Content for NMR-STAR saveframe, "assigned_chemical_shifts_one"
save_assigned_chemical_shifts_one
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one
_Assigned_chem_shift_list.Entry_ID 4179
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one
_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
;
There was a minor conformer present due to cis-trans isomerization about the
N-acetyl-proline peptide bond. Chemical shifts of the NH and alpha
protons are reported for Pro5-Tyr10 of the minor conformer and for the
beta proton of Ser6. The remaining protons appeared to have the same
chemical shift as in both the cis and the trans conformers or they were
not assigned.
;
_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_one . 4179 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 PRO HA H 1 4.61 . . 1 . . . . . . . . 4179 1
2 . 1 1 1 1 PRO HB2 H 1 1.95 . . 2 . . . . . . . . 4179 1
3 . 1 1 1 1 PRO HB3 H 1 1.86 . . 2 . . . . . . . . 4179 1
4 . 1 1 1 1 PRO HG2 H 1 2.10 . . 1 . . . . . . . . 4179 1
5 . 1 1 1 1 PRO HG3 H 1 2.10 . . 1 . . . . . . . . 4179 1
6 . 1 1 1 1 PRO HD2 H 1 2.40 . . 1 . . . . . . . . 4179 1
7 . 1 1 1 1 PRO HD3 H 1 2.40 . . 1 . . . . . . . . 4179 1
8 . 1 1 2 2 SER H H 1 8.38 . . 1 . . . . . . . . 4179 1
9 . 1 1 2 2 SER HA H 1 4.35 . . 1 . . . . . . . . 4179 1
10 . 1 1 2 2 SER HB2 H 1 3.82 . . 1 . . . . . . . . 4179 1
11 . 1 1 2 2 SER HB3 H 1 3.82 . . 1 . . . . . . . . 4179 1
12 . 1 1 3 3 VAL H H 1 8.03 . . 1 . . . . . . . . 4179 1
13 . 1 1 3 3 VAL HA H 1 4.07 . . 1 . . . . . . . . 4179 1
14 . 1 1 3 3 VAL HB H 1 2.08 . . 1 . . . . . . . . 4179 1
15 . 1 1 3 3 VAL HG11 H 1 0.92 . . 1 . . . . . . . . 4179 1
16 . 1 1 3 3 VAL HG12 H 1 0.92 . . 1 . . . . . . . . 4179 1
17 . 1 1 3 3 VAL HG13 H 1 0.92 . . 1 . . . . . . . . 4179 1
18 . 1 1 3 3 VAL HG21 H 1 0.92 . . 1 . . . . . . . . 4179 1
19 . 1 1 3 3 VAL HG22 H 1 0.92 . . 1 . . . . . . . . 4179 1
20 . 1 1 3 3 VAL HG23 H 1 0.92 . . 1 . . . . . . . . 4179 1
21 . 1 1 4 4 ARG H H 1 8.31 . . 1 . . . . . . . . 4179 1
22 . 1 1 4 4 ARG HA H 1 4.18 . . 1 . . . . . . . . 4179 1
23 . 1 1 4 4 ARG HB2 H 1 1.57 . . 2 . . . . . . . . 4179 1
24 . 1 1 4 4 ARG HB3 H 1 1.52 . . 2 . . . . . . . . 4179 1
25 . 1 1 4 4 ARG HG2 H 1 1.70 . . 1 . . . . . . . . 4179 1
26 . 1 1 4 4 ARG HG3 H 1 1.70 . . 1 . . . . . . . . 4179 1
27 . 1 1 4 4 ARG HD2 H 1 3.14 . . 2 . . . . . . . . 4179 1
28 . 1 1 4 4 ARG HD3 H 1 3.90 . . 2 . . . . . . . . 4179 1
29 . 1 1 5 5 LYS H H 1 8.25 . . 1 . . . . . . . . 4179 1
30 . 1 1 5 5 LYS HA H 1 4.17 . . 1 . . . . . . . . 4179 1
31 . 1 1 5 5 LYS HB2 H 1 1.32 . . 2 . . . . . . . . 4179 1
32 . 1 1 5 5 LYS HB3 H 1 1.23 . . 2 . . . . . . . . 4179 1
33 . 1 1 5 5 LYS HG2 H 1 1.65 . . 1 . . . . . . . . 4179 1
34 . 1 1 5 5 LYS HG3 H 1 1.65 . . 1 . . . . . . . . 4179 1
35 . 1 1 5 5 LYS HD2 H 1 2.93 . . 1 . . . . . . . . 4179 1
36 . 1 1 5 5 LYS HD3 H 1 2.93 . . 1 . . . . . . . . 4179 1
37 . 1 1 6 6 TYR H H 1 8.19 . . 1 . . . . . . . . 4179 1
38 . 1 1 6 6 TYR HA H 1 4.41 . . 1 . . . . . . . . 4179 1
39 . 1 1 6 6 TYR HB2 H 1 3.05 . . 2 . . . . . . . . 4179 1
40 . 1 1 6 6 TYR HB3 H 1 2.89 . . 2 . . . . . . . . 4179 1
41 . 1 1 7 7 ALA H H 1 8.20 . . 1 . . . . . . . . 4179 1
42 . 1 1 7 7 ALA HA H 1 4.21 . . 1 . . . . . . . . 4179 1
43 . 1 1 7 7 ALA HB1 H 1 1.36 . . 1 . . . . . . . . 4179 1
44 . 1 1 7 7 ALA HB2 H 1 1.36 . . 1 . . . . . . . . 4179 1
45 . 1 1 7 7 ALA HB3 H 1 1.36 . . 1 . . . . . . . . 4179 1
46 . 1 1 8 8 ARG H H 1 8.24 . . 1 . . . . . . . . 4179 1
47 . 1 1 8 8 ARG HA H 1 4.18 . . 1 . . . . . . . . 4179 1
48 . 1 1 8 8 ARG HB2 H 1 1.63 . . 1 . . . . . . . . 4179 1
49 . 1 1 8 8 ARG HB3 H 1 1.63 . . 1 . . . . . . . . 4179 1
50 . 1 1 8 8 ARG HG2 H 1 1.83 . . 2 . . . . . . . . 4179 1
51 . 1 1 8 8 ARG HG3 H 1 1.76 . . 2 . . . . . . . . 4179 1
52 . 1 1 8 8 ARG HD2 H 1 4.08 . . 2 . . . . . . . . 4179 1
53 . 1 1 8 8 ARG HD3 H 1 3.19 . . 2 . . . . . . . . 4179 1
54 . 1 1 8 8 ARG HE H 1 7.20 . . 1 . . . . . . . . 4179 1
55 . 1 1 9 9 GLU H H 1 8.48 . . 1 . . . . . . . . 4179 1
56 . 1 1 9 9 GLU HA H 1 4.23 . . 1 . . . . . . . . 4179 1
57 . 1 1 9 9 GLU HB2 H 1 1.97 . . 1 . . . . . . . . 4179 1
58 . 1 1 9 9 GLU HB3 H 1 1.97 . . 1 . . . . . . . . 4179 1
59 . 1 1 9 9 GLU HG2 H 1 2.29 . . 2 . . . . . . . . 4179 1
60 . 1 1 9 9 GLU HG3 H 1 2.06 . . 2 . . . . . . . . 4179 1
61 . 1 1 10 10 LYS H H 1 8.40 . . 1 . . . . . . . . 4179 1
62 . 1 1 10 10 LYS HA H 1 4.21 . . 1 . . . . . . . . 4179 1
63 . 1 1 10 10 LYS HB2 H 1 1.80 . . 1 . . . . . . . . 4179 1
64 . 1 1 10 10 LYS HB3 H 1 1.80 . . 1 . . . . . . . . 4179 1
65 . 1 1 10 10 LYS HG2 H 1 1.67 . . 2 . . . . . . . . 4179 1
66 . 1 1 10 10 LYS HG3 H 1 1.44 . . 2 . . . . . . . . 4179 1
67 . 1 1 10 10 LYS HD2 H 1 2.97 . . 1 . . . . . . . . 4179 1
68 . 1 1 10 10 LYS HD3 H 1 2.97 . . 1 . . . . . . . . 4179 1
69 . 1 1 10 10 LYS HE2 H 1 3.92 . . 1 . . . . . . . . 4179 1
70 . 1 1 10 10 LYS HE3 H 1 3.92 . . 1 . . . . . . . . 4179 1
71 . 1 1 11 11 GLY H H 1 8.41 . . 1 . . . . . . . . 4179 1
72 . 1 1 11 11 GLY HA2 H 1 3.93 . . 1 . . . . . . . . 4179 1
73 . 1 1 11 11 GLY HA3 H 1 3.93 . . 1 . . . . . . . . 4179 1
74 . 1 1 12 12 VAL H H 1 7.97 . . 1 . . . . . . . . 4179 1
75 . 1 1 12 12 VAL HA H 1 4.07 . . 1 . . . . . . . . 4179 1
76 . 1 1 12 12 VAL HB H 1 2.09 . . 1 . . . . . . . . 4179 1
77 . 1 1 12 12 VAL HG11 H 1 0.94 . . 1 . . . . . . . . 4179 1
78 . 1 1 12 12 VAL HG12 H 1 0.94 . . 1 . . . . . . . . 4179 1
79 . 1 1 12 12 VAL HG13 H 1 0.94 . . 1 . . . . . . . . 4179 1
80 . 1 1 12 12 VAL HG21 H 1 0.94 . . 1 . . . . . . . . 4179 1
81 . 1 1 12 12 VAL HG22 H 1 0.94 . . 1 . . . . . . . . 4179 1
82 . 1 1 12 12 VAL HG23 H 1 0.94 . . 1 . . . . . . . . 4179 1
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