################################### # 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 27600 _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 SQ/DQ (Inadequate type)' . . . 27600 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 2 2 SER CA C 13 56.7 0.5 . 1 . . . . . 2 SER CA . 27600 1 2 . 1 1 2 2 SER CB C 13 63.6 0.5 . 1 . . . . . 2 SER CB . 27600 1 3 . 1 1 3 3 SER CA C 13 55.8 0.5 . 1 . . . . . 3 SER CA . 27600 1 4 . 1 1 3 3 SER CB C 13 64.9 0.5 . 1 . . . . . 3 SER CB . 27600 1 5 . 1 1 4 4 PHE CA C 13 57.5 0.4 . 1 . . . . . 4 PHE CA . 27600 1 6 . 1 1 4 4 PHE CB C 13 37.8 0.7 . 1 . . . . . 4 PHE CB . 27600 1 7 . 1 1 5 5 LEU CA C 13 52.8 0.5 . 1 . . . . . 5 LEU CA . 27600 1 8 . 1 1 5 5 LEU CB C 13 40.5 0.5 . 1 . . . . . 5 LEU CB . 27600 1 9 . 1 1 6 6 SER CA C 13 54.6 0.5 . 1 . . . . . 6 SER CA . 27600 1 10 . 1 1 6 6 SER CB C 13 61.2 0.5 . 1 . . . . . 6 SER CB . 27600 1 11 . 1 1 7 7 PRO CA C 13 61.8 0.5 . 9 . . . . . 7 PRO CA . 27600 1 12 . 1 1 7 7 PRO CB C 13 30.3 0.5 . 9 . . . . . 7 PRO CB . 27600 1 13 . 1 1 8 8 GLU CA C 13 57.0 0.5 . 9 . . . . . 8 GLU CA . 27600 1 14 . 1 1 8 8 GLU CB C 13 26.1 0.5 . 1 . . . . . 8 GLU CB . 27600 1 15 . 1 1 10 10 GLN CA C 13 59.0 0.5 . 1 . . . . . 10 GLN CA . 27600 1 16 . 1 1 10 10 GLN CB C 13 30.0 0.5 . 1 . . . . . 10 GLN CB . 27600 1 17 . 1 1 12 12 VAL CA C 13 64.5 0.1 . 1 . . . . . 12 VAL CA . 27600 1 18 . 1 1 12 12 VAL CB C 13 30.3 0.0 . 1 . . . . . 12 VAL CB . 27600 1 19 . 1 1 12 12 VAL CG1 C 13 19.8 0.1 . 1 . . . . . 12 VAL CG# . 27600 1 20 . 1 1 12 12 VAL CG2 C 13 19.8 0.1 . 1 . . . . . 12 VAL CG# . 27600 1 21 . 1 1 14 14 GLN CA C 13 56.0 0.5 . 9 . . . . . 14 GLN CA . 27600 1 22 . 1 1 14 14 GLN CB C 13 26.0 0.5 . 1 . . . . . 14 GLN CB . 27600 1 23 . 1 1 22 22 PRO CA C 13 61.0 0.5 . 1 . . . . . 22 PRO CA . 27600 1 24 . 1 1 22 22 PRO CB C 13 27.1 0.5 . 1 . . . . . 22 PRO CB . 27600 1 25 . 1 1 23 23 ALA CA C 13 50.5 0.1 . 1 . . . . . 23 ALA CA . 27600 1 26 . 1 1 23 23 ALA CB C 13 17.2 0.0 . 1 . . . . . 23 ALA CB . 27600 1 27 . 1 1 27 27 PRO CA C 13 61.1 0.5 . 1 . . . . . 27 PRO CA . 27600 1 28 . 1 1 27 27 PRO CB C 13 30.9 0.5 . 1 . . . . . 27 PRO CB . 27600 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 27600 _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 . _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 SQ/DQ (Inadequate type)' . . . 27600 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 . 1 1 7 7 PRO CA C 13 64.3 0.5 . 9 . . . . . 7 PRO CA . 27600 2 2 . 1 1 7 7 PRO CB C 13 29.6 0.5 . 9 . . . . . 7 PRO CB . 27600 2 3 . 1 1 8 8 GLU CA C 13 54.7 0.5 . 9 . . . . . 8 GLU CA . 27600 2 4 . 1 1 14 14 GLN CA C 13 54.1 0.5 . 9 . . . . . 14 GLN CA . 27600 2 stop_ save_