Content for NMR-STAR saveframe, "assigned_chem_shift_list_1"
save_assigned_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 20033
_Assigned_chem_shift_list.ID 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 $chemical_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 '2D 1H-1H TOCSY' . . . 20033 1
2 '2D 1H-1H NOESY' . . . 20033 1
6 '2D 1H-15N HSQC' . . . 20033 1
7 '2D 1H-13C HSQC' . . . 20033 1
8 '2D 1H-13C HMQC-TOCSY' . . . 20033 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
3 $XEASY . . 20033 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 2 2 ABA HA H 1 4.693 0.002 . 1 . . . . 2 X HA . 20033 1
2 . 1 1 2 2 ABA HB2 H 1 2.393 0.002 . 2 . . . . 2 X HB2 . 20033 1
3 . 1 1 2 2 ABA HB3 H 1 2.718 0.002 . 2 . . . . 2 X HB3 . 20033 1
4 . 1 1 2 2 ABA HG H 1 5.544 0.001 . 1 . . . . 2 X HG . 20033 1
5 . 1 1 2 2 ABA CA C 13 56.158 0.020 . 1 . . . . 2 X CA . 20033 1
6 . 1 1 2 2 ABA CB C 13 31.877 0.020 . 1 . . . . 2 X CB . 20033 1
7 . 1 1 2 2 ABA CG C 13 75.928 0.020 . 1 . . . . 2 X CG . 20033 1
8 . 1 1 3 3 CYS H H 1 8.077 0.002 . 1 . . . . 3 C HN . 20033 1
9 . 1 1 3 3 CYS HA H 1 4.259 0.002 . 1 . . . . 3 C HA . 20033 1
10 . 1 1 3 3 CYS HB2 H 1 2.904 0.002 . 2 . . . . 3 C HB2 . 20033 1
11 . 1 1 3 3 CYS HB3 H 1 3.355 0.002 . 2 . . . . 3 C HB3 . 20033 1
12 . 1 1 3 3 CYS CA C 13 56.772 0.020 . 1 . . . . 3 C CA . 20033 1
13 . 1 1 3 3 CYS CB C 13 40.382 0.020 . 1 . . . . 3 C CB . 20033 1
14 . 1 1 3 3 CYS N N 15 114.041 0.010 . 1 . . . . 3 C N . 20033 1
15 . 1 1 4 4 SER H H 1 8.502 0.001 . 1 . . . . 4 S HN . 20033 1
16 . 1 1 4 4 SER HA H 1 4.352 0.002 . 1 . . . . 4 S HA . 20033 1
17 . 1 1 4 4 SER HB2 H 1 3.946 0.003 . 2 . . . . 4 S QB . 20033 1
18 . 1 1 4 4 SER HB3 H 1 3.946 0.003 . 2 . . . . 4 S QB . 20033 1
19 . 1 1 4 4 SER CA C 13 58.846 0.020 . 1 . . . . 4 S CA . 20033 1
20 . 1 1 4 4 SER CB C 13 63.020 0.020 . 1 . . . . 4 S CB . 20033 1
21 . 1 1 4 4 SER N N 15 114.237 0.010 . 1 . . . . 4 S N . 20033 1
22 . 1 1 5 5 ASP H H 1 8.050 0.002 . 1 . . . . 5 D HN . 20033 1
23 . 1 1 5 5 ASP HA H 1 5.074 0.002 . 1 . . . . 5 D HA . 20033 1
24 . 1 1 5 5 ASP HB2 H 1 2.645 0.002 . 2 . . . . 5 D HB2 . 20033 1
25 . 1 1 5 5 ASP HB3 H 1 3.094 0.002 . 2 . . . . 5 D HB3 . 20033 1
26 . 1 1 5 5 ASP CA C 13 50.883 0.020 . 1 . . . . 5 D CA . 20033 1
27 . 1 1 5 5 ASP CB C 13 43.122 0.020 . 1 . . . . 5 D CB . 20033 1
28 . 1 1 6 6 PRO HA H 1 4.353 0.001 . 1 . . . . 6 P HA . 20033 1
29 . 1 1 6 6 PRO HB2 H 1 1.966 0.002 . 2 . . . . 6 P HB2 . 20033 1
30 . 1 1 6 6 PRO HB3 H 1 2.413 0.003 . 2 . . . . 6 P HB3 . 20033 1
31 . 1 1 6 6 PRO HD2 H 1 3.938 0.002 . 2 . . . . 6 P QD . 20033 1
32 . 1 1 6 6 PRO HD3 H 1 3.938 0.002 . 2 . . . . 6 P QD . 20033 1
33 . 1 1 6 6 PRO HG2 H 1 2.055 0.005 . 2 . . . . 6 P QG . 20033 1
34 . 1 1 6 6 PRO HG3 H 1 2.055 0.005 . 2 . . . . 6 P QG . 20033 1
35 . 1 1 6 6 PRO CA C 13 64.929 0.020 . 1 . . . . 6 P CA . 20033 1
36 . 1 1 6 6 PRO CB C 13 32.517 0.020 . 1 . . . . 6 P CB . 20033 1
37 . 1 1 6 6 PRO CD C 13 51.420 0.020 . 1 . . . . 6 P CD . 20033 1
38 . 1 1 6 6 PRO CG C 13 27.415 0.020 . 1 . . . . 6 P CG . 20033 1
39 . 1 1 7 7 ARG H H 1 8.511 0.001 . 1 . . . . 7 R HN . 20033 1
40 . 1 1 7 7 ARG HA H 1 4.241 0.002 . 1 . . . . 7 R HA . 20033 1
41 . 1 1 7 7 ARG HB2 H 1 1.806 0.002 . 2 . . . . 7 R HB2 . 20033 1
42 . 1 1 7 7 ARG HB3 H 1 1.899 0.033 . 2 . . . . 7 R HB3 . 20033 1
43 . 1 1 7 7 ARG HD2 H 1 3.179 0.001 . 2 . . . . 7 R HD2 . 20033 1
44 . 1 1 7 7 ARG HD3 H 1 3.251 0.002 . 2 . . . . 7 R HD3 . 20033 1
45 . 1 1 7 7 ARG HE H 1 7.570 0.002 . 1 . . . . 7 R HE . 20033 1
46 . 1 1 7 7 ARG HG2 H 1 1.799 0.002 . 2 . . . . 7 R HG2 . 20033 1
47 . 1 1 7 7 ARG HG3 H 1 1.911 0.002 . 2 . . . . 7 R HG3 . 20033 1
48 . 1 1 7 7 ARG CB C 13 27.304 0.020 . 1 . . . . 7 R CB . 20033 1
49 . 1 1 7 7 ARG CD C 13 43.263 0.020 . 1 . . . . 7 R CD . 20033 1
50 . 1 1 7 7 ARG CG C 13 30.316 0.020 . 1 . . . . 7 R CG . 20033 1
51 . 1 1 7 7 ARG N N 15 116.111 0.010 . 1 . . . . 7 R N . 20033 1
52 . 1 1 7 7 ARG NE N 15 84.390 0.010 . 1 . . . . 7 R NE . 20033 1
53 . 1 1 8 8 ABA H H 1 7.891 0.001 . 1 . . . . 8 X HN . 20033 1
54 . 1 1 8 8 ABA HA H 1 4.188 0.002 . 1 . . . . 8 X HA . 20033 1
55 . 1 1 8 8 ABA HB2 H 1 2.485 0.007 . 1 . . . . 8 X HB2 . 20033 1
56 . 1 1 8 8 ABA HB3 H 1 2.539 0.002 . 2 . . . . 8 X HB3 . 20033 1
57 . 1 1 8 8 ABA HG H 1 5.496 0.001 . 2 . . . . 8 X HG . 20033 1
58 . 1 1 8 8 ABA CA C 13 55.339 0.020 . 1 . . . . 8 X CA . 20033 1
59 . 1 1 8 8 ABA CB C 13 32.687 0.020 . 1 . . . . 8 X CB . 20033 1
60 . 1 1 8 8 ABA CG C 13 73.710 0.020 . 1 . . . . 8 X CG . 20033 1
61 . 1 1 8 8 ABA N N 15 119.720 0.010 . 1 . . . . 8 X N . 20033 1
62 . 1 1 9 9 ALA H H 1 8.050 0.001 . 1 . . . . 9 A HN . 20033 1
63 . 1 1 9 9 ALA HA H 1 4.083 0.002 . 1 . . . . 9 A HA . 20033 1
64 . 1 1 9 9 ALA HB1 H 1 1.324 0.002 . 1 . . . . 9 A QB . 20033 1
65 . 1 1 9 9 ALA HB2 H 1 1.324 0.002 . 1 . . . . 9 A QB . 20033 1
66 . 1 1 9 9 ALA HB3 H 1 1.324 0.002 . 1 . . . . 9 A QB . 20033 1
67 . 1 1 9 9 ALA CA C 13 54.519 0.020 . 1 . . . . 9 A CA . 20033 1
68 . 1 1 9 9 ALA CB C 13 18.622 0.020 . 1 . . . . 9 A CB . 20033 1
69 . 1 1 10 10 TRP H H 1 7.715 0.001 . 1 . . . . 10 W HN . 20033 1
70 . 1 1 10 10 TRP HA H 1 4.579 0.002 . 1 . . . . 10 W HA . 20033 1
71 . 1 1 10 10 TRP HB2 H 1 3.283 0.002 . 2 . . . . 10 W HB2 . 20033 1
72 . 1 1 10 10 TRP HB3 H 1 3.331 0.002 . 2 . . . . 10 W HB3 . 20033 1
73 . 1 1 10 10 TRP HD1 H 1 7.317 0.002 . 1 . . . . 10 W HD1 . 20033 1
74 . 1 1 10 10 TRP HE1 H 1 10.121 0.002 . 1 . . . . 10 W HE1 . 20033 1
75 . 1 1 10 10 TRP HE3 H 1 7.561 0.001 . 1 . . . . 10 W HE3 . 20033 1
76 . 1 1 10 10 TRP HH2 H 1 7.240 0.002 . 1 . . . . 10 W HH2 . 20033 1
77 . 1 1 10 10 TRP HZ2 H 1 7.493 0.002 . 1 . . . . 10 W HZ2 . 20033 1
78 . 1 1 10 10 TRP HZ3 H 1 7.168 0.002 . 1 . . . . 10 W HZ3 . 20033 1
79 . 1 1 10 10 TRP CA C 13 56.465 0.020 . 1 . . . . 10 W CA . 20033 1
80 . 1 1 10 10 TRP CB C 13 28.690 0.020 . 1 . . . . 10 W CB . 20033 1
81 . 1 1 10 10 TRP CD1 C 13 127.309 0.020 . 1 . . . . 10 W CD1 . 20033 1
82 . 1 1 10 10 TRP CE3 C 13 120.978 0.020 . 1 . . . . 10 W CE3 . 20033 1
83 . 1 1 10 10 TRP CH2 C 13 124.847 0.020 . 1 . . . . 10 W CH2 . 20033 1
84 . 1 1 10 10 TRP CZ2 C 13 114.715 0.020 . 1 . . . . 10 W CZ2 . 20033 1
85 . 1 1 10 10 TRP CZ3 C 13 122.333 0.020 . 1 . . . . 10 W CZ3 . 20033 1
86 . 1 1 10 10 TRP N N 15 118.181 0.010 . 1 . . . . 10 W N . 20033 1
87 . 1 1 10 10 TRP NE1 N 15 129.568 0.010 . 1 . . . . 10 W NE1 . 20033 1
88 . 1 1 11 11 ARG H H 1 7.985 0.002 . 1 . . . . 11 R HN . 20033 1
89 . 1 1 11 11 ARG HA H 1 4.030 0.002 . 1 . . . . 11 R HA . 20033 1
90 . 1 1 11 11 ARG HB2 H 1 1.512 0.003 . 2 . . . . 11 R QB . 20033 1
91 . 1 1 11 11 ARG HB3 H 1 1.512 0.003 . 2 . . . . 11 R QB . 20033 1
92 . 1 1 11 11 ARG HD2 H 1 2.924 0.002 . 2 . . . . 11 R QD . 20033 1
93 . 1 1 11 11 ARG HD3 H 1 2.924 0.002 . 2 . . . . 11 R QD . 20033 1
94 . 1 1 11 11 ARG HE H 1 7.084 0.002 . 1 . . . . 11 R HE . 20033 1
95 . 1 1 11 11 ARG HG2 H 1 0.965 0.002 . 2 . . . . 11 R QG . 20033 1
96 . 1 1 11 11 ARG HG3 H 1 0.965 0.002 . 2 . . . . 11 R QG . 20033 1
97 . 1 1 11 11 ARG CA C 13 56.414 0.020 . 1 . . . . 11 R CA . 20033 1
98 . 1 1 11 11 ARG CB C 13 29.793 0.020 . 1 . . . . 11 R CB . 20033 1
99 . 1 1 11 11 ARG CD C 13 43.291 0.020 . 1 . . . . 11 R CD . 20033 1
100 . 1 1 11 11 ARG CG C 13 26.743 0.020 . 1 . . . . 11 R CG . 20033 1
101 . 1 1 11 11 ARG N N 15 120.028 0.010 . 1 . . . . 11 R N . 20033 1
102 . 1 1 11 11 ARG NE N 15 84.710 0.010 . 1 . . . . 11 R NE . 20033 1
103 . 1 1 12 12 CYS H H 1 8.193 0.002 . 1 . . . . 12 C HN . 20033 1
104 . 1 1 12 12 CYS HA H 1 4.576 0.002 . 1 . . . . 12 C HA . 20033 1
105 . 1 1 12 12 CYS HB2 H 1 3.180 0.002 . 2 . . . . 12 C HB2 . 20033 1
106 . 1 1 12 12 CYS HB3 H 1 3.210 0.002 . 2 . . . . 12 C HB3 . 20033 1
107 . 1 1 12 12 CYS CA C 13 57.182 0.020 . 1 . . . . 12 C CA . 20033 1
108 . 1 1 12 12 CYS CB C 13 43.600 0.020 . 1 . . . . 12 C CB . 20033 1
109 . 1 1 12 12 CYS N N 15 119.739 0.010 . 1 . . . . 12 C N . 20033 1
110 . 1 1 13 13 NH2 HN1 H 1 6.610 0.020 . 2 . . . . 12 C 1H . 20033 1
111 . 1 1 13 13 NH2 HN2 H 1 6.870 0.020 . 2 . . . . 12 C 2H . 20033 1
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save_