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 50416
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name cyclorasin-9A5-DMSO-298K
_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' . . . 50416 1
2 '2D 1H-1H TOCSY' . . . 50416 1
3 '2D DQF-COSY' . . . 50416 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 . . 50416 1
2 $software_2 . . 50416 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 8.391 0.002 . 1 . . . . . 1 TRP H . 50416 1
2 . 1 . 1 1 1 TRP HA H 1 4.515 0.004 . 1 . . . . . 1 TRP HA . 50416 1
3 . 1 . 1 1 1 TRP HB2 H 1 3.177 0.000 . 1 . . . . . 1 TRP HB2 . 50416 1
4 . 1 . 1 1 1 TRP HB3 H 1 3.104 0.001 . 1 . . . . . 1 TRP HB3 . 50416 1
5 . 1 . 1 1 1 TRP HD1 H 1 7.199 0.001 . 1 . . . . . 1 TRP HD1 . 50416 1
6 . 1 . 1 1 1 TRP HE3 H 1 7.544 0.000 . 1 . . . . . 1 TRP HE3 . 50416 1
7 . 1 . 1 2 2 THR H H 1 7.603 0.002 . 1 . . . . . 2 THR H . 50416 1
8 . 1 . 1 2 2 THR HA H 1 4.182 0.003 . 1 . . . . . 2 THR HA . 50416 1
9 . 1 . 1 2 2 THR HB H 1 3.936 0.003 . 1 . . . . . 2 THR HB . 50416 1
10 . 1 . 1 2 2 THR HG1 H 1 4.955 0.001 . 1 . . . . . 2 THR HG1 . 50416 1
11 . 1 . 1 2 2 THR HG21 H 1 0.965 0.002 . 1 . . . . . 2 THR HG21 . 50416 1
12 . 1 . 1 2 2 THR HG22 H 1 0.965 0.002 . 1 . . . . . 2 THR HG22 . 50416 1
13 . 1 . 1 2 2 THR HG23 H 1 0.965 0.002 . 1 . . . . . 2 THR HG23 . 50416 1
14 . 1 . 1 3 3 DAL H H 1 8.187 0.001 . 1 . . . . . 3 DAL H . 50416 1
15 . 1 . 1 3 3 DAL HA H 1 4.315 0.001 . 1 . . . . . 3 DAL HA . 50416 1
16 . 1 . 1 3 3 DAL HB1 H 1 1.225 0.002 . 1 . . . . . 3 DAL HB1 . 50416 1
17 . 1 . 1 3 3 DAL HB2 H 1 1.225 0.002 . 1 . . . . . 3 DAL HB2 . 50416 1
18 . 1 . 1 3 3 DAL HB3 H 1 1.225 0.002 . 1 . . . . . 3 DAL HB3 . 50416 1
19 . 1 . 1 4 4 ARG H H 1 8.305 0.001 . 1 . . . . . 4 ARG H . 50416 1
20 . 1 . 1 4 4 ARG HA H 1 4.246 0.003 . 1 . . . . . 4 ARG HA . 50416 1
21 . 1 . 1 4 4 ARG HB2 H 1 1.709 0.004 . 1 . . . . . 4 ARG HB2 . 50416 1
22 . 1 . 1 4 4 ARG HB3 H 1 1.533 0.002 . 1 . . . . . 4 ARG HB3 . 50416 1
23 . 1 . 1 4 4 ARG HG2 H 1 1.420 0.002 . 2 . . . . . 4 ARG HG2 . 50416 1
24 . 1 . 1 4 4 ARG HG3 H 1 1.480 0.001 . 2 . . . . . 4 ARG HG3 . 50416 1
25 . 1 . 1 4 4 ARG HD2 H 1 3.041 0.004 . 1 . . . . . 4 ARG HD2 . 50416 1
26 . 1 . 1 4 4 ARG HD3 H 1 3.041 0.004 . 1 . . . . . 4 ARG HD3 . 50416 1
27 . 1 . 1 4 4 ARG HE H 1 7.459 0.000 . 1 . . . . . 4 ARG HE . 50416 1
28 . 1 . 1 5 5 ARG H H 1 7.929 0.002 . 1 . . . . . 5 ARG H . 50416 1
29 . 1 . 1 5 5 ARG HA H 1 4.372 0.000 . 1 . . . . . 5 ARG HA . 50416 1
30 . 1 . 1 5 5 ARG HB2 H 1 1.674 0.002 . 1 . . . . . 5 ARG HB2 . 50416 1
31 . 1 . 1 5 5 ARG HB3 H 1 1.542 0.054 . 1 . . . . . 5 ARG HB3 . 50416 1
32 . 1 . 1 5 5 ARG HG2 H 1 1.453 0.054 . 1 . . . . . 5 ARG HG2 . 50416 1
33 . 1 . 1 5 5 ARG HG3 H 1 1.453 0.054 . 1 . . . . . 5 ARG HG3 . 50416 1
34 . 1 . 1 5 5 ARG HD2 H 1 3.010 0.001 . 1 . . . . . 5 ARG HD2 . 50416 1
35 . 1 . 1 5 5 ARG HD3 H 1 3.010 0.001 . 1 . . . . . 5 ARG HD3 . 50416 1
36 . 1 . 1 5 5 ARG HE H 1 7.370 0.002 . 1 . . . . . 5 ARG HE . 50416 1
37 . 1 . 1 6 6 ARG H H 1 7.935 0.002 . 1 . . . . . 6 ARG H . 50416 1
38 . 1 . 1 6 6 ARG HA H 1 4.341 0.002 . 1 . . . . . 6 ARG HA . 50416 1
39 . 1 . 1 6 6 ARG HB2 H 1 1.328 0.006 . 1 . . . . . 6 ARG HB2 . 50416 1
40 . 1 . 1 6 6 ARG HB3 H 1 1.506 0.002 . 1 . . . . . 6 ARG HB3 . 50416 1
41 . 1 . 1 6 6 ARG HG2 H 1 1.221 0.004 . 2 . . . . . 6 ARG HG2 . 50416 1
42 . 1 . 1 6 6 ARG HG3 H 1 1.254 0.001 . 2 . . . . . 6 ARG HG3 . 50416 1
43 . 1 . 1 6 6 ARG HD2 H 1 2.898 0.001 . 1 . . . . . 6 ARG HD2 . 50416 1
44 . 1 . 1 6 6 ARG HD3 H 1 2.898 0.001 . 1 . . . . . 6 ARG HD3 . 50416 1
45 . 1 . 1 6 6 ARG HE H 1 7.344 0.001 . 1 . . . . . 6 ARG HE . 50416 1
46 . 1 . 1 7 7 4J2 H H 1 8.546 0.003 . 1 . . . . . 7 4J2 H . 50416 1
47 . 1 . 1 7 7 4J2 HA H 1 4.648 0.002 . 1 . . . . . 7 4J2 HA . 50416 1
48 . 1 . 1 7 7 4J2 HB2 H 1 3.020 0.006 . 1 . . . . . 7 4J2 HB2 . 50416 1
49 . 1 . 1 7 7 4J2 HB3 H 1 3.136 0.002 . 1 . . . . . 7 4J2 HB3 . 50416 1
50 . 1 . 1 7 7 4J2 HD1 H 1 7.394 0.001 . 1 . . . . . 7 4J2 HD1 . 50416 1
51 . 1 . 1 7 7 4J2 HD2 H 1 7.680 0.001 . 1 . . . . . 7 4J2 HD2 . 50416 1
52 . 1 . 1 8 8 ARG H H 1 8.300 0.001 . 1 . . . . . 8 ARG H . 50416 1
53 . 1 . 1 8 8 ARG HA H 1 4.087 0.001 . 1 . . . . . 8 ARG HA . 50416 1
54 . 1 . 1 8 8 ARG HB2 H 1 1.233 0.003 . 1 . . . . . 8 ARG HB2 . 50416 1
55 . 1 . 1 8 8 ARG HB3 H 1 1.542 0.003 . 1 . . . . . 8 ARG HB3 . 50416 1
56 . 1 . 1 8 8 ARG HG2 H 1 1.049 0.005 . 1 . . . . . 8 ARG HG2 . 50416 1
57 . 1 . 1 8 8 ARG HG3 H 1 1.049 0.005 . 1 . . . . . 8 ARG HG3 . 50416 1
58 . 1 . 1 8 8 ARG HD2 H 1 2.787 0.001 . 1 . . . . . 8 ARG HD2 . 50416 1
59 . 1 . 1 8 8 ARG HD3 H 1 2.787 0.001 . 1 . . . . . 8 ARG HD3 . 50416 1
60 . 1 . 1 8 8 ARG HE H 1 7.270 0.001 . 1 . . . . . 8 ARG HE . 50416 1
61 . 1 . 1 9 9 PFF H H 1 8.082 0.004 . 1 . . . . . 9 PFF H . 50416 1
62 . 1 . 1 9 9 PFF HA H 1 4.500 0.003 . 1 . . . . . 9 PFF HA . 50416 1
63 . 1 . 1 9 9 PFF HB2 H 1 2.861 0.001 . 1 . . . . . 9 PFF HB2 . 50416 1
64 . 1 . 1 9 9 PFF HB3 H 1 2.973 0.002 . 1 . . . . . 9 PFF HB3 . 50416 1
65 . 1 . 1 9 9 PFF HD1 H 1 7.261 0.000 . 1 . . . . . 9 PFF HD1 . 50416 1
66 . 1 . 1 9 9 PFF HD2 H 1 7.261 0.000 . 1 . . . . . 9 PFF HD2 . 50416 1
67 . 1 . 1 10 10 DNE H H 1 8.376 0.004 . 1 . . . . . 10 DNE H . 50416 1
68 . 1 . 1 10 10 DNE HA H 1 4.259 0.002 . 1 . . . . . 10 DNE HA . 50416 1
69 . 1 . 1 10 10 DNE HB2 H 1 1.385 0.002 . 1 . . . . . 10 DNE HB2 . 50416 1
70 . 1 . 1 10 10 DNE HB3 H 1 1.530 0.003 . 1 . . . . . 10 DNE HB3 . 50416 1
71 . 1 . 1 10 10 DNE HG2 H 1 0.992 0.017 . 1 . . . . . 10 DNE HG2 . 50416 1
72 . 1 . 1 10 10 DNE HG3 H 1 0.992 0.017 . 1 . . . . . 10 DNE HG3 . 50416 1
73 . 1 . 1 10 10 DNE HD2 H 1 1.151 0.006 . 1 . . . . . 10 DNE HD2 . 50416 1
74 . 1 . 1 10 10 DNE HD3 H 1 1.151 0.006 . 1 . . . . . 10 DNE HD3 . 50416 1
75 . 1 . 1 10 10 DNE HE1 H 1 0.775 0.004 . 1 . . . . . 10 DNE HE1 . 50416 1
76 . 1 . 1 10 10 DNE HE2 H 1 0.775 0.004 . 1 . . . . . 10 DNE HE2 . 50416 1
77 . 1 . 1 10 10 DNE HE3 H 1 0.775 0.004 . 1 . . . . . 10 DNE HE3 . 50416 1
78 . 1 . 1 11 11 GLN H H 1 8.160 0.003 . 1 . . . . . 11 GLN H . 50416 1
79 . 1 . 1 11 11 GLN HA H 1 4.282 0.002 . 1 . . . . . 11 GLN HA . 50416 1
80 . 1 . 1 11 11 GLN HB2 H 1 1.753 0.003 . 1 . . . . . 11 GLN HB2 . 50416 1
81 . 1 . 1 11 11 GLN HB3 H 1 1.928 0.004 . 1 . . . . . 11 GLN HB3 . 50416 1
82 . 1 . 1 11 11 GLN HG2 H 1 2.107 0.008 . 1 . . . . . 11 GLN HG2 . 50416 1
83 . 1 . 1 11 11 GLN HG3 H 1 2.107 0.008 . 1 . . . . . 11 GLN HG3 . 50416 1
84 . 1 . 1 11 11 GLN HE21 H 1 6.978 0.000 . 2 . . . . . 11 GLN HE21 . 50416 1
85 . 1 . 1 11 11 GLN HE22 H 1 7.464 0.002 . 2 . . . . . 11 GLN HE22 . 50416 1
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save_