################################### # 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 30283 _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 $chem_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-1H NOESY' . . . 30283 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 G H1' H 1 5.720 0.000 . . . 5 . . A 1 G H1' . 30283 1 2 . 1 1 1 1 G H2' H 1 4.832 0.000 . . . 9 . . A 1 G H2' . 30283 1 3 . 1 1 1 1 G H3' H 1 4.675 0.000 . . . 7 . . A 1 G H3' . 30283 1 4 . 1 1 1 1 G H4' H 1 4.398 0.000 . . . 5 . . A 1 G H4' . 30283 1 5 . 1 1 1 1 G H5' H 1 4.043 0.000 . . . 6 . . A 1 G H5' . 30283 1 6 . 1 1 1 1 G H5'' H 1 3.929 0.000 . . . 6 . . A 1 G H5'' . 30283 1 7 . 1 1 1 1 G H8 H 1 8.065 0.000 . . . 8 . . A 1 G H8 . 30283 1 8 . 1 1 2 2 A H1' H 1 6.099 0.000 . . . 6 . . A 2 A H1' . 30283 1 9 . 1 1 2 2 A H2 H 1 7.947 0.000 . . . 4 . . A 2 A H2 . 30283 1 10 . 1 1 2 2 A H2' H 1 4.560 0.000 . . . 7 . . A 2 A H2' . 30283 1 11 . 1 1 2 2 A H8 H 1 8.190 0.000 . . . 10 . . A 2 A H8 . 30283 1 12 . 1 1 3 3 C H1' H 1 5.466 0.000 . . . 7 . . A 3 C H1' . 30283 1 13 . 1 1 3 3 C H2' H 1 4.280 0.000 . . . 3 . . A 3 C H2' . 30283 1 14 . 1 1 3 3 C H5 H 1 5.212 0.000 . . . 9 . . A 3 C H5 . 30283 1 15 . 1 1 3 3 C H6 H 1 7.582 0.000 . . . 10 . . A 3 C H6 . 30283 1 16 . 1 1 4 4 C H5 H 1 5.435 0.000 . . . 2 . . A 4 C H5 . 30283 1 17 . 1 1 4 4 C H6 H 1 7.631 0.000 . . . 5 . . A 4 C H6 . 30283 1 18 . 1 1 5 5 U H1' H 1 5.448 0.000 . . . 2 . . A 5 U H1' . 30283 1 19 . 1 1 6 6 G H1' H 1 5.757 0.000 . . . 4 . . A 6 G H1' . 30283 1 20 . 1 1 6 6 G H2' H 1 4.561 0.000 . . . 7 . . A 6 G H2' . 30283 1 21 . 1 1 6 6 G H8 H 1 7.827 0.000 . . . 9 . . A 6 G H8 . 30283 1 22 . 1 1 7 7 C H1' H 1 5.504 0.000 . . . 4 . . A 7 C H1' . 30283 1 23 . 1 1 7 7 C H5 H 1 5.221 0.000 . . . 6 . . A 7 C H5 . 30283 1 24 . 1 1 7 7 C H6 H 1 7.531 0.000 . . . 8 . . A 7 C H6 . 30283 1 25 . 1 1 8 8 U H1' H 1 5.486 0.000 . . . 2 . . A 8 U H1' . 30283 1 26 . 1 1 8 8 U H6 H 1 7.636 0.000 . . . 7 . . A 8 U H6 . 30283 1 27 . 1 1 9 9 G H1' H 1 5.765 0.000 . . . 6 . . A 9 G H1' . 30283 1 28 . 1 1 9 9 G H2' H 1 4.562 0.000 . . . 7 . . A 9 G H2' . 30283 1 29 . 1 1 9 9 G H8 H 1 7.837 0.000 . . . 8 . . A 9 G H8 . 30283 1 30 . 1 1 10 10 C H1' H 1 5.512 0.000 . . . 6 . . A 10 C H1' . 30283 1 31 . 1 1 10 10 C H5 H 1 5.247 0.000 . . . 12 . . A 10 C H5 . 30283 1 32 . 1 1 10 10 C H6 H 1 7.549 0.000 . . . 8 . . A 10 C H6 . 30283 1 33 . 1 1 11 11 U H1' H 1 5.495 0.000 . . . 3 . . A 11 U H1' . 30283 1 34 . 1 1 11 11 U H5 H 1 5.448 0.000 . . . 2 . . A 11 U H5 . 30283 1 35 . 1 1 11 11 U H6 H 1 7.651 0.000 . . . 7 . . A 11 U H6 . 30283 1 36 . 1 1 12 12 G H1' H 1 5.829 0.000 . . . 6 . . A 12 G H1' . 30283 1 37 . 1 1 12 12 G H2' H 1 4.693 0.000 . . . 4 . . A 12 G H2' . 30283 1 38 . 1 1 12 12 G H3' H 1 4.639 0.000 . . . 3 . . A 12 G H3' . 30283 1 39 . 1 1 12 12 G H4' H 1 4.444 0.000 . . . 1 . . A 12 G H4' . 30283 1 40 . 1 1 12 12 G H8 H 1 7.854 0.000 . . . 9 . . A 12 G H8 . 30283 1 41 . 1 1 13 13 G H1' H 1 5.739 0.000 . . . 5 . . A 13 G H1' . 30283 1 42 . 1 1 13 13 G H2' H 1 4.491 0.000 . . . 6 . . A 13 G H2' . 30283 1 43 . 1 1 13 13 G H8 H 1 7.261 0.000 . . . 11 . . A 13 G H8 . 30283 1 44 . 1 1 14 14 U H1' H 1 5.602 0.000 . . . 8 . . A 14 U H1' . 30283 1 45 . 1 1 14 14 U H2' H 1 4.321 0.000 . . . 5 . . A 14 U H2' . 30283 1 46 . 1 1 14 14 U H3' H 1 4.491 0.000 . . . 4 . . A 14 U H3' . 30283 1 47 . 1 1 14 14 U H5 H 1 5.075 0.000 . . . 7 . . A 14 U H5 . 30283 1 48 . 1 1 14 14 U H6 H 1 7.795 0.000 . . . 8 . . A 14 U H6 . 30283 1 49 . 1 1 15 15 C H1' H 1 5.874 0.000 . . . 5 . . A 15 C H1' . 30283 1 50 . 1 1 15 15 C H2' H 1 3.993 0.000 . . . 3 . . A 15 C H2' . 30283 1 51 . 1 1 15 15 C H3' H 1 4.193 0.000 . . . 3 . . A 15 C H3' . 30283 1 52 . 1 1 15 15 C H5 H 1 5.685 0.000 . . . 7 . . A 15 C H5 . 30283 1 53 . 1 1 15 15 C H6 H 1 7.761 0.000 . . . 8 . . A 15 C H6 . 30283 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 30283 _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _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-1H NOESY' . . . 30283 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 1 1 G H1 H 1 12.679 0.000 . . . 6 . . A 1 G H1 . 30283 2 2 . 1 1 2 2 A H2 H 1 7.951 0.000 . . . 6 . . A 2 A H2 . 30283 2 3 . 1 1 3 3 C H5 H 1 5.224 0.000 . . . 2 . . A 3 C H5 . 30283 2 4 . 1 1 3 3 C H6 H 1 7.605 0.000 . . . 1 . . A 3 C H6 . 30283 2 5 . 1 1 3 3 C H41 H 1 8.487 0.000 . . . 5 . . A 3 C H41 . 30283 2 6 . 1 1 3 3 C H42 H 1 7.074 0.000 . . . 8 . . A 3 C H42 . 30283 2 7 . 1 1 4 4 C H5 H 1 5.446 0.000 . . . 2 . . A 4 C H5 . 30283 2 8 . 1 1 4 4 C H6 H 1 7.646 0.000 . . . 3 . . A 4 C H6 . 30283 2 9 . 1 1 4 4 C H41 H 1 8.344 0.000 . . . 5 . . A 4 C H41 . 30283 2 10 . 1 1 4 4 C H42 H 1 6.865 0.000 . . . 6 . . A 4 C H42 . 30283 2 11 . 1 1 5 5 U H3 H 1 10.262 0.033 . . . 4 . . A 5 U H3 . 30283 2 12 . 1 1 6 6 G H1 H 1 13.368 0.000 . . . 7 . . A 6 G H1 . 30283 2 13 . 1 1 6 6 G H1' H 1 5.781 0.000 . . . 3 . . A 6 G H1' . 30283 2 14 . 1 1 6 6 G H8 H 1 7.817 0.000 . . . 1 . . A 6 G H8 . 30283 2 15 . 1 1 7 7 C H5 H 1 5.234 0.000 . . . 3 . . A 7 C H5 . 30283 2 16 . 1 1 7 7 C H6 H 1 7.581 0.005 . . . 2 . . A 7 C H6 . 30283 2 17 . 1 1 7 7 C H41 H 1 8.416 0.000 . . . 5 . . A 7 C H41 . 30283 2 18 . 1 1 7 7 C H42 H 1 6.798 0.000 . . . 5 . . A 7 C H42 . 30283 2 19 . 1 1 8 8 U H3 H 1 10.281 0.000 . . . 5 . . A 8 U H3 . 30283 2 20 . 1 1 9 9 G H1 H 1 13.368 0.000 . . . 6 . . A 9 G H1 . 30283 2 21 . 1 1 9 9 G H1' H 1 5.781 0.000 . . . 3 . . A 9 G H1' . 30283 2 22 . 1 1 9 9 G H8 H 1 7.817 0.000 . . . 1 . . A 9 G H8 . 30283 2 23 . 1 1 10 10 C H5 H 1 5.234 0.000 . . . 3 . . A 10 C H5 . 30283 2 24 . 1 1 10 10 C H6 H 1 7.581 0.005 . . . 2 . . A 10 C H6 . 30283 2 25 . 1 1 10 10 C H41 H 1 8.416 0.000 . . . 5 . . A 10 C H41 . 30283 2 26 . 1 1 10 10 C H42 H 1 6.798 0.000 . . . 5 . . A 10 C H42 . 30283 2 27 . 1 1 11 11 U H3 H 1 10.205 0.000 . . . 3 . . A 11 U H3 . 30283 2 28 . 1 1 12 12 G H1 H 1 12.913 0.000 . . . 12 . . A 12 G H1 . 30283 2 29 . 1 1 12 12 G H1' H 1 5.840 0.000 . . . 6 . . A 12 G H1' . 30283 2 30 . 1 1 12 12 G H8 H 1 7.837 0.000 . . . 3 . . A 12 G H8 . 30283 2 31 . 1 1 13 13 G H1 H 1 13.330 0.000 . . . 12 . . A 13 G H1 . 30283 2 32 . 1 1 13 13 G H1' H 1 5.762 0.000 . . . 4 . . A 13 G H1' . 30283 2 33 . 1 1 13 13 G H8 H 1 7.277 0.000 . . . 4 . . A 13 G H8 . 30283 2 34 . 1 1 14 14 U H1' H 1 5.599 0.000 . . . 2 . . A 14 U H1' . 30283 2 35 . 1 1 14 14 U H3 H 1 14.696 0.000 . . . 4 . . A 14 U H3 . 30283 2 36 . 1 1 14 14 U H5 H 1 5.072 0.000 . . . 1 . . A 14 U H5 . 30283 2 37 . 1 1 14 14 U H6 H 1 7.812 0.000 . . . 1 . . A 14 U H6 . 30283 2 38 . 1 1 15 15 C H5 H 1 5.687 0.000 . . . 6 . . A 15 C H5 . 30283 2 39 . 1 1 15 15 C H6 H 1 7.775 0.000 . . . 4 . . A 15 C H6 . 30283 2 40 . 1 1 15 15 C H41 H 1 8.487 0.000 . . . 6 . . A 15 C H41 . 30283 2 41 . 1 1 15 15 C H42 H 1 7.146 0.000 . . . 8 . . A 15 C H42 . 30283 2 stop_ save_