################################### # 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 50647 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name cyclorasin-9A12-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' . . . 50647 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 . . 50647 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 8.175 0.004 . 1 . . . . . 1 TRP H . 50647 1 2 . 1 . 1 1 1 TRP HA H 1 5.241 0.004 . 1 . . . . . 1 TRP HA . 50647 1 3 . 1 . 1 1 1 TRP HB2 H 1 3.131 0.008 . 1 . . . . . 1 TRP HB2 . 50647 1 4 . 1 . 1 1 1 TRP HB3 H 1 3.321 0.003 . 1 . . . . . 1 TRP HB3 . 50647 1 5 . 1 . 1 1 1 TRP HD1 H 1 6.978 0.001 . 1 . . . . . 1 TRP HD1 . 50647 1 6 . 1 . 1 1 1 TRP HE1 H 1 10.122 0 . 1 . . . . . 1 TRP HE1 . 50647 1 7 . 1 . 1 1 1 TRP HE3 H 1 7.489 0.002 . 1 . . . . . 1 TRP HE3 . 50647 1 8 . 1 . 1 1 1 TRP HZ2 H 1 7.488 0.002 . 1 . . . . . 1 TRP HZ2 . 50647 1 9 . 1 . 1 1 1 TRP HZ3 H 1 7.007 0.002 . 1 . . . . . 1 TRP HZ3 . 50647 1 10 . 1 . 1 1 1 TRP HH2 H 1 7.182 0 . 1 . . . . . 1 TRP HH2 . 50647 1 11 . 1 . 1 2 2 THR H H 1 8.652 0.002 . 1 . . . . . 2 THR H . 50647 1 12 . 1 . 1 2 2 THR HA H 1 4.488 0.002 . 1 . . . . . 2 THR HA . 50647 1 13 . 1 . 1 2 2 THR HB H 1 4.175 0.004 . 1 . . . . . 2 THR HB . 50647 1 14 . 1 . 1 2 2 THR HG21 H 1 1.210 0 . 1 . . . . . 2 THR MG . 50647 1 15 . 1 . 1 2 2 THR HG22 H 1 1.210 0 . 1 . . . . . 2 THR MG . 50647 1 16 . 1 . 1 2 2 THR HG23 H 1 1.210 0 . 1 . . . . . 2 THR MG . 50647 1 17 . 1 . 1 3 3 DAL H H 1 8.711 0 . 1 . . . . . 3 DAL H . 50647 1 18 . 1 . 1 3 3 DAL HA H 1 4.107 0.003 . 1 . . . . . 3 DAL HA . 50647 1 19 . 1 . 1 3 3 DAL MB M 1 1.435 0.002 . 1 . . . . . 3 DAL MB . 50647 1 20 . 1 . 1 4 4 DAR H H 1 8.179 0.002 . 1 . . . . . 4 DAR H . 50647 1 21 . 1 . 1 4 4 DAR HA H 1 4.308 0.002 . 1 . . . . . 4 DAR HA . 50647 1 22 . 1 . 1 4 4 DAR HB2 H 1 1.771 0.005 . 1 . . . . . 4 DAR HB2 . 50647 1 23 . 1 . 1 4 4 DAR HB3 H 1 1.732 0.003 . 1 . . . . . 4 DAR HB3 . 50647 1 24 . 1 . 1 4 4 DAR HG2 H 1 1.511 0.026 . 2 . . . . . 4 DAR HG2 . 50647 1 25 . 1 . 1 4 4 DAR HG3 H 1 1.587 0.003 . 2 . . . . . 4 DAR HG3 . 50647 1 26 . 1 . 1 4 4 DAR HD2 H 1 3.143 0.001 . 1 . . . . . 4 DAR HD2 . 50647 1 27 . 1 . 1 4 4 DAR HD3 H 1 3.143 0.001 . 1 . . . . . 4 DAR HD3 . 50647 1 28 . 1 . 1 5 5 ARG H H 1 8.222 0.004 . 1 . . . . . 5 ARG H . 50647 1 29 . 1 . 1 5 5 ARG HA H 1 4.104 0.001 . 1 . . . . . 5 ARG HA . 50647 1 30 . 1 . 1 5 5 ARG HB2 H 1 1.486 0.003 . 1 . . . . . 5 ARG HB2 . 50647 1 31 . 1 . 1 5 5 ARG HB3 H 1 1.393 0.004 . 1 . . . . . 5 ARG HB3 . 50647 1 32 . 1 . 1 5 5 ARG HG2 H 1 1.013 0.002 . 2 . . . . . 5 ARG HG2 . 50647 1 33 . 1 . 1 5 5 ARG HG3 H 1 1.245 0.004 . 2 . . . . . 5 ARG HG3 . 50647 1 34 . 1 . 1 5 5 ARG HD2 H 1 2.630 0.002 . 1 . . . . . 5 ARG HD2 . 50647 1 35 . 1 . 1 5 5 ARG HD3 H 1 2.630 0.002 . 1 . . . . . 5 ARG HD3 . 50647 1 36 . 1 . 1 6 6 ARG H H 1 8.062 0.003 . 1 . . . . . 6 ARG H . 50647 1 37 . 1 . 1 6 6 ARG HA H 1 4.320 0.001 . 1 . . . . . 6 ARG HA . 50647 1 38 . 1 . 1 6 6 ARG HB2 H 1 1.595 0.006 . 1 . . . . . 6 ARG HB2 . 50647 1 39 . 1 . 1 6 6 ARG HB3 H 1 1.545 0.003 . 1 . . . . . 6 ARG HB3 . 50647 1 40 . 1 . 1 6 6 ARG HG2 H 1 1.131 0.005 . 2 . . . . . 6 ARG HG2 . 50647 1 41 . 1 . 1 6 6 ARG HG3 H 1 1.263 0.006 . 2 . . . . . 6 ARG HG3 . 50647 1 42 . 1 . 1 6 6 ARG HD2 H 1 2.720 0.003 . 2 . . . . . 6 ARG HD2 . 50647 1 43 . 1 . 1 6 6 ARG HD3 H 1 2.806 0.004 . 2 . . . . . 6 ARG HD3 . 50647 1 44 . 1 . 1 7 7 4J2 H H 1 8.650 0.001 . 1 . . . . . 7 4J2 H . 50647 1 45 . 1 . 1 7 7 4J2 HA H 1 5.103 0.001 . 1 . . . . . 7 4J2 HA . 50647 1 46 . 1 . 1 7 7 4J2 HB1 H 1 3.266 0.004 . 1 . . . . . 7 4J2 HB1 . 50647 1 47 . 1 . 1 7 7 4J2 HB2 H 1 3.189 0.007 . 1 . . . . . 7 4J2 HB2 . 50647 1 48 . 1 . 1 7 7 4J2 HD1 H 1 7.513 0.001 . 1 . . . . . 7 4J2 HD1 . 50647 1 49 . 1 . 1 7 7 4J2 HD2 H 1 7.740 0.002 . 1 . . . . . 7 4J2 HD2 . 50647 1 50 . 1 . 1 7 7 4J2 HE1 H 1 7.894 0.003 . 1 . . . . . 7 4J2 HE1 . 50647 1 51 . 1 . 1 8 8 ARG H H 1 7.915 0.002 . 1 . . . . . 8 ARG H . 50647 1 52 . 1 . 1 8 8 ARG HA H 1 4.181 0.002 . 1 . . . . . 8 ARG HA . 50647 1 53 . 1 . 1 8 8 ARG HB2 H 1 1.293 0.004 . 1 . . . . . 8 ARG HB2 . 50647 1 54 . 1 . 1 8 8 ARG HB3 H 1 1.358 0.004 . 1 . . . . . 8 ARG HB3 . 50647 1 55 . 1 . 1 8 8 ARG HG2 H 1 0.541 0.012 . 2 . . . . . 8 ARG HG2 . 50647 1 56 . 1 . 1 8 8 ARG HG3 H 1 0.712 0.01 . 2 . . . . . 8 ARG HG3 . 50647 1 57 . 1 . 1 8 8 ARG HD2 H 1 2.318 0.002 . 2 . . . . . 8 ARG HD2 . 50647 1 58 . 1 . 1 8 8 ARG HD3 H 1 2.545 0.002 . 2 . . . . . 8 ARG HD3 . 50647 1 59 . 1 . 1 8 8 ARG HE H 1 6.502 0.000 . 1 . . . . . 8 ARG HE . 50647 1 60 . 1 . 1 9 9 PHE H H 1 8.313 0.001 . 1 . . . . . 9 PHE H . 50647 1 61 . 1 . 1 9 9 PHE HA H 1 3.798 0.002 . 1 . . . . . 9 PHE HA . 50647 1 62 . 1 . 1 9 9 PHE HB2 H 1 2.827 0.009 . 1 . . . . . 9 PHE HB2 . 50647 1 63 . 1 . 1 9 9 PHE HB3 H 1 3.067 0.003 . 1 . . . . . 9 PHE HB3 . 50647 1 64 . 1 . 1 9 9 PHE HD1 H 1 7.105 0.002 . 3 . . . . . 9 PHE HD1 . 50647 1 65 . 1 . 1 9 9 PHE HD2 H 1 7.105 0.002 . 3 . . . . . 9 PHE HD2 . 50647 1 66 . 1 . 1 9 9 PHE HE1 H 1 7.335 0.001 . 3 . . . . . 9 PHE HE1 . 50647 1 67 . 1 . 1 9 9 PHE HE2 H 1 7.335 0.001 . 3 . . . . . 9 PHE HE2 . 50647 1 68 . 1 . 1 10 10 DNE H H 1 8.182 0.003 . 1 . . . . . 10 DNE H . 50647 1 69 . 1 . 1 10 10 DNE HA H 1 3.901 0.002 . 1 . . . . . 10 DNE HA . 50647 1 70 . 1 . 1 10 10 DNE HB2 H 1 1.591 0.000 . 1 . . . . . 10 DNE HB2 . 50647 1 71 . 1 . 1 10 10 DNE HB3 H 1 1.115 0 . 1 . . . . . 10 DNE HB3 . 50647 1 72 . 1 . 1 10 10 DNE HD2 H 1 1.122 0 . 1 . . . . . 10 DNE HD2 . 50647 1 73 . 1 . 1 10 10 DNE HD3 H 1 1.122 0 . 1 . . . . . 10 DNE HD3 . 50647 1 74 . 1 . 1 10 10 DNE HE1 H 1 0.804 0.007 . 1 . . . . . 10 DNE HE1 . 50647 1 75 . 1 . 1 10 10 DNE HE2 H 1 0.804 0.007 . 1 . . . . . 10 DNE HE2 . 50647 1 76 . 1 . 1 10 10 DNE HE3 H 1 0.804 0.007 . 1 . . . . . 10 DNE HE3 . 50647 1 77 . 1 . 1 11 11 GLN H H 1 8.176 0.003 . 1 . . . . . 11 GLN H . 50647 1 78 . 1 . 1 11 11 GLN HA H 1 4.405 0.002 . 1 . . . . . 11 GLN HA . 50647 1 79 . 1 . 1 11 11 GLN HB2 H 1 1.564 0.012 . 1 . . . . . 11 GLN HB2 . 50647 1 80 . 1 . 1 11 11 GLN HB3 H 1 1.981 0.003 . 1 . . . . . 11 GLN HB3 . 50647 1 81 . 1 . 1 11 11 GLN HG2 H 1 2.090 0.004 . 2 . . . . . 11 GLN HG2 . 50647 1 82 . 1 . 1 11 11 GLN HG3 H 1 2.183 0.004 . 2 . . . . . 11 GLN HG3 . 50647 1 83 . 1 . 1 11 11 GLN HE21 H 1 7.602 0 . 2 . . . . . 11 GLN HE21 . 50647 1 84 . 1 . 1 11 11 GLN HE22 H 1 6.961 0 . 2 . . . . . 11 GLN HE22 . 50647 1 stop_ save_