################################### # 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 50855 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name PpcEF6L_chemical_shifts_assigned _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' . . . 50855 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 . . 50855 1 2 $software_2 . . 50855 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 . 2 . 2 1 1 HEM HAB H 1 6.171 0.001 . . . . . . . 30 CYS HAB . 50855 1 2 . 2 . 2 1 1 HEM HAC H 1 6.351 0.000 . . . . . . . 30 CYS HAC . 50855 1 3 . 2 . 2 1 1 HEM HBB H 1 2.279 0.000 . . . . . . . 30 CYS HBB . 50855 1 4 . 2 . 2 1 1 HEM HBC H 1 2.037 0.001 . . . . . . . 30 CYS HBC . 50855 1 5 . 2 . 2 1 1 HEM HHA H 1 9.274 0.000 . . . . . . . 30 CYS HHA . 50855 1 6 . 2 . 2 1 1 HEM HHB H 1 9.426 0.001 . . . . . . . 30 CYS HHB . 50855 1 7 . 2 . 2 1 1 HEM HHC H 1 9.437 0.002 . . . . . . . 30 CYS HHC . 50855 1 8 . 2 . 2 1 1 HEM HHD H 1 9.236 0.003 . . . . . . . 30 CYS HHD . 50855 1 9 . 2 . 2 1 1 HEM HMA H 1 3.297 0.001 . . . . . . . 30 CYS HMA . 50855 1 10 . 2 . 2 1 1 HEM HMB H 1 3.610 0.001 . . . . . . . 30 CYS HMB . 50855 1 11 . 2 . 2 1 1 HEM HMC H 1 3.454 0.001 . . . . . . . 30 CYS HMC . 50855 1 12 . 2 . 2 1 1 HEM HMD H 1 3.066 0.002 . . . . . . . 30 CYS HMD . 50855 1 13 . 3 . 2 1 1 HEM HAB H 1 6.684 0.001 . . . . . . . 53 HIS HAB . 50855 1 14 . 3 . 2 1 1 HEM HAC H 1 6.441 0.001 . . . . . . . 53 HIS HAC . 50855 1 15 . 3 . 2 1 1 HEM HBB H 1 2.399 0.000 . . . . . . . 53 HIS HBB . 50855 1 16 . 3 . 2 1 1 HEM HBC H 1 3.032 0.003 . . . . . . . 53 HIS HBC . 50855 1 17 . 3 . 2 1 1 HEM HHA H 1 9.528 0.000 . . . . . . . 53 HIS HHA . 50855 1 18 . 3 . 2 1 1 HEM HHB H 1 10.194 0.002 . . . . . . . 53 HIS HHB . 50855 1 19 . 3 . 2 1 1 HEM HHC H 1 9.834 0.002 . . . . . . . 53 HIS HHC . 50855 1 20 . 3 . 2 1 1 HEM HHD H 1 9.727 0.002 . . . . . . . 53 HIS HHD . 50855 1 21 . 3 . 2 1 1 HEM HMA H 1 4.003 0.001 . . . . . . . 53 HIS HMA . 50855 1 22 . 3 . 2 1 1 HEM HMB H 1 4.280 0.002 . . . . . . . 53 HIS HMB . 50855 1 23 . 3 . 2 1 1 HEM HMC H 1 4.053 0.001 . . . . . . . 53 HIS HMC . 50855 1 24 . 3 . 2 1 1 HEM HMD H 1 3.165 0.000 . . . . . . . 53 HIS HMD . 50855 1 25 . 4 . 2 1 1 HEM HAB H 1 5.869 0.000 . . . . . . . 67 HIS HAB . 50855 1 26 . 4 . 2 1 1 HEM HAC H 1 6.211 0.000 . . . . . . . 67 HIS HAC . 50855 1 27 . 4 . 2 1 1 HEM HBB H 1 2.149 0.002 . . . . . . . 67 HIS HBB . 50855 1 28 . 4 . 2 1 1 HEM HBC H 1 1.340 0.001 . . . . . . . 67 HIS HBC . 50855 1 29 . 4 . 2 1 1 HEM HHA H 1 9.697 0.000 . . . . . . . 67 HIS HHA . 50855 1 30 . 4 . 2 1 1 HEM HHB H 1 9.561 0.003 . . . . . . . 67 HIS HHB . 50855 1 31 . 4 . 2 1 1 HEM HHC H 1 8.985 0.001 . . . . . . . 67 HIS HHC . 50855 1 32 . 4 . 2 1 1 HEM HHD H 1 9.306 0.002 . . . . . . . 67 HIS HHD . 50855 1 33 . 4 . 2 1 1 HEM HMA H 1 3.464 0.001 . . . . . . . 67 HIS HMA . 50855 1 34 . 4 . 2 1 1 HEM HMB H 1 3.712 0.001 . . . . . . . 67 HIS HMB . 50855 1 35 . 4 . 2 1 1 HEM HMC H 1 2.985 0.001 . . . . . . . 67 HIS HMC . 50855 1 36 . 4 . 2 1 1 HEM HMD H 1 3.880 0.002 . . . . . . . 67 HIS HMD . 50855 1 stop_ save_