################################### # 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 50645 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name cyclorasin-9A44d-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' . . . 50645 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 . . 50645 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 8.560 0.003 . 1 . . . . . 1 TRP H . 50645 1 2 . 1 . 1 1 1 TRP HA H 1 4.2785 0.001 . 1 . . . . . 1 TRP HA . 50645 1 3 . 1 . 1 1 1 TRP HB2 H 1 3.1525 0.003 . 1 . . . . . 1 TRP HB2 . 50645 1 4 . 1 . 1 1 1 TRP HB3 H 1 3.1525 0.003 . 1 . . . . . 1 TRP HB3 . 50645 1 5 . 1 . 1 1 1 TRP HD1 H 1 7.1755 0.001 . 1 . . . . . 1 TRP HD1 . 50645 1 6 . 1 . 1 1 1 TRP HE1 H 1 10.8135 0 . 1 . . . . . 1 TRP HE1 . 50645 1 7 . 1 . 1 1 1 TRP HE3 H 1 7.5415 0.002 . 1 . . . . . 1 TRP HE3 . 50645 1 8 . 1 . 1 1 1 TRP HZ2 H 1 7.3265 0 . 1 . . . . . 1 TRP HZ2 . 50645 1 9 . 1 . 1 2 2 TBG H H 1 7.1665 0.002 . 1 . . . . . 2 TBG H . 50645 1 10 . 1 . 1 2 2 TBG HA H 1 4.2135 0.001 . 1 . . . . . 2 TBG HA . 50645 1 11 . 1 . 1 2 2 TBG HG11 H 1 0.8265 0.001 . 1 . . . . . 2 TBG HG11 . 50645 1 12 . 1 . 1 2 2 TBG HG12 H 1 0.8265 0.001 . 1 . . . . . 2 TBG HG12 . 50645 1 13 . 1 . 1 2 2 TBG HG13 H 1 0.8265 0.001 . 1 . . . . . 2 TBG HG13 . 50645 1 14 . 1 . 1 2 2 TBG HG21 H 1 0.8265 0.001 . 1 . . . . . 2 TBG HG21 . 50645 1 15 . 1 . 1 2 2 TBG HG22 H 1 0.8265 0.001 . 1 . . . . . 2 TBG HG22 . 50645 1 16 . 1 . 1 2 2 TBG HG23 H 1 0.8265 0.001 . 1 . . . . . 2 TBG HG23 . 50645 1 17 . 1 . 1 2 2 TBG HG31 H 1 0.8265 0.001 . 1 . . . . . 2 TBG HG31 . 50645 1 18 . 1 . 1 2 2 TBG HG32 H 1 0.8265 0.001 . 1 . . . . . 2 TBG HG32 . 50645 1 19 . 1 . 1 2 2 TBG HG33 H 1 0.8265 0.001 . 1 . . . . . 2 TBG HG33 . 50645 1 20 . 1 . 1 3 3 DAL H H 1 8.4035 0.001 . 1 . . . . . 3 DAL H . 50645 1 21 . 1 . 1 3 3 DAL HA H 1 4.6155 0.002 . 1 . . . . . 3 DAL HA . 50645 1 22 . 1 . 1 3 3 DAL HB1 H 1 1.1225 0.001 . 1 . . . . . 3 DAL MB . 50645 1 23 . 1 . 1 3 3 DAL HB2 H 1 1.1225 0.001 . 1 . . . . . 3 DAL MB . 50645 1 24 . 1 . 1 3 3 DAL HB3 H 1 1.1225 0.001 . 1 . . . . . 3 DAL MB . 50645 1 25 . 1 . 1 4 4 ARG H H 1 8.8315 0.001 . 1 . . . . . 4 ARG H . 50645 1 26 . 1 . 1 4 4 ARG HA H 1 4.4425 0.004 . 1 . . . . . 4 ARG HA . 50645 1 27 . 1 . 1 4 4 ARG HB2 H 1 1.4625 0.002 . 4 . . . . . 4 ARG HB2 . 50645 1 28 . 1 . 1 4 4 ARG HB3 H 1 1.5655 0.003 . 2 . . . . . 4 ARG HB3 . 50645 1 29 . 1 . 1 4 4 ARG HG2 H 1 1.3875 0.002 . 2 . . . . . 4 ARG HG2 . 50645 1 30 . 1 . 1 4 4 ARG HG3 H 1 1.4625 0.002 . 4 . . . . . 4 ARG HG3 . 50645 1 31 . 1 . 1 4 4 ARG HD2 H 1 3.0255 0.001 . 1 . . . . . 4 ARG HD2 . 50645 1 32 . 1 . 1 4 4 ARG HD3 H 1 3.0255 0.001 . 1 . . . . . 4 ARG HD3 . 50645 1 33 . 1 . 1 4 4 ARG HE H 1 7.5115 0 . 1 . . . . . 4 ARG HE . 50645 1 34 . 1 . 1 5 5 ARG H H 1 8.2405 0.002 . 1 . . . . . 5 ARG H . 50645 1 35 . 1 . 1 5 5 ARG HA H 1 4.6105 0.002 . 1 . . . . . 5 ARG HA . 50645 1 36 . 1 . 1 5 5 ARG HB2 H 1 1.5735 0.002 . 1 . . . . . 5 ARG HB2 . 50645 1 37 . 1 . 1 5 5 ARG HB3 H 1 1.5735 0.002 . 1 . . . . . 5 ARG HB3 . 50645 1 38 . 1 . 1 5 5 ARG HG2 H 1 1.3495 0.003 . 1 . . . . . 5 ARG HG2 . 50645 1 39 . 1 . 1 5 5 ARG HG3 H 1 1.3495 0.003 . 1 . . . . . 5 ARG HG3 . 50645 1 40 . 1 . 1 5 5 ARG HD2 H 1 2.9385 0.004 . 2 . . . . . 5 ARG HD2 . 50645 1 41 . 1 . 1 5 5 ARG HD3 H 1 2.8765 0.003 . 2 . . . . . 5 ARG HD3 . 50645 1 42 . 1 . 1 5 5 ARG HE H 1 7.3055 0.002 . 1 . . . . . 5 ARG HE . 50645 1 43 . 1 . 1 6 6 ARG H H 1 8.1955 0.002 . 1 . . . . . 6 ARG H . 50645 1 44 . 1 . 1 6 6 ARG HA H 1 4.4505 0.002 . 1 . . . . . 6 ARG HA . 50645 1 45 . 1 . 1 6 6 ARG HB2 H 1 1.3335 0 . 1 . . . . . 6 ARG HB2 . 50645 1 46 . 1 . 1 6 6 ARG HB3 H 1 1.4515 0.002 . 1 . . . . . 6 ARG HB3 . 50645 1 47 . 1 . 1 6 6 ARG HG2 H 1 1.2545 0.002 . 2 . . . . . 6 ARG HG2 . 50645 1 48 . 1 . 1 6 6 ARG HG3 H 1 1.3235 0.006 . 2 . . . . . 6 ARG HG3 . 50645 1 49 . 1 . 1 6 6 ARG HD2 H 1 2.9445 0.001 . 1 . . . . . 6 ARG HD2 . 50645 1 50 . 1 . 1 6 6 ARG HD3 H 1 2.9445 0.001 . 1 . . . . . 6 ARG HD3 . 50645 1 51 . 1 . 1 6 6 ARG HE H 1 7.4725 0.001 . 1 . . . . . 6 ARG HE . 50645 1 52 . 1 . 1 7 7 4JP H H 1 9.0075 0.003 . 1 . . . . . 7 4JP H . 50645 1 53 . 1 . 1 7 7 4JP HA H 1 4.5315 0.002 . 1 . . . . . 7 4JP HA . 50645 1 54 . 1 . 1 7 7 4JP HB2 H 1 3.0925 0.002 . 1 . . . . . 7 4JP HB2 . 50645 1 55 . 1 . 1 7 7 4JP HB3 H 1 3.0925 0.002 . 1 . . . . . 7 4JP HB3 . 50645 1 56 . 1 . 1 7 7 4JP HD1 H 1 7.4085 0.002 . 1 . . . . . 7 4JP HD1 . 50645 1 57 . 1 . 1 7 7 4JP HD2 H 1 7.7025 0.001 . 1 . . . . . 7 4JP HD2 . 50645 1 58 . 1 . 1 7 7 4JP HE1 H 1 7.8365 0.003 . 1 . . . . . 7 4JP HE1 . 50645 1 59 . 1 . 1 7 7 4JP HZ2 H 1 7.8755 0 . 1 . . . . . 7 4JP HZ2 . 50645 1 60 . 1 . 1 8 8 ARG H H 1 8.5815 0.001 . 1 . . . . . 8 ARG H . 50645 1 61 . 1 . 1 8 8 ARG HA H 1 4.1215 0.003 . 1 . . . . . 8 ARG HA . 50645 1 62 . 1 . 1 8 8 ARG HB2 H 1 1.1965 0.003 . 1 . . . . . 8 ARG HB2 . 50645 1 63 . 1 . 1 8 8 ARG HB3 H 1 1.7195 0.003 . 1 . . . . . 8 ARG HB3 . 50645 1 64 . 1 . 1 8 8 ARG HG2 H 1 0.8035 0.002 . 2 . . . . . 8 ARG HG2 . 50645 1 65 . 1 . 1 8 8 ARG HG3 H 1 0.8955 0.001 . 2 . . . . . 8 ARG HG3 . 50645 1 66 . 1 . 1 8 8 ARG HD2 H 1 2.6525 0.002 . 1 . . . . . 8 ARG HD2 . 50645 1 67 . 1 . 1 8 8 ARG HD3 H 1 2.6525 0.002 . 1 . . . . . 8 ARG HD3 . 50645 1 68 . 1 . 1 8 8 ARG HE H 1 7.2735 0 . 1 . . . . . 8 ARG HE . 50645 1 69 . 1 . 1 9 9 DCB H H 1 7.9555 0.002 . 1 . . . . . 9 Dcb H . 50645 1 70 . 1 . 1 9 9 DCB HA H 1 4.7095 0.002 . 1 . . . . . 9 Dcb HA . 50645 1 71 . 1 . 1 9 9 DCB HB2 H 1 3.4425 0.001 . 1 . . . . . 9 Dcb HB2 . 50645 1 72 . 1 . 1 9 9 DCB HB3 H 1 3.8025 0.001 . 1 . . . . . 9 Dcb HB3 . 50645 1 73 . 1 . 1 9 9 DCB HG H 1 8.2755 0.005 . 1 . . . . . 9 Dcb HG . 50645 1 74 . 1 . 1 9 9 DCB HZ1 H 1 7.7495 0 . 1 . . . . . 9 Dcb HZ1 . 50645 1 75 . 1 . 1 9 9 DCB HZ2 H 1 7.8795 0.001 . 1 . . . . . 9 Dcb HZ2 . 50645 1 76 . 1 . 1 10 10 DNE H H 1 8.4665 0 . 1 . . . . . 10 DNE H . 50645 1 77 . 1 . 1 10 10 DNE HA H 1 4.5335 0.001 . 1 . . . . . 10 DNE HA . 50645 1 78 . 1 . 1 10 10 DNE HB2 H 1 1.3305 0.003 . 1 . . . . . 10 DNE HB2 . 50645 1 79 . 1 . 1 10 10 DNE HB3 H 1 1.4325 0.007 . 1 . . . . . 10 DNE HB3 . 50645 1 80 . 1 . 1 10 10 DNE HG2 H 1 0.9915 0.007 . 2 . . . . . 10 DNE HG2 . 50645 1 81 . 1 . 1 10 10 DNE HG3 H 1 0.9915 0.007 . 2 . . . . . 10 DNE HG3 . 50645 1 82 . 1 . 1 10 10 DNE HD2 H 1 0.9605 0.004 . 2 . . . . . 10 DNE HD2 . 50645 1 83 . 1 . 1 10 10 DNE HD3 H 1 0.9605 0.004 . 2 . . . . . 10 DNE HD3 . 50645 1 84 . 1 . 1 10 10 DNE HE1 H 1 0.5785 0.003 . 1 . . . . . 10 DNE HE1 . 50645 1 85 . 1 . 1 10 10 DNE HE2 H 1 0.5785 0.003 . 1 . . . . . 10 DNE HE2 . 50645 1 86 . 1 . 1 10 10 DNE HE3 H 1 0.5785 0.003 . 1 . . . . . 10 DNE HE3 . 50645 1 87 . 1 . 1 11 11 GLN H H 1 8.2235 0.003 . 1 . . . . . 11 GLN H . 50645 1 88 . 1 . 1 11 11 GLN HA H 1 4.2225 0.001 . 1 . . . . . 11 GLN HA . 50645 1 89 . 1 . 1 11 11 GLN HB2 H 1 1.7085 0.003 . 1 . . . . . 11 GLN HB2 . 50645 1 90 . 1 . 1 11 11 GLN HB3 H 1 1.9545 0.002 . 1 . . . . . 11 GLN HB3 . 50645 1 91 . 1 . 1 11 11 GLN HG2 H 1 2.1205 0.005 . 2 . . . . . 11 GLN HG2 . 50645 1 92 . 1 . 1 11 11 GLN HG3 H 1 2.1615 0.005 . 2 . . . . . 11 GLN HG3 . 50645 1 93 . 1 . 1 11 11 GLN HE21 H 1 7.6205 0.002 . 2 . . . . . 11 GLN HE21 . 50645 1 94 . 1 . 1 11 11 GLN HE22 H 1 7.1375 0.002 . 2 . . . . . 11 GLN HE22 . 50645 1 stop_ save_