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 52496
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 1
_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 .
_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 '1D 1H' . . . 52496 1
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loop_
_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
1 $software_1 . . 52496 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 GLY HA2 H 1 3.62 0.02 . 2 . . . . . 1 GLY HA2 . 52496 1
2 . 1 . 1 1 1 GLY HA3 H 1 3.62 0.02 . 2 . . . . . 1 GLY HA3 . 52496 1
3 . 1 . 1 1 1 GLY CA C 13 40.6 0.2 . 1 . . . . . 1 GLY CA . 52496 1
4 . 1 . 1 2 2 TYR H H 1 7.45 0.02 . 1 . . . . . 2 TYR H . 52496 1
5 . 1 . 1 2 2 TYR HA H 1 4.84 0.02 . 1 . . . . . 2 TYR HA . 52496 1
6 . 1 . 1 2 2 TYR HB2 H 1 2.85 0.02 . 2 . . . . . 2 TYR HB2 . 52496 1
7 . 1 . 1 2 2 TYR HB3 H 1 2.97 0.02 . 2 . . . . . 2 TYR HB3 . 52496 1
8 . 1 . 1 2 2 TYR HD1 H 1 7.06 0.02 . 3 . . . . . 2 TYR HD1 . 52496 1
9 . 1 . 1 2 2 TYR HD2 H 1 7.06 0.02 . 3 . . . . . 2 TYR HD2 . 52496 1
10 . 1 . 1 2 2 TYR HE1 H 1 6.73 0.02 . 3 . . . . . 2 TYR HE1 . 52496 1
11 . 1 . 1 2 2 TYR HE2 H 1 6.73 0.02 . 3 . . . . . 2 TYR HE2 . 52496 1
12 . 1 . 1 2 2 TYR CA C 13 51.1 0.2 . 1 . . . . . 2 TYR CA . 52496 1
13 . 1 . 1 2 2 TYR CB C 13 36.3 0.2 . 1 . . . . . 2 TYR CB . 52496 1
14 . 1 . 1 2 2 TYR CD1 C 13 130.6 0.2 . 3 . . . . . 2 TYR CD1 . 52496 1
15 . 1 . 1 2 2 TYR CD2 C 13 130.6 0.2 . 3 . . . . . 2 TYR CD2 . 52496 1
16 . 1 . 1 2 2 TYR CE1 C 13 115.2 0.2 . 3 . . . . . 2 TYR CE1 . 52496 1
17 . 1 . 1 2 2 TYR CE2 C 13 115.2 0.2 . 3 . . . . . 2 TYR CE2 . 52496 1
18 . 1 . 1 2 2 TYR N N 15 120.8 0.2 . 1 . . . . . 2 TYR N . 52496 1
19 . 1 . 1 3 3 CPI HA H 1 5.10 0.02 . 1 . . . . . 3 CPI HA . 52496 1
20 . 1 . 1 3 3 CPI HB2 H 1 1.20 0.02 . 2 . . . . . 3 CPI HB2 . 52496 1
21 . 1 . 1 3 3 CPI HB3 H 1 2.17 0.02 . 2 . . . . . 3 CPI HB3 . 52496 1
22 . 1 . 1 3 3 CPI HG2 H 1 1.42 0.02 . 2 . . . . . 3 CPI HG2 . 52496 1
23 . 1 . 1 3 3 CPI HG3 H 1 1.32 0.02 . 2 . . . . . 3 CPI HG3 . 52496 1
24 . 1 . 1 3 3 CPI HD2 H 1 0.74 0.02 . 2 . . . . . 3 CPI HD2 . 52496 1
25 . 1 . 1 3 3 CPI HD3 H 1 1.41 0.02 . 2 . . . . . 3 CPI HD3 . 52496 1
26 . 1 . 1 3 3 CPI HE2 H 1 3.70 0.02 . 2 . . . . . 3 CPI HE2 . 52496 1
27 . 1 . 1 3 3 CPI HE3 H 1 2.88 0.02 . 2 . . . . . 3 CPI HE3 . 52496 1
28 . 1 . 1 3 3 CPI CA C 13 52.4 0.2 . 1 . . . . . 3 CPI CA . 52496 1
29 . 1 . 1 3 3 CPI CB C 13 24.8 0.2 . 1 . . . . . 3 CPI CB . 52496 1
30 . 1 . 1 3 3 CPI CG C 13 20.3 0.2 . 1 . . . . . 3 CPI CG . 52496 1
31 . 1 . 1 3 3 CPI CD C 13 24.6 0.2 . 1 . . . . . 3 CPI CD . 52496 1
32 . 1 . 1 3 3 CPI CE C 13 43.7 0.2 . 1 . . . . . 3 CPI CE . 52496 1
33 . 1 . 1 4 4 TYR H H 1 6.95 0.02 . 1 . . . . . 4 TYR H . 52496 1
34 . 1 . 1 4 4 TYR HA H 1 4.90 0.02 . 1 . . . . . 4 TYR HA . 52496 1
35 . 1 . 1 4 4 TYR HB2 H 1 2.85 0.02 . 2 . . . . . 4 TYR HB2 . 52496 1
36 . 1 . 1 4 4 TYR HB3 H 1 2.85 0.02 . 2 . . . . . 4 TYR HB3 . 52496 1
37 . 1 . 1 4 4 TYR HD1 H 1 7.00 0.02 . 3 . . . . . 4 TYR HD1 . 52496 1
38 . 1 . 1 4 4 TYR HD2 H 1 7.00 0.02 . 3 . . . . . 4 TYR HD2 . 52496 1
39 . 1 . 1 4 4 TYR HE1 H 1 6.73 0.02 . 3 . . . . . 4 TYR HE1 . 52496 1
40 . 1 . 1 4 4 TYR HE2 H 1 6.73 0.02 . 3 . . . . . 4 TYR HE2 . 52496 1
41 . 1 . 1 4 4 TYR CA C 13 50.8 0.2 . 1 . . . . . 4 TYR CA . 52496 1
42 . 1 . 1 4 4 TYR CB C 13 37.3 0.2 . 1 . . . . . 4 TYR CB . 52496 1
43 . 1 . 1 4 4 TYR CD1 C 13 130.7 0.2 . 3 . . . . . 4 TYR CD1 . 52496 1
44 . 1 . 1 4 4 TYR CD2 C 13 130.7 0.2 . 3 . . . . . 4 TYR CD2 . 52496 1
45 . 1 . 1 4 4 TYR CE1 C 13 115.2 0.2 . 3 . . . . . 4 TYR CE1 . 52496 1
46 . 1 . 1 4 4 TYR CE2 C 13 115.2 0.2 . 3 . . . . . 4 TYR CE2 . 52496 1
47 . 1 . 1 4 4 TYR N N 15 115.8 0.2 . 1 . . . . . 4 TYR N . 52496 1
48 . 1 . 1 5 5 CPI HA H 1 4.90 0.02 . 1 . . . . . 5 CPI HA . 52496 1
49 . 1 . 1 5 5 CPI HB2 H 1 1.46 0.02 . 2 . . . . . 5 CPI HB2 . 52496 1
50 . 1 . 1 5 5 CPI HB3 H 1 1.99 0.02 . 2 . . . . . 5 CPI HB3 . 52496 1
51 . 1 . 1 5 5 CPI HG2 H 1 1.47 0.02 . 2 . . . . . 5 CPI HG2 . 52496 1
52 . 1 . 1 5 5 CPI HG3 H 1 1.23 0.02 . 2 . . . . . 5 CPI HG3 . 52496 1
53 . 1 . 1 5 5 CPI HD2 H 1 0.93 0.02 . 2 . . . . . 5 CPI HD2 . 52496 1
54 . 1 . 1 5 5 CPI HD3 H 1 1.49 0.02 . 2 . . . . . 5 CPI HD3 . 52496 1
55 . 1 . 1 5 5 CPI HE2 H 1 3.64 0.02 . 2 . . . . . 5 CPI HE2 . 52496 1
56 . 1 . 1 5 5 CPI HE3 H 1 3.35 0.02 . 2 . . . . . 5 CPI HE3 . 52496 1
57 . 1 . 1 5 5 CPI CA C 13 52.5 0.2 . 1 . . . . . 5 CPI CA . 52496 1
58 . 1 . 1 5 5 CPI CB C 13 26.8 0.2 . 1 . . . . . 5 CPI CB . 52496 1
59 . 1 . 1 5 5 CPI CG C 13 19.7 0.2 . 1 . . . . . 5 CPI CG . 52496 1
60 . 1 . 1 5 5 CPI CD C 13 24.2 0.2 . 1 . . . . . 5 CPI CD . 52496 1
61 . 1 . 1 5 5 CPI CE C 13 43.7 0.2 . 1 . . . . . 5 CPI CE . 52496 1
62 . 1 . 1 6 6 TYR H H 1 8.21 0.02 . 1 . . . . . 6 TYR H . 52496 1
63 . 1 . 1 6 6 TYR HA H 1 4.73 0.02 . 1 . . . . . 6 TYR HA . 52496 1
64 . 1 . 1 6 6 TYR HB2 H 1 2.86 0.02 . 2 . . . . . 6 TYR HB2 . 52496 1
65 . 1 . 1 6 6 TYR HB3 H 1 2.86 0.02 . 2 . . . . . 6 TYR HB3 . 52496 1
66 . 1 . 1 6 6 TYR HD1 H 1 7.04 0.02 . 3 . . . . . 6 TYR HD1 . 52496 1
67 . 1 . 1 6 6 TYR HD2 H 1 7.04 0.02 . 3 . . . . . 6 TYR HD2 . 52496 1
68 . 1 . 1 6 6 TYR HE1 H 1 6.73 0.02 . 3 . . . . . 6 TYR HE1 . 52496 1
69 . 1 . 1 6 6 TYR HE2 H 1 6.73 0.02 . 3 . . . . . 6 TYR HE2 . 52496 1
70 . 1 . 1 6 6 TYR CA C 13 51.3 0.2 . 1 . . . . . 6 TYR CA . 52496 1
71 . 1 . 1 6 6 TYR CB C 13 36.0 0.2 . 1 . . . . . 6 TYR CB . 52496 1
72 . 1 . 1 6 6 TYR CD1 C 13 130.7 0.2 . 3 . . . . . 6 TYR CD1 . 52496 1
73 . 1 . 1 6 6 TYR CD2 C 13 130.7 0.2 . 3 . . . . . 6 TYR CD2 . 52496 1
74 . 1 . 1 6 6 TYR CE1 C 13 115.2 0.2 . 3 . . . . . 6 TYR CE1 . 52496 1
75 . 1 . 1 6 6 TYR CE2 C 13 115.2 0.2 . 3 . . . . . 6 TYR CE2 . 52496 1
76 . 1 . 1 6 6 TYR N N 15 121.9 0.2 . 1 . . . . . 6 TYR N . 52496 1
77 . 1 . 1 7 7 CPI HA H 1 4.98 0.02 . 1 . . . . . 7 CPI HA . 52496 1
78 . 1 . 1 7 7 CPI HB2 H 1 1.13 0.02 . 2 . . . . . 7 CPI HB2 . 52496 1
79 . 1 . 1 7 7 CPI HB3 H 1 2.17 0.02 . 2 . . . . . 7 CPI HB3 . 52496 1
80 . 1 . 1 7 7 CPI HG2 H 1 1.40 0.02 . 2 . . . . . 7 CPI HG2 . 52496 1
81 . 1 . 1 7 7 CPI HG3 H 1 1.19 0.02 . 2 . . . . . 7 CPI HG3 . 52496 1
82 . 1 . 1 7 7 CPI HD2 H 1 0.41 0.02 . 2 . . . . . 7 CPI HD2 . 52496 1
83 . 1 . 1 7 7 CPI HD3 H 1 1.29 0.02 . 2 . . . . . 7 CPI HD3 . 52496 1
84 . 1 . 1 7 7 CPI HE2 H 1 3.61 0.02 . 2 . . . . . 7 CPI HE2 . 52496 1
85 . 1 . 1 7 7 CPI HE3 H 1 2.93 0.02 . 2 . . . . . 7 CPI HE3 . 52496 1
86 . 1 . 1 7 7 CPI CA C 13 52.5 0.2 . 1 . . . . . 7 CPI CA . 52496 1
87 . 1 . 1 7 7 CPI CB C 13 24.9 0.2 . 1 . . . . . 7 CPI CB . 52496 1
88 . 1 . 1 7 7 CPI CG C 13 20.1 0.2 . 1 . . . . . 7 CPI CG . 52496 1
89 . 1 . 1 7 7 CPI CD C 13 24.3 0.2 . 1 . . . . . 7 CPI CD . 52496 1
90 . 1 . 1 7 7 CPI CE C 13 43.7 0.2 . 1 . . . . . 7 CPI CE . 52496 1
91 . 1 . 1 8 8 NME HN1 H 1 5.63 0.02 . 2 . . . . . 8 NH2 H1 . 52496 1
92 . 1 . 1 8 8 NME HN2 H 1 6.78 0.02 . 2 . . . . . 8 NH2 H2 . 52496 1
93 . 1 . 1 8 8 NME N N 15 99.3 0.2 . 1 . . . . . 8 NH2 N . 52496 1
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