*HEADER    DNA                                     29-AUG-02   1MKL              
*TITLE     NMR REFINED STRUCTURE OF THE 8,9-DIHYDRO-8-(N7-GUANYL)-9-             
*TITLE    2 HYDROXY-AFLATOXIN B1 ADDUCT IN A 5'-CPAFBG-3' SEQUENCE               
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(*AP*CP*AP*TP*CP*(X)P*AP*TP*CP*T)-3';                  
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 MOL_ID: 2;                                                           
*COMPND   6 MOLECULE: 5'-D(*AP*GP*AP*TP*CP*GP*AP*TP*GP*T)-3';                    
*COMPND   7 CHAIN: B;                                                            
*COMPND   8 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 MOL_ID: 2;                                                           
*SOURCE   4 SYNTHETIC: YES                                                       
*KEYWDS    STRUCTURE OF THE 8,9-DIHYDRO-8-(N7-GUANYL)-9-HYDROXY-                 
*KEYWDS   2 AFLATOXIN B1 ADDUCT IN A 5'-CPAFBG-3' SEQUENCE CONTEXT               
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    I.GIRI, M.D.JENKINS, N.C.SCHNETZ-BOUTAUD, M.P.STONE                   
*REVDAT   1   16-OCT-02 1MKL    0                                                

Table S1. Best Distance restraints
Assign Base Proton Assign Base Proton  LB         UB
1 DA5 Q5' 1 DA5 H8 3.85 4.71
1 DA5 Q5' 1 DA5 H4' 2.21 2.71
1 DA5 H2' 1 DA5 H8 1.98 2.42
1 DA5 H2' 1 DA5 H1' 2.53 3.09
1 DA5 H2 1 DA5 H1' 4.38 5.36
2 DC H6 1 DA5 H8 4.31 5.27
2 DC H6 1 DA5 H2' 3.48 4.26
2 DC H5 1 DA5 H8 3.56 4.36
2 DC H5 1 DA5 H2' 3.15 3.85
2 DC H1' 1 DA5 H2 4.46 5.46
2 DC H2'' 2 DC H6 2.78 3.4
2 DC H2' 2 DC H6 1.97 2.41
2 DC H2' 2 DC H1' 2.91 3.55
3 DA H8 2 DC H6 4.54 5.56
3 DA H8 2 DC H2' 3.78 4.62
3 DA H8 3 DA H1' 3.4 4.16
3 DA H4' 3 DA H8 4.37 5.35
3 DA H3' 3 DA H1' 3.59 4.39
3 DA H2' 3 DA H8 1.97 2.41
3 DA H2 3 DA H1' 4.29 5.25
4 DT Q5' 3 DA H1' 3.23 3.95
4 DT M 3 DA H8 2.96 3.62
4 DT H6 3 DA H2' 3.14 3.84
4 DT H4' 4 DT H6 4.67 5.71
4 DT H3' 4 DT H6 3.88 4.74
4 DT H2'' 4 DT H6 2.84 3.48
4 DT H1' 4 DT H6 3.08 3.76
5 DC H6 4 DT H2'' 1.99 2.43
5 DC H6 4 DT H2' 3.63 4.43
5 DC H5 4 DT M 4.09 4.99
5 DC H5 4 DT H6 3.19 3.89
5 DC H5 4 DT H2'' 2.32 2.84
5 DC Q5' 5 DC H6 3.85 4.71
5 DC H6 5 DC H4' 3.95 4.83
5 DC H6 5 DC H1' 2.91 3.55
5 DC H3' 5 DC H1' 3.45 4.21
6 GAF H9A 5 DC H6 3.89 4.63
6 GAF H6A 5 DC H6 2.76 3.18
6 GAF H6A 5 DC H5 2.34 2.86
6 GAF H9A 5 DC H5 2.37 2.81
6 GAF HM 6 GAF H5B 2.38 2.92
6 GAF H9A 6 GAF H9 2.28 2.78
6 GAF H9A 6 GAF H8A 2.94 4.26
6 GAF H9A 6 GAF H8 4.24 5.18
6 GAF H9 6 GAF H8A 2.39 2.91
6 GAF H6A 6 GAF H8A 3.39 4.15
6 GAF H5B 6 GAF H8 2.83 3.47
6 GAF H5B 6 GAF H6A 4.23 5.17
6 GAF H3B 6 GAF HM 3.04 3.72
6 GAF H2B 6 GAF H3A 2.35 2.87
6 GAF H2A 6 GAF H3B 2.86 3.5
6 GAF H2' 6 GAF H8 2.03 2.49
7 DA H8 6 GAF H1' 2.68 3.2
7 DA Q5' 7 DA H8 3.1 3.78
7 DA H4' 7 DA H8 4.13 5.05
7 DA H2' 7 DA H8 2.03 2.49
7 DA H1' 7 DA H2'' 1.93 2.35
7 DA H1' 7 DA H2 4.21 5.15
8 DT M 7 DA H8 3.18 3.88
8 DT M 7 DA H3' 4.54 5.54
8 DT H6 7 DA H2' 3.14 3.84
8 DT H6 8 DT H1' 3.17 3.87
8 DT Q5' 8 DT H6 3.13 3.83
8 DT H2'' 8 DT H1' 1.84 2.26
8 DT H2' 8 DT H1' 2.77 3.39
9 DC H5 8 DT H6 3.24 3.96
9 DC H5 8 DT H2' 2.8 3.42
9 DC Q5' 9 DC H6 3.81 4.65
9 DC H1' 9 DC H6 3.03 3.71
9 DC H1' 9 DC H2'' 1.93 2.35
9 DC H1' 10 DT3 M 3.86 4.72
10 DT3 Q5' 10 DT3 H6 3.85 4.71
10 DT3 H6 10 DT3 H4' 4.19 5.11
10 DT3 H1' 10 DT3 H6 3 3.66
10 DT3 H1' 10 DT3 H2'' 1.93 2.37
11 DA5 Q5' 11 DA5 H8 4.21 5.15
11 DA5 Q5' 11 DA5 H4' 2.27 2.77
11 DA5 H3' 11 DA5 H8 4.33 5.29
11 DA5 H2' 11 DA5 H8 2.1 2.56
11 DA5 H1' 11 DA5 H2'' 1.82 2.22
12 DG Q5' 12 DG H2' 3.34 4.08
12 DG H8 12 DG H1' 3.37 4.13
12 DG H4' 12 DG H8 4.46 5.44
12 DG H2'' 12 DG H1' 1.85 2.27
12 DG H2' 12 DG H8 2.04 2.5
13 DA H8 12 DG H2'' 2.19 2.67
13 DA H8 12 DG H1' 2.58 3.16
13 DA H8 13 DA H1' 3.3 4.04
13 DA H4' 13 DA H8 4.35 5.31
13 DA H2' 13 DA H8 1.87 2.29
13 DA H2 13 DA H1' 3.89 4.75
13 DA H2 14 DT H3 3.89 4.75
14 DT M 14 DT H6 2.74 3.34
14 DT H6 14 DT H4' 4.06 4.96
14 DT H6 14 DT H1' 3.11 3.81
14 DT H3' 14 DT H1' 3.41 4.17
14 DT H2'' 14 DT H6 2.85 3.49
14 DT H2' 14 DT H1' 2.64 3.22
15 DC H6 14 DT H3 4.89 5.75
15 DC H1' 6 GAF H2A 3.77 4.61
15 DC H5 14 DT H6 3.45 4.21
15 DC H2'' 15 DC H1' 2.11 2.59
15 DC Q5' 15 DC H6 3.83 4.67
15 DC H6 15 DC H1' 3.21 3.93
15 DC H1' 15 DC H2' 2.95 3.61
16 DG Q5' 16 DG H8 3.94 4.82
16 DG Q5' 16 DG H3' 3.04 3.72
16 DG H8 16 DG H1' 3.38 4.12
16 DG H4' 16 DG H8 4.5 5.5
16 DG H4' 16 DG H3' 2.24 2.74
16 DG H3' 16 DG H1' 3.7 4.52
16 DG H2' 16 DG H8 1.9 2.32
17 DA H8 16 DG H1' 2.7 3.3
17 DA H1' 17 DA H8 3.21 3.93
17 DA H1' 17 DA H2 3.83 4.69
17 DA H1' 18 DT M 3.9 4.76
18 DT M 17 DA H8 3.19 3.89
18 DT M 17 DA H3' 4.31 5.27
18 DT H1' 17 DA H2 3.79 4.63
18 DT M 18 DT H6 2.81 3.43
18 DT H6 18 DT H1' 3.11 3.81
18 DT H3' 18 DT H6 3.76 4.6
18 DT H2' 18 DT H1' 2.79 3.41
19 DG Q5' 19 DG H1' 3.07 3.75
19 DG H8 18 DT H2' 3.6 4.4
19 DG H8 19 DG H1' 3.38 4.12
19 DG H4' 19 DG H8 4.55 5.57
19 DG H2'' 19 DG H1' 1.9 2.32
19 DG H2' 19 DG H8 1.86 2.28
20 DT3 M 19 DG H3' 4.85 5.93
20 DT3 Q5' 20 DT3 H6 3.66 4.48
20 DT3 M 20 DT3 H6 2.77 3.39
20 DT3 H4' 20 DT3 H6 4.46 5.46
20 DT3 H2'' 20 DT3 H1' 2.06 2.52
20 DT3 H1' 20 DT3 H6 3.15 3.85
20 DT3 H1' 20 DT3 H3' 3.28 4.02
Table S2. Medium Distance restraints
Assign Base Proton Assign Base Proton  LB         UB
1 DA5 H2'' 1 DA5 H1' 1.96 2.64
2 DC H2'' 2 DC H1' 1.99 2.69
3 DA H8 2 DC H1' 2.73 3.69
3 DA H2' 3 DA H1' 2.14 2.9
4 DT M 4 DT H6 2.53 3.43
4 DT Q5' 4 DT H6 3.82 5.16
4 DT H2' 4 DT H6 1.98 2.68
4 DT H1' 5 DC H6 2.69 3.63
5 DC H2' 5 DC H6 1.95 2.65
5 DC H1' 5 DC H2' 2.24 3.02
6 GAF HM 5 DC H1' 3.05 4.13
6 GAF H6A 5 DC H2' 2.92 3.96
6 GAF H5B 5 DC H2'' 2.36 3.18
6 GAF Q5' 6 GAF HM 3.91 5.29
6 GAF Q5' 6 GAF H8 3.38 4.58
6 GAF Q5' 6 GAF H5B 4.52 6.12
6 GAF HM 6 GAF H8 3.91 5.29
6 GAF H6A 6 GAF H9A 2 2.7
6 GAF H6A 6 GAF H9 3.03 4.09
6 GAF H6A 6 GAF H8 3.54 4.8
6 GAF H5B 6 GAF H9 4.66 6.3
6 GAF H2A 6 GAF H3A 2.45 3.31
6 GAF H2'' 6 GAF H1' 1.91 2.59
6 GAF H2'' 6 GAF H8 2.73 3.69
6 GAF H2' 6 GAF H1' 2.23 3.01
7 DA H8 6 GAF H8 4 5.4
7 DA H8 6 GAF H2' 2.91 3.93
7 DA H8 6 GAF H2'' 1.91 2.93
7 DA Q5' 7 DA H8 3.54 4.8
7 DA H1' 8 DT H6 2.71 3.67
8 DT H6 7 DA H2'' 2.18 2.96
8 DT H1' 7 DA H2 3.33 4.51
8 DT M 8 DT H6 2.45 3.31
8 DT H3' 8 DT H6 3.83 5.17
8 DT H2' 8 DT H6 1.9 2.56
9 DC Q5' 9 DC H2' 3.11 4.21
9 DC H4' 9 DC H6 3.46 4.68
9 DC H2' 9 DC H6 1.93 2.61
10 DT3 M 9 DC H5 3.25 4.41
10 DT3 H6 9 DC H2' 2.65 3.59
10 DT3 Q5' 10 DT3 H2' 2.98 4.04
10 DT3 M 10 DT3 H6 2.56 3.46
10 DT3 H2' 10 DT3 H6 1.89 2.57
12 DG H8 11 DA5 H2'' 2.17 2.93
12 DG Q5' 12 DG H8 4.04 5.46
12 DG H3' 12 DG H1' 2.9 3.92
12 DG H2' 12 DG H8 1.7 2.3
13 DA H4' 13 DA H3' 1.98 2.68
13 DA H3' 13 DA H1' 3 4.06
13 DA H2'' 13 DA H8 2.97 4.01
14 DT M 13 DA H8 3.14 4.24
14 DT H6 13 DA H2'' 2.07 2.81
14 DT H6 13 DA H1' 2.68 3.62
14 DT H1' 13 DA H2 4.14 4.98
14 DT Q5' 14 DT H6 3.77 5.09
14 DT H2'' 14 DT H1' 1.83 2.47
14 DT H2' 14 DT H6 1.95 2.63
15 DC H1' 6 GAF H2B 2.88 3.9
15 DC H6 14 DT H2' 2.75 3.71
15 DC H3' 15 DC H6 3.95 5.35
15 DC H2' 16 DG H8 2.87 3.87
16 DG H8 15 DC H2' 3.15 3.71
16 DG H8 15 DC H2'' 2.25 3.21
17 DA Q5' 17 DA H8 3.47 4.69
17 DA Q5' 17 DA H8 3.32 4.48
17 DA H2'' 17 DA H8 2.85 3.85
17 DA H2' 17 DA H8 1.67 2.27
17 DA H1' 17 DA H3' 3.01 4.07
18 DT H6 17 DA H2'' 2.12 2.86
18 DT H6 17 DA H2' 2.78 3.76
18 DT Q5' 18 DT H6 3.77 5.11
18 DT H4' 18 DT H3' 1.98 2.68
18 DT H2'' 18 DT H6 2.56 3.46
18 DT H2'' 18 DT H1' 1.92 2.6
18 DT H2' 18 DT H6 1.88 2.54
19 DG H8 18 DT H6 3.72 5.04
19 DG H1' 3 DA H2 3.85 5.15
19 DG H4' 19 DG H2'' 3.03 4.11
19 DG H3' 19 DG H1' 2.95 3.99
20 DT3 H6 19 DG H3' 4 5.42
20 DT3 H2' 20 DT3 H6 2.27 3.07
20 DT3 M 20 DT3 H1' 4.39 6.23
20 DT3 H2' 20 DT3 H3' 1.91 2.59
1 DA5 H3' 1 DA5 H4' 1.76 2.64
1 DA5 H2'' 1 DA5 H8 2.54 3.8
2 DC Q5' 1 DA5 H1' 3.34 5
2 DC H6 1 DA5 H2'' 2.3 3.44
2 DC H6 1 DA5 H1' 3.2 4.8
3 DA H8 2 DC H2'' 2.36 3.54
3 DA Q5' 3 DA H8 3.1 4.64
3 DA H2'' 3 DA H8 2.53 3.79
3 DA H2'' 3 DA H1' 1.48 2.26
4 DT H6 3 DA H2'' 2.3 3.44
4 DT Q5' 4 DT H3' 2.06 3.1
5 DC H2'' 5 DC H6 2.38 3.58
6 GAF H9A 5 DC H5 2.17 3.01
6 GAF H6A 5 DC H2'' 3.5 5.26
6 GAF H8A 6 GAF H8 3.28 4.92
6 GAF H8 6 GAF H1' 2.47 3.71
6 GAF H4' 6 GAF H8 3.48 5.22
6 GAF H4' 6 GAF H5B 2.8 4.2
6 GAF H3' 6 GAF H8 4.03 6.05
7 DA H1' 7 DA H8 2.52 3.78
7 DA H1' 7 DA H3' 2.74 4.12
7 DA H1' 8 DT M 3.69 5.55
8 DT Q5' 8 DT H6 4.13 6.19
8 DT H2'' 8 DT H6 2.24 3.36
9 DC H6 8 DT H2'' 2.07 3.11
9 DC H6 8 DT H2' 2.45 3.67
9 DC H6 8 DT H1' 2.49 3.73
9 DC H3' 9 DC H6 3.88 5.82
9 DC H2' 9 DC H5 3.04 4.56
9 DC H1' 13 DA H2 3.1 4.66
10 DT3 H2' 10 DT3 H6 2.14 3.2
10 DT3 H1' 10 DT3 H2' 1.97 2.95
11 DA5 H2'' 11 DA5 H8 2.57 3.85
12 DG H4' 12 DG H2'' 2.72 4.08
12 DG H3' 12 DG H8 2.94 4.4
12 DG H4' 12 DG H3' 1.87 2.93
13 DA Q5' 12 DG H1' 3.41 5.11
13 DA Q5' 13 DA H8 3.06 4.6
13 DA H3' 13 DA H8 2.96 4.44
14 DT Q5' 13 DA H2'' 2.47 3.71
14 DT H6 13 DA H2' 2.4 3.6
14 DT H3' 14 DT H6 3.54 5.22
15 DC H1' 7 DA H2 2.85 4.97
15 DC H3' 15 DC H4' 2.51 3.77
15 DC Q5' 14 DT H2'' 2.52 3.78
16 DG H4' 16 DG H1' 2.46 3.7
16 DG H3' 16 DG H8 2.93 4.39
16 DG H2'' 16 DG H8 2.53 3.81
16 DG H2'' 16 DG H1' 1.93 2.89
17 DA H4' 17 DA H8 3.43 5.15
17 DA H4' 17 DA H2' 2.5 3.74
17 DA H1' 18 DT H6 2.62 3.92
18 DT M 17 DA H2' 2.63 3.95
18 DT H6 17 DA H8 3.34 5
18 DT H4' 18 DT H6 3.22 4.82
19 DG H8 18 DT H2'' 2.22 3.34
19 DG H8 18 DT H1' 2.63 3.95
19 DG Q5' 19 DG H8 3.22 4.84
19 DG H4' 19 DG H1' 2.37 3.55
19 DG Q5' 19 DG H3' 2 3
19 DG H2'' 19 DG H8 2.52 3.78
20 DT3 M 19 DG H8 3.26 4.88
20 DT3 H6 19 DG H8 3.38 5.06
20 DT3 H4' 20 DT3 H3' 2.63 3.95
Table S3. Poor distance restraints
Assign Base Proton Assign Base Proton  LB         UB
1 DA5 H8 1 DA5 H1' 2.29 3.59
2 DC H4' 2 DC H1' 2.27 3.55
2 DC H2' 2 DC H5 2.78 4.36
3 DA H3' 3 DA H8 2.74 4.28
4 DT M 3 DA H3' 3.26 5.1
4 DT M 3 DA H2'' 2.75 4.31
4 DT H6 3 DA H1' 2.64 4.12
5 DC H3' 5 DC H6 2.54 3.96
6 GAF H5B 5 DC H1' 2.28 3.58
9 DC H6 8 DT H6 3.16 4.94
9 DC H5 8 DT M 2.94 4.6
9 DC H1' 9 DC H2' 1.81 2.83
9 DC H1' 10 DT3 H6 2.93 4.57
10 DT3 H6 9 DC H2'' 2.31 3.61
10 DT3 H3' 10 DT3 H6 2.22 3.48
11 DA5 H8 12 DG H8 3.79 5.09
14 DT M 14 DT H1' 4.77 6.95
15 DC H6 14 DT H2'' 2.23 3.49
15 DC H6 14 DT H1' 2.76 4.32
15 DC H2'' 15 DC H6 2.3 3.82
17 DA H8 16 DG H8 3.06 4.78
17 DA H8 16 DG H2'' 2.46 3.86
17 DA H4' 17 DA H3' 1.66 3.3
18 DT M 17 DA H2'' 2.75 4.29
20 DT3 H6 19 DG H2'' 2.25 3.51
20 DT3 H5' 20 DT3 H3' 2.28 3.56
20 DT3 H3' 20 DT3 H6 2.83 4.43
1 DA5 H8 1 DA5 H4' 2.76 4.32
2 DC H6 2 DC H1' 2.44 3.58
3 DA H5' 3 DA H8 3.57 5.59
3 DA H4' 3 DA H1' 2.35 3.67
4 DT H6 3 DA H8 3.03 4.75
4 DT H1' 5 DC H4' 2.71 4.25
5 DC H6 4 DT H6 2.99 4.67
6 GAF H5B 5 DC H2' 2.07 3.25
6 GAF HM 6 GAF H1' 2.7 4.22
6 GAF H4' 6 GAF HM 3.55 5.55
6 GAF H4' 6 GAF H1' 2.17 3.39
6 GAF H3A 6 GAF HM 3.96 6.2
7 DA H2'' 7 DA H8 2.21 3.47
7 DA H1' 7 DA H2' 2.25 3.19
8 DT M 7 DA H2'' 2.88 4.5
8 DT H6 7 DA H8 3.07 4.79
8 DT H4' 8 DT H6 4.55 7.11
10 DT3 M 9 DC H6 3.54 5.54
10 DT3 H2'' 10 DT3 H6 1.64 3.7
11 DA5 H8 11 DA5 H4' 4.32 5.76
11 DA5 H1' 11 DA5 H3' 1.96 3.84
11 DA5 H1' 11 DA5 H2' 2.51 3.37
11 DA5 H1' 11 DA5 H8 2.29 3.59
11 DA5 H1' 12 DG H8 2.97 4.01
12 DG H4' 12 DG H1' 2.2 3.44
13 DA H4' 13 DA H1' 2.18 3.42
14 DT H6 13 DA H8 3.08 5.22
15 DC H6 14 DT H6 3.04 4.76
17 DA H5' 17 DA H3' 1.46 3.32
17 DA H4' 17 DA H2'' 2.22 3.48
17 DA H3' 17 DA H8 2.38 3.72
19 DG H3' 19 DG H8 2.68 4.2
20 DT3 H6 19 DG H2' 2.11 3.31
20 DT3 H6 19 DG H1' 2.67 3.77



Table S4. Base pair Distance restraints (theoretical distances)
Assign Base Proton Assign Base Proton  LB         UB
1 ADE N6 20 THY O4 2.85 3.05
1 ADE N1 20 THY N3 2.72 2.92
1 ADE N1 20 THY O4 3.53 3.73
2 CYT N4 19 GUA O6 2.81 3.01
2 CYT N3 19 GUA N1 2.85 3.05
2 CYT O2 19 GUA N2 2.76 2.96
2 CYT N3 19 GUA N2 3.55 3.75
2 CYT O2 19 GUA O6 5.32 5.52
3 ADE N6 18 THY O4 2.85 3.05
3 ADE N1 18 THY N3 2.72 2.92
3 ADE N1 18 THY O4 3.53 3.73
4 THY O4 17 ADE N6 2.85 3.05
4 THY N3 17 ADE N1 2.72 2.92
4 THY O4 17 ADE N1 3.53 3.73
5 CYT N4 16 GUA O6 2.81 3.16
5 CYT N3 16 GUA N1 2.85 3.2
5 CYT O2 16 GUA N2 2.76 3.11
5 CYT N3 16 GUA N2 3.55 3.9
5 CYT O2 16 GUA O6 5.32 5.67
6 GAF O6 15 CYT N4 2.81 3.16
6 GAF N1 15 CYT N3 2.85 3.2
6 GAF N2 15 CYT O2 2.76 3.11
6 GAF N2 15 CYT N3 3.55 3.9
6 GAF O6 15 CYT O2 5.32 5.67
7 ADE N6 14 THY O4 2.85 3.2
7 ADE N1 14 THY N3 2.72 3.07
7 ADE N1 14 THY O4 3.53 3.88
8 THY O4 13 ADE N6 2.85 3.05
8 THY N3 13 ADE N1 2.72 2.92
8 THY O4 13 ADE N1 3.53 3.73
9 CYT N4 12 GUA O6 2.81 3.01
9 CYT N3 12 GUA N1 2.85 3.05
9 CYT O2 12 GUA N2 2.76 2.96
9 CYT N3 12 GUA N2 3.55 3.75
9 CYT O2 12 GUA O6 5.32 5.52
10 THY O4 11 ADE N6 2.85 3.05
10 THY N3 11 ADE N1 2.72 2.92
10 THY O4 11 ADE N1 3.53 3.73
Table S5. Sugar pucker angle restraints from DQF-COSY
Assign Base  Angle  LB         UB
1 ADE PPA  70   210
2 CYT PPA  75   220
3 ADE PPA  70   230
4 THY PPA  85    210
5 CYT PPA  85    170
7 ADE PPA  90    170
8 THY PPA 100    190
9 CYT PPA 100    190
12 GUA PPA  85    210
13 ADE PPA  90    210
14 THY PPA  70    220
15      CYT     PPA     120      180
16 GUA PPA 100    230
17 ADE PPA  90    170
18 THY PPA 100    170
19 GUA PPA  90    180
20 THY PPA  90    170
Table S6. Sugar torsion angle empirical restraints 
Assign  Base  Angle            LB         UB
2 CYT ALPHA -95   -25
3 ADE ALPHA -95   -25
4 THY ALPHA -95   -25
5 CYT ALPHA -95   -25
6 GAF ALPHA -95   -25
7 ADE ALPHA -95   -25
8 THY ALPHA -95   -25
9 CYT ALPHA -95   -25
10 THY ALPHA -95   -25
12 GUA ALPHA -95   -25
13 ADE ALPHA -95   -25
14 THY ALPHA -95   -25
15 CYT ALPHA -95   -25
16 GUA ALPHA -95   -25
17 ADE ALPHA -95   -25
18 THY ALPHA -95   -25
19 GUA ALPHA -95   -25
20 THY ALPHA -95   -25
2 CYT BETA -220 -140
3 ADE BETA -220 -140
4 THY BETA -220 -140
5 CYT BETA -220 -140
6 GAF BETA -220 -140
7 ADE BETA -220 -140
8 THY BETA -220 -140
9 CYT BETA -220 -140
10 THY BETA -220 -140
12 GUA BETA -220 -140
13 ADE BETA -220 -140
14      THY BETA -220 -140
15 CYT BETA -220 -140
16 GUA BETA -220 -140
17 ADE BETA -220 -140
18 THY BETA -220 -140
19 GUA BETA -220 -140
20 THY BETA -220 -140
1 ADE GAMMA 20 100
2 CYT GAMMA 20 100
3 ADE GAMMA 20 100
4 THY GAMMA 20 100
5 CYT GAMMA 20 100
6 GAF GAMMA 20 100
7 ADE GAMMA 20 100
8 THY GAMMA 20 100
9 CYT GAMMA 20 100
10 THY GAMMA 20 100
11      ADE GAMMA 20 100
12 GUA GAMMA 20 100
13 ADE GAMMA 20 100
14 THY GAMMA 20 100
15 CYT GAMMA 20 100
16 GUA GAMMA 20 100
17 ADE GAMMA 20 100
18 THY GAMMA 20 100
19 GUA GAMMA 20 100
20 THY GAMMA 20 100
1 ADE ZETA -140 -80
2 CYT ZETA -140 -80
3 ADE ZETA -140 -80
4 THY ZETA -140 -80
5 CYT ZETA -140 -80
6 GAF ZETA -140 -80
7 ADE ZETA -140 -80
8 THY ZETA -140 -80
9 CYT ZETA -140 -80
11      ADE ZETA -140 -80
12 GUA ZETA -140 -80
13 ADE ZETA -140 -80
14 THY ZETA -140 -80
15 CYT ZETA -140 -80
16 GUA ZETA -140 -80
17 ADE ZETA -140 -80
18 THY ZETA -140 -80
2 CYT EPSLN  130   200
3 ADE EPSLN  130  200
4 THY EPSLN  130  200
5 CYT EPSLN  130  200
6 GAF EPSLN  120  250
7 ADE EPSLN  130  200
8 THY EPSLN  130  200
9 CYT EPSLN  130  200
12 GUA EPSLN  130  200
13 ADE EPSLN  130  200
14 THY EPSLN  140  225
15 CYT EPSLN  120  240
16 GUA EPSLN  120  230
17 ADE EPSLN  120  220
18 THY EPSLN  130  200
19 GUA EPSLN  130  200



  Entry H atom name         Submitted Coord H atom name
    1   1H5*    A   1          1H5*        A   1 128.232  79.146   7.520
    2   2H5*    A   1          2H5*        A   1 129.078  80.410   8.413
    3    H4*    A   1           H4*        A   1 129.120  80.943   6.052
    4    H3*    A   1           H3*        A   1 128.236  82.763   7.965
    5    H1*    A   1           H1*        A   1 126.686  82.359   4.483
    6    H8     A   1           H8         A   1 124.653  80.327   7.068
    7   1H6     A   1          1H6         A   1 119.867  81.007   3.070
    8   2H6     A   1          2H6         A   1 120.410  80.108   4.503
    9    H2     A   1           H2         A   1 123.235  83.222   1.480
   10    H5T    A   1           H5T        A   1 127.235  81.015   9.346
   11   1H2*    A   1          1H2*        A   1 125.947  82.491   7.441
   12   2H2*    A   1          2H2*        A   1 126.358  83.845   6.347
   13   1H5*    C   2          1H5*        C   2 128.486  84.666   3.528
   14   2H5*    C   2          2H5*        C   2 129.375  86.186   3.721
   15    H4*    C   2           H4*        C   2 127.569  86.508   2.106
   16    H3*    C   2           H3*        C   2 127.904  88.239   4.241
   17    H1*    C   2           H1*        C   2 124.718  87.176   2.852
   18   1H4     C   2          1H4         C   2 119.821  84.244   5.406
   19   2H4     C   2          2H4         C   2 120.648  83.898   6.927
   20    H5     C   2           H5         C   2 123.072  84.309   7.182
   21    H6     C   2           H6         C   2 124.982  85.447   6.151
   22   1H2*    C   2          1H2*        C   2 126.177  87.166   5.541
   23   2H2*    C   2          2H2*        C   2 125.281  88.529   4.802
   24   1H5*    A   3          1H5*        A   3 124.800  89.984   0.630
   25   2H5*    A   3          2H5*        A   3 125.605  91.554   0.490
   26    H4*    A   3           H4*        A   3 123.364  91.843  -0.175
   27    H3*    A   3           H3*        A   3 124.353  93.527   1.706
   28    H1*    A   3           H1*        A   3 120.878  91.908   2.197
   29    H8     A   3           H8         A   3 123.660  89.907   4.061
   30   1H6     A   3          1H6         A   3 120.564  86.958   6.556
   31   2H6     A   3          2H6         A   3 118.789  86.952   6.682
   32    H2     A   3           H2         A   3 117.224  89.845   3.837
   33   1H2*    A   3          1H2*        A   3 123.543  92.287   3.603
   34   2H2*    A   3          2H2*        A   3 122.208  93.459   3.383
   35   1H5*    T   4          1H5*        T   4 119.603  94.939   1.119
   36   2H5*    T   4          2H5*        T   4 119.821  96.696   1.150
   37    H4*    T   4           H4*        T   4 118.110  96.211   2.712
   38    H3*    T   4           H3*        T   4 120.492  97.440   3.651
   39   1H2*    T   4          1H2*        T   4 121.171  95.495   4.744
   40   2H2*    T   4          2H2*        T   4 120.262  96.299   6.074
   41    H1*    T   4           H1*        T   4 118.189  95.139   5.369
   42    H3     T   4           H3         T   4 117.910  90.911   7.124
   43   1H5M    T   4          1H5M        T   4 123.016  92.729   7.313
   44   2H5M    T   4          2H5M        T   4 122.880  91.044   6.769
   45   3H5M    T   4          3H5M        T   4 122.402  91.487   8.418
   46    H6     T   4           H6         T   4 121.559  93.828   5.934
   47   1H5*    C   5          1H5*        C   5 116.006  97.522   3.664
   48   2H5*    C   5          2H5*        C   5 114.863  98.849   3.934
   49    H4*    C   5           H4*        C   5 114.285  97.333   5.588
   50    H3*    C   5           H3*        C   5 116.117  99.437   6.731
   51    H1*    C   5           H1*        C   5 114.802  95.914   7.484
   52   1H4     C   5          1H4         C   5 120.363  93.156   9.916
   53   2H4     C   5          2H4         C   5 118.939  92.319  10.540
   54    H5     C   5           H5         C   5 120.104  95.158   8.443
   55    H6     C   5           H6         C   5 118.424  96.654   7.401
   56   1H2*    C   5          1H2*        C   5 116.585  98.154   8.473
   57   2H2*    C   5          2H2*        C   5 114.854  97.834   8.800
   58    H1*    X   6           H1*        X   6 114.182  99.387  14.161
   59   1H2*    X   6          1H2*        X   6 116.105 101.538  13.147
   60   2H2*    X   6          2H2*        X   6 115.131 101.547  14.638
   61    H3*    X   6           H3*        X   6 114.226 102.716  12.344
   62    H4*    X   6           H4*        X   6 112.850 100.401  11.520
   63   1H5*    X   6          1H5*        X   6 114.019 102.124  10.099
   64   2H5*    X   6          2H5*        X   6 115.539 101.240  10.353
   65    H8     X   6           H8         X   6 117.461  99.725  12.132
   66    H1     X   6           H1         X   6 117.974  95.697  17.113
   67   1H2     X   6          H21         X   6 115.963  95.202  17.929
   68   2H2     X   6          H22         X   6 114.500  95.894  17.279
   69   1H2A    X   6          1H2A        X   6 114.424  91.713  15.764
   70   2H2A    X   6          2H2A        X   6 115.076  93.105  16.646
   71   1H3     X   6          1H3         X   6 114.264  92.906  13.794
   72   2H3     X   6          2H3         X   6 114.332  94.340  14.879
   73   1HM     X   6          HM1         X   6 112.336  95.285  12.045
   74   2HM     X   6          HM2         X   6 113.506  95.458  10.722
   75   3HM     X   6          HM3         X   6 113.144  96.848  11.780
   76    H5B    X   6           H5B        X   6 115.355  97.175  10.952
   77    H6A    X   6           H6A        X   6 119.973  97.614   9.804
   78    H8A    X   6           H8A        X   6 120.510  98.946  13.506
   79    HO9    X   6           HO9        X   6 121.905  97.649  11.954
   80    H9     X   6           H9         X   6 120.137  96.312  13.662
   81    H9A    X   6           H9A        X   6 120.290  95.609  11.056
   82   1H5*    A   7          1H5*        A   7 111.918  99.799  15.061
   83   2H5*    A   7          2H5*        A   7 110.711 100.895  15.745
   84    H4*    A   7           H4*        A   7 110.825  98.968  17.132
   85    H3*    A   7           H3*        A   7 111.039 101.522  18.155
   86    H1*    A   7           H1*        A   7 113.198  98.623  19.371
   87    H8     A   7           H8         A   7 115.208 100.932  16.948
   88   1H6     A   7          1H6         A   7 120.031  97.454  18.947
   89   2H6     A   7          2H6         A   7 119.630  98.864  17.927
   90    H2     A   7           H2         A   7 116.477  95.967  20.854
   91   1H2*    A   7          1H2*        A   7 113.395 101.494  18.361
   92   2H2*    A   7          2H2*        A   7 112.957 100.913  19.992
   93   1H5*    T   8          1H5*        T   8 111.316  97.939  21.157
   94   2H5*    T   8          2H5*        T   8 110.137  98.283  22.440
   95    H4*    T   8           H4*        T   8 111.981  97.162  23.466
   96    H3*    T   8           H3*        T   8 111.423  99.898  24.252
   97   1H2*    T   8          1H2*        T   8 113.546 100.642  23.721
   98   2H2*    T   8          2H2*        T   8 113.988  99.912  25.282
   99    H1*    T   8           H1*        T   8 114.572  97.804  24.242
  100    H3     T   8           H3         T   8 118.838  98.479  22.864
  101   1H5M    T   8          1H5M        T   8 117.516 101.903  19.915
  102   2H5M    T   8          2H5M        T   8 116.687 102.806  21.197
  103   3H5M    T   8          3H5M        T   8 115.749 101.873  20.010
  104    H6     T   8           H6         T   8 114.649 100.640  21.817
  105   1H5*    C   9          1H5*        C   9 113.786  96.644  26.639
  106   2H5*    C   9          2H5*        C   9 113.157  96.678  28.295
  107    H4*    C   9           H4*        C   9 115.482  95.918  28.255
  108    H3*    C   9           H3*        C   9 114.548  98.139  29.841
  109    H1*    C   9           H1*        C   9 118.004  97.478  28.196
  110   1H4     C   9          1H4         C   9 120.249 101.861  24.225
  111   2H4     C   9          2H4         C   9 118.646 102.509  23.908
  112    H5     C   9           H5         C   9 116.634 101.610  24.946
  113    H6     C   9           H6         C   9 115.812 100.018  26.629
  114   1H2*    C   9          1H2*        C   9 116.065  99.659  29.075
  115   2H2*    C   9          2H2*        C   9 117.288  98.771  30.022
  116   1H5*    T  10          1H5*        T  10 118.492  96.596  31.339
  117   2H5*    T  10          2H5*        T  10 118.540  96.537  33.107
  118    H4*    T  10           H4*        T  10 120.588  97.481  32.277
  119    H3*    T  10           H3*        T  10 118.810  99.304  33.815
  120   1H2*    T  10          1H2*        T  10 119.434 101.134  32.647
  121   2H2*    T  10          2H2*        T  10 121.122 100.885  33.159
  122    H1*    T  10           H1*        T  10 121.660  99.611  31.230
  123    H3     T  10           H3         T  10 122.083 102.987  28.289
  124   1H5M    T  10          1H5M        T  10 117.085 103.407  29.782
  125   2H5M    T  10          2H5M        T  10 116.861 102.051  28.658
  126   3H5M    T  10          3H5M        T  10 117.420 103.621  28.050
  127    H6     T  10           H6         T  10 118.290 100.998  30.499
  128    H3T    T  10           H3T        T  10 121.618  99.054  34.083
  129   1H5*    A  11          1H5*        A  11 130.189 106.688  26.594
  130   2H5*    A  11          2H5*        A  11 131.695 106.113  25.857
  131    H4*    A  11           H4*        A  11 130.540 104.183  26.572
  132    H3*    A  11           H3*        A  11 131.059 104.400  23.824
  133    H1*    A  11           H1*        A  11 128.105 102.845  25.458
  134    H8     A  11           H8         A  11 126.587 105.705  23.305
  135   1H6     A  11          1H6         A  11 122.046 105.324  25.220
  136   2H6     A  11          2H6         A  11 121.410 104.389  26.584
  137    H2     A  11           H2         A  11 124.658 101.931  28.151
  138    H5T    A  11           H5T        A  11 130.758 107.708  24.547
  139   1H2*    A  11          1H2*        A  11 128.775 104.861  23.260
  140   2H2*    A  11          2H2*        A  11 128.786 103.063  23.152
  141   1H5*    G  12          1H5*        G  12 130.292 100.000  25.868
  142   2H5*    G  12          2H5*        G  12 131.317  98.852  24.984
  143    H4*    G  12           H4*        G  12 129.293  97.673  25.477
  144    H3*    G  12           H3*        G  12 129.956  98.071  22.758
  145    H1*    G  12           H1*        G  12 126.562  98.148  24.260
  146    H8     G  12           H8         G  12 127.064 101.648  22.668
  147    H1     G  12           H1         G  12 121.375 100.329  25.419
  148   1H2     G  12          1H2         G  12 123.230  97.876  26.962
  149   2H2     G  12          2H2         G  12 121.651  98.688  26.920
  150   1H2*    G  12          1H2*        G  12 128.362  99.803  22.428
  151   2H2*    G  12          2H2*        G  12 127.353  98.371  22.010
  152   1H5*    A  13          1H5*        A  13 127.762  95.685  25.729
  153   2H5*    A  13          2H5*        A  13 128.351  94.062  26.129
  154    H4*    A  13           H4*        A  13 126.033  93.987  26.590
  155    H3*    A  13           H3*        A  13 126.920  92.347  24.464
  156    H1*    A  13           H1*        A  13 123.611  94.084  24.804
  157    H8     A  13           H8         A  13 125.719  96.030  22.149
  158   1H6     A  13          1H6         A  13 122.238  99.340  21.162
  159   2H6     A  13          2H6         A  13 120.549  99.494  21.661
  160    H2     A  13           H2         A  13 119.636  96.095  24.279
  161   1H2*    A  13          1H2*        A  13 125.862  93.659  22.778
  162   2H2*    A  13          2H2*        A  13 124.516  92.541  23.186
  163   1H5*    T  14          1H5*        T  14 122.371  91.671  26.152
  164   2H5*    T  14          2H5*        T  14 122.240  89.907  26.265
  165    H4*    T  14           H4*        T  14 120.135  90.678  25.458
  166    H3*    T  14           H3*        T  14 121.760  89.083  23.658
  167   1H2*    T  14          1H2*        T  14 121.689  90.578  21.952
  168   2H2*    T  14          2H2*        T  14 120.020  90.039  21.695
  169    H1*    T  14           H1*        T  14 119.115  91.798  23.030
  170    H3     T  14           H3         T  14 119.041  95.597  20.506
  171   1H5M    T  14          1H5M        T  14 123.609  95.238  19.518
  172   2H5M    T  14          2H5M        T  14 123.450  93.545  19.009
  173   3H5M    T  14          3H5M        T  14 124.162  93.935  20.587
  174    H6     T  14           H6         T  14 122.550  92.514  21.700
  175   1H5*    C  15          1H5*        C  15 117.428  89.610  23.346
  176   2H5*    C  15          2H5*        C  15 116.424  88.224  22.876
  177    H4*    C  15           H4*        C  15 115.740  90.260  21.678
  178    H3*    C  15           H3*        C  15 116.801  87.880  20.247
  179    H1*    C  15           H1*        C  15 116.168  91.543  19.630
  180   1H4     C  15          1H4         C  15 121.561  93.902  16.581
  181   2H4     C  15          2H4         C  15 120.232  95.047  16.450
  182    H5     C  15           H5         C  15 121.210  91.703  17.556
  183    H6     C  15           H6         C  15 119.631  90.340  18.850
  184   1H2*    C  15          1H2*        C  15 117.697  89.122  18.582
  185   2H2*    C  15          2H2*        C  15 116.057  89.689  18.167
  186   1H5*    G  16          1H5*        G  16 113.531  90.214  17.831
  187   2H5*    G  16          2H5*        G  16 112.312  89.200  18.618
  188    H4*    G  16           H4*        G  16 111.321  89.738  16.592
  189    H3*    G  16           H3*        G  16 111.800  87.035  16.843
  190    H1*    G  16           H1*        G  16 112.560  88.930  13.630
  191    H8     G  16           H8         G  16 115.947  87.940  15.278
  192    H1     G  16           H1         G  16 116.464  92.187  10.454
  193   1H2     G  16          1H2         G  16 114.411  92.894   9.885
  194   2H2     G  16          2H2         G  16 113.000  92.054  10.578
  195   1H2*    G  16          1H2*        G  16 113.876  87.065  15.647
  196   2H2*    G  16          2H2*        G  16 112.754  86.659  14.323
  197   1H5*    A  17          1H5*        A  17 109.957  89.023  12.864
  198   2H5*    A  17          2H5*        A  17 108.650  87.925  12.396
  199    H4*    A  17           H4*        A  17 109.472  88.854  10.421
  200    H3*    A  17           H3*        A  17 109.837  85.990  10.851
  201    H1*    A  17           H1*        A  17 111.841  88.616   8.720
  202    H8     A  17           H8         A  17 113.678  86.711  11.585
  203   1H6     A  17          1H6         A  17 118.817  88.936   8.724
  204   2H6     A  17          2H6         A  17 118.324  87.870  10.066
  205    H2     A  17           H2         A  17 115.415  90.489   6.664
  206   1H2*    A  17          1H2*        A  17 111.983  85.938  10.140
  207   2H2*    A  17          2H2*        A  17 111.383  86.307   8.510
  208   1H5*    T  18          1H5*        T  18 109.323  88.306   7.025
  209   2H5*    T  18          2H5*        T  18 108.180  87.539   5.913
  210    H4*    T  18           H4*        T  18 109.906  88.698   4.672
  211    H3*    T  18           H3*        T  18 109.269  85.983   4.217
  212   1H2*    T  18          1H2*        T  18 111.329  85.210   5.065
  213   2H2*    T  18          2H2*        T  18 111.798  85.464   3.355
  214    H1*    T  18           H1*        T  18 112.546  87.728   3.830
  215    H3     T  18           H3         T  18 116.804  87.622   5.379
  216   1H5M    T  18          1H5M        T  18 115.516  84.979   9.055
  217   2H5M    T  18          2H5M        T  18 115.091  83.651   7.956
  218   3H5M    T  18          3H5M        T  18 113.813  84.610   8.737
  219    H6     T  18           H6         T  18 112.749  85.408   6.773
  220   1H5*    G  19          1H5*        G  19 111.541  88.634   0.987
  221   2H5*    G  19          2H5*        G  19 110.860  88.226  -0.602
  222    H4*    G  19           H4*        G  19 113.213  88.741  -0.876
  223    H3*    G  19           H3*        G  19 112.218  86.094  -1.547
  224    H1*    G  19           H1*        G  19 115.673  87.303  -0.254
  225    H8     G  19           H8         G  19 113.682  85.085   2.229
  226    H1     G  19           H1         G  19 120.005  85.484   3.431
  227   1H2     G  19          1H2         G  19 119.899  87.900   0.996
  228   2H2     G  19          2H2         G  19 120.942  86.948   2.072
  229   1H2*    G  19          1H2*        G  19 113.681  84.984  -0.181
  230   2H2*    G  19          2H2*        G  19 114.883  85.365  -1.432
  231   1H5*    T  20          1H5*        T  20 115.786  88.228  -2.901
  232   2H5*    T  20          2H5*        T  20 116.389  88.058  -4.550
  233    H4*    T  20           H4*        T  20 118.211  88.282  -2.882
  234    H3*    T  20           H3*        T  20 118.068  86.351  -4.953
  235   1H2*    T  20          1H2*        T  20 117.792  84.576  -3.382
  236   2H2*    T  20          2H2*        T  20 119.584  84.591  -3.546
  237    H1*    T  20           H1*        T  20 119.752  86.190  -1.669
  238    H3     T  20           H3         T  20 120.400  82.828   1.391
  239   1H5M    T  20          1H5M        T  20 115.342  82.499  -0.584
  240   2H5M    T  20          2H5M        T  20 115.351  82.749   1.169
  241   3H5M    T  20          3H5M        T  20 115.977  81.235   0.483
  242    H6     T  20           H6         T  20 116.632  84.304  -1.228
  243    H3T    T  20           H3T        T  20 120.327  86.605  -4.859