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 50644
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name cyclorasin-9A12-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' . . . 50644 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 . . 50644 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 8.4405 0.001 . 1 . . . . . 1 TRP H . 50644 1
2 . 1 . 1 1 1 TRP HA H 1 4.7785 0.001 . 1 . . . . . 1 TRP HA . 50644 1
3 . 1 . 1 1 1 TRP HB2 H 1 3.0295 0.001 . 1 . . . . . 1 TRP HB2 . 50644 1
4 . 1 . 1 1 1 TRP HB3 H 1 3.2375 0.002 . 1 . . . . . 1 TRP HB3 . 50644 1
5 . 1 . 1 1 1 TRP HD1 H 1 7.1745 0.002 . 1 . . . . . 1 TRP HD1 . 50644 1
6 . 1 . 1 1 1 TRP HE1 H 1 10.7695 0.000 . 1 . . . . . 1 TRP HE1 . 50644 1
7 . 1 . 1 1 1 TRP HE3 H 1 7.5315 0.004 . 1 . . . . . 1 TRP HE3 . 50644 1
8 . 1 . 1 1 1 TRP HZ2 H 1 7.3125 0.004 . 1 . . . . . 1 TRP HZ2 . 50644 1
9 . 1 . 1 1 1 TRP HZ3 H 1 6.9695 0.002 . 1 . . . . . 1 TRP HZ3 . 50644 1
10 . 1 . 1 1 1 TRP HH2 H 1 7.0445 0.005 . 1 . . . . . 1 TRP HH2 . 50644 1
11 . 1 . 1 2 2 THR H H 1 7.8165 0.004 . 1 . . . . . 2 THR H . 50644 1
12 . 1 . 1 2 2 THR HA H 1 4.2015 0.005 . 1 . . . . . 2 THR HA . 50644 1
13 . 1 . 1 2 2 THR HB H 1 3.9865 0.002 . 1 . . . . . 2 THR HB . 50644 1
14 . 1 . 1 2 2 THR HG1 H 1 5.2375 0.002 . 1 . . . . . 2 THR HG1 . 50644 1
15 . 1 . 1 2 2 THR HG21 H 1 0.9955 0.003 . 1 . . . . . 2 THR MG . 50644 1
16 . 1 . 1 2 2 THR HG22 H 1 0.9955 0.003 . 1 . . . . . 2 THR MG . 50644 1
17 . 1 . 1 2 2 THR HG23 H 1 0.9955 0.003 . 1 . . . . . 2 THR MG . 50644 1
18 . 1 . 1 3 3 DAL H H 1 8.2115 0.005 . 1 . . . . . 3 DAL H . 50644 1
19 . 1 . 1 3 3 DAL HA H 1 4.2415 0.003 . 1 . . . . . 3 DAL HA . 50644 1
20 . 1 . 1 3 3 DAL MB M 1 1.2395 0.002 . 1 . . . . . 3 DAL MB . 50644 1
21 . 1 . 1 4 4 DAR H H 1 7.7805 0.008 . 1 . . . . . 4 DAR H . 50644 1
22 . 1 . 1 4 4 DAR HA H 1 4.1495 0.003 . 1 . . . . . 4 DAR HA . 50644 1
23 . 1 . 1 4 4 DAR HB2 H 1 1.5595 0.001 . 1 . . . . . 4 DAR HB2 . 50644 1
24 . 1 . 1 4 4 DAR HB3 H 1 1.7235 0.001 . 1 . . . . . 4 DAR HB3 . 50644 1
25 . 1 . 1 4 4 DAR HG2 H 1 1.4595 0.003 . 2 . . . . . 4 DAR HG2 . 50644 1
26 . 1 . 1 4 4 DAR HG3 H 1 1.5405 0.001 . 2 . . . . . 4 DAR HG3 . 50644 1
27 . 1 . 1 4 4 DAR HD2 H 1 3.0675 0.001 . 2 . . . . . 4 DAR HD2 . 50644 1
28 . 1 . 1 4 4 DAR HD3 H 1 3.0675 0.001 . 2 . . . . . 4 DAR HD3 . 50644 1
29 . 1 . 1 4 4 DAR HE H 1 7.5505 0.001 . 1 . . . . . 4 DAR HE . 50644 1
30 . 1 . 1 5 5 ARG H H 1 7.7975 0.001 . 1 . . . . . 5 ARG H . 50644 1
31 . 1 . 1 5 5 ARG HA H 1 4.2495 0.002 . 1 . . . . . 5 ARG HA . 50644 1
32 . 1 . 1 5 5 ARG HB2 H 1 1.5135 0.004 . 1 . . . . . 5 ARG HB2 . 50644 1
33 . 1 . 1 5 5 ARG HB3 H 1 1.7445 0.002 . 1 . . . . . 5 ARG HB3 . 50644 1
34 . 1 . 1 5 5 ARG HG2 H 1 1.4635 0.001 . 2 . . . . . 5 ARG HG2 . 50644 1
35 . 1 . 1 5 5 ARG HG3 H 1 1.4635 0.001 . 2 . . . . . 5 ARG HG3 . 50644 1
36 . 1 . 1 5 5 ARG HD2 H 1 3.0915 0.001 . 2 . . . . . 5 ARG HD2 . 50644 1
37 . 1 . 1 5 5 ARG HD3 H 1 3.0915 0.001 . 2 . . . . . 5 ARG HD3 . 50644 1
38 . 1 . 1 5 5 ARG HE H 1 7.5175 0.001 . 1 . . . . . 5 ARG HE . 50644 1
39 . 1 . 1 6 6 ARG H H 1 8.0025 0.003 . 1 . . . . . 6 ARG H . 50644 1
40 . 1 . 1 6 6 ARG HA H 1 4.3345 0.001 . 1 . . . . . 6 ARG HA . 50644 1
41 . 1 . 1 6 6 ARG HB2 H 1 1.4245 0.005 . 1 . . . . . 6 ARG HB2 . 50644 1
42 . 1 . 1 6 6 ARG HB3 H 1 1.5665 0.003 . 1 . . . . . 6 ARG HB3 . 50644 1
43 . 1 . 1 6 6 ARG HG2 H 1 1.2925 0.003 . 2 . . . . . 6 ARG HG2 . 50644 1
44 . 1 . 1 6 6 ARG HG3 H 1 1.3585 0.003 . 2 . . . . . 6 ARG HG3 . 50644 1
45 . 1 . 1 6 6 ARG HD2 H 1 2.9155 0.002 . 2 . . . . . 6 ARG HD2 . 50644 1
46 . 1 . 1 6 6 ARG HD3 H 1 2.9155 0.002 . 2 . . . . . 6 ARG HD3 . 50644 1
47 . 1 . 1 6 6 ARG HE H 1 7.4395 0.001 . 1 . . . . . 6 ARG HE . 50644 1
48 . 1 . 1 7 7 4J2 H H 1 7.9155 0.003 . 1 . . . . . 7 4J2 H . 50644 1
49 . 1 . 1 7 7 4J2 HA H 1 4.7185 0.001 . 1 . . . . . 7 4J2 HA . 50644 1
50 . 1 . 1 7 7 4J2 HB1 H 1 3.1685 0.002 . 1 . . . . . 7 4J2 HB1 . 50644 1
51 . 1 . 1 7 7 4J2 HB2 H 1 3.0085 0.003 . 1 . . . . . 7 4J2 HB2 . 50644 1
52 . 1 . 1 7 7 4J2 HD1 H 1 7.3185 0.002 . 1 . . . . . 7 4J2 HD1 . 50644 1
53 . 1 . 1 7 7 4J2 HD2 H 1 7.6075 0.000 . 1 . . . . . 7 4J2 HD2 . 50644 1
54 . 1 . 1 7 7 4J2 HE1 H 1 7.7745 0.001 . 1 . . . . . 7 4J2 HE1 . 50644 1
55 . 1 . 1 7 7 4J2 HE3 H 1 7.8075 0.000 . 1 . . . . . 7 4J2 HE3 . 50644 1
56 . 1 . 1 7 7 4J2 HE4 H 1 7.4665 0.000 . 1 . . . . . 7 4J2 HE4 . 50644 1
57 . 1 . 1 8 8 ARG H H 1 8.3795 0.003 . 1 . . . . . 8 ARG H . 50644 1
58 . 1 . 1 8 8 ARG HA H 1 4.2015 0.003 . 1 . . . . . 8 ARG HA . 50644 1
59 . 1 . 1 8 8 ARG HB2 H 1 1.3485 0.005 . 1 . . . . . 8 ARG HB2 . 50644 1
60 . 1 . 1 8 8 ARG HB3 H 1 1.4985 0.003 . 1 . . . . . 8 ARG HB3 . 50644 1
61 . 1 . 1 8 8 ARG HG2 H 1 1.2495 0.001 . 2 . . . . . 8 ARG HG2 . 50644 1
62 . 1 . 1 8 8 ARG HG3 H 1 1.2685 0.006 . 2 . . . . . 8 ARG HG3 . 50644 1
63 . 1 . 1 8 8 ARG HD2 H 1 2.9195 0.005 . 2 . . . . . 8 ARG HD2 . 50644 1
64 . 1 . 1 8 8 ARG HD3 H 1 2.9195 0.005 . 2 . . . . . 8 ARG HD3 . 50644 1
65 . 1 . 1 8 8 ARG HE H 1 7.3785 0.000 . 1 . . . . . 8 ARG HE . 50644 1
66 . 1 . 1 9 9 PHE H H 1 8.3015 0.003 . 1 . . . . . 9 PHE H . 50644 1
67 . 1 . 1 9 9 PHE HA H 1 4.4685 0.002 . 1 . . . . . 9 PHE HA . 50644 1
68 . 1 . 1 9 9 PHE HB2 H 1 2.7985 0.002 . 1 . . . . . 9 PHE HB2 . 50644 1
69 . 1 . 1 9 9 PHE HB3 H 1 2.9965 0.002 . 1 . . . . . 9 PHE HB3 . 50644 1
70 . 1 . 1 9 9 PHE HD1 H 1 7.1795 0.002 . 3 . . . . . 9 PHE HD1 . 50644 1
71 . 1 . 1 9 9 PHE HD2 H 1 7.1795 0.002 . 3 . . . . . 9 PHE HD2 . 50644 1
72 . 1 . 1 9 9 PHE HE1 H 1 7.2205 0.005 . 3 . . . . . 9 PHE HE1 . 50644 1
73 . 1 . 1 9 9 PHE HE2 H 1 7.2205 0.005 . 3 . . . . . 9 PHE HE2 . 50644 1
74 . 1 . 1 10 10 DNE H H 1 8.1475 0.004 . 1 . . . . . 10 DNE H . 50644 1
75 . 1 . 1 10 10 DNE HA H 1 4.0785 0.003 . 1 . . . . . 10 DNE HA . 50644 1
76 . 1 . 1 10 10 DNE HB2 H 1 1.3905 0.007 . 1 . . . . . 10 DNE HB2 . 50644 1
77 . 1 . 1 10 10 DNE HB3 H 1 1.3905 0.007 . 1 . . . . . 10 DNE HB3 . 50644 1
78 . 1 . 1 10 10 DNE HG2 H 1 0.9705 0.005 . 1 . . . . . 10 DNE HG2 . 50644 1
79 . 1 . 1 10 10 DNE HG3 H 1 1.5515 0.003 . 1 . . . . . 10 DNE HG3 . 50644 1
80 . 1 . 1 10 10 DNE HD2 H 1 1.1415 0.003 . 1 . . . . . 10 DNE HD2 . 50644 1
81 . 1 . 1 10 10 DNE HD3 H 1 1.1415 0.003 . 1 . . . . . 10 DNE HD3 . 50644 1
82 . 1 . 1 10 10 DNE HE1 H 1 0.7785 0.005 . 1 . . . . . 10 DNE HE1 . 50644 1
83 . 1 . 1 10 10 DNE HE2 H 1 0.7785 0.005 . 1 . . . . . 10 DNE HE2 . 50644 1
84 . 1 . 1 10 10 DNE HE3 H 1 0.7785 0.005 . 1 . . . . . 10 DNE HE3 . 50644 1
85 . 1 . 1 11 11 GLN H H 1 8.1675 0.007 . 1 . . . . . 11 GLN H . 50644 1
86 . 1 . 1 11 11 GLN HA H 1 4.3615 0.003 . 1 . . . . . 11 GLN HA . 50644 1
87 . 1 . 1 11 11 GLN HB2 H 1 1.7395 0.003 . 2 . . . . . 11 GLN HB2 . 50644 1
88 . 1 . 1 11 11 GLN HB3 H 1 1.7395 0.003 . 2 . . . . . 11 GLN HB3 . 50644 1
89 . 1 . 1 11 11 GLN HG2 H 1 1.9145 0.002 . 2 . . . . . 11 GLN HG2 . 50644 1
90 . 1 . 1 11 11 GLN HG3 H 1 2.0805 0.002 . 2 . . . . . 11 GLN HG3 . 50644 1
91 . 1 . 1 11 11 GLN HE21 H 1 7.4285 0.000 . 2 . . . . . 11 GLN HE21 . 50644 1
92 . 1 . 1 11 11 GLN HE22 H 1 6.9095 0.000 . 2 . . . . . 11 GLN HE22 . 50644 1
stop_
save_