Content for NMR-STAR saveframe, "assigned_chemical_shifts_2"
save_assigned_chemical_shifts_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2
_Assigned_chem_shift_list.Entry_ID 51785
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Name assignments_protonated_protein
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details
;
Assignments of the protonated protein derived from CC spectra with different labeling and mixing time.
Results are based on the deuterated assignments which were isotope-corrected and matched to most probable match.
;
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
8 'C-C DARR' . . . 51785 2
9 'C-C DARR' . . . 51785 2
10 'C-C DARR' . . . 51785 2
11 'C-C DARR' . . . 51785 2
12 'C-C DARR' . . . 51785 2
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_1 . . 51785 2
2 $software_2 . . 51785 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 . 1 2 2 PHE CA C 13 51.238 0.02 . 1 . . 1344 . . 29 PHE CA . 51785 2
2 . 1 . 1 2 2 PHE CG C 13 140.887 . . 1 . . 1343 . . 29 PHE CG . 51785 2
3 . 1 . 1 2 2 PHE CE1 C 13 132.886 . . 1 . . 1345 . . 29 PHE CE1 . 51785 2
4 . 1 . 1 2 2 PHE CE2 C 13 132.886 . . 1 . . 1345 . . 29 PHE CE2 . 51785 2
5 . 1 . 1 5 5 ILE CA C 13 60.865 0.129 . 1 . . 1172 . . 32 ILE CA . 51785 2
6 . 1 . 1 5 5 ILE CB C 13 41.350 0.056 . 1 . . 1171 . . 32 ILE CB . 51785 2
7 . 1 . 1 5 5 ILE CG1 C 13 28.233 0.024 . 1 . . 1201 . . 32 ILE CG1 . 51785 2
8 . 1 . 1 5 5 ILE CG2 C 13 16.978 0.036 . 1 . . 1200 . . 32 ILE CG2 . 51785 2
9 . 1 . 1 5 5 ILE CD1 C 13 12.966 0.018 . 1 . . 1199 . . 32 ILE CD1 . 51785 2
10 . 1 . 1 7 7 SER C C 13 174.028 . . 1 . . 1116 . . 34 SER C . 51785 2
11 . 1 . 1 7 7 SER CA C 13 57.263 . . 1 . . 1127 . . 34 SER CA . 51785 2
12 . 1 . 1 7 7 SER CB C 13 65.981 0.007 . 1 . . 1117 . . 34 SER CB . 51785 2
13 . 1 . 1 11 11 THR C C 13 174.159 . . 1 . . 1078 . . 38 THR C . 51785 2
14 . 1 . 1 11 11 THR CA C 13 62.102 0.001 . 1 . . 1053 . . 38 THR CA . 51785 2
15 . 1 . 1 11 11 THR CB C 13 69.922 0.004 . 1 . . 1054 . . 38 THR CB . 51785 2
16 . 1 . 1 11 11 THR CG2 C 13 21.358 . . 1 . . 1068 . . 38 THR CG2 . 51785 2
17 . 1 . 1 14 14 SER C C 13 177.052 . . 1 . . 1118 . . 41 SER C . 51785 2
18 . 1 . 1 14 14 SER CA C 13 57.036 . . 1 . . 1126 . . 41 SER CA . 51785 2
19 . 1 . 1 14 14 SER CB C 13 66.962 0.008 . 1 . . 1119 . . 41 SER CB . 51785 2
20 . 1 . 1 16 16 THR C C 13 172.213 . . 1 . . 1076 . . 43 THR C . 51785 2
21 . 1 . 1 16 16 THR CA C 13 59.054 0.003 . 1 . . 1063 . . 43 THR CA . 51785 2
22 . 1 . 1 16 16 THR CB C 13 72.127 0.002 . 1 . . 1064 . . 43 THR CB . 51785 2
23 . 1 . 1 16 16 THR CG2 C 13 22.725 0.006 . 1 . . 1072 . . 43 THR CG2 . 51785 2
24 . 1 . 1 20 20 SER C C 13 173.694 . . 1 . . 1120 . . 47 SER C . 51785 2
25 . 1 . 1 20 20 SER CA C 13 56.709 . . 1 . . 1125 . . 47 SER CA . 51785 2
26 . 1 . 1 20 20 SER CB C 13 63.706 0.005 . 1 . . 1121 . . 47 SER CB . 51785 2
27 . 1 . 1 25 25 SER C C 13 173.096 . . 1 . . 1122 . . 52 SER C . 51785 2
28 . 1 . 1 25 25 SER CA C 13 57.605 . . 1 . . 1124 . . 52 SER CA . 51785 2
29 . 1 . 1 25 25 SER CB C 13 63.499 0.005 . 1 . . 1123 . . 52 SER CB . 51785 2
30 . 1 . 1 27 27 SER C C 13 174.125 . . 1 . . 1130 . . 54 SER C . 51785 2
31 . 1 . 1 27 27 SER CA C 13 57.650 . . 1 . . 1128 . . 54 SER CA . 51785 2
32 . 1 . 1 27 27 SER CB C 13 65.074 0.013 . 1 . . 1129 . . 54 SER CB . 51785 2
33 . 1 . 1 28 28 VAL CA C 13 65.930 0.02 . 1 . . 1103 . . 55 VAL CA . 51785 2
34 . 1 . 1 28 28 VAL CB C 13 32.863 0.014 . 1 . . 1102 . . 55 VAL CB . 51785 2
35 . 1 . 1 28 28 VAL CG1 C 13 22.351 . . 2 . . 1197 . . 55 VAL CG1 . 51785 2
36 . 1 . 1 28 28 VAL CG2 C 13 21.092 . . 2 . . 1198 . . 55 VAL CG2 . 51785 2
37 . 1 . 1 31 31 SER C C 13 174.681 . . 1 . . 1133 . . 58 SER C . 51785 2
38 . 1 . 1 31 31 SER CA C 13 55.901 . . 1 . . 1132 . . 58 SER CA . 51785 2
39 . 1 . 1 31 31 SER CB C 13 64.848 0.007 . 1 . . 1131 . . 58 SER CB . 51785 2
40 . 1 . 1 40 40 THR C C 13 175.229 . . 1 . . 1074 . . 67 THR C . 51785 2
41 . 1 . 1 40 40 THR CA C 13 61.463 0.002 . 1 . . 1057 . . 67 THR CA . 51785 2
42 . 1 . 1 40 40 THR CB C 13 71.228 0.003 . 1 . . 1058 . . 67 THR CB . 51785 2
43 . 1 . 1 40 40 THR CG2 C 13 21.901 0.004 . 1 . . 1069 . . 67 THR CG2 . 51785 2
44 . 1 . 1 50 50 SER CA C 13 59.495 . . 1 . . 1214 . . 77 SER CA . 51785 2
45 . 1 . 1 50 50 SER CB C 13 64.663 . . 1 . . 1215 . . 77 SER CB . 51785 2
46 . 1 . 1 53 53 ILE CA C 13 59.720 . . 1 . . 1174 . . 80 ILE CA . 51785 2
47 . 1 . 1 53 53 ILE CB C 13 40.510 . . 1 . . 1173 . . 80 ILE CB . 51785 2
48 . 1 . 1 56 56 VAL CA C 13 62.208 . . 1 . . 1105 . . 83 VAL CA . 51785 2
49 . 1 . 1 56 56 VAL CB C 13 32.101 . . 1 . . 1104 . . 83 VAL CB . 51785 2
50 . 1 . 1 71 71 SER C C 13 176.542 . . 1 . . 1134 . . 98 SER C . 51785 2
51 . 1 . 1 71 71 SER CA C 13 60.147 . . 1 . . 1136 . . 98 SER CA . 51785 2
52 . 1 . 1 71 71 SER CB C 13 63.232 0.001 . 1 . . 1135 . . 98 SER CB . 51785 2
53 . 1 . 1 73 73 THR C C 13 174.516 . . 1 . . 1079 . . 100 THR C . 51785 2
54 . 1 . 1 73 73 THR CA C 13 60.516 0.03 . 1 . . 1055 . . 100 THR CA . 51785 2
55 . 1 . 1 73 73 THR CB C 13 69.614 0.003 . 1 . . 1056 . . 100 THR CB . 51785 2
56 . 1 . 1 73 73 THR CG2 C 13 21.517 0.004 . 1 . . 1070 . . 100 THR CG2 . 51785 2
57 . 1 . 1 74 74 SER CA C 13 53.481 0.02 . 1 . . 1137 . . 101 SER CA . 51785 2
58 . 1 . 1 74 74 SER CB C 13 63.415 0.016 . 1 . . 1138 . . 101 SER CB . 51785 2
59 . 1 . 1 80 80 SER C C 13 175.316 . . 1 . . 1140 . . 107 SER C . 51785 2
60 . 1 . 1 80 80 SER CA C 13 59.636 . . 1 . . 1141 . . 107 SER CA . 51785 2
61 . 1 . 1 80 80 SER CB C 13 63.767 0.046 . 1 . . 1139 . . 107 SER CB . 51785 2
62 . 1 . 1 84 84 VAL CA C 13 61.885 . . 1 . . 1107 . . 111 VAL CA . 51785 2
63 . 1 . 1 84 84 VAL CB C 13 32.790 . . 1 . . 1106 . . 111 VAL CB . 51785 2
64 . 1 . 1 85 85 THR C C 13 175.900 . . 1 . . 1080 . . 112 THR C . 51785 2
65 . 1 . 1 85 85 THR CA C 13 61.957 0.071 . 1 . . 1052 . . 112 THR CA . 51785 2
66 . 1 . 1 85 85 THR CB C 13 68.570 0.06 . 1 . . 1051 . . 112 THR CB . 51785 2
67 . 1 . 1 85 85 THR CG2 C 13 22.777 0.024 . 1 . . 1067 . . 112 THR CG2 . 51785 2
68 . 1 . 1 88 88 THR CA C 13 59.036 0.003 . 1 . . 1290 . . 115 THR CA . 51785 2
69 . 1 . 1 88 88 THR CB C 13 71.569 0.006 . 1 . . 1291 . . 115 THR CB . 51785 2
70 . 1 . 1 88 88 THR CG2 C 13 23.071 0.0 . 1 . . 1292 . . 115 THR CG2 . 51785 2
71 . 1 . 1 89 89 VAL CA C 13 61.762 . . 1 . . 1294 . . 116 VAL CA . 51785 2
72 . 1 . 1 89 89 VAL CB C 13 35.457 . . 1 . . 1293 . . 116 VAL CB . 51785 2
73 . 1 . 1 101 101 ILE CA C 13 62.294 . . 1 . . 1180 . . 128 ILE CA . 51785 2
74 . 1 . 1 101 101 ILE CB C 13 37.365 . . 1 . . 1179 . . 128 ILE CB . 51785 2
75 . 1 . 1 102 102 ILE CA C 13 63.764 0.066 . 1 . . 1176 . . 129 ILE CA . 51785 2
76 . 1 . 1 102 102 ILE CB C 13 38.903 0.041 . 1 . . 1175 . . 129 ILE CB . 51785 2
77 . 1 . 1 102 102 ILE CG1 C 13 26.733 0.01 . 1 . . 1188 . . 129 ILE CG1 . 51785 2
78 . 1 . 1 102 102 ILE CG2 C 13 16.576 0.025 . 1 . . 1187 . . 129 ILE CG2 . 51785 2
79 . 1 . 1 102 102 ILE CD1 C 13 13.939 0.024 . 1 . . 1189 . . 129 ILE CD1 . 51785 2
80 . 1 . 1 115 115 SER C C 13 175.600 . . 1 . . 1143 . . 142 SER C . 51785 2
81 . 1 . 1 115 115 SER CA C 13 61.440 0.075 . 1 . . 1144 . . 142 SER CA . 51785 2
82 . 1 . 1 115 115 SER CB C 13 65.114 0.021 . 1 . . 1142 . . 142 SER CB . 51785 2
83 . 1 . 1 126 126 ILE CA C 13 62.753 0.121 . 1 . . 1178 . . 153 ILE CA . 51785 2
84 . 1 . 1 126 126 ILE CB C 13 36.394 0.041 . 1 . . 1177 . . 153 ILE CB . 51785 2
85 . 1 . 1 126 126 ILE CG1 C 13 28.484 0.023 . 1 . . 1192 . . 153 ILE CG1 . 51785 2
86 . 1 . 1 126 126 ILE CG2 C 13 17.772 0.01 . 1 . . 1193 . . 153 ILE CG2 . 51785 2
87 . 1 . 1 126 126 ILE CD1 C 13 10.728 0.034 . 1 . . 1191 . . 153 ILE CD1 . 51785 2
88 . 1 . 1 130 130 ILE CA C 13 59.613 . . 1 . . 1182 . . 157 ILE CA . 51785 2
89 . 1 . 1 130 130 ILE CB C 13 41.844 . . 1 . . 1181 . . 157 ILE CB . 51785 2
90 . 1 . 1 138 138 SER C C 13 174.886 . . 1 . . 1146 . . 165 SER C . 51785 2
91 . 1 . 1 138 138 SER CA C 13 59.375 . . 1 . . 1147 . . 165 SER CA . 51785 2
92 . 1 . 1 138 138 SER CB C 13 64.883 0.001 . 1 . . 1145 . . 165 SER CB . 51785 2
93 . 1 . 1 141 141 VAL CA C 13 60.895 . . 1 . . 1109 . . 168 VAL CA . 51785 2
94 . 1 . 1 141 141 VAL CB C 13 35.130 . . 1 . . 1108 . . 168 VAL CB . 51785 2
95 . 1 . 1 143 143 VAL CA C 13 59.415 . . 1 . . 1111 . . 170 VAL CA . 51785 2
96 . 1 . 1 143 143 VAL CB C 13 31.577 . . 1 . . 1110 . . 170 VAL CB . 51785 2
97 . 1 . 1 146 146 ILE CA C 13 58.798 0.065 . 1 . . 1257 . . 173 ILE CA . 51785 2
98 . 1 . 1 146 146 ILE CB C 13 35.434 0.079 . 1 . . 1256 . . 173 ILE CB . 51785 2
99 . 1 . 1 146 146 ILE CG1 C 13 27.996 . . 1 . . 1259 . . 173 ILE CG1 . 51785 2
100 . 1 . 1 146 146 ILE CD1 C 13 8.861 0.04 . 1 . . 1258 . . 173 ILE CD1 . 51785 2
101 . 1 . 1 157 157 VAL CA C 13 65.872 . . 1 . . 1353 . . 184 VAL CA . 51785 2
102 . 1 . 1 157 157 VAL CB C 13 31.595 . . 1 . . 1352 . . 184 VAL CB . 51785 2
103 . 1 . 1 160 160 THR CA C 13 59.514 0.003 . 1 . . 1314 . . 187 THR CA . 51785 2
104 . 1 . 1 160 160 THR CB C 13 72.105 0.002 . 1 . . 1315 . . 187 THR CB . 51785 2
105 . 1 . 1 160 160 THR CG2 C 13 21.881 0.0 . 1 . . 1316 . . 187 THR CG2 . 51785 2
106 . 1 . 1 162 162 THR CA C 13 61.647 0.0 . 1 . . 1101 . . 189 THR CA . 51785 2
107 . 1 . 1 162 162 THR CB C 13 71.443 0.0 . 1 . . 1100 . . 189 THR CB . 51785 2
108 . 1 . 1 162 162 THR CG2 C 13 20.998 0.005 . 1 . . 1099 . . 189 THR CG2 . 51785 2
109 . 1 . 1 167 167 VAL CA C 13 61.503 . . 1 . . 1112 . . 194 VAL CA . 51785 2
110 . 1 . 1 167 167 VAL CB C 13 34.606 . . 1 . . 1113 . . 194 VAL CB . 51785 2
111 . 1 . 1 171 171 ILE CA C 13 59.987 0.005 . 1 . . 1184 . . 198 ILE CA . 51785 2
112 . 1 . 1 171 171 ILE CB C 13 39.963 0.008 . 1 . . 1183 . . 198 ILE CB . 51785 2
113 . 1 . 1 171 171 ILE CG1 C 13 28.646 0.011 . 1 . . 1196 . . 198 ILE CG1 . 51785 2
114 . 1 . 1 171 171 ILE CG2 C 13 18.383 0.038 . 1 . . 1195 . . 198 ILE CG2 . 51785 2
115 . 1 . 1 171 171 ILE CD1 C 13 13.656 0.02 . 1 . . 1194 . . 198 ILE CD1 . 51785 2
116 . 1 . 1 178 178 THR C C 13 174.609 . . 1 . . 1081 . . 205 THR C . 51785 2
117 . 1 . 1 178 178 THR CA C 13 65.728 0.036 . 1 . . 1047 . . 205 THR CA . 51785 2
118 . 1 . 1 178 178 THR CB C 13 68.529 0.01 . 1 . . 1048 . . 205 THR CB . 51785 2
119 . 1 . 1 178 178 THR CG2 C 13 21.711 0.016 . 1 . . 1066 . . 205 THR CG2 . 51785 2
120 . 1 . 1 186 186 VAL CA C 13 59.241 . . 1 . . 1323 . . 213 VAL CA . 51785 2
121 . 1 . 1 186 186 VAL CB C 13 36.369 . . 1 . . 1322 . . 213 VAL CB . 51785 2
122 . 1 . 1 194 194 SER C C 13 172.214 . . 1 . . 1148 . . 221 SER C . 51785 2
123 . 1 . 1 194 194 SER CA C 13 56.252 . . 1 . . 1150 . . 221 SER CA . 51785 2
124 . 1 . 1 194 194 SER CB C 13 66.345 0.012 . 1 . . 1149 . . 221 SER CB . 51785 2
125 . 1 . 1 195 195 ILE CA C 13 61.391 0.048 . 1 . . 1083 . . 222 ILE CA . 51785 2
126 . 1 . 1 195 195 ILE CB C 13 44.457 0.055 . 1 . . 1084 . . 222 ILE CB . 51785 2
127 . 1 . 1 195 195 ILE CG1 C 13 28.133 . . 1 . . 1086 . . 222 ILE CG1 . 51785 2
128 . 1 . 1 195 195 ILE CG2 C 13 15.140 . . 1 . . 1190 . . 222 ILE CG2 . 51785 2
129 . 1 . 1 195 195 ILE CD1 C 13 15.371 0.006 . 1 . . 1085 . . 222 ILE CD1 . 51785 2
130 . 1 . 1 200 200 SER C C 13 172.334 . . 1 . . 1151 . . 227 SER C . 51785 2
131 . 1 . 1 200 200 SER CA C 13 55.770 . . 1 . . 1153 . . 227 SER CA . 51785 2
132 . 1 . 1 200 200 SER CB C 13 65.801 0.064 . 1 . . 1152 . . 227 SER CB . 51785 2
133 . 1 . 1 204 204 THR C C 13 174.513 . . 1 . . 1077 . . 231 THR C . 51785 2
134 . 1 . 1 204 204 THR CA C 13 58.387 0.019 . 1 . . 1059 . . 231 THR CA . 51785 2
135 . 1 . 1 204 204 THR CB C 13 71.559 0.023 . 1 . . 1060 . . 231 THR CB . 51785 2
136 . 1 . 1 204 204 THR CG2 C 13 21.826 0.003 . 1 . . 1071 . . 231 THR CG2 . 51785 2
137 . 1 . 1 206 206 TRP CA C 13 58.160 . . 1 . . 1046 . . 233 TRP CA . 51785 2
138 . 1 . 1 210 210 THR C C 13 174.659 . . 1 . . 1082 . . 237 THR C . 51785 2
139 . 1 . 1 210 210 THR CA C 13 63.615 0.013 . 1 . . 1049 . . 237 THR CA . 51785 2
140 . 1 . 1 210 210 THR CB C 13 66.684 0.055 . 1 . . 1050 . . 237 THR CB . 51785 2
141 . 1 . 1 210 210 THR CG2 C 13 21.423 0.043 . 1 . . 1065 . . 237 THR CG2 . 51785 2
142 . 1 . 1 211 211 ILE CA C 13 62.151 . . 1 . . 1186 . . 238 ILE CA . 51785 2
143 . 1 . 1 211 211 ILE CB C 13 37.511 . . 1 . . 1185 . . 238 ILE CB . 51785 2
144 . 1 . 1 216 216 THR C C 13 175.483 . . 1 . . 1075 . . 243 THR C . 51785 2
145 . 1 . 1 216 216 THR CA C 13 58.863 0.0 . 1 . . 1061 . . 243 THR CA . 51785 2
146 . 1 . 1 216 216 THR CB C 13 72.376 0.001 . 1 . . 1062 . . 243 THR CB . 51785 2
147 . 1 . 1 216 216 THR CG2 C 13 22.418 0.001 . 1 . . 1073 . . 243 THR CG2 . 51785 2
148 . 1 . 1 222 222 VAL CA C 13 62.101 . . 1 . . 1115 . . 249 VAL CA . 51785 2
149 . 1 . 1 222 222 VAL CB C 13 28.979 . . 1 . . 1114 . . 249 VAL CB . 51785 2
150 . 1 . 1 230 230 SER CA C 13 54.873 . . 1 . . 1155 . . 257 SER CA . 51785 2
151 . 1 . 1 230 230 SER CB C 13 60.497 . . 1 . . 1154 . . 257 SER CB . 51785 2
stop_
save_