################################### # 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 30282 _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' . . . 30282 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 5.697 0.000 . . . 14 . . A 1 G H1' . 30282 1 2 . 1 1 1 1 G H2' H 1 4.809 0.000 . . . 8 . . A 1 G H2' . 30282 1 3 . 1 1 1 1 G H3' H 1 4.658 0.000 . . . 6 . . A 1 G H3' . 30282 1 4 . 1 1 1 1 G H4' H 1 4.382 0.000 . . . 4 . . A 1 G H4' . 30282 1 5 . 1 1 1 1 G H5' H 1 4.030 0.000 . . . 4 . . A 1 G H5' . 30282 1 6 . 1 1 1 1 G H5'' H 1 3.915 0.000 . . . 4 . . A 1 G H5'' . 30282 1 7 . 1 1 1 1 G H8 H 1 8.042 0.000 . . . 12 . . A 1 G H8 . 30282 1 8 . 1 1 2 2 A H1' H 1 6.080 0.000 . . . 10 . . A 2 A H1' . 30282 1 9 . 1 1 2 2 A H2 H 1 7.906 0.000 . . . 12 . . A 2 A H2 . 30282 1 10 . 1 1 2 2 A H2' H 1 4.579 0.000 . . . 8 . . A 2 A H2' . 30282 1 11 . 1 1 2 2 A H8 H 1 8.184 0.000 . . . 10 . . A 2 A H8 . 30282 1 12 . 1 1 3 3 C H1' H 1 5.409 0.000 . . . 12 . . A 3 C H1' . 30282 1 13 . 1 1 3 3 C H2' H 1 4.174 0.000 . . . 10 . . A 3 C H2' . 30282 1 14 . 1 1 3 3 C H3' H 1 4.358 0.000 . . . 8 . . A 3 C H3' . 30282 1 15 . 1 1 3 3 C H5 H 1 5.227 0.000 . . . 14 . . A 3 C H5 . 30282 1 16 . 1 1 3 3 C H6 H 1 7.563 0.000 . . . 12 . . A 3 C H6 . 30282 1 17 . 1 1 4 4 C H1' H 1 5.407 0.000 . . . 10 . . A 4 C H1' . 30282 1 18 . 1 1 4 4 C H2' H 1 4.331 0.000 . . . 8 . . A 4 C H2' . 30282 1 19 . 1 1 4 4 C H3' H 1 4.549 0.000 . . . 8 . . A 4 C H3' . 30282 1 20 . 1 1 4 4 C H5 H 1 5.407 0.000 . . . 4 . . A 4 C H5 . 30282 1 21 . 1 1 4 4 C H6 H 1 7.644 0.000 . . . 16 . . A 4 C H6 . 30282 1 22 . 1 1 5 5 A H1' H 1 6.010 0.000 . . . 10 . . A 5 A H1' . 30282 1 23 . 1 1 5 5 A H2 H 1 7.753 0.000 . . . 6 . . A 5 A H2 . 30282 1 24 . 1 1 5 5 A H2' H 1 4.631 0.000 . . . 8 . . A 5 A H2' . 30282 1 25 . 1 1 5 5 A H8 H 1 8.140 0.000 . . . 12 . . A 5 A H8 . 30282 1 26 . 1 1 6 6 G H1' H 1 5.491 0.000 . . . 16 . . A 6 G H1' . 30282 1 27 . 1 1 6 6 G H2' H 1 4.485 0.000 . . . 10 . . A 6 G H2' . 30282 1 28 . 1 1 6 6 G H3' H 1 4.227 0.000 . . . 8 . . A 6 G H3' . 30282 1 29 . 1 1 6 6 G H8 H 1 7.053 0.000 . . . 14 . . A 6 G H8 . 30282 1 30 . 1 1 7 7 C H1' H 1 5.333 0.000 . . . 12 . . A 7 C H1' . 30282 1 31 . 1 1 7 7 C H2' H 1 4.340 0.000 . . . 8 . . A 7 C H2' . 30282 1 32 . 1 1 7 7 C H3' H 1 4.511 0.000 . . . 8 . . A 7 C H3' . 30282 1 33 . 1 1 7 7 C H5 H 1 4.977 0.000 . . . 14 . . A 7 C H5 . 30282 1 34 . 1 1 7 7 C H6 H 1 7.508 0.000 . . . 16 . . A 7 C H6 . 30282 1 35 . 1 1 8 8 A H1' H 1 6.002 0.000 . . . 10 . . A 8 A H1' . 30282 1 36 . 1 1 8 8 A H2 H 1 7.769 0.000 . . . 6 . . A 8 A H2 . 30282 1 37 . 1 1 8 8 A H2' H 1 4.592 0.000 . . . 6 . . A 8 A H2' . 30282 1 38 . 1 1 8 8 A H8 H 1 8.107 0.000 . . . 12 . . A 8 A H8 . 30282 1 39 . 1 1 9 9 G H1' H 1 5.537 0.000 . . . 10 . . A 9 G H1' . 30282 1 40 . 1 1 9 9 G H2' H 1 4.486 0.000 . . . 10 . . A 9 G H2' . 30282 1 41 . 1 1 9 9 G H3' H 1 4.232 0.000 . . . 8 . . A 9 G H3' . 30282 1 42 . 1 1 9 9 G H8 H 1 7.057 0.000 . . . 14 . . A 9 G H8 . 30282 1 43 . 1 1 10 10 C H1' H 1 5.336 0.000 . . . 14 . . A 10 C H1' . 30282 1 44 . 1 1 10 10 C H2' H 1 4.335 0.000 . . . 8 . . A 10 C H2' . 30282 1 45 . 1 1 10 10 C H3' H 1 4.511 0.000 . . . 8 . . A 10 C H3' . 30282 1 46 . 1 1 10 10 C H5 H 1 4.983 0.000 . . . 14 . . A 10 C H5 . 30282 1 47 . 1 1 10 10 C H6 H 1 7.514 0.000 . . . 16 . . A 10 C H6 . 30282 1 48 . 1 1 11 11 A H1' H 1 6.003 0.000 . . . 12 . . A 11 A H1' . 30282 1 49 . 1 1 11 11 A H2 H 1 7.796 0.000 . . . 6 . . A 11 A H2 . 30282 1 50 . 1 1 11 11 A H2' H 1 4.335 0.000 . . . 8 . . A 11 A H2' . 30282 1 51 . 1 1 11 11 A H3' H 1 4.567 0.000 . . . 6 . . A 11 A H3' . 30282 1 52 . 1 1 11 11 A H8 H 1 8.124 0.000 . . . 14 . . A 11 A H8 . 30282 1 53 . 1 1 12 12 G H1' H 1 5.614 0.000 . . . 14 . . A 12 G H1' . 30282 1 54 . 1 1 12 12 G H2' H 1 4.607 0.000 . . . 8 . . A 12 G H2' . 30282 1 55 . 1 1 12 12 G H3' H 1 4.468 0.000 . . . 6 . . A 12 G H3' . 30282 1 56 . 1 1 12 12 G H8 H 1 7.135 0.000 . . . 12 . . A 12 G H8 . 30282 1 57 . 1 1 13 13 G H1' H 1 5.696 0.000 . . . 8 . . A 13 G H1' . 30282 1 58 . 1 1 13 13 G H2' H 1 4.399 0.000 . . . 10 . . A 13 G H2' . 30282 1 59 . 1 1 13 13 G H8 H 1 7.263 0.000 . . . 12 . . A 13 G H8 . 30282 1 60 . 1 1 14 14 U H1' H 1 5.531 0.000 . . . 12 . . A 14 U H1' . 30282 1 61 . 1 1 14 14 U H2' H 1 4.271 0.000 . . . 12 . . A 14 U H2' . 30282 1 62 . 1 1 14 14 U H3' H 1 4.448 0.000 . . . 10 . . A 14 U H3' . 30282 1 63 . 1 1 14 14 U H5 H 1 5.044 0.000 . . . 10 . . A 14 U H5 . 30282 1 64 . 1 1 14 14 U H6 H 1 7.703 0.000 . . . 12 . . A 14 U H6 . 30282 1 65 . 1 1 15 15 C H1' H 1 5.852 0.000 . . . 10 . . A 15 C H1' . 30282 1 66 . 1 1 15 15 C H2' H 1 3.974 0.000 . . . 6 . . A 15 C H2' . 30282 1 67 . 1 1 15 15 C H3' H 1 4.169 0.000 . . . 6 . . A 15 C H3' . 30282 1 68 . 1 1 15 15 C H5 H 1 5.646 0.000 . . . 12 . . A 15 C H5 . 30282 1 69 . 1 1 15 15 C H6 H 1 7.728 0.000 . . . 14 . . A 15 C H6 . 30282 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 30282 _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 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' . . . 30282 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 13.384 0.000 . . . 1 . . A 1 G H1 . 30282 2 2 . 1 1 2 2 A H2 H 1 7.915 0.000 . . . 3 . . A 2 A H2 . 30282 2 3 . 1 1 3 3 C H5 H 1 5.243 0.000 . . . 2 . . A 3 C H5 . 30282 2 4 . 1 1 3 3 C H6 H 1 7.591 0.000 . . . 1 . . A 3 C H6 . 30282 2 5 . 1 1 3 3 C H41 H 1 8.348 0.000 . . . 4 . . A 3 C H41 . 30282 2 6 . 1 1 3 3 C H42 H 1 6.987 0.000 . . . 3 . . A 3 C H42 . 30282 2 7 . 1 1 4 4 C H1' H 1 5.415 0.000 . . . 1 . . A 4 C H1' . 30282 2 8 . 1 1 4 4 C H5 H 1 5.427 0.000 . . . 3 . . A 4 C H5 . 30282 2 9 . 1 1 4 4 C H6 H 1 7.666 0.000 . . . 1 . . A 4 C H6 . 30282 2 10 . 1 1 4 4 C H41 H 1 8.348 0.000 . . . 4 . . A 4 C H41 . 30282 2 11 . 1 1 4 4 C H42 H 1 6.926 0.000 . . . 4 . . A 4 C H42 . 30282 2 12 . 1 1 5 5 A H1' H 1 6.018 0.000 . . . 1 . . A 5 A H1' . 30282 2 13 . 1 1 6 6 G H1 H 1 12.429 0.000 . . . 4 . . A 6 G H1 . 30282 2 14 . 1 1 7 7 C H1' H 1 5.341 0.000 . . . 2 . . A 7 C H1' . 30282 2 15 . 1 1 7 7 C H5 H 1 4.993 0.000 . . . 3 . . A 7 C H5 . 30282 2 16 . 1 1 7 7 C H6 H 1 7.526 0.000 . . . 2 . . A 7 C H6 . 30282 2 17 . 1 1 7 7 C H41 H 1 8.236 0.000 . . . 4 . . A 7 C H41 . 30282 2 18 . 1 1 7 7 C H42 H 1 6.760 0.000 . . . 4 . . A 7 C H42 . 30282 2 19 . 1 1 8 8 A H1' H 1 6.018 0.000 . . . 1 . . A 8 A H1' . 30282 2 20 . 1 1 9 9 G H1 H 1 12.429 0.000 . . . 4 . . A 9 G H1 . 30282 2 21 . 1 1 10 10 C H1' H 1 5.341 0.000 . . . 2 . . A 10 C H1' . 30282 2 22 . 1 1 10 10 C H5 H 1 4.993 0.000 . . . 3 . . A 10 C H5 . 30282 2 23 . 1 1 10 10 C H6 H 1 7.526 0.000 . . . 2 . . A 10 C H6 . 30282 2 24 . 1 1 10 10 C H41 H 1 8.236 0.000 . . . 4 . . A 10 C H41 . 30282 2 25 . 1 1 10 10 C H42 H 1 6.760 0.000 . . . 4 . . A 10 C H42 . 30282 2 26 . 1 1 11 11 A H1' H 1 6.018 0.000 . . . 1 . . A 11 A H1' . 30282 2 27 . 1 1 12 12 G H1 H 1 12.072 0.000 . . . 6 . . A 12 G H1 . 30282 2 28 . 1 1 13 13 G H1 H 1 13.384 0.000 . . . 8 . . A 13 G H1 . 30282 2 29 . 1 1 13 13 G H1' H 1 5.714 0.000 . . . 3 . . A 13 G H1' . 30282 2 30 . 1 1 13 13 G H8 H 1 7.270 0.000 . . . 2 . . A 13 G H8 . 30282 2 31 . 1 1 14 14 U H1' H 1 5.540 0.000 . . . 2 . . A 14 U H1' . 30282 2 32 . 1 1 14 14 U H3 H 1 14.586 0.000 . . . 4 . . A 14 U H3 . 30282 2 33 . 1 1 14 14 U H5 H 1 5.048 0.000 . . . 1 . . A 14 U H5 . 30282 2 34 . 1 1 14 14 U H6 H 1 7.721 0.000 . . . 1 . . A 14 U H6 . 30282 2 35 . 1 1 15 15 C H1' H 1 5.852 0.000 . . . 1 . . A 15 C H1' . 30282 2 36 . 1 1 15 15 C H5 H 1 5.654 0.000 . . . 3 . . A 15 C H5 . 30282 2 37 . 1 1 15 15 C H6 H 1 7.743 0.000 . . . 2 . . A 15 C H6 . 30282 2 38 . 1 1 15 15 C H41 H 1 8.470 0.000 . . . 4 . . A 15 C H41 . 30282 2 39 . 1 1 15 15 C H42 H 1 7.104 0.000 . . . 3 . . A 15 C H42 . 30282 2 stop_ save_