################################### # 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 27296 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.025 _Assigned_chem_shift_list.Chem_shift_13C_err 0.025 _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-13C SOFAST-HMQC' . . . 27296 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 $CCPN_Analysis . . 27296 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 MET HE1 H 1 2.033 0.025 . 1 . . . . . 1 MET ME . 27296 1 2 . 1 1 1 1 MET HE2 H 1 2.033 0.025 . 1 . . . . . 1 MET ME . 27296 1 3 . 1 1 1 1 MET HE3 H 1 2.033 0.025 . 1 . . . . . 1 MET ME . 27296 1 4 . 1 1 1 1 MET CE C 13 17.063 0.025 . 1 . . . . . 1 MET CE . 27296 1 5 . 1 1 123 123 MET HE1 H 1 2.130 0.025 . 1 . . . . . 153 MET ME . 27296 1 6 . 1 1 123 123 MET HE2 H 1 2.130 0.025 . 1 . . . . . 153 MET ME . 27296 1 7 . 1 1 123 123 MET HE3 H 1 2.130 0.025 . 1 . . . . . 153 MET ME . 27296 1 8 . 1 1 123 123 MET CE C 13 16.257 0.025 . 1 . . . . . 153 MET CE . 27296 1 9 . 1 1 148 148 MET HE1 H 1 2.027 0.025 . 1 . . . . . 178 MET ME . 27296 1 10 . 1 1 148 148 MET HE2 H 1 2.027 0.025 . 1 . . . . . 178 MET ME . 27296 1 11 . 1 1 148 148 MET HE3 H 1 2.027 0.025 . 1 . . . . . 178 MET ME . 27296 1 12 . 1 1 148 148 MET CE C 13 17.606 0.025 . 1 . . . . . 178 MET CE . 27296 1 13 . 1 1 160 160 MET HE1 H 1 1.545 0.025 . 1 . . . . . 190 MET ME . 27296 1 14 . 1 1 160 160 MET HE2 H 1 1.545 0.025 . 1 . . . . . 190 MET ME . 27296 1 15 . 1 1 160 160 MET HE3 H 1 1.545 0.025 . 1 . . . . . 190 MET ME . 27296 1 16 . 1 1 160 160 MET CE C 13 16.567 0.025 . 1 . . . . . 190 MET CE . 27296 1 17 . 1 1 193 193 MET HE1 H 1 1.415 0.025 . 1 . . . . . 223 MET ME . 27296 1 18 . 1 1 193 193 MET HE2 H 1 1.415 0.025 . 1 . . . . . 223 MET ME . 27296 1 19 . 1 1 193 193 MET HE3 H 1 1.415 0.025 . 1 . . . . . 223 MET ME . 27296 1 20 . 1 1 193 193 MET CE C 13 16.971 0.025 . 1 . . . . . 223 MET CE . 27296 1 21 . 1 1 225 225 MET HE1 H 1 2.033 0.025 . 1 . . . . . 283 MET ME . 27296 1 22 . 1 1 225 225 MET HE2 H 1 2.033 0.025 . 1 . . . . . 283 MET ME . 27296 1 23 . 1 1 225 225 MET HE3 H 1 2.033 0.025 . 1 . . . . . 283 MET ME . 27296 1 24 . 1 1 225 225 MET CE C 13 17.338 0.025 . 1 . . . . . 283 MET CE . 27296 1 25 . 1 1 238 238 MET HE1 H 1 2.035 0.025 . 1 . . . . . 296 MET ME . 27296 1 26 . 1 1 238 238 MET HE2 H 1 2.035 0.025 . 1 . . . . . 296 MET ME . 27296 1 27 . 1 1 238 238 MET HE3 H 1 2.035 0.025 . 1 . . . . . 296 MET ME . 27296 1 28 . 1 1 238 238 MET CE C 13 16.796 0.025 . 1 . . . . . 296 MET CE . 27296 1 stop_ save_ ################################### # 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_conformation_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_conformation_2 _Assigned_chem_shift_list.Entry_ID 27296 _Assigned_chem_shift_list.ID 2 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.025 _Assigned_chem_shift_list.Chem_shift_13C_err 0.025 _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-13C SOFAST-HMQC' . . . 27296 2 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 $CCPN_Analysis . . 27296 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 1 1 1 MET HE1 H 1 2.033 0.025 . 1 . . . . . 1 MET ME . 27296 2 2 . 2 1 1 1 MET HE2 H 1 2.033 0.025 . 1 . . . . . 1 MET ME . 27296 2 3 . 2 1 1 1 MET HE3 H 1 2.033 0.025 . 1 . . . . . 1 MET ME . 27296 2 4 . 2 1 1 1 MET CE C 13 17.063 0.025 . 1 . . . . . 1 MET CE . 27296 2 5 . 2 1 123 123 MET HE1 H 1 2.130 0.025 . 1 . . . . . 153 MET ME . 27296 2 6 . 2 1 123 123 MET HE2 H 1 2.130 0.025 . 1 . . . . . 153 MET ME . 27296 2 7 . 2 1 123 123 MET HE3 H 1 2.130 0.025 . 1 . . . . . 153 MET ME . 27296 2 8 . 2 1 123 123 MET CE C 13 16.257 0.025 . 1 . . . . . 153 MET CE . 27296 2 9 . 2 1 148 148 MET HE1 H 1 1.908 0.025 . 1 . . . . . 178 MET ME . 27296 2 10 . 2 1 148 148 MET HE2 H 1 1.908 0.025 . 1 . . . . . 178 MET ME . 27296 2 11 . 2 1 148 148 MET HE3 H 1 1.908 0.025 . 1 . . . . . 178 MET ME . 27296 2 12 . 2 1 148 148 MET CE C 13 17.575 0.025 . 1 . . . . . 178 MET CE . 27296 2 13 . 2 1 160 160 MET HE1 H 1 1.545 0.025 . 1 . . . . . 190 MET ME . 27296 2 14 . 2 1 160 160 MET HE2 H 1 1.545 0.025 . 1 . . . . . 190 MET ME . 27296 2 15 . 2 1 160 160 MET HE3 H 1 1.545 0.025 . 1 . . . . . 190 MET ME . 27296 2 16 . 2 1 160 160 MET CE C 13 16.567 0.025 . 1 . . . . . 190 MET CE . 27296 2 17 . 2 1 193 193 MET HE1 H 1 1.415 0.025 . 1 . . . . . 223 MET ME . 27296 2 18 . 2 1 193 193 MET HE2 H 1 1.415 0.025 . 1 . . . . . 223 MET ME . 27296 2 19 . 2 1 193 193 MET HE3 H 1 1.415 0.025 . 1 . . . . . 223 MET ME . 27296 2 20 . 2 1 193 193 MET CE C 13 16.971 0.025 . 1 . . . . . 223 MET CE . 27296 2 21 . 2 1 225 225 MET HE1 H 1 2.033 0.025 . 1 . . . . . 283 MET ME . 27296 2 22 . 2 1 225 225 MET HE2 H 1 2.033 0.025 . 1 . . . . . 283 MET ME . 27296 2 23 . 2 1 225 225 MET HE3 H 1 2.033 0.025 . 1 . . . . . 283 MET ME . 27296 2 24 . 2 1 225 225 MET CE C 13 17.338 0.025 . 1 . . . . . 283 MET CE . 27296 2 25 . 2 1 238 238 MET HE1 H 1 2.035 0.025 . 1 . . . . . 296 MET ME . 27296 2 26 . 2 1 238 238 MET HE2 H 1 2.035 0.025 . 1 . . . . . 296 MET ME . 27296 2 27 . 2 1 238 238 MET HE3 H 1 2.035 0.025 . 1 . . . . . 296 MET ME . 27296 2 28 . 2 1 238 238 MET CE C 13 16.796 0.025 . 1 . . . . . 296 MET CE . 27296 2 stop_ save_