Content for NMR-STAR saveframe, "shift_set_2"
save_shift_set_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_2
_Assigned_chem_shift_list.Entry_ID 5247
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $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 'Chemical shifts due to different conformers.'
_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 . 5247 2
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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 3 3 GLY N N 15 111.090 0.03 . 1 . . . . -3 . . . 5247 2
2 . 1 1 3 3 GLY H H 1 8.580 0.02 . 1 . . . . -3 . . . 5247 2
3 . 1 1 3 3 GLY CA C 13 45.451 0.05 . 1 . . . . -3 . . . 5247 2
4 . 1 1 3 3 GLY HA3 H 1 3.982 0.02 . 1 . . . . -3 . . . 5247 2
5 . 1 1 3 3 GLY HA2 H 1 3.982 0.02 . 1 . . . . -3 . . . 5247 2
6 . 1 1 3 3 GLY C C 13 174.345 0.05 . 1 . . . . -3 . . . 5247 2
7 . 1 1 4 4 SER N N 15 116.174 0.03 . 1 . . . . -2 . . . 5247 2
8 . 1 1 4 4 SER H H 1 8.064 0.02 . 1 . . . . -2 . . . 5247 2
9 . 1 1 4 4 SER CA C 13 58.341 0.05 . 1 . . . . -2 . . . 5247 2
10 . 1 1 4 4 SER HA H 1 4.443 0.02 . 1 . . . . -2 . . . 5247 2
11 . 1 1 4 4 SER CB C 13 63.932 0.05 . 1 . . . . -2 . . . 5247 2
12 . 1 1 4 4 SER HB2 H 1 3.874 0.02 . 2 . . . . -2 . . . 5247 2
13 . 1 1 4 4 SER C C 13 174.417 0.05 . 1 . . . . -2 . . . 5247 2
14 . 1 1 5 5 ALA N N 15 126.376 0.03 . 1 . . . . -1 . . . 5247 2
15 . 1 1 5 5 ALA H H 1 8.285 0.02 . 1 . . . . -1 . . . 5247 2
16 . 1 1 5 5 ALA C C 13 177.595 0.05 . 1 . . . . -1 . . . 5247 2
17 . 1 1 6 6 MET N N 15 119.553 0.03 . 1 . . . . 1 . . . 5247 2
18 . 1 1 6 6 MET H H 1 8.130 0.02 . 1 . . . . 1 . . . 5247 2
19 . 1 1 6 6 MET CA C 13 55.304 0.05 . 1 . . . . 1 . . . 5247 2
20 . 1 1 6 6 MET HA H 1 4.447 0.02 . 1 . . . . 1 . . . 5247 2
21 . 1 1 6 6 MET CB C 13 33.092 0.05 . 1 . . . . 1 . . . 5247 2
22 . 1 1 6 6 MET HB3 H 1 1.984 0.02 . 2 . . . . 1 . . . 5247 2
23 . 1 1 6 6 MET HB2 H 1 2.087 0.02 . 2 . . . . 1 . . . 5247 2
24 . 1 1 6 6 MET CG C 13 32.204 0.05 . 1 . . . . 1 . . . 5247 2
25 . 1 1 6 6 MET HG3 H 1 2.431 0.02 . 2 . . . . 1 . . . 5247 2
26 . 1 1 6 6 MET HG2 H 1 2.572 0.02 . 2 . . . . 1 . . . 5247 2
27 . 1 1 6 6 MET C C 13 175.725 0.05 . 1 . . . . 1 . . . 5247 2
28 . 1 1 7 7 ALA N N 15 125.971 0.03 . 1 . . . . 2 . . . 5247 2
29 . 1 1 7 7 ALA H H 1 8.131 0.02 . 1 . . . . 2 . . . 5247 2
30 . 1 1 7 7 ALA C C 13 177.597 0.05 . 1 . . . . 2 . . . 5247 2
31 . 1 1 8 8 ARG N N 15 121.884 0.03 . 1 . . . . 3 . . . 5247 2
32 . 1 1 8 8 ARG H H 1 8.776 0.02 . 1 . . . . 3 . . . 5247 2
33 . 1 1 103 103 PRO CA C 13 63.270 0.05 . 1 . . . . 98 . . . 5247 2
34 . 1 1 103 103 PRO HA H 1 4.393 0.02 . 1 . . . . 98 . . . 5247 2
35 . 1 1 103 103 PRO CB C 13 32.117 0.05 . 1 . . . . 98 . . . 5247 2
36 . 1 1 103 103 PRO HB3 H 1 1.868 0.02 . 2 . . . . 98 . . . 5247 2
37 . 1 1 103 103 PRO HB2 H 1 2.246 0.02 . 2 . . . . 98 . . . 5247 2
38 . 1 1 103 103 PRO CG C 13 27.456 0.05 . 1 . . . . 98 . . . 5247 2
39 . 1 1 103 103 PRO HG2 H 1 1.989 0.02 . 2 . . . . 98 . . . 5247 2
40 . 1 1 103 103 PRO CD C 13 50.741 0.05 . 1 . . . . 98 . . . 5247 2
41 . 1 1 103 103 PRO HD3 H 1 3.656 0.02 . 2 . . . . 98 . . . 5247 2
42 . 1 1 103 103 PRO HD2 H 1 3.768 0.02 . 2 . . . . 98 . . . 5247 2
43 . 1 1 103 103 PRO C C 13 176.829 0.05 . 1 . . . . 98 . . . 5247 2
44 . 1 1 104 104 ARG N N 15 121.684 0.03 . 1 . . . . 99 . . . 5247 2
45 . 1 1 104 104 ARG H H 1 8.253 0.02 . 1 . . . . 99 . . . 5247 2
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save_