###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
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 50415
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name cyclorasin-9A5-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' . . . 50415 1
2 '2D 1H-1H TOCSY' . . . 50415 1
3 '2D DQF-COSY' . . . 50415 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 . . 50415 1
2 $software_2 . . 50415 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 8.106 0.003 . 1 . . . . . 1 TRP H . 50415 1
2 . 1 . 1 1 1 TRP HA H 1 4.663 0.007 . 1 . . . . . 1 TRP HA . 50415 1
3 . 1 . 1 1 1 TRP HB2 H 1 2.896 0.004 . 1 . . . . . 1 TRP HB2 . 50415 1
4 . 1 . 1 1 1 TRP HB3 H 1 3.152 0.003 . 1 . . . . . 1 TRP HB3 . 50415 1
5 . 1 . 1 1 1 TRP HD1 H 1 6.888 0.001 . 1 . . . . . 1 TRP HD1 . 50415 1
6 . 1 . 1 1 1 TRP HE1 H 1 9.878 0.002 . 1 . . . . . 1 TRP HE1 . 50415 1
7 . 1 . 1 1 1 TRP HE3 H 1 7.389 0.006 . 1 . . . . . 1 TRP HE3 . 50415 1
8 . 1 . 1 1 1 TRP HZ2 H 1 7.213 0.004 . 1 . . . . . 1 TRP HZ2 . 50415 1
9 . 1 . 1 1 1 TRP HZ3 H 1 6.819 0.004 . 1 . . . . . 1 TRP HZ3 . 50415 1
10 . 1 . 1 1 1 TRP HH2 H 1 6.928 0.006 . 1 . . . . . 1 TRP HH2 . 50415 1
11 . 1 . 1 2 2 THR H H 1 7.833 0.003 . 1 . . . . . 2 THR H . 50415 1
12 . 1 . 1 2 2 THR HA H 1 4.158 0.001 . 1 . . . . . 2 THR HA . 50415 1
13 . 1 . 1 2 2 THR HB H 1 3.931 0.000 . 1 . . . . . 2 THR HB . 50415 1
14 . 1 . 1 2 2 THR HG21 H 1 0.905 0.002 . 1 . . . . . 2 THR MG . 50415 1
15 . 1 . 1 2 2 THR HG22 H 1 0.905 0.002 . 1 . . . . . 2 THR MG . 50415 1
16 . 1 . 1 2 2 THR HG23 H 1 0.905 0.002 . 1 . . . . . 2 THR MG . 50415 1
17 . 1 . 1 3 3 DAL H H 1 8.431 0.001 . 1 . . . . . 3 DAL H . 50415 1
18 . 1 . 1 3 3 DAL HA H 1 4.062 0.002 . 1 . . . . . 3 DAL HA . 50415 1
19 . 1 . 1 3 3 DAL HB1 H 1 1.148 0.002 . 1 . . . . . 3 DAL MB . 50415 1
20 . 1 . 1 3 3 DAL HB2 H 1 1.148 0.002 . 1 . . . . . 3 DAL MB . 50415 1
21 . 1 . 1 3 3 DAL HB3 H 1 1.148 0.002 . 1 . . . . . 3 DAL MB . 50415 1
22 . 1 . 1 4 4 ARG H H 1 8.457 0.002 . 1 . . . . . 4 ARG H . 50415 1
23 . 1 . 1 4 4 ARG HA H 1 3.935 0.001 . 1 . . . . . 4 ARG HA . 50415 1
24 . 1 . 1 4 4 ARG HB2 H 1 1.591 0.004 . 1 . . . . . 4 ARG HB2 . 50415 1
25 . 1 . 1 4 4 ARG HB3 H 1 1.533 0.002 . 1 . . . . . 4 ARG HB3 . 50415 1
26 . 1 . 1 4 4 ARG HG2 H 1 1.359 0.004 . 1 . . . . . 4 ARG HG2 . 50415 1
27 . 1 . 1 4 4 ARG HG3 H 1 1.359 0.004 . 1 . . . . . 4 ARG HG3 . 50415 1
28 . 1 . 1 4 4 ARG HD2 H 1 2.918 0.000 . 1 . . . . . 4 ARG HD2 . 50415 1
29 . 1 . 1 4 4 ARG HD3 H 1 2.918 0.000 . 1 . . . . . 4 ARG HD3 . 50415 1
30 . 1 . 1 5 5 ARG H H 1 8.042 0.003 . 1 . . . . . 5 ARG H . 50415 1
31 . 1 . 1 5 5 ARG HA H 1 3.719 0.004 . 1 . . . . . 5 ARG HA . 50415 1
32 . 1 . 1 5 5 ARG HB2 H 1 1.305 0.005 . 1 . . . . . 5 ARG HB2 . 50415 1
33 . 1 . 1 5 5 ARG HB3 H 1 1.435 0.003 . 1 . . . . . 5 ARG HB3 . 50415 1
34 . 1 . 1 5 5 ARG HG2 H 1 1.111 0.006 . 2 . . . . . 5 ARG HG2 . 50415 1
35 . 1 . 1 5 5 ARG HG3 H 1 1.010 0.008 . 2 . . . . . 5 ARG HG3 . 50415 1
36 . 1 . 1 5 5 ARG HD2 H 1 2.626 0.003 . 1 . . . . . 5 ARG HD2 . 50415 1
37 . 1 . 1 5 5 ARG HD3 H 1 2.626 0.003 . 1 . . . . . 5 ARG HD3 . 50415 1
38 . 1 . 1 6 6 ARG H H 1 7.268 0.002 . 1 . . . . . 6 ARG H . 50415 1
39 . 1 . 1 6 6 ARG HA H 1 3.635 0.004 . 1 . . . . . 6 ARG HA . 50415 1
40 . 1 . 1 6 6 ARG HB2 H 1 1.013 0.008 . 1 . . . . . 6 ARG HB2 . 50415 1
41 . 1 . 1 6 6 ARG HB3 H 1 1.099 0.005 . 1 . . . . . 6 ARG HB3 . 50415 1
42 . 1 . 1 6 6 ARG HG2 H 1 2.288 0.006 . 2 . . . . . 6 ARG HG2 . 50415 1
43 . 1 . 1 6 6 ARG HG3 H 1 2.000 0.007 . 2 . . . . . 6 ARG HG3 . 50415 1
44 . 1 . 1 6 6 ARG HD2 H 1 0.519 0.008 . 2 . . . . . 6 ARG HD2 . 50415 1
45 . 1 . 1 6 6 ARG HD3 H 1 0.323 0.008 . 2 . . . . . 6 ARG HD3 . 50415 1
46 . 1 . 1 7 7 4J2 H H 1 8.258 0.002 . 1 . . . . . 7 4J2 H . 50415 1
47 . 1 . 1 7 7 4J2 HA H 1 3.634 0.002 . 1 . . . . . 7 4J2 HA . 50415 1
48 . 1 . 1 7 7 4J2 HB2 H 1 3.164 0.005 . 1 . . . . . 7 4J2 HB2 . 50415 1
49 . 1 . 1 7 7 4J2 HB3 H 1 2.725 0.001 . 1 . . . . . 7 4J2 HB3 . 50415 1
50 . 1 . 1 7 7 4J2 HD1 H 1 7.109 0.002 . 1 . . . . . 7 4J2 HD1 . 50415 1
51 . 1 . 1 7 7 4J2 HD2 H 1 7.407 0.002 . 1 . . . . . 7 4J2 HD2 . 50415 1
52 . 1 . 1 7 7 4J2 HE1 H 1 7.627 0.000 . 1 . . . . . 7 4J2 HE1 . 50415 1
53 . 1 . 1 8 8 ARG H H 1 7.846 0.002 . 1 . . . . . 8 ARG H . 50415 1
54 . 1 . 1 8 8 ARG HA H 1 3.982 0.003 . 1 . . . . . 8 ARG HA . 50415 1
55 . 1 . 1 8 8 ARG HB2 H 1 1.313 0.004 . 1 . . . . . 8 ARG HB2 . 50415 1
56 . 1 . 1 8 8 ARG HB3 H 1 1.258 0.004 . 1 . . . . . 8 ARG HB3 . 50415 1
57 . 1 . 1 8 8 ARG HG2 H 1 0.887 0.005 . 1 . . . . . 8 ARG HG2 . 50415 1
58 . 1 . 1 8 8 ARG HG3 H 1 0.887 0.005 . 1 . . . . . 8 ARG HG3 . 50415 1
59 . 1 . 1 8 8 ARG HD2 H 1 2.548 0.009 . 1 . . . . . 8 ARG HD2 . 50415 1
60 . 1 . 1 8 8 ARG HD3 H 1 2.548 0.009 . 1 . . . . . 8 ARG HD3 . 50415 1
61 . 1 . 1 9 9 PFF H H 1 8.280 0.000 . 1 . . . . . 9 PFF H . 50415 1
62 . 1 . 1 9 9 PFF HA H 1 4.059 0.001 . 1 . . . . . 9 PFF HA . 50415 1
63 . 1 . 1 9 9 PFF HB2 H 1 2.844 0.004 . 1 . . . . . 9 PFF HB2 . 50415 1
64 . 1 . 1 9 9 PFF HB3 H 1 2.773 0.003 . 1 . . . . . 9 PFF HB3 . 50415 1
65 . 1 . 1 9 9 PFF HD1 H 1 6.963 0.001 . 1 . . . . . 9 PFF HD1 . 50415 1
66 . 1 . 1 9 9 PFF HD2 H 1 6.963 0.001 . 1 . . . . . 9 PFF HD2 . 50415 1
67 . 1 . 1 9 9 PFF HE1 H 1 6.848 0.009 . 1 . . . . . 9 PFF HE1 . 50415 1
68 . 1 . 1 9 9 PFF HE2 H 1 6.848 0.009 . 1 . . . . . 9 PFF HE2 . 50415 1
69 . 1 . 1 10 10 DNE H H 1 7.577 0.006 . 1 . . . . . 10 DNE H . 50415 1
70 . 1 . 1 10 10 DNE HA H 1 3.758 0.003 . 1 . . . . . 10 DNE HA . 50415 1
71 . 1 . 1 10 10 DNE HB2 H 1 1.362 0.001 . 1 . . . . . 10 DNE HB2 . 50415 1
72 . 1 . 1 10 10 DNE HB3 H 1 1.119 0.002 . 1 . . . . . 10 DNE HB3 . 50415 1
73 . 1 . 1 10 10 DNE HG2 H 1 0.587 0.005 . 2 . . . . . 10 DNE HG2 . 50415 1
74 . 1 . 1 10 10 DNE HG3 H 1 0.513 0.002 . 2 . . . . . 10 DNE HG3 . 50415 1
75 . 1 . 1 10 10 DNE HE1 H 1 0.526 0.000 . 1 . . . . . 10 DNE HE1 . 50415 1
76 . 1 . 1 10 10 DNE HE2 H 1 0.526 0.000 . 1 . . . . . 10 DNE HE2 . 50415 1
77 . 1 . 1 10 10 DNE HE3 H 1 0.526 0.000 . 1 . . . . . 10 DNE HE3 . 50415 1
78 . 1 . 1 11 11 GLN H H 1 7.890 0.003 . 1 . . . . . 11 GLN H . 50415 1
79 . 1 . 1 11 11 GLN HA H 1 4.103 0.002 . 1 . . . . . 11 GLN HA . 50415 1
80 . 1 . 1 11 11 GLN HB2 H 1 1.636 0.004 . 1 . . . . . 11 GLN HB2 . 50415 1
81 . 1 . 1 11 11 GLN HB3 H 1 1.569 0.005 . 1 . . . . . 11 GLN HB3 . 50415 1
82 . 1 . 1 11 11 GLN HG2 H 1 1.855 0.004 . 1 . . . . . 11 GLN HG2 . 50415 1
83 . 1 . 1 11 11 GLN HG3 H 1 1.855 0.004 . 1 . . . . . 11 GLN HG3 . 50415 1
84 . 1 . 1 11 11 GLN HE21 H 1 7.264 0.000 . 2 . . . . . 11 GLN HE21 . 50415 1
85 . 1 . 1 11 11 GLN HE22 H 1 6.669 0.001 . 2 . . . . . 11 GLN HE22 . 50415 1
stop_
save_