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 50417
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name cyclorasin-9A54-water-283K
_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
1 '2D 1H-1H NOESY' . . . 50417 1
2 '2D 1H-1H TOCSY' . . . 50417 1
3 '2D DQF-COSY' . . . 50417 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 . . 50417 1
2 $software_2 . . 50417 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 TRP H H 1 7.809 0.002 . 1 . . . . . 1 TRP H . 50417 1
2 . 1 . 1 1 1 TRP HA H 1 4.663 0.007 . 1 . . . . . 1 TRP HA . 50417 1
3 . 1 . 1 1 1 TRP HB2 H 1 3.004 0.002 . 1 . . . . . 1 TRP HB2 . 50417 1
4 . 1 . 1 1 1 TRP HB3 H 1 2.801 0.006 . 1 . . . . . 1 TRP HB3 . 50417 1
5 . 1 . 1 1 1 TRP HD1 H 1 6.804 0.003 . 1 . . . . . 1 TRP HD1 . 50417 1
6 . 1 . 1 1 1 TRP HE1 H 1 9.781 0.001 . 1 . . . . . 1 TRP HE1 . 50417 1
7 . 1 . 1 1 1 TRP HE3 H 1 7.249 0.004 . 1 . . . . . 1 TRP HE3 . 50417 1
8 . 1 . 1 1 1 TRP HZ2 H 1 7.186 0.003 . 1 . . . . . 1 TRP HZ2 . 50417 1
9 . 1 . 1 1 1 TRP HZ3 H 1 6.806 0.002 . 1 . . . . . 1 TRP HZ3 . 50417 1
10 . 1 . 1 1 1 TRP HH2 H 1 6.918 0.001 . 1 . . . . . 1 TRP HH2 . 50417 1
11 . 1 . 1 2 2 TBG H H 1 8.119 0.004 . 1 . . . . . 2 TBG H . 50417 1
12 . 1 . 1 2 2 TBG HA H 1 4.069 0.002 . 1 . . . . . 2 TBG HA . 50417 1
13 . 1 . 1 2 2 TBG HG11 H 1 0.711 0.001 . 1 . . . . . 2 TBG HG11 . 50417 1
14 . 1 . 1 2 2 TBG HG12 H 1 0.711 0.001 . 1 . . . . . 2 TBG HG12 . 50417 1
15 . 1 . 1 2 2 TBG HG13 H 1 0.711 0.001 . 1 . . . . . 2 TBG HG13 . 50417 1
16 . 1 . 1 2 2 TBG HG21 H 1 0.711 0.001 . 1 . . . . . 2 TBG HG21 . 50417 1
17 . 1 . 1 2 2 TBG HG22 H 1 0.711 0.001 . 1 . . . . . 2 TBG HG22 . 50417 1
18 . 1 . 1 2 2 TBG HG23 H 1 0.711 0.001 . 1 . . . . . 2 TBG HG23 . 50417 1
19 . 1 . 1 2 2 TBG HG31 H 1 0.711 0.001 . 1 . . . . . 2 TBG HG31 . 50417 1
20 . 1 . 1 2 2 TBG HG32 H 1 0.711 0.001 . 1 . . . . . 2 TBG HG32 . 50417 1
21 . 1 . 1 2 2 TBG HG33 H 1 0.711 0.001 . 1 . . . . . 2 TBG HG33 . 50417 1
22 . 1 . 1 3 3 DVA H H 1 8.457 0.001 . 1 . . . . . 3 DVA H . 50417 1
23 . 1 . 1 3 3 DVA HA H 1 3.736 0.003 . 1 . . . . . 3 DVA HA . 50417 1
24 . 1 . 1 3 3 DVA HB H 1 1.778 0.001 . 1 . . . . . 3 DVA HB . 50417 1
25 . 1 . 1 3 3 DVA HG11 H 1 0.706 0.004 . 2 . . . . . 3 DVA HG11 . 50417 1
26 . 1 . 1 3 3 DVA HG12 H 1 0.706 0.004 . 2 . . . . . 3 DVA HG12 . 50417 1
27 . 1 . 1 3 3 DVA HG13 H 1 0.706 0.004 . 2 . . . . . 3 DVA HG13 . 50417 1
28 . 1 . 1 3 3 DVA HG21 H 1 0.773 0.004 . 2 . . . . . 3 DVA HG21 . 50417 1
29 . 1 . 1 3 3 DVA HG22 H 1 0.773 0.004 . 2 . . . . . 3 DVA HG22 . 50417 1
30 . 1 . 1 3 3 DVA HG23 H 1 0.773 0.004 . 2 . . . . . 3 DVA HG23 . 50417 1
31 . 1 . 1 4 4 ARG H H 1 8.526 0.001 . 1 . . . . . 4 ARG H . 50417 1
32 . 1 . 1 4 4 ARG HA H 1 4.098 0.002 . 1 . . . . . 4 ARG HA . 50417 1
33 . 1 . 1 4 4 ARG HB2 H 1 1.453 0.004 . 1 . . . . . 4 ARG HB2 . 50417 1
34 . 1 . 1 4 4 ARG HB3 H 1 1.652 0.001 . 1 . . . . . 4 ARG HB3 . 50417 1
35 . 1 . 1 4 4 ARG HG2 H 1 1.389 0.006 . 2 . . . . . 4 ARG HG2 . 50417 1
36 . 1 . 1 4 4 ARG HG3 H 1 1.322 0.005 . 2 . . . . . 4 ARG HG3 . 50417 1
37 . 1 . 1 4 4 ARG HD2 H 1 2.89 0.002 . 1 . . . . . 4 ARG HD2 . 50417 1
38 . 1 . 1 4 4 ARG HD3 H 1 2.89 0.002 . 1 . . . . . 4 ARG HD3 . 50417 1
39 . 1 . 1 5 5 ARG H H 1 8.138 0.002 . 1 . . . . . 5 ARG H . 50417 1
40 . 1 . 1 5 5 ARG HA H 1 3.674 0.002 . 1 . . . . . 5 ARG HA . 50417 1
41 . 1 . 1 5 5 ARG HB2 H 1 1.118 0.005 . 1 . . . . . 5 ARG HB2 . 50417 1
42 . 1 . 1 5 5 ARG HB3 H 1 1.247 0.004 . 1 . . . . . 5 ARG HB3 . 50417 1
43 . 1 . 1 5 5 ARG HG2 H 1 0.98 0.003 . 1 . . . . . 5 ARG HG2 . 50417 1
44 . 1 . 1 5 5 ARG HG3 H 1 0.98 0.003 . 1 . . . . . 5 ARG HG3 . 50417 1
45 . 1 . 1 5 5 ARG HD2 H 1 2.521 0 . 1 . . . . . 5 ARG HD2 . 50417 1
46 . 1 . 1 5 5 ARG HD3 H 1 2.521 0 . 1 . . . . . 5 ARG HD3 . 50417 1
47 . 1 . 1 6 6 ARG H H 1 7.731 0.002 . 1 . . . . . 6 ARG H . 50417 1
48 . 1 . 1 6 6 ARG HA H 1 3.983 0.001 . 1 . . . . . 6 ARG HA . 50417 1
49 . 1 . 1 6 6 ARG HB2 H 1 0.992 0.005 . 1 . . . . . 6 ARG HB2 . 50417 1
50 . 1 . 1 6 6 ARG HB3 H 1 1.109 0.004 . 1 . . . . . 6 ARG HB3 . 50417 1
51 . 1 . 1 6 6 ARG HG2 H 1 0.734 0.002 . 1 . . . . . 6 ARG HG2 . 50417 1
52 . 1 . 1 6 6 ARG HG3 H 1 0.734 0.002 . 1 . . . . . 6 ARG HG3 . 50417 1
53 . 1 . 1 6 6 ARG HD2 H 1 2.283 0.004 . 2 . . . . . 6 ARG HD2 . 50417 1
54 . 1 . 1 6 6 ARG HD3 H 1 2.186 0.005 . 2 . . . . . 6 ARG HD3 . 50417 1
55 . 1 . 1 7 7 4J2 H H 1 8.094 0.002 . 1 . . . . . 7 4J2 H . 50417 1
56 . 1 . 1 7 7 4J2 HA H 1 4.441 0.001 . 1 . . . . . 7 4J2 HA . 50417 1
57 . 1 . 1 7 7 4J2 HB2 H 1 2.932 0.005 . 1 . . . . . 7 4J2 HB2 . 50417 1
58 . 1 . 1 7 7 4J2 HB3 H 1 2.932 0.005 . 1 . . . . . 7 4J2 HB3 . 50417 1
59 . 1 . 1 7 7 4J2 HD1 H 1 7.13 0.003 . 1 . . . . . 7 4J2 HD1 . 50417 1
60 . 1 . 1 7 7 4J2 HD2 H 1 7.4 0.002 . 1 . . . . . 7 4J2 HD2 . 50417 1
61 . 1 . 1 7 7 4J2 HE1 H 1 7.638 0 . 1 . . . . . 7 4J2 HE1 . 50417 1
62 . 1 . 1 7 7 4J2 HE3 H 1 7.593 0.002 . 1 . . . . . 7 4J2 HE3 . 50417 1
63 . 1 . 1 7 7 4J2 HE4 H 1 7.281 0 . 1 . . . . . 7 4J2 HE4 . 50417 1
64 . 1 . 1 7 7 4J2 HZ2 H 1 7.64 0.002 . 1 . . . . . 7 4J2 HZ2 . 50417 1
65 . 1 . 1 8 8 ARG H H 1 8.238 0.001 . 1 . . . . . 8 ARG H . 50417 1
66 . 1 . 1 8 8 ARG HA H 1 3.801 0.002 . 1 . . . . . 8 ARG HA . 50417 1
67 . 1 . 1 8 8 ARG HB2 H 1 1.249 0.001 . 1 . . . . . 8 ARG HB2 . 50417 1
68 . 1 . 1 8 8 ARG HB3 H 1 0.985 0.004 . 1 . . . . . 8 ARG HB3 . 50417 1
69 . 1 . 1 8 8 ARG HG2 H 1 0.546 0.004 . 2 . . . . . 8 ARG HG2 . 50417 1
70 . 1 . 1 8 8 ARG HG3 H 1 0.419 0.009 . 2 . . . . . 8 ARG HG3 . 50417 1
71 . 1 . 1 8 8 ARG HD2 H 1 2.4 0.004 . 2 . . . . . 8 ARG HD2 . 50417 1
72 . 1 . 1 8 8 ARG HD3 H 1 2.32 0.004 . 2 . . . . . 8 ARG HD3 . 50417 1
73 . 1 . 1 9 9 F2F H H 1 7.957 0.001 . 1 . . . . . 9 F2F H . 50417 1
74 . 1 . 1 9 9 F2F HA H 1 4.114 0.001 . 1 . . . . . 9 F2F HA . 50417 1
75 . 1 . 1 9 9 F2F HB2 H 1 2.808 0.005 . 1 . . . . . 9 F2F HB2 . 50417 1
76 . 1 . 1 9 9 F2F HB3 H 1 2.708 0.002 . 1 . . . . . 9 F2F HB3 . 50417 1
77 . 1 . 1 9 9 F2F HD1 H 1 6.683 0.005 . 2 . . . . . 9 F2F HD1 . 50417 1
78 . 1 . 1 9 9 F2F HD2 H 1 6.582 0.001 . 1 . . . . . 9 F2F HD2 . 50417 1
79 . 1 . 1 9 9 F2F HE1 H 1 6.862 0.002 . 1 . . . . . 9 F2F HE1 . 50417 1
80 . 1 . 1 10 10 DNE H H 1 8.019 0.003 . 1 . . . . . 10 DNE H . 50417 1
81 . 1 . 1 10 10 DNE HA H 1 4.01 0.003 . 1 . . . . . 10 DNE HA . 50417 1
82 . 1 . 1 10 10 DNE HB2 H 1 1.502 0.007 . 1 . . . . . 10 DNE HB2 . 50417 1
83 . 1 . 1 10 10 DNE HB3 H 1 1.399 0.006 . 1 . . . . . 10 DNE HB3 . 50417 1
84 . 1 . 1 10 10 DNE HG2 H 1 1.022 0.007 . 1 . . . . . 10 DNE HG2 . 50417 1
85 . 1 . 1 10 10 DNE HG3 H 1 1.022 0.007 . 1 . . . . . 10 DNE HG3 . 50417 1
86 . 1 . 1 10 10 DNE HE1 H 1 0.601 0 . 1 . . . . . 10 DNE HE1 . 50417 1
87 . 1 . 1 10 10 DNE HE2 H 1 0.601 0 . 1 . . . . . 10 DNE HE2 . 50417 1
88 . 1 . 1 10 10 DNE HE3 H 1 0.601 0 . 1 . . . . . 10 DNE HE3 . 50417 1
89 . 1 . 1 11 11 GLN H H 1 8.24 0 . 1 . . . . . 11 GLN H . 50417 1
90 . 1 . 1 11 11 GLN HA H 1 3.881 0.001 . 1 . . . . . 11 GLN HA . 50417 1
91 . 1 . 1 11 11 GLN HB2 H 1 1.733 0.005 . 1 . . . . . 11 GLN HB2 . 50417 1
92 . 1 . 1 11 11 GLN HB3 H 1 1.58 0.006 . 1 . . . . . 11 GLN HB3 . 50417 1
93 . 1 . 1 11 11 GLN HG2 H 1 2.088 0.003 . 2 . . . . . 11 GLN HG2 . 50417 1
94 . 1 . 1 11 11 GLN HG3 H 1 2.036 0.003 . 2 . . . . . 11 GLN HG3 . 50417 1
95 . 1 . 1 11 11 GLN HE21 H 1 7.218 0.001 . 2 . . . . . 11 GLN HE21 . 50417 1
96 . 1 . 1 11 11 GLN HE22 H 1 6.924 0 . 2 . . . . . 11 GLN HE22 . 50417 1
stop_
save_