################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15773 _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 . _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-13C HSQC' . . . 15773 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.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 27 27 HIS HE1 H 1 8.512 0.013 . 1 . . . . 27 H HE1 . 15773 1 2 . 1 1 27 27 HIS CE1 C 13 136.719 0.3 . 1 . . . . 27 H CE1 . 15773 1 3 . 1 1 27 27 HIS HD2 H 1 7.322 0.001 . 1 . . . . 27 H HD2 . 15773 1 4 . 1 1 27 27 HIS ND1 N 15 184.105 0.061 . 1 . . . . 27 H ND1 . 15773 1 5 . 1 1 27 27 HIS NE2 N 15 174.250 0.057 . 1 . . . . 27 H NE2 . 15773 1 6 . 1 1 30 30 HIS HE1 H 1 7.887 0.022 . 1 . . . . 30 H HE1 . 15773 1 7 . 1 1 30 30 HIS CE1 C 13 137.554 0.3 . 1 . . . . 30 H CE1 . 15773 1 8 . 1 1 30 30 HIS HD2 H 1 7.043 0.03 . 1 . . . . 30 H HD2 . 15773 1 9 . 1 1 30 30 HIS ND1 N 15 186.007 0.3 . 1 . . . . 30 H ND1 . 15773 1 10 . 1 1 30 30 HIS NE2 N 15 201.282 0.019 . 1 . . . . 30 H NE2 . 15773 1 11 . 1 1 46 46 HIS HE1 H 1 8.482 0.005 . 1 . . . . 46 H HE1 . 15773 1 12 . 1 1 46 46 HIS CE1 C 13 136.573 0.3 . 1 . . . . 46 H CE1 . 15773 1 13 . 1 1 46 46 HIS HD2 H 1 7.170 0.004 . 1 . . . . 46 H HD2 . 15773 1 14 . 1 1 46 46 HIS ND1 N 15 179.128 0.062 . 1 . . . . 46 H ND1 . 15773 1 15 . 1 1 46 46 HIS NE2 N 15 174.156 0.037 . 1 . . . . 46 H NE2 . 15773 1 16 . 1 1 59 59 HIS HE1 H 1 8.707 0.004 . 1 . . . . 59 H HE1 . 15773 1 17 . 1 1 59 59 HIS CE1 C 13 137.761 0.3 . 1 . . . . 59 H CE1 . 15773 1 18 . 1 1 59 59 HIS ND1 N 15 185.69 0.3 . 1 . . . . 59 H ND1 . 15773 1 19 . 1 1 59 59 HIS NE2 N 15 178.265 0.3 . 1 . . . . 59 H NE2 . 15773 1 20 . 1 1 138 138 HIS HE1 H 1 8.442 0.027 . 1 . . . . 138 H HE1 . 15773 1 21 . 1 1 138 138 HIS CE1 C 13 137.074 0.3 . 1 . . . . 138 H CE1 . 15773 1 22 . 1 1 138 138 HIS NE2 N 15 181.439 0.3 . 1 . . . . 138 H NE2 . 15773 1 23 . 1 1 173 173 HIS HE1 H 1 7.912 0.028 . 1 . . . . 173 H HE1 . 15773 1 24 . 1 1 173 173 HIS CE1 C 13 138.149 0.3 . 1 . . . . 173 H CE1 . 15773 1 25 . 1 1 173 173 HIS HD2 H 1 6.727 0.03 . 1 . . . . 173 H HD2 . 15773 1 26 . 1 1 173 173 HIS NE2 N 15 181.692 0.039 . 1 . . . . 173 H NE2 . 15773 1 27 . 1 1 180 180 HIS HE1 H 1 8.23 0.018 . 1 . . . . 180 H HE1 . 15773 1 28 . 1 1 180 180 HIS CE1 C 13 137.425 0.3 . 1 . . . . 180 H CE1 . 15773 1 29 . 1 1 180 180 HIS HD2 H 1 6.986 0.03 . 1 . . . . 180 H HD2 . 15773 1 30 . 1 1 180 180 HIS ND1 N 15 199.02 0.3 . 1 . . . . 180 H ND1 . 15773 1 31 . 1 1 180 180 HIS NE2 N 15 176.471 0.064 . 1 . . . . 180 H NE2 . 15773 1 32 . 1 1 195 195 HIS HE1 H 1 8.458 0.022 . 1 . . . . 195 H HE1 . 15773 1 33 . 1 1 195 195 HIS NE2 N 15 181.318 0.3 . 1 . . . . 195 H NE2 . 15773 1 34 . 1 1 195 195 HIS CE1 C 13 136.886 0.3 . 1 . . . . 195 H CE1 . 15773 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_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 15773 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 . _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 2 '2D 1H-13C HSQC' . . . 15773 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.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 27 27 HIS HE1 H 1 8.363 0.011 . 1 . . . . 27 H HE1 . 15773 2 2 . 1 1 27 27 HIS CE1 C 13 137.193 0.3 . 1 . . . . 27 H CE1 . 15773 2 3 . 1 1 27 27 HIS HD2 H 1 7.271 0.002 . 1 . . . . 27 H HD2 . 15773 2 4 . 1 1 27 27 HIS ND1 N 15 190.63 0.3 . 1 . . . . 27 H ND1 . 15773 2 5 . 1 1 27 27 HIS NE2 N 15 177.411 0.038 . 1 . . . . 27 H NE2 . 15773 2 6 . 1 1 30 30 HIS HE1 H 1 7.679 0.013 . 1 . . . . 30 H HE1 . 15773 2 7 . 1 1 30 30 HIS CE1 C 13 137.947 0.3 . 1 . . . . 30 H CE1 . 15773 2 8 . 1 1 30 30 HIS HD2 H 1 6.944 0.003 . 1 . . . . 30 H HD2 . 15773 2 9 . 1 1 30 30 HIS ND1 N 15 188.126 0.003 . 1 . . . . 30 H ND1 . 15773 2 10 . 1 1 30 30 HIS NE2 N 15 208.248 0.012 . 1 . . . . 30 H NE2 . 15773 2 11 . 1 1 46 46 HIS HE1 H 1 8.357 0.013 . 1 . . . . 46 H HE1 . 15773 2 12 . 1 1 46 46 HIS CE1 C 13 136.972 0.3 . 1 . . . . 46 H CE1 . 15773 2 13 . 1 1 46 46 HIS HD2 H 1 7.133 0.3 . 1 . . . . 46 H HD2 . 15773 2 14 . 1 1 46 46 HIS ND1 N 15 185.835 0.015 . 1 . . . . 46 H ND1 . 15773 2 15 . 1 1 46 46 HIS NE2 N 15 176.525 0.028 . 1 . . . . 46 H NE2 . 15773 2 16 . 1 1 59 59 HIS HD2 H 1 7.435 0.03 . 1 . . . . 59 H HD2 . 15773 2 17 . 1 1 59 59 HIS HE1 H 1 8.487 0.02 . 1 . . . . 59 H HE1 . 15773 2 18 . 1 1 59 59 HIS ND1 N 15 196.948 0.3 . 1 . . . . 59 H ND1 . 15773 2 19 . 1 1 59 59 HIS NE2 N 15 182.387 0.059 . 1 . . . . 59 H NE2 . 15773 2 20 . 1 1 59 59 HIS CE1 C 13 138.416 0.3 . 1 . . . . 59 H CE1 . 15773 2 21 . 1 1 97 97 HIS HE1 H 1 8.253 0.03 . 1 . . . . 97 H HE1 . 15773 2 22 . 1 1 97 97 HIS CE1 C 13 137.664 0.3 . 1 . . . . 97 H CE1 . 15773 2 23 . 1 1 138 138 HIS HE1 H 1 8.101 0.021 . 1 . . . . 138 H HE1 . 15773 2 24 . 1 1 138 138 HIS NE2 N 15 186.576 0.3 . 1 . . . . 138 H NE2 . 15773 2 25 . 1 1 138 138 HIS CE1 C 13 138.052 0.3 . 1 . . . . 138 H CE1 . 15773 2 26 . 1 1 173 173 HIS HE1 H 1 7.711 0.011 . 1 . . . . 173 H HE1 . 15773 2 27 . 1 1 173 173 HIS HD2 H 1 6.705 0.03 . 1 . . . . 173 H HD2 . 15773 2 28 . 1 1 173 173 HIS ND1 N 15 223.154 0.3 . 1 . . . . 173 H ND1 . 15773 2 29 . 1 1 173 173 HIS NE2 N 15 184.38 0.001 . 1 . . . . 173 H NE2 . 15773 2 30 . 1 1 173 173 HIS CE1 C 13 138.566 0.3 . 1 . . . . 173 H CE1 . 15773 2 31 . 1 1 180 180 HIS HE1 H 1 7.987 0.015 . 1 . . . . 180 H HE1 . 15773 2 32 . 1 1 180 180 HIS CE1 C 13 137.825 0.3 . 1 . . . . 180 H CE1 . 15773 2 33 . 1 1 180 180 HIS HD2 H 1 6.858 0.001 . 1 . . . . 180 H HD2 . 15773 2 34 . 1 1 180 180 HIS ND1 N 15 208.671 0.009 . 1 . . . . 180 H ND1 . 15773 2 35 . 1 1 180 180 HIS NE2 N 15 179.763 0.012 . 1 . . . . 180 H NE2 . 15773 2 36 . 1 1 195 195 HIS HE1 H 1 8.061 0.02 . 1 . . . . 195 H HE1 . 15773 2 37 . 1 1 195 195 HIS NE2 N 15 190.021 0.3 . 1 . . . . 195 H NE2 . 15773 2 38 . 1 1 195 195 HIS CE1 C 13 137.983 0.3 . 1 . . . . 195 H CE1 . 15773 2 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_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 15773 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 . _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 3 '2D 1H-13C HSQC' . . . 15773 3 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.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 27 27 HIS HE1 H 1 8.013 0.026 . 1 . . . . 27 H HE1 . 15773 3 2 . 1 1 27 27 HIS CE1 C 13 138.016 0.3 . 1 . . . . 27 H CE1 . 15773 3 3 . 1 1 27 27 HIS HD2 H 1 7.127 0.03 . 1 . . . . 27 H HD2 . 15773 3 4 . 1 1 27 27 HIS ND1 N 15 206.998 0.3 . 1 . . . . 27 H ND1 . 15773 3 5 . 1 1 27 27 HIS NE2 N 15 188.917 0.01 . 1 . . . . 27 H NE2 . 15773 3 6 . 1 1 30 30 HIS HE1 H 1 7.484 0.008 . 1 . . . . 30 H HE1 . 15773 3 7 . 1 1 30 30 HIS HD2 H 1 6.872 0.002 . 1 . . . . 30 H HD2 . 15773 3 8 . 1 1 30 30 HIS ND1 N 15 187.997 0.069 . 1 . . . . 30 H ND1 . 15773 3 9 . 1 1 30 30 HIS NE2 N 15 221.177 0.009 . 1 . . . . 30 H NE2 . 15773 3 10 . 1 1 30 30 HIS CE1 C 13 138.222 0.3 . 1 . . . . 30 H CE1 . 15773 3 11 . 1 1 46 46 HIS HE1 H 1 7.91 0.027 . 1 . . . . 46 H HE1 . 15773 3 12 . 1 1 46 46 HIS CE1 C 13 138.012 0.3 . 1 . . . . 46 H CE1 . 15773 3 13 . 1 1 46 46 HIS HD2 H 1 6.964 0.03 . 1 . . . . 46 H HD2 . 15773 3 14 . 1 1 46 46 HIS ND1 N 15 210.223 0.3 . 1 . . . . 46 H ND1 . 15773 3 15 . 1 1 46 46 HIS NE2 N 15 185.471 0.007 . 1 . . . . 46 H NE2 . 15773 3 16 . 1 1 59 59 HIS HE1 H 1 8.052 0.03 . 1 . . . . 59 H HE1 . 15773 3 17 . 1 1 59 59 HIS CE1 C 13 139.067 0.3 . 1 . . . . 59 H CE1 . 15773 3 18 . 1 1 97 97 HIS HE1 H 1 7.886 0.03 . 1 . . . . 97 H HE1 . 15773 3 19 . 1 1 97 97 HIS CE1 C 13 138.620 0.3 . 1 . . . . 97 H CE1 . 15773 3 20 . 1 1 138 138 HIS HE1 H 1 7.769 0.019 . 1 . . . . 138 H HE1 . 15773 3 21 . 1 1 138 138 HIS NE2 N 15 194.929 0.3 . 1 . . . . 138 H NE2 . 15773 3 22 . 1 1 138 138 HIS CE1 C 13 138.826 0.3 . 1 . . . . 138 H CE1 . 15773 3 23 . 1 1 173 173 HIS HE1 H 1 7.609 0.03 . 1 . . . . 173 H HE1 . 15773 3 24 . 1 1 173 173 HIS CE1 C 13 138.683 0.3 . 1 . . . . 173 H CE1 . 15773 3 25 . 1 1 173 173 HIS ND1 N 15 227.764 0.3 . 1 . . . . 173 H ND1 . 15773 3 26 . 1 1 173 173 HIS NE2 N 15 185.879 0.3 . 1 . . . . 173 H NE2 . 15773 3 27 . 1 1 180 180 HIS HE1 H 1 7.698 0.014 . 1 . . . . 180 H HE1 . 15773 3 28 . 1 1 180 180 HIS HD2 H 1 6.707 0.03 . 1 . . . . 180 H HD2 . 15773 3 29 . 1 1 180 180 HIS ND1 N 15 221.06 0.044 . 1 . . . . 180 H ND1 . 15773 3 30 . 1 1 180 180 HIS NE2 N 15 186.117 0.008 . 1 . . . . 180 H NE2 . 15773 3 31 . 1 1 180 180 HIS CE1 C 13 138.193 0.3 . 1 . . . . 180 H CE1 . 15773 3 32 . 1 1 195 195 HIS HE1 H 1 7.726 0.014 . 1 . . . . 195 H HE1 . 15773 3 33 . 1 1 195 195 HIS NE2 N 15 199.851 0.3 . 1 . . . . 195 H NE2 . 15773 3 34 . 1 1 195 195 HIS CE1 C 13 138.799 0.3 . 1 . . . . 195 H CE1 . 15773 3 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_chem_shift_list_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_4 _Assigned_chem_shift_list.Entry_ID 15773 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 . _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 4 '2D 1H-13C HSQC' . . . 15773 4 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.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 27 27 HIS HE1 H 1 7.8 0.001 . 1 . . . . 27 H HE1 . 15773 4 2 . 1 1 27 27 HIS CE1 C 13 138.681 0.3 . 1 . . . . 27 H CE1 . 15773 4 3 . 1 1 27 27 HIS HD2 H 1 7.056 0.03 . 1 . . . . 27 H HD2 . 15773 4 4 . 1 1 27 27 HIS ND1 N 15 214.164 0.3 . 1 . . . . 27 H ND1 . 15773 4 5 . 1 1 27 27 HIS NE2 N 15 195.558 0.059 . 1 . . . . 27 H NE2 . 15773 4 6 . 1 1 30 30 HIS HE1 H 1 7.42 0.007 . 1 . . . . 30 H HE1 . 15773 4 7 . 1 1 30 30 HIS CE1 C 13 138.374 0.3 . 1 . . . . 30 H CE1 . 15773 4 8 . 1 1 30 30 HIS HD2 H 1 6.856 0.03 . 1 . . . . 30 H HD2 . 15773 4 9 . 1 1 30 30 HIS ND1 N 15 187.468 0.3 . 1 . . . . 30 H ND1 . 15773 4 10 . 1 1 30 30 HIS NE2 N 15 226.292 0.091 . 1 . . . . 30 H NE2 . 15773 4 11 . 1 1 46 46 HIS HE1 H 1 7.695 0.001 . 1 . . . . 46 H HE1 . 15773 4 12 . 1 1 46 46 HIS HD2 H 1 6.897 0.03 . 1 . . . . 46 H HD2 . 15773 4 13 . 1 1 46 46 HIS ND1 N 15 220.237 0.3 . 1 . . . . 46 H ND1 . 15773 4 14 . 1 1 46 46 HIS NE2 N 15 188.941 0.06 . 1 . . . . 46 H NE2 . 15773 4 15 . 1 1 46 46 HIS CE1 C 13 138.686 0.3 . 1 . . . . 46 H CE1 . 15773 4 16 . 1 1 59 59 HIS HE1 H 1 7.923 0.03 . 1 . . . . 59 H HE1 . 15773 4 17 . 1 1 59 59 HIS CE1 C 13 139.305 0.3 . 1 . . . . 59 H CE1 . 15773 4 18 . 1 1 138 138 HIS HE1 H 1 7.710 0.03 . 1 . . . . 138 H HE1 . 15773 4 19 . 1 1 138 138 HIS CE1 C 13 139.028 0.3 . 1 . . . . 138 H CE1 . 15773 4 20 . 1 1 173 173 HIS HE1 H 1 7.580 0.03 . 1 . . . . 173 H HE1 . 15773 4 21 . 1 1 173 173 HIS CE1 C 13 138.741 0.3 . 1 . . . . 173 H CE1 . 15773 4 22 . 1 1 180 180 HIS HE1 H 1 7.599 0.004 . 1 . . . . 180 H HE1 . 15773 4 23 . 1 1 180 180 HIS HD2 H 1 6.665 0.03 . 1 . . . . 180 H HD2 . 15773 4 24 . 1 1 180 180 HIS ND1 N 15 223.759 0.3 . 1 . . . . 180 H ND1 . 15773 4 25 . 1 1 180 180 HIS NE2 N 15 188.442 0.035 . 1 . . . . 180 H NE2 . 15773 4 26 . 1 1 180 180 HIS CE1 C 13 138.361 0.3 . 1 . . . . 180 H CE1 . 15773 4 27 . 1 1 195 195 HIS HE1 H 1 7.645 0.3 . 1 . . . . 195 H HE1 . 15773 4 28 . 1 1 195 195 HIS CE1 C 13 139.022 0.3 . 1 . . . . 195 H CE1 . 15773 4 stop_ save_