################################### # 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 50639 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name cyclorasin-12A-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' . . . 50639 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 . . 50639 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 8.172 0.001 . 1 . . . . . 1 TRP H . 50639 1 2 . 1 . 1 1 1 TRP HA H 1 4.751 0.002 . 1 . . . . . 1 TRP HA . 50639 1 3 . 1 . 1 1 1 TRP HB2 H 1 2.881 0.002 . 1 . . . . . 1 TRP HB2 . 50639 1 4 . 1 . 1 1 1 TRP HB3 H 1 3.090 0.002 . 1 . . . . . 1 TRP HB3 . 50639 1 5 . 1 . 1 1 1 TRP HD1 H 1 7.187 0.001 . 1 . . . . . 1 TRP HD1 . 50639 1 6 . 1 . 1 1 1 TRP HE1 H 1 10.644 0.001 . 1 . . . . . 1 TRP HE1 . 50639 1 7 . 1 . 1 1 1 TRP HE3 H 1 7.440 0.001 . 1 . . . . . 1 TRP HE3 . 50639 1 8 . 1 . 1 1 1 TRP HZ2 H 1 7.184 0.004 . 1 . . . . . 1 TRP HZ2 . 50639 1 9 . 1 . 1 1 1 TRP HZ3 H 1 6.826 0.001 . 1 . . . . . 1 TRP HZ3 . 50639 1 10 . 1 . 1 1 1 TRP HH2 H 1 6.878 0.005 . 1 . . . . . 1 TRP HH2 . 50639 1 11 . 1 . 1 2 2 ARG H H 1 8.568 0.001 . 1 . . . . . 2 ARG H . 50639 1 12 . 1 . 1 2 2 ARG HA H 1 3.910 0.001 . 1 . . . . . 2 ARG HA . 50639 1 13 . 1 . 1 2 2 ARG HB2 H 1 1.651 0.002 . 1 . . . . . 2 ARG HB2 . 50639 1 14 . 1 . 1 2 2 ARG HB3 H 1 1.651 0.002 . 1 . . . . . 2 ARG HB3 . 50639 1 15 . 1 . 1 2 2 ARG HG2 H 1 1.470 0.004 . 2 . . . . . 2 ARG HG2 . 50639 1 16 . 1 . 1 2 2 ARG HG3 H 1 1.596 0.003 . 2 . . . . . 2 ARG HG3 . 50639 1 17 . 1 . 1 2 2 ARG HD2 H 1 3.125 0.004 . 2 . . . . . 2 ARG HD2 . 50639 1 18 . 1 . 1 2 2 ARG HD3 H 1 3.146 0.000 . 2 . . . . . 2 ARG HD3 . 50639 1 19 . 1 . 1 2 2 ARG HE H 1 7.572 0.000 . 1 . . . . . 2 ARG HE . 50639 1 20 . 1 . 1 3 3 DAL H H 1 8.672 0.001 . 1 . . . . . 3 ALA H . 50639 1 21 . 1 . 1 3 3 DAL HA H 1 4.240 0.001 . 1 . . . . . 3 ALA HA . 50639 1 22 . 1 . 1 3 3 DAL HB1 H 1 1.278 0.001 . 1 . . . . . 3 ALA MB . 50639 1 23 . 1 . 1 3 3 DAL HB2 H 1 1.278 0.001 . 1 . . . . . 3 ALA MB . 50639 1 24 . 1 . 1 3 3 DAL HB3 H 1 1.278 0.001 . 1 . . . . . 3 ALA MB . 50639 1 25 . 1 . 1 4 4 GLN H H 1 7.332 0.000 . 1 . . . . . 4 GLN H . 50639 1 26 . 1 . 1 4 4 GLN HA H 1 3.837 0.001 . 1 . . . . . 4 GLN HA . 50639 1 27 . 1 . 1 4 4 GLN HB2 H 1 1.624 0.002 . 1 . . . . . 4 GLN HB2 . 50639 1 28 . 1 . 1 4 4 GLN HB3 H 1 1.760 0.004 . 1 . . . . . 4 GLN HB3 . 50639 1 29 . 1 . 1 4 4 GLN HG2 H 1 1.845 0.006 . 2 . . . . . 4 GLN HG2 . 50639 1 30 . 1 . 1 4 4 GLN HG3 H 1 2.109 0.003 . 2 . . . . . 4 GLN HG3 . 50639 1 31 . 1 . 1 4 4 GLN HE21 H 1 7.298 0.001 . 2 . . . . . 4 GLN HE21 . 50639 1 32 . 1 . 1 4 4 GLN HE22 H 1 7.094 0.001 . 2 . . . . . 4 GLN HE22 . 50639 1 33 . 1 . 1 5 5 ARG H H 1 8.170 0.002 . 1 . . . . . 5 ARG H . 50639 1 34 . 1 . 1 5 5 ARG HA H 1 4.905 0.001 . 1 . . . . . 5 ARG HA . 50639 1 35 . 1 . 1 5 5 ARG HB2 H 1 1.553 0.002 . 1 . . . . . 5 ARG HB2 . 50639 1 36 . 1 . 1 5 5 ARG HB3 H 1 1.553 0.002 . 1 . . . . . 5 ARG HB3 . 50639 1 37 . 1 . 1 5 5 ARG HG2 H 1 3.123 0.001 . 2 . . . . . 5 ARG HG2 . 50639 1 38 . 1 . 1 5 5 ARG HG3 H 1 3.064 0.004 . 2 . . . . . 5 ARG HG3 . 50639 1 39 . 1 . 1 5 5 ARG HD2 H 1 1.458 0.004 . 1 . . . . . 5 ARG HD2 . 50639 1 40 . 1 . 1 5 5 ARG HD3 H 1 1.458 0.004 . 1 . . . . . 5 ARG HD3 . 50639 1 41 . 1 . 1 5 5 ARG HE H 1 7.538 0.000 . 1 . . . . . 5 ARG HE . 50639 1 42 . 1 . 1 6 6 ARG H H 1 8.265 0.001 . 1 . . . . . 6 ARG H . 50639 1 43 . 1 . 1 6 6 ARG HA H 1 4.468 0.001 . 1 . . . . . 6 ARG HA . 50639 1 44 . 1 . 1 6 6 ARG HB2 H 1 1.674 0.002 . 1 . . . . . 6 ARG HB2 . 50639 1 45 . 1 . 1 6 6 ARG HB3 H 1 1.674 0.002 . 1 . . . . . 6 ARG HB3 . 50639 1 46 . 1 . 1 6 6 ARG HG2 H 1 1.342 0.003 . 1 . . . . . 6 ARG HG2 . 50639 1 47 . 1 . 1 6 6 ARG HG3 H 1 1.342 0.003 . 1 . . . . . 6 ARG HG3 . 50639 1 48 . 1 . 1 6 6 ARG HD2 H 1 2.942 0.001 . 1 . . . . . 6 ARG HD2 . 50639 1 49 . 1 . 1 6 6 ARG HD3 H 1 2.942 0.001 . 1 . . . . . 6 ARG HD3 . 50639 1 50 . 1 . 1 6 6 ARG HE H 1 7.444 0.001 . 1 . . . . . 6 ARG HE . 50639 1 51 . 1 . 1 7 7 4J2 H H 1 9.232 0.001 . 1 . . . . . 7 4J2 H . 50639 1 52 . 1 . 1 7 7 4J2 HA H 1 4.538 0.004 . 1 . . . . . 7 4J2 HA . 50639 1 53 . 1 . 1 7 7 4J2 HB1 H 1 3.047 0.003 . 1 . . . . . 7 4J2 HB1 . 50639 1 54 . 1 . 1 7 7 4J2 HB2 H 1 3.110 0.001 . 1 . . . . . 7 4J2 HB2 . 50639 1 55 . 1 . 1 7 7 4J2 HD1 H 1 7.429 0.002 . 1 . . . . . 7 4J2 HD1 . 50639 1 56 . 1 . 1 7 7 4J2 HD2 H 1 7.747 0.001 . 1 . . . . . 7 4J2 HD2 . 50639 1 57 . 1 . 1 7 7 4J2 HE1 H 1 7.850 0.003 . 1 . . . . . 7 4J2 HE1 . 50639 1 58 . 1 . 1 7 7 4J2 HZ2 H 1 7.877 0.000 . 1 . . . . . 7 4J2 HZ2 . 50639 1 59 . 1 . 1 8 8 ARG H H 1 8.551 0.001 . 1 . . . . . 8 ARG H . 50639 1 60 . 1 . 1 8 8 ARG HA H 1 3.844 0.002 . 1 . . . . . 8 ARG HA . 50639 1 61 . 1 . 1 8 8 ARG HB2 H 1 0.933 0.003 . 1 . . . . . 8 ARG HB2 . 50639 1 62 . 1 . 1 8 8 ARG HB3 H 1 1.526 0.003 . 1 . . . . . 8 ARG HB3 . 50639 1 63 . 1 . 1 8 8 ARG HG2 H 1 0.648 0.004 . 2 . . . . . 8 ARG HG2 . 50639 1 64 . 1 . 1 8 8 ARG HG3 H 1 0.793 0.003 . 2 . . . . . 8 ARG HG3 . 50639 1 65 . 1 . 1 8 8 ARG HD2 H 1 2.594 0.001 . 1 . . . . . 8 ARG HD2 . 50639 1 66 . 1 . 1 8 8 ARG HD3 H 1 2.594 0.001 . 1 . . . . . 8 ARG HD3 . 50639 1 67 . 1 . 1 8 8 ARG HE H 1 7.270 0.006 . 1 . . . . . 8 ARG HE . 50639 1 68 . 1 . 1 9 9 PFF H H 1 7.779 0.001 . 1 . . . . . 9 PFF H . 50639 1 69 . 1 . 1 9 9 PFF HA H 1 4.720 0.008 . 1 . . . . . 9 PFF HA . 50639 1 70 . 1 . 1 9 9 PFF HB2 H 1 2.754 0.003 . 1 . . . . . 9 PFF HB2 . 50639 1 71 . 1 . 1 9 9 PFF HB3 H 1 2.973 0.004 . 1 . . . . . 9 PFF HB3 . 50639 1 72 . 1 . 1 9 9 PFF HD1 H 1 7.285 0.002 . 1 . . . . . 9 PFF HD1 . 50639 1 73 . 1 . 1 9 9 PFF HD2 H 1 7.285 0.002 . 1 . . . . . 9 PFF HD2 . 50639 1 74 . 1 . 1 9 9 PFF HE1 H 1 7.022 0.000 . 1 . . . . . 9 PFF HE1 . 50639 1 75 . 1 . 1 9 9 PFF HE2 H 1 7.022 0.000 . 1 . . . . . 9 PFF HE2 . 50639 1 76 . 1 . 1 10 10 ARG H H 1 8.619 0.001 . 1 . . . . . 10 ARG H . 50639 1 77 . 1 . 1 10 10 ARG HA H 1 4.903 0.001 . 1 . . . . . 10 ARG HA . 50639 1 78 . 1 . 1 10 10 ARG HB2 H 1 1.430 0.001 . 1 . . . . . 10 ARG HB2 . 50639 1 79 . 1 . 1 10 10 ARG HB3 H 1 1.550 0.001 . 1 . . . . . 10 ARG HB3 . 50639 1 80 . 1 . 1 10 10 ARG HG2 H 1 1.378 0.001 . 1 . . . . . 10 ARG HG2 . 50639 1 81 . 1 . 1 10 10 ARG HG3 H 1 1.378 0.001 . 1 . . . . . 10 ARG HG3 . 50639 1 82 . 1 . 1 10 10 ARG HD2 H 1 3.016 0.002 . 2 . . . . . 10 ARG HD2 . 50639 1 83 . 1 . 1 10 10 ARG HD3 H 1 3.054 0.002 . 2 . . . . . 10 ARG HD3 . 50639 1 84 . 1 . 1 10 10 ARG HE H 1 7.375 0.001 . 1 . . . . . 10 ARG HE . 50639 1 stop_ save_