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 50968
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name KR-12
_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
2 '2D 1H-1H TOCSY' . . . 50968 1
3 '2D DQF-COSY' . . . 50968 1
4 '2D 1H-1H NOESY' . . . 50968 1
5 '2D 1H-13C HSQC' . . . 50968 1
stop_
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 . . 50968 1
stop_
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 1 1 LYS HA H 1 3.9461 0.0000 . 1 . . . . . 1 LYS HA . 50968 1
2 . 1 . 1 1 1 LYS HB2 H 1 1.8615 0.0000 . 2 . . . . . 1 LYS HB2 . 50968 1
3 . 1 . 1 1 1 LYS HG2 H 1 1.4164 0.0000 . 2 . . . . . 1 LYS HG2 . 50968 1
4 . 1 . 1 1 1 LYS HD2 H 1 1.6956 0.0000 . 2 . . . . . 1 LYS HD2 . 50968 1
5 . 1 . 1 1 1 LYS HE2 H 1 2.9929 0.0000 . 2 . . . . . 1 LYS HE2 . 50968 1
6 . 1 . 1 1 1 LYS CA C 13 55.7829 0.0000 . 1 . . . . . 1 LYS CA . 50968 1
7 . 1 . 1 1 1 LYS CB C 13 33.6428 0.0000 . 1 . . . . . 1 LYS CB . 50968 1
8 . 1 . 1 1 1 LYS CG C 13 24.0939 0.0000 . 1 . . . . . 1 LYS CG . 50968 1
9 . 1 . 1 1 1 LYS CD C 13 29.3529 0.0000 . 1 . . . . . 1 LYS CD . 50968 1
10 . 1 . 1 1 1 LYS CE C 13 42.0240 0.0000 . 1 . . . . . 1 LYS CE . 50968 1
11 . 1 . 1 2 2 ARG HA H 1 4.3834 0.0000 . 1 . . . . . 2 ARG HA . 50968 1
12 . 1 . 1 2 2 ARG HB2 H 1 1.7618 0.0000 . 2 . . . . . 2 ARG HB2 . 50968 1
13 . 1 . 1 2 2 ARG HG2 H 1 1.6367 0.0000 . 2 . . . . . 2 ARG HG2 . 50968 1
14 . 1 . 1 2 2 ARG HG3 H 1 1.5551 0.0000 . 2 . . . . . 2 ARG HG3 . 50968 1
15 . 1 . 1 2 2 ARG HD2 H 1 3.1925 0.0000 . 2 . . . . . 2 ARG HD2 . 50968 1
16 . 1 . 1 2 2 ARG CA C 13 56.0932 0.0000 . 1 . . . . . 2 ARG CA . 50968 1
17 . 1 . 1 2 2 ARG CB C 13 30.8613 0.0000 . 1 . . . . . 2 ARG CB . 50968 1
18 . 1 . 1 2 2 ARG CG C 13 27.2942 0.0000 . 1 . . . . . 2 ARG CG . 50968 1
19 . 1 . 1 2 2 ARG CD C 13 43.4085 0.0000 . 1 . . . . . 2 ARG CD . 50968 1
20 . 1 . 1 3 3 ILE H H 1 8.4896 0.0000 . 1 . . . . . 3 ILE H . 50968 1
21 . 1 . 1 3 3 ILE HA H 1 4.1837 0.0000 . 1 . . . . . 3 ILE HA . 50968 1
22 . 1 . 1 3 3 ILE HB H 1 1.8258 0.0000 . 1 . . . . . 3 ILE HB . 50968 1
23 . 1 . 1 3 3 ILE HG12 H 1 1.4878 0.0000 . 2 . . . . . 3 ILE HG12 . 50968 1
24 . 1 . 1 3 3 ILE HG13 H 1 1.1897 0.0000 . 2 . . . . . 3 ILE HG13 . 50968 1
25 . 1 . 1 3 3 ILE HG21 H 1 0.8663 0.0000 . 1 . . . . . 3 ILE HG21 . 50968 1
26 . 1 . 1 3 3 ILE HG22 H 1 0.8663 0.0000 . 1 . . . . . 3 ILE HG21 . 50968 1
27 . 1 . 1 3 3 ILE HG23 H 1 0.8663 0.0000 . 1 . . . . . 3 ILE HG21 . 50968 1
28 . 1 . 1 3 3 ILE HD11 H 1 0.8493 0.0000 . 1 . . . . . 3 ILE HD11 . 50968 1
29 . 1 . 1 3 3 ILE HD12 H 1 0.8493 0.0000 . 1 . . . . . 3 ILE HD11 . 50968 1
30 . 1 . 1 3 3 ILE HD13 H 1 0.8493 0.0000 . 1 . . . . . 3 ILE HD11 . 50968 1
31 . 1 . 1 3 3 ILE CA C 13 60.8306 0.0000 . 1 . . . . . 3 ILE CA . 50968 1
32 . 1 . 1 3 3 ILE CB C 13 38.7295 0.0000 . 1 . . . . . 3 ILE CB . 50968 1
33 . 1 . 1 3 3 ILE CG1 C 13 27.1985 0.0000 . 1 . . . . . 3 ILE CG1 . 50968 1
34 . 1 . 1 3 3 ILE CG2 C 13 17.4158 0.0000 . 1 . . . . . 3 ILE CG2 . 50968 1
35 . 1 . 1 3 3 ILE CD1 C 13 12.7233 0.0000 . 1 . . . . . 3 ILE CD1 . 50968 1
36 . 1 . 1 4 4 VAL H H 1 8.3664 0.0000 . 1 . . . . . 4 VAL H . 50968 1
37 . 1 . 1 4 4 VAL HA H 1 4.0890 0.0000 . 1 . . . . . 4 VAL HA . 50968 1
38 . 1 . 1 4 4 VAL HB H 1 2.0068 0.0000 . 1 . . . . . 4 VAL HB . 50968 1
39 . 1 . 1 4 4 VAL HG11 H 1 0.9180 0.0000 . 2 . . . . . 4 VAL HG11 . 50968 1
40 . 1 . 1 4 4 VAL HG12 H 1 0.9180 0.0000 . 2 . . . . . 4 VAL HG11 . 50968 1
41 . 1 . 1 4 4 VAL HG13 H 1 0.9180 0.0000 . 2 . . . . . 4 VAL HG11 . 50968 1
42 . 1 . 1 4 4 VAL HG21 H 1 0.8961 0.0000 . 2 . . . . . 4 VAL HG21 . 50968 1
43 . 1 . 1 4 4 VAL HG22 H 1 0.8961 0.0000 . 2 . . . . . 4 VAL HG21 . 50968 1
44 . 1 . 1 4 4 VAL HG23 H 1 0.8961 0.0000 . 2 . . . . . 4 VAL HG21 . 50968 1
45 . 1 . 1 4 4 VAL CA C 13 62.2844 0.0000 . 1 . . . . . 4 VAL CA . 50968 1
46 . 1 . 1 4 4 VAL CB C 13 32.9225 0.0000 . 1 . . . . . 4 VAL CB . 50968 1
47 . 1 . 1 4 4 VAL CG1 C 13 20.7114 0.0000 . 2 . . . . . 4 VAL CG1 . 50968 1
48 . 1 . 1 4 4 VAL CG2 C 13 21.0169 0.0000 . 2 . . . . . 4 VAL CG2 . 50968 1
49 . 1 . 1 5 5 GLN H H 1 8.5121 0.0000 . 1 . . . . . 5 GLN H . 50968 1
50 . 1 . 1 5 5 GLN HA H 1 4.3411 0.0000 . 1 . . . . . 5 GLN HA . 50968 1
51 . 1 . 1 5 5 GLN HB2 H 1 2.0468 0.0000 . 2 . . . . . 5 GLN HB2 . 50968 1
52 . 1 . 1 5 5 GLN HB3 H 1 1.9515 0.0000 . 2 . . . . . 5 GLN HB3 . 50968 1
53 . 1 . 1 5 5 GLN HG2 H 1 2.3367 0.0000 . 2 . . . . . 5 GLN HG2 . 50968 1
54 . 1 . 1 5 5 GLN HE21 H 1 7.5366 0.0000 . 2 . . . . . 5 GLN HE21 . 50968 1
55 . 1 . 1 5 5 GLN HE22 H 1 6.8922 0.0000 . 2 . . . . . 5 GLN HE22 . 50968 1
56 . 1 . 1 5 5 GLN CA C 13 55.8646 0.0000 . 1 . . . . . 5 GLN CA . 50968 1
57 . 1 . 1 5 5 GLN CB C 13 29.8302 0.0000 . 1 . . . . . 5 GLN CB . 50968 1
58 . 1 . 1 5 5 GLN CG C 13 33.7470 0.0000 . 1 . . . . . 5 GLN CG . 50968 1
59 . 1 . 1 6 6 ARG H H 1 8.5153 0.0000 . 1 . . . . . 6 ARG H . 50968 1
60 . 1 . 1 6 6 ARG HA H 1 4.3393 0.0000 . 1 . . . . . 6 ARG HA . 50968 1
61 . 1 . 1 6 6 ARG HB2 H 1 1.8086 0.0000 . 2 . . . . . 6 ARG HB2 . 50968 1
62 . 1 . 1 6 6 ARG HB3 H 1 1.7364 0.0000 . 2 . . . . . 6 ARG HB3 . 50968 1
63 . 1 . 1 6 6 ARG HG2 H 1 1.6034 0.0000 . 2 . . . . . 6 ARG HG2 . 50968 1
64 . 1 . 1 6 6 ARG HD2 H 1 3.1758 0.0000 . 2 . . . . . 6 ARG HD2 . 50968 1
65 . 1 . 1 6 6 ARG CA C 13 55.8972 0.0000 . 1 . . . . . 6 ARG CA . 50968 1
66 . 1 . 1 6 6 ARG CB C 13 30.8409 0.0000 . 1 . . . . . 6 ARG CB . 50968 1
67 . 1 . 1 6 6 ARG CG C 13 27.3553 0.0000 . 1 . . . . . 6 ARG CG . 50968 1
68 . 1 . 1 6 6 ARG CD C 13 43.2326 0.0000 . 1 . . . . . 6 ARG CD . 50968 1
69 . 1 . 1 7 7 ILE H H 1 8.2451 0.0000 . 1 . . . . . 7 ILE H . 50968 1
70 . 1 . 1 7 7 ILE HA H 1 4.1242 0.0000 . 1 . . . . . 7 ILE HA . 50968 1
71 . 1 . 1 7 7 ILE HB H 1 1.8512 0.0000 . 1 . . . . . 7 ILE HB . 50968 1
72 . 1 . 1 7 7 ILE HG12 H 1 1.4626 0.0000 . 2 . . . . . 7 ILE HG12 . 50968 1
73 . 1 . 1 7 7 ILE HG13 H 1 1.1980 0.0000 . 2 . . . . . 7 ILE HG13 . 50968 1
74 . 1 . 1 7 7 ILE HG21 H 1 0.9073 0.0000 . 1 . . . . . 7 ILE HG21 . 50968 1
75 . 1 . 1 7 7 ILE HG22 H 1 0.9073 0.0000 . 1 . . . . . 7 ILE HG21 . 50968 1
76 . 1 . 1 7 7 ILE HG23 H 1 0.9073 0.0000 . 1 . . . . . 7 ILE HG21 . 50968 1
77 . 1 . 1 7 7 ILE HD11 H 1 0.8630 0.0000 . 1 . . . . . 7 ILE HD11 . 50968 1
78 . 1 . 1 7 7 ILE HD12 H 1 0.8630 0.0000 . 1 . . . . . 7 ILE HD11 . 50968 1
79 . 1 . 1 7 7 ILE HD13 H 1 0.8630 0.0000 . 1 . . . . . 7 ILE HD11 . 50968 1
80 . 1 . 1 7 7 ILE CA C 13 61.4513 0.0000 . 1 . . . . . 7 ILE CA . 50968 1
81 . 1 . 1 7 7 ILE CB C 13 38.7703 0.0000 . 1 . . . . . 7 ILE CB . 50968 1
82 . 1 . 1 7 7 ILE CG1 C 13 27.3757 0.0000 . 1 . . . . . 7 ILE CG1 . 50968 1
83 . 1 . 1 7 7 ILE CG2 C 13 17.5174 0.0000 . 1 . . . . . 7 ILE CG2 . 50968 1
84 . 1 . 1 7 7 ILE CD1 C 13 12.7843 0.0000 . 1 . . . . . 7 ILE CD1 . 50968 1
85 . 1 . 1 8 8 LYS H H 1 8.3562 0.0000 . 1 . . . . . 8 LYS H . 50968 1
86 . 1 . 1 8 8 LYS HA H 1 4.2089 0.0000 . 1 . . . . . 8 LYS HA . 50968 1
87 . 1 . 1 8 8 LYS HB2 H 1 1.7157 0.0000 . 2 . . . . . 8 LYS HB2 . 50968 1
88 . 1 . 1 8 8 LYS HG2 H 1 1.3651 0.0000 . 2 . . . . . 8 LYS HG2 . 50968 1
89 . 1 . 1 8 8 LYS HD2 H 1 1.6604 0.0000 . 2 . . . . . 8 LYS HD2 . 50968 1
90 . 1 . 1 8 8 LYS HE2 H 1 2.9693 0.0000 . 2 . . . . . 8 LYS HE2 . 50968 1
91 . 1 . 1 8 8 LYS CA C 13 56.7303 0.0000 . 1 . . . . . 8 LYS CA . 50968 1
92 . 1 . 1 8 8 LYS CB C 13 32.9405 0.0000 . 1 . . . . . 8 LYS CB . 50968 1
93 . 1 . 1 8 8 LYS CG C 13 24.7054 0.0000 . 1 . . . . . 8 LYS CG . 50968 1
94 . 1 . 1 8 8 LYS CD C 13 29.2306 0.0000 . 1 . . . . . 8 LYS CD . 50968 1
95 . 1 . 1 8 8 LYS CE C 13 42.2088 0.0000 . 1 . . . . . 8 LYS CE . 50968 1
96 . 1 . 1 9 9 ASP H H 1 8.1698 0.0000 . 1 . . . . . 9 ASP H . 50968 1
97 . 1 . 1 9 9 ASP HA H 1 4.5272 0.0000 . 1 . . . . . 9 ASP HA . 50968 1
98 . 1 . 1 9 9 ASP HB2 H 1 2.6327 0.0000 . 2 . . . . . 9 ASP HB2 . 50968 1
99 . 1 . 1 9 9 ASP HB3 H 1 2.5416 0.0000 . 2 . . . . . 9 ASP HB3 . 50968 1
100 . 1 . 1 9 9 ASP CA C 13 54.4517 0.0000 . 1 . . . . . 9 ASP CA . 50968 1
101 . 1 . 1 9 9 ASP CB C 13 41.2615 0.0000 . 1 . . . . . 9 ASP CB . 50968 1
102 . 1 . 1 10 10 PHE H H 1 8.1370 0.0000 . 1 . . . . . 10 PHE H . 50968 1
103 . 1 . 1 10 10 PHE HA H 1 4.5379 0.0000 . 1 . . . . . 10 PHE HA . 50968 1
104 . 1 . 1 10 10 PHE HB2 H 1 3.1328 0.0000 . 2 . . . . . 10 PHE HB2 . 50968 1
105 . 1 . 1 10 10 PHE HB3 H 1 3.0613 0.0000 . 2 . . . . . 10 PHE HB3 . 50968 1
106 . 1 . 1 10 10 PHE HD1 H 1 7.2542 0.0000 . 3 . . . . . 10 PHE HD1 . 50968 1
107 . 1 . 1 10 10 PHE HE1 H 1 7.3605 0.0000 . 3 . . . . . 10 PHE HE1 . 50968 1
108 . 1 . 1 10 10 PHE HZ H 1 7.3108 0.0000 . 1 . . . . . 10 PHE HZ . 50968 1
109 . 1 . 1 10 10 PHE CA C 13 58.2278 0.0000 . 1 . . . . . 10 PHE CA . 50968 1
110 . 1 . 1 10 10 PHE CB C 13 39.4413 0.0000 . 1 . . . . . 10 PHE CB . 50968 1
111 . 1 . 1 10 10 PHE CD1 C 13 131.8917 0.0000 . 3 . . . . . 10 PHE CD1 . 50968 1
112 . 1 . 1 10 10 PHE CE1 C 13 131.5651 0.0000 . 3 . . . . . 10 PHE CE1 . 50968 1
113 . 1 . 1 10 10 PHE CZ C 13 130.0311 0.0000 . 1 . . . . . 10 PHE CZ . 50968 1
114 . 1 . 1 11 11 LEU H H 1 8.1408 0.0000 . 1 . . . . . 11 LEU H . 50968 1
115 . 1 . 1 11 11 LEU HA H 1 4.2766 0.0000 . 1 . . . . . 11 LEU HA . 50968 1
116 . 1 . 1 11 11 LEU HB2 H 1 1.6299 0.0000 . 2 . . . . . 11 LEU HB2 . 50968 1
117 . 1 . 1 11 11 LEU HB3 H 1 1.5457 0.0000 . 2 . . . . . 11 LEU HB3 . 50968 1
118 . 1 . 1 11 11 LEU HG H 1 1.5144 0.0000 . 1 . . . . . 11 LEU HG . 50968 1
119 . 1 . 1 11 11 LEU HD11 H 1 0.9022 0.0000 . 2 . . . . . 11 LEU HD11 . 50968 1
120 . 1 . 1 11 11 LEU HD12 H 1 0.9022 0.0000 . 2 . . . . . 11 LEU HD11 . 50968 1
121 . 1 . 1 11 11 LEU HD13 H 1 0.9022 0.0000 . 2 . . . . . 11 LEU HD11 . 50968 1
122 . 1 . 1 11 11 LEU HD21 H 1 0.8578 0.0000 . 2 . . . . . 11 LEU HD21 . 50968 1
123 . 1 . 1 11 11 LEU HD22 H 1 0.8578 0.0000 . 2 . . . . . 11 LEU HD21 . 50968 1
124 . 1 . 1 11 11 LEU HD23 H 1 0.8578 0.0000 . 2 . . . . . 11 LEU HD21 . 50968 1
125 . 1 . 1 11 11 LEU CA C 13 55.5215 0.0000 . 1 . . . . . 11 LEU CA . 50968 1
126 . 1 . 1 11 11 LEU CB C 13 42.2433 0.0000 . 1 . . . . . 11 LEU CB . 50968 1
127 . 1 . 1 11 11 LEU CG C 13 27.1107 0.0000 . 1 . . . . . 11 LEU CG . 50968 1
128 . 1 . 1 11 11 LEU CD1 C 13 24.8912 0.0000 . 2 . . . . . 11 LEU CD1 . 50968 1
129 . 1 . 1 11 11 LEU CD2 C 13 23.5911 0.0000 . 2 . . . . . 11 LEU CD2 . 50968 1
130 . 1 . 1 12 12 ARG H H 1 8.1166 0.0000 . 1 . . . . . 12 ARG H . 50968 1
131 . 1 . 1 12 12 ARG HA H 1 4.2494 0.0000 . 1 . . . . . 12 ARG HA . 50968 1
132 . 1 . 1 12 12 ARG HB2 H 1 1.8657 0.0000 . 2 . . . . . 12 ARG HB2 . 50968 1
133 . 1 . 1 12 12 ARG HB3 H 1 1.7519 0.0000 . 2 . . . . . 12 ARG HB3 . 50968 1
134 . 1 . 1 12 12 ARG HG2 H 1 1.6294 0.0000 . 2 . . . . . 12 ARG HG2 . 50968 1
135 . 1 . 1 12 12 ARG HD2 H 1 3.2020 0.0000 . 2 . . . . . 12 ARG HD2 . 50968 1
136 . 1 . 1 12 12 ARG HE H 1 7.2298 0.0000 . 1 . . . . . 12 ARG HE . 50968 1
137 . 1 . 1 12 12 ARG CA C 13 55.9462 0.0000 . 1 . . . . . 12 ARG CA . 50968 1
138 . 1 . 1 12 12 ARG CB C 13 30.7060 0.0000 . 1 . . . . . 12 ARG CB . 50968 1
139 . 1 . 1 12 12 ARG CG C 13 27.3146 0.0000 . 1 . . . . . 12 ARG CG . 50968 1
140 . 1 . 1 12 12 ARG CD C 13 43.3794 0.0000 . 1 . . . . . 12 ARG CD . 50968 1
141 . 1 . 1 13 13 NH2 HN1 H 1 7.4630 0.0000 . 2 . . . . . 13 NH2 HN1 . 50968 1
142 . 1 . 1 13 13 NH2 HN2 H 1 7.1160 0.0000 . 2 . . . . . 13 NH2 HN2 . 50968 1
stop_
save_