Content for NMR-STAR saveframe, "heteronucl_NOEs_3"
save_heteronucl_NOEs_3
_Heteronucl_NOE_list.Sf_category heteronucl_NOEs
_Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_3
_Heteronucl_NOE_list.Entry_ID 50284
_Heteronucl_NOE_list.ID 3
_Heteronucl_NOE_list.Name 'P-galectin-3C NOE 800'
_Heteronucl_NOE_list.Sample_condition_list_ID 1
_Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1
_Heteronucl_NOE_list.Spectrometer_frequency_1H 800.066
_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
11 '1H-15N heteronoe 800' . . . 50284 3
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 . . 50284 3
3 $software_3 . . 50284 3
4 $software_4 . . 50284 3
5 $software_5 . . 50284 3
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 0.471487 0.026917 . . . 114 LEU N . 114 LEU H 50284 3
2 . 1 1 3 3 ILE N N 15 . 1 1 3 3 ILE H H 1 0.703677 0.006303 . . . 115 ILE N . 115 ILE H 50284 3
3 . 1 1 4 4 VAL N N 15 . 1 1 4 4 VAL H H 1 0.739053 0.007599 . . . 116 VAL N . 116 VAL H 50284 3
4 . 1 1 6 6 TYR N N 15 . 1 1 6 6 TYR H H 1 0.836641 0.008874 . . . 118 TYR N . 118 TYR H 50284 3
5 . 1 1 7 7 ASN N N 15 . 1 1 7 7 ASN H H 1 0.838929 0.009685 . . . 119 ASN N . 119 ASN H 50284 3
6 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 0.809082 0.008553 . . . 120 LEU N . 120 LEU H 50284 3
7 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.822801 0.008273 . . . 122 LEU N . 122 LEU H 50284 3
8 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.816034 0.040523 . . . 124 GLY N . 124 GLY H 50284 3
9 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 0.843837 0.007810 . . . 125 GLY N . 125 GLY H 50284 3
10 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.786303 0.007072 . . . 126 VAL N . 126 VAL H 50284 3
11 . 1 1 15 15 VAL N N 15 . 1 1 15 15 VAL H H 1 0.820393 0.008636 . . . 127 VAL N . 127 VAL H 50284 3
12 . 1 1 17 17 ARG N N 15 . 1 1 17 17 ARG H H 1 0.825561 0.009248 . . . 129 ARG N . 129 ARG H 50284 3
13 . 1 1 18 18 MET N N 15 . 1 1 18 18 MET H H 1 0.849491 0.007794 . . . 130 MET N . 130 MET H 50284 3
14 . 1 1 19 19 LEU N N 15 . 1 1 19 19 LEU H H 1 0.853806 0.009921 . . . 131 LEU N . 131 LEU H 50284 3
15 . 1 1 20 20 ILE N N 15 . 1 1 20 20 ILE H H 1 0.854918 0.009172 . . . 132 ILE N . 132 ILE H 50284 3
16 . 1 1 21 21 THR N N 15 . 1 1 21 21 THR H H 1 0.844654 0.007029 . . . 133 THR N . 133 THR H 50284 3
17 . 1 1 22 22 ILE N N 15 . 1 1 22 22 ILE H H 1 0.863522 0.008498 . . . 134 ILE N . 134 ILE H 50284 3
18 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.855124 0.008354 . . . 135 LEU N . 135 LEU H 50284 3
19 . 1 1 24 24 GLY N N 15 . 1 1 24 24 GLY H H 1 0.859379 0.007201 . . . 136 GLY N . 136 GLY H 50284 3
20 . 1 1 25 25 THR N N 15 . 1 1 25 25 THR H H 1 0.847937 0.008422 . . . 137 THR N . 137 THR H 50284 3
21 . 1 1 26 26 VAL N N 15 . 1 1 26 26 VAL H H 1 0.841279 0.008877 . . . 138 VAL N . 138 VAL H 50284 3
22 . 1 1 27 27 LYS N N 15 . 1 1 27 27 LYS H H 1 0.845222 0.008876 . . . 139 LYS N . 139 LYS H 50284 3
23 . 1 1 29 29 ASN N N 15 . 1 1 29 29 ASN H H 1 0.795517 0.025730 . . . 141 ASN N . 141 ASN H 50284 3
24 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 0.748350 0.005747 . . . 142 ALA N . 142 ALA H 50284 3
25 . 1 1 31 31 ASN N N 15 . 1 1 31 31 ASN H H 1 0.834264 0.010644 . . . 143 ASN N . 143 ASN H 50284 3
26 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.858620 0.009253 . . . 144 ARG N . 144 ARG H 50284 3
27 . 1 1 33 33 ILE N N 15 . 1 1 33 33 ILE H H 1 0.844637 0.008815 . . . 145 ILE N . 145 ILE H 50284 3
28 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.833066 0.007951 . . . 146 ALA N . 146 ALA H 50284 3
29 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.846830 0.009903 . . . 147 LEU N . 147 LEU H 50284 3
30 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.833144 0.008097 . . . 148 ASP N . 148 ASP H 50284 3
31 . 1 1 37 37 PHE N N 15 . 1 1 37 37 PHE H H 1 0.858304 0.005172 . . . 149 PHE N . 149 PHE H 50284 3
32 . 1 1 38 38 GLN N N 15 . 1 1 38 38 GLN H H 1 0.832192 0.008597 . . . 150 GLN N . 150 GLN H 50284 3
33 . 1 1 39 39 ARG N N 15 . 1 1 39 39 ARG H H 1 0.830337 0.009119 . . . 151 ARG N . 151 ARG H 50284 3
34 . 1 1 42 42 ASP N N 15 . 1 1 42 42 ASP H H 1 0.849832 0.007381 . . . 154 ASP N . 154 ASP H 50284 3
35 . 1 1 43 43 VAL N N 15 . 1 1 43 43 VAL H H 1 0.845382 0.009646 . . . 155 VAL N . 155 VAL H 50284 3
36 . 1 1 44 44 ALA N N 15 . 1 1 44 44 ALA H H 1 0.846456 0.006430 . . . 156 ALA N . 156 ALA H 50284 3
37 . 1 1 45 45 PHE N N 15 . 1 1 45 45 PHE H H 1 0.845275 0.007666 . . . 157 PHE N . 157 PHE H 50284 3
38 . 1 1 46 46 HIS N N 15 . 1 1 46 46 HIS H H 1 0.865503 0.011263 . . . 158 HIS N . 158 HIS H 50284 3
39 . 1 1 47 47 PHE N N 15 . 1 1 47 47 PHE H H 1 0.847264 0.008664 . . . 159 PHE N . 159 PHE H 50284 3
40 . 1 1 48 48 ASN N N 15 . 1 1 48 48 ASN H H 1 0.853206 0.009514 . . . 160 ASN N . 160 ASN H 50284 3
41 . 1 1 50 50 ARG N N 15 . 1 1 50 50 ARG H H 1 0.847680 0.009206 . . . 162 ARG N . 162 ARG H 50284 3
42 . 1 1 51 51 PHE N N 15 . 1 1 51 51 PHE H H 1 0.842119 0.010149 . . . 163 PHE N . 163 PHE H 50284 3
43 . 1 1 52 52 ASN N N 15 . 1 1 52 52 ASN H H 1 0.850826 0.008254 . . . 164 ASN N . 164 ASN H 50284 3
44 . 1 1 53 53 GLU N N 15 . 1 1 53 53 GLU H H 1 0.797830 0.006673 . . . 165 GLU N . 165 GLU H 50284 3
45 . 1 1 55 55 ASN N N 15 . 1 1 55 55 ASN H H 1 0.819314 0.008017 . . . 167 ASN N . 167 ASN H 50284 3
46 . 1 1 56 56 ARG N N 15 . 1 1 56 56 ARG H H 1 0.791270 0.006316 . . . 168 ARG N . 168 ARG H 50284 3
47 . 1 1 57 57 ARG N N 15 . 1 1 57 57 ARG H H 1 0.805325 0.007873 . . . 169 ARG N . 169 ARG H 50284 3
48 . 1 1 58 58 VAL N N 15 . 1 1 58 58 VAL H H 1 0.836503 0.007564 . . . 170 VAL N . 170 VAL H 50284 3
49 . 1 1 59 59 ILE N N 15 . 1 1 59 59 ILE H H 1 0.842243 0.008552 . . . 171 ILE N . 171 ILE H 50284 3
50 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.851638 0.008646 . . . 172 VAL N . 172 VAL H 50284 3
51 . 1 1 61 61 CYS N N 15 . 1 1 61 61 CYS H H 1 0.846545 0.010487 . . . 173 CYS N . 173 CYS H 50284 3
52 . 1 1 62 62 ASN N N 15 . 1 1 62 62 ASN H H 1 0.848632 0.007947 . . . 174 ASN N . 174 ASN H 50284 3
53 . 1 1 63 63 THR N N 15 . 1 1 63 63 THR H H 1 0.832747 0.009196 . . . 175 THR N . 175 THR H 50284 3
54 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 0.839090 0.009930 . . . 176 LYS N . 176 LYS H 50284 3
55 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.853220 0.008535 . . . 177 LEU N . 177 LEU H 50284 3
56 . 1 1 66 66 ASP N N 15 . 1 1 66 66 ASP H H 1 0.829028 0.006684 . . . 178 ASP N . 178 ASP H 50284 3
57 . 1 1 67 67 ASN N N 15 . 1 1 67 67 ASN H H 1 0.842643 0.008586 . . . 179 ASN N . 179 ASN H 50284 3
58 . 1 1 68 68 ASN N N 15 . 1 1 68 68 ASN H H 1 0.819334 0.006513 . . . 180 ASN N . 180 ASN H 50284 3
59 . 1 1 69 69 TRP N N 15 . 1 1 69 69 TRP H H 1 0.855761 0.009103 . . . 181 TRP N . 181 TRP H 50284 3
60 . 1 1 70 70 GLY N N 15 . 1 1 70 70 GLY H H 1 0.845322 0.008451 . . . 182 GLY N . 182 GLY H 50284 3
61 . 1 1 71 71 ARG N N 15 . 1 1 71 71 ARG H H 1 0.855386 0.009431 . . . 183 ARG N . 183 ARG H 50284 3
62 . 1 1 72 72 GLU N N 15 . 1 1 72 72 GLU H H 1 0.835226 0.007566 . . . 184 GLU N . 184 GLU H 50284 3
63 . 1 1 73 73 GLU N N 15 . 1 1 73 73 GLU H H 1 0.838013 0.008824 . . . 185 GLU N . 185 GLU H 50284 3
64 . 1 1 74 74 ARG N N 15 . 1 1 74 74 ARG H H 1 0.860450 0.017292 . . . 186 ARG N . 186 ARG H 50284 3
65 . 1 1 75 75 GLN N N 15 . 1 1 75 75 GLN H H 1 0.820390 0.008582 . . . 187 GLN N . 187 GLN H 50284 3
66 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 0.831096 0.008910 . . . 189 VAL N . 189 VAL H 50284 3
67 . 1 1 78 78 PHE N N 15 . 1 1 78 78 PHE H H 1 0.829185 0.010237 . . . 190 PHE N . 190 PHE H 50284 3
68 . 1 1 80 80 PHE N N 15 . 1 1 80 80 PHE H H 1 0.805785 0.009195 . . . 192 PHE N . 192 PHE H 50284 3
69 . 1 1 81 81 GLU N N 15 . 1 1 81 81 GLU H H 1 0.827198 0.008468 . . . 193 GLU N . 193 GLU H 50284 3
70 . 1 1 82 82 SER N N 15 . 1 1 82 82 SER H H 1 0.777329 0.011244 . . . 194 SER N . 194 SER H 50284 3
71 . 1 1 83 83 GLY N N 15 . 1 1 83 83 GLY H H 1 0.803925 0.008616 . . . 195 GLY N . 195 GLY H 50284 3
72 . 1 1 84 84 LYS N N 15 . 1 1 84 84 LYS H H 1 0.841877 0.007573 . . . 196 LYS N . 196 LYS H 50284 3
73 . 1 1 86 86 PHE N N 15 . 1 1 86 86 PHE H H 1 0.826557 0.007517 . . . 198 PHE N . 198 PHE H 50284 3
74 . 1 1 87 87 LYS N N 15 . 1 1 87 87 LYS H H 1 0.838191 0.008695 . . . 199 LYS N . 199 LYS H 50284 3
75 . 1 1 88 88 ILE N N 15 . 1 1 88 88 ILE H H 1 0.847839 0.008485 . . . 200 ILE N . 200 ILE H 50284 3
76 . 1 1 89 89 GLN N N 15 . 1 1 89 89 GLN H H 1 0.844230 0.004847 . . . 201 GLN N . 201 GLN H 50284 3
77 . 1 1 90 90 VAL N N 15 . 1 1 90 90 VAL H H 1 0.829017 0.008918 . . . 202 VAL N . 202 VAL H 50284 3
78 . 1 1 91 91 LEU N N 15 . 1 1 91 91 LEU H H 1 0.840503 0.011331 . . . 203 LEU N . 203 LEU H 50284 3
79 . 1 1 92 92 VAL N N 15 . 1 1 92 92 VAL H H 1 0.870298 0.010749 . . . 204 VAL N . 204 VAL H 50284 3
80 . 1 1 93 93 GLU N N 15 . 1 1 93 93 GLU H H 1 0.849135 0.009531 . . . 205 GLU N . 205 GLU H 50284 3
81 . 1 1 95 95 ASP N N 15 . 1 1 95 95 ASP H H 1 0.876425 0.017992 . . . 207 ASP N . 207 ASP H 50284 3
82 . 1 1 96 96 HIS N N 15 . 1 1 96 96 HIS H H 1 0.890725 0.011766 . . . 208 HIS N . 208 HIS H 50284 3
83 . 1 1 97 97 PHE N N 15 . 1 1 97 97 PHE H H 1 0.841436 0.009587 . . . 209 PHE N . 209 PHE H 50284 3
84 . 1 1 98 98 LYS N N 15 . 1 1 98 98 LYS H H 1 0.832375 0.009975 . . . 210 LYS N . 210 LYS H 50284 3
85 . 1 1 99 99 VAL N N 15 . 1 1 99 99 VAL H H 1 0.840013 0.008009 . . . 211 VAL N . 211 VAL H 50284 3
86 . 1 1 100 100 ALA N N 15 . 1 1 100 100 ALA H H 1 0.860713 0.008404 . . . 212 ALA N . 212 ALA H 50284 3
87 . 1 1 101 101 VAL N N 15 . 1 1 101 101 VAL H H 1 0.827466 0.008665 . . . 213 VAL N . 213 VAL H 50284 3
88 . 1 1 102 102 ASN N N 15 . 1 1 102 102 ASN H H 1 0.865078 0.009026 . . . 214 ASN N . 214 ASN H 50284 3
89 . 1 1 103 103 ASP N N 15 . 1 1 103 103 ASP H H 1 0.856580 0.007552 . . . 215 ASP N . 215 ASP H 50284 3
90 . 1 1 104 104 ALA N N 15 . 1 1 104 104 ALA H H 1 0.845805 0.006604 . . . 216 ALA N . 216 ALA H 50284 3
91 . 1 1 106 106 LEU N N 15 . 1 1 106 106 LEU H H 1 0.866275 0.009782 . . . 218 LEU N . 218 LEU H 50284 3
92 . 1 1 107 107 LEU N N 15 . 1 1 107 107 LEU H H 1 0.852090 0.011643 . . . 219 LEU N . 219 LEU H 50284 3
93 . 1 1 108 108 GLN N N 15 . 1 1 108 108 GLN H H 1 0.845339 0.008866 . . . 220 GLN N . 220 GLN H 50284 3
94 . 1 1 109 109 TYR N N 15 . 1 1 109 109 TYR H H 1 0.851545 0.009015 . . . 221 TYR N . 221 TYR H 50284 3
95 . 1 1 110 110 ASN N N 15 . 1 1 110 110 ASN H H 1 0.856406 0.008050 . . . 222 ASN N . 222 ASN H 50284 3
96 . 1 1 111 111 HIS N N 15 . 1 1 111 111 HIS H H 1 0.853481 0.007905 . . . 223 HIS N . 223 HIS H 50284 3
97 . 1 1 112 112 ARG N N 15 . 1 1 112 112 ARG H H 1 0.835720 0.012628 . . . 224 ARG N . 224 ARG H 50284 3
98 . 1 1 113 113 VAL N N 15 . 1 1 113 113 VAL H H 1 0.772204 0.009483 . . . 225 VAL N . 225 VAL H 50284 3
99 . 1 1 115 115 LYS N N 15 . 1 1 115 115 LYS H H 1 0.742354 0.013874 . . . 227 LYS N . 227 LYS H 50284 3
100 . 1 1 116 116 LEU N N 15 . 1 1 116 116 LEU H H 1 0.809516 0.008147 . . . 228 LEU N . 228 LEU H 50284 3
101 . 1 1 117 117 ASN N N 15 . 1 1 117 117 ASN H H 1 0.840893 0.006751 . . . 229 ASN N . 229 ASN H 50284 3
102 . 1 1 118 118 GLU N N 15 . 1 1 118 118 GLU H H 1 0.846564 0.008147 . . . 230 GLU N . 230 GLU H 50284 3
103 . 1 1 119 119 ILE N N 15 . 1 1 119 119 ILE H H 1 0.853421 0.008526 . . . 231 ILE N . 231 ILE H 50284 3
104 . 1 1 120 120 SER N N 15 . 1 1 120 120 SER H H 1 0.734986 0.007783 . . . 232 SER N . 232 SER H 50284 3
105 . 1 1 121 121 LYS N N 15 . 1 1 121 121 LYS H H 1 0.815600 0.006766 . . . 233 LYS N . 233 LYS H 50284 3
106 . 1 1 122 122 LEU N N 15 . 1 1 122 122 LEU H H 1 0.853719 0.009145 . . . 234 LEU N . 234 LEU H 50284 3
107 . 1 1 123 123 GLY N N 15 . 1 1 123 123 GLY H H 1 0.852271 0.009633 . . . 235 GLY N . 235 GLY H 50284 3
108 . 1 1 124 124 ILE N N 15 . 1 1 124 124 ILE H H 1 0.850703 0.009717 . . . 236 ILE N . 236 ILE H 50284 3
109 . 1 1 125 125 SER N N 15 . 1 1 125 125 SER H H 1 0.854697 0.007957 . . . 237 SER N . 237 SER H 50284 3
110 . 1 1 126 126 GLY N N 15 . 1 1 126 126 GLY H H 1 0.844657 0.007744 . . . 238 GLY N . 238 GLY H 50284 3
111 . 1 1 127 127 ASP N N 15 . 1 1 127 127 ASP H H 1 0.851537 0.008010 . . . 239 ASP N . 239 ASP H 50284 3
112 . 1 1 128 128 ILE N N 15 . 1 1 128 128 ILE H H 1 0.856554 0.008867 . . . 240 ILE N . 240 ILE H 50284 3
113 . 1 1 129 129 ASP N N 15 . 1 1 129 129 ASP H H 1 0.842335 0.009069 . . . 241 ASP N . 241 ASP H 50284 3
114 . 1 1 130 130 LEU N N 15 . 1 1 130 130 LEU H H 1 0.818176 0.008275 . . . 242 LEU N . 242 LEU H 50284 3
115 . 1 1 131 131 THR N N 15 . 1 1 131 131 THR H H 1 0.844322 0.010994 . . . 243 THR N . 243 THR H 50284 3
116 . 1 1 132 132 SER N N 15 . 1 1 132 132 SER H H 1 0.844200 0.007563 . . . 244 SER N . 244 SER H 50284 3
117 . 1 1 133 133 ALA N N 15 . 1 1 133 133 ALA H H 1 0.836086 0.007387 . . . 245 ALA N . 245 ALA H 50284 3
118 . 1 1 134 134 SER N N 15 . 1 1 134 134 SER H H 1 0.879032 0.007346 . . . 246 SER N . 246 SER H 50284 3
119 . 1 1 135 135 TYR N N 15 . 1 1 135 135 TYR H H 1 0.864862 0.007503 . . . 247 TYR N . 247 TYR H 50284 3
120 . 1 1 136 136 THR N N 15 . 1 1 136 136 THR H H 1 0.856634 0.007586 . . . 248 THR N . 248 THR H 50284 3
121 . 1 1 137 137 MET N N 15 . 1 1 137 137 MET H H 1 0.786966 0.007265 . . . 249 MET N . 249 MET H 50284 3
122 . 1 1 138 138 ILE N N 15 . 1 1 138 138 ILE H H 1 0.790603 0.007484 . . . 250 ILE N . 250 ILE H 50284 3
stop_
save_