Content for NMR-STAR saveframe, "heteronucl_NOEs_2"
save_heteronucl_NOEs_2
_Heteronucl_NOE_list.Sf_category heteronucl_NOEs
_Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_2
_Heteronucl_NOE_list.Entry_ID 50285
_Heteronucl_NOE_list.ID 2
_Heteronucl_NOE_list.Name 'O-galectin-3C NOE 600'
_Heteronucl_NOE_list.Sample_condition_list_ID 1
_Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1
_Heteronucl_NOE_list.Spectrometer_frequency_1H 599.8821277
_Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak integral'
_Heteronucl_NOE_list.NOE_ref_val 1
_Heteronucl_NOE_list.NOE_ref_description .
_Heteronucl_NOE_list.Details .
_Heteronucl_NOE_list.Text_data_format .
_Heteronucl_NOE_list.Text_data .
loop_
_Heteronucl_NOE_experiment.Experiment_ID
_Heteronucl_NOE_experiment.Experiment_name
_Heteronucl_NOE_experiment.Sample_ID
_Heteronucl_NOE_experiment.Sample_label
_Heteronucl_NOE_experiment.Sample_state
_Heteronucl_NOE_experiment.Entry_ID
_Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID
10 '1H-15N heteronoe 600' . . . 50285 2
stop_
loop_
_Heteronucl_NOE_software.Software_ID
_Heteronucl_NOE_software.Software_label
_Heteronucl_NOE_software.Method_ID
_Heteronucl_NOE_software.Method_label
_Heteronucl_NOE_software.Entry_ID
_Heteronucl_NOE_software.Heteronucl_NOE_list_ID
1 $software_1 . . 50285 2
3 $software_3 . . 50285 2
4 $software_4 . . 50285 2
5 $software_5 . . 50285 2
stop_
loop_
_Heteronucl_NOE.ID
_Heteronucl_NOE.Assembly_atom_ID_1
_Heteronucl_NOE.Entity_assembly_ID_1
_Heteronucl_NOE.Entity_ID_1
_Heteronucl_NOE.Comp_index_ID_1
_Heteronucl_NOE.Seq_ID_1
_Heteronucl_NOE.Comp_ID_1
_Heteronucl_NOE.Atom_ID_1
_Heteronucl_NOE.Atom_type_1
_Heteronucl_NOE.Atom_isotope_number_1
_Heteronucl_NOE.Assembly_atom_ID_2
_Heteronucl_NOE.Entity_assembly_ID_2
_Heteronucl_NOE.Entity_ID_2
_Heteronucl_NOE.Comp_index_ID_2
_Heteronucl_NOE.Seq_ID_2
_Heteronucl_NOE.Comp_ID_2
_Heteronucl_NOE.Atom_ID_2
_Heteronucl_NOE.Atom_type_2
_Heteronucl_NOE.Atom_isotope_number_2
_Heteronucl_NOE.Val
_Heteronucl_NOE.Val_err
_Heteronucl_NOE.Resonance_ID_1
_Heteronucl_NOE.Resonance_ID_2
_Heteronucl_NOE.Auth_entity_assembly_ID_1
_Heteronucl_NOE.Auth_seq_ID_1
_Heteronucl_NOE.Auth_comp_ID_1
_Heteronucl_NOE.Auth_atom_ID_1
_Heteronucl_NOE.Auth_entity_assembly_ID_2
_Heteronucl_NOE.Auth_seq_ID_2
_Heteronucl_NOE.Auth_comp_ID_2
_Heteronucl_NOE.Auth_atom_ID_2
_Heteronucl_NOE.Entry_ID
_Heteronucl_NOE.Heteronucl_NOE_list_ID
1 . 1 1 2 2 LEU N N 15 . 1 1 2 2 LEU H H 1 0.369149 0.129135 . . . 114 LEU N . 114 LEU H 50285 2
2 . 1 1 3 3 ILE N N 15 . 1 1 3 3 ILE H H 1 0.668267 0.013522 . . . 115 ILE N . 115 ILE H 50285 2
3 . 1 1 4 4 VAL N N 15 . 1 1 4 4 VAL H H 1 0.669794 0.016123 . . . 116 VAL N . 116 VAL H 50285 2
4 . 1 1 6 6 TYR N N 15 . 1 1 6 6 TYR H H 1 0.815109 0.022622 . . . 118 TYR N . 118 TYR H 50285 2
5 . 1 1 7 7 ASN N N 15 . 1 1 7 7 ASN H H 1 0.763001 0.024684 . . . 119 ASN N . 119 ASN H 50285 2
6 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 0.784175 0.019855 . . . 120 LEU N . 120 LEU H 50285 2
7 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.782167 0.020794 . . . 122 LEU N . 122 LEU H 50285 2
8 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.993695 0.357687 . . . 124 GLY N . 124 GLY H 50285 2
9 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 0.793138 0.016970 . . . 125 GLY N . 125 GLY H 50285 2
10 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.751420 0.018844 . . . 126 VAL N . 126 VAL H 50285 2
11 . 1 1 15 15 VAL N N 15 . 1 1 15 15 VAL H H 1 0.771058 0.020187 . . . 127 VAL N . 127 VAL H 50285 2
12 . 1 1 17 17 ARG N N 15 . 1 1 17 17 ARG H H 1 0.783883 0.021330 . . . 129 ARG N . 129 ARG H 50285 2
13 . 1 1 18 18 MET N N 15 . 1 1 18 18 MET H H 1 0.803006 0.017791 . . . 130 MET N . 130 MET H 50285 2
14 . 1 1 19 19 LEU N N 15 . 1 1 19 19 LEU H H 1 0.797024 0.022833 . . . 131 LEU N . 131 LEU H 50285 2
15 . 1 1 20 20 ILE N N 15 . 1 1 20 20 ILE H H 1 0.823488 0.022689 . . . 132 ILE N . 132 ILE H 50285 2
16 . 1 1 21 21 THR N N 15 . 1 1 21 21 THR H H 1 0.789548 0.018477 . . . 133 THR N . 133 THR H 50285 2
17 . 1 1 22 22 ILE N N 15 . 1 1 22 22 ILE H H 1 0.821920 0.020833 . . . 134 ILE N . 134 ILE H 50285 2
18 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.805093 0.020976 . . . 135 LEU N . 135 LEU H 50285 2
19 . 1 1 24 24 GLY N N 15 . 1 1 24 24 GLY H H 1 0.769629 0.013340 . . . 136 GLY N . 136 GLY H 50285 2
20 . 1 1 25 25 THR N N 15 . 1 1 25 25 THR H H 1 0.802435 0.019485 . . . 137 THR N . 137 THR H 50285 2
21 . 1 1 26 26 VAL N N 15 . 1 1 26 26 VAL H H 1 0.781334 0.018262 . . . 138 VAL N . 138 VAL H 50285 2
22 . 1 1 27 27 LYS N N 15 . 1 1 27 27 LYS H H 1 0.801772 0.021323 . . . 139 LYS N . 139 LYS H 50285 2
23 . 1 1 29 29 ASN N N 15 . 1 1 29 29 ASN H H 1 0.762376 0.123311 . . . 141 ASN N . 141 ASN H 50285 2
24 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.709144 0.010827 . . . 142 ALA N . 142 ALA H 50285 2
25 . 1 1 31 31 ASN N N 15 . 1 1 31 31 ASN H H 1 0.803230 0.025978 . . . 143 ASN N . 143 ASN H 50285 2
26 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.824785 0.019168 . . . 144 ARG N . 144 ARG H 50285 2
27 . 1 1 33 33 ILE N N 15 . 1 1 33 33 ILE H H 1 0.787321 0.011601 . . . 145 ILE N . 145 ILE H 50285 2
28 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.796373 0.017763 . . . 146 ALA N . 146 ALA H 50285 2
29 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.802326 0.024845 . . . 147 LEU N . 147 LEU H 50285 2
30 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.778795 0.018998 . . . 148 ASP N . 148 ASP H 50285 2
31 . 1 1 37 37 PHE N N 15 . 1 1 37 37 PHE H H 1 0.821975 0.021180 . . . 149 PHE N . 149 PHE H 50285 2
32 . 1 1 38 38 GLN N N 15 . 1 1 38 38 GLN H H 1 0.752768 0.020321 . . . 150 GLN N . 150 GLN H 50285 2
33 . 1 1 39 39 ARG N N 15 . 1 1 39 39 ARG H H 1 0.801438 0.024298 . . . 151 ARG N . 151 ARG H 50285 2
34 . 1 1 42 42 ASP N N 15 . 1 1 42 42 ASP H H 1 0.775673 0.016806 . . . 154 ASP N . 154 ASP H 50285 2
35 . 1 1 43 43 VAL N N 15 . 1 1 43 43 VAL H H 1 0.799399 0.024220 . . . 155 VAL N . 155 VAL H 50285 2
36 . 1 1 44 44 ALA N N 15 . 1 1 44 44 ALA H H 1 0.805046 0.017072 . . . 156 ALA N . 156 ALA H 50285 2
37 . 1 1 45 45 PHE N N 15 . 1 1 45 45 PHE H H 1 0.844431 0.018911 . . . 157 PHE N . 157 PHE H 50285 2
38 . 1 1 46 46 HIS N N 15 . 1 1 46 46 HIS H H 1 0.813378 0.026730 . . . 158 HIS N . 158 HIS H 50285 2
39 . 1 1 47 47 PHE N N 15 . 1 1 47 47 PHE H H 1 0.801280 0.022113 . . . 159 PHE N . 159 PHE H 50285 2
40 . 1 1 48 48 ASN N N 15 . 1 1 48 48 ASN H H 1 0.798616 0.022431 . . . 160 ASN N . 160 ASN H 50285 2
41 . 1 1 50 50 ARG N N 15 . 1 1 50 50 ARG H H 1 0.774563 0.025841 . . . 162 ARG N . 162 ARG H 50285 2
42 . 1 1 51 51 PHE N N 15 . 1 1 51 51 PHE H H 1 0.807920 0.027722 . . . 163 PHE N . 163 PHE H 50285 2
43 . 1 1 52 52 ASN N N 15 . 1 1 52 52 ASN H H 1 0.764822 0.019715 . . . 164 ASN N . 164 ASN H 50285 2
44 . 1 1 53 53 GLU N N 15 . 1 1 53 53 GLU H H 1 0.712336 0.015699 . . . 165 GLU N . 165 GLU H 50285 2
45 . 1 1 55 55 ASN N N 15 . 1 1 55 55 ASN H H 1 0.785176 0.018156 . . . 167 ASN N . 167 ASN H 50285 2
46 . 1 1 56 56 ARG N N 15 . 1 1 56 56 ARG H H 1 0.775728 0.016027 . . . 168 ARG N . 168 ARG H 50285 2
47 . 1 1 57 57 ARG N N 15 . 1 1 57 57 ARG H H 1 0.748725 0.018710 . . . 169 ARG N . 169 ARG H 50285 2
48 . 1 1 58 58 VAL N N 15 . 1 1 58 58 VAL H H 1 0.785965 0.016329 . . . 170 VAL N . 170 VAL H 50285 2
49 . 1 1 59 59 ILE N N 15 . 1 1 59 59 ILE H H 1 0.781148 0.020203 . . . 171 ILE N . 171 ILE H 50285 2
50 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.798336 0.020984 . . . 172 VAL N . 172 VAL H 50285 2
51 . 1 1 61 61 CYS N N 15 . 1 1 61 61 CYS H H 1 0.777410 0.025015 . . . 173 CYS N . 173 CYS H 50285 2
52 . 1 1 62 62 ASN N N 15 . 1 1 62 62 ASN H H 1 0.809433 0.017857 . . . 174 ASN N . 174 ASN H 50285 2
53 . 1 1 63 63 THR N N 15 . 1 1 63 63 THR H H 1 0.796790 0.022845 . . . 175 THR N . 175 THR H 50285 2
54 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 0.823461 0.023092 . . . 176 LYS N . 176 LYS H 50285 2
55 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.787180 0.011557 . . . 177 LEU N . 177 LEU H 50285 2
56 . 1 1 66 66 ASP N N 15 . 1 1 66 66 ASP H H 1 0.784045 0.017972 . . . 178 ASP N . 178 ASP H 50285 2
57 . 1 1 67 67 ASN N N 15 . 1 1 67 67 ASN H H 1 0.803211 0.017788 . . . 179 ASN N . 179 ASN H 50285 2
58 . 1 1 68 68 ASN N N 15 . 1 1 68 68 ASN H H 1 0.782276 0.014870 . . . 180 ASN N . 180 ASN H 50285 2
59 . 1 1 69 69 TRP N N 15 . 1 1 69 69 TRP H H 1 0.818432 0.024480 . . . 181 TRP N . 181 TRP H 50285 2
60 . 1 1 70 70 GLY N N 15 . 1 1 70 70 GLY H H 1 0.814723 0.021467 . . . 182 GLY N . 182 GLY H 50285 2
61 . 1 1 71 71 ARG N N 15 . 1 1 71 71 ARG H H 1 0.848663 0.023822 . . . 183 ARG N . 183 ARG H 50285 2
62 . 1 1 72 72 GLU N N 15 . 1 1 72 72 GLU H H 1 0.795139 0.016629 . . . 184 GLU N . 184 GLU H 50285 2
63 . 1 1 73 73 GLU N N 15 . 1 1 73 73 GLU H H 1 0.817894 0.022551 . . . 185 GLU N . 185 GLU H 50285 2
64 . 1 1 74 74 ARG N N 15 . 1 1 74 74 ARG H H 1 0.722483 0.061351 . . . 186 ARG N . 186 ARG H 50285 2
65 . 1 1 75 75 GLN N N 15 . 1 1 75 75 GLN H H 1 0.784045 0.021007 . . . 187 GLN N . 187 GLN H 50285 2
66 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 0.784143 0.020194 . . . 189 VAL N . 189 VAL H 50285 2
67 . 1 1 78 78 PHE N N 15 . 1 1 78 78 PHE H H 1 0.776256 0.029786 . . . 190 PHE N . 190 PHE H 50285 2
68 . 1 1 80 80 PHE N N 15 . 1 1 80 80 PHE H H 1 0.741657 0.007817 . . . 192 PHE N . 192 PHE H 50285 2
69 . 1 1 81 81 GLU N N 15 . 1 1 81 81 GLU H H 1 0.796592 0.010314 . . . 193 GLU N . 193 GLU H 50285 2
70 . 1 1 82 82 SER N N 15 . 1 1 82 82 SER H H 1 0.781679 0.038057 . . . 194 SER N . 194 SER H 50285 2
71 . 1 1 83 83 GLY N N 15 . 1 1 83 83 GLY H H 1 0.796613 0.022136 . . . 195 GLY N . 195 GLY H 50285 2
72 . 1 1 84 84 LYS N N 15 . 1 1 84 84 LYS H H 1 0.977325 0.024605 . . . 196 LYS N . 196 LYS H 50285 2
73 . 1 1 86 86 PHE N N 15 . 1 1 86 86 PHE H H 1 0.775829 0.015954 . . . 198 PHE N . 198 PHE H 50285 2
74 . 1 1 87 87 LYS N N 15 . 1 1 87 87 LYS H H 1 0.790996 0.023695 . . . 199 LYS N . 199 LYS H 50285 2
75 . 1 1 88 88 ILE N N 15 . 1 1 88 88 ILE H H 1 0.772960 0.019591 . . . 200 ILE N . 200 ILE H 50285 2
76 . 1 1 89 89 GLN N N 15 . 1 1 89 89 GLN H H 1 0.793370 0.018400 . . . 201 GLN N . 201 GLN H 50285 2
77 . 1 1 90 90 VAL N N 15 . 1 1 90 90 VAL H H 1 0.817518 0.023579 . . . 202 VAL N . 202 VAL H 50285 2
78 . 1 1 91 91 LEU N N 15 . 1 1 91 91 LEU H H 1 0.814798 0.024808 . . . 203 LEU N . 203 LEU H 50285 2
79 . 1 1 92 92 VAL N N 15 . 1 1 92 92 VAL H H 1 0.791227 0.022378 . . . 204 VAL N . 204 VAL H 50285 2
80 . 1 1 93 93 GLU N N 15 . 1 1 93 93 GLU H H 1 0.833371 0.021506 . . . 205 GLU N . 205 GLU H 50285 2
81 . 1 1 95 95 ASP N N 15 . 1 1 95 95 ASP H H 1 0.809142 0.024528 . . . 207 ASP N . 207 ASP H 50285 2
82 . 1 1 96 96 HIS N N 15 . 1 1 96 96 HIS H H 1 0.774623 0.021121 . . . 208 HIS N . 208 HIS H 50285 2
83 . 1 1 97 97 PHE N N 15 . 1 1 97 97 PHE H H 1 0.796009 0.024440 . . . 209 PHE N . 209 PHE H 50285 2
84 . 1 1 98 98 LYS N N 15 . 1 1 98 98 LYS H H 1 0.838867 0.026308 . . . 210 LYS N . 210 LYS H 50285 2
85 . 1 1 99 99 VAL N N 15 . 1 1 99 99 VAL H H 1 0.842299 0.054601 . . . 211 VAL N . 211 VAL H 50285 2
86 . 1 1 100 100 ALA N N 15 . 1 1 100 100 ALA H H 1 0.832340 0.019737 . . . 212 ALA N . 212 ALA H 50285 2
87 . 1 1 101 101 VAL N N 15 . 1 1 101 101 VAL H H 1 0.777022 0.021464 . . . 213 VAL N . 213 VAL H 50285 2
88 . 1 1 102 102 ASN N N 15 . 1 1 102 102 ASN H H 1 0.773141 0.020468 . . . 214 ASN N . 214 ASN H 50285 2
89 . 1 1 103 103 ASP N N 15 . 1 1 103 103 ASP H H 1 0.810807 0.019286 . . . 215 ASP N . 215 ASP H 50285 2
90 . 1 1 104 104 ALA N N 15 . 1 1 104 104 ALA H H 1 0.809824 0.014644 . . . 216 ALA N . 216 ALA H 50285 2
91 . 1 1 106 106 LEU N N 15 . 1 1 106 106 LEU H H 1 0.805090 0.015821 . . . 218 LEU N . 218 LEU H 50285 2
92 . 1 1 107 107 LEU N N 15 . 1 1 107 107 LEU H H 1 0.828209 0.025756 . . . 219 LEU N . 219 LEU H 50285 2
93 . 1 1 108 108 GLN N N 15 . 1 1 108 108 GLN H H 1 0.776282 0.020294 . . . 220 GLN N . 220 GLN H 50285 2
94 . 1 1 109 109 TYR N N 15 . 1 1 109 109 TYR H H 1 0.835968 0.022761 . . . 221 TYR N . 221 TYR H 50285 2
95 . 1 1 110 110 ASN N N 15 . 1 1 110 110 ASN H H 1 0.802949 0.015759 . . . 222 ASN N . 222 ASN H 50285 2
96 . 1 1 111 111 HIS N N 15 . 1 1 111 111 HIS H H 1 0.813547 0.016982 . . . 223 HIS N . 223 HIS H 50285 2
97 . 1 1 112 112 ARG N N 15 . 1 1 112 112 ARG H H 1 0.805168 0.038362 . . . 224 ARG N . 224 ARG H 50285 2
98 . 1 1 113 113 VAL N N 15 . 1 1 113 113 VAL H H 1 0.740703 0.025047 . . . 225 VAL N . 225 VAL H 50285 2
99 . 1 1 115 115 LYS N N 15 . 1 1 115 115 LYS H H 1 0.753950 0.058149 . . . 227 LYS N . 227 LYS H 50285 2
100 . 1 1 116 116 LEU N N 15 . 1 1 116 116 LEU H H 1 0.777876 0.019134 . . . 228 LEU N . 228 LEU H 50285 2
101 . 1 1 117 117 ASN N N 15 . 1 1 117 117 ASN H H 1 0.792387 0.015062 . . . 229 ASN N . 229 ASN H 50285 2
102 . 1 1 118 118 GLU N N 15 . 1 1 118 118 GLU H H 1 0.754609 0.019041 . . . 230 GLU N . 230 GLU H 50285 2
103 . 1 1 119 119 ILE N N 15 . 1 1 119 119 ILE H H 1 0.787037 0.019257 . . . 231 ILE N . 231 ILE H 50285 2
104 . 1 1 120 120 SER N N 15 . 1 1 120 120 SER H H 1 0.714732 0.018603 . . . 232 SER N . 232 SER H 50285 2
105 . 1 1 121 121 LYS N N 15 . 1 1 121 121 LYS H H 1 0.813487 0.016262 . . . 233 LYS N . 233 LYS H 50285 2
106 . 1 1 122 122 LEU N N 15 . 1 1 122 122 LEU H H 1 0.802507 0.023950 . . . 234 LEU N . 234 LEU H 50285 2
107 . 1 1 123 123 GLY N N 15 . 1 1 123 123 GLY H H 1 0.794771 0.022323 . . . 235 GLY N . 235 GLY H 50285 2
108 . 1 1 124 124 ILE N N 15 . 1 1 124 124 ILE H H 1 0.818777 0.025339 . . . 236 ILE N . 236 ILE H 50285 2
109 . 1 1 125 125 SER N N 15 . 1 1 125 125 SER H H 1 0.812497 0.020956 . . . 237 SER N . 237 SER H 50285 2
110 . 1 1 126 126 GLY N N 15 . 1 1 126 126 GLY H H 1 0.765006 0.022833 . . . 238 GLY N . 238 GLY H 50285 2
111 . 1 1 127 127 ASP N N 15 . 1 1 127 127 ASP H H 1 0.788152 0.016598 . . . 239 ASP N . 239 ASP H 50285 2
112 . 1 1 128 128 ILE N N 15 . 1 1 128 128 ILE H H 1 0.800559 0.020705 . . . 240 ILE N . 240 ILE H 50285 2
113 . 1 1 129 129 ASP N N 15 . 1 1 129 129 ASP H H 1 0.798886 0.012810 . . . 241 ASP N . 241 ASP H 50285 2
114 . 1 1 130 130 LEU N N 15 . 1 1 130 130 LEU H H 1 0.782702 0.020527 . . . 242 LEU N . 242 LEU H 50285 2
115 . 1 1 131 131 THR N N 15 . 1 1 131 131 THR H H 1 0.809477 0.027119 . . . 243 THR N . 243 THR H 50285 2
116 . 1 1 132 132 SER N N 15 . 1 1 132 132 SER H H 1 0.779781 0.016870 . . . 244 SER N . 244 SER H 50285 2
117 . 1 1 133 133 ALA N N 15 . 1 1 133 133 ALA H H 1 0.802322 0.017798 . . . 245 ALA N . 245 ALA H 50285 2
118 . 1 1 134 134 SER N N 15 . 1 1 134 134 SER H H 1 0.791657 0.015570 . . . 246 SER N . 246 SER H 50285 2
119 . 1 1 135 135 TYR N N 15 . 1 1 135 135 TYR H H 1 0.813509 0.016179 . . . 247 TYR N . 247 TYR H 50285 2
120 . 1 1 136 136 THR N N 15 . 1 1 136 136 THR H H 1 0.811186 0.017384 . . . 248 THR N . 248 THR H 50285 2
121 . 1 1 137 137 MET N N 15 . 1 1 137 137 MET H H 1 0.761556 0.019080 . . . 249 MET N . 249 MET H 50285 2
122 . 1 1 138 138 ILE N N 15 . 1 1 138 138 ILE H H 1 0.770322 0.018953 . . . 250 ILE N . 250 ILE H 50285 2
stop_
save_