*HEADER    HORMONE/GROWTH FACTOR                   19-APR-01   1IP0              
*TITLE     NMR STRUCTURE OF HUMAN BETACELLULIN-2                                 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: BETACELLULIN;                                              
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: RESIDUES 62-111;                                           
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
*SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
*SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   5 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
*SOURCE   6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*SOURCE   7 EXPRESSION_SYSTEM_PLASMID: PBO41                                     
*KEYWDS    EGF-LIKE FOLD                                                         
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    K.MIURA, H.DOURA, T.AIZAWA, H.TADA, M.SENO, H.YAMADA,                 
*AUTHOR   2 K.KAWANO                                                             
*REVDAT   1   31-JUL-02 1IP0    0                                                

!H-bond
assign (resid 8 and  name N    ) (resid 21 and  name O    ) 3.0 0.3 0.3
assign (resid 8 and  name HN   ) (resid 21 and  name O    ) 2.0 0.2 0.2
assign (resid 12 and  name N    ) (resid 9 and  name O    ) 3.0 0.3 0.3
assign (resid 12 and  name HN   ) (resid 9 and  name O    ) 2.0 0.2 0.2
assign (resid 13 and  name N    ) (resid 10 and  name O    ) 3.0 0.3 0.3
assign (resid 13 and  name HN   ) (resid 10 and  name O    ) 2.0 0.2 0.2
assign (resid 16 and  name N    ) (resid 13 and  name O    ) 3.0 0.5 0.5
assign (resid 16 and  name HN   ) (resid 13 and  name O    ) 2.0 0.5 0.5
assign (resid 17 and  name N    ) (resid 42 and  name O    ) 3.0 0.3 0.3
assign (resid 17 and  name HN   ) (resid 42 and  name O    ) 2.0 0.2 0.2
assign (resid 18 and  name N    ) (resid 43 and  name O    ) 3.0 0.3 0.3
assign (resid 18 and  name HN   ) (resid 43 and  name O    ) 2.0 0.2 0.2
assign (resid 22 and  name N    ) (resid 31 and  name O    ) 3.0 0.3 0.3
assign (resid 22 and  name HN   ) (resid 31 and  name O    ) 2.0 0.2 0.2
assign (resid 23 and  name N    ) (resid 6 and  name O    ) 3.0 0.3 0.3
assign (resid 23 and  name HN   ) (resid 6 and  name O    ) 2.0 0.2 0.2
assign (resid 24 and  name N    ) (resid 29 and  name O    ) 3.0 0.3 0.3
assign (resid 24 and  name HN   ) (resid 29 and  name O    ) 2.0 0.2 0.2
assign (resid 29 and  name N    ) (resid 24 and  name O    ) 3.0 0.3 0.3
assign (resid 29 and  name HN   ) (resid 24 and  name O    ) 2.0 0.2 0.2
assign (resid 31 and  name N    ) (resid 22 and  name O    ) 3.0 0.3 0.3
assign (resid 31 and  name HN   ) (resid 22 and  name O    ) 2.0 0.2 0.2
assign (resid 35 and  name N    ) (resid 18 and  name O    ) 3.0 0.3 0.3
assign (resid 35 and  name HN   ) (resid 18 and  name O    ) 2.0 0.2 0.2
assign (resid 38 and  name N    ) (resid 35 and  name O    ) 3.0 0.3 0.3
assign (resid 38 and  name HN   ) (resid 35 and  name O    ) 2.0 0.2 0.2
assign (resid 33 and  name N    ) (resid 20 and  name O    ) 3.0 0.3 0.3
assign (resid 33 and  name HN   ) (resid 20 and  name O    ) 2.0 0.2 0.2
assign (resid 20 and  name N    ) (resid 33 and  name O    ) 3.0 0.3 0.3
assign (resid 20 and  name HN   ) (resid 33 and  name O    ) 2.0 0.2 0.2
assign (resid 47 and  name N    ) (resid 37 and  name O    ) 3.0 0.3 0.3
assign (resid 47 and  name HN   ) (resid 37 and  name O    ) 2.0 0.2 0.2
assign (resid 39 and  name N    ) (resid 45 and  name O    ) 3.0 0.3 0.3
assign (resid 39 and  name HN   ) (resid 45 and  name O    ) 2.0 0.2 0.2
assign (resid 45 and  name N    ) (resid 39 and  name O    ) 3.0 0.3 0.3
assign (resid 45 and  name HN   ) (resid 39 and  name O    ) 2.0 0.2 0.2

!intra-residue NOEs
assign (resid   4 and name   HA) (resid   4 and name  HB*)  2.96  0.50  0.50
assign (resid   5 and name   HA) (resid   5 and name  HB1)  2.80  0.53  0.53
assign (resid   5 and name   HA) (resid   5 and name  HB2)  3.30  0.50  0.50
assign (resid   5 and name  HD1) (resid   5 and name   HA)  2.96  0.72  0.72
assign (resid   5 and name  HD2) (resid   5 and name  HB2)  2.55  0.50  0.50
assign (resid   5 and name  HE1) (resid   5 and name  HB1)  4.35  0.65  0.65
assign (resid   5 and name  HD1) (resid   5 and name  HB1)  3.09  0.75  0.76
assign (resid   6 and name   HA) (resid   6 and name  HB1)  3.00  0.96  0.96
assign (resid   6 and name   HA) (resid   6 and name  HB2)  2.67  0.57  0.58
assign (resid   6 and name  HB1) (resid   6 and name  HB2)  2.48  0.78  0.78
assign (resid   7 and name   HA) (resid   7 and name  HB*)  2.94  1.24  1.24
assign (resid   8 and name  HB1) (resid   8 and name  HB2)  2.71  1.01  1.00
assign (resid   9 and name  HD*) (resid   9 and name  HG*)  3.34  1.48  1.48
assign (resid   9 and name  HD*) (resid   9 and name  HB2)  3.14  1.31  1.31
assign (resid  10 and name   HA) (resid  10 and name  HB*)  3.04  1.34  1.33
assign (resid  12 and name  HD2) (resid  12 and name   HA)  2.96  0.73  0.74
assign (resid  12 and name   HA) (resid  12 and name  HB1)  2.70  0.54  0.53
assign (resid  12 and name   HA) (resid  12 and name  HB2)  3.00  0.58  0.68
assign (resid  12 and name  HD1) (resid  12 and name  HB1)  3.55  0.67  0.67
assign (resid  12 and name  HD2) (resid  12 and name  HB1)  2.56  0.50  0.50
assign (resid  12 and name  HD1) (resid  12 and name  HB2)  2.80  1.10  1.10
assign (resid  12 and name  HB1) (resid  12 and name  HB2)  2.96  1.23  1.24
assign (resid  13 and name   HA) (resid  13 and name  HB*)  3.12  1.39  1.38
assign (resid  13 and name  HB*) (resid  13 and name  HD*)  2.96  1.26  1.26
assign (resid  13 and name  HB*) (resid  13 and name  HG*)  3.06  1.36  1.36
assign (resid  13 and name  HD*) (resid  13 and name  HG*)  3.35  1.49  1.48
assign (resid  14 and name   HA) (resid  14 and name  HB1)  2.04  0.66  0.66
assign (resid  14 and name   HA) (resid  14 and name  HB2)  2.66  0.53  0.52
assign (resid  14 and name  HB1) (resid  14 and name  HB2)  2.62  0.92  0.92
assign (resid  15 and name  HD1) (resid  15 and name   HA)  4.06  0.52  0.52
assign (resid  15 and name  HD1) (resid  15 and name  HB1)  2.50  0.56  0.56
assign (resid  15 and name  HD1) (resid  15 and name  HB2)  3.54  0.54  0.54
assign (resid  15 and name  HD2) (resid  15 and name  HB2)  2.80  0.68  0.68
assign (resid  15 and name   HA) (resid  15 and name  HB2)  3.24  1.35  1.35
assign (resid  15 and name  HB1) (resid  15 and name  HB2)  2.90  1.20  1.20
assign (resid  16 and name   HA) (resid  16 and name  HB1)  2.50  0.62  0.62
assign (resid  16 and name   HA) (resid  16 and name  HB2)  3.12  1.30  1.30
assign (resid  16 and name  HB1) (resid  16 and name  HB2)  2.73  1.03  1.04
assign (resid  17 and name   HA) (resid  17 and name   HB)  2.75  1.05  1.04
assign (resid  17 and name   HA) (resid  17 and name HG2*)  3.35  1.54  1.54
assign (resid  17 and name   HA) (resid  17 and name HD1*)  3.56  1.64  1.64
assign (resid  17 and name   HB) (resid  17 and name HG2*)  3.47  1.59  1.59
assign (resid  17 and name   HB) (resid  17 and name HD1*)  4.28  1.99  1.99
assign (resid  18 and name   HA) (resid  18 and name  HG*)  3.54  1.57  1.58
assign (resid  18 and name  HD*) (resid  18 and name  HG*)  3.06  1.36  1.35
assign (resid  19 and name  HA1) (resid  19 and name  HA2)  2.89  1.19  1.19
assign (resid  20 and name   HA) (resid  20 and name  HB*)  3.56  1.58  1.58
assign (resid  20 and name   HA) (resid  20 and name  HG*)  3.44  1.53  1.52
assign (resid  20 and name  HD*) (resid  20 and name  HB*)  3.27  1.45  1.45
assign (resid  20 and name  HD*) (resid  20 and name  HG*)  3.09  1.37  1.37
assign (resid  21 and name   HA) (resid  21 and name  HB1)  3.19  1.32  1.32
assign (resid  21 and name   HA) (resid  21 and name  HB2)  2.59  1.38  1.38
assign (resid  21 and name  HB1) (resid  21 and name  HB2)  2.75  1.05  1.05
assign (resid  22 and name   HA) (resid  22 and name  HB*)  4.12  1.86  1.85
assign (resid  23 and name  HD1) (resid  23 and name   HA)  2.96  0.73  0.73
assign (resid  23 and name  HD2) (resid  23 and name  HB1)  3.40  0.51  0.51
assign (resid  23 and name  HD2) (resid  23 and name  HB2)  2.39  0.51  0.51
assign (resid  23 and name   HA) (resid  23 and name  HB2)  2.52  0.59  0.59
assign (resid  23 and name  HE1) (resid  23 and name   HA)  3.82  0.94  0.94
assign (resid  23 and name  HB1) (resid  23 and name  HB2)  2.27  0.57  0.57
assign (resid  24 and name   HA) (resid  24 and name   HB)  2.96  1.23  1.22
assign (resid  24 and name   HA) (resid  24 and name HG1*)  3.46  1.59  1.59
assign (resid  24 and name   HA) (resid  24 and name HG2*)  3.34  1.53  1.54
assign (resid  24 and name   HB) (resid  24 and name HG1*)  3.55  1.63  1.63
assign (resid  24 and name   HB) (resid  24 and name HG2*)  3.53  1.62  1.62
assign (resid  25 and name   HA) (resid  25 and name   HB)  3.03  1.26  1.25
assign (resid  25 and name   HA) (resid  25 and name HG1*)  3.46  1.59  1.59
assign (resid  26 and name   HA) (resid  26 and name  HB*)  3.15  1.45  1.44
assign (resid  27 and name   HA) (resid  27 and name  HG*)  2.91  1.21  1.21
assign (resid  27 and name   HA) (resid  27 and name  HB*)  3.42  1.52  1.52
assign (resid  27 and name  HG*) (resid  27 and name  HB*)  3.09  1.37  1.37
assign (resid  28 and name   HA) (resid  28 and name  HG*)  3.11  1.38  1.38
assign (resid  29 and name   HA) (resid  29 and name   HB)  3.13  1.30  1.30
assign (resid  29 and name   HA) (resid  29 and name HG2*)  2.71  0.71  1.01
assign (resid  29 and name   HB) (resid  29 and name HG2*)  3.35  1.54  1.54
assign (resid  30 and name   HA) (resid  30 and name  HB2)  2.71  1.01  1.00
assign (resid  30 and name  HD*) (resid  30 and name  HG2)  3.08  1.28  1.28
assign (resid  30 and name  HD*) (resid  30 and name  HG1)  2.96  1.23  1.22
assign (resid  31 and name   HA) (resid  31 and name  HB*)  2.51  0.51  0.51
assign (resid  32 and name   HA) (resid  32 and name  HB1)  3.26  1.36  1.36
assign (resid  32 and name   HA) (resid  32 and name  HB2)  2.54  0.76  0.76
assign (resid  32 and name  HB1) (resid  32 and name  HB2)  2.69  0.99  1.00
assign (resid  33 and name   HA) (resid  33 and name   HB)  3.14  1.31  1.31
assign (resid  33 and name   HA) (resid  33 and name HG1*)  3.40  1.56  1.56
assign (resid  33 and name   HA) (resid  33 and name HG2*)  3.35  1.54  1.54
assign (resid  33 and name   HB) (resid  33 and name HG1*)  3.23  1.49  1.49
assign (resid  33 and name HG1*) (resid  33 and name HG2*)  2.85  1.15  1.15
assign (resid  34 and name   HA) (resid  34 and name  HB1)  2.67  0.62  0.62
assign (resid  34 and name   HA) (resid  34 and name  HB2)  3.23  1.35  1.35
assign (resid  34 and name  HB1) (resid  34 and name  HB2)  2.73  1.03  1.04
assign (resid  35 and name   HA) (resid  35 and name  HB1)  2.79  0.52  0.52
assign (resid  35 and name  HB1) (resid  35 and name  HB2)  2.71  1.01  1.02
assign (resid  38 and name   HA) (resid  38 and name  HB1)  2.83  0.81  0.81
assign (resid  38 and name   HA) (resid  38 and name  HB2)  2.47  0.74  0.74
assign (resid  38 and name  HD2) (resid  38 and name   HA)  3.56  0.74  0.74
assign (resid  38 and name  HD1) (resid  38 and name  HB2)  2.56  0.56  0.56
assign (resid  38 and name  HB1) (resid  38 and name  HB2)  2.83  1.14  1.14
assign (resid  39 and name   HB) (resid  39 and name HG1*)  3.77  1.68  1.68
assign (resid  39 and name   HB) (resid  39 and name HG2*)  3.28  1.51  1.50
assign (resid  39 and name HG1*) (resid  39 and name HD1*)  3.40  1.56  1.56
assign (resid  40 and name  HA1) (resid  40 and name  HA2)  2.04  0.54  0.54
assign (resid  41 and name   HA) (resid  41 and name  HB*)  3.08  1.38  1.38
assign (resid  42 and name   HA) (resid  42 and name  HB2)  3.33  1.39  1.39
assign (resid  42 and name   HA) (resid  42 and name  HB1)  3.33  1.39  1.39
assign (resid  42 and name  HB2) (resid  42 and name  HG*)  3.41  1.51  1.51
assign (resid  42 and name  HB1) (resid  42 and name  HG*)  4.08  1.83  1.83
assign (resid  42 and name   HA) (resid  42 and name  HG*)  3.84  1.71  1.71
assign (resid  43 and name   HA) (resid  43 and name  HB1)  3.04  1.27  1.26
assign (resid  45 and name   HA) (resid  45 and name  HB*)  4.04  1.81  1.82
assign (resid  45 and name   HA) (resid  45 and name  HG*)  3.86  1.72  1.72
assign (resid  46 and name   HA) (resid  46 and name HG1*)  3.71  1.70  1.70
assign (resid  46 and name   HA) (resid  46 and name HG2*)  3.77  1.73  1.73
assign (resid  46 and name   HB) (resid  46 and name HG2*)  3.57  1.64  1.64
assign (resid  46 and name   HB) (resid  46 and name HG1*)  3.50  1.61  1.61
assign (resid  47 and name   HA) (resid  47 and name  HB1)  3.29  1.38  1.38
assign (resid  47 and name   HA) (resid  47 and name  HB2)  2.83  1.13  1.12
assign (resid  47 and name  HB1) (resid  47 and name  HB2)  2.69  0.99  0.98
assign (resid  48 and name   HA) (resid  48 and name  HB*)  3.88  1.73  1.74
assign (resid  48 and name   HA) (resid  48 and name HD2*)  3.62  1.67  1.67
assign (resid  49 and name   HA) (resid  49 and name  HB1)  3.04  1.26  1.26
assign (resid  49 and name   HA) (resid  49 and name  HB2)  3.35  1.40  1.40
assign (resid  49 and name  HB1) (resid  49 and name  HB2)  2.61  0.91  0.91
assign (resid  50 and name   HA) (resid  50 and name  HB1)  2.99  1.24  1.24
assign (resid  50 and name   HA) (resid  50 and name  HB2)  3.23  1.35  1.35
assign (resid   3 and name   HN) (resid   3 and name  HA*)  3.39  1.48  1.48
assign (resid   4 and name   HN) (resid   4 and name   HA)  2.96  0.75  0.76
assign (resid   4 and name   HN) (resid   4 and name  HB*)  3.02  0.88  0.88
assign (resid   5 and name   HN) (resid   5 and name   HA)  2.98  0.79  0.79
assign (resid   5 and name   HN) (resid   5 and name  HB1)  2.95  0.93  0.93
assign (resid   5 and name   HN) (resid   5 and name  HB2)  2.41  0.82  0.81
assign (resid   5 and name   HN) (resid   5 and name  HD2)  3.09  0.73  0.73
assign (resid   6 and name   HN) (resid   6 and name   HA)  2.97  0.77  0.77
assign (resid   6 and name   HN) (resid   6 and name  HB1)  3.19  0.85  0.85
assign (resid   6 and name   HN) (resid   6 and name  HB2)  3.26  0.87  0.87
assign (resid   7 and name   HN) (resid   7 and name   HA)  3.00  0.74  0.74
assign (resid   7 and name   HN) (resid   7 and name  HB*)  2.70  0.67  0.67
assign (resid   7 and name   HN) (resid   7 and name  HG*)  3.69  0.98  0.98
assign (resid   8 and name   HN) (resid   8 and name   HA)  2.98  0.81  0.81
assign (resid   8 and name   HN) (resid   8 and name  HB1)  2.81  0.75  0.75
assign (resid   8 and name   HN) (resid   8 and name  HB2)  2.52  0.66  0.66
assign (resid  10 and name   HN) (resid  10 and name   HA)  2.96  0.72  0.72
assign (resid  11 and name   HN) (resid  11 and name   HA)  2.96  0.73  0.73
assign (resid  11 and name   HN) (resid  11 and name  HB*)  2.60  0.50  0.50
assign (resid  11 and name   HN) (resid  11 and name  HG*)  3.62  1.02  1.03
assign (resid  12 and name   HN) (resid  12 and name   HA)  2.97  0.77  0.77
assign (resid  12 and name   HN) (resid  12 and name  HB1)  3.12  0.82  0.81
assign (resid  12 and name   HN) (resid  12 and name  HB2)  2.56  0.77  0.77
assign (resid  13 and name   HN) (resid  13 and name   HA)  2.96  0.73  0.73
assign (resid  13 and name   HN) (resid  13 and name  HB*)  2.91  0.64  0.64
assign (resid  13 and name   HN) (resid  13 and name  HD*)  3.63  1.02  1.03
assign (resid  13 and name   HN) (resid  13 and name  HG*)  4.07  1.17  1.17
assign (resid  14 and name   HN) (resid  14 and name  HB1)  3.09  0.59  0.58
assign (resid  14 and name   HN) (resid  14 and name  HB2)  2.50  0.50  0.50
assign (resid  15 and name   HN) (resid  15 and name   HA)  2.96  0.74  0.75
assign (resid  15 and name   HN) (resid  15 and name  HB1)  3.00  0.76  0.76
assign (resid  15 and name   HN) (resid  15 and name  HB2)  3.01  0.76  0.77
assign (resid  15 and name   HN) (resid  15 and name  HD1)  3.31  0.85  0.85
assign (resid  16 and name   HN) (resid  16 and name   HA)  2.97  0.78  0.79
assign (resid  16 and name   HN) (resid  16 and name  HB1)  3.29  0.59  0.58
assign (resid  16 and name   HN) (resid  16 and name  HB2)  2.55  0.52  0.51
assign (resid  17 and name   HN) (resid  17 and name   HA)  2.96  0.72  0.72
assign (resid  17 and name   HN) (resid  17 and name   HB)  2.52  0.58  0.58
assign (resid  17 and name   HN) (resid  17 and name HD1*)  5.09  1.64  1.64
assign (resid  17 and name   HN) (resid  17 and name HG2*)  4.90  1.55  1.54
assign (resid  18 and name   HN) (resid  18 and name   HA)  2.98  0.79  0.79
assign (resid  18 and name   HN) (resid  18 and name  HB*)  2.96  0.88  0.89
assign (resid  18 and name   HN) (resid  18 and name  HD*)  3.23  0.98  0.98
assign (resid  19 and name   HN) (resid  19 and name  HA1)  2.54  0.53  0.53
assign (resid  19 and name   HN) (resid  19 and name  HA2)  3.04  0.59  0.59
assign (resid  20 and name   HN) (resid  20 and name   HA)  2.97  0.78  0.79
assign (resid  20 and name   HN) (resid  20 and name  HB*)  3.46  1.06  1.06
assign (resid  20 and name   HN) (resid  20 and name  HG*)  3.37  1.02  1.02
assign (resid  21 and name   HN) (resid  21 and name   HA)  2.98  0.77  0.77
assign (resid  21 and name   HN) (resid  21 and name  HB1)  2.67  0.58  0.59
assign (resid  21 and name   HN) (resid  21 and name  HB2)  3.49  0.59  0.59
assign (resid  22 and name   HN) (resid  22 and name   HA)  2.98  0.80  0.80
assign (resid  22 and name   HN) (resid  22 and name  HB*)  3.63  1.16  1.16
assign (resid  23 and name   HN) (resid  23 and name  HB1)  3.00  0.80  0.80
assign (resid  23 and name   HN) (resid  23 and name  HB2)  3.08  0.78  0.78
assign (resid  23 and name   HN) (resid  23 and name  HD1)  3.86  1.02  1.02
assign (resid  24 and name   HN) (resid  24 and name   HB)  2.70  0.70  0.70
assign (resid  24 and name   HN) (resid  24 and name HG2*)  2.77  1.08  1.07
assign (resid  25 and name   HN) (resid  25 and name   HA)  2.97  0.75  0.75
assign (resid  25 and name   HN) (resid  25 and name   HB)  2.33  0.59  0.59
assign (resid  25 and name   HN) (resid  25 and name HG1*)  3.60  1.02  1.02
assign (resid  25 and name   HN) (resid  25 and name HG2*)  2.83  1.01  1.01
assign (resid  26 and name   HN) (resid  26 and name   HA)  2.96  0.73  0.73
assign (resid  26 and name   HN) (resid  26 and name  HB*)  3.48  1.05  1.05
assign (resid  27 and name   HN) (resid  27 and name   HA)  2.97  0.76  0.76
assign (resid  27 and name   HN) (resid  27 and name  HB*)  3.56  1.06  1.06
assign (resid  27 and name   HN) (resid  27 and name  HG*)  3.58  1.07  1.07
assign (resid  28 and name   HN) (resid  28 and name   HA)  2.96  0.73  0.73
assign (resid  28 and name   HN) (resid  28 and name  HG*)  3.69  1.05  1.05
assign (resid  29 and name   HN) (resid  29 and name   HA)  2.97  0.78  0.79
assign (resid  29 and name   HN) (resid  29 and name   HB)  2.94  0.77  0.77
assign (resid  29 and name   HN) (resid  29 and name HG2*)  3.74  1.24  1.24
assign (resid  31 and name   HN) (resid  31 and name   HA)  2.96  0.73  0.73
assign (resid  31 and name   HN) (resid  31 and name  HB*)  3.45  1.00  1.00
assign (resid  32 and name   HN) (resid  32 and name   HA)  2.98  0.79  0.79
assign (resid  32 and name   HN) (resid  32 and name  HB1)  2.79  0.73  0.73
assign (resid  33 and name   HN) (resid  33 and name   HB)  2.50  0.49  0.48
assign (resid  33 and name   HN) (resid  33 and name HG2*)  3.73  2.03  2.03
assign (resid  34 and name   HN) (resid  34 and name   HA)  2.98  0.77  0.77
assign (resid  34 and name   HN) (resid  34 and name  HB1)  3.48  0.75  0.75
assign (resid  34 and name   HN) (resid  34 and name  HB2)  2.43  0.67  0.67
assign (resid  35 and name   HN) (resid  35 and name   HA)  2.97  0.77  0.77
assign (resid  35 and name   HN) (resid  35 and name  HB2)  2.33  0.76  0.76
assign (resid  37 and name   HN) (resid  37 and name  HA*)  3.33  1.45  1.45
assign (resid  38 and name   HN) (resid  38 and name   HA)  2.98  0.79  0.79
assign (resid  38 and name   HN) (resid  38 and name  HB1)  2.54  0.75  0.75
assign (resid  38 and name   HN) (resid  38 and name  HB2)  3.69  0.75  0.75
assign (resid  38 and name   HN) (resid  38 and name  HD2)  2.38  0.64  0.65
assign (resid  39 and name   HN) (resid  39 and name   HA)  2.98  0.79  0.79
assign (resid  39 and name   HN) (resid  39 and name HG1*)  3.10  0.94  0.94
assign (resid  40 and name   HN) (resid  40 and name  HA1)  3.01  0.71  0.71
assign (resid  40 and name   HN) (resid  40 and name  HA2)  2.49  0.59  0.58
assign (resid  41 and name   HN) (resid  41 and name   HA)  2.96  0.73  0.74
assign (resid  41 and name   HN) (resid  41 and name  HB*)  3.31  1.01  1.01
assign (resid  42 and name   HN) (resid  42 and name   HA)  2.98  0.81  0.81
assign (resid  42 and name   HN) (resid  42 and name  HB1)  3.56  0.53  0.53
assign (resid  42 and name   HN) (resid  42 and name  HB2)  2.44  0.51  0.51
assign (resid  43 and name   HN) (resid  43 and name   HA)  2.56  0.53  0.53
assign (resid  44 and name   HN) (resid  44 and name   HA)  2.98  0.79  0.79
assign (resid  45 and name   HN) (resid  45 and name   HA)  2.96  0.74  0.75
assign (resid  45 and name   HN) (resid  45 and name  HG*)  3.58  1.58  1.58
assign (resid  46 and name   HN) (resid  46 and name   HA)  2.98  0.77  0.77
assign (resid  46 and name   HN) (resid  46 and name   HB)  2.75  0.55  0.55
assign (resid  46 and name   HN) (resid  46 and name HG1*)  3.05  0.77  0.77
assign (resid  46 and name   HN) (resid  46 and name HG2*)  3.81  1.05  1.05
assign (resid  47 and name   HN) (resid  47 and name   HA)  2.97  0.77  0.77
assign (resid  47 and name   HN) (resid  47 and name  HB1)  2.87  0.54  0.53
assign (resid  47 and name   HN) (resid  47 and name  HB2)  2.58  0.54  0.55
assign (resid  48 and name   HN) (resid  48 and name  HB*)  3.54  1.07  1.07
assign (resid  48 and name   HN) (resid  48 and name HD1*)  4.58  1.42  1.42
assign (resid  48 and name   HN) (resid  48 and name   HG)  3.59  0.89  0.88
assign (resid  49 and name   HN) (resid  49 and name   HA)  2.96  0.74  0.75
assign (resid  49 and name   HN) (resid  49 and name  HB1)  3.57  0.54  0.54
assign (resid  49 and name   HN) (resid  49 and name  HB2)  2.58  0.61  0.61
assign (resid  50 and name   HN) (resid  50 and name   HA)  2.96  0.75  0.76
assign (resid  50 and name   HN) (resid  50 and name  HB1)  3.06  0.79  0.79
assign (resid  50 and name   HN) (resid  50 and name  HB2)  2.92  0.74  0.74

!sequential NOEs
assign (resid   5 and name  HD2) (resid   4 and name   HA)  4.04  0.90  0.90
assign (resid   8 and name   HA) (resid   9 and name  HD*)  2.09  0.55  0.55
assign (resid  12 and name  HD1) (resid  11 and name  HB*)  3.62  1.61  1.61
assign (resid  12 and name  HD1) (resid  11 and name  HB*)  3.73  1.66  1.66
assign (resid  15 and name  HD2) (resid  16 and name  HB2)  2.60  0.61  0.61
assign (resid  15 and name  HD2) (resid  16 and name  HB1)  4.06  0.60  0.60
assign (resid  23 and name  HD1) (resid  24 and name   HA)  3.89  0.55  0.55
assign (resid  29 and name   HA) (resid  30 and name  HD*)  2.09  0.55  0.55
assign (resid  34 and name  HB1) (resid  35 and name  HB2)  3.65  1.55  1.54
assign (resid  36 and name   HA) (resid  35 and name   HA)  4.42  0.52  0.52
assign (resid   4 and name   HN) (resid   3 and name  HA*)  3.21  0.94  0.94
assign (resid   5 and name   HN) (resid   4 and name   HA)  2.50  0.61  0.61
assign (resid   5 and name   HN) (resid   4 and name   HN)  2.99  0.57  0.58
assign (resid   6 and name   HN) (resid   5 and name   HA)  2.57  0.65  0.65
assign (resid   6 and name   HN) (resid   5 and name  HB1)  2.55  0.59  0.59
assign (resid   6 and name   HN) (resid   5 and name  HB2)  2.06  0.67  0.67
assign (resid   6 and name   HN) (resid   5 and name  HD2)  4.00  1.01  1.01
assign (resid   7 and name   HN) (resid   6 and name   HA)  2.72  0.52  0.52
assign (resid   7 and name   HN) (resid   6 and name  HB1)  3.15  0.55  0.54
assign (resid   7 and name   HN) (resid   6 and name  HB2)  3.86  0.56  0.56
assign (resid   8 and name   HN) (resid   7 and name   HA)  2.21  0.51  0.51
assign (resid   8 and name   HN) (resid   7 and name  HB*)  3.97  0.90  0.91
assign (resid   8 and name   HN) (resid   7 and name   HN)  4.02  0.88  0.88
assign (resid  11 and name   HN) (resid  12 and name   HN)  2.75  0.81  0.80
assign (resid  12 and name   HN) (resid  13 and name   HN)  2.53  0.69  0.69
assign (resid  12 and name   HN) (resid  11 and name   HA)  3.59  0.63  0.63
assign (resid  12 and name   HN) (resid  11 and name  HB*)  3.46  1.19  1.19
assign (resid  13 and name   HN) (resid  12 and name   HA)  3.54  0.90  0.90
assign (resid  14 and name   HN) (resid  13 and name  HB*)  4.20  1.93  1.93
assign (resid  14 and name   HN) (resid  13 and name   HA)  2.74  0.64  0.63
assign (resid  14 and name   HN) (resid  13 and name   HN)  3.44  0.64  0.64
assign (resid  14 and name   HN) (resid  15 and name   HN)  2.58  0.68  0.68
assign (resid  15 and name   HN) (resid  14 and name   HA)  3.25  0.83  0.83
assign (resid  15 and name   HN) (resid  14 and name  HB1)  3.35  0.54  0.54
assign (resid  16 and name   HN) (resid  15 and name   HA)  3.56  0.55  0.54
assign (resid  16 and name   HN) (resid  15 and name  HB1)  4.47  0.52  0.52
assign (resid  16 and name   HN) (resid  15 and name  HB2)  3.67  0.58  0.58
assign (resid  16 and name   HN) (resid  15 and name  HD2)  2.58  0.57  0.57
assign (resid  16 and name   HN) (resid  15 and name   HN)  2.39  0.53  0.52
assign (resid  17 and name   HN) (resid  16 and name   HA)  2.30  0.59  0.59
assign (resid  17 and name   HN) (resid  16 and name  HB1)  3.88  0.56  0.55
assign (resid  17 and name   HN) (resid  16 and name  HB2)  4.53  0.58  0.58
assign (resid  17 and name   HN) (resid  18 and name   HN)  3.24  0.54  0.54
assign (resid  18 and name   HN) (resid  17 and name   HA)  3.59  0.52  0.52
assign (resid  18 and name   HN) (resid  17 and name HG2*)  3.54  0.77  0.77
assign (resid  19 and name   HN) (resid  18 and name   HA)  2.72  0.62  0.62
assign (resid  20 and name   HN) (resid  19 and name  HA1)  3.09  0.50  0.59
assign (resid  20 and name   HN) (resid  19 and name  HA2)  2.36  0.52  0.52
assign (resid  21 and name   HN) (resid  20 and name   HA)  2.50  0.58  0.58
assign (resid  21 and name   HN) (resid  20 and name  HB*)  3.71  1.15  1.15
assign (resid  21 and name   HN) (resid  20 and name  HG*)  4.00  1.10  1.10
assign (resid  22 and name   HN) (resid  21 and name   HA)  2.35  0.50  0.50
assign (resid  22 and name   HN) (resid  21 and name  HB1)  3.76  0.59  0.59
assign (resid  23 and name   HN) (resid  22 and name   HA)  2.22  0.52  0.52
assign (resid  24 and name   HN) (resid  23 and name   HA)  2.24  0.54  0.53
assign (resid  24 and name   HN) (resid  23 and name  HD1)  3.44  0.57  0.57
assign (resid  25 and name   HN) (resid  24 and name   HA)  2.28  0.51  0.51
assign (resid  26 and name   HN) (resid  27 and name   HN)  2.86  0.87  0.87
assign (resid  26 and name   HN) (resid  25 and name   HA)  3.68  0.54  0.54
assign (resid  26 and name   HN) (resid  25 and name HG1*)  4.33  0.83  0.83
assign (resid  26 and name   HN) (resid  25 and name   HN)  2.69  0.51  0.51
assign (resid  27 and name   HN) (resid  26 and name  HB*)  2.97  0.73  0.73
assign (resid  27 and name   HN) (resid  26 and name   HA)  3.59  0.57  0.57
assign (resid  28 and name   HN) (resid  27 and name   HA)  2.45  0.55  0.55
assign (resid  28 and name   HN) (resid  27 and name   HN)  3.60  0.54  0.54
assign (resid  28 and name   HN) (resid  29 and name   HN)  4.25  0.54  0.54
assign (resid  29 and name   HN) (resid  28 and name   HA)  2.34  0.54  0.54
assign (resid  31 and name   HN) (resid  30 and name   HA)  2.38  0.54  0.55
assign (resid  32 and name   HN) (resid  31 and name   HA)  2.31  0.49  0.50
assign (resid  32 and name   HN) (resid  31 and name  HB*)  3.35  0.89  0.88
assign (resid  33 and name   HN) (resid  32 and name   HA)  2.13  0.53  0.53
assign (resid  33 and name   HN) (resid  32 and name  HB2)  3.50  0.80  0.79
assign (resid  33 and name   HN) (resid  32 and name   HN)  4.36  1.09  1.09
assign (resid  34 and name   HN) (resid  35 and name   HN)  4.63  0.53  0.54
assign (resid  34 and name   HN) (resid  33 and name   HA)  2.47  0.47  0.47
assign (resid  34 and name   HN) (resid  33 and name HG1*)  3.25  1.03  1.04
assign (resid  35 and name   HN) (resid  34 and name   HA)  2.32  0.51  0.52
assign (resid  35 and name   HN) (resid  34 and name  HB1)  2.96  0.57  0.57
assign (resid  35 and name   HN) (resid  34 and name  HB2)  4.08  0.58  0.58
assign (resid  35 and name   HN) (resid  36 and name   HN)  4.69  0.54  0.54
assign (resid  36 and name   HN) (resid  35 and name   HA)  2.22  0.52  0.52
assign (resid  36 and name   HN) (resid  35 and name  HB1)  3.60  0.85  0.85
assign (resid  37 and name   HN) (resid  38 and name  HD2)  3.28  1.35  1.35
assign (resid  37 and name   HN) (resid  38 and name   HN)  2.96  0.50  0.51
assign (resid  38 and name   HN) (resid  37 and name  HA*)  3.44  1.06  1.06
assign (resid  39 and name   HN) (resid  38 and name   HA)  2.54  0.56  0.55
assign (resid  39 and name   HN) (resid  38 and name  HB1)  3.93  0.53  0.52
assign (resid  39 and name   HN) (resid  38 and name  HB2)  2.68  0.59  0.59
assign (resid  39 and name   HN) (resid  38 and name  HD1)  3.80  0.52  0.52
assign (resid  40 and name   HN) (resid  39 and name   HA)  2.33  0.53  0.53
assign (resid  40 and name   HN) (resid  39 and name   HB)  4.08  0.58  0.58
assign (resid  40 and name   HN) (resid  39 and name HG1*)  4.09  1.03  1.04
assign (resid  40 and name   HN) (resid  39 and name HG2*)  3.21  1.05  1.06
assign (resid  41 and name   HN) (resid  40 and name  HA1)  3.05  0.56  0.56
assign (resid  41 and name   HN) (resid  40 and name  HA2)  2.50  0.53  0.53
assign (resid  41 and name   HN) (resid  40 and name   HN)  4.07  0.52  0.51
assign (resid  41 and name   HN) (resid  42 and name   HN)  2.56  0.51  0.51
assign (resid  42 and name   HN) (resid  41 and name   HA)  3.50  0.50  0.50
assign (resid  42 and name   HN) (resid  41 and name  HB*)  3.42  1.13  1.13
assign (resid  42 and name   HN) (resid  43 and name   HA)  4.19  1.09  1.08
assign (resid  42 and name   HN) (resid  43 and name   HN)  2.65  0.50  0.59
assign (resid  43 and name   HN) (resid  42 and name   HA)  3.20  0.52  0.52
assign (resid  44 and name   HN) (resid  43 and name   HA)  2.80  0.53  0.52
assign (resid  44 and name   HN) (resid  43 and name   HN)  2.88  0.55  0.54
assign (resid  44 and name   HN) (resid  45 and name   HN)  2.35  0.56  0.56
assign (resid  45 and name   HN) (resid  44 and name   HA)  3.51  0.54  0.54
assign (resid  45 and name   HN) (resid  44 and name  HG*)  3.39  1.48  1.48
assign (resid  46 and name   HN) (resid  45 and name  HB*)  4.08  1.86  1.87
assign (resid  46 and name   HN) (resid  45 and name   HA)  2.37  0.57  0.58
assign (resid  46 and name   HN) (resid  45 and name  HG*)  3.67  1.13  1.13
assign (resid  46 and name   HN) (resid  47 and name   HN)  4.34  0.68  0.68
assign (resid  47 and name   HN) (resid  48 and name   HN)  3.23  0.56  0.56
assign (resid  47 and name   HN) (resid  46 and name   HA)  2.34  0.52  0.52
assign (resid  47 and name   HN) (resid  46 and name   HB)  3.25  0.83  0.83
assign (resid  47 and name   HN) (resid  46 and name HG2*)  3.59  1.15  1.15
assign (resid  48 and name   HN) (resid  47 and name   HA)  3.02  0.62  0.62
assign (resid  48 and name   HN) (resid  47 and name  HB2)  4.01  1.09  1.09
assign (resid  49 and name   HN) (resid  48 and name   HA)  2.85  0.71  0.71
assign (resid  49 and name   HN) (resid  48 and name HD2*)  4.38  1.42  1.42
assign (resid  49 and name   HN) (resid  50 and name   HN)  3.17  0.81  0.81
assign (resid  50 and name   HN) (resid  49 and name   HA)  3.58  1.70  1.70
assign (resid  50 and name   HN) (resid  49 and name  HB2)  3.19  0.82  0.82
assign (resid  50 and name   HN) (resid  49 and name  HB1)  3.60  1.52  1.52

!medium-range NOEs
assign (resid   8 and name  HB1) (resid  12 and name  HB2)  3.52  1.48  1.48
assign (resid   9 and name  HD*) (resid  12 and name  HB2)  2.81  1.11  1.11
assign (resid  11 and name   HN) (resid  13 and name   HN)  4.00  1.14  1.13
assign (resid  12 and name  HD1) (resid   9 and name  HB2)  3.35  1.40  1.40
assign (resid  13 and name   HN) (resid  10 and name   HA)  3.52  0.72  0.72
assign (resid  14 and name   HN) (resid  12 and name  HD2)  4.36  0.79  0.70
assign (resid  15 and name   HN) (resid  13 and name   HA)  3.11  0.57  0.57
assign (resid  16 and name   HN) (resid  14 and name   HA)  4.01  0.67  0.67
assign (resid  23 and name  HE1) (resid  25 and name   HA)  3.19  0.62  0.62
assign (resid  23 and name  HD1) (resid  25 and name   HB)  4.44  1.44  1.44
assign (resid  23 and name  HD1) (resid  25 and name   HA)  3.12  0.50  0.50
assign (resid  23 and name  HD1) (resid  25 and name HG2*)  4.39  1.34  1.35
assign (resid  27 and name   HN) (resid  24 and name HG1*)  2.79  0.77  0.78
assign (resid  28 and name   HN) (resid  25 and name   HA)  4.42  0.76  0.77
assign (resid  31 and name   HN) (resid  29 and name HG2*)  4.23  1.59  1.59
assign (resid  31 and name  HB*) (resid  29 and name HG2*)  4.07  1.88  1.88
assign (resid  38 and name  HD2) (resid  36 and name   HA)  3.89  1.05  1.05
assign (resid  38 and name   HN) (resid  36 and name   HA)  3.56  0.54  0.55
assign (resid  38 and name  HD1) (resid  35 and name  HB2)  4.15  1.01  1.01
assign (resid  42 and name   HN) (resid  40 and name  HA2)  4.23  1.03  1.03
assign (resid  42 and name   HN) (resid  40 and name  HA1)  3.53  0.53  0.53
assign (resid  48 and name   HN) (resid  46 and name HG2*)  3.56  1.43  1.44

!long-range NOEs
assign (resid   5 and name  HE1) (resid  24 and name HG1*)  3.35  1.65  1.65
assign (resid   5 and name  HE1) (resid  24 and name HG2*)  3.79  2.09  2.09
assign (resid   5 and name  HE1) (resid  24 and name   HA)  3.44  1.44  1.44
assign (resid   5 and name   HA) (resid  24 and name   HA)  3.71  0.62  0.62
assign (resid   5 and name  HD1) (resid  24 and name   HA)  2.85  0.52  0.52
assign (resid   5 and name  HD1) (resid  24 and name HG2*)  2.91  1.00  1.00
assign (resid   5 and name  HD1) (resid  24 and name HG1*)  3.73  1.71  1.71
assign (resid   7 and name   HA) (resid  22 and name  HG*)  3.64  1.62  1.62
assign (resid  15 and name  HE2) (resid  21 and name  HB1)  2.40  0.56  0.56
assign (resid  15 and name  HE1) (resid  23 and name  HD2)  4.24  0.69  0.69
assign (resid  15 and name  HD2) (resid  32 and name  HB2)  2.77  0.87  0.87
assign (resid  19 and name  HA2) (resid  35 and name  HB2)  3.88  0.68  0.69
assign (resid  20 and name   HA) (resid   8 and name  HB1)  3.69  1.56  1.56
assign (resid  20 and name   HA) (resid   8 and name  HB2)  4.39  1.06  1.06
assign (resid  21 and name  HB2) (resid  32 and name  HB2)  3.47  1.46  1.46
assign (resid  23 and name   HA) (resid  30 and name   HA)  2.38  0.54  0.55
assign (resid  23 and name  HD2) (resid  30 and name  HB1)  2.88  0.54  0.55
assign (resid  23 and name  HD2) (resid  30 and name   HA)  3.58  0.74  0.75
assign (resid  23 and name  HE1) (resid  28 and name   HA)  2.98  1.04  1.03
assign (resid  24 and name   HA) (resid   5 and name  HB2)  3.57  1.51  1.50
assign (resid  32 and name   HA) (resid  21 and name   HA)  2.14  0.51  0.51
assign (resid  34 and name   HA) (resid  19 and name  HA1)  2.08  0.58  0.59
assign (resid  34 and name   HA) (resid  19 and name  HA2)  2.06  0.57  0.57
assign (resid  38 and name   HA) (resid  18 and name  HG*)  3.92  1.15  1.15
assign (resid  38 and name   HA) (resid  46 and name   HA)  2.25  0.51  0.51
assign (resid  38 and name  HD1) (resid  43 and name   HA)  2.08  0.53  0.53
assign (resid  38 and name  HD1) (resid  43 and name  HB1)  2.09  0.59  0.50
assign (resid  38 and name  HD1) (resid  18 and name  HB*)  3.98  1.16  1.16
assign (resid  38 and name  HD1) (resid  18 and name  HD*)  3.61  1.04  1.04
assign (resid  38 and name  HD1) (resid  18 and name  HG*)  3.71  1.07  1.08
assign (resid  38 and name  HE1) (resid  34 and name  HB1)  2.67  0.80  0.80
assign (resid  38 and name  HE1) (resid  43 and name   HA)  2.58  0.50  0.50
assign (resid  38 and name  HE1) (resid  19 and name  HA1)  4.60  1.03  1.03
assign (resid  38 and name  HE2) (resid  34 and name  HB1)  3.73  0.76  0.76
assign (resid  38 and name  HD1) (resid  34 and name  HB1)  3.33  0.76  0.76
assign (resid  42 and name   HA) (resid  16 and name   HA)  3.86  0.75  0.75
assign (resid  43 and name  HB2) (resid  17 and name   HB)  3.26  1.36  1.37
assign (resid  44 and name   HA) (resid  17 and name   HB)  2.92  0.57  0.56
assign (resid  44 and name   HA) (resid  17 and name HG2*)  3.56  1.64  1.64
assign (resid  44 and name   HA) (resid  17 and name HD1*)  4.16  1.93  1.92
assign (resid   6 and name   HN) (resid  23 and name   HN)  4.30  1.01  1.01
assign (resid   6 and name   HN) (resid  22 and name   HA)  4.20  1.01  1.01
assign (resid  17 and name   HN) (resid  43 and name  HB2)  2.41  0.72  0.72
assign (resid  18 and name   HN) (resid  43 and name  HB1)  3.14  0.85  0.85
assign (resid  18 and name   HN) (resid  43 and name  HB2)  2.14  0.85  0.85
assign (resid  20 and name   HN) (resid  34 and name   HA)  3.06  0.57  0.57
assign (resid  20 and name   HN) (resid  33 and name   HB)  3.59  0.70  0.70
assign (resid  21 and name   HN) (resid  13 and name  HG*)  3.73  1.65  1.65
assign (resid  22 and name   HN) (resid  32 and name   HA)  3.05  0.52  0.53
assign (resid  22 and name   HN) (resid  31 and name   HN)  3.57  0.53  0.53
assign (resid  24 and name   HN) (resid  29 and name HG2*)  3.21  1.45  1.45
assign (resid  24 and name   HN) (resid  30 and name   HA)  3.68  0.54  0.55
assign (resid  24 and name   HN) (resid  29 and name   HN)  2.67  0.59  0.58
assign (resid  25 and name   HN) (resid   5 and name   HA)  4.55  0.74  0.74
assign (resid  28 and name   HN) (resid  24 and name HG1*)  4.67  1.49  1.50
assign (resid  29 and name   HN) (resid  24 and name   HB)  2.47  0.68  0.69
assign (resid  29 and name   HN) (resid  24 and name HG1*)  4.71  1.29  1.29
assign (resid  29 and name   HN) (resid  24 and name HG2*)  4.63  1.26  1.27
assign (resid  31 and name   HN) (resid  23 and name   HA)  3.19  0.56  0.56
assign (resid  31 and name   HN) (resid  22 and name  HB*)  4.05  1.84  1.84
assign (resid  33 and name   HN) (resid  21 and name   HA)  2.44  0.52  0.52
assign (resid  33 and name   HN) (resid  20 and name   HN)  3.63  1.89  1.89
assign (resid  35 and name   HN) (resid  19 and name  HA1)  3.48  0.74  0.74
assign (resid  35 and name   HN) (resid  19 and name  HA2)  2.48  0.74  0.74
assign (resid  35 and name   HN) (resid  20 and name   HN)  3.94  0.78  0.78
assign (resid  39 and name   HN) (resid  43 and name   HA)  3.81  1.07  1.07
assign (resid  39 and name   HN) (resid  47 and name  HB2)  4.29  0.88  0.88
assign (resid  39 and name   HN) (resid  45 and name   HN)  3.09  0.80  0.80
assign (resid  39 and name   HN) (resid  46 and name   HA)  3.12  0.65  0.64
assign (resid  44 and name   HN) (resid  18 and name  HD*)  4.42  2.08  2.08
assign (resid  44 and name   HN) (resid  17 and name   HB)  4.49  0.88  0.88
assign (resid  45 and name   HN) (resid  18 and name  HD*)  3.42  1.00  1.00
assign (resid  45 and name   HN) (resid  39 and name   HB)  3.94  0.72  0.72
assign (resid  47 and name   HN) (resid  39 and name HD1*)  3.95  1.31  1.30
assign (resid  47 and name   HN) (resid  38 and name   HA)  2.28  0.54  0.55

set message=on echo=on end

set message=off echo=off end
restraints dihedral reset
!! restraints 1 C (kcal/molrad), 2 angle, 3 angle range, 4 exponent

!we define the dihedral restraints as follows
!for CSI alpha
!    phi   1.0  -60.0   30.0 2
!for 3J > 12.0 Hz
!    psi   1.0  -120.0   30.0 2
!for CSI beta  or 3J > 10.0 Hz
!    psi   1.0  -120.0   40.0 2

assign (resid 4 and name    C) (resid 5 and name    N)
       (resid 5 and name   CA) (resid 5 and name    C)  1.0  -120.0   30.0 2
assign (resid 5 and name    C) (resid 6 and name    N)
       (resid 6 and name   CA) (resid 6 and name    C)  1.0  -120.0   30.0 2
assign (resid 6 and name    C) (resid 7 and name    N)
       (resid 7 and name   CA) (resid 7 and name    C)  1.0  -120.0   40.0 2
assign (resid 7 and name    C) (resid 8 and name    N)
       (resid 8 and name   CA) (resid 8 and name    C)  1.0  -60.0   30.0 2
assign (resid 9 and name    C) (resid 10 and name    N)
       (resid 10 and name   CA) (resid 10 and name    C)  1.0  -60.0   30.0 2
assign (resid 10 and name    C) (resid 11 and name    N)
       (resid 11 and name   CA) (resid 11 and name    C)  1.0  -60.0   30.0 2
assign (resid 11 and name    C) (resid 12 and name    N)
       (resid 12 and name   CA) (resid 12 and name    C)  1.0  -120.0   30.0 2
assign (resid 12 and name    C) (resid 13 and name    N)
       (resid 13 and name   CA) (resid 13 and name    C)  1.0  -60.0   30.0 2
assign (resid 13 and name    C) (resid 14 and name    N)
       (resid 14 and name   CA) (resid 14 and name    C)  1.0  -120.0   30.0 2
assign (resid 14 and name    C) (resid 15 and name    N)
       (resid 15 and name   CA) (resid 15 and name    C)  1.0  -60.0   30.0 2
assign (resid 15 and name    C) (resid 16 and name    N)
       (resid 16 and name   CA) (resid 16 and name    C)  1.0  -120.0   40.0 2
assign (resid 17 and name    C) (resid 18 and name    N)
       (resid 18 and name   CA) (resid 18 and name    C)  1.0  -120.0   30.0 2
assign (resid 18 and name    C) (resid 19 and name    N)
       (resid 19 and name   CA) (resid 19 and name    C)  1.0  -120.0   40.0 2
assign (resid 19 and name    C) (resid 20 and name    N)
       (resid 20 and name   CA) (resid 20 and name    C)  1.0  -120.0   30.0 2
assign (resid 20 and name    C) (resid 21 and name    N)
       (resid 21 and name   CA) (resid 21 and name    C)  1.0  -120.0   40.0 2
assign (resid 21 and name    C) (resid 22 and name    N)
       (resid 22 and name   CA) (resid 22 and name    C)  1.0  -120.0   30.0 2
assign (resid 22 and name    C) (resid 23 and name    N)
       (resid 23 and name   CA) (resid 23 and name    C)  1.0  -120.0   30.0 2
assign (resid 23 and name    C) (resid 24 and name    N)
       (resid 24 and name   CA) (resid 24 and name    C)  1.0  -120.0   40.0 2
assign (resid 24 and name    C) (resid 25 and name    N)
       (resid 25 and name   CA) (resid 25 and name    C)  1.0  -60.0   30.0 2
assign (resid 25 and name    C) (resid 26 and name    N)
       (resid 26 and name   CA) (resid 26 and name    C)  1.0  -60.0   30.0 2
assign (resid 26 and name    C) (resid 27 and name    N)
       (resid 27 and name   CA) (resid 27 and name    C)  1.0  -120.0   30.0 2
assign (resid 27 and name    C) (resid 28 and name    N)
       (resid 28 and name   CA) (resid 28 and name    C)  1.0  -60.0   30.0 2
assign (resid 28 and name    C) (resid 29 and name    N)
       (resid 29 and name   CA) (resid 29 and name    C)  1.0  -120.0   30.0 2
assign (resid 30 and name    C) (resid 31 and name    N)
       (resid 31 and name   CA) (resid 31 and name    C)  1.0  -120.0   30.0 2
assign (resid 31 and name    C) (resid 32 and name    N)
       (resid 32 and name   CA) (resid 32 and name    C)  1.0  -120.0   30.0 2
assign (resid 32 and name    C) (resid 33 and name    N)
       (resid 33 and name   CA) (resid 33 and name    C)  1.0  -120.0   30.0 2
assign (resid 33 and name    C) (resid 34 and name    N)
       (resid 34 and name   CA) (resid 34 and name    C)  1.0  -120.0   40.0 2
assign (resid 34 and name    C) (resid 35 and name    N)
       (resid 35 and name   CA) (resid 35 and name    C)  1.0  -60.0   30.0 2
assign (resid 35 and name    C) (resid 36 and name    N)
       (resid 36 and name   CA) (resid 36 and name    C)  1.0  -60.0   30.0 2
assign (resid 36 and name    C) (resid 37 and name    N)
       (resid 37 and name   CA) (resid 37 and name    C)  1.0  -60.0   30.0 2
assign (resid 37 and name    C) (resid 38 and name    N)
       (resid 38 and name   CA) (resid 38 and name    C)  1.0  -120.0   30.0 2
assign (resid 38 and name    C) (resid 39 and name    N)
       (resid 39 and name   CA) (resid 39 and name    C)  1.0  -120.0   30.0 2
assign (resid 40 and name    C) (resid 41 and name    N)
       (resid 41 and name   CA) (resid 41 and name    C)  1.0  -60.0   30.0 2
assign (resid 41 and name    C) (resid 42 and name    N)
       (resid 42 and name   CA) (resid 42 and name    C)  1.0  -120.0   30.0 2
assign (resid 43 and name    C) (resid 44 and name    N)
       (resid 44 and name   CA) (resid 44 and name    C)  1.0  -120.0   30.0 2
assign (resid 44 and name    C) (resid 45 and name    N)
       (resid 45 and name   CA) (resid 45 and name    C)  1.0  -120.0   40.0 2
assign (resid 45 and name    C) (resid 46 and name    N)
       (resid 46 and name   CA) (resid 46 and name    C)  1.0  -120.0   30.0 2
assign (resid 46 and name    C) (resid 47 and name    N)
       (resid 47 and name   CA) (resid 47 and name    C)  1.0  -120.0   30.0 2
assign (resid 47 and name    C) (resid 48 and name    N)
       (resid 48 and name   CA) (resid 48 and name    C)  1.0  -120.0   40.0 2
assign (resid 48 and name    C) (resid 49 and name    N)
       (resid 49 and name   CA) (resid 49 and name    C)  1.0  -60.0   30.0 2
assign (resid 49 and name    C) (resid 50 and name    N)
       (resid 50 and name   CA) (resid 50 and name    C)  1.0  -60.0   30.0 2

  Entry H atom name         Submitted Coord H atom name
    1   1H    ARG   1          HT1       ARG   1  -9.467   4.186 -16.305
    2   2H    ARG   1          HT2       ARG   1  -8.403   3.769 -17.562
    3   3H    ARG   1          HT3       ARG   1 -10.058   3.979 -17.882
    4    HA   ARG   1           HA       ARG   1  -8.874   5.919 -18.656
    5   1HB   ARG   1          HB2       ARG   1 -10.791   5.881 -16.391
    6   2HB   ARG   1          HB1       ARG   1 -10.017   7.436 -16.690
    7   1HG   ARG   1          HG2       ARG   1 -11.246   5.834 -18.936
    8   2HG   ARG   1          HG1       ARG   1 -12.210   6.945 -17.964
    9   1HD   ARG   1          HD2       ARG   1  -9.625   7.856 -19.245
   10   2HD   ARG   1          HD1       ARG   1 -11.159   7.895 -20.135
   11    HE   ARG   1           HE       ARG   1 -11.181   9.106 -17.432
   12   1HH1  ARG   1          HH21      ARG   1  -9.452  10.656 -19.429
   13   2HH1  ARG   1          HH22      ARG   1 -10.601  11.794 -20.048
   14   1HH2  ARG   1          HH11      ARG   1 -13.365  10.066 -18.837
   15   2HH2  ARG   1          HH12      ARG   1 -12.822  11.459 -19.712
   16    H    LYS   2           HN       LYS   2  -8.661   5.920 -15.063
   17    HA   LYS   2           HA       LYS   2  -5.796   6.763 -15.286
   18   1HB   LYS   2          HB2       LYS   2  -8.154   8.186 -14.105
   19   2HB   LYS   2          HB1       LYS   2  -6.604   8.342 -13.279
   20   1HG   LYS   2          HG2       LYS   2  -6.175  10.003 -14.759
   21   2HG   LYS   2          HG1       LYS   2  -5.901   8.709 -15.925
   22   1HD   LYS   2          HD2       LYS   2  -7.484  10.047 -17.021
   23   2HD   LYS   2          HD1       LYS   2  -8.490   8.807 -16.272
   24   1HE   LYS   2          HE2       LYS   2  -9.336  10.267 -14.666
   25   2HE   LYS   2          HE1       LYS   2  -7.902  11.311 -14.714
   26   1HZ   LYS   2          HZ1       LYS   2  -8.506  11.970 -16.969
   27   2HZ   LYS   2          HZ2       LYS   2  -9.752  12.348 -15.878
   28   3HZ   LYS   2          HZ3       LYS   2  -9.895  10.999 -16.900
   29    H    GLY   3           HN       GLY   3  -8.350   6.068 -12.849
   30   1HA   GLY   3          HA2       GLY   3  -6.998   3.759 -11.786
   31   2HA   GLY   3          HA1       GLY   3  -6.685   5.167 -10.769
   32    H    HIS   4           HN       HIS   4  -9.397   3.411 -12.305
   33    HA   HIS   4           HA       HIS   4 -11.204   4.390 -10.137
   34   1HB   HIS   4          HB2       HIS   4 -11.495   4.413 -12.810
   35   2HB   HIS   4          HB1       HIS   4 -12.140   2.804 -12.494
   36    HD1  HIS   4           HD1      HIS   4 -13.535   5.836 -13.127
   37    HD2  HIS   4           HD2      HIS   4 -13.871   3.374  -9.779
   38    HE1  HIS   4           HE1      HIS   4 -15.684   6.499 -11.962
   39    H    PHE   5           HN       PHE   5  -9.776   2.691  -8.829
   40    HA   PHE   5           HA       PHE   5 -11.087  -0.008  -9.036
   41   1HB   PHE   5          HB2       PHE   5  -8.358   0.723  -7.913
   42   2HB   PHE   5          HB1       PHE   5  -8.983  -0.903  -8.178
   43    HD1  PHE   5           HD1      PHE   5  -9.759  -1.440 -10.644
   44    HD2  PHE   5           HD2      PHE   5  -7.064   1.725  -9.572
   45    HE1  PHE   5           HE1      PHE   5  -8.897  -1.390 -12.967
   46    HE2  PHE   5           HE2      PHE   5  -6.198   1.776 -11.897
   47    HZ   PHE   5           HZ       PHE   5  -7.115   0.218 -13.595
   48    H    SER   6           HN       SER   6 -10.072  -0.895  -6.491
   49    HA   SER   6           HA       SER   6 -11.716   0.805  -4.642
   50   1HB   SER   6          HB2       SER   6 -11.045  -2.154  -4.678
   51   2HB   SER   6          HB1       SER   6 -11.946  -1.368  -3.387
   52    HG   SER   6           HG       SER   6 -13.630  -1.168  -4.673
   53    H    ARG   7           HN       ARG   7 -10.574   1.850  -3.076
   54    HA   ARG   7           HA       ARG   7  -7.715   1.344  -2.686
   55   1HB   ARG   7          HB2       ARG   7  -9.089   3.558  -2.654
   56   2HB   ARG   7          HB1       ARG   7  -9.499   3.103  -1.000
   57   1HG   ARG   7          HG2       ARG   7  -7.403   3.543  -0.226
   58   2HG   ARG   7          HG1       ARG   7  -6.628   2.871  -1.661
   59   1HD   ARG   7          HD2       ARG   7  -6.135   5.162  -1.877
   60   2HD   ARG   7          HD1       ARG   7  -7.622   5.030  -2.837
   61    HE   ARG   7           HE       ARG   7  -8.756   5.562  -0.506
   62   1HH1  ARG   7          HH21      ARG   7  -6.345   6.270   0.983
   63   2HH1  ARG   7          HH22      ARG   7  -6.167   7.967   0.688
   64   1HH2  ARG   7          HH11      ARG   7  -8.290   7.980  -2.067
   65   2HH2  ARG   7          HH12      ARG   7  -7.272   8.939  -1.044
   66    H    CYS   8           HN       CYS   8  -6.767   0.332  -0.902
   67    HA   CYS   8           HA       CYS   8  -8.455  -1.440   0.708
   68   1HB   CYS   8          HB2       CYS   8  -5.509  -0.851   0.424
   69   2HB   CYS   8          HB1       CYS   8  -6.095  -1.931   1.687
   70    HG   CYS   8           HG       CYS   8  -7.052  -3.512  -0.159
   71    HA   PRO   9           HA       PRO   9  -8.830   1.642   3.934
   72   1HB   PRO   9          HB2       PRO   9 -10.398   0.146   5.600
   73   2HB   PRO   9          HB1       PRO   9 -11.027   0.959   4.154
   74   1HG   PRO   9          HG2       PRO   9 -10.358  -1.900   4.577
   75   2HG   PRO   9          HG1       PRO   9 -11.647  -1.171   3.610
   76   1HD   PRO   9          HD2       PRO   9  -9.299  -2.187   2.585
   77   2HD   PRO   9          HD1       PRO   9 -10.327  -0.990   1.769
   78    H    LYS  10           HN       LYS  10  -8.053   1.856   6.148
   79    HA   LYS  10           HA       LYS  10  -5.673   0.438   6.813
   80   1HB   LYS  10          HB2       LYS  10  -7.567   2.340   8.105
   81   2HB   LYS  10          HB1       LYS  10  -6.478   1.467   9.184
   82   1HG   LYS  10          HG2       LYS  10  -4.558   2.185   7.745
   83   2HG   LYS  10          HG1       LYS  10  -5.681   3.167   6.804
   84   1HD   LYS  10          HD2       LYS  10  -5.914   4.734   8.458
   85   2HD   LYS  10          HD1       LYS  10  -5.777   3.541   9.750
   86   1HE   LYS  10          HE2       LYS  10  -3.373   3.452   9.526
   87   2HE   LYS  10          HE1       LYS  10  -3.424   4.428   8.044
   88   1HZ   LYS  10          HZ1       LYS  10  -4.381   5.311  10.720
   89   2HZ   LYS  10          HZ2       LYS  10  -4.414   6.238   9.296
   90   3HZ   LYS  10          HZ3       LYS  10  -2.928   5.798   9.992
   91    H    GLN  11           HN       GLN  11  -9.054  -0.147   7.731
   92    HA   GLN  11           HA       GLN  11  -8.658  -2.027   9.839
   93   1HB   GLN  11          HB2       GLN  11 -10.768  -0.817   8.958
   94   2HB   GLN  11          HB1       GLN  11 -10.869  -2.121   7.775
   95   1HG   GLN  11          HG2       GLN  11 -10.740  -3.739   9.748
   96   2HG   GLN  11          HG1       GLN  11 -11.001  -2.340  10.790
   97   1HE2  GLN  11          HE21      GLN  11 -13.094  -1.166  10.542
   98   2HE2  GLN  11          HE22      GLN  11 -14.430  -1.951   9.849
   99    H    TYR  12           HN       TYR  12  -8.595  -2.434   6.302
  100    HA   TYR  12           HA       TYR  12  -8.191  -5.376   6.635
  101   1HB   TYR  12          HB2       TYR  12  -9.197  -3.514   4.542
  102   2HB   TYR  12          HB1       TYR  12  -8.357  -4.956   3.970
  103    HD1  TYR  12           HD1      TYR  12 -11.442  -3.655   5.243
  104    HD2  TYR  12           HD2      TYR  12  -9.073  -7.228   4.978
  105    HE1  TYR  12           HE1      TYR  12 -13.456  -5.023   5.714
  106    HE2  TYR  12           HE2      TYR  12 -11.087  -8.598   5.448
  107    HH   TYR  12           HH       TYR  12 -13.583  -7.781   6.825
  108    H    LYS  13           HN       LYS  13  -6.226  -2.702   6.595
  109    HA   LYS  13           HA       LYS  13  -4.182  -3.750   4.726
  110   1HB   LYS  13          HB2       LYS  13  -4.808  -1.254   6.202
  111   2HB   LYS  13          HB1       LYS  13  -3.089  -1.590   6.003
  112   1HG   LYS  13          HG2       LYS  13  -3.198  -1.496   3.676
  113   2HG   LYS  13          HG1       LYS  13  -4.920  -1.872   3.641
  114   1HD   LYS  13          HD2       LYS  13  -4.718   0.457   3.095
  115   2HD   LYS  13          HD1       LYS  13  -5.324   0.378   4.749
  116   1HE   LYS  13          HE2       LYS  13  -3.070   0.780   5.635
  117   2HE   LYS  13          HE1       LYS  13  -2.406   0.771   3.990
  118   1HZ   LYS  13          HZ1       LYS  13  -3.844   2.607   3.409
  119   2HZ   LYS  13          HZ2       LYS  13  -2.902   3.033   4.757
  120   3HZ   LYS  13          HZ3       LYS  13  -4.534   2.609   4.959
  121    H    HIS  14           HN       HIS  14  -4.521  -5.676   6.643
  122    HA   HIS  14           HA       HIS  14  -2.690  -5.241   8.919
  123   1HB   HIS  14          HB2       HIS  14  -4.417  -7.478   7.853
  124   2HB   HIS  14          HB1       HIS  14  -3.259  -7.785   9.146
  125    HD1  HIS  14           HD1      HIS  14  -6.664  -7.178   8.882
  126    HD2  HIS  14           HD2      HIS  14  -3.690  -5.354  11.164
  127    HE1  HIS  14           HE1      HIS  14  -7.842  -6.027  10.805
  128    H    TYR  15           HN       TYR  15  -2.497  -6.396   5.661
  129    HA   TYR  15           HA       TYR  15  -0.069  -8.002   6.051
  130   1HB   TYR  15          HB2       TYR  15  -0.127  -7.892   3.466
  131   2HB   TYR  15          HB1       TYR  15  -1.476  -8.695   4.259
  132    HD1  TYR  15           HD1      TYR  15  -3.652  -8.075   3.689
  133    HD2  TYR  15           HD2      TYR  15  -0.450  -5.287   3.035
  134    HE1  TYR  15           HE1      TYR  15  -5.239  -6.505   2.610
  135    HE2  TYR  15           HE2      TYR  15  -2.038  -3.716   1.962
  136    HH   TYR  15           HH       TYR  15  -5.067  -3.643   2.327
  137    H    CYS  16           HN       CYS  16  -0.774  -4.636   5.806
  138    HA   CYS  16           HA       CYS  16   2.130  -4.053   5.430
  139   1HB   CYS  16          HB2       CYS  16  -0.174  -3.305   3.670
  140   2HB   CYS  16          HB1       CYS  16   1.102  -2.109   3.899
  141    HG   CYS  16           HG       CYS  16   1.777  -4.993   2.889
  142    H    ILE  17           HN       ILE  17   2.598  -2.912   7.277
  143    HA   ILE  17           HA       ILE  17   0.595  -1.466   8.805
  144    HB   ILE  17           HB       ILE  17   3.620  -1.641   8.867
  145   1HG1  ILE  17          HG12      ILE  17   2.466  -3.721   9.431
  146   2HG1  ILE  17          HG11      ILE  17   3.172  -3.027  10.888
  147   1HG2  ILE  17          HG21      ILE  17   3.280  -0.713  11.249
  148   2HG2  ILE  17          HG22      ILE  17   1.707  -0.162  10.672
  149   3HG2  ILE  17          HG23      ILE  17   3.183   0.437   9.916
  150   1HD1  ILE  17          HD11      ILE  17   0.286  -3.177  10.070
  151   2HD1  ILE  17          HD12      ILE  17   0.815  -1.872  11.132
  152   3HD1  ILE  17          HD13      ILE  17   1.022  -3.552  11.628
  153    H    LYS  18           HN       LYS  18   3.590  -0.180   7.243
  154    HA   LYS  18           HA       LYS  18   2.144   2.414   6.873
  155   1HB   LYS  18          HB2       LYS  18   4.351   3.408   6.860
  156   2HB   LYS  18          HB1       LYS  18   4.293   2.269   8.201
  157   1HG   LYS  18          HG2       LYS  18   5.247   0.581   6.404
  158   2HG   LYS  18          HG1       LYS  18   5.769   2.056   5.597
  159   1HD   LYS  18          HD2       LYS  18   6.385   1.374   8.487
  160   2HD   LYS  18          HD1       LYS  18   7.499   1.125   7.143
  161   1HE   LYS  18          HE2       LYS  18   8.169   3.282   7.298
  162   2HE   LYS  18          HE1       LYS  18   6.505   3.823   7.008
  163   1HZ   LYS  18          HZ1       LYS  18   7.270   4.539   9.191
  164   2HZ   LYS  18          HZ2       LYS  18   7.609   2.931   9.624
  165   3HZ   LYS  18          HZ3       LYS  18   6.005   3.420   9.345
  166    H    GLY  19           HN       GLY  19   1.268   0.644   5.051
  167   1HA   GLY  19          HA2       GLY  19   2.408   1.668   2.525
  168   2HA   GLY  19          HA1       GLY  19   2.422  -0.084   2.734
  169    H    ARG  20           HN       ARG  20   0.842   1.848   0.935
  170    HA   ARG  20           HA       ARG  20  -1.968   1.341   1.735
  171   1HB   ARG  20          HB2       ARG  20  -0.601   2.723  -0.600
  172   2HB   ARG  20          HB1       ARG  20  -2.351   2.652  -0.406
  173   1HG   ARG  20          HG2       ARG  20  -2.334   4.025   1.482
  174   2HG   ARG  20          HG1       ARG  20  -0.649   3.658   1.857
  175   1HD   ARG  20          HD2       ARG  20   0.078   4.936  -0.137
  176   2HD   ARG  20          HD1       ARG  20  -1.616   5.322  -0.497
  177    HE   ARG  20           HE       ARG  20  -0.685   5.998   2.227
  178   1HH1  ARG  20          HH11      ARG  20   0.792   7.761   0.343
  179   2HH1  ARG  20          HH12      ARG  20  -0.298   9.091   0.133
  180   1HH2  ARG  20          HH21      ARG  20  -3.052   7.373   1.385
  181   2HH2  ARG  20          HH22      ARG  20  -2.482   8.871   0.727
  182    H    CYS  21           HN       CYS  21  -3.367   0.621  -0.363
  183    HA   CYS  21           HA       CYS  21  -2.037  -1.417  -2.026
  184   1HB   CYS  21          HB2       CYS  21  -2.290  -2.763  -0.113
  185   2HB   CYS  21          HB1       CYS  21  -3.813  -2.002   0.336
  186    HG   CYS  21           HG       CYS  21  -3.483  -4.217  -1.816
  187    H    ARG  22           HN       ARG  22  -3.199  -1.754  -3.911
  188    HA   ARG  22           HA       ARG  22  -5.892  -0.447  -4.114
  189   1HB   ARG  22          HB2       ARG  22  -3.757   0.340  -5.413
  190   2HB   ARG  22          HB1       ARG  22  -4.045  -1.083  -6.414
  191   1HG   ARG  22          HG2       ARG  22  -5.767  -0.089  -7.481
  192   2HG   ARG  22          HG1       ARG  22  -6.505   0.407  -5.959
  193   1HD   ARG  22          HD2       ARG  22  -5.995   2.502  -6.825
  194   2HD   ARG  22          HD1       ARG  22  -4.461   2.164  -6.001
  195    HE   ARG  22           HE       ARG  22  -4.282   0.972  -8.560
  196   1HH1  ARG  22          HH21      ARG  22  -2.249   2.910  -7.646
  197   2HH1  ARG  22          HH22      ARG  22  -2.493   4.260  -8.703
  198   1HH2  ARG  22          HH11      ARG  22  -5.650   3.228  -9.727
  199   2HH2  ARG  22          HH12      ARG  22  -4.425   4.440  -9.885
  200    H    PHE  23           HN       PHE  23  -7.420  -2.058  -3.988
  201    HA   PHE  23           HA       PHE  23  -6.846  -4.739  -5.153
  202   1HB   PHE  23          HB2       PHE  23  -7.870  -4.097  -2.795
  203   2HB   PHE  23          HB1       PHE  23  -9.369  -3.955  -3.713
  204    HD1  PHE  23           HD1      PHE  23  -9.508  -6.020  -5.592
  205    HD2  PHE  23           HD2      PHE  23  -7.626  -6.152  -1.728
  206    HE1  PHE  23           HE1      PHE  23  -9.760  -8.485  -5.553
  207    HE2  PHE  23           HE2      PHE  23  -7.882  -8.619  -1.693
  208    HZ   PHE  23           HZ       PHE  23  -8.948  -9.784  -3.605
  209    H    VAL  24           HN       VAL  24  -7.440  -4.992  -7.276
  210    HA   VAL  24           HA       VAL  24  -9.515  -3.264  -8.485
  211    HB   VAL  24           HB       VAL  24  -7.819  -5.528  -9.603
  212   1HG1  VAL  24          HG11      VAL  24  -8.549  -4.924 -11.726
  213   2HG1  VAL  24          HG12      VAL  24  -8.969  -3.286 -11.228
  214   3HG1  VAL  24          HG13      VAL  24 -10.013  -4.636 -10.787
  215   1HG2  VAL  24          HG21      VAL  24  -6.913  -3.076 -10.599
  216   2HG2  VAL  24          HG22      VAL  24  -6.114  -4.056  -9.370
  217   3HG2  VAL  24          HG23      VAL  24  -7.210  -2.761  -8.888
  218    H    VAL  25           HN       VAL  25 -11.629  -3.874  -8.294
  219    HA   VAL  25           HA       VAL  25 -12.407  -6.587  -7.521
  220    HB   VAL  25           HB       VAL  25 -13.955  -4.085  -8.276
  221   1HG1  VAL  25          HG11      VAL  25 -15.404  -5.995  -8.607
  222   2HG1  VAL  25          HG12      VAL  25 -15.843  -5.250  -7.070
  223   3HG1  VAL  25          HG13      VAL  25 -14.872  -6.722  -7.090
  224   1HG2  VAL  25          HG21      VAL  25 -13.154  -5.334  -5.629
  225   2HG2  VAL  25          HG22      VAL  25 -14.316  -4.016  -5.777
  226   3HG2  VAL  25          HG23      VAL  25 -12.638  -3.772  -6.264
  227    H    ALA  26           HN       ALA  26 -13.228  -4.545 -10.395
  228    HA   ALA  26           HA       ALA  26 -14.595  -6.470 -11.927
  229   1HB   ALA  26          HB1       ALA  26 -14.423  -4.144 -12.592
  230   2HB   ALA  26          HB2       ALA  26 -13.696  -5.110 -13.876
  231   3HB   ALA  26          HB3       ALA  26 -12.667  -4.261 -12.722
  232    H    GLU  27           HN       GLU  27 -11.095  -5.739 -12.078
  233    HA   GLU  27           HA       GLU  27 -10.605  -8.464 -13.225
  234   1HB   GLU  27          HB2       GLU  27  -9.772  -5.857 -13.930
  235   2HB   GLU  27          HB1       GLU  27  -8.355  -6.605 -13.193
  236   1HG   GLU  27          HG2       GLU  27  -8.587  -8.543 -14.703
  237   2HG   GLU  27          HG1       GLU  27 -10.005  -7.797 -15.442
  238    H    GLN  28           HN       GLN  28 -10.605  -9.601 -11.221
  239    HA   GLN  28           HA       GLN  28  -9.721  -9.026  -8.709
  240   1HB   GLN  28          HB2       GLN  28 -10.546 -11.219  -9.824
  241   2HB   GLN  28          HB1       GLN  28  -8.835 -11.571 -10.067
  242   1HG   GLN  28          HG2       GLN  28  -8.407 -11.753  -7.788
  243   2HG   GLN  28          HG1       GLN  28  -9.763 -10.714  -7.347
  244   1HE2  GLN  28          HE21      GLN  28  -8.991 -14.000  -8.574
  245   2HE2  GLN  28          HE22      GLN  28 -10.442 -14.704  -8.043
  246    H    THR  29           HN       THR  29  -7.970  -7.572  -8.491
  247    HA   THR  29           HA       THR  29  -5.277  -8.776  -8.917
  248    HB   THR  29           HB       THR  29  -6.198  -6.090 -10.000
  249    HG1  THR  29           HG1      THR  29  -5.349  -8.490 -11.254
  250   1HG2  THR  29          HG21      THR  29  -3.980  -5.677  -9.421
  251   2HG2  THR  29          HG22      THR  29  -3.804  -6.293 -11.063
  252   3HG2  THR  29          HG23      THR  29  -3.493  -7.351  -9.687
  253    HA   PRO  30           HA       PRO  30  -5.575  -6.503  -4.929
  254   1HB   PRO  30          HB2       PRO  30  -4.496  -8.494  -3.394
  255   2HB   PRO  30          HB1       PRO  30  -6.221  -8.416  -3.793
  256   1HG   PRO  30          HG2       PRO  30  -4.105 -10.156  -4.905
  257   2HG   PRO  30          HG1       PRO  30  -5.830 -10.472  -4.681
  258   1HD   PRO  30          HD2       PRO  30  -4.599  -9.815  -7.090
  259   2HD   PRO  30          HD1       PRO  30  -6.341  -9.724  -6.755
  260    H    SER  31           HN       SER  31  -3.892  -5.007  -5.210
  261    HA   SER  31           HA       SER  31  -1.083  -6.082  -5.109
  262   1HB   SER  31          HB2       SER  31  -2.363  -3.846  -6.692
  263   2HB   SER  31          HB1       SER  31  -0.617  -3.965  -6.493
  264    HG   SER  31           HG       SER  31  -2.402  -5.632  -7.866
  265    H    CYS  32           HN       CYS  32   0.047  -5.364  -3.352
  266    HA   CYS  32           HA       CYS  32  -0.992  -2.994  -1.851
  267   1HB   CYS  32          HB2       CYS  32  -0.866  -5.084  -0.607
  268   2HB   CYS  32          HB1       CYS  32   0.806  -5.326  -1.111
  269    HG   CYS  32           HG       CYS  32   0.981  -2.793   0.249
  270    H    VAL  33           HN       VAL  33   0.190  -1.134  -1.911
  271    HA   VAL  33           HA       VAL  33   3.034  -1.264  -2.870
  272    HB   VAL  33           HB       VAL  33   0.901   0.891  -3.102
  273   1HG1  VAL  33          HG11      VAL  33   2.612   1.984  -4.607
  274   2HG1  VAL  33          HG12      VAL  33   3.788   0.806  -4.023
  275   3HG1  VAL  33          HG13      VAL  33   3.061   1.957  -2.902
  276   1HG2  VAL  33          HG21      VAL  33   1.174   0.386  -5.563
  277   2HG2  VAL  33          HG22      VAL  33   0.474  -0.940  -4.634
  278   3HG2  VAL  33          HG23      VAL  33   2.172  -0.996  -5.111
  279    H    CYS  34           HN       CYS  34   4.363  -1.020  -1.103
  280    HA   CYS  34           HA       CYS  34   3.489   0.341   1.338
  281   1HB   CYS  34          HB2       CYS  34   6.083  -0.890   0.372
  282   2HB   CYS  34          HB1       CYS  34   5.880  -0.222   1.990
  283    HG   CYS  34           HG       CYS  34   4.032  -2.541   0.990
  284    H    ASP  35           HN       ASP  35   4.792   2.146   2.301
  285    HA   ASP  35           HA       ASP  35   5.004   4.416   0.583
  286   1HB   ASP  35          HB2       ASP  35   5.734   3.648   3.367
  287   2HB   ASP  35          HB1       ASP  35   6.542   5.076   2.720
  288    H    GLU  36           HN       GLU  36   6.660   5.127  -0.721
  289    HA   GLU  36           HA       GLU  36   8.811   3.546  -1.575
  290   1HB   GLU  36          HB2       GLU  36   7.752   5.803  -2.402
  291   2HB   GLU  36          HB1       GLU  36   9.021   6.545  -1.427
  292   1HG   GLU  36          HG2       GLU  36  10.742   5.356  -2.667
  293   2HG   GLU  36          HG1       GLU  36   9.521   4.454  -3.565
  294    H    GLY  37           HN       GLY  37   8.863   6.030   1.009
  295   1HA   GLY  37          HA2       GLY  37  11.680   5.381   1.625
  296   2HA   GLY  37          HA1       GLY  37  10.738   6.681   2.350
  297    H    TYR  38           HN       TYR  38   9.867   3.204   2.129
  298    HA   TYR  38           HA       TYR  38   9.696   3.202   5.122
  299   1HB   TYR  38          HB2       TYR  38   7.746   2.014   4.872
  300   2HB   TYR  38          HB1       TYR  38   7.755   2.767   3.284
  301    HD1  TYR  38           HD1      TYR  38   7.307  -0.251   4.910
  302    HD2  TYR  38           HD2      TYR  38   9.380   1.394   1.528
  303    HE1  TYR  38           HE1      TYR  38   7.401  -2.501   3.876
  304    HE2  TYR  38           HE2      TYR  38   9.473  -0.859   0.492
  305    HH   TYR  38           HH       TYR  38   7.692  -3.207   1.035
  306    H    ILE  39           HN       ILE  39  10.105   0.967   6.108
  307    HA   ILE  39           HA       ILE  39  12.092  -0.678   4.599
  308    HB   ILE  39           HB       ILE  39  12.482   0.625   7.321
  309   1HG1  ILE  39          HG12      ILE  39  14.088   0.920   4.761
  310   2HG1  ILE  39          HG11      ILE  39  12.860   2.070   5.290
  311   1HG2  ILE  39          HG21      ILE  39  13.454  -1.576   7.420
  312   2HG2  ILE  39          HG22      ILE  39  14.779  -0.445   7.148
  313   3HG2  ILE  39          HG23      ILE  39  14.150  -1.404   5.809
  314   1HD1  ILE  39          HD11      ILE  39  15.609   1.711   6.245
  315   2HD1  ILE  39          HD12      ILE  39  14.426   1.762   7.553
  316   3HD1  ILE  39          HD13      ILE  39  14.535   3.100   6.410
  317    H    GLY  40           HN       GLY  40  12.346  -2.843   5.574
  318   1HA   GLY  40          HA2       GLY  40  11.746  -4.539   7.206
  319   2HA   GLY  40          HA1       GLY  40  10.363  -3.554   7.678
  320    H    ALA  41           HN       ALA  41  10.284  -6.354   6.939
  321    HA   ALA  41           HA       ALA  41   9.284  -6.666   4.226
  322   1HB   ALA  41          HB1       ALA  41  10.330  -8.446   5.626
  323   2HB   ALA  41          HB2       ALA  41   8.735  -8.919   5.043
  324   3HB   ALA  41          HB3       ALA  41   8.940  -8.381   6.710
  325    H    ARG  42           HN       ARG  42   7.726  -6.331   7.436
  326    HA   ARG  42           HA       ARG  42   5.033  -6.301   6.178
  327   1HB   ARG  42          HB2       ARG  42   6.144  -6.361   8.992
  328   2HB   ARG  42          HB1       ARG  42   4.423  -6.123   8.685
  329   1HG   ARG  42          HG2       ARG  42   4.177  -8.251   7.700
  330   2HG   ARG  42          HG1       ARG  42   5.911  -8.420   7.422
  331   1HD   ARG  42          HD2       ARG  42   6.282  -8.561   9.877
  332   2HD   ARG  42          HD1       ARG  42   4.529  -8.455  10.131
  333    HE   ARG  42           HE       ARG  42   5.844 -10.665   8.589
  334   1HH1  ARG  42          HH21      ARG  42   2.954 -10.435   8.055
  335   2HH1  ARG  42          HH22      ARG  42   2.247 -11.439   9.276
  336   1HH2  ARG  42          HH11      ARG  42   5.104 -11.506  11.255
  337   2HH2  ARG  42          HH12      ARG  42   3.467 -12.048  11.092
  338    H    CYS  43           HN       CYS  43   7.104  -4.048   5.883
  339    HA   CYS  43           HA       CYS  43   7.119  -1.705   5.843
  340   1HB   CYS  43          HB2       CYS  43   4.146  -1.975   6.359
  341   2HB   CYS  43          HB1       CYS  43   4.970  -0.738   5.415
  342    HG   CYS  43           HG       CYS  43   4.372  -3.621   4.453
  343    H    GLU  44           HN       GLU  44   8.018  -2.543   8.242
  344    HA   GLU  44           HA       GLU  44   6.431  -1.134  10.351
  345   1HB   GLU  44          HB2       GLU  44   7.509  -3.621  10.281
  346   2HB   GLU  44          HB1       GLU  44   8.855  -2.731  10.995
  347   1HG   GLU  44          HG2       GLU  44   7.482  -1.937  12.800
  348   2HG   GLU  44          HG1       GLU  44   6.013  -2.527  12.020
  349    H    ARG  45           HN       ARG  45   9.829  -1.434   9.195
  350    HA   ARG  45           HA       ARG  45  10.709   0.867  10.787
  351   1HB   ARG  45          HB2       ARG  45  11.901  -0.990   8.727
  352   2HB   ARG  45          HB1       ARG  45  12.797   0.424   9.280
  353   1HG   ARG  45          HG2       ARG  45  12.631  -0.342  11.601
  354   2HG   ARG  45          HG1       ARG  45  11.666  -1.728  11.093
  355   1HD   ARG  45          HD2       ARG  45  13.505  -2.720   9.934
  356   2HD   ARG  45          HD1       ARG  45  14.451  -1.221  10.005
  357    HE   ARG  45           HE       ARG  45  13.814  -2.932  12.375
  358   1HH1  ARG  45          HH11      ARG  45  16.619  -2.881  11.512
  359   2HH1  ARG  45          HH12      ARG  45  17.310  -1.610  12.464
  360   1HH2  ARG  45          HH21      ARG  45  14.239  -0.216  13.310
  361   2HH2  ARG  45          HH22      ARG  45  15.958  -0.096  13.485
  362    H    VAL  46           HN       VAL  46  11.911   2.703   9.559
  363    HA   VAL  46           HA       VAL  46  10.644   3.366   6.943
  364    HB   VAL  46           HB       VAL  46   9.290   4.201   8.925
  365   1HG1  VAL  46          HG11      VAL  46  10.114   6.011  10.254
  366   2HG1  VAL  46          HG12      VAL  46  11.547   6.191   9.242
  367   3HG1  VAL  46          HG13      VAL  46  11.372   4.776  10.279
  368   1HG2  VAL  46          HG21      VAL  46   8.818   6.318   7.893
  369   2HG2  VAL  46          HG22      VAL  46   9.299   5.220   6.601
  370   3HG2  VAL  46          HG23      VAL  46  10.442   6.415   7.212
  371    H    ASP  47           HN       ASP  47  11.802   4.986   5.757
  372    HA   ASP  47           HA       ASP  47  14.615   5.436   6.704
  373   1HB   ASP  47          HB2       ASP  47  13.849   4.023   4.582
  374   2HB   ASP  47          HB1       ASP  47  13.736   5.618   3.838
  375    H    LEU  48           HN       LEU  48  12.431   7.209   7.460
  376    HA   LEU  48           HA       LEU  48  13.480   9.740   6.372
  377   1HB   LEU  48          HB2       LEU  48  11.430   8.502   5.037
  378   2HB   LEU  48          HB1       LEU  48  10.533   9.522   6.163
  379    HG   LEU  48           HG       LEU  48  12.829  10.820   4.811
  380   1HD1  LEU  48          HD11      LEU  48  10.303  10.025   3.329
  381   2HD1  LEU  48          HD12      LEU  48  11.951   9.534   2.936
  382   3HD1  LEU  48          HD13      LEU  48  11.465  11.219   2.750
  383   1HD2  LEU  48          HD21      LEU  48  11.255  12.693   4.754
  384   2HD2  LEU  48          HD22      LEU  48  11.246  11.970   6.362
  385   3HD2  LEU  48          HD23      LEU  48   9.933  11.628   5.235
  386    H    PHE  49           HN       PHE  49  13.857  10.697   8.356
  387    HA   PHE  49           HA       PHE  49  11.933  10.353  10.584
  388   1HB   PHE  49          HB2       PHE  49  14.729  11.314  10.167
  389   2HB   PHE  49          HB1       PHE  49  13.853  11.983  11.544
  390    HD1  PHE  49           HD1      PHE  49  14.959   8.810   9.941
  391    HD2  PHE  49           HD2      PHE  49  13.400  10.670  13.486
  392    HE1  PHE  49           HE1      PHE  49  15.347   6.716  11.211
  393    HE2  PHE  49           HE2      PHE  49  13.789   8.577  14.755
  394    HZ   PHE  49           HZ       PHE  49  14.763   6.600  13.619
  395    H    TYR  50           HN       TYR  50  13.504  13.151   8.949
  396    HA   TYR  50           HA       TYR  50  11.363  14.947   9.932
  397   1HB   TYR  50          HB2       TYR  50  14.014  15.228   8.517
  398   2HB   TYR  50          HB1       TYR  50  12.908  16.598   8.621
  399    HD1  TYR  50           HD1      TYR  50  15.023  14.263  10.542
  400    HD2  TYR  50           HD2      TYR  50  12.410  17.667  10.755
  401    HE1  TYR  50           HE1      TYR  50  15.778  14.697  12.862
  402    HE2  TYR  50           HE2      TYR  50  13.166  18.101  13.076
  403    HH   TYR  50           HH       TYR  50  14.387  16.160  15.007