*HEADER    DNA                                     26-APR-05   1X2O              
*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 1X2O    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 bicelles SDS, 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 )		6.047		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 C8 )
        ( resid 2 and name H8 )         1.716            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 )		4.582		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 )		4.908		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 )		1.141		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 )		5.528		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 )         10.361           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 C6 )
	( resid 8  and name H6 )	5.166		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 )         3.831           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 )	3.765		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 )	7.141		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 )	1.694		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 C8 )
        ( resid 13 and name H8 )         6.047           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 C8 )
        ( resid 14 and name H8 )         1.716            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 )         4.582            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 )         4.908           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 )         1.141           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 )         5.528           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 )         10.361            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 C6 )
        ( resid 20 and name H6 )         5.166           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 )         3.831            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 )        3.765          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 )        7.141           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 )        1.694           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 C1' )
       ( resid 1   and name H1' )    2.376		  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' ) 	2.398		  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' )     0.180        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' ) 	5.604      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' ) 	5.994        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' )    2.558            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' ) 	5.049        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' ) 	4.659       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' ) 	5.421      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' ) 	2.942        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' ) 	3.536       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' ) 	2.695      4.000  


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' )  	2.376	  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' ) 	2.398	  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' ) 	0.180        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' ) 	5.604       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' ) 	5.994        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' )  	2.558       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' ) 	5.049      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' ) 	4.659       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' ) 	5.421       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' ) 	2.942        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' ) 	3.536       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' ) 	2.695      4.000


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' ) 0.933       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' ) 0.933       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' ) 3.341       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' ) 3.341       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' ) -0.229       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' ) -0.229       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' ) 1.115       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' ) 1.115       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' ) 12.181       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' ) 12.181       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' ) -1.315       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' ) -1.315       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 )         6.556            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 )         1.390           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 )         8.896           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 )         4.135          2.500

assign  ( resid 25 and name OO )
        ( resid 25 and name Z )
        ( resid 25 and name X )
        ( resid 25 and name Y )
        ( resid 9 and name C2 )
        ( resid 9 and name H2 )         7.161           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 )        3.712           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 )         6.556            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 )         1.390            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 )         8.896            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 )         4.135           2.500

assign  ( resid 25 and name OO )
        ( resid 25 and name Z )
        ( resid 25 and name X )
        ( resid 25 and name Y )
        ( resid 21 and name C2 )
        ( resid 21 and name H2 )         7.161            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 )        3.712           2.500

  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          1H5*        G   1  -7.571 -12.595 -16.739
    2   2H5*    G   1          2H5*        G   1  -5.873 -12.255 -17.089
    3    H4*    G   1           H4*        G   1  -7.152 -10.273 -17.408
    4    H3*    G   1           H3*        G   1  -4.895 -10.245 -15.832
    5    H1*    G   1           H1*        G   1  -8.130  -8.381 -15.094
    6    H8     G   1           H8         G   1  -7.786 -11.357 -12.628
    7    H1     G   1           H1         G   1 -12.079  -6.857 -11.093
    8   1H2     G   1          2H2         G   1 -12.101  -5.274 -12.613
    9   2H2     G   1          1H2         G   1 -11.061  -5.316 -14.016
   10    H5T    G   1           H5T        G   1  -6.161 -12.569 -14.853
   11   1H2*    G   1          1H2*        G   1  -5.981 -10.059 -13.710
   12   2H2*    G   1          2H2*        G   1  -5.930  -8.348 -14.166
   13   1H5*    A   2          1H5*        A   2  -7.535  -6.610 -16.262
   14   2H5*    A   2          2H5*        A   2  -6.503  -5.529 -17.210
   15    H4*    A   2           H4*        A   2  -7.922  -4.060 -16.193
   16    H3*    A   2           H3*        A   2  -5.324  -3.837 -15.300
   17    H1*    A   2           H1*        A   2  -8.455  -3.548 -13.137
   18    H8     A   2           H8         A   2  -6.651  -6.896 -12.302
   19   1H6     A   2          H62         A   2 -10.299  -6.965  -7.306
   20   2H6     A   2          H61         A   2  -9.051  -7.820  -8.183
   21    H2     A   2           H2         A   2 -11.207  -3.249  -9.637
   22   1H2*    A   2          1H2*        A   2  -5.651  -4.779 -13.124
   23   2H2*    A   2          2H2*        A   2  -6.128  -3.103 -12.792
   24   1H5*    C   3          1H5*        C   3  -8.759  -0.945 -13.859
   25   2H5*    C   3          2H5*        C   3  -8.053   0.619 -14.264
   26    H4*    C   3           H4*        C   3  -9.597   0.981 -12.538
   27    H3*    C   3           H3*        C   3  -7.014   1.829 -12.176
   28    H1*    C   3           H1*        C   3  -9.141   0.129  -9.452
   29   1H4     C   3          H42         C   3  -7.295  -5.248  -6.701
   30   2H4     C   3          H41         C   3  -6.117  -5.569  -7.950
   31    H5     C   3           H5         C   3  -5.763  -4.092  -9.834
   32    H6     C   3           H6         C   3  -6.464  -2.012 -10.895
   33   1H2*    C   3          1H2*        C   3  -6.313   0.183 -10.594
   34   2H2*    C   3          2H2*        C   3  -7.095   1.319  -9.482
   35   1H5*    T   4          1H5*        T   4 -10.180   2.229  -8.918
   36   2H5*    T   4          2H5*        T   4 -10.367   3.989  -8.852
   37    H4*    T   4           H4*        T   4 -11.114   3.334  -6.791
   38    H3*    T   4           H3*        T   4  -8.802   4.818  -6.697
   39   1H2*    T   4          1H2*        T   4  -7.288   3.062  -6.118
   40   2H2*    T   4          2H2*        T   4  -7.883   3.467  -4.497
   41    H1*    T   4           H1*        T   4  -9.528   1.749  -4.503
   42    H3     T   4           H3         T   4  -7.353  -2.041  -3.678
   43   1H5M    T   4          1H5M        T   4  -4.968  -0.841  -7.776
   44   2H5M    T   4          2H5M        T   4  -5.067  -0.992  -7.818
   45   3H5M    T   4          3H5M        T   4  -5.105  -0.831  -7.900
   46    H6     T   4           H6         T   4  -7.050   1.153  -7.201
   47   1H5*    G   5          1H5*        G   5 -10.509   3.035  -2.957
   48   2H5*    G   5          2H5*        G   5 -11.238   4.480  -2.239
   49    H4*    G   5           H4*        G   5 -11.042   3.210  -0.390
   50    H3*    G   5           H3*        G   5  -9.171   5.227  -0.350
   51    H1*    G   5           H1*        G   5  -8.536   1.619   0.765
   52    H8     G   5           H8         G   5  -6.654   2.352  -2.545
   53    H1     G   5           H1         G   5  -5.072  -3.056   0.500
   54   1H2     G   5          2H2         G   5  -6.257  -3.273   2.335
   55   2H2     G   5          1H2         G   5  -7.451  -2.094   2.819
   56   1H2*    G   5          1H2*        G   5  -7.236   3.894  -0.790
   57   2H2*    G   5          2H2*        G   5  -7.345   3.661   0.963
   58   1H5*    T   6          1H5*        T   6  -9.456   2.011   2.865
   59   2H5*    T   6          2H5*        T   6  -9.959   2.966   4.265
   60    H4*    T   6           H4*        T   6  -9.025   1.089   5.205
   61    H3*    T   6           H3*        T   6  -7.699   3.424   5.776
   62   1H2*    T   6          1H2*        T   6  -5.774   3.070   4.407
   63   2H2*    T   6          2H2*        T   6  -5.263   2.171   5.846
   64    H1*    T   6           H1*        T   6  -5.985   0.085   4.984
   65    H3     T   6           H3         T   6  -2.884  -1.189   2.072
   66   1H5M    T   6          1H5M        T   6  -3.565   3.137   0.023
   67   2H5M    T   6          2H5M        T   6  -4.294   2.387  -0.723
   68   3H5M    T   6          3H5M        T   6  -4.845   3.237   0.068
   69    H6     T   6           H6         T   6  -5.788   2.585   2.250
   70   1H5*    A   7          1H5*        A   7  -6.109  -0.557   7.096
   71   2H5*    A   7          2H5*        A   7  -6.507  -0.500   8.821
   72    H4*    A   7           H4*        A   7  -4.877  -2.071   8.826
   73    H3*    A   7           H3*        A   7  -4.009   0.279   9.978
   74    H1*    A   7           H1*        A   7  -1.929  -1.981   7.680
   75    H8     A   7           H8         A   7  -2.822   1.322   5.842
   76   1H6     A   7          H62         A   7   1.497  -0.398   1.767
   77   2H6     A   7          H61         A   7   0.316   0.822   2.174
   78    H2     A   7           H2         A   7   1.268  -3.528   4.963
   79   1H2*    A   7          1H2*        A   7  -2.518   0.969   8.243
   80   2H2*    A   7          2H2*        A   7  -1.440  -0.138   9.115
   81   1H5*    C   8          1H5*        C   8  -1.212  -3.276   9.431
   82   2H5*    C   8          2H5*        C   8  -0.805  -3.724  11.091
   83    H4*    C   8           H4*        C   8   0.983  -4.474   9.818
   84    H3*    C   8           H3*        C   8   1.579  -2.567  11.732
   85    H1*    C   8           H1*        C   8   3.099  -2.798   8.228
   86   1H4     C   8          H42         C   8   2.823   1.943   4.057
   87   2H4     C   8          H41         C   8   1.580   2.769   4.967
   88    H5     C   8           H5         C   8   0.674   1.907   7.039
   89    H6     C   8           H6         C   8   0.787   0.091   8.661
   90   1H2*    C   8          1H2*        C   8   2.064  -0.756  10.249
   91   2H2*    C   8          2H2*        C   8   3.634  -1.578  10.198
   92   1H5*    A   9          1H5*        A   9   4.640  -4.136   8.902
   93   2H5*    A   9          2H5*        A   9   5.547  -5.221   9.964
   94    H4*    A   9           H4*        A   9   7.077  -4.892   8.332
   95    H3*    A   9           H3*        A   9   7.812  -3.575  10.645
   96    H1*    A   9           H1*        A   9   8.235  -2.256   7.079
   97    H8     A   9           H8         A   9   5.471  -0.200   8.889
   98   1H6     A   9          H62         A   9   6.087   3.739   4.160
   99   2H6     A   9          H61         A   9   5.234   3.410   5.650
  100    H2     A   9           H2         A   9   8.961   0.358   3.537
  101   1H2*    A   9          1H2*        A   9   7.419  -1.340   9.884
  102   2H2*    A   9          2H2*        A   9   9.049  -1.581   9.223
  103   1H5*    G  10          1H5*        G  10  10.140  -3.257   6.838
  104   2H5*    G  10          2H5*        G  10  11.534  -4.281   7.223
  105    H4*    G  10           H4*        G  10  12.394  -3.052   5.534
  106    H3*    G  10           H3*        G  10  13.511  -2.332   7.937
  107    H1*    G  10           H1*        G  10  12.535   0.105   5.156
  108    H8     G  10           H8         G  10  10.069   0.464   8.131
  109    H1     G  10           H1         G  10   9.918   5.105   3.714
  110   1H2     G  10          2H2         G  10  11.384   4.698   2.130
  111   2H2     G  10          1H2         G  10  12.406   3.280   2.148
  112   1H2*    G  10          1H2*        G  10  12.407  -0.224   8.193
  113   2H2*    G  10          2H2*        G  10  13.775   0.284   7.187
  114   1H5*    T  11          1H5*        T  11  14.413  -0.145   4.086
  115   2H5*    T  11          2H5*        T  11  16.102  -0.596   3.799
  116    H4*    T  11           H4*        T  11  15.885   1.342   2.601
  117    H3*    T  11           H3*        T  11  17.634   1.528   4.699
  118   1H2*    T  11          1H2*        T  11  16.270   2.841   6.159
  119   2H2*    T  11          2H2*        T  11  16.997   4.134   5.197
  120    H1*    T  11           H1*        T  11  15.149   4.271   3.718
  121    H3     T  11           H3         T  11  11.965   6.515   5.860
  122   1H5M    T  11          1H5M        T  11  12.326   2.943   9.102
  123   2H5M    T  11          2H5M        T  11  12.252   2.736   8.939
  124   3H5M    T  11          3H5M        T  11  12.508   2.752   9.033
  125    H6     T  11           H6         T  11  14.215   2.418   6.791
  126   1H5*    C  12          1H5*        C  12  16.616   5.133   2.036
  127   2H5*    C  12          2H5*        C  12  18.184   5.497   1.310
  128    H4*    C  12           H4*        C  12  17.016   7.489   1.201
  129    H3*    C  12           H3*        C  12  19.318   7.539   2.723
  130    H1*    C  12           H1*        C  12  16.029   9.316   3.597
  131   1H4     C  12          H42         C  12  12.895   8.270   8.966
  132   2H4     C  12          H41         C  12  13.735   6.766   9.256
  133    H5     C  12           H5         C  12  15.439   5.904   7.771
  134    H6     C  12           H6         C  12  16.671   6.304   5.712
  135    H3T    C  12           H3T        C  12  18.409   9.476   1.768
  136   1H2*    C  12          1H2*        C  12  18.316   7.746   4.875
  137   2H2*    C  12          2H2*        C  12  18.257   9.451   4.388
  138   1H5*    G  13          1H5*        G  13   8.849  18.144   9.928
  139   2H5*    G  13          2H5*        G  13   7.364  18.671   9.130
  140    H4*    G  13           H4*        G  13   9.021  18.223   7.486
  141    H3*    G  13           H3*        G  13   6.515  17.106   7.285
  142    H1*    G  13           H1*        G  13   9.780  15.340   6.455
  143    H8     G  13           H8         G  13   8.361  13.888   9.759
  144    H1     G  13           H1         G  13  12.917  10.454   6.855
  145   1H2     G  13          2H2         G  13  13.566  11.456   5.013
  146   2H2     G  13          1H2         G  13  12.883  12.974   4.488
  147    H5T    G  13           H5T        G  13   7.399  16.462  10.201
  148   1H2*    G  13          1H2*        G  13   7.109  14.860   7.856
  149   2H2*    G  13          2H2*        G  13   7.471  14.830   6.126
  150   1H5*    A  14          1H5*        A  14   9.794  16.026   4.405
  151   2H5*    A  14          2H5*        A  14   9.244  16.830   2.928
  152    H4*    A  14           H4*        A  14  10.606  15.216   2.087
  153    H3*    A  14           H3*        A  14   7.954  14.758   1.493
  154    H1*    A  14           H1*        A  14  10.519  12.095   2.423
  155    H8     A  14           H8         A  14   8.023  12.516   5.378
  156   1H6     A  14          H62         A  14  10.387   7.173   7.401
  157   2H6     A  14          H61         A  14   9.238   8.447   7.730
  158    H2     A  14           H2         A  14  12.424   8.226   3.556
  159   1H2*    A  14          1H2*        A  14   7.614  12.897   2.958
  160   2H2*    A  14          2H2*        A  14   8.287  12.045   1.557
  161   1H5*    C  15          1H5*        C  15  11.436  12.031  -0.145
  162   2H5*    C  15          2H5*        C  15  11.107  12.114  -1.878
  163    H4*    C  15           H4*        C  15  12.269  10.114  -1.477
  164    H3*    C  15           H3*        C  15   9.864   9.985  -2.783
  165    H1*    C  15           H1*        C  15  10.993   7.496  -0.079
  166   1H4     C  15          H42         C  15   7.688   6.631   5.226
  167   2H4     C  15          H41         C  15   6.781   8.105   4.987
  168    H5     C  15           H5         C  15   7.115   9.562   3.086
  169    H6     C  15           H6         C  15   8.380   9.896   1.033
  170   1H2*    C  15          1H2*        C  15   8.549   9.061  -1.017
  171   2H2*    C  15          2H2*        C  15   9.234   7.563  -1.666
  172   1H5*    T  16          1H5*        T  16  12.250   6.236  -1.726
  173   2H5*    T  16          2H5*        T  16  12.707   5.673  -3.337
  174    H4*    T  16           H4*        T  16  12.864   3.765  -2.085
  175    H3*    T  16           H3*        T  16  10.879   3.676  -3.984
  176   1H2*    T  16          1H2*        T  16   8.997   3.853  -2.521
  177   2H2*    T  16          2H2*        T  16   9.279   2.104  -2.409
  178    H1*    T  16           H1*        T  16  10.564   2.285  -0.417
  179    H3     T  16           H3         T  16   7.644   2.879   2.884
  180   1H5M    T  16          1H5M        T  16   6.497   6.966   0.748
  181   2H5M    T  16          2H5M        T  16   6.269   6.697   0.129
  182   3H5M    T  16          3H5M        T  16   6.876   7.069   0.155
  183    H6     T  16           H6         T  16   8.680   5.427  -1.008
  184   1H5*    G  17          1H5*        G  17  11.446   0.258  -1.103
  185   2H5*    G  17          2H5*        G  17  12.202  -0.913  -2.183
  186    H4*    G  17           H4*        G  17  11.421  -2.308  -0.591
  187    H3*    G  17           H3*        G  17   9.956  -2.559  -2.903
  188    H1*    G  17           H1*        G  17   8.485  -2.578   0.634
  189    H8     G  17           H8         G  17   7.519   0.695  -1.209
  190    H1     G  17           H1         G  17   4.418  -0.519   4.266
  191   1H2     G  17          2H2         G  17   5.122  -2.407   5.140
  192   2H2     G  17          1H2         G  17   6.365  -3.378   4.386
  193   1H2*    G  17          1H2*        G  17   7.963  -1.471  -2.156
  194   2H2*    G  17          2H2*        G  17   7.650  -3.096  -1.524
  195   1H5*    T  18          1H5*        T  18   9.009  -4.868   0.933
  196   2H5*    T  18          2H5*        T  18   9.321  -6.532   0.423
  197    H4*    T  18           H4*        T  18   7.905  -6.756   2.223
  198    H3*    T  18           H3*        T  18   6.911  -7.694  -0.154
  199   1H2*    T  18          1H2*        T  18   5.310  -5.968  -0.559
  200   2H2*    T  18          2H2*        T  18   4.340  -7.008   0.496
  201    H1*    T  18           H1*        T  18   4.860  -5.765   2.446
  202    H3     T  18           H3         T  18   2.309  -2.137   2.321
  203   1H5M    T  18          1H5M        T  18   4.711  -1.327  -1.851
  204   2H5M    T  18          2H5M        T  18   4.918  -1.355  -1.800
  205   3H5M    T  18          3H5M        T  18   4.812  -1.180  -1.730
  206    H6     T  18           H6         T  18   5.705  -3.798  -0.580
  207   1H5*    A  19          1H5*        A  19   4.397  -7.598   3.558
  208   2H5*    A  19          2H5*        A  19   4.387  -9.315   3.986
  209    H4*    A  19           H4*        A  19   2.550  -8.602   5.101
  210    H3*    A  19           H3*        A  19   1.870 -10.181   2.944
  211    H1*    A  19           H1*        A  19   0.008  -7.031   4.083
  212    H8     A  19           H8         A  19   1.852  -6.334   0.735
  213   1H6     A  19          H62         A  19  -1.671  -1.263   0.462
  214   2H6     A  19          H61         A  19  -0.418  -2.182  -0.336
  215    H2     A  19           H2         A  19  -2.714  -3.487   4.211
  216   1H2*    A  19          1H2*        A  19   0.962  -8.463   1.552
  217   2H2*    A  19          2H2*        A  19  -0.466  -8.800   2.551
  218   1H5*    C  20          1H5*        C  20  -1.304  -8.207   5.560
  219   2H5*    C  20          2H5*        C  20  -2.135  -9.595   6.280
  220    H4*    C  20           H4*        C  20  -3.700  -7.886   6.314
  221    H3*    C  20           H3*        C  20  -4.376 -10.101   4.803
  222    H1*    C  20           H1*        C  20  -5.103  -6.457   3.905
  223   1H4     C  20          H42         C  20  -3.125  -3.785  -1.465
  224   2H4     C  20          H41         C  20  -1.989  -5.076  -1.776
  225    H5     C  20           H5         C  20  -1.717  -6.971  -0.298
  226    H6     C  20           H6         C  20  -2.489  -8.017   1.762
  227   1H2*    C  20          1H2*        C  20  -4.204  -9.087   2.645
  228   2H2*    C  20          2H2*        C  20  -5.842  -8.555   3.067
  229   1H5*    A  21          1H5*        A  21  -6.930  -6.472   4.949
  230   2H5*    A  21          2H5*        A  21  -8.212  -7.015   6.046
  231    H4*    A  21           H4*        A  21  -9.279  -5.308   5.028
  232    H3*    A  21           H3*        A  21 -10.272  -7.723   4.132
  233    H1*    A  21           H1*        A  21  -9.677  -4.610   1.998
  234    H8     A  21           H8         A  21  -7.065  -7.331   1.040
  235   1H6     A  21          H62         A  21  -5.974  -3.751  -3.883
  236   2H6     A  21          H61         A  21  -5.531  -5.226  -3.057
  237    H2     A  21           H2         A  21  -9.171  -1.799  -1.426
  238   1H2*    A  21          1H2*        A  21  -9.346  -7.652   1.927
  239   2H2*    A  21          2H2*        A  21 -10.810  -6.687   1.653
  240   1H5*    G  22          1H5*        G  22 -11.652  -3.764   2.512
  241   2H5*    G  22          2H5*        G  22 -13.255  -3.657   3.259
  242    H4*    G  22           H4*        G  22 -13.492  -2.202   1.538
  243    H3*    G  22           H3*        G  22 -14.985  -4.471   1.143
  244    H1*    G  22           H1*        G  22 -13.027  -2.641  -1.583
  245    H8     G  22           H8         G  22 -11.252  -5.988  -0.731
  246    H1     G  22           H1         G  22  -9.356  -3.026  -6.089
  247   1H2     G  22          2H2         G  22 -10.487  -1.164  -6.373
  248   2H2     G  22          1H2         G  22 -11.712  -0.636  -5.244
  249   1H2*    G  22          1H2*        G  22 -13.627  -5.462  -0.562
  250   2H2*    G  22          2H2*        G  22 -14.638  -4.405  -1.566
  251   1H5*    T  23          1H5*        T  23 -14.636  -1.210  -1.985
  252   2H5*    T  23          2H5*        T  23 -16.275  -0.540  -1.997
  253    H4*    T  23           H4*        T  23 -15.458   0.053  -4.054
  254    H3*    T  23           H3*        T  23 -17.582  -1.667  -4.148
  255   1H2*    T  23          1H2*        T  23 -16.381  -3.646  -4.755
  256   2H2*    T  23          2H2*        T  23 -16.647  -2.958  -6.361
  257    H1*    T  23           H1*        T  23 -14.515  -1.916  -6.426
  258    H3     T  23           H3         T  23 -11.559  -5.099  -7.370
  259   1H5M    T  23          1H5M        T  23 -13.161  -6.927  -3.124
  260   2H5M    T  23          2H5M        T  23 -13.201  -7.187  -3.351
  261   3H5M    T  23          3H5M        T  23 -13.480  -7.030  -3.217
  262    H6     T  23           H6         T  23 -14.628  -4.504  -3.772
  263   1H5*    C  24          1H5*        C  24 -15.444  -0.160  -7.987
  264   2H5*    C  24          2H5*        C  24 -16.771   0.637  -8.827
  265    H4*    C  24           H4*        C  24 -15.246   0.054 -10.477
  266    H3*    C  24           H3*        C  24 -17.781  -1.003 -10.706
  267    H1*    C  24           H1*        C  24 -14.518  -2.882 -11.473
  268   1H4     C  24          H42         C  24 -12.922  -8.241  -8.563
  269   2H4     C  24          H41         C  24 -14.053  -7.963  -7.260
  270    H5     C  24           H5         C  24 -15.497  -6.024  -7.165
  271    H6     C  24           H6         C  24 -16.141  -3.963  -8.290
  272    H3T    C  24           H3T        C  24 -16.467  -0.571 -12.492
  273   1H2*    C  24          1H2*        C  24 -17.272  -3.275 -10.219
  274   2H2*    C  24          2H2*        C  24 -16.807  -3.262 -11.929