################################### # 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 15157 _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 NOESY' . . . 15157 1 3 HMQC-15N/1H . . . 15157 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 1 1 G H1 H 1 11.22 0.005 . 1 . . . . 11 G H1 . 15157 1 2 . 1 1 2 2 C H41 H 1 8.173 0.005 . 1 . . . . 12 C H41 . 15157 1 3 . 1 1 2 2 C H42 H 1 7.051 0.005 . 1 . . . . 12 C H42 . 15157 1 4 . 1 1 3 3 U H3 H 1 10.93 0.005 . 1 . . . . 13 U H3 . 15157 1 5 . 1 1 3 3 U N3 N 15 157.7 0.08 . 1 . . . . 13 U N3 . 15157 1 6 . 1 1 7 7 G H1 H 1 13.3 0.005 . 1 . . . . 17 G H1 . 15157 1 7 . 1 1 8 8 U H3 H 1 12.26 0.005 . 1 . . . . 18 U H3 . 15157 1 8 . 1 1 8 8 U N3 N 15 158.7 0.08 . 1 . . . . 18 U N3 . 15157 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 15157 _Assigned_chem_shift_list.ID 2 _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 4 DQF-COSY . . . 15157 2 6 '2D NOESY' . . . 15157 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 1 1 G H8 H 1 7.705 0.005 . 1 . . . . 11 G H8 . 15157 2 2 . 1 1 1 1 G H1' H 1 5.748 0.005 . 1 . . . . 11 G H1' . 15157 2 3 . 1 1 2 2 C H5 H 1 5.253 0.005 . 1 . . . . 12 C H5 . 15157 2 4 . 1 1 2 2 C H6 H 1 7.541 0.005 . 1 . . . . 12 C H6 . 15157 2 5 . 1 1 2 2 C H1' H 1 5.582 0.005 . 1 . . . . 12 C H1' . 15157 2 6 . 1 1 3 3 U H5 H 1 5.606 0.005 . 1 . . . . 13 U H5 . 15157 2 7 . 1 1 3 3 U H6 H 1 7.609 0.005 . 1 . . . . 13 U H6 . 15157 2 8 . 1 1 3 3 U H1' H 1 5.510 0.005 . 1 . . . . 13 U H1' . 15157 2 9 . 1 1 4 4 G H8 H 1 7.709 0.005 . 1 . . . . 14 G H8 . 15157 2 10 . 1 1 4 4 G H1' H 1 5.521 0.005 . 1 . . . . 14 G H1' . 15157 2 11 . 1 1 5 5 U H5 H 1 5.776 0.005 . 1 . . . . 15 U H5 . 15157 2 12 . 1 1 5 5 U H6 H 1 7.664 0.005 . 1 . . . . 15 U H6 . 15157 2 13 . 1 1 5 5 U H1' H 1 5.864 0.005 . 1 . . . . 15 U H1' . 15157 2 14 . 1 1 6 6 U H5 H 1 5.853 0.005 . 1 . . . . 16 U H5 . 15157 2 15 . 1 1 6 6 U H6 H 1 7.813 0.005 . 1 . . . . 16 U H6 . 15157 2 16 . 1 1 6 6 U H1' H 1 5.845 0.005 . 1 . . . . 16 U H1' . 15157 2 17 . 1 1 7 7 G H8 H 1 7.669 0.005 . 1 . . . . 17 G H8 . 15157 2 18 . 1 1 7 7 G H1' H 1 5.715 0.005 . 1 . . . . 17 G H1' . 15157 2 19 . 1 1 8 8 U H5 H 1 5.521 0.005 . 1 . . . . 18 U H5 . 15157 2 20 . 1 1 8 8 U H6 H 1 7.718 0.005 . 1 . . . . 18 U H6 . 15157 2 21 . 1 1 8 8 U H1' H 1 5.771 0.005 . 1 . . . . 18 U H1' . 15157 2 stop_ save_