################################### # 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 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 stop_ save_