Content for NMR-STAR saveframe, assigned_chemical_shifts_2
save_assigned_chemical_shifts_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2
_Assigned_chem_shift_list.Entry_ID 52581
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Name 'Assigned chemical shifts for HBpep GY23 at pH 4.5'
_Assigned_chem_shift_list.Sample_condition_list_ID 2
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2
_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
2 '2D 1H-1H NOESY' . . . 52581 2
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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 . . 52581 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_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 2 2 HIS H H 1 8.795 0.020 . 1 . . . . . 2 HIS H . 52581 2
2 . 1 . 1 2 2 HIS HA H 1 4.800 0.020 . 1 . . . . . 2 HIS HA . 52581 2
3 . 1 . 1 3 3 GLY H H 1 8.546 0.020 . 1 . . . . . 3 GLY H . 52581 2
4 . 1 . 1 3 3 GLY HA2 H 1 3.913 0.020 . 1 . . . . . 3 GLY HA2 . 52581 2
5 . 1 . 1 3 3 GLY HA3 H 1 3.913 0.020 . 1 . . . . . 3 GLY HA3 . 52581 2
6 . 1 . 1 4 4 LEU H H 1 8.218 0.020 . 1 . . . . . 4 LEU H . 52581 2
7 . 1 . 1 4 4 LEU HA H 1 4.229 0.020 . 1 . . . . . 4 LEU HA . 52581 2
8 . 1 . 1 4 4 LEU HB2 H 1 1.423 0.020 . 1 . . . . . 4 LEU HB2 . 52581 2
9 . 1 . 1 4 4 LEU HB3 H 1 1.423 0.020 . 1 . . . . . 4 LEU HB3 . 52581 2
10 . 1 . 1 4 4 LEU HG H 1 1.323 0.020 . 1 . . . . . 4 LEU HG . 52581 2
11 . 1 . 1 4 4 LEU HD11 H 1 0.838 0.020 . 1 . . . . . 4 LEU HD1 . 52581 2
12 . 1 . 1 4 4 LEU HD12 H 1 0.838 0.020 . 1 . . . . . 4 LEU HD1 . 52581 2
13 . 1 . 1 4 4 LEU HD13 H 1 0.838 0.020 . 1 . . . . . 4 LEU HD1 . 52581 2
14 . 1 . 1 4 4 LEU HD21 H 1 0.838 0.020 . 1 . . . . . 4 LEU HD2 . 52581 2
15 . 1 . 1 4 4 LEU HD22 H 1 0.838 0.020 . 1 . . . . . 4 LEU HD2 . 52581 2
16 . 1 . 1 4 4 LEU HD23 H 1 0.838 0.020 . 1 . . . . . 4 LEU HD2 . 52581 2
17 . 1 . 1 5 5 TYR H H 1 8.247 0.020 . 1 . . . . . 5 TYR H . 52581 2
18 . 1 . 1 5 5 TYR HA H 1 4.541 0.020 . 1 . . . . . 5 TYR HA . 52581 2
19 . 1 . 1 5 5 TYR HB2 H 1 3.048 0.020 . 2 . . . . . 5 TYR HB2 . 52581 2
20 . 1 . 1 5 5 TYR HB3 H 1 2.888 0.020 . 2 . . . . . 5 TYR HB3 . 52581 2
21 . 1 . 1 5 5 TYR HD1 H 1 7.041 0.020 . 3 . . . . . 5 TYR HD1 . 52581 2
22 . 1 . 1 5 5 TYR HD2 H 1 7.031 0.020 . 3 . . . . . 5 TYR HD2 . 52581 2
23 . 1 . 1 6 6 GLY H H 1 8.257 0.020 . 1 . . . . . 6 GLY H . 52581 2
24 . 1 . 1 6 6 GLY HA2 H 1 3.874 0.020 . 1 . . . . . 6 GLY HA2 . 52581 2
25 . 1 . 1 6 6 GLY HA3 H 1 3.874 0.020 . 1 . . . . . 6 GLY HA3 . 52581 2
26 . 1 . 1 7 7 ALA H H 1 8.187 0.020 . 1 . . . . . 7 ALA H . 52581 2
27 . 1 . 1 7 7 ALA HA H 1 4.263 0.020 . 1 . . . . . 7 ALA HA . 52581 2
28 . 1 . 1 7 7 ALA HB1 H 1 1.362 0.020 . 1 . . . . . 7 ALA HB . 52581 2
29 . 1 . 1 7 7 ALA HB2 H 1 1.362 0.020 . 1 . . . . . 7 ALA HB . 52581 2
30 . 1 . 1 7 7 ALA HB3 H 1 1.362 0.020 . 1 . . . . . 7 ALA HB . 52581 2
31 . 1 . 1 8 8 GLY H H 1 8.367 0.020 . 1 . . . . . 8 GLY H . 52581 2
32 . 1 . 1 8 8 GLY HA2 H 1 3.833 0.020 . 1 . . . . . 8 GLY HA2 . 52581 2
33 . 1 . 1 8 8 GLY HA3 H 1 3.833 0.020 . 1 . . . . . 8 GLY HA3 . 52581 2
34 . 1 . 1 9 9 PHE H H 1 8.037 0.020 . 1 . . . . . 9 PHE H . 52581 2
35 . 1 . 1 9 9 PHE HA H 1 4.550 0.020 . 1 . . . . . 9 PHE HA . 52581 2
36 . 1 . 1 9 9 PHE HB2 H 1 3.085 0.020 . 2 . . . . . 9 PHE HB2 . 52581 2
37 . 1 . 1 9 9 PHE HB3 H 1 2.985 0.020 . 2 . . . . . 9 PHE HB3 . 52581 2
38 . 1 . 1 9 9 PHE HD1 H 1 7.182 0.020 . 1 . . . . . 9 PHE HD1 . 52581 2
39 . 1 . 1 9 9 PHE HD2 H 1 7.182 0.020 . 1 . . . . . 9 PHE HD2 . 52581 2
40 . 1 . 1 9 9 PHE HE1 H 1 7.271 0.020 . 1 . . . . . 9 PHE HE1 . 52581 2
41 . 1 . 1 9 9 PHE HE2 H 1 7.271 0.020 . 1 . . . . . 9 PHE HE2 . 52581 2
42 . 1 . 1 10 10 ALA H H 1 8.287 0.020 . 1 . . . . . 10 ALA H . 52581 2
43 . 1 . 1 10 10 ALA HA H 1 4.242 0.020 . 1 . . . . . 10 ALA HA . 52581 2
44 . 1 . 1 10 10 ALA HB1 H 1 1.302 0.020 . 1 . . . . . 10 ALA HB . 52581 2
45 . 1 . 1 10 10 ALA HB2 H 1 1.302 0.020 . 1 . . . . . 10 ALA HB . 52581 2
46 . 1 . 1 10 10 ALA HB3 H 1 1.302 0.020 . 1 . . . . . 10 ALA HB . 52581 2
47 . 1 . 1 11 11 GLY H H 1 7.858 0.020 . 1 . . . . . 11 GLY H . 52581 2
48 . 1 . 1 11 11 GLY HA2 H 1 3.823 0.020 . 1 . . . . . 11 GLY HA2 . 52581 2
49 . 1 . 1 11 11 GLY HA3 H 1 3.823 0.020 . 1 . . . . . 11 GLY HA3 . 52581 2
50 . 1 . 1 12 12 HIS H H 1 8.336 0.020 . 1 . . . . . 12 HIS H . 52581 2
51 . 1 . 1 12 12 HIS HA H 1 4.700 0.020 . 1 . . . . . 12 HIS HA . 52581 2
52 . 1 . 1 12 12 HIS HB2 H 1 3.285 0.020 . 2 . . . . . 12 HIS HB2 . 52581 2
53 . 1 . 1 12 12 HIS HB3 H 1 3.126 0.020 . 2 . . . . . 12 HIS HB3 . 52581 2
54 . 1 . 1 12 12 HIS HD2 H 1 7.251 0.020 . 1 . . . . . 12 HIS HD2 . 52581 2
55 . 1 . 1 13 13 GLY H H 1 8.476 0.020 . 1 . . . . . 13 GLY H . 52581 2
56 . 1 . 1 13 13 GLY HA2 H 1 3.914 0.020 . 1 . . . . . 13 GLY HA2 . 52581 2
57 . 1 . 1 13 13 GLY HA3 H 1 3.914 0.020 . 1 . . . . . 13 GLY HA3 . 52581 2
58 . 1 . 1 14 14 LEU H H 1 8.167 0.020 . 1 . . . . . 14 LEU H . 52581 2
59 . 1 . 1 14 14 LEU HA H 1 4.273 0.020 . 1 . . . . . 14 LEU HA . 52581 2
60 . 1 . 1 14 14 LEU HB2 H 1 1.529 0.020 . 1 . . . . . 14 LEU HB2 . 52581 2
61 . 1 . 1 14 14 LEU HB3 H 1 1.529 0.020 . 1 . . . . . 14 LEU HB3 . 52581 2
62 . 1 . 1 14 14 LEU HG H 1 1.440 0.020 . 1 . . . . . 14 LEU HG . 52581 2
63 . 1 . 1 14 14 LEU HD11 H 1 0.852 0.020 . 1 . . . . . 14 LEU HD1 . 52581 2
64 . 1 . 1 14 14 LEU HD12 H 1 0.852 0.020 . 1 . . . . . 14 LEU HD1 . 52581 2
65 . 1 . 1 14 14 LEU HD13 H 1 0.852 0.020 . 1 . . . . . 14 LEU HD1 . 52581 2
66 . 1 . 1 14 14 LEU HD21 H 1 0.852 0.020 . 1 . . . . . 14 LEU HD2 . 52581 2
67 . 1 . 1 14 14 LEU HD22 H 1 0.852 0.020 . 1 . . . . . 14 LEU HD2 . 52581 2
68 . 1 . 1 14 14 LEU HD23 H 1 0.852 0.020 . 1 . . . . . 14 LEU HD2 . 52581 2
69 . 1 . 1 15 15 HIS H H 1 8.566 0.020 . 1 . . . . . 15 HIS H . 52581 2
70 . 1 . 1 15 15 HIS HA H 1 4.681 0.020 . 1 . . . . . 15 HIS HA . 52581 2
71 . 1 . 1 15 15 HIS HB2 H 1 3.255 0.020 . 2 . . . . . 15 HIS HB2 . 52581 2
72 . 1 . 1 15 15 HIS HB3 H 1 3.108 0.020 . 2 . . . . . 15 HIS HB3 . 52581 2
73 . 1 . 1 15 15 HIS HD2 H 1 7.241 0.020 . 1 . . . . . 15 HIS HD2 . 52581 2
74 . 1 . 1 16 16 GLY H H 1 8.277 0.020 . 1 . . . . . 16 GLY H . 52581 2
75 . 1 . 1 16 16 GLY HA2 H 1 3.863 0.020 . 1 . . . . . 16 GLY HA2 . 52581 2
76 . 1 . 1 16 16 GLY HA3 H 1 3.863 0.020 . 1 . . . . . 16 GLY HA3 . 52581 2
77 . 1 . 1 17 17 PHE H H 1 8.177 0.020 . 1 . . . . . 17 PHE H . 52581 2
78 . 1 . 1 17 17 PHE HA H 1 4.589 0.020 . 1 . . . . . 17 PHE HA . 52581 2
79 . 1 . 1 17 17 PHE HB2 H 1 3.087 0.020 . 2 . . . . . 17 PHE HB2 . 52581 2
80 . 1 . 1 17 17 PHE HB3 H 1 2.986 0.020 . 2 . . . . . 17 PHE HB3 . 52581 2
81 . 1 . 1 17 17 PHE HD1 H 1 7.220 0.020 . 1 . . . . . 17 PHE HD1 . 52581 2
82 . 1 . 1 17 17 PHE HD2 H 1 7.220 0.020 . 1 . . . . . 17 PHE HD2 . 52581 2
83 . 1 . 1 17 17 PHE HE1 H 1 7.311 0.020 . 1 . . . . . 17 PHE HE1 . 52581 2
84 . 1 . 1 17 17 PHE HE2 H 1 7.311 0.020 . 1 . . . . . 17 PHE HE2 . 52581 2
85 . 1 . 1 18 18 ALA H H 1 8.376 0.020 . 1 . . . . . 18 ALA H . 52581 2
86 . 1 . 1 18 18 ALA HA H 1 4.261 0.020 . 1 . . . . . 18 ALA HA . 52581 2
87 . 1 . 1 18 18 ALA HB1 H 1 1.308 0.020 . 1 . . . . . 18 ALA HB . 52581 2
88 . 1 . 1 18 18 ALA HB2 H 1 1.308 0.020 . 1 . . . . . 18 ALA HB . 52581 2
89 . 1 . 1 18 18 ALA HB3 H 1 1.308 0.020 . 1 . . . . . 18 ALA HB . 52581 2
90 . 1 . 1 19 19 GLY H H 1 7.899 0.020 . 1 . . . . . 19 GLY H . 52581 2
91 . 1 . 1 19 19 GLY HA2 H 1 3.864 0.020 . 1 . . . . . 19 GLY HA2 . 52581 2
92 . 1 . 1 19 19 GLY HA3 H 1 3.864 0.020 . 1 . . . . . 19 GLY HA3 . 52581 2
93 . 1 . 1 20 20 HIS H H 1 8.347 0.020 . 1 . . . . . 20 HIS H . 52581 2
94 . 1 . 1 20 20 HIS HA H 1 4.699 0.020 . 1 . . . . . 20 HIS HA . 52581 2
95 . 1 . 1 20 20 HIS HB2 H 1 3.285 0.020 . 2 . . . . . 20 HIS HB2 . 52581 2
96 . 1 . 1 20 20 HIS HB3 H 1 3.135 0.020 . 2 . . . . . 20 HIS HB3 . 52581 2
97 . 1 . 1 20 20 HIS HD2 H 1 7.261 0.020 . 1 . . . . . 20 HIS HD2 . 52581 2
98 . 1 . 1 21 21 GLY H H 1 8.467 0.020 . 1 . . . . . 21 GLY H . 52581 2
99 . 1 . 1 21 21 GLY HA2 H 1 3.913 0.020 . 1 . . . . . 21 GLY HA2 . 52581 2
100 . 1 . 1 21 21 GLY HA3 H 1 3.913 0.020 . 1 . . . . . 21 GLY HA3 . 52581 2
101 . 1 . 1 22 22 LEU H H 1 8.107 0.020 . 1 . . . . . 22 LEU H . 52581 2
102 . 1 . 1 22 22 LEU HA H 1 4.262 0.020 . 1 . . . . . 22 LEU HA . 52581 2
103 . 1 . 1 22 22 LEU HB2 H 1 1.482 0.020 . 1 . . . . . 22 LEU HB2 . 52581 2
104 . 1 . 1 22 22 LEU HB3 H 1 1.482 0.020 . 1 . . . . . 22 LEU HB3 . 52581 2
105 . 1 . 1 22 22 LEU HG H 1 1.441 0.020 . 1 . . . . . 22 LEU HG . 52581 2
106 . 1 . 1 23 23 TYR H H 1 7.650 0.020 . 1 . . . . . 23 TYR H . 52581 2
107 . 1 . 1 23 23 TYR HA H 1 4.385 0.020 . 1 . . . . . 23 TYR HA . 52581 2
108 . 1 . 1 23 23 TYR HB2 H 1 3.072 0.020 . 2 . . . . . 23 TYR HB2 . 52581 2
109 . 1 . 1 23 23 TYR HB3 H 1 2.845 0.020 . 2 . . . . . 23 TYR HB3 . 52581 2
110 . 1 . 1 23 23 TYR HD1 H 1 7.061 0.020 . 3 . . . . . 23 TYR HD1 . 52581 2
111 . 1 . 1 23 23 TYR HD2 H 1 7.052 0.020 . 3 . . . . . 23 TYR HD2 . 52581 2
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