Content for NMR-STAR saveframe, "chemical_shift_assignment_data_set_one"
save_chemical_shift_assignment_data_set_one
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one'
_Assigned_chem_shift_list.Entry_ID 40
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one
_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 $sample_one . 40 1
stop_
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 7 7 TRP HD1 H 1 6.97 . . 1 . . . . . . . . 40 1
2 . 1 1 7 7 TRP HE1 H 1 9.74 . . 1 . . . . . . . . 40 1
3 . 1 1 7 7 TRP HE3 H 1 7.45 . . 1 . . . . . . . . 40 1
4 . 1 1 7 7 TRP HZ2 H 1 7.15 . . 1 . . . . . . . . 40 1
5 . 1 1 7 7 TRP HZ3 H 1 7.08 . . 1 . . . . . . . . 40 1
6 . 1 1 7 7 TRP HH2 H 1 7.27 . . 1 . . . . . . . . 40 1
7 . 1 1 14 14 TRP HD1 H 1 7.04 . . 1 . . . . . . . . 40 1
8 . 1 1 14 14 TRP HE1 H 1 10.29 . . 1 . . . . . . . . 40 1
9 . 1 1 14 14 TRP HE3 H 1 7.14 . . 1 . . . . . . . . 40 1
10 . 1 1 14 14 TRP HZ2 H 1 7.52 . . 1 . . . . . . . . 40 1
11 . 1 1 14 14 TRP HZ3 H 1 6.69 . . 1 . . . . . . . . 40 1
12 . 1 1 14 14 TRP HH2 H 1 6.92 . . 1 . . . . . . . . 40 1
13 . 1 1 17 17 VAL H H 1 6.72 . . 1 . . . . . . . . 40 1
14 . 1 1 17 17 VAL HA H 1 1.58 . . 1 . . . . . . . . 40 1
15 . 1 1 17 17 VAL HB H 1 .86 . . 1 . . . . . . . . 40 1
16 . 1 1 17 17 VAL HG11 H 1 .11 . . 2 . . . . . . . . 40 1
17 . 1 1 17 17 VAL HG12 H 1 .11 . . 2 . . . . . . . . 40 1
18 . 1 1 17 17 VAL HG13 H 1 .11 . . 2 . . . . . . . . 40 1
19 . 1 1 17 17 VAL HG21 H 1 .45 . . 2 . . . . . . . . 40 1
20 . 1 1 17 17 VAL HG22 H 1 .45 . . 2 . . . . . . . . 40 1
21 . 1 1 17 17 VAL HG23 H 1 .45 . . 2 . . . . . . . . 40 1
22 . 1 1 24 24 HIS HD2 H 1 6.31 . . 1 . . . . . . . . 40 1
23 . 1 1 24 24 HIS HE2 H 1 7.94 . . 1 . . . . . . . . 40 1
24 . 1 1 29 29 LEU HB2 H 1 .19 . . 1 . . . . . . . . 40 1
25 . 1 1 29 29 LEU HB3 H 1 .19 . . 1 . . . . . . . . 40 1
26 . 1 1 29 29 LEU HG H 1 .86 . . 1 . . . . . . . . 40 1
27 . 1 1 29 29 LEU HD11 H 1 .67 . . 2 . . . . . . . . 40 1
28 . 1 1 29 29 LEU HD12 H 1 .67 . . 2 . . . . . . . . 40 1
29 . 1 1 29 29 LEU HD13 H 1 .67 . . 2 . . . . . . . . 40 1
30 . 1 1 29 29 LEU HD21 H 1 .26 . . 2 . . . . . . . . 40 1
31 . 1 1 29 29 LEU HD22 H 1 .26 . . 2 . . . . . . . . 40 1
32 . 1 1 29 29 LEU HD23 H 1 .26 . . 2 . . . . . . . . 40 1
33 . 1 1 33 33 PHE HD1 H 1 7.01 . . 1 . . . . . . . . 40 1
34 . 1 1 33 33 PHE HD2 H 1 7.01 . . 1 . . . . . . . . 40 1
35 . 1 1 33 33 PHE HE1 H 1 6.45 . . 1 . . . . . . . . 40 1
36 . 1 1 33 33 PHE HE2 H 1 6.45 . . 1 . . . . . . . . 40 1
37 . 1 1 33 33 PHE HZ H 1 5.22 . . 1 . . . . . . . . 40 1
38 . 1 1 36 36 HIS HD2 H 1 7.12 . . 1 . . . . . . . . 40 1
39 . 1 1 36 36 HIS HE1 H 1 8.15 . . 1 . . . . . . . . 40 1
40 . 1 1 43 43 PHE HD1 H 1 7.29 . . 1 . . . . . . . . 40 1
41 . 1 1 43 43 PHE HD2 H 1 7.29 . . 1 . . . . . . . . 40 1
42 . 1 1 43 43 PHE HE1 H 1 6.08 . . 1 . . . . . . . . 40 1
43 . 1 1 43 43 PHE HE2 H 1 6.08 . . 1 . . . . . . . . 40 1
44 . 1 1 43 43 PHE HZ H 1 4.72 . . 1 . . . . . . . . 40 1
45 . 1 1 46 46 PHE HD1 H 1 6.74 . . 1 . . . . . . . . 40 1
46 . 1 1 46 46 PHE HD2 H 1 6.74 . . 1 . . . . . . . . 40 1
47 . 1 1 46 46 PHE HE1 H 1 6.52 . . 1 . . . . . . . . 40 1
48 . 1 1 46 46 PHE HE2 H 1 6.52 . . 1 . . . . . . . . 40 1
49 . 1 1 46 46 PHE HZ H 1 6.56 . . 1 . . . . . . . . 40 1
50 . 1 1 48 48 HIS HB2 H 1 3.04 . . 2 . . . . . . . . 40 1
51 . 1 1 48 48 HIS HB3 H 1 3.16 . . 2 . . . . . . . . 40 1
52 . 1 1 48 48 HIS HD2 H 1 7.17 . . 1 . . . . . . . . 40 1
53 . 1 1 48 48 HIS HE1 H 1 8.32 . . 1 . . . . . . . . 40 1
54 . 1 1 55 55 MET HE1 H 1 1.76 . . 1 . . . . . . . . 40 1
55 . 1 1 55 55 MET HE2 H 1 1.76 . . 1 . . . . . . . . 40 1
56 . 1 1 55 55 MET HE3 H 1 1.76 . . 1 . . . . . . . . 40 1
57 . 1 1 64 64 HIS HD2 H 1 4.97 . . 1 . . . . . . . . 40 1
58 . 1 1 64 64 HIS HE1 H 1 7.17 . . 1 . . . . . . . . 40 1
59 . 1 1 67 67 THR HA H 1 3.83 . . 1 . . . . . . . . 40 1
60 . 1 1 67 67 THR HB H 1 3.97 . . 1 . . . . . . . . 40 1
61 . 1 1 67 67 THR HG21 H 1 1.51 . . 1 . . . . . . . . 40 1
62 . 1 1 67 67 THR HG22 H 1 1.51 . . 1 . . . . . . . . 40 1
63 . 1 1 67 67 THR HG23 H 1 1.51 . . 1 . . . . . . . . 40 1
64 . 1 1 68 68 VAL H H 1 7.65 . . 1 . . . . . . . . 40 1
65 . 1 1 68 68 VAL HA H 1 3.24 . . 1 . . . . . . . . 40 1
66 . 1 1 68 68 VAL HB H 1 .84 . . 1 . . . . . . . . 40 1
67 . 1 1 68 68 VAL HG11 H 1 2.3 . . 2 . . . . . . . . 40 1
68 . 1 1 68 68 VAL HG12 H 1 2.3 . . 2 . . . . . . . . 40 1
69 . 1 1 68 68 VAL HG13 H 1 2.3 . . 2 . . . . . . . . 40 1
70 . 1 1 68 68 VAL HG21 H 1 .55 . . 2 . . . . . . . . 40 1
71 . 1 1 68 68 VAL HG22 H 1 .55 . . 2 . . . . . . . . 40 1
72 . 1 1 68 68 VAL HG23 H 1 .55 . . 2 . . . . . . . . 40 1
73 . 1 1 71 71 ALA H H 1 7.79 . . 1 . . . . . . . . 40 1
74 . 1 1 71 71 ALA HA H 1 4.63 . . 1 . . . . . . . . 40 1
75 . 1 1 71 71 ALA HB1 H 1 2.41 . . 1 . . . . . . . . 40 1
76 . 1 1 71 71 ALA HB2 H 1 2.41 . . 1 . . . . . . . . 40 1
77 . 1 1 71 71 ALA HB3 H 1 2.41 . . 1 . . . . . . . . 40 1
78 . 1 1 89 89 LEU HA H 1 3.74 . . 1 . . . . . . . . 40 1
79 . 1 1 89 89 LEU HB2 H 1 1.18 . . 2 . . . . . . . . 40 1
80 . 1 1 89 89 LEU HB3 H 1 1.48 . . 2 . . . . . . . . 40 1
81 . 1 1 89 89 LEU HG H 1 .63 . . 1 . . . . . . . . 40 1
82 . 1 1 89 89 LEU HD11 H 1 .31 . . 2 . . . . . . . . 40 1
83 . 1 1 89 89 LEU HD12 H 1 .31 . . 2 . . . . . . . . 40 1
84 . 1 1 89 89 LEU HD13 H 1 .31 . . 2 . . . . . . . . 40 1
85 . 1 1 89 89 LEU HD21 H 1 .44 . . 2 . . . . . . . . 40 1
86 . 1 1 89 89 LEU HD22 H 1 .44 . . 2 . . . . . . . . 40 1
87 . 1 1 89 89 LEU HD23 H 1 .44 . . 2 . . . . . . . . 40 1
88 . 1 1 93 93 HIS HD1 H 1 9.36 . . 1 . . . . . . . . 40 1
89 . 1 1 93 93 HIS HD2 H 1 1.13 . . 1 . . . . . . . . 40 1
90 . 1 1 93 93 HIS HE1 H 1 1.66 . . 1 . . . . . . . . 40 1
91 . 1 1 94 94 ALA H H 1 7.79 . . 1 . . . . . . . . 40 1
92 . 1 1 94 94 ALA HA H 1 3.1 . . 1 . . . . . . . . 40 1
93 . 1 1 94 94 ALA HB1 H 1 .31 . . 1 . . . . . . . . 40 1
94 . 1 1 94 94 ALA HB2 H 1 .31 . . 1 . . . . . . . . 40 1
95 . 1 1 94 94 ALA HB3 H 1 .31 . . 1 . . . . . . . . 40 1
96 . 1 1 97 97 HIS HD2 H 1 2.34 . . 1 . . . . . . . . 40 1
97 . 1 1 97 97 HIS HE1 H 1 8.54 . . 1 . . . . . . . . 40 1
98 . 1 1 101 101 ILE H H 1 9.1 . . 1 . . . . . . . . 40 1
99 . 1 1 101 101 ILE HA H 1 3.57 . . 1 . . . . . . . . 40 1
100 . 1 1 101 101 ILE HB H 1 1.85 . . 1 . . . . . . . . 40 1
101 . 1 1 101 101 ILE HG12 H 1 1.31 . . 2 . . . . . . . . 40 1
102 . 1 1 101 101 ILE HG13 H 1 1.23 . . 2 . . . . . . . . 40 1
103 . 1 1 101 101 ILE HG21 H 1 .79 . . 1 . . . . . . . . 40 1
104 . 1 1 101 101 ILE HG22 H 1 .79 . . 1 . . . . . . . . 40 1
105 . 1 1 101 101 ILE HG23 H 1 .79 . . 1 . . . . . . . . 40 1
106 . 1 1 101 101 ILE HD11 H 1 .23 . . 1 . . . . . . . . 40 1
107 . 1 1 101 101 ILE HD12 H 1 .23 . . 1 . . . . . . . . 40 1
108 . 1 1 101 101 ILE HD13 H 1 .23 . . 1 . . . . . . . . 40 1
109 . 1 1 106 106 PHE HD1 H 1 6.81 . . 1 . . . . . . . . 40 1
110 . 1 1 106 106 PHE HD2 H 1 6.81 . . 1 . . . . . . . . 40 1
111 . 1 1 106 106 PHE HE1 H 1 7.44 . . 1 . . . . . . . . 40 1
112 . 1 1 106 106 PHE HE2 H 1 7.44 . . 1 . . . . . . . . 40 1
113 . 1 1 106 106 PHE HZ H 1 7.44 . . 1 . . . . . . . . 40 1
114 . 1 1 107 107 ILE HG12 H 1 1.44 . . 1 . . . . . . . . 40 1
115 . 1 1 107 107 ILE HG13 H 1 1.44 . . 1 . . . . . . . . 40 1
116 . 1 1 107 107 ILE HD11 H 1 .31 . . 1 . . . . . . . . 40 1
117 . 1 1 107 107 ILE HD12 H 1 .31 . . 1 . . . . . . . . 40 1
118 . 1 1 107 107 ILE HD13 H 1 .31 . . 1 . . . . . . . . 40 1
119 . 1 1 119 119 HIS HD2 H 1 6.92 . . 1 . . . . . . . . 40 1
120 . 1 1 119 119 HIS HE1 H 1 8.61 . . 1 . . . . . . . . 40 1
121 . 1 1 123 123 PHE HD1 H 1 7.1 . . 1 . . . . . . . . 40 1
122 . 1 1 123 123 PHE HD2 H 1 7.1 . . 1 . . . . . . . . 40 1
123 . 1 1 123 123 PHE HE1 H 1 7.32 . . 1 . . . . . . . . 40 1
124 . 1 1 123 123 PHE HE2 H 1 7.32 . . 1 . . . . . . . . 40 1
125 . 1 1 123 123 PHE HZ H 1 7.19 . . 1 . . . . . . . . 40 1
126 . 1 1 131 131 MET HE1 H 1 2.25 . . 1 . . . . . . . . 40 1
127 . 1 1 131 131 MET HE2 H 1 2.25 . . 1 . . . . . . . . 40 1
128 . 1 1 131 131 MET HE3 H 1 2.25 . . 1 . . . . . . . . 40 1
129 . 1 1 138 138 PHE HD1 H 1 7.08 . . 1 . . . . . . . . 40 1
130 . 1 1 138 138 PHE HD2 H 1 7.08 . . 1 . . . . . . . . 40 1
131 . 1 1 138 138 PHE HE1 H 1 7.15 . . 1 . . . . . . . . 40 1
132 . 1 1 138 138 PHE HE2 H 1 7.15 . . 1 . . . . . . . . 40 1
133 . 1 1 138 138 PHE HZ H 1 7 . . 1 . . . . . . . . 40 1
134 . 1 1 142 142 ILE H H 1 8.29 . . 1 . . . . . . . . 40 1
135 . 1 1 142 142 ILE HA H 1 3.34 . . 1 . . . . . . . . 40 1
136 . 1 1 142 142 ILE HB H 1 1.28 . . 1 . . . . . . . . 40 1
137 . 1 1 142 142 ILE HG12 H 1 .55 . . 2 . . . . . . . . 40 1
138 . 1 1 142 142 ILE HG13 H 1 .77 . . 2 . . . . . . . . 40 1
139 . 1 1 142 142 ILE HG21 H 1 -.03 . . 1 . . . . . . . . 40 1
140 . 1 1 142 142 ILE HG22 H 1 -.03 . . 1 . . . . . . . . 40 1
141 . 1 1 142 142 ILE HG23 H 1 -.03 . . 1 . . . . . . . . 40 1
142 . 1 1 142 142 ILE HD11 H 1 -.1 . . 1 . . . . . . . . 40 1
143 . 1 1 142 142 ILE HD12 H 1 -.1 . . 1 . . . . . . . . 40 1
144 . 1 1 142 142 ILE HD13 H 1 -.1 . . 1 . . . . . . . . 40 1
stop_
save_