Content for NMR-STAR saveframe, "assigned_chemical_shifts_1"
save_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 50246
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'non-exchangeable protons and 31P'
_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 'The protons of the 5-methyl group are marked as H7 in the CS file.'
_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 '2D 1H-1H NOESY' . . . 50246 1
2 '2D 1H-13C HSQC' . . . 50246 1
3 '2D 1H-31H COSY' . . . 50246 1
4 '2D DQF-COSY' . . . 50246 1
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_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
2 $software_2 . . 50246 1
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_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 1 1 U H1' H 1 5.335 0.01 . 1 . . . . . 1 U H1' . 50246 1
2 . 1 . 1 1 1 U H2' H 1 3.843 0.01 . 1 . . . . . 1 U H2' . 50246 1
3 . 1 . 1 1 1 U H3' H 1 4.553 0.01 . 1 . . . . . 1 U H3' . 50246 1
4 . 1 . 1 1 1 U H4' H 1 4.315 0.01 . 1 . . . . . 1 U H4' . 50246 1
5 . 1 . 1 1 1 U H5 H 1 5.717 0.01 . 1 . . . . . 1 U H5 . 50246 1
6 . 1 . 1 1 1 U H5' H 1 4.045 0.01 . 2 . . . . . 1 U H5' . 50246 1
7 . 1 . 1 1 1 U H5'' H 1 4.216 0.01 . 2 . . . . . 1 U H5'' . 50246 1
8 . 1 . 1 1 1 U H6 H 1 7.958 0.01 . 1 . . . . . 1 U H6 . 50246 1
9 . 1 . 1 1 1 U P P 31 -0.947 0.05 . 1 . . . . . 1 U P . 50246 1
10 . 1 . 1 2 2 G H1' H 1 5.898 0.01 . 1 . . . . . 2 G H1' . 50246 1
11 . 1 . 1 2 2 G H2' H 1 5.066 0.01 . 1 . . . . . 2 G H2' . 50246 1
12 . 1 . 1 2 2 G H3' H 1 4.934 0.01 . 1 . . . . . 2 G H3' . 50246 1
13 . 1 . 1 2 2 G H4' H 1 4.610 0.01 . 1 . . . . . 2 G H4' . 50246 1
14 . 1 . 1 2 2 G H5' H 1 4.165 0.01 . 2 . . . . . 2 G H5' . 50246 1
15 . 1 . 1 2 2 G H5'' H 1 4.374 0.01 . 2 . . . . . 2 G H5'' . 50246 1
16 . 1 . 1 2 2 G H8 H 1 8.304 0.01 . 1 . . . . . 2 G H8 . 50246 1
17 . 1 . 1 2 2 G P P 31 -5.007 0.05 . 1 . . . . . 2 G P . 50246 1
18 . 1 . 1 3 3 G H1' H 1 6.247 0.01 . 1 . . . . . 3 G H1' . 50246 1
19 . 1 . 1 3 3 G H2' H 1 4.862 0.01 . 1 . . . . . 3 G H2' . 50246 1
20 . 1 . 1 3 3 G H3' H 1 4.368 0.01 . 1 . . . . . 3 G H3' . 50246 1
21 . 1 . 1 3 3 G H4' H 1 4.728 0.01 . 1 . . . . . 3 G H4' . 50246 1
22 . 1 . 1 3 3 G H5' H 1 4.372 0.01 . 2 . . . . . 3 G H5' . 50246 1
23 . 1 . 1 3 3 G H5'' H 1 4.592 0.01 . 2 . . . . . 3 G H5'' . 50246 1
24 . 1 . 1 3 3 G H8 H 1 8.156 0.01 . 1 . . . . . 3 G H8 . 50246 1
25 . 1 . 1 3 3 G P P 31 -2.050 0.05 . 1 . . . . . 3 G P . 50246 1
26 . 1 . 1 4 4 U H1' H 1 5.428 0.01 . 1 . . . . . 4 U H1' . 50246 1
27 . 1 . 1 4 4 U H2' H 1 4.254 0.01 . 1 . . . . . 4 U H2' . 50246 1
28 . 1 . 1 4 4 U H3' H 1 4.399 0.01 . 1 . . . . . 4 U H3' . 50246 1
29 . 1 . 1 4 4 U H4' H 1 4.527 0.01 . 1 . . . . . 4 U H4' . 50246 1
30 . 1 . 1 4 4 U H5 H 1 4.623 0.01 . 1 . . . . . 4 U H5 . 50246 1
31 . 1 . 1 4 4 U H6 H 1 7.330 0.01 . 1 . . . . . 4 U H6 . 50246 1
32 . 1 . 1 4 4 U P P 31 -2.969 0.05 . 1 . . . . . 4 U P . 50246 1
33 . 1 . 1 5 5 G H1' H 1 5.858 0.01 . 1 . . . . . 5 G H1' . 50246 1
34 . 1 . 1 5 5 G H2' H 1 4.324 0.01 . 1 . . . . . 5 G H2' . 50246 1
35 . 1 . 1 5 5 G H3' H 1 4.976 0.01 . 1 . . . . . 5 G H3' . 50246 1
36 . 1 . 1 5 5 G H4' H 1 4.514 0.01 . 1 . . . . . 5 G H4' . 50246 1
37 . 1 . 1 5 5 G H5' H 1 4.199 0.01 . 2 . . . . . 5 G H5' . 50246 1
38 . 1 . 1 5 5 G H5'' H 1 4.709 0.01 . 2 . . . . . 5 G H5'' . 50246 1
39 . 1 . 1 5 5 G H8 H 1 8.427 0.01 . 1 . . . . . 5 G H8 . 50246 1
40 . 1 . 1 5 5 G P P 31 -5.074 0.05 . 1 . . . . . 5 G P . 50246 1
41 . 1 . 1 6 6 G H1' H 1 6.172 0.01 . 1 . . . . . 6 G H1' . 50246 1
42 . 1 . 1 6 6 G H2' H 1 4.369 0.01 . 1 . . . . . 6 G H2' . 50246 1
43 . 1 . 1 6 6 G H3' H 1 4.747 0.01 . 1 . . . . . 6 G H3' . 50246 1
44 . 1 . 1 6 6 G H4' H 1 4.481 0.01 . 1 . . . . . 6 G H4' . 50246 1
45 . 1 . 1 6 6 G H5' H 1 4.151 0.01 . 2 . . . . . 6 G H5' . 50246 1
46 . 1 . 1 6 6 G H5'' H 1 4.664 0.01 . 2 . . . . . 6 G H5'' . 50246 1
47 . 1 . 1 6 6 G H8 H 1 7.724 0.01 . 1 . . . . . 6 G H8 . 50246 1
48 . 1 . 1 6 6 G P P 31 -4.116 0.05 . 1 . . . . . 6 G P . 50246 1
49 . 1 . 1 7 7 38T H1' H 1 5.728 0.01 . 1 . . . . . 7 T H1' . 50246 1
50 . 1 . 1 7 7 38T H2' H 1 4.043 0.01 . 1 . . . . . 7 T H2' . 50246 1
51 . 1 . 1 7 7 38T H3' H 1 4.225 0.01 . 1 . . . . . 7 T H3' . 50246 1
52 . 1 . 1 7 7 38T H4' H 1 4.177 0.01 . 1 . . . . . 7 T H4' . 50246 1
53 . 1 . 1 7 7 38T H5' H 1 4.058 0.01 . 2 . . . . . 7 T H5' . 50246 1
54 . 1 . 1 7 7 38T H5'' H 1 4.240 0.01 . 2 . . . . . 7 T H5'' . 50246 1
55 . 1 . 1 7 7 38T H6 H 1 7.466 0.01 . 1 . . . . . 7 T H6 . 50246 1
56 . 1 . 1 7 7 38T H7 H 1 1.578 0.01 . 1 . . . . . 7 T H7 . 50246 1
57 . 1 . 1 7 7 38T P P 31 -3.799 0.05 . 1 . . . . . 7 T P . 50246 1
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