  138   1H5*    C  13          1H5*        C  13  -2.130  -6.819  -6.819
  139   2H5*    C  13          2H5*        C  13  -2.676  -8.355  -8.355
  140    H4*    C  13           H4*        C  13  -0.384  -7.650  -7.650
  141    H3*    C  13           H3*        C  13  -2.709  -8.148  -8.148
  142   1H2*    C  13          1H2*        C  13  -2.593  -6.108  -6.108
  143   2H2*    C  13          2H2*        C  13  -0.946  -6.574  -6.574
  144    H1*    C  13           H1*        C  13   0.281  -5.242  -5.242
  145   1H4     C  13           H41        C  13  -3.846  -0.045  -0.045
  146   2H4     C  13           H42        C  13  -2.194   0.495   0.495
  147    H5     C  13           H5         C  13  -4.245  -2.304  -2.304
  148    H6     C  13           H6         C  13  -3.219  -4.513  -4.513
  149    H5T    C  13           H5T        C  13  -3.788  -6.844  -6.844
  150   1H5*    G  14          1H5*        G  14   1.467  -7.973  -7.973
  151   2H5*    G  14          2H5*        G  14   2.179  -9.289  -9.289
  152    H4*    G  14           H4*        G  14   3.506  -7.220  -7.220
  153    H3*    G  14           H3*        G  14   2.326  -8.750  -8.750
  154   1H2*    G  14          1H2*        G  14   1.005  -7.066  -7.066
  155   2H2*    G  14          2H2*        G  14   2.529  -6.534  -6.534
  156    H1*    G  14           H1*        G  14   2.938  -4.904  -4.904
  157    H8     G  14           H8         G  14  -0.699  -5.897  -5.897
  158    H1     G  14           H1         G  14   0.581   0.378   0.378
  159   1H2     G  14           H21        G  14   3.887  -0.723  -0.723
  160   2H2     G  14           H22        G  14   2.819   0.669   0.669
  161   1H5*    C  15          1H5*        C  15   5.338  -5.435  -5.435
  162   2H5*    C  15          2H5*        C  15   6.681  -6.085  -6.085
  163    H4*    C  15           H4*        C  15   6.915  -3.665  -3.665
  164    H3*    C  15           H3*        C  15   7.075  -5.118  -5.118
  165   1H2*    C  15          1H2*        C  15   5.312  -4.137  -4.137
  166   2H2*    C  15          2H2*        C  15   6.394  -2.733  -2.733
  167    H1*    C  15           H1*        C  15   5.432  -1.472  -1.472
  168   1H4     C  15           H41        C  15  -0.941  -3.114  -3.114
  169   2H4     C  15           H42        C  15  -0.876  -1.379  -1.379
  170    H5     C  15           H5         C  15   1.025  -4.550  -4.550
  171    H6     C  15           H6         C  15   3.416  -4.566  -4.566
  172   1H5*  IGU  16          1H5*       +G  16   8.447  -1.173  -1.173
  173   2H5*  IGU  16          2H5*       +G  16   9.968  -0.665  -0.665
  174    H4*  IGU  16           H4*       +G  16   8.096   1.014   1.014
  175    H1*  IGU  16           H1*       +G  16   5.943   0.876   0.876
  176   1HN6  IGU  16           H61      IGU  16   1.796  -4.136  -4.136
  177   2HN6  IGU  16           H62      IGU  16   0.347  -3.160  -3.160
  178    H8   IGU  16           H8        +G  16   6.481  -2.867  -2.867
  179   1H2*  IGU  16          1H2*       +G  16   8.049  -1.343  -1.343
  180   2H2*  IGU  16          2H2*       +G  16   7.645   0.026   0.026
  181    H3*  IGU  16           H3*       +G  16   9.696  -0.046  -0.046
  182    H1   IGU  16           H1        +G  16   0.312  -1.010  -1.010
  183   1H5*    A  17          1H5*        A  17   6.273   3.295   3.295
  184   2H5*    A  17          2H5*        A  17   7.349   4.451   4.451
  185    H4*    A  17           H4*        A  17   5.120   5.226   5.226
  186    H3*    A  17           H3*        A  17   6.818   5.111   5.111
  187   1H2*    A  17          1H2*        A  17   5.896   3.059   3.059
  188   2H2*    A  17          2H2*        A  17   5.006   4.159   4.159
  189    H1*    A  17           H1*        A  17   3.088   4.158   4.158
  190    H8     A  17           H8         A  17   5.232   0.872   0.872
  191   1H6     A  17           H61        A  17   1.700  -2.094  -2.094
  192   2H6     A  17           H62        A  17  -0.040  -2.048  -2.048
  193    H2     A  17           H2         A  17  -0.962   2.457   2.457
  194   1H5*    A  18          1H5*        A  18   2.544   6.466   6.466
  195   2H5*    A  18          2H5*        A  18   2.852   8.139   8.139
  196    H4*    A  18           H4*        A  18   0.423   7.566   7.566
  197    H3*    A  18           H3*        A  18   1.956   8.602   8.602
  198   1H2*    A  18          1H2*        A  18   2.130   6.673   6.673
  199   2H2*    A  18          2H2*        A  18   0.554   7.217   7.217
  200    H1*    A  18           H1*        A  18  -0.682   5.744   5.744
  201    H8     A  18           H8         A  18   3.121   4.679   4.679
  202   1H6     A  18           H61        A  18   2.485   0.073   0.073
  203   2H6     A  18           H62        A  18   1.103  -0.983  -0.983
  204    H2     A  18           H2         A  18  -2.515   1.709   1.709
  205   1H5*    T  19          1H5*        T  19  -2.232   8.235   8.235
  206   2H5*    T  19          2H5*        T  19  -3.079   9.276   9.276
  207    H4*    T  19           H4*        T  19  -3.734   6.815   6.815
  208    H3*    T  19           H3*        T  19  -2.248   8.349   8.349
  209   1H2*    T  19          1H2*        T  19  -1.534   6.511   6.511
  210   2H2*    T  19          2H2*        T  19  -3.205   5.837   5.837
  211    H1*    T  19           H1*        T  19  -3.058   4.686   4.686
  212    H3     T  19           H3         T  19  -0.416   1.416   1.416
  213   1H5M    T  19           H51        T  19   2.802   5.552   5.552
  214   2H5M    T  19           H52        T  19   2.940   5.183   5.183
  215   3H5M    T  19           H53        T  19   3.441   3.990   3.990
  216    H6     T  19           H6         T  19   0.249   5.996   5.996
  217   1H5*    T  20          1H5*        T  20  -5.997   6.479   6.479
  218   2H5*    T  20          2H5*        T  20  -7.110   7.093   7.093
  219    H4*    T  20           H4*        T  20  -7.181   4.506   4.506
  220    H3*    T  20           H3*        T  20  -7.244   5.809   5.809
  221   1H2*    T  20          1H2*        T  20  -4.947   5.533   5.533
  222   2H2*    T  20          2H2*        T  20  -5.554   4.093   4.093
  223    H1*    T  20           H1*        T  20  -5.196   2.659   2.659
  224    H3     T  20           H3         T  20  -0.997   1.460   1.460
  225   1H5M    T  20           H51        T  20  -0.749   6.746   6.746
  226   2H5M    T  20           H52        T  20  -0.386   6.364   6.364
  227   3H5M    T  20           H53        T  20   0.660   5.754   5.754
  228    H6     T  20           H6         T  20  -3.075   5.651   5.651
  229   1H5*    T  21          1H5*        T  21  -7.182   0.908   0.908
  230   2H5*    T  21          2H5*        T  21  -8.754   0.823   0.823
  231    H4*    T  21           H4*        T  21  -7.714  -1.351  -1.351
  232    H3*    T  21           H3*        T  21  -8.798  -0.059  -0.059
  233   1H2*    T  21          1H2*        T  21  -6.751   0.670   0.670
  234   2H2*    T  21          2H2*        T  21  -6.888  -0.830  -0.830
  235    H1*    T  21           H1*        T  21  -5.434  -2.046  -2.046
  236    H3     T  21           H3         T  21  -1.178  -0.805  -0.805
  237   1H5M    T  21           H51        T  21  -3.727   3.727   3.727
  238   2H5M    T  21           H52        T  21  -3.348   3.726   3.726
  239   3H5M    T  21           H53        T  21  -2.050   3.692   3.692
  240    H6     T  21           H6         T  21  -5.119   1.604   1.604
  241   1H5*    G  22          1H5*        G  22  -7.280  -4.340  -4.340
  242   2H5*    G  22          2H5*        G  22  -8.508  -5.305  -5.305
  243    H4*    G  22           H4*        G  22  -6.009  -5.942  -5.942
  244    H3*    G  22           H3*        G  22  -7.781  -5.521  -5.521
  245   1H2*    G  22          1H2*        G  22  -6.692  -3.624  -3.624
  246   2H2*    G  22          2H2*        G  22  -5.630  -4.796  -4.796
  247    H1*    G  22           H1*        G  22  -3.956  -4.650  -4.650
  248    H8     G  22           H8         G  22  -6.100  -1.432  -1.432
  249    H1     G  22           H1         G  22   0.280  -0.761  -0.761
  250   1H2     G  22           H21        G  22   0.295  -4.218  -4.218
  251   2H2     G  22           H22        G  22   1.252  -2.742  -2.742
  252   1H5*    C  23          1H5*        C  23  -3.474  -7.349  -7.349
  253   2H5*    C  23          2H5*        C  23  -3.598  -8.807  -8.807
  254    H4*    C  23           H4*        C  23  -1.255  -7.984  -7.984
  255    H3*    C  23           H3*        C  23  -2.757  -8.420  -8.420
  256   1H2*    C  23          1H2*        C  23  -2.354  -6.364  -6.364
  257   2H2*    C  23          2H2*        C  23  -0.646  -6.900  -6.900
  258    H1*    C  23           H1*        C  23   0.168  -5.799  -5.799
  259   1H4     C  23           H41        C  23  -3.567  -0.326  -0.326
  260   2H4     C  23           H42        C  23  -1.922   0.211   0.211
  261    H5     C  23           H5         C  23  -4.224  -2.720  -2.720
  262    H6     C  23           H6         C  23  -3.382  -4.965  -4.965
  263   1H5*    G  24          1H5*        G  24   1.599  -8.545  -8.545
  264   2H5*    G  24          2H5*        G  24   2.386  -9.571  -9.571
  265    H4*    G  24           H4*        G  24   3.455  -7.338  -7.338
  266    H3*    G  24           H3*        G  24   3.231  -8.731  -8.731
  267   1H2*    G  24          1H2*        G  24   1.006  -7.554  -7.554
  268   2H2*    G  24          2H2*        G  24   2.094  -6.769  -6.769
  269    H1*    G  24           H1*        G  24   2.780  -5.239  -5.239
  270    H8     G  24           H8         G  24  -0.905  -5.961  -5.961
  271    H1     G  24           H1         G  24   0.619   0.200   0.200
  272   1H2     G  24           H21        G  24   3.909  -0.954  -0.954
  273   2H2     G  24           H22        G  24   2.808   0.415   0.415
  274    H3T    G  24           H3T        G  24   4.609  -7.187  -7.187