Content for NMR-STAR saveframe, assigned_chemical_shifts_3
save_assigned_chemical_shifts_3
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3
_Assigned_chem_shift_list.Entry_ID 52581
_Assigned_chem_shift_list.ID 3
_Assigned_chem_shift_list.Name 'Assigned chemical shifts for HBpep GY23 at pH 5.0'
_Assigned_chem_shift_list.Sample_condition_list_ID 3
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3
_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
3 '2D 1H-1H NOESY' . . . 52581 3
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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 3
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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 8.789 0.020 . 1 . . . . . 2 HIS H . 52581 3
2 . 1 . 1 2 2 HIS HA H 1 4.800 0.020 . 1 . . . . . 2 HIS HA . 52581 3
3 . 1 . 1 3 3 GLY H H 1 8.556 0.020 . 1 . . . . . 3 GLY H . 52581 3
4 . 1 . 1 3 3 GLY HA2 H 1 3.914 0.020 . 1 . . . . . 3 GLY HA2 . 52581 3
5 . 1 . 1 3 3 GLY HA3 H 1 3.914 0.020 . 1 . . . . . 3 GLY HA3 . 52581 3
6 . 1 . 1 4 4 LEU H H 1 8.222 0.020 . 1 . . . . . 4 LEU H . 52581 3
7 . 1 . 1 4 4 LEU HA H 1 4.231 0.020 . 1 . . . . . 4 LEU HA . 52581 3
8 . 1 . 1 4 4 LEU HB2 H 1 1.415 0.020 . 1 . . . . . 4 LEU HB2 . 52581 3
9 . 1 . 1 4 4 LEU HB3 H 1 1.415 0.020 . 1 . . . . . 4 LEU HB3 . 52581 3
10 . 1 . 1 4 4 LEU HG H 1 1.318 0.020 . 1 . . . . . 4 LEU HG . 52581 3
11 . 1 . 1 4 4 LEU HD11 H 1 0.809 0.020 . 1 . . . . . 4 LEU HD1 . 52581 3
12 . 1 . 1 4 4 LEU HD12 H 1 0.809 0.020 . 1 . . . . . 4 LEU HD1 . 52581 3
13 . 1 . 1 4 4 LEU HD13 H 1 0.809 0.020 . 1 . . . . . 4 LEU HD1 . 52581 3
14 . 1 . 1 4 4 LEU HD21 H 1 0.809 0.020 . 1 . . . . . 4 LEU HD2 . 52581 3
15 . 1 . 1 4 4 LEU HD22 H 1 0.809 0.020 . 1 . . . . . 4 LEU HD2 . 52581 3
16 . 1 . 1 4 4 LEU HD23 H 1 0.809 0.020 . 1 . . . . . 4 LEU HD2 . 52581 3
17 . 1 . 1 5 5 TYR H H 1 8.247 0.020 . 1 . . . . . 5 TYR H . 52581 3
18 . 1 . 1 5 5 TYR HA H 1 4.543 0.020 . 1 . . . . . 5 TYR HA . 52581 3
19 . 1 . 1 5 5 TYR HB2 H 1 2.884 0.020 . 2 . . . . . 5 TYR HB2 . 52581 3
20 . 1 . 1 5 5 TYR HB3 H 1 3.047 0.020 . 2 . . . . . 5 TYR HB3 . 52581 3
21 . 1 . 1 5 5 TYR HD1 H 1 7.042 0.020 . 3 . . . . . 5 TYR HD1 . 52581 3
22 . 1 . 1 5 5 TYR HD2 H 1 7.032 0.020 . 3 . . . . . 5 TYR HD2 . 52581 3
23 . 1 . 1 6 6 GLY H H 1 8.256 0.020 . 1 . . . . . 6 GLY H . 52581 3
24 . 1 . 1 6 6 GLY HA2 H 1 3.893 0.020 . 1 . . . . . 6 GLY HA2 . 52581 3
25 . 1 . 1 6 6 GLY HA3 H 1 3.893 0.020 . 1 . . . . . 6 GLY HA3 . 52581 3
26 . 1 . 1 7 7 ALA H H 1 8.188 0.020 . 1 . . . . . 7 ALA H . 52581 3
27 . 1 . 1 7 7 ALA HA H 1 4.260 0.020 . 1 . . . . . 7 ALA HA . 52581 3
28 . 1 . 1 7 7 ALA HB1 H 1 1.353 0.020 . 1 . . . . . 7 ALA HB . 52581 3
29 . 1 . 1 7 7 ALA HB2 H 1 1.353 0.020 . 1 . . . . . 7 ALA HB . 52581 3
30 . 1 . 1 7 7 ALA HB3 H 1 1.353 0.020 . 1 . . . . . 7 ALA HB . 52581 3
31 . 1 . 1 8 8 GLY H H 1 8.368 0.020 . 1 . . . . . 8 GLY H . 52581 3
32 . 1 . 1 8 8 GLY HA2 H 1 3.843 0.020 . 1 . . . . . 8 GLY HA2 . 52581 3
33 . 1 . 1 8 8 GLY HA3 H 1 3.843 0.020 . 1 . . . . . 8 GLY HA3 . 52581 3
34 . 1 . 1 9 9 PHE H H 1 8.038 0.020 . 1 . . . . . 9 PHE H . 52581 3
35 . 1 . 1 9 9 PHE HA H 1 4.544 0.020 . 1 . . . . . 9 PHE HA . 52581 3
36 . 1 . 1 9 9 PHE HB2 H 1 3.085 0.020 . 2 . . . . . 9 PHE HB2 . 52581 3
37 . 1 . 1 9 9 PHE HB3 H 1 2.984 0.020 . 2 . . . . . 9 PHE HB3 . 52581 3
38 . 1 . 1 9 9 PHE HD1 H 1 7.181 0.020 . 1 . . . . . 9 PHE HD1 . 52581 3
39 . 1 . 1 9 9 PHE HD2 H 1 7.181 0.020 . 1 . . . . . 9 PHE HD2 . 52581 3
40 . 1 . 1 9 9 PHE HE1 H 1 7.271 0.020 . 1 . . . . . 9 PHE HE1 . 52581 3
41 . 1 . 1 9 9 PHE HE2 H 1 7.271 0.020 . 1 . . . . . 9 PHE HE2 . 52581 3
42 . 1 . 1 10 10 ALA H H 1 8.288 0.020 . 1 . . . . . 10 ALA H . 52581 3
43 . 1 . 1 10 10 ALA HA H 1 4.232 0.020 . 1 . . . . . 10 ALA HA . 52581 3
44 . 1 . 1 10 10 ALA HB1 H 1 1.296 0.020 . 1 . . . . . 10 ALA HB . 52581 3
45 . 1 . 1 10 10 ALA HB2 H 1 1.296 0.020 . 1 . . . . . 10 ALA HB . 52581 3
46 . 1 . 1 10 10 ALA HB3 H 1 1.296 0.020 . 1 . . . . . 10 ALA HB . 52581 3
47 . 1 . 1 11 11 GLY H H 1 7.848 0.020 . 1 . . . . . 11 GLY H . 52581 3
48 . 1 . 1 11 11 GLY HA2 H 1 3.814 0.020 . 1 . . . . . 11 GLY HA2 . 52581 3
49 . 1 . 1 11 11 GLY HA3 H 1 3.814 0.020 . 1 . . . . . 11 GLY HA3 . 52581 3
50 . 1 . 1 12 12 HIS H H 1 8.328 0.020 . 1 . . . . . 12 HIS H . 52581 3
51 . 1 . 1 12 12 HIS HA H 1 4.691 0.020 . 1 . . . . . 12 HIS HA . 52581 3
52 . 1 . 1 12 12 HIS HB2 H 1 3.276 0.020 . 2 . . . . . 12 HIS HB2 . 52581 3
53 . 1 . 1 12 12 HIS HB3 H 1 3.124 0.020 . 2 . . . . . 12 HIS HB3 . 52581 3
54 . 1 . 1 12 12 HIS HD2 H 1 7.231 0.020 . 1 . . . . . 12 HIS HD2 . 52581 3
55 . 1 . 1 13 13 GLY H H 1 8.476 0.020 . 1 . . . . . 13 GLY H . 52581 3
56 . 1 . 1 13 13 GLY HA2 H 1 3.913 0.020 . 1 . . . . . 13 GLY HA2 . 52581 3
57 . 1 . 1 13 13 GLY HA3 H 1 3.913 0.020 . 1 . . . . . 13 GLY HA3 . 52581 3
58 . 1 . 1 14 14 LEU H H 1 8.167 0.020 . 1 . . . . . 14 LEU H . 52581 3
59 . 1 . 1 14 14 LEU HA H 1 4.273 0.020 . 1 . . . . . 14 LEU HA . 52581 3
60 . 1 . 1 14 14 LEU HB2 H 1 1.526 0.020 . 1 . . . . . 14 LEU HB2 . 52581 3
61 . 1 . 1 14 14 LEU HB3 H 1 1.526 0.020 . 1 . . . . . 14 LEU HB3 . 52581 3
62 . 1 . 1 14 14 LEU HG H 1 1.448 0.020 . 1 . . . . . 14 LEU HG . 52581 3
63 . 1 . 1 14 14 LEU HD11 H 1 0.815 0.020 . 1 . . . . . 14 LEU HD1 . 52581 3
64 . 1 . 1 14 14 LEU HD12 H 1 0.815 0.020 . 1 . . . . . 14 LEU HD1 . 52581 3
65 . 1 . 1 14 14 LEU HD13 H 1 0.815 0.020 . 1 . . . . . 14 LEU HD1 . 52581 3
66 . 1 . 1 14 14 LEU HD21 H 1 0.815 0.020 . 1 . . . . . 14 LEU HD2 . 52581 3
67 . 1 . 1 14 14 LEU HD22 H 1 0.815 0.020 . 1 . . . . . 14 LEU HD2 . 52581 3
68 . 1 . 1 14 14 LEU HD23 H 1 0.815 0.020 . 1 . . . . . 14 LEU HD2 . 52581 3
69 . 1 . 1 15 15 HIS H H 1 8.566 0.020 . 1 . . . . . 15 HIS H . 52581 3
70 . 1 . 1 15 15 HIS HA H 1 4.679 0.020 . 1 . . . . . 15 HIS HA . 52581 3
71 . 1 . 1 15 15 HIS HB2 H 1 3.236 0.020 . 2 . . . . . 15 HIS HB2 . 52581 3
72 . 1 . 1 15 15 HIS HB3 H 1 3.107 0.020 . 2 . . . . . 15 HIS HB3 . 52581 3
73 . 1 . 1 15 15 HIS HD2 H 1 7.231 0.020 . 1 . . . . . 15 HIS HD2 . 52581 3
74 . 1 . 1 16 16 GLY H H 1 8.277 0.020 . 1 . . . . . 16 GLY H . 52581 3
75 . 1 . 1 16 16 GLY HA2 H 1 3.862 0.020 . 1 . . . . . 16 GLY HA2 . 52581 3
76 . 1 . 1 16 16 GLY HA3 H 1 3.862 0.020 . 1 . . . . . 16 GLY HA3 . 52581 3
77 . 1 . 1 17 17 PHE H H 1 8.178 0.020 . 1 . . . . . 17 PHE H . 52581 3
78 . 1 . 1 17 17 PHE HA H 1 4.590 0.020 . 1 . . . . . 17 PHE HA . 52581 3
79 . 1 . 1 17 17 PHE HB2 H 1 3.092 0.020 . 2 . . . . . 17 PHE HB2 . 52581 3
80 . 1 . 1 17 17 PHE HB3 H 1 2.985 0.020 . 2 . . . . . 17 PHE HB3 . 52581 3
81 . 1 . 1 17 17 PHE HD1 H 1 7.221 0.020 . 1 . . . . . 17 PHE HD1 . 52581 3
82 . 1 . 1 17 17 PHE HD2 H 1 7.221 0.020 . 1 . . . . . 17 PHE HD2 . 52581 3
83 . 1 . 1 17 17 PHE HE1 H 1 7.301 0.020 . 1 . . . . . 17 PHE HE1 . 52581 3
84 . 1 . 1 17 17 PHE HE2 H 1 7.301 0.020 . 1 . . . . . 17 PHE HE2 . 52581 3
85 . 1 . 1 18 18 ALA H H 1 8.377 0.020 . 1 . . . . . 18 ALA H . 52581 3
86 . 1 . 1 18 18 ALA HA H 1 4.253 0.020 . 1 . . . . . 18 ALA HA . 52581 3
87 . 1 . 1 18 18 ALA HB1 H 1 1.303 0.020 . 1 . . . . . 18 ALA HB . 52581 3
88 . 1 . 1 18 18 ALA HB2 H 1 1.303 0.020 . 1 . . . . . 18 ALA HB . 52581 3
89 . 1 . 1 18 18 ALA HB3 H 1 1.303 0.020 . 1 . . . . . 18 ALA HB . 52581 3
90 . 1 . 1 19 19 GLY H H 1 7.898 0.020 . 1 . . . . . 19 GLY H . 52581 3
91 . 1 . 1 19 19 GLY HA2 H 1 3.831 0.020 . 1 . . . . . 19 GLY HA2 . 52581 3
92 . 1 . 1 19 19 GLY HA3 H 1 3.831 0.020 . 1 . . . . . 19 GLY HA3 . 52581 3
93 . 1 . 1 20 20 HIS H H 1 8.337 0.020 . 1 . . . . . 20 HIS H . 52581 3
94 . 1 . 1 20 20 HIS HA H 1 4.700 0.020 . 1 . . . . . 20 HIS HA . 52581 3
95 . 1 . 1 20 20 HIS HB2 H 1 3.275 0.020 . 2 . . . . . 20 HIS HB2 . 52581 3
96 . 1 . 1 20 20 HIS HB3 H 1 3.127 0.020 . 2 . . . . . 20 HIS HB3 . 52581 3
97 . 1 . 1 20 20 HIS HD2 H 1 7.240 0.020 . 1 . . . . . 20 HIS HD2 . 52581 3
98 . 1 . 1 21 21 GLY H H 1 8.467 0.020 . 1 . . . . . 21 GLY H . 52581 3
99 . 1 . 1 21 21 GLY HA2 H 1 3.912 0.020 . 1 . . . . . 21 GLY HA2 . 52581 3
100 . 1 . 1 21 21 GLY HA3 H 1 3.912 0.020 . 1 . . . . . 21 GLY HA3 . 52581 3
101 . 1 . 1 22 22 LEU H H 1 8.106 0.020 . 1 . . . . . 22 LEU H . 52581 3
102 . 1 . 1 22 22 LEU HA H 1 4.262 0.020 . 1 . . . . . 22 LEU HA . 52581 3
103 . 1 . 1 22 22 LEU HB2 H 1 1.442 0.020 . 1 . . . . . 22 LEU HB2 . 52581 3
104 . 1 . 1 22 22 LEU HB3 H 1 1.442 0.020 . 1 . . . . . 22 LEU HB3 . 52581 3
105 . 1 . 1 22 22 LEU HG H 1 1.432 0.020 . 1 . . . . . 22 LEU HG . 52581 3
106 . 1 . 1 22 22 LEU HD11 H 1 0.821 0.020 . 1 . . . . . 22 LEU HD1 . 52581 3
107 . 1 . 1 22 22 LEU HD12 H 1 0.821 0.020 . 1 . . . . . 22 LEU HD1 . 52581 3
108 . 1 . 1 22 22 LEU HD13 H 1 0.821 0.020 . 1 . . . . . 22 LEU HD1 . 52581 3
109 . 1 . 1 22 22 LEU HD21 H 1 0.821 0.020 . 1 . . . . . 22 LEU HD2 . 52581 3
110 . 1 . 1 22 22 LEU HD22 H 1 0.821 0.020 . 1 . . . . . 22 LEU HD2 . 52581 3
111 . 1 . 1 22 22 LEU HD23 H 1 0.821 0.020 . 1 . . . . . 22 LEU HD2 . 52581 3
112 . 1 . 1 23 23 TYR H H 1 7.631 0.020 . 1 . . . . . 23 TYR H . 52581 3
113 . 1 . 1 23 23 TYR HA H 1 4.389 0.020 . 1 . . . . . 23 TYR HA . 52581 3
114 . 1 . 1 23 23 TYR HB2 H 1 2.843 0.020 . 2 . . . . . 23 TYR HB2 . 52581 3
115 . 1 . 1 23 23 TYR HB3 H 1 3.074 0.020 . 2 . . . . . 23 TYR HB3 . 52581 3
116 . 1 . 1 23 23 TYR HD1 H 1 7.051 0.020 . 3 . . . . . 23 TYR HD1 . 52581 3
117 . 1 . 1 23 23 TYR HD2 H 1 7.040 0.020 . 3 . . . . . 23 TYR HD2 . 52581 3
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