data_16190_sparta
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 16190
_Entry.PDB_ID 2KFX
_Entry.NMR_STAR_version 3.0.9.100
save_
save_delta_chem_shifts_single
_Entity_delta_chem_shifts.Sf_category delta_chem_shifts
_Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_single
_Entity_delta_chem_shifts.Conformer_type "single"
_Entity_delta_chem_shifts.Conformer_count 10
_Entity_delta_chem_shifts.Best_conformer 1
_Entity_delta_chem_shifts.ID 1
loop_
_Delta_CS.Assigned_chem_shift_list_ID
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Conformer_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.PDB_asym_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entity_delta_chem_shifts_ID
1 8 . 1 1 1 T 7 7 ALA CB C 7 18.147 17.974 0.173 1
1 20 . 1 1 1 T 22 22 ALA CB C 22 18.069 18.307 -0.238 1
1 24 . 1 1 1 T 23 23 ALA CB C 23 18.576 18.372 0.204 1
1 36 . 1 1 1 T 31 31 ALA CB C 31 19.528 20.078 -0.550 1
1 8 . 2 1 1 T 7 7 ALA CB C 7 18.147 18.069 0.078 1
1 20 . 2 1 1 T 22 22 ALA CB C 22 18.069 18.275 -0.206 1
1 24 . 2 1 1 T 23 23 ALA CB C 23 18.576 18.528 0.048 1
1 36 . 2 1 1 T 31 31 ALA CB C 31 19.528 19.242 0.286 1
1 8 . 3 1 1 T 7 7 ALA CB C 7 18.147 17.929 0.218 1
1 20 . 3 1 1 T 22 22 ALA CB C 22 18.069 18.403 -0.334 1
1 24 . 3 1 1 T 23 23 ALA CB C 23 18.576 18.594 -0.018 1
1 36 . 3 1 1 T 31 31 ALA CB C 31 19.528 19.283 0.245 1
1 8 . 4 1 1 T 7 7 ALA CB C 7 18.147 18.332 -0.185 1
1 20 . 4 1 1 T 22 22 ALA CB C 22 18.069 18.241 -0.172 1
1 24 . 4 1 1 T 23 23 ALA CB C 23 18.576 18.424 0.152 1
1 36 . 4 1 1 T 31 31 ALA CB C 31 19.528 19.977 -0.449 1
1 8 . 5 1 1 T 7 7 ALA CB C 7 18.147 18.109 0.038 1
1 20 . 5 1 1 T 22 22 ALA CB C 22 18.069 18.338 -0.269 1
1 24 . 5 1 1 T 23 23 ALA CB C 23 18.576 18.529 0.047 1
1 36 . 5 1 1 T 31 31 ALA CB C 31 19.528 20.058 -0.530 1
1 8 . 6 1 1 T 7 7 ALA CB C 7 18.147 17.830 0.317 1
1 20 . 6 1 1 T 22 22 ALA CB C 22 18.069 18.329 -0.260 1
1 24 . 6 1 1 T 23 23 ALA CB C 23 18.576 18.660 -0.084 1
1 36 . 6 1 1 T 31 31 ALA CB C 31 19.528 19.143 0.385 1
1 8 . 7 1 1 T 7 7 ALA CB C 7 18.147 18.156 -0.009 1
1 20 . 7 1 1 T 22 22 ALA CB C 22 18.069 18.539 -0.470 1
1 24 . 7 1 1 T 23 23 ALA CB C 23 18.576 18.982 -0.406 1
1 36 . 7 1 1 T 31 31 ALA CB C 31 19.528 19.889 -0.361 1
1 8 . 8 1 1 T 7 7 ALA CB C 7 18.147 18.180 -0.033 1
1 20 . 8 1 1 T 22 22 ALA CB C 22 18.069 18.355 -0.286 1
1 24 . 8 1 1 T 23 23 ALA CB C 23 18.576 18.703 -0.127 1
1 36 . 8 1 1 T 31 31 ALA CB C 31 19.528 20.475 -0.947 1
1 8 . 9 1 1 T 7 7 ALA CB C 7 18.147 18.144 0.003 1
1 20 . 9 1 1 T 22 22 ALA CB C 22 18.069 18.393 -0.324 1
1 24 . 9 1 1 T 23 23 ALA CB C 23 18.576 18.428 0.148 1
1 36 . 9 1 1 T 31 31 ALA CB C 31 19.528 20.239 -0.711 1
1 8 . 10 1 1 T 7 7 ALA CB C 7 18.147 18.195 -0.048 1
1 20 . 10 1 1 T 22 22 ALA CB C 22 18.069 18.568 -0.499 1
1 24 . 10 1 1 T 23 23 ALA CB C 23 18.576 18.763 -0.187 1
1 36 . 10 1 1 T 31 31 ALA CB C 31 19.528 20.320 -0.792 1
stop_
loop_
_SPARTA_output.Data_ID
_SPARTA_output.Assigned_chem_shift_list_ID
_SPARTA_output.Conformer_ID
_SPARTA_output.Entity_ID
_SPARTA_output.Data_type
_SPARTA_output.Data_atom
_SPARTA_output.Data_num_shifts
_SPARTA_output.Data_value
_SPARTA_output.Entity_delta_chem_shifts_ID
1 1 1 1 "RMS(OBS, PRED)" C 0 0.000 1
2 1 1 1 "RMS(OBS, PRED)" CA 0 0.000 1
3 1 1 1 "RMS(OBS, PRED)" CB 4 0.379 1
4 1 1 1 "RMS(OBS, PRED)" H 0 0.000 1
5 1 1 1 "RMS(OBS, PRED)" HA 0 0.000 1
6 1 1 1 "RMS(OBS, PRED)" N 0 0.000 1
7 1 2 1 "RMS(OBS, PRED)" C 0 0.000 1
8 1 2 1 "RMS(OBS, PRED)" CA 0 0.000 1
9 1 2 1 "RMS(OBS, PRED)" CB 4 0.210 1
10 1 2 1 "RMS(OBS, PRED)" H 0 0.000 1
11 1 2 1 "RMS(OBS, PRED)" HA 0 0.000 1
12 1 2 1 "RMS(OBS, PRED)" N 0 0.000 1
13 1 3 1 "RMS(OBS, PRED)" C 0 0.000 1
14 1 3 1 "RMS(OBS, PRED)" CA 0 0.000 1
15 1 3 1 "RMS(OBS, PRED)" CB 4 0.270 1
16 1 3 1 "RMS(OBS, PRED)" H 0 0.000 1
17 1 3 1 "RMS(OBS, PRED)" HA 0 0.000 1
18 1 3 1 "RMS(OBS, PRED)" N 0 0.000 1
19 1 4 1 "RMS(OBS, PRED)" C 0 0.000 1
20 1 4 1 "RMS(OBS, PRED)" CA 0 0.000 1
21 1 4 1 "RMS(OBS, PRED)" CB 4 0.310 1
22 1 4 1 "RMS(OBS, PRED)" H 0 0.000 1
23 1 4 1 "RMS(OBS, PRED)" HA 0 0.000 1
24 1 4 1 "RMS(OBS, PRED)" N 0 0.000 1
25 1 5 1 "RMS(OBS, PRED)" C 0 0.000 1
26 1 5 1 "RMS(OBS, PRED)" CA 0 0.000 1
27 1 5 1 "RMS(OBS, PRED)" CB 4 0.345 1
28 1 5 1 "RMS(OBS, PRED)" H 0 0.000 1
29 1 5 1 "RMS(OBS, PRED)" HA 0 0.000 1
30 1 5 1 "RMS(OBS, PRED)" N 0 0.000 1
31 1 6 1 "RMS(OBS, PRED)" C 0 0.000 1
32 1 6 1 "RMS(OBS, PRED)" CA 0 0.000 1
33 1 6 1 "RMS(OBS, PRED)" CB 4 0.328 1
34 1 6 1 "RMS(OBS, PRED)" H 0 0.000 1
35 1 6 1 "RMS(OBS, PRED)" HA 0 0.000 1
36 1 6 1 "RMS(OBS, PRED)" N 0 0.000 1
37 1 7 1 "RMS(OBS, PRED)" C 0 0.000 1
38 1 7 1 "RMS(OBS, PRED)" CA 0 0.000 1
39 1 7 1 "RMS(OBS, PRED)" CB 4 0.415 1
40 1 7 1 "RMS(OBS, PRED)" H 0 0.000 1
41 1 7 1 "RMS(OBS, PRED)" HA 0 0.000 1
42 1 7 1 "RMS(OBS, PRED)" N 0 0.000 1
43 1 8 1 "RMS(OBS, PRED)" C 0 0.000 1
44 1 8 1 "RMS(OBS, PRED)" CA 0 0.000 1
45 1 8 1 "RMS(OBS, PRED)" CB 4 0.576 1
46 1 8 1 "RMS(OBS, PRED)" H 0 0.000 1
47 1 8 1 "RMS(OBS, PRED)" HA 0 0.000 1
48 1 8 1 "RMS(OBS, PRED)" N 0 0.000 1
49 1 9 1 "RMS(OBS, PRED)" C 0 0.000 1
50 1 9 1 "RMS(OBS, PRED)" CA 0 0.000 1
51 1 9 1 "RMS(OBS, PRED)" CB 4 0.459 1
52 1 9 1 "RMS(OBS, PRED)" H 0 0.000 1
53 1 9 1 "RMS(OBS, PRED)" HA 0 0.000 1
54 1 9 1 "RMS(OBS, PRED)" N 0 0.000 1
55 1 10 1 "RMS(OBS, PRED)" C 0 0.000 1
56 1 10 1 "RMS(OBS, PRED)" CA 0 0.000 1
57 1 10 1 "RMS(OBS, PRED)" CB 4 0.552 1
58 1 10 1 "RMS(OBS, PRED)" H 0 0.000 1
59 1 10 1 "RMS(OBS, PRED)" HA 0 0.000 1
60 1 10 1 "RMS(OBS, PRED)" N 0 0.000 1
stop_
save_
save_delta_chem_shifts_average
_Entity_delta_chem_shifts.Sf_category delta_chem_shifts
_Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_average
_Entity_delta_chem_shifts.Conformer_type "average"
_Entity_delta_chem_shifts.ID 2
_Entity_delta_chem_shifts.Details
;
This saveframe contains the averaged SPARTA chemical shift over all the models used.
;
loop_
_Delta_CS.Assigned_chem_shift_list_ID
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.PDB_asym_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entity_delta_chem_shifts_ID
1 8 . 1 1 T 7 7 ALA CB C 7 18.147 18.092 0.055 2
1 20 . 1 1 T 22 22 ALA CB C 22 18.069 18.375 -0.306 2
1 24 . 1 1 T 23 23 ALA CB C 23 18.576 18.598 -0.022 2
1 36 . 1 1 T 31 31 ALA CB C 31 19.528 19.870 -0.342 2
stop_
save_