*HEADER    DNA                                     26-APR-05   1X2U              
*TITLE     NMR SOLUTION STRUCTURES OF A DNA DODECAMER CONTAINING A               
*TITLE    2 TANDEM GT MISMATCHES USING NOE AND RESIDUAL DIPOLAR                  
*TITLE    3 COUPLINGS                                                            
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(*GP*AP*CP*TP*GP*TP*AP*CP*AP*GP*TP*C)-3';              
*COMPND   3 CHAIN: A, B;                                                         
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES                                                       
*KEYWDS    MODIFIES BASE, RDC, DEOXYRIBONUCLEIC ACID                             
*EXPDTA    NMR                                                                   
*AUTHOR    F.ALVAREZ-SALGADO, H.DESVAUX, Y.BOULARD                               
*REVDAT   1   01-AUG-06 1X2U    0                                                

assign (resid 1 and name H1') (resid 2 and name H8) 3.75 0.22 0.22 !ADN_aromat_inter_H1p.1 39 5.870 8.526
!!assign (resid 4 and name H1') (resid 3 and name H6) 3.90 0.23 0.23 !ADN_aromat_inter_H1p.10 52 6.018 7.538 violation xxxx
assign (resid 6 and name H1') (resid 7 and name H8) 3.79 0.23 0.23 !ADN_aromat_inter_H1p.2 38 5.913 8.464
assign (resid 8 and name H1') (resid 9 and name H8) 3.91 0.24 0.24 !ADN_aromat_inter_H1p.3 55 5.653 8.373
assign (resid 4 and name H1') (resid 5 and name H8) 3.84 0.23 0.23 !ADN_aromat_inter_H1p.4 41 6.018 8.082
!!assign (resid 11 and name H1') (resid 12 and name H6) 4.26 0.25 0.25 !ADN_aromat_inter_H1p.5 43 6.315 7.887 xxxxxxxxx
assign (resid 9 and name H1') (resid 10 and name H8) 3.70 0.22 0.22 !ADN_aromat_inter_H1p.6 45 6.235 7.813
assign (resid 2 and name H1') (resid 3 and name H6) 3.64 0.22 0.22 !ADN_aromat_inter_H1p.7 49 6.520 7.550
assign (resid 7 and name H1') (resid 8 and name H6) 3.88 0.23 0.23 !ADN_aromat_inter_H1p.8 47 6.377 7.468
assign (resid 5 and name H1') (resid 6 and name H6) 3.50 0.22 0.22 !ADN_aromat_inter_H1p.9 50 6.153 7.419
!!assign (resid 1 and name H1') (resid 2 and name H8) 49.77 55.70 55.70 !38 39 5.870 8.526
assign (resid 1 and name H2'') (resid 2 and name H8) 2.38 0.21 0.21 !ADN_aromat_inter_H2pp.1 116 2.971 8.523
assign (resid 11 and name H2'') (resid 12 and name H6) 2.53 0.21 0.21 !ADN_aromat_inter_H2pp.10 88 2.714 7.888
assign (resid 6 and name H2'') (resid 7 and name H8) 2.41 0.21 0.21 !ADN_aromat_inter_H2pp.2 81 2.664 8.466
assign (resid 4 and name H2'') (resid 5 and name H8) 2.37 0.21 0.21 !ADN_aromat_inter_H2pp.3 102 2.722 8.079
assign (resid 9 and name H2'') (resid 10 and name H8) 2.40 0.21 0.21 !ADN_aromat_inter_H2pp.4 114 3.096 7.817
assign (resid 10 and name H2'') (resid 11 and name H6) 2.43 0.21 0.21 !ADN_aromat_inter_H2pp.5 97 2.926 7.493
assign (resid 5 and name H2'') (resid 6 and name H6) 2.30 0.21 0.21 !ADN_aromat_inter_H2pp.6 96 2.984 7.423
assign (resid 2 and name H2'') (resid 3 and name H6) 2.34 0.21 0.21 !ADN_aromat_inter_H2pp.7 93 3.162 7.547
assign (resid 7 and name H2'') (resid 8 and name H6) 2.25 0.21 0.21 !ADN_aromat_inter_H2pp.8 95 3.075 7.469
assign (resid 8 and name H2'') (resid 9 and name H8) 2.56 0.22 0.22 !ADN_aromat_inter_H2pp.9 82 2.510 8.362
!!assign (resid 1 and name H2'') (resid 2 and name H8) 90.37 107.82 107.82 !81 116 2.971 8.523
!!assign (resid 1 and name H2') (resid 2 and name H8) 4.15 0.24 0.24 !ADN_aromat_inter_H2p.1 80 2.764 8.523 xxxxxx
assign (resid 6 and name H2') (resid 7 and name H8) 3.96 0.23 0.23 !ADN_aromat_inter_H2p.2 83 2.282 8.466
!!!assign (resid 8 and name H2') (resid 9 and name H8) 4.05 0.23 0.23 !ADN_aromat_inter_H2p.3 84 2.141 8.358 xxxxxx
!!assign (resid 4 and name H2') (resid 5 and name H8) 4.05 0.23 0.23 !ADN_aromat_inter_H2p.4 85 2.386 8.079    xxxxxx
assign (resid 10 and name H2') (resid 11 and name H6) 3.43 0.21 0.21 !ADN_aromat_inter_H2p.5 122 2.709 7.499
assign (resid 5 and name H2') (resid 6 and name H6) 3.70 0.22 0.22 !ADN_aromat_inter_H2p.6 99 2.826 7.423
assign (resid 2 and name H2') (resid 3 and name H6) 3.90 0.23 0.23 !ADN_aromat_inter_H2p.7 94 3.025 7.547
assign (resid 7 and name H2') (resid 8 and name H6) 3.53 0.22 0.22 !ADN_aromat_inter_H2p.8 98 2.880 7.469
!oh assign (resid 1 and name H2') (resid 2 and name H8) 96.42 121.07 121.07 !83 80 2.764 8.523
assign (resid 2 and name H1') (resid 2 and name H8) 3.89 0.22 0.22 !ADN_aromat_H1p.1 33 6.516 8.526
assign (resid 6 and name H1') (resid 6 and name H6) 3.64 0.23 0.23 !ADN_aromat_H1p.11 53 5.911 7.424
!!!assign (resid 3 and name H1') (resid 3 and name H6) 3.42 0.22 0.22 !ADN_aromat_H1p.12 64 6.119 7.545 xxxxxx
assign (resid 8 and name H1') (resid 8 and name H6) 3.66 0.23 0.23 !ADN_aromat_H1p.13 54 5.654 7.467
assign (resid 7 and name H1') (resid 7 and name H8) 3.64 0.23 0.23 !ADN_aromat_H1p.2 36 6.377 8.462
assign (resid 9 and name H1') (resid 9 and name H8) 3.65 0.23 0.23 !ADN_aromat_H1p.3 37 6.233 8.363
!!assign (resid 5 and name H1') (resid 5 and name H8) 3.80 0.23 0.23 !ADN_aromat_H1p.4 42 6.149 8.082
assign (resid 1 and name H1') (resid 1 and name H8) 3.80 0.23 0.23 !ADN_aromat_H1p.5 40 5.870 8.118
assign (resid 5 and name H1') (resid 5 and name H8) 3.80 0.23 0.23 !ADN_aromat_H1p.6 42 6.149 8.082
assign (resid 12 and name H1') (resid 12 and name H6) 3.73 0.23 0.23 !ADN_aromat_H1p.8 44 6.532 7.887
assign (resid 11 and name H1') (resid 11 and name H6) 3.73 0.23 0.23 !ADN_aromat_H1p.9 48 6.315 7.489
!!assign (resid 2 and name H1') (resid 2 and name H8) 46.00 51.30 51.30 !36 33 6.516 8.526
!!assign (resid 2 and name H2'') (resid 2 and name H8) inf inf inf !ADN_aromat_intraH2pp.1 77 3.163 8.525
!!assign (resid 3 and name H2'') (resid 3 and name H6) nan nan nan !ADN_aromat_intraH2pp.10 125 2.737 7.543
!!assign (resid 8 and name H2'') (resid 8 and name H6) inf inf inf !ADN_aromat_intraH2pp.11 101 2.513 7.465
!!!assign (resid 3 and name H2'') (resid 3 and name H6) 2.74 0.29 0.29 !ADN_aromat_intraH2pp.12 125 2.737 7.543xxxxxxx
assign (resid 7 and name H2'') (resid 7 and name H8) 3.43 0.75 0.75 !ADN_aromat_intraH2pp.2 78 3.079 8.465
!!!assign (resid 9 and name H2'') (resid 9 and name H8) 5.05 7.73 7.73 !ADN_aromat_intraH2pp.3 79 3.092 8.363 xxxxxxx
!!!assign (resid 5 and name H2'') (resid 5 and name H8) 3.28 0.54 0.54 !ADN_aromat_intraH2pp.4 87 2.980 8.079xxxxxxxxxxx
!!assign (resid 1 and name H2'') (resid 1 and name H8) nan nan nan !ADN_aromat_intraH2pp.5 86 2.965 8.123
assign (resid 12 and name H2*) (resid 12 and name H6) 3.83 1.06 1.06 !ADN_aromat_intraH2pp.7 112 2.505 7.889
!!assign (resid 10 and name H2') (resid 11 and name H6) 2.82 0.30 0.30 !ADN_aromat_intraH2pp.8 122 2.709 7.499xxxxxxxx
!!!assign (resid 6 and name H2'') (resid 6 and name H6) 2.56 0.27 0.27 !ADN_aromat_intraH2pp.9 100 2.658 7.423xxxxxxxxxxx
!!assign (resid 2 and name H2'') (resid 2 and name H8) 116.99 141.27 141.27 !78 77 3.163 8.525
!!assign (resid 2 and name H2') (resid 2 and name H8) inf inf inf !ADN_aromat_intraH2p.1 115 3.025 8.525
!!assign (resid 3 and name H2') (resid 3 and name H6) nan nan nan !ADN_aromat_intraH2p.10 119 2.198 7.543
!!assign (resid 8 and name H2') (resid 8 and name H6) inf inf inf !ADN_aromat_intraH2p.11 108 2.136 7.469
!!!assign (resid 4 and name H2') (resid 4 and name H6) 1.75 0.26 0.26 !ADN_aromat_intraH2p.12 120 2.380 7.527xxxxxx
assign (resid 7 and name H2') (resid 7 and name H8) 2.19 0.55 0.55 !ADN_aromat_intraH2p.2 106 2.878 8.465
!!!assign (resid 9 and name H2') (resid 9 and name H8) 3.22 5.01 5.01 !ADN_aromat_intraH2p.3 105 2.961 8.363xxxxxxx
assign (resid 5 and name H2') (resid 5 and name H8) 2.10 0.42 0.42 !ADN_aromat_intraH2p.4 104 2.820 8.079
!assign (resid 1 and name H2') (resid 1 and name H8) nan nan nan !ADN_aromat_intraH2p.5 103 2.764 8.119
assign (resid 10 and name H2') (resid 10 and name H8) 2.30 0.59 0.59 !ADN_aromat_intraH2p.6 89 2.704 7.816
assign (resid 12 and name H2*) (resid 12 and name H6) 2.45 0.75 0.75 !ADN_aromat_intraH2p.7 112 2.505 7.889
!!!assign (resid 11 and name H2') (resid 11 and name H6) 1.80 0.27 0.27 !ADN_aromat_intraH2p.8 121 2.347 7.495xxxxxxxx
!!!assign (resid 6 and name H2') (resid 6 and name H6) 1.64 0.25 0.25 !ADN_aromat_intraH2p.9 107 2.283 7.423xxxxxxxxxxxxx
!!!assign (resid 2 and name H2') (resid 2 and name H8) 109.13 139.01 139.01 !106 115 3.025 8.525
!!!assign (resid 2 and name H2'') (resid 2 and name H1') 2.61 0.22 0.22 !ADN_H1p_H2pp.1 237 3.165 6.522xxxxxxxxxxxxxxxxx
assign (resid 6 and name H2'') (resid 6 and name H1') 2.24 0.21 0.21 !ADN_H1p_H2pp.10 251 2.665 5.905
assign (resid 8 and name H2'') (resid 8 and name H1') 2.16 0.21 0.21 !ADN_H1p_H2pp.11 250 2.513 5.660
assign (resid 7 and name H2'') (resid 7 and name H1') 2.32 0.21 0.21 !ADN_H1p_H2pp.2 239 3.083 6.373
assign (resid 9 and name H2'') (resid 9 and name H1') 2.33 0.21 0.21 !ADN_H1p_H2pp.3 240 3.091 6.232
assign (resid 10 and name H2'') (resid 10 and name H1') 2.32 0.21 0.21 !ADN_H1p_H2pp.4 242 2.923 6.096
!!assign (resid 9 and name H2'') (resid 9 and name H1') 2.27 0.21 0.21 !ADN_H1p_H2pp.5 240 3.091 6.232
assign (resid 11 and name H2'') (resid 11 and name H1') 2.30 0.21 0.21 !ADN_H1p_H2pp.6 245 2.721 6.311
assign (resid 3 and name H2'') (resid 3 and name H1') 2.25 0.21 0.21 !ADN_H1p_H2pp.7 690 2.732 6.106
assign (resid 4 and name H2'') (resid 4 and name H1') 2.54 0.21 0.21 !ADN_H1p_H2pp.8 254 2.721 6.014
assign (resid 5 and name H2'') (resid 5 and name H1') 2.32 0.21 0.21 !ADN_H1p_H2pp.9 241 2.985 6.153
!!!assign (resid 2 and name H2'') (resid 2 and name H1') 691.42 368.28 368.28 !239 237 3.165 6.522
assign (resid 2 and name H2') (resid 2 and name H1') 2.99 0.22 0.22 !ADN_H1p_H2p.1 238 3.026 6.512
assign (resid 6 and name H2') (resid 6 and name H1') 2.69 0.22 0.22 !ADN_H1p_H2p.10 249 2.283 5.910
assign (resid 8 and name H2') (resid 8 and name H1') 2.71 0.22 0.22 !ADN_H1p_H2p.11 256 2.131 5.660
!!!assign (resid 7 and name H2') (resid 7 and name H1') 2.42 0.21 0.21 !ADN_H1p_H2p.2 244 2.881 6.378xxxxxxxxxxxxxx
!!!assign (resid 9 and name H2') (resid 9 and name H1') 2.59 0.22 0.22 !ADN_H1p_H2p.3 691 2.964 6.229xxxxxxxxxxxxx
assign (resid 3 and name H2'') (resid 3 and name H1') 2.42 0.21 0.21 !ADN_H1p_H2p.4 690 2.732 6.106
assign (resid 11 and name H2') (resid 11 and name H1') 2.71 0.22 0.22 !ADN_H1p_H2p.5 247 2.339 6.311
assign (resid 3 and name H2') (resid 3 and name H1') 3.00 0.22 0.22 !ADN_H1p_H2p.6 248 2.200 6.112
assign (resid 4 and name H2') (resid 4 and name H1') 2.85 0.22 0.22 !ADN_H1p_H2p.7 666 2.376 6.014
assign (resid 1 and name H2') (resid 1 and name H1') 2.86 0.22 0.22 !ADN_H1p_H2p.8 252 2.760 5.872
assign (resid 5 and name H2') (resid 5 and name H1') 2.67 0.22 0.22 !ADN_H1p_H2p.9 243 2.825 6.153
!!assign (resid 2 and name H2') (resid 2 and name H1') 561.58 285.50 285.50 !244 238 3.026 6.512
assign (resid 13 and name H1') (resid 14 and name H8) 3.75 0.22 0.22 !ADN_aromat_inter_H1p.1 39 5.870 8.526
!!assign (resid 16 and name H1') (resid 15 and name H6) 3.90 0.23 0.23 !ADN_aromat_inter_H1p.10 52 6.018 7.538 violation xxxx191102
assign (resid 18 and name H1') (resid 19 and name H8) 3.79 0.23 0.23 !ADN_aromat_inter_H1p.2 38 5.913 8.464
assign (resid 20 and name H1') (resid 21 and name H8) 3.91 0.24 0.24 !ADN_aromat_inter_H1p.3 55 5.653 8.373
assign (resid 16 and name H1') (resid 17 and name H8) 3.84 0.23 0.23 !ADN_aromat_inter_H1p.4 41 6.018 8.082
!!!assign (resid 23 and name H1') (resid 24 and name H6) 4.26 0.25 0.25 !ADN_aromat_inter_H1p.5 43 6.315 7.887xxxxxxxxxxxxxxx
assign (resid 21 and name H1') (resid 22 and name H8) 3.70 0.22 0.22 !ADN_aromat_inter_H1p.6 45 6.235 7.813
assign (resid 14 and name H1') (resid 15 and name H6) 3.64 0.22 0.22 !ADN_aromat_inter_H1p.7 49 6.520 7.550
assign (resid 19 and name H1') (resid 20 and name H6) 3.88 0.23 0.23 !ADN_aromat_inter_H1p.8 47 6.377 7.468
assign (resid 17 and name H1') (resid 18 and name H6) 3.50 0.22 0.22 !ADN_aromat_inter_H1p.9 50 6.153 7.419
!!assign (resid 13 and name H1') (resid 14 and name H8) 49.77 55.70 55.70 !38 39 5.870 8.526
assign (resid 13 and name H2'') (resid 14 and name H8) 2.38 0.21 0.21 !ADN_aromat_inter_H2pp.1 116 2.971 8.523
assign (resid 23 and name H2'') (resid 24 and name H6) 2.53 0.21 0.21 !ADN_aromat_inter_H2pp.10 88 2.714 7.888
assign (resid 18 and name H2'') (resid 19 and name H8) 2.41 0.21 0.21 !ADN_aromat_inter_H2pp.2 81 2.664 8.466
assign (resid 16 and name H2'') (resid 17 and name H8) 2.37 0.21 0.21 !ADN_aromat_inter_H2pp.3 102 2.722 8.079
assign (resid 21 and name H2'') (resid 22 and name H8) 2.40 0.21 0.21 !ADN_aromat_inter_H2pp.4 114 3.096 7.817
assign (resid 22 and name H2'') (resid 23 and name H6) 2.43 0.21 0.21 !ADN_aromat_inter_H2pp.5 97 2.926 7.493
assign (resid 17 and name H2'') (resid 18 and name H6) 2.30 0.21 0.21 !ADN_aromat_inter_H2pp.6 96 2.984 7.423
assign (resid 14 and name H2'') (resid 15 and name H6) 2.34 0.21 0.21 !ADN_aromat_inter_H2pp.7 93 3.162 7.547
assign (resid 19 and name H2'') (resid 20 and name H6) 2.25 0.21 0.21 !ADN_aromat_inter_H2pp.8 95 3.075 7.469
assign (resid 20 and name H2'') (resid 21 and name H8) 2.56 0.22 0.22 !ADN_aromat_inter_H2pp.9 82 2.510 8.362
!!assign (resid 13 and name H2'') (resid 14 and name H8) 90.37 107.82 107.82 !81 116 2.971 8.523
!!assign (resid 13 and name H2') (resid 14 and name H8) 4.15 0.24 0.24 !ADN_aromat_inter_H2p.1 80 2.764 8.523xxxxxxxxxxxx
assign (resid 18 and name H2') (resid 19 and name H8) 3.96 0.23 0.23 !ADN_aromat_inter_H2p.2 83 2.282 8.466
!!assign (resid 20 and name H2') (resid 21 and name H8) 4.05 0.23 0.23 !ADN_aromat_inter_H2p.3 84 2.141 8.358xxxxxxxxxxxxxxxx
!!!assign (resid 16 and name H2') (resid 17 and name H8) 4.05 0.23 0.23 !ADN_aromat_inter_H2p.4 85 2.386 8.079xxxxxxxxxxx
assign (resid 22 and name H2') (resid 23 and name H6) 3.43 0.21 0.21 !ADN_aromat_inter_H2p.5 122 2.709 7.499
assign (resid 17 and name H2') (resid 18 and name H6) 3.70 0.22 0.22 !ADN_aromat_inter_H2p.6 99 2.826 7.423
assign (resid 14 and name H2') (resid 15 and name H6) 3.90 0.23 0.23 !ADN_aromat_inter_H2p.7 94 3.025 7.547
assign (resid 19 and name H2') (resid 20 and name H6) 3.53 0.22 0.22 !ADN_aromat_inter_H2p.8 98 2.880 7.469
!oh assign (resid 13 and name H2') (resid 14 and name H8) 96.42 121.07 121.07 !83 80 2.764 8.523
assign (resid 14 and name H1') (resid 14 and name H8) 3.89 0.22 0.22 !ADN_aromat_H1p.1 33 6.516 8.526
assign (resid 18 and name H1') (resid 18 and name H6) 3.64 0.23 0.23 !ADN_aromat_H1p.11 53 5.911 7.424
!!!assign (resid 15 and name H1') (resid 15 and name H6) 3.42 0.22 0.22 !ADN_aromat_H1p.12 64 6.119 7.545xxxxxxxxxxxxxxxxxx
assign (resid 20 and name H1') (resid 20 and name H6) 3.66 0.23 0.23 !ADN_aromat_H1p.13 54 5.654 7.467
assign (resid 19 and name H1') (resid 19 and name H8) 3.64 0.23 0.23 !ADN_aromat_H1p.2 36 6.377 8.462
assign (resid 21 and name H1') (resid 21 and name H8) 3.65 0.23 0.23 !ADN_aromat_H1p.3 37 6.233 8.363
assign (resid 17 and name H1') (resid 17 and name H8) 3.80 0.23 0.23 !ADN_aromat_H1p.4 42 6.149 8.082
assign (resid 13 and name H1') (resid 13 and name H8) 3.80 0.23 0.23 !ADN_aromat_H1p.5 40 5.870 8.118
!!assign (resid 17 and name H1') (resid 17 and name H8) 3.80 0.23 0.23 !ADN_aromat_H1p.6 42 6.149 8.082
assign (resid 24 and name H1') (resid 24 and name H6) 3.73 0.23 0.23 !ADN_aromat_H1p.8 44 6.532 7.887
assign (resid 23 and name H1') (resid 23 and name H6) 3.73 0.23 0.23 !ADN_aromat_H1p.9 48 6.315 7.489
!!assign (resid 14 and name H1') (resid 14 and name H8) 46.00 51.30 51.30 !36 33 6.516 8.526
!!assign (resid 14 and name H2'') (resid 14 and name H8) inf inf inf !ADN_aromat_intraH2pp.1 77 3.163 8.525
!!assign (resid 15 and name H2'') (resid 15 and name H6) nan nan nan !ADN_aromat_intraH2pp.10 125 2.737 7.543
!!assign (resid 20 and name H2'') (resid 20 and name H6) inf inf inf !ADN_aromat_intraH2pp.11 101 2.513 7.465
!!assign (resid 15 and name H2'') (resid 15 and name H6) 2.74 0.29 0.29 !ADN_aromat_intraH2pp.12 125 2.737 7.543xxxxxxxxxxxx
assign (resid 19 and name H2'') (resid 19 and name H8) 3.43 0.75 0.75 !ADN_aromat_intraH2pp.2 78 3.079 8.465
!!assign (resid 21 and name H2'') (resid 21 and name H8) 5.05 7.73 7.73 !ADN_aromat_intraH2pp.3 79 3.092 8.363xxxxxxxxxxxxx
!!assign (resid 17 and name H2'') (resid 17 and name H8) 3.28 0.54 0.54 !ADN_aromat_intraH2pp.4 87 2.980 8.079xxxxxxxxxxxxxx
!!assign (resid 13 and name H2'') (resid 13 and name H8) nan nan nan !ADN_aromat_intraH2pp.5 86 2.965 8.123
assign (resid 24 and name H2*) (resid 24 and name H6) 3.83 1.06 1.06 !ADN_aromat_intraH2pp.7 112 2.505 7.889
!!assign (resid 22 and name H2') (resid 23 and name H6) 2.82 0.30 0.30 !ADN_aromat_intraH2pp.8 122 2.709 7.499xxxxxxxxxxxxxxx
!!assign (resid 18 and name H2'') (resid 18 and name H6) 2.56 0.27 0.27 !ADN_aromat_intraH2pp.9 100 2.658 7.423
!!assign (resid 14 and name H2'') (resid 14 and name H8) 116.99 141.27 141.27 !78 77 3.163 8.525
!!assign (resid 14 and name H2') (resid 14 and name H8) inf inf inf !ADN_aromat_intraH2p.1 115 3.025 8.525
!!assign (resid 15 and name H2') (resid 15 and name H6) nan nan nan !ADN_aromat_intraH2p.10 119 2.198 7.543
!!assign (resid 20 and name H2') (resid 20 and name H6) inf inf inf !ADN_aromat_intraH2p.11 108 2.136 7.469
!!assign (resid 16 and name H2') (resid 16 and name H6) 1.75 0.26 0.26 !ADN_aromat_intraH2p.12 120 2.380 7.527xxxxxxxxxx
assign (resid 19 and name H2') (resid 19 and name H8) 2.19 0.55 0.55 !ADN_aromat_intraH2p.2 106 2.878 8.465
!!assign (resid 21 and name H2') (resid 21 and name H8) 3.22 5.01 5.01 !ADN_aromat_intraH2p.3 105 2.961 8.363xxxxxxxxxxxxxx
assign (resid 17 and name H2') (resid 17 and name H8) 2.10 0.42 0.42 !ADN_aromat_intraH2p.4 104 2.820 8.079
!assign (resid 13 and name H2') (resid 13 and name H8) nan nan nan !ADN_aromat_intraH2p.5 103 2.764 8.119
assign (resid 22 and name H2') (resid 22 and name H8) 2.30 0.59 0.59 !ADN_aromat_intraH2p.6 89 2.704 7.816
assign (resid 24 and name H2*) (resid 24 and name H6) 2.45 0.75 0.75 !ADN_aromat_intraH2p.7 112 2.505 7.889
!!assign (resid 23 and name H2') (resid 23 and name H6) 1.80 0.27 0.27 !ADN_aromat_intraH2p.8 121 2.347 7.495xxxxxxxxxxx
!!assign (resid 18 and name H2') (resid 18 and name H6) 1.64 0.25 0.25 !ADN_aromat_intraH2p.9 107 2.283 7.423xxxxxxxxxxxxx
!!!assign (resid 14 and name H2') (resid 14 and name H8) 109.13 139.01 139.01 !106 115 3.025 8.525
!!assign (resid 14 and name H2'') (resid 14 and name H1') 2.61 0.22 0.22 !ADN_H1p_H2pp.1 237 3.165 6.522
assign (resid 18 and name H2'') (resid 18 and name H1') 2.24 0.21 0.21 !ADN_H1p_H2pp.10 251 2.665 5.905
assign (resid 20 and name H2'') (resid 20 and name H1') 2.16 0.21 0.21 !ADN_H1p_H2pp.11 250 2.513 5.660
assign (resid 19 and name H2'') (resid 19 and name H1') 2.32 0.21 0.21 !ADN_H1p_H2pp.2 239 3.083 6.373
assign (resid 21 and name H2'') (resid 21 and name H1') 2.33 0.21 0.21 !ADN_H1p_H2pp.3 240 3.091 6.232
assign (resid 22 and name H2'') (resid 22 and name H1') 2.32 0.21 0.21 !ADN_H1p_H2pp.4 242 2.923 6.096
!!assign (resid 21 and name H2'') (resid 21 and name H1') 2.27 0.21 0.21 !ADN_H1p_H2pp.5 240 3.091 6.232
assign (resid 23 and name H2'') (resid 23 and name H1') 2.30 0.21 0.21 !ADN_H1p_H2pp.6 245 2.721 6.311
assign (resid 15 and name H2'') (resid 15 and name H1') 2.25 0.21 0.21 !ADN_H1p_H2pp.7 690 2.732 6.106
assign (resid 16 and name H2'') (resid 16 and name H1') 2.54 0.21 0.21 !ADN_H1p_H2pp.8 254 2.721 6.014
assign (resid 17 and name H2'') (resid 17 and name H1') 2.32 0.21 0.21 !ADN_H1p_H2pp.9 241 2.985 6.153
!!!assign (resid 14 and name H2'') (resid 14 and name H1') 691.42 368.28 368.28 !239 237 3.165 6.522
assign (resid 14 and name H2') (resid 14 and name H1') 2.99 0.22 0.22 !ADN_H1p_H2p.1 238 3.026 6.512
assign (resid 18 and name H2') (resid 18 and name H1') 2.69 0.22 0.22 !ADN_H1p_H2p.10 249 2.283 5.910
assign (resid 20 and name H2') (resid 20 and name H1') 2.71 0.22 0.22 !ADN_H1p_H2p.11 256 2.131 5.660
!!!assign (resid 19 and name H2') (resid 19 and name H1') 2.42 0.21 0.21 !ADN_H1p_H2p.2 244 2.881 6.378
!!assign (resid 21 and name H2') (resid 21 and name H1') 2.59 0.22 0.22 !ADN_H1p_H2p.3 691 2.964 6.229
!!assign (resid 15 and name H2'') (resid 15 and name H1') 2.42 0.21 0.21 !ADN_H1p_H2p.4 690 2.732 6.106
assign (resid 23 and name H2') (resid 23 and name H1') 2.71 0.22 0.22 !ADN_H1p_H2p.5 247 2.339 6.311
assign (resid 15 and name H2') (resid 15 and name H1') 3.00 0.22 0.22 !ADN_H1p_H2p.6 248 2.200 6.112
assign (resid 16 and name H2') (resid 16 and name H1') 2.85 0.22 0.22 !ADN_H1p_H2p.7 666 2.376 6.014
assign (resid 13 and name H2') (resid 13 and name H1') 2.86 0.22 0.22 !ADN_H1p_H2p.8 252 2.760 5.872
assign (resid 17 and name H2') (resid 17 and name H1') 2.67 0.22 0.22 !ADN_H1p_H2p.9 243 2.825 6.153
!!assign (resid 14 and name H2') (resid 14 and name H1') 561.58 285.50 285.50 !244 238 3.026 6.512
!!assign (resid 2 and name H3') (resid 2 and name H8) 3.78 0.22 0.22 !ADN_aromat_intra_H3p.1 58 5.295 8.519
!!assign (resid 7 and name H3') (resid 7 and name H8) 3.66 0.23 0.23 !ADN_aromat_intra_H3p.2 59 5.225 8.463
!!assign (resid 9 and name H3') (resid 9 and name H8) 3.72 0.23 0.23 !ADN_aromat_intra_H3p.3 60 5.246 8.365
!!assign (resid 5 and name H3') (resid 5 and name H8) 3.84 0.23 0.23 !ADN_aromat_intra_H3p.4 61 5.176 8.078
!assign (resid 1 and name H3') (resid 1 and name H8) 4.97 0.25 0.25 !ADN_aromat_intra_H3p.5 132 5.085 8.120
!!assign (resid 9 and name H3') (resid 10 and name H8) 4.50 0.25 0.25 !ADN_aromat_intra_H3p.6 69 5.237 7.819
!!assign (resid 12 and name H3') (resid 12 and name H6) 3.23 0.23 0.23 !ADN_aromat_intra_H3p.7 126 4.804 7.884
!!assign (resid 6 and name H3') (resid 6 and name H6) 4.25 0.24 0.24 !ADN_aromat_intra_H3p.8 73 5.082 7.423



!!ADN avec PEG, programme de xwinnmr pour les  de RDC
!!C-H region aromatique

assign  ( resid 25 and name OO )
	( resid 25 and name Z )
	( resid 25 and name X )
	( resid 25 and name Y )
	( resid 1 and name C8 )
	( resid 1 and name H8 )		12.911		2.600		

assign  ( resid 25 and name OO )
        ( resid 25 and name Z )
        ( resid 25 and name X )
        ( resid 25 and name Y )
        ( resid 2 and name C8 )
        ( resid 2 and name H8 )         0.618            2.000        


assign  ( resid 25 and name OO )
	( resid 25 and name Z )
	( resid 25 and name X )
	( resid 25 and name Y )
	( resid 3 and name C6 )
	( resid 3 and name H6 )		2.792		2.000 					

    

assign  ( resid 25 and name OO )
	( resid 25 and name Z )
        ( resid 25 and name X )
	( resid 25 and name Y )
	( resid 4 and name C6 )
	( resid 4 and name H6 )		3.794		2.000			

!assign  ( resid 25 and name OO )
!	( resid 25 and name Z )
!	( resid 25 and name X )
!	( resid 25 and name Y )
!	( resid 5 and name C8 )
!	( resid 5 and name H8 )		0.338		2.000			
		
assign  ( resid 25 and name OO )
	( resid 25 and name Z )
	( resid 25 and name X )
	( resid 25 and name Y )
	( resid 6 and name C6 )
	( resid 6 and name H6 )		8.567		2.000		

assign  ( resid 25 and name OO )
        ( resid 25 and name Z )
        ( resid 25 and name X )
        ( resid 25 and name Y )
        ( resid 7 and name C8 )
        ( resid 7 and name H8 )         10.919           2.000  !!14.752        


assign  ( resid 25 and name OO )
	( resid 25 and name Z )
	( resid 25 and name X )
	( resid 25 and name Y )
	( resid 8  and name C6 )
	( resid 8  and name H6 )	11.786		2.000			

           

assign  ( resid 25 and name OO )
        ( resid 25 and name Z )
        ( resid 25 and name X )
        ( resid 25 and name Y )
        ( resid 9 and name C8 )
        ( resid 9 and name H8 )         8.776           2.000           

	

assign  ( resid 25 and name OO )
	( resid 25 and name Z )
	( resid 25 and name X )
	( resid 25 and name Y )
	( resid 10 and name C8 )
	( resid 10 and name H8 )	3.415		2.000		

assign  ( resid 25 and name OO )
	( resid 25 and name Z )
	( resid 25 and name X )
	( resid 25 and name Y )
	( resid 11 and name C6 )
	( resid 11 and name H6 )	4.516		2.000	

!assign  ( resid 25 and name OO )
!	( resid 25 and name Z )
!	( resid 25 and name X )
!	( resid 25 and name Y )
!	( resid 12 and name C6 )
!	( resid 12 and name H6 )	-1.420		2.000	!!!!!-4.936	


assign  ( resid 25 and name OO )
        ( resid 25 and name Z )
        ( resid 25 and name X )
        ( resid 25 and name Y )
        ( resid 13 and name C8 )
        ( resid 13 and name H8 )         12.911           2.600           

assign  ( resid 25 and name OO )
        ( resid 25 and name Z )
        ( resid 25 and name X )
        ( resid 25 and name Y )
        ( resid 14 and name C8 )
        ( resid 14 and name H8 )         0.618            2.000         



assign  ( resid 25 and name OO )
        ( resid 25 and name Z )
        ( resid 25 and name X )
        ( resid 25 and name Y )
        ( resid 15 and name C6 )
        ( resid 15 and name H6 )         2.792           2.000     


assign  ( resid 25 and name OO )
        ( resid 25 and name Z )
        ( resid 25 and name X )
        ( resid 25 and name Y )
        ( resid 16 and name C6 )
       ( resid 16 and name H6 )         3.794           2.000           

!assign  ( resid 25 and name OO )
 !       ( resid 25 and name Z )
  !      ( resid 25 and name X )
   !     ( resid 25 and name Y )
    !    ( resid 17 and name C8 )
     !   ( resid 17 and name H8 )         0.338          2.000          

assign  ( resid 25 and name OO )
        ( resid 25 and name Z )
        ( resid 25 and name X )
        ( resid 25 and name Y )
        ( resid 18 and name C6 )
        ( resid 18 and name H6 )         8.567           2.000         

assign  ( resid 25 and name OO )
        ( resid 25 and name Z )
        ( resid 25 and name X )
        ( resid 25 and name Y )
        ( resid 19 and name C8 )
        ( resid 19 and name H8 )         10.919          2.000   !!!14.752     


assign  ( resid 25 and name OO )
        ( resid 25 and name Z )
        ( resid 25 and name X )
        ( resid 25 and name Y )
        ( resid 20 and name C6 )
        ( resid 20 and name H6 )         11.786           2.000   


assign  ( resid 25 and name OO )
        ( resid 25 and name Z )
        ( resid 25 and name X )
        ( resid 25 and name Y )
        ( resid 21 and name C8 )
        ( resid 21 and name H8 )         8.776           2.000           


assign  ( resid 25 and name OO )
        ( resid 25 and name Z )
        ( resid 25 and name X )
        ( resid 25 and name Y )
        ( resid 22 and name C8 )
        ( resid 22 and name H8 )        3.415         2.000       

assign  ( resid 25 and name OO )
        ( resid 25 and name Z )
        ( resid 25 and name X )
        ( resid 25 and name Y )
        ( resid 23 and name C6 )
        ( resid 23 and name H6 )        4.516           2.000     

!assign  ( resid 25 and name OO )
 !       ( resid 25 and name Z )
  !      ( resid 25 and name X )
   !     ( resid 25 and name Y )
    !    ( resid 24 and name C6 )
     !   ( resid 24 and name H6 )        1.420          2.000  !!!!-4.936  


assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 1   and name C1' )
       ( resid 1   and name H1' )    3.321		  2.000  

assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 2   and name C1' )
       ( resid 2   and name H1' ) 	5.385		 2.000	

!assign ( resid 25  and name OO )
 !      ( resid 25  and name Z  )
  !     ( resid 25  and name X  )
   !    ( resid 25  and name Y  )
    !   ( resid 3   and name C1' )
     !  ( resid 3   and name H1' )     -6.60        2.000       

assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 4   and name C1' )
       ( resid 4   and name H1' ) 	1.647      2.000        

!assign ( resid 25  and name OO )
 !      ( resid 25  and name Z  )
  !     ( resid 25  and name X  )
   !    ( resid 25  and name Y  )
    !   ( resid 5   and name C1' )
     !  ( resid 5   and name H1' ) 	2.947        2.000    

assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 6   and name C1' )
       ( resid 6   and name H1' )    4.553           2.000  


assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 7   and name C1' )
       ( resid 7   and name H1' ) 	5.527        2.000      

assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 8   and name C1' )
       ( resid 8   and name H1' ) 	5.279       2.000    

assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 9   and name C1' )
       ( resid 9   and name H1' ) 	5.098      2.000    

assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 10  and name C1' )
       ( resid 10  and name H1' ) 	3.887        2.000

!assign ( resid 25  and name OO )
 !      ( resid 25  and name Z  )
  !     ( resid 25  and name X  )
   !    ( resid 25  and name Y  )
    !   ( resid 11  and name C1' )
     !  ( resid 11  and name H1' ) 	-0.676       2.000  

assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 12  and name C1' )
       ( resid 12  and name H1' ) 	-1.817      2.000  


assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 13  and name C1' )
       ( resid 13  and name H1' )  	3.321	  2.000  

assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 14  and name C1' )
       ( resid 14  and name H1' ) 	5.385	  2.000	

!assign ( resid 25  and name OO )
 !      ( resid 25  and name Z  )
  !     ( resid 25  and name X  )
   !    ( resid 25  and name Y  )
    !   ( resid 15  and name C1' )
     !  ( resid 15  and name H1' ) 	-6.60        2.000       

assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 16  and name C1' )
       ( resid 16  and name H1' ) 	1.647      2.000        

!assign ( resid 25  and name OO )
 !      ( resid 25  and name Z  )
  !     ( resid 25  and name X  )
   !    ( resid 25  and name Y  )
    !   ( resid 17  and name C1' )
     !  ( resid 17  and name H1' ) 	2.947        2.000     

assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 18  and name C1' )
       ( resid 18  and name H1' )  	4.553       2.000     


assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 19  and name C1' )
       ( resid 19  and name H1' ) 	5.527      2.000    

assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 20  and name C1' )
       ( resid 20  and name H1' ) 	5.279       2.000  

assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 21  and name C1' )
       ( resid 21  and name H1' ) 	5.098      2.000   

assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 22  and name C1' )
       ( resid 22  and name H1' ) 	3.887       2.000

!assign ( resid 25  and name OO )
 !      ( resid 25  and name Z  )
  !     ( resid 25  and name X  )
   !    ( resid 25  and name Y  )
    !   ( resid 23  and name C1' )
     !  ( resid 23  and name H1' ) 	-0.676       2.000

assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 24  and name C1' )
       ( resid 24  and name H1' ) 	-1.817       2.000


assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 1  and name C4' )
       ( resid 1  and name H4' ) 4.853       2.500

assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 13  and name C4' )
       ( resid 13  and name H4' ) 4.853       2.500


assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 2  and name C4' )
       ( resid 2  and name H4' ) -10.179       3.000


assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 14  and name C4' )
       ( resid 14  and name H4' ) -10.179       3.000



!assign ( resid 25  and name OO )
 !      ( resid 25  and name Z  )
  !     ( resid 25  and name X  )
   !    ( resid 25  and name Y  )
    !   ( resid 3  and name C4' )
     !  ( resid 3  and name H4' ) 0       2.500

!assign ( resid 25  and name OO )
 !      ( resid 25  and name Z  )
  !     ( resid 25  and name X  )
   !    ( resid 25  and name Y  )
    !   ( resid 15  and name C4' )
     !  ( resid 15  and name H4' ) 0       2.500


!assign ( resid 25  and name OO )
 !      ( resid 25  and name Z  )
  !     ( resid 25  and name X  )
   !    ( resid 25  and name Y  )
    !   ( resid 5  and name C4' )
     !  ( resid 5  and name H4' ) -7.719       2.500


!assign ( resid 25  and name OO )
 !      ( resid 25  and name Z  )
  !     ( resid 25  and name X  )
   !    ( resid 25  and name Y  )
    !   ( resid 17  and name C4' )
     !  ( resid 17  and name H4' ) -7.719       2.500


assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 8  and name C4' )
       ( resid 8  and name H4' ) 20.180       2.500


assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 20  and name C4' )
       ( resid 20  and name H4' ) 20.180       2.500


assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 12  and name C4' )
       ( resid 12  and name H4' ) -2.926      2.500


assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 24  and name C4' )
       ( resid 24  and name H4' ) -2.926      2.500



assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 12  and name C5 )
       ( resid 12  and name H5 ) 4.625      2.500


assign ( resid 25  and name OO )
       ( resid 25  and name Z  )
       ( resid 25  and name X  )
       ( resid 25  and name Y  )
       ( resid 24  and name C5 )
       ( resid 24  and name H5 ) 4.625      2.500



!assign ( resid 25  and name OO )
 !      ( resid 25  and name Z  )
  !     ( resid 25  and name X  )
   !    ( resid 25  and name Y )
    !   ( resid 2  and name C2 )
     !  ( resid 2  and name H2 ) -13.886      2.500



!assign ( resid 25  and name OO )
 !      ( resid 25  and name Z  )
  !     ( resid 25  and name X  )
   !    ( resid 25  and name Y )
    !   ( resid 14 and name C2 )
     !  ( resid 14  and name H2 ) -13.886      2.500

  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          1H5*        G   1  -3.052 -10.611 -18.727
    2   2H5*    G   1          2H5*        G   1  -1.318 -10.412 -18.422
    3    H4*    G   1           H4*        G   1  -2.246  -8.312 -19.067
    4    H3*    G   1           H3*        G   1  -0.715  -8.524 -16.788
    5    H1*    G   1           H1*        G   1  -3.881  -6.408 -17.129
    6    H8     G   1           H8         G   1  -4.804  -9.608 -15.141
    7    H1     G   1           H1         G   1  -8.698  -4.569 -14.416
    8   1H2     G   1          2H2         G   1  -7.960  -2.862 -15.588
    9   2H2     G   1          1H2         G   1  -6.501  -2.950 -16.548
   10    H5T    G   1           H5T        G   1  -2.367 -11.333 -16.665
   11   1H2*    G   1          1H2*        G   1  -2.480  -8.315 -15.184
   12   2H2*    G   1          2H2*        G   1  -2.152  -6.597 -15.484
   13   1H5*    A   2          1H5*        A   2  -2.705  -4.560 -17.821
   14   2H5*    A   2          2H5*        A   2  -1.301  -3.556 -18.225
   15    H4*    A   2           H4*        A   2  -2.870  -2.009 -17.585
   16    H3*    A   2           H3*        A   2  -0.695  -2.156 -15.893
   17    H1*    A   2           H1*        A   2  -4.332  -1.668 -14.803
   18    H8     A   2           H8         A   2  -3.169  -5.254 -13.831
   19   1H6     A   2          H62         A   2  -8.265  -5.346 -10.318
   20   2H6     A   2          H61         A   2  -6.879  -6.266 -10.858
   21    H2     A   2           H2         A   2  -8.021  -1.339 -12.312
   22   1H2*    A   2          1H2*        A   2  -1.792  -3.198 -14.039
   23   2H2*    A   2          2H2*        A   2  -2.216  -1.506 -13.708
   24   1H5*    C   3          1H5*        C   3  -4.036   1.215 -15.357
   25   2H5*    C   3          2H5*        C   3  -2.980   2.639 -15.382
   26    H4*    C   3           H4*        C   3  -4.907   3.242 -14.185
   27    H3*    C   3           H3*        C   3  -2.493   3.567 -12.957
   28    H1*    C   3           H1*        C   3  -5.588   2.108 -11.156
   29   1H4     C   3          H42         C   3  -5.557  -3.758  -8.812
   30   2H4     C   3          H41         C   3  -4.078  -4.165  -9.651
   31    H5     C   3           H5         C   3  -2.915  -2.609 -11.096
   32    H6     C   3           H6         C   3  -2.926  -0.350 -12.013
   33   1H2*    C   3          1H2*        C   3  -2.581   1.693 -11.473
   34   2H2*    C   3          2H2*        C   3  -3.457   2.880 -10.487
   35   1H5*    T   4          1H5*        T   4  -6.486   4.331 -10.831
   36   2H5*    T   4          2H5*        T   4  -6.382   6.068 -10.500
   37    H4*    T   4           H4*        T   4  -7.910   5.276  -8.955
   38    H3*    T   4           H3*        T   4  -5.616   6.379  -7.895
   39   1H2*    T   4          1H2*        T   4  -4.604   4.369  -7.097
   40   2H2*    T   4          2H2*        T   4  -5.694   4.688  -5.734
   41    H1*    T   4           H1*        T   4  -7.399   3.244  -6.558
   42    H3     T   4           H3         T   4  -6.044  -0.881  -5.591
   43   1H5M    T   4          1H5M        T   4  -2.474   0.858  -8.972
   44   2H5M    T   4          2H5M        T   4  -2.036   0.310  -8.028
   45   3H5M    T   4          3H5M        T   4  -2.633  -0.299  -8.838
   46    H6     T   4           H6         T   4  -4.229   2.549  -8.360
   47   1H5*    G   5          1H5*        G   5  -8.853   4.662  -5.099
   48   2H5*    G   5          2H5*        G   5  -9.444   6.183  -4.426
   49    H4*    G   5           H4*        G   5 -10.045   4.726  -2.791
   50    H3*    G   5           H3*        G   5  -8.037   6.408  -1.975
   51    H1*    G   5           H1*        G   5  -8.189   2.663  -1.151
   52    H8     G   5           H8         G   5  -5.346   3.402  -3.682
   53    H1     G   5           H1         G   5  -5.428  -2.474  -1.123
   54   1H2     G   5          2H2         G   5  -7.119  -2.680   0.263
   55   2H2     G   5          1H2         G   5  -8.244  -1.375   0.562
   56   1H2*    G   5          1H2*        G   5  -6.236   4.836  -2.011
   57   2H2*    G   5          2H2*        G   5  -6.882   4.488  -0.398
   58   1H5*    T   6          1H5*        T   6  -9.615   3.022   0.642
   59   2H5*    T   6          2H5*        T   6 -10.387   3.927   1.955
   60    H4*    T   6           H4*        T   6  -9.964   1.883   2.912
   61    H3*    T   6           H3*        T   6  -8.587   3.959   4.054
   62   1H2*    T   6          1H2*        T   6  -6.422   3.461   3.163
   63   2H2*    T   6          2H2*        T   6  -6.396   2.414   4.593
   64    H1*    T   6           H1*        T   6  -7.093   0.495   3.382
   65    H3     T   6           H3         T   6  -3.540  -1.011   1.172
   66   1H5M    T   6          1H5M        T   6  -4.211   3.842  -0.628
   67   2H5M    T   6          2H5M        T   6  -3.078   3.503  -0.452
   68   3H5M    T   6          3H5M        T   6  -3.708   3.037  -1.355
   69    H6     T   6           H6         T   6  -5.870   3.148   1.094
   70   1H5*    A   7          1H5*        A   7  -7.855  -0.304   5.368
   71   2H5*    A   7          2H5*        A   7  -8.662  -0.284   6.943
   72    H4*    A   7           H4*        A   7  -7.262  -2.041   7.224
   73    H3*    A   7           H3*        A   7  -6.464   0.122   8.731
   74    H1*    A   7           H1*        A   7  -4.108  -2.236   6.825
   75    H8     A   7           H8         A   7  -4.174   1.267   5.140
   76   1H6     A   7          H62         A   7   0.721  -0.769   1.951
   77   2H6     A   7          H61         A   7  -0.369   0.575   2.204
   78    H2     A   7           H2         A   7  -0.595  -4.042   4.719
   79   1H2*    A   7          1H2*        A   7  -4.534   0.728   7.458
   80   2H2*    A   7          2H2*        A   7  -3.815  -0.539   8.473
   81   1H5*    C   8          1H5*        C   8  -4.029  -3.766   8.649
   82   2H5*    C   8          2H5*        C   8  -4.118  -4.303  10.330
   83    H4*    C   8           H4*        C   8  -2.168  -5.251   9.516
   84    H3*    C   8           H3*        C   8  -1.861  -3.501  11.620
   85    H1*    C   8           H1*        C   8   0.484  -3.754   8.598
   86   1H4     C   8          H42         C   8   1.628   1.126   4.751
   87   2H4     C   8          H41         C   8   0.313   2.061   5.425
   88    H5     C   8           H5         C   8  -1.111   1.237   7.199
   89    H6     C   8           H6         C   8  -1.538  -0.630   8.708
   90   1H2*    C   8          1H2*        C   8  -0.853  -1.698  10.414
   91   2H2*    C   8          2H2*        C   8   0.594  -2.678  10.712
   92   1H5*    A   9          1H5*        A   9   1.646  -5.203   9.481
   93   2H5*    A   9          2H5*        A   9   2.165  -6.445  10.635
   94    H4*    A   9           H4*        A   9   4.086  -6.179   9.489
   95    H3*    A   9           H3*        A   9   4.314  -5.037  11.983
   96    H1*    A   9           H1*        A   9   5.717  -3.574   8.745
   97    H8     A   9           H8         A   9   2.760  -1.361   9.978
   98   1H6     A   9          H62         A   9   4.697   2.640   5.672
   99   2H6     A   9          H61         A   9   3.509   2.338   6.920
  100    H2     A   9           H2         A   9   7.390  -0.943   5.554
  101   1H2*    A   9          1H2*        A   9   4.239  -2.742  11.294
  102   2H2*    A   9          2H2*        A   9   5.970  -3.061  11.067
  103   1H5*    G  10          1H5*        G  10   7.514  -4.713   8.875
  104   2H5*    G  10          2H5*        G  10   8.591  -5.977   9.494
  105    H4*    G  10           H4*        G  10  10.056  -4.885   8.187
  106    H3*    G  10           H3*        G  10  10.624  -4.367  10.795
  107    H1*    G  10           H1*        G  10  10.643  -1.645   8.091
  108    H8     G  10           H8         G  10   7.578  -1.226  10.430
  109    H1     G  10           H1         G  10   8.662   3.532   6.272
  110   1H2     G  10          2H2         G  10  10.398   3.061   5.010
  111   2H2     G  10          1H2         G  10  11.297   1.570   5.179
  112   1H2*    G  10          1H2*        G  10   9.638  -2.181  10.928
  113   2H2*    G  10          2H2*        G  10  11.272  -1.756  10.384
  114   1H5*    T  11          1H5*        T  11  12.624  -2.138   7.383
  115   2H5*    T  11          2H5*        T  11  14.298  -2.708   7.506
  116    H4*    T  11           H4*        T  11  14.490  -0.719   6.367
  117    H3*    T  11           H3*        T  11  15.735  -0.751   8.801
  118   1H2*    T  11          1H2*        T  11  14.152   0.584  10.006
  119   2H2*    T  11          2H2*        T  11  15.170   1.865   9.330
  120    H1*    T  11           H1*        T  11  13.729   2.232   7.475
  121    H3     T  11           H3         T  11  10.261   4.596   8.946
  122   1H5M    T  11          1H5M        T  11   9.437   0.503  11.602
  123   2H5M    T  11          2H5M        T  11  10.181   0.587  12.074
  124   3H5M    T  11          3H5M        T  11   9.549   1.202  12.132
  125    H6     T  11           H6         T  11  12.005   0.326  10.151
  126   1H5*    C  12          1H5*        C  12  15.477   2.988   6.100
  127   2H5*    C  12          2H5*        C  12  17.183   3.378   5.814
  128    H4*    C  12           H4*        C  12  15.973   5.368   5.514
  129    H3*    C  12           H3*        C  12  17.984   5.354   7.418
  130    H1*    C  12           H1*        C  12  14.597   7.119   7.710
  131   1H4     C  12          H42         C  12  10.558   6.077  12.445
  132   2H4     C  12          H41         C  12  11.271   4.523  12.815
  133    H5     C  12           H5         C  12  13.164   3.624  11.603
  134    H6     C  12           H6         C  12  14.764   4.041   9.814
  135    H3T    C  12           H3T        C  12  16.881   7.497   6.480
  136   1H2*    C  12          1H2*        C  12  16.609   5.507   9.362
  137   2H2*    C  12          2H2*        C  12  16.649   7.226   8.922
  138   1H5*    G  13          1H5*        G  13   6.458  16.026  13.039
  139   2H5*    G  13          2H5*        G  13   5.234  16.621  11.903
  140    H4*    G  13           H4*        G  13   7.289  16.282  10.739
  141    H3*    G  13           H3*        G  13   4.942  15.208   9.780
  142    H1*    G  13           H1*        G  13   8.340  13.454   9.757
  143    H8     G  13           H8         G  13   6.241  11.937  12.645
  144    H1     G  13           H1         G  13  11.066   8.345  10.426
  145   1H2     G  13          2H2         G  13  12.081   9.374   8.768
  146   2H2     G  13          1H2         G  13  11.571  10.945   8.192
  147    H5T    G  13           H5T        G  13   4.916  14.505  12.991
  148   1H2*    G  13          1H2*        G  13   5.379  12.918  10.326
  149   2H2*    G  13          2H2*        G  13   6.211  13.009   8.760
  150   1H5*    A  14          1H5*        A  14   8.886  14.291   7.668
  151   2H5*    A  14          2H5*        A  14   8.667  15.138   6.125
  152    H4*    A  14           H4*        A  14  10.181  13.488   5.608
  153    H3*    A  14           H3*        A  14   7.749  13.231   4.329
  154    H1*    A  14           H1*        A  14   9.836  10.350   5.738
  155    H8     A  14           H8         A  14   6.685  10.854   7.969
  156   1H6     A  14          H62         A  14   8.153   5.314  10.312
  157   2H6     A  14          H61         A  14   7.043   6.663  10.407
  158    H2     A  14           H2         A  14  11.128   6.304   7.109
  159   1H2*    A  14          1H2*        A  14   6.942  11.332   5.543
  160   2H2*    A  14          2H2*        A  14   7.919  10.497   4.319
  161   1H5*    C  15          1H5*        C  15  11.453  10.409   3.239
  162   2H5*    C  15          2H5*        C  15  11.489  10.698   1.494
  163    H4*    C  15           H4*        C  15  12.473   8.599   1.858
  164    H3*    C  15           H3*        C  15  10.388   8.743   0.114
  165    H1*    C  15           H1*        C  15  10.713   5.925   2.743
  166   1H4     C  15          H42         C  15   6.384   5.160   7.280
  167   2H4     C  15          H41         C  15   5.639   6.704   6.932
  168    H5     C  15           H5         C  15   6.451   8.198   5.209
  169    H6     C  15           H6         C  15   8.129   8.507   3.466
  170   1H2*    C  15          1H2*        C  15   8.673   7.833   1.512
  171   2H2*    C  15          2H2*        C  15   9.344   6.325   0.859
  172   1H5*    T  16          1H5*        T  16  12.289   4.770   1.365
  173   2H5*    T  16          2H5*        T  16  12.975   4.213  -0.169
  174    H4*    T  16           H4*        T  16  12.754   2.287   1.081
  175    H3*    T  16           H3*        T  16  11.239   2.365  -1.219
  176   1H2*    T  16          1H2*        T  16   9.090   2.610  -0.210
  177   2H2*    T  16          2H2*        T  16   9.256   0.849  -0.082
  178    H1*    T  16           H1*        T  16  10.073   0.935   2.152
  179    H3     T  16           H3         T  16   6.504   1.626   4.713
  180   1H5M    T  16          1H5M        T  16   5.877   5.787   2.737
  181   2H5M    T  16          2H5M        T  16   6.065   5.549   1.594
  182   3H5M    T  16          3H5M        T  16   6.906   6.081   2.235
  183    H6     T  16           H6         T  16   8.558   4.205   1.274
  184   1H5*    G  17          1H5*        G  17  10.878  -1.201   1.602
  185   2H5*    G  17          2H5*        G  17  11.805  -2.364   0.640
  186    H4*    G  17           H4*        G  17  10.566  -3.798   1.859
  187    H3*    G  17           H3*        G  17   9.674  -3.753  -0.733
  188    H1*    G  17           H1*        G  17   7.366  -3.837   2.336
  189    H8     G  17           H8         G  17   7.197  -0.389   0.569
  190    H1     G  17           H1         G  17   2.839  -1.461   5.146
  191   1H2     G  17          2H2         G  17   3.130  -3.452   6.026
  192   2H2     G  17          1H2         G  17   4.402  -4.529   5.498
  193   1H2*    G  17          1H2*        G  17   7.666  -2.500  -0.385
  194   2H2*    G  17          2H2*        G  17   7.062  -4.119   0.005
  195   1H5*    T  18          1H5*        T  18   7.582  -6.166   2.543
  196   2H5*    T  18          2H5*        T  18   7.864  -7.825   1.986
  197    H4*    T  18           H4*        T  18   6.008  -8.022   3.330
  198    H3*    T  18           H3*        T  18   5.573  -8.649   0.699
  199   1H2*    T  18          1H2*        T  18   4.352  -6.685   0.081
  200   2H2*    T  18          2H2*        T  18   3.021  -7.669   0.717
  201    H1*    T  18           H1*        T  18   3.116  -6.667   2.868
  202    H3     T  18           H3         T  18   1.148  -2.693   2.554
  203   1H5M    T  18          1H5M        T  18   4.309  -2.318  -1.317
  204   2H5M    T  18          2H5M        T  18   5.201  -2.163  -0.539
  205   3H5M    T  18          3H5M        T  18   4.318  -1.361  -0.604
  206    H6     T  18           H6         T  18   4.904  -4.621   0.341
  207   1H5*    A  19          1H5*        A  19   2.157  -8.501   3.624
  208   2H5*    A  19          2H5*        A  19   1.852 -10.233   3.844
  209    H4*    A  19           H4*        A  19  -0.145  -9.393   4.490
  210    H3*    A  19           H3*        A  19  -0.353 -10.653   2.047
  211    H1*    A  19           H1*        A  19  -2.112  -7.382   3.015
  212    H8     A  19           H8         A  19   0.659  -6.696   0.376
  213   1H6     A  19          H62         A  19  -1.937  -1.102  -0.110
  214   2H6     A  19          H61         A  19  -0.649  -2.141  -0.678
  215    H2     A  19           H2         A  19  -4.253  -3.451   2.927
  216   1H2*    A  19          1H2*        A  19  -0.628  -8.705   0.687
  217   2H2*    A  19          2H2*        A  19  -2.311  -8.926   1.208
  218   1H5*    C  20          1H5*        C  20  -3.917  -8.527   3.960
  219   2H5*    C  20          2H5*        C  20  -5.037  -9.865   4.256
  220    H4*    C  20           H4*        C  20  -6.401  -8.005   4.107
  221    H3*    C  20           H3*        C  20  -6.829  -9.932   2.188
  222    H1*    C  20           H1*        C  20  -6.911  -6.150   1.571
  223   1H4     C  20          H42         C  20  -3.092  -3.290  -2.571
  224   2H4     C  20          H41         C  20  -2.093  -4.715  -2.745
  225    H5     C  20           H5         C  20  -2.519  -6.773  -1.547
  226    H6     C  20           H6         C  20  -4.005  -7.891   0.028
  227   1H2*    C  20          1H2*        C  20  -5.927  -8.750   0.316
  228   2H2*    C  20          2H2*        C  20  -7.560  -8.060   0.321
  229   1H5*    A  21          1H5*        A  21  -8.915  -6.009   2.046
  230   2H5*    A  21          2H5*        A  21 -10.517  -6.464   2.649
  231    H4*    A  21           H4*        A  21 -11.055  -4.563   1.568
  232    H3*    A  21           H3*        A  21 -11.956  -6.739   0.147
  233    H1*    A  21           H1*        A  21 -10.411  -3.597  -1.378
  234    H8     A  21           H8         A  21  -7.956  -6.583  -1.825
  235   1H6     A  21          H62         A  21  -4.882  -2.761  -5.595
  236   2H6     A  21          H61         A  21  -4.913  -4.359  -4.887
  237    H2     A  21           H2         A  21  -8.460  -0.574  -4.017
  238   1H2*    A  21          1H2*        A  21 -10.356  -6.646  -1.635
  239   2H2*    A  21          2H2*        A  21 -11.559  -5.499  -2.258
  240   1H5*    G  22          1H5*        G  22 -12.258  -2.554  -1.405
  241   2H5*    G  22          2H5*        G  22 -13.963  -2.265  -1.018
  242    H4*    G  22           H4*        G  22 -13.669  -0.634  -2.539
  243    H3*    G  22           H3*        G  22 -15.178  -2.616  -3.626
  244    H1*    G  22           H1*        G  22 -12.330  -0.894  -5.536
  245    H8     G  22           H8         G  22 -11.335  -4.512  -4.559
  246    H1     G  22           H1         G  22  -7.356  -1.436  -8.535
  247   1H2     G  22          2H2         G  22  -8.072   0.610  -8.901
  248   2H2     G  22          1H2         G  22  -9.531   1.231  -8.163
  249   1H2*    G  22          1H2*        G  22 -13.465  -3.668  -4.937
  250   2H2*    G  22          2H2*        G  22 -14.041  -2.452  -6.094
  251   1H5*    T  23          1H5*        T  23 -13.524   0.805  -6.097
  252   2H5*    T  23          2H5*        T  23 -14.998   1.692  -6.528
  253    H4*    T  23           H4*        T  23 -13.499   2.346  -8.142
  254    H3*    T  23           H3*        T  23 -15.649   0.965  -9.108
  255   1H2*    T  23          1H2*        T  23 -14.547  -1.121  -9.529
  256   2H2*    T  23          2H2*        T  23 -14.207  -0.288 -11.054
  257    H1*    T  23           H1*        T  23 -12.059   0.445 -10.342
  258    H3     T  23           H3         T  23  -9.309  -3.038 -10.641
  259   1H5M    T  23          1H5M        T  23 -12.298  -5.135  -7.495
  260   2H5M    T  23          2H5M        T  23 -12.657  -5.148  -7.757
  261   3H5M    T  23          3H5M        T  23 -12.637  -4.854  -7.422
  262    H6     T  23           H6         T  23 -13.326  -2.295  -8.183
  263   1H5*    C  24          1H5*        C  24 -12.098   2.351 -11.715
  264   2H5*    C  24          2H5*        C  24 -12.884   3.393 -12.916
  265    H4*    C  24           H4*        C  24 -10.881   2.638 -13.880
  266    H3*    C  24           H3*        C  24 -13.245   2.092 -15.213
  267    H1*    C  24           H1*        C  24 -10.228  -0.250 -14.907
  268   1H4     C  24          H42         C  24 -10.619  -6.079 -12.520
  269   2H4     C  24          H41         C  24 -12.095  -5.711 -11.658
  270    H5     C  24           H5         C  24 -13.170  -3.544 -11.758
  271    H6     C  24           H6         C  24 -13.059  -1.308 -12.720
  272    H3T    C  24           H3T        C  24 -11.009   2.357 -16.116
  273   1H2*    C  24          1H2*        C  24 -13.289  -0.270 -14.872
  274   2H2*    C  24          2H2*        C  24 -12.188  -0.217 -16.263