Content for NMR-STAR saveframe, "chemical_shift_set_1"
save_chemical_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1
_Assigned_chem_shift_list.Entry_ID 5580
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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
;
Two distinct conformations were obtained for the glycine-rich ring (residues
5-11) and models 1-9 and models 10-17 belong to those clusters, respectively.
;
_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
. . 1 $sample_1 . 5580 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_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.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 1 1 CYS HA H 1 3.078 0.025 . 1 . . . . . . . . 5580 1
2 . 1 1 1 1 CYS HB3 H 1 2.617 0.025 . 1 . . . . . . . . 5580 1
3 . 1 1 1 1 CYS HB2 H 1 2.617 0.025 . 1 . . . . . . . . 5580 1
4 . 1 1 2 2 ABA H H 1 8.040 0.025 . 1 . . . . . . . . 5580 1
5 . 1 1 2 2 ABA HA H 1 4.354 0.025 . 1 . . . . . . . . 5580 1
6 . 1 1 2 2 ABA HB H 1 3.430 0.025 . 1 . . . . . . . . 5580 1
7 . 1 1 2 2 ABA HG1 H 1 1.480 0.025 . 1 . . . . . . . . 5580 1
8 . 1 1 3 3 PHE H H 1 8.658 0.025 . 1 . . . . . . . . 5580 1
9 . 1 1 3 3 PHE HA H 1 4.596 0.025 . 1 . . . . . . . . 5580 1
10 . 1 1 3 3 PHE HB3 H 1 2.993 0.025 . 2 . . . . . . . . 5580 1
11 . 1 1 3 3 PHE HB2 H 1 3.141 0.025 . 2 . . . . . . . . 5580 1
12 . 1 1 3 3 PHE HD1 H 1 7.267 0.025 . 2 . . . . . . . . 5580 1
13 . 1 1 3 3 PHE HE1 H 1 7.185 0.025 . 1 . . . . . . . . 5580 1
14 . 1 1 3 3 PHE HE2 H 1 7.185 0.025 . 1 . . . . . . . . 5580 1
15 . 1 1 3 3 PHE HD2 H 1 7.266 0.025 . 2 . . . . . . . . 5580 1
16 . 1 1 4 4 ABA H H 1 8.165 0.025 . 1 . . . . . . . . 5580 1
17 . 1 1 4 4 ABA HA H 1 4.477 0.025 . 1 . . . . . . . . 5580 1
18 . 1 1 4 4 ABA HB H 1 3.418 0.025 . 1 . . . . . . . . 5580 1
19 . 1 1 4 4 ABA HG1 H 1 0.590 0.025 . 1 . . . . . . . . 5580 1
20 . 1 1 5 5 LEU H H 1 8.200 0.025 . 1 . . . . . . . . 5580 1
21 . 1 1 5 5 LEU HA H 1 4.476 0.025 . 1 . . . . . . . . 5580 1
22 . 1 1 5 5 LEU HB3 H 1 1.458 0.025 . 2 . . . . . . . . 5580 1
23 . 1 1 5 5 LEU HB2 H 1 2.102 0.025 . 2 . . . . . . . . 5580 1
24 . 1 1 5 5 LEU HG H 1 0.877 0.025 . 1 . . . . . . . . 5580 1
25 . 1 1 6 6 PRO HA H 1 4.349 0.025 . 1 . . . . . . . . 5580 1
26 . 1 1 6 6 PRO HB3 H 1 1.931 0.025 . 2 . . . . . . . . 5580 1
27 . 1 1 6 6 PRO HB2 H 1 2.189 0.025 . 2 . . . . . . . . 5580 1
28 . 1 1 6 6 PRO HG3 H 1 1.809 0.025 . 2 . . . . . . . . 5580 1
29 . 1 1 6 6 PRO HG2 H 1 1.930 0.025 . 2 . . . . . . . . 5580 1
30 . 1 1 6 6 PRO HD3 H 1 3.634 0.025 . 2 . . . . . . . . 5580 1
31 . 1 1 6 6 PRO HD2 H 1 3.685 0.025 . 2 . . . . . . . . 5580 1
32 . 1 1 7 7 GLY H H 1 8.792 0.025 . 1 . . . . . . . . 5580 1
33 . 1 1 7 7 GLY HA3 H 1 3.964 0.025 . 1 . . . . . . . . 5580 1
34 . 1 1 7 7 GLY HA2 H 1 3.964 0.025 . 1 . . . . . . . . 5580 1
35 . 1 1 8 8 GLY H H 1 8.708 0.025 . 1 . . . . . . . . 5580 1
36 . 1 1 8 8 GLY HA3 H 1 3.850 0.025 . 2 . . . . . . . . 5580 1
37 . 1 1 8 8 GLY HA2 H 1 3.961 0.025 . 2 . . . . . . . . 5580 1
38 . 1 1 9 9 GLY H H 1 8.284 0.025 . 1 . . . . . . . . 5580 1
39 . 1 1 9 9 GLY HA3 H 1 3.847 0.025 . 2 . . . . . . . . 5580 1
40 . 1 1 9 9 GLY HA2 H 1 4.120 0.025 . 2 . . . . . . . . 5580 1
41 . 1 1 10 10 GLY H H 1 8.063 0.025 . 1 . . . . . . . . 5580 1
42 . 1 1 10 10 GLY HA3 H 1 3.968 0.025 . 2 . . . . . . . . 5580 1
43 . 1 1 10 10 GLY HA2 H 1 4.035 0.025 . 2 . . . . . . . . 5580 1
44 . 1 1 11 11 VAL H H 1 8.398 0.025 . 1 . . . . . . . . 5580 1
45 . 1 1 11 11 VAL HA H 1 4.235 0.025 . 1 . . . . . . . . 5580 1
46 . 1 1 11 11 VAL HB H 1 2.082 0.025 . 1 . . . . . . . . 5580 1
47 . 1 1 12 12 CYS H H 1 8.710 0.025 . 1 . . . . . . . . 5580 1
48 . 1 1 12 12 CYS HA H 1 4.159 0.025 . 1 . . . . . . . . 5580 1
49 . 1 1 12 12 CYS HB3 H 1 2.775 0.025 . 2 . . . . . . . . 5580 1
50 . 1 1 12 12 CYS HB2 H 1 2.879 0.025 . 2 . . . . . . . . 5580 1
51 . 1 1 13 13 ABA H H 1 8.175 0.025 . 1 . . . . . . . . 5580 1
52 . 1 1 13 13 ABA HA H 1 4.694 0.025 . 1 . . . . . . . . 5580 1
53 . 1 1 13 13 ABA HB H 1 3.902 0.025 . 1 . . . . . . . . 5580 1
54 . 1 1 13 13 ABA HG1 H 1 1.316 0.025 . 1 . . . . . . . . 5580 1
55 . 1 1 14 14 LEU H H 1 8.105 0.025 . 1 . . . . . . . . 5580 1
56 . 1 1 14 14 LEU HA H 1 4.946 0.025 . 1 . . . . . . . . 5580 1
57 . 1 1 14 14 LEU HB3 H 1 1.482 0.025 . 2 . . . . . . . . 5580 1
58 . 1 1 14 14 LEU HB2 H 1 1.708 0.025 . 2 . . . . . . . . 5580 1
59 . 1 1 14 14 LEU HG H 1 1.380 0.025 . 1 . . . . . . . . 5580 1
60 . 1 1 14 14 LEU HD11 H 1 0.951 0.025 . 2 . . . . . . . . 5580 1
61 . 1 1 14 14 LEU HD12 H 1 0.951 0.025 . 2 . . . . . . . . 5580 1
62 . 1 1 14 14 LEU HD13 H 1 0.951 0.025 . 2 . . . . . . . . 5580 1
63 . 1 1 14 14 LEU HD21 H 1 0.920 0.025 . 2 . . . . . . . . 5580 1
64 . 1 1 14 14 LEU HD22 H 1 0.920 0.025 . 2 . . . . . . . . 5580 1
65 . 1 1 14 14 LEU HD23 H 1 0.920 0.025 . 2 . . . . . . . . 5580 1
66 . 1 1 15 15 ABA H H 1 8.572 0.025 . 1 . . . . . . . . 5580 1
67 . 1 1 15 15 ABA HA H 1 5.025 0.025 . 1 . . . . . . . . 5580 1
68 . 1 1 15 15 ABA HB H 1 3.678 0.025 . 1 . . . . . . . . 5580 1
69 . 1 1 15 15 ABA HG1 H 1 1.380 0.025 . 1 . . . . . . . . 5580 1
70 . 1 1 16 16 DHA H H 1 10.475 0.025 . 1 . . . . . . . . 5580 1
71 . 1 1 16 16 DHA HB2 H 1 5.631 0.025 . 1 . . . . . . . . 5580 1
72 . 1 1 16 16 DHA HB3 H 1 5.236 0.025 . 1 . . . . . . . . 5580 1
73 . 1 1 17 17 GLU H H 1 8.718 0.025 . 1 . . . . . . . . 5580 1
74 . 1 1 17 17 GLU HA H 1 4.240 0.025 . 1 . . . . . . . . 5580 1
75 . 1 1 17 17 GLU HB3 H 1 1.998 0.025 . 2 . . . . . . . . 5580 1
76 . 1 1 17 17 GLU HB2 H 1 2.230 0.025 . 2 . . . . . . . . 5580 1
77 . 1 1 17 17 GLU HG3 H 1 2.401 0.025 . 1 . . . . . . . . 5580 1
78 . 1 1 17 17 GLU HG2 H 1 2.401 0.025 . 1 . . . . . . . . 5580 1
79 . 1 1 18 18 CYS H H 1 8.318 0.025 . 1 . . . . . . . . 5580 1
80 . 1 1 18 18 CYS HA H 1 4.758 0.025 . 1 . . . . . . . . 5580 1
81 . 1 1 18 18 CYS HB3 H 1 2.958 0.025 . 2 . . . . . . . . 5580 1
82 . 1 1 18 18 CYS HB2 H 1 3.249 0.025 . 2 . . . . . . . . 5580 1
83 . 1 1 19 19 ILE H H 1 8.034 0.025 . 1 . . . . . . . . 5580 1
84 . 1 1 19 19 ILE HA H 1 3.904 0.025 . 1 . . . . . . . . 5580 1
85 . 1 1 19 19 ILE HB H 1 2.118 0.025 . 1 . . . . . . . . 5580 1
86 . 1 1 19 19 ILE HG13 H 1 1.650 0.025 . 1 . . . . . . . . 5580 1
87 . 1 1 19 19 ILE HG12 H 1 1.650 0.025 . 1 . . . . . . . . 5580 1
88 . 1 1 19 19 ILE HD11 H 1 0.892 0.025 . 1 . . . . . . . . 5580 1
89 . 1 1 19 19 ILE HD12 H 1 0.892 0.025 . 1 . . . . . . . . 5580 1
90 . 1 1 19 19 ILE HD13 H 1 0.892 0.025 . 1 . . . . . . . . 5580 1
91 . 1 1 19 19 ILE HG21 H 1 0.913 0.025 . 1 . . . . . . . . 5580 1
92 . 1 1 19 19 ILE HG22 H 1 0.913 0.025 . 1 . . . . . . . . 5580 1
93 . 1 1 19 19 ILE HG23 H 1 0.913 0.025 . 1 . . . . . . . . 5580 1
94 . 1 1 20 20 DHL H H 1 8.272 0.025 . 1 . . . . . . . . 5580 1
95 . 1 1 20 20 DHL HA H 1 6.802 0.025 . 1 . . . . . . . . 5580 1
96 . 1 1 20 20 DHL HB2 H 1 5.485 0.025 . 1 . . . . . . . . 5580 1
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save_