################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 7230 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 'Exchangeable protons were assigned at 10 C.' _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 unknown 1 $sample_1 . 7230 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 H8 H 1 7.912 . . . . . . . . . . . 7230 1 2 . 1 1 1 1 G H1' H 1 5.640 . . . . . . . . . . . 7230 1 3 . 1 1 1 1 G H2' H 1 4.808 . . . . . . . . . . . 7230 1 4 . 1 1 1 1 G H3' H 1 4.507 . . . . . . . . . . . 7230 1 5 . 1 1 1 1 G H4' H 1 3.938 . . . . . . . . . . . 7230 1 6 . 1 1 1 1 G H1 H 1 12.57 . . . . . . . . . . . 7230 1 7 . 1 1 2 2 G H8 H 1 7.477 . . . . . . . . . . . 7230 1 8 . 1 1 2 2 G H1' H 1 5.873 . . . . . . . . . . . 7230 1 9 . 1 1 2 2 G H2' H 1 4.579 . . . . . . . . . . . 7230 1 10 . 1 1 2 2 G H3' H 1 4.532 . . . . . . . . . . . 7230 1 11 . 1 1 2 2 G H1 H 1 13.37 . . . . . . . . . . . 7230 1 12 . 1 1 3 3 C H6 H 1 7.394 . . . . . . . . . . . 7230 1 13 . 1 1 3 3 C H5 H 1 5.109 . . . . . . . . . . . 7230 1 14 . 1 1 3 3 C H1' H 1 5.465 . . . . . . . . . . . 7230 1 15 . 1 1 3 3 C H2' H 1 4.623 . . . . . . . . . . . 7230 1 16 . 1 1 3 3 C H3' H 1 4.273 . . . . . . . . . . . 7230 1 17 . 1 1 3 3 C H41 H 1 8.247 . . . . . . . . . . . 7230 1 18 . 1 1 3 3 C H42 H 1 6.817 . . . . . . . . . . . 7230 1 19 . 1 1 4 4 U H6 H 1 7.841 . . . . . . . . . . . 7230 1 20 . 1 1 4 4 U H5 H 1 5.519 . . . . . . . . . . . 7230 1 21 . 1 1 4 4 U H1' H 1 5.489 . . . . . . . . . . . 7230 1 22 . 1 1 4 4 U H2' H 1 4.012 . . . . . . . . . . . 7230 1 23 . 1 1 4 4 U H3' H 1 4.518 . . . . . . . . . . . 7230 1 24 . 1 1 4 4 U H4' H 1 4.376 . . . . . . . . . . . 7230 1 25 . 1 1 4 4 U H3 H 1 11.60 . . . . . . . . . . . 7230 1 26 . 1 1 5 5 A H8 H 1 8.405 . . . . . . . . . . . 7230 1 27 . 1 1 5 5 A H2 H 1 8.671 . . . . . . . . . . . 7230 1 28 . 1 1 5 5 A H1' H 1 5.731 . . . . . . . . . . . 7230 1 29 . 1 1 5 5 A H2' H 1 4.629 . . . . . . . . . . . 7230 1 30 . 1 1 5 5 A H3' H 1 4.862 . . . . . . . . . . . 7230 1 31 . 1 1 5 5 A H4' H 1 4.676 . . . . . . . . . . . 7230 1 32 . 1 1 6 6 A H8 H 1 7.793 . . . . . . . . . . . 7230 1 33 . 1 1 6 6 A H2 H 1 7.692 . . . . . . . . . . . 7230 1 34 . 1 1 6 6 A H1' H 1 5.784 . . . . . . . . . . . 7230 1 35 . 1 1 6 6 A H2' H 1 4.587 . . . . . . . . . . . 7230 1 36 . 1 1 6 6 A H3' H 1 4.412 . . . . . . . . . . . 7230 1 37 . 1 1 6 6 A H4' H 1 4.285 . . . . . . . . . . . 7230 1 38 . 1 1 7 7 G H8 H 1 7.414 . . . . . . . . . . . 7230 1 39 . 1 1 7 7 G H1' H 1 3.822 . . . . . . . . . . . 7230 1 40 . 1 1 7 7 G H2' H 1 4.272 . . . . . . . . . . . 7230 1 41 . 1 1 7 7 G H4' H 1 4.293 . . . . . . . . . . . 7230 1 42 . 1 1 7 7 G H1 H 1 12.35 . . . . . . . . . . . 7230 1 43 . 1 1 8 8 A H8 H 1 7.668 . . . . . . . . . . . 7230 1 44 . 1 1 8 8 A H2 H 1 7.780 . . . . . . . . . . . 7230 1 45 . 1 1 8 8 A H1' H 1 5.918 . . . . . . . . . . . 7230 1 46 . 1 1 8 8 A H2' H 1 4.437 . . . . . . . . . . . 7230 1 47 . 1 1 8 8 A H3' H 1 4.568 . . . . . . . . . . . 7230 1 48 . 1 1 9 9 C H6 H 1 7.307 . . . . . . . . . . . 7230 1 49 . 1 1 9 9 C H5 H 1 5.152 . . . . . . . . . . . 7230 1 50 . 1 1 9 9 C H1' H 1 5.617 . . . . . . . . . . . 7230 1 51 . 1 1 9 9 C H2' H 1 3.933 . . . . . . . . . . . 7230 1 52 . 1 1 9 9 C H3' H 1 4.230 . . . . . . . . . . . 7230 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_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 7230 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 'Exchangeable protons were assigned at 10 C.' _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 $sample_1 . 7230 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 . 2 2 1 1 G H1' H 1 5.618 . . . . . . . . . . . 7230 2 2 . 2 2 1 1 G H2' H 1 4.672 . . . . . . . . . . . 7230 2 3 . 2 2 1 1 G H1 H 1 12.95 . . . . . . . . . . . 7230 2 4 . 2 2 2 2 U H6 H 1 7.926 . . . . . . . . . . . 7230 2 5 . 2 2 2 2 U H5 H 1 5.005 . . . . . . . . . . . 7230 2 6 . 2 2 2 2 U H1' H 1 5.639 . . . . . . . . . . . 7230 2 7 . 2 2 2 2 U H2' H 1 4.614 . . . . . . . . . . . 7230 2 8 . 2 2 2 2 U H3' H 1 4.472 . . . . . . . . . . . 7230 2 9 . 2 2 2 2 U H3 H 1 14.46 . . . . . . . . . . . 7230 2 10 . 2 2 3 3 C H6 H 1 7.577 . . . . . . . . . . . 7230 2 11 . 2 2 3 3 C H5 H 1 5.395 . . . . . . . . . . . 7230 2 12 . 2 2 3 3 C H1' H 1 5.474 . . . . . . . . . . . 7230 2 13 . 2 2 3 3 C H2' H 1 4.621 . . . . . . . . . . . 7230 2 14 . 2 2 3 3 C H3' H 1 4.321 . . . . . . . . . . . 7230 2 15 . 2 2 3 3 C H41 H 1 8.012 . . . . . . . . . . . 7230 2 16 . 2 2 3 3 C H42 H 1 6.449 . . . . . . . . . . . 7230 2 17 . 2 2 4 4 G H8 H 1 8.067 . . . . . . . . . . . 7230 2 18 . 2 2 4 4 G H1' H 1 5.557 . . . . . . . . . . . 7230 2 19 . 2 2 4 4 G H2' H 1 4.423 . . . . . . . . . . . 7230 2 20 . 2 2 4 4 G H3' H 1 5.010 . . . . . . . . . . . 7230 2 21 . 2 2 4 4 G H4' H 1 4.536 . . . . . . . . . . . 7230 2 22 . 2 2 4 4 G H1 H 1 10.20 . . . . . . . . . . . 7230 2 23 . 2 2 5 5 A H8 H 1 8.128 . . . . . . . . . . . 7230 2 24 . 2 2 5 5 A H2 H 1 7.844 . . . . . . . . . . . 7230 2 25 . 2 2 5 5 A H1' H 1 5.849 . . . . . . . . . . . 7230 2 26 . 2 2 5 5 A H2' H 1 4.949 . . . . . . . . . . . 7230 2 27 . 2 2 5 5 A H3' H 1 4.681 . . . . . . . . . . . 7230 2 28 . 2 2 5 5 A H4' H 1 4.601 . . . . . . . . . . . 7230 2 29 . 2 2 6 6 A H8 H 1 7.690 . . . . . . . . . . . 7230 2 30 . 2 2 6 6 A H2 H 1 7.678 . . . . . . . . . . . 7230 2 31 . 2 2 6 6 A H1' H 1 5.038 . . . . . . . . . . . 7230 2 32 . 2 2 6 6 A H2' H 1 4.473 . . . . . . . . . . . 7230 2 33 . 2 2 6 6 A H3' H 1 4.443 . . . . . . . . . . . 7230 2 34 . 2 2 7 7 G H8 H 1 6.842 . . . . . . . . . . . 7230 2 35 . 2 2 7 7 G H1' H 1 5.254 . . . . . . . . . . . 7230 2 36 . 2 2 7 7 G H2' H 1 4.373 . . . . . . . . . . . 7230 2 37 . 2 2 7 7 G H3' H 1 4.328 . . . . . . . . . . . 7230 2 38 . 2 2 7 7 G H1 H 1 13.04 . . . . . . . . . . . 7230 2 39 . 2 2 8 8 C H6 H 1 7.645 . . . . . . . . . . . 7230 2 40 . 2 2 8 8 C H5 H 1 5.099 . . . . . . . . . . . 7230 2 41 . 2 2 8 8 C H1' H 1 5.510 . . . . . . . . . . . 7230 2 42 . 2 2 8 8 C H2' H 1 4.292 . . . . . . . . . . . 7230 2 43 . 2 2 8 8 C H3' H 1 4.444 . . . . . . . . . . . 7230 2 44 . 2 2 8 8 C H41 H 1 8.513 . . . . . . . . . . . 7230 2 45 . 2 2 8 8 C H42 H 1 6.855 . . . . . . . . . . . 7230 2 46 . 2 2 9 9 C H6 H 1 7.662 . . . . . . . . . . . 7230 2 47 . 2 2 9 9 C H5 H 1 5.512 . . . . . . . . . . . 7230 2 48 . 2 2 9 9 C H1' H 1 5.720 . . . . . . . . . . . 7230 2 49 . 2 2 9 9 C H2' H 1 4.056 . . . . . . . . . . . 7230 2 50 . 2 2 9 9 C H4' H 1 4.163 . . . . . . . . . . . 7230 2 stop_ save_