*HEADER    DNA                                     26-APR-05   1X2S              
*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    NMR, RDC, DEOXYRIBONUCLEIC ACID, LIQUID CRYSTAL                       
*EXPDTA    NMR                                                                   
*AUTHOR    F.ALVAREZ-SALGADO, H.DESVAUX, Y.BOULARD                               
*REVDAT   1   01-AUG-06 1X2S    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 PF1, 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 )		12.110		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 C8 )
        ( resid 2 and name H8 )         7.498            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 )         11.089            2.500        


!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 )		11.135		2.500 					

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 C5 )
	( resid 3 and name H5 )		3.527		2.500 					



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 )		11.912		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 C8 )
!	( resid 5 and name H8 )		2.472		2.500			
		
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 )		13.355		2.500		

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 )         10.151           2.500          


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 C2 )
        ( resid 7 and name H2 )         12.218           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 C6 )
	( resid 8 and name H6 )		13.497		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 C5 )
	( resid 8 and name H5 )		13.526		2.500			

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 )         13.279           2.500           


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 C2 )
        ( resid 9 and name H2 )         7.313           2.500           

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 )	9.298		2.500		

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 )	10.96		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 C6 )
	( resid 12 and name H6 )	2.779		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 )	6.079		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 C8 )
        ( resid 13 and name H8 )         12.110           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 C8 )
        ( resid 14 and name H8 )         7.498            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 )         11.089            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 C6 )
    !    ( resid 15 and name H6 )         11.135            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 C5 )
        ( resid 15 and name H5 )         3.527            2.500     





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 )         11.912           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 C8 )
     !   ( resid 17 and name H8 )         2.472           2.500          

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 )         13.355           2.500         

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 )         10.151            2.500        


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 C2 )
        ( resid 19 and name H2 )         12.218            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 C6 )
        ( resid 20 and name H6 )         13.497           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 C5 )
        ( resid 20 and name H5 )         13.526           2.500   

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 )         13.279            2.500           


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 C2 )
        ( resid 21 and name H2 )         7.313            2.500           



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 )        9.298          2.500       

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 )        10.96           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 C6 )
        ( resid 24 and name H6 )        2.779           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 )        6.079           2.500    


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'   )    5.220		  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 C1'   )
       ( resid 2   and name H1'   ) 	5.847		  2.500	

!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'   ) -1.134        2.500       

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'   ) 8.217      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 C1'   )
     !  ( resid 5   and name H1'   ) 4.865        2.500    

!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'   )  5.248            2.500  


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'   ) 9.343        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 C1'   )
       ( resid 8   and name H1'   ) 7.561       2.500    

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'   ) 9.811      2.500    

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'   ) 5.786        2.500

!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'   ) 3.08       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 C1'   )
       ( resid 12  and name H1'   ) 2.116      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 C1'   )
       ( resid 13  and name H1'   )  5.220	  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 C1'   )
       ( resid 14  and name H1'   ) 5.847	  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 C1'   )
     !  ( resid 15  and name H1'   ) -1.134        2.500       

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'   ) 8.217       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 C1'   )
     !  ( resid 17  and name H1'   ) 4.865        2.500     

!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'   )  5.248       2.500     


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'   ) 9.343      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 C1'   )
       ( resid 20  and name H1'   ) 7.561       2.500  

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'   ) 9.811       2.500   

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'   ) 5.786        2.500

!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'   ) 3.08       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 C1'   )
       ( resid 24  and name H1'   ) 2.116       2.500

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'   ) 3.762       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'   ) 3.762       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'   ) -0.569       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'   ) -0.569       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'   ) -4.952       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'   ) -4.952       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'   ) 4.573       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'   ) 4.573       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'   ) 6.888       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'   ) 6.888       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'   ) 1.496       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'   ) 1.496       2.500

  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          1H5*        G   1  -7.531 -12.575 -16.567
    2   2H5*    G   1          2H5*        G   1  -5.837 -12.236 -16.903
    3    H4*    G   1           H4*        G   1  -7.110 -10.257 -17.221
    4    H3*    G   1           H3*        G   1  -4.869 -10.245 -15.624
    5    H1*    G   1           H1*        G   1  -8.092  -8.384 -14.924
    6    H8     G   1           H8         G   1  -7.771 -11.337 -12.438
    7    H1     G   1           H1         G   1 -12.134  -6.869 -11.011
    8   1H2     G   1          2H2         G   1 -12.144  -5.301 -12.538
    9   2H2     G   1          1H2         G   1 -11.079  -5.345 -13.919
   10    H5T    G   1           H5T        G   1  -6.025 -12.540 -14.683
   11   1H2*    G   1          1H2*        G   1  -5.970 -10.063 -13.513
   12   2H2*    G   1          2H2*        G   1  -5.910  -8.357 -13.966
   13   1H5*    A   2          1H5*        A   2  -7.505  -6.623 -16.089
   14   2H5*    A   2          2H5*        A   2  -6.465  -5.543 -17.030
   15    H4*    A   2           H4*        A   2  -7.906  -4.075 -16.037
   16    H3*    A   2           H3*        A   2  -5.319  -3.834 -15.116
   17    H1*    A   2           H1*        A   2  -8.479  -3.558 -12.983
   18    H8     A   2           H8         A   2  -6.643  -6.886 -12.136
   19   1H6     A   2          H62         A   2 -10.350  -7.010  -7.186
   20   2H6     A   2          H61         A   2  -9.078  -7.845  -8.047
   21    H2     A   2           H2         A   2 -11.277  -3.301  -9.518
   22   1H2*    A   2          1H2*        A   2  -5.661  -4.754 -12.935
   23   2H2*    A   2          2H2*        A   2  -6.167  -3.082 -12.625
   24   1H5*    C   3          1H5*        C   3  -8.769  -0.984 -13.729
   25   2H5*    C   3          2H5*        C   3  -8.101   0.571 -14.246
   26    H4*    C   3           H4*        C   3  -9.609   1.066 -12.544
   27    H3*    C   3           H3*        C   3  -7.032   1.881 -12.180
   28    H1*    C   3           H1*        C   3  -9.152   0.274  -9.378
   29   1H4     C   3          H42         C   3  -7.395  -5.148  -6.653
   30   2H4     C   3          H41         C   3  -6.196  -5.465  -7.884
   31    H5     C   3           H5         C   3  -5.808  -3.978  -9.751
   32    H6     C   3           H6         C   3  -6.492  -1.895 -10.818
   33   1H2*    C   3          1H2*        C   3  -6.348   0.245 -10.578
   34   2H2*    C   3          2H2*        C   3  -7.092   1.423  -9.480
   35   1H5*    T   4          1H5*        T   4 -10.243   2.377  -8.963
   36   2H5*    T   4          2H5*        T   4 -10.383   4.142  -8.892
   37    H4*    T   4           H4*        T   4 -11.188   3.468  -6.849
   38    H3*    T   4           H3*        T   4  -8.878   4.954  -6.718
   39   1H2*    T   4          1H2*        T   4  -7.372   3.201  -6.108
   40   2H2*    T   4          2H2*        T   4  -8.000   3.606  -4.498
   41    H1*    T   4           H1*        T   4  -9.639   1.883  -4.535
   42    H3     T   4           H3         T   4  -7.466  -1.902  -3.676
   43   1H5M    T   4          1H5M        T   4  -4.956  -0.530  -7.672
   44   2H5M    T   4          2H5M        T   4  -5.037  -0.996  -7.708
   45   3H5M    T   4          3H5M        T   4  -5.280  -0.692  -7.979
   46    H6     T   4           H6         T   4  -7.113   1.296  -7.190
   47   1H5*    G   5          1H5*        G   5 -10.568   3.123  -3.016
   48   2H5*    G   5          2H5*        G   5 -11.329   4.542  -2.278
   49    H4*    G   5           H4*        G   5 -11.097   3.267  -0.440
   50    H3*    G   5           H3*        G   5  -9.244   5.301  -0.397
   51    H1*    G   5           H1*        G   5  -8.564   1.687   0.677
   52    H8     G   5           H8         G   5  -6.711   2.480  -2.638
   53    H1     G   5           H1         G   5  -5.057  -2.950   0.329
   54   1H2     G   5          2H2         G   5  -6.233  -3.206   2.166
   55   2H2     G   5          1H2         G   5  -7.438  -2.046   2.670
   56   1H2*    G   5          1H2*        G   5  -7.299   3.992  -0.866
   57   2H2*    G   5          2H2*        G   5  -7.392   3.738   0.885
   58   1H5*    T   6          1H5*        T   6  -9.487   2.026   2.743
   59   2H5*    T   6          2H5*        T   6  -9.989   2.944   4.173
   60    H4*    T   6           H4*        T   6  -9.045   1.036   5.053
   61    H3*    T   6           H3*        T   6  -7.735   3.368   5.692
   62   1H2*    T   6          1H2*        T   6  -5.800   3.053   4.323
   63   2H2*    T   6          2H2*        T   6  -5.297   2.120   5.743
   64    H1*    T   6           H1*        T   6  -6.022   0.053   4.826
   65    H3     T   6           H3         T   6  -2.861  -1.140   1.939
   66   1H5M    T   6          1H5M        T   6  -3.981   3.046  -0.236
   67   2H5M    T   6          2H5M        T   6  -4.272   2.814  -0.490
   68   3H5M    T   6          3H5M        T   6  -4.424   3.101  -0.178
   69    H6     T   6           H6         T   6  -5.797   2.604   2.141
   70   1H5*    A   7          1H5*        A   7  -6.119  -0.628   6.968
   71   2H5*    A   7          2H5*        A   7  -6.553  -0.597   8.686
   72    H4*    A   7           H4*        A   7  -4.901  -2.141   8.722
   73    H3*    A   7           H3*        A   7  -4.064   0.219   9.878
   74    H1*    A   7           H1*        A   7  -1.939  -2.024   7.600
   75    H8     A   7           H8         A   7  -2.868   1.265   5.747
   76   1H6     A   7          H62         A   7   1.514  -0.401   1.715
   77   2H6     A   7          H61         A   7   0.314   0.805   2.111
   78    H2     A   7           H2         A   7   1.299  -3.537   4.914
   79   1H2*    A   7          1H2*        A   7  -2.562   0.920   8.157
   80   2H2*    A   7          2H2*        A   7  -1.482  -0.178   9.039
   81   1H5*    C   8          1H5*        C   8  -1.235  -3.285   9.328
   82   2H5*    C   8          2H5*        C   8  -0.869  -3.765  10.992
   83    H4*    C   8           H4*        C   8   0.952  -4.498   9.769
   84    H3*    C   8           H3*        C   8   1.510  -2.580  11.682
   85    H1*    C   8           H1*        C   8   3.090  -2.822   8.207
   86   1H4     C   8          H42         C   8   2.873   1.895   4.006
   87   2H4     C   8          H41         C   8   1.620   2.726   4.893
   88    H5     C   8           H5         C   8   0.686   1.876   6.956
   89    H6     C   8           H6         C   8   0.770   0.066   8.586
   90   1H2*    C   8          1H2*        C   8   2.009  -0.774  10.197
   91   2H2*    C   8          2H2*        C   8   3.585  -1.587  10.179
   92   1H5*    A   9          1H5*        A   9   4.615  -4.128   8.906
   93   2H5*    A   9          2H5*        A   9   5.498  -5.226   9.979
   94    H4*    A   9           H4*        A   9   7.065  -4.901   8.389
   95    H3*    A   9           H3*        A   9   7.752  -3.557  10.703
   96    H1*    A   9           H1*        A   9   8.243  -2.281   7.132
   97    H8     A   9           H8         A   9   5.442  -0.204   8.864
   98   1H6     A   9          H62         A   9   6.147   3.674   4.100
   99   2H6     A   9          H61         A   9   5.263   3.360   5.575
  100    H2     A   9           H2         A   9   9.050   0.299   3.584
  101   1H2*    A   9          1H2*        A   9   7.371  -1.332   9.910
  102   2H2*    A   9          2H2*        A   9   9.013  -1.579   9.283
  103   1H5*    G  10          1H5*        G  10  10.165  -3.290   6.940
  104   2H5*    G  10          2H5*        G  10  11.533  -4.321   7.373
  105    H4*    G  10           H4*        G  10  12.444  -3.134   5.681
  106    H3*    G  10           H3*        G  10  13.531  -2.395   8.084
  107    H1*    G  10           H1*        G  10  12.614   0.038   5.275
  108    H8     G  10           H8         G  10  10.101   0.413   8.207
  109    H1     G  10           H1         G  10  10.002   5.011   3.744
  110   1H2     G  10          2H2         G  10  11.492   4.594   2.184
  111   2H2     G  10          1H2         G  10  12.517   3.179   2.228
  112   1H2*    G  10          1H2*        G  10  12.423  -0.285   8.309
  113   2H2*    G  10          2H2*        G  10  13.813   0.215   7.330
  114   1H5*    T  11          1H5*        T  11  14.534  -0.233   4.216
  115   2H5*    T  11          2H5*        T  11  16.237  -0.665   3.988
  116    H4*    T  11           H4*        T  11  16.021   1.275   2.786
  117    H3*    T  11           H3*        T  11  17.729   1.459   4.909
  118   1H2*    T  11          1H2*        T  11  16.321   2.740   6.354
  119   2H2*    T  11          2H2*        T  11  17.065   4.044   5.428
  120    H1*    T  11           H1*        T  11  15.254   4.188   3.908
  121    H3     T  11           H3         T  11  12.003   6.399   5.984
  122   1H5M    T  11          1H5M        T  11  12.440   2.529   9.090
  123   2H5M    T  11          2H5M        T  11  12.500   2.815   9.261
  124   3H5M    T  11          3H5M        T  11  12.196   2.766   9.122
  125    H6     T  11           H6         T  11  14.274   2.326   6.959
  126   1H5*    C  12          1H5*        C  12  16.882   5.035   2.066
  127   2H5*    C  12          2H5*        C  12  18.503   5.370   1.472
  128    H4*    C  12           H4*        C  12  17.308   7.349   1.221
  129    H3*    C  12           H3*        C  12  19.554   7.452   2.796
  130    H1*    C  12           H1*        C  12  16.231   9.242   3.590
  131   1H4     C  12          H42         C  12  13.042   8.158   8.903
  132   2H4     C  12          H41         C  12  13.899   6.668   9.199
  133    H5     C  12           H5         C  12  15.642   5.838   7.741
  134    H6     C  12           H6         C  12  16.891   6.254   5.698
  135    H3T    C  12           H3T        C  12  18.935   9.105   1.526
  136   1H2*    C  12          1H2*        C  12  18.515   7.736   4.917
  137   2H2*    C  12          2H2*        C  12  18.440   9.419   4.371
  138   1H5*    G  13          1H5*        G  13   8.919  17.952   9.925
  139   2H5*    G  13          2H5*        G  13   7.447  18.488   9.130
  140    H4*    G  13           H4*        G  13   9.094  18.027   7.492
  141    H3*    G  13           H3*        G  13   6.586  16.919   7.305
  142    H1*    G  13           H1*        G  13   9.832  15.166   6.469
  143    H8     G  13           H8         G  13   8.396  13.678   9.741
  144    H1     G  13           H1         G  13  13.030  10.321   6.876
  145   1H2     G  13          2H2         G  13  13.689  11.338   5.053
  146   2H2     G  13          1H2         G  13  12.994  12.849   4.532
  147    H5T    G  13           H5T        G  13   7.504  16.245  10.190
  148   1H2*    G  13          1H2*        G  13   7.167  14.674   7.867
  149   2H2*    G  13          2H2*        G  13   7.530  14.651   6.141
  150   1H5*    A  14          1H5*        A  14   9.866  15.875   4.433
  151   2H5*    A  14          2H5*        A  14   9.317  16.669   2.954
  152    H4*    A  14           H4*        A  14  10.710  15.063   2.132
  153    H3*    A  14           H3*        A  14   8.068  14.604   1.497
  154    H1*    A  14           H1*        A  14  10.620  11.938   2.466
  155    H8     A  14           H8         A  14   8.066  12.365   5.372
  156   1H6     A  14          H62         A  14  10.417   7.040   7.464
  157   2H6     A  14          H61         A  14   9.253   8.310   7.765
  158    H2     A  14           H2         A  14  12.522   8.083   3.654
  159   1H2*    A  14          1H2*        A  14   7.704  12.738   2.947
  160   2H2*    A  14          2H2*        A  14   8.408  11.893   1.557
  161   1H5*    C  15          1H5*        C  15  11.532  11.867  -0.008
  162   2H5*    C  15          2H5*        C  15  11.324  12.044  -1.753
  163    H4*    C  15           H4*        C  15  12.432  10.021  -1.458
  164    H3*    C  15           H3*        C  15  10.039   9.927  -2.770
  165    H1*    C  15           H1*        C  15  11.095   7.347  -0.106
  166   1H4     C  15          H42         C  15   7.766   6.538   5.200
  167   2H4     C  15          H41         C  15   6.855   8.005   4.940
  168    H5     C  15           H5         C  15   7.205   9.448   3.030
  169    H6     C  15           H6         C  15   8.495   9.774   0.987
  170   1H2*    C  15          1H2*        C  15   8.700   9.000  -1.021
  171   2H2*    C  15          2H2*        C  15   9.357   7.501  -1.702
  172   1H5*    T  16          1H5*        T  16  12.375   6.181  -1.680
  173   2H5*    T  16          2H5*        T  16  12.867   5.613  -3.284
  174    H4*    T  16           H4*        T  16  13.011   3.712  -2.019
  175    H3*    T  16           H3*        T  16  11.053   3.604  -3.947
  176   1H2*    T  16          1H2*        T  16   9.147   3.772  -2.516
  177   2H2*    T  16          2H2*        T  16   9.441   2.027  -2.386
  178    H1*    T  16           H1*        T  16  10.692   2.230  -0.375
  179    H3     T  16           H3         T  16   7.713   2.832   2.872
  180   1H5M    T  16          1H5M        T  16   6.358   6.619   0.070
  181   2H5M    T  16          2H5M        T  16   6.968   6.993   0.097
  182   3H5M    T  16          3H5M        T  16   6.579   6.899   0.690
  183    H6     T  16           H6         T  16   8.802   5.357  -1.019
  184   1H5*    G  17          1H5*        G  17  11.521   0.237  -1.003
  185   2H5*    G  17          2H5*        G  17  12.352  -0.928  -2.045
  186    H4*    G  17           H4*        G  17  11.528  -2.350  -0.508
  187    H3*    G  17           H3*        G  17  10.100  -2.582  -2.845
  188    H1*    G  17           H1*        G  17   8.560  -2.624   0.669
  189    H8     G  17           H8         G  17   7.637   0.653  -1.190
  190    H1     G  17           H1         G  17   4.451  -0.542   4.239
  191   1H2     G  17          2H2         G  17   5.138  -2.429   5.130
  192   2H2     G  17          1H2         G  17   6.390  -3.404   4.398
  193   1H2*    G  17          1H2*        G  17   8.093  -1.501  -2.125
  194   2H2*    G  17          2H2*        G  17   7.770  -3.130  -1.505
  195   1H5*    T  18          1H5*        T  18   9.089  -4.865   0.970
  196   2H5*    T  18          2H5*        T  18   9.390  -6.541   0.481
  197    H4*    T  18           H4*        T  18   7.943  -6.725   2.273
  198    H3*    T  18           H3*        T  18   6.981  -7.689  -0.114
  199   1H2*    T  18          1H2*        T  18   5.395  -5.956  -0.558
  200   2H2*    T  18          2H2*        T  18   4.407  -6.985   0.495
  201    H1*    T  18           H1*        T  18   4.919  -5.729   2.446
  202    H3     T  18           H3         T  18   2.346  -2.112   2.262
  203   1H5M    T  18          1H5M        T  18   4.853  -1.564  -2.013
  204   2H5M    T  18          2H5M        T  18   5.201  -1.196  -1.693
  205   3H5M    T  18          3H5M        T  18   4.624  -1.062  -1.781
  206    H6     T  18           H6         T  18   5.777  -3.777  -0.591
  207   1H5*    A  19          1H5*        A  19   4.392  -7.537   3.539
  208   2H5*    A  19          2H5*        A  19   4.398  -9.249   4.001
  209    H4*    A  19           H4*        A  19   2.527  -8.561   5.064
  210    H3*    A  19           H3*        A  19   1.891 -10.131   2.887
  211    H1*    A  19           H1*        A  19   0.001  -6.989   4.004
  212    H8     A  19           H8         A  19   1.923  -6.270   0.702
  213   1H6     A  19          H62         A  19  -1.617  -1.213   0.373
  214   2H6     A  19          H61         A  19  -0.344  -2.124  -0.403
  215    H2     A  19           H2         A  19  -2.735  -3.455   4.092
  216   1H2*    A  19          1H2*        A  19   1.007  -8.409   1.485
  217   2H2*    A  19          2H2*        A  19  -0.439  -8.752   2.455
  218   1H5*    C  20          1H5*        C  20  -1.297  -8.126   5.378
  219   2H5*    C  20          2H5*        C  20  -2.095  -9.501   6.163
  220    H4*    C  20           H4*        C  20  -3.707  -7.860   6.183
  221    H3*    C  20           H3*        C  20  -4.343 -10.063   4.640
  222    H1*    C  20           H1*        C  20  -5.124  -6.419   3.786
  223   1H4     C  20          H42         C  20  -3.167  -3.651  -1.544
  224   2H4     C  20          H41         C  20  -2.019  -4.925  -1.873
  225    H5     C  20           H5         C  20  -1.728  -6.835  -0.420
  226    H6     C  20           H6         C  20  -2.485  -7.914   1.629
  227   1H2*    C  20          1H2*        C  20  -4.176  -9.017   2.497
  228   2H2*    C  20          2H2*        C  20  -5.824  -8.519   2.918
  229   1H5*    A  21          1H5*        A  21  -6.995  -6.482   4.885
  230   2H5*    A  21          2H5*        A  21  -8.267  -7.097   5.952
  231    H4*    A  21           H4*        A  21  -9.366  -5.380   4.978
  232    H3*    A  21           H3*        A  21 -10.300  -7.800   4.026
  233    H1*    A  21           H1*        A  21  -9.779  -4.623   1.963
  234    H8     A  21           H8         A  21  -7.113  -7.271   0.944
  235   1H6     A  21          H62         A  21  -6.084  -3.559  -3.890
  236   2H6     A  21          H61         A  21  -5.612  -5.043  -3.095
  237    H2     A  21           H2         A  21  -9.336  -1.733  -1.406
  238   1H2*    A  21          1H2*        A  21  -9.385  -7.656   1.822
  239   2H2*    A  21          2H2*        A  21 -10.868  -6.713   1.574
  240   1H5*    G  22          1H5*        G  22 -11.766  -3.841   2.498
  241   2H5*    G  22          2H5*        G  22 -13.363  -3.782   3.256
  242    H4*    G  22           H4*        G  22 -13.629  -2.286   1.576
  243    H3*    G  22           H3*        G  22 -15.107  -4.549   1.142
  244    H1*    G  22           H1*        G  22 -13.162  -2.687  -1.579
  245    H8     G  22           H8         G  22 -11.377  -6.028  -0.737
  246    H1     G  22           H1         G  22  -9.430  -3.003  -6.039
  247   1H2     G  22          2H2         G  22 -10.564  -1.141  -6.316
  248   2H2     G  22          1H2         G  22 -11.804  -0.629  -5.197
  249   1H2*    G  22          1H2*        G  22 -13.735  -5.515  -0.568
  250   2H2*    G  22          2H2*        G  22 -14.757  -4.463  -1.564
  251   1H5*    T  23          1H5*        T  23 -14.794  -1.271  -1.986
  252   2H5*    T  23          2H5*        T  23 -16.446  -0.631  -2.022
  253    H4*    T  23           H4*        T  23 -15.618  -0.060  -4.081
  254    H3*    T  23           H3*        T  23 -17.717  -1.808  -4.163
  255   1H2*    T  23          1H2*        T  23 -16.482  -3.777  -4.725
  256   2H2*    T  23          2H2*        T  23 -16.747  -3.120  -6.341
  257    H1*    T  23           H1*        T  23 -14.633  -2.049  -6.407
  258    H3     T  23           H3         T  23 -11.608  -5.190  -7.274
  259   1H5M    T  23          1H5M        T  23 -13.309  -6.945  -2.983
  260   2H5M    T  23          2H5M        T  23 -13.187  -7.298  -3.282
  261   3H5M    T  23          3H5M        T  23 -13.647  -7.182  -3.221
  262    H6     T  23           H6         T  23 -14.746  -4.616  -3.735
  263   1H5*    C  24          1H5*        C  24 -15.663  -0.135  -8.028
  264   2H5*    C  24          2H5*        C  24 -17.052   0.554  -8.850
  265    H4*    C  24           H4*        C  24 -15.451   0.080 -10.488
  266    H3*    C  24           H3*        C  24 -17.937  -1.037 -10.770
  267    H1*    C  24           H1*        C  24 -14.621  -2.866 -11.502
  268   1H4     C  24          H42         C  24 -13.022  -8.175  -8.536
  269   2H4     C  24          H41         C  24 -14.184  -7.897  -7.264
  270    H5     C  24           H5         C  24 -15.657  -5.979  -7.218
  271    H6     C  24           H6         C  24 -16.292  -3.931  -8.362
  272    H3T    C  24           H3T        C  24 -16.348  -0.768 -12.597
  273   1H2*    C  24          1H2*        C  24 -17.386  -3.306 -10.321
  274   2H2*    C  24          2H2*        C  24 -16.879  -3.255 -12.015