################################### # 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 30697 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 'D2O 2D 1H-1H NOESY' . . . 30697 1 2 'H2O 2D 1H-1H NOESY' . . . 30697 1 3 'D2O 2D DQF-COSY' . . . 30697 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 C H1' H 1 5.609 0.003 . . . . . . A 1 C H1' . 30697 1 2 . 1 . 1 1 1 C H2' H 1 4.471 0.001 . . . . . . A 1 C H2' . 30697 1 3 . 1 . 1 1 1 C H3' H 1 4.561 0.002 . . . . . . A 1 C H3' . 30697 1 4 . 1 . 1 1 1 C H5 H 1 6.091 0.002 . . . . . . A 1 C H5 . 30697 1 5 . 1 . 1 1 1 C H6 H 1 8.205 0.001 . . . . . . A 1 C H6 . 30697 1 6 . 1 . 1 2 2 C H1' H 1 5.680 0.002 . . . . . . A 2 C H1' . 30697 1 7 . 1 . 1 2 2 C H2' H 1 4.689 0.002 . . . . . . A 2 C H2' . 30697 1 8 . 1 . 1 2 2 C H5 H 1 5.675 0.000 . . . . . . A 2 C H5 . 30697 1 9 . 1 . 1 2 2 C H6 H 1 8.049 0.002 . . . . . . A 2 C H6 . 30697 1 10 . 1 . 1 3 3 G H1' H 1 5.806 0.004 . . . . . . A 3 G H1' . 30697 1 11 . 1 . 1 3 3 G H2' H 1 4.642 0.000 . . . . . . A 3 G H2' . 30697 1 12 . 1 . 1 3 3 G H8 H 1 7.701 0.002 . . . . . . A 3 G H8 . 30697 1 13 . 1 . 1 4 4 G H1' H 1 5.804 0.003 . . . . . . A 4 G H1' . 30697 1 14 . 1 . 1 4 4 G H2' H 1 4.623 0.009 . . . . . . A 4 G H2' . 30697 1 15 . 1 . 1 4 4 G H3' H 1 4.515 0.000 . . . . . . A 4 G H3' . 30697 1 16 . 1 . 1 4 4 G H8 H 1 7.310 0.001 . . . . . . A 4 G H8 . 30697 1 17 . 1 . 1 5 5 C H1' H 1 5.655 0.003 . . . . . . A 5 C H1' . 30697 1 18 . 1 . 1 5 5 C H2' H 1 4.613 0.003 . . . . . . A 5 C H2' . 30697 1 19 . 1 . 1 5 5 C H3' H 1 4.222 0.003 . . . . . . A 5 C H3' . 30697 1 20 . 1 . 1 5 5 C H5 H 1 5.395 0.002 . . . . . . A 5 C H5 . 30697 1 21 . 1 . 1 5 5 C H6 H 1 7.546 0.001 . . . . . . A 5 C H6 . 30697 1 22 . 1 . 1 6 6 A H1' H 1 6.082 0.001 . . . . . . A 6 A H1' . 30697 1 23 . 1 . 1 6 6 A H2' H 1 4.532 0.001 . . . . . . A 6 A H2' . 30697 1 24 . 1 . 1 6 6 A H3' H 1 4.657 0.000 . . . . . . A 6 A H3' . 30697 1 25 . 1 . 1 6 6 A H8 H 1 8.327 0.003 . . . . . . A 6 A H8 . 30697 1 26 . 1 . 1 7 7 G H1' H 1 5.719 0.002 . . . . . . A 7 G H1' . 30697 1 27 . 1 . 1 7 7 G H2' H 1 4.696 0.001 . . . . . . A 7 G H2' . 30697 1 28 . 1 . 1 7 7 G H3' H 1 4.564 0.006 . . . . . . A 7 G H3' . 30697 1 29 . 1 . 1 7 7 G H8 H 1 7.792 0.002 . . . . . . A 7 G H8 . 30697 1 30 . 1 . 1 8 8 U H1' H 1 5.639 0.009 . . . . . . A 8 U H1' . 30697 1 31 . 1 . 1 8 8 U H2' H 1 4.739 0.001 . . . . . . A 8 U H2' . 30697 1 32 . 1 . 1 8 8 U H3' H 1 4.585 0.000 . . . . . . A 8 U H3' . 30697 1 33 . 1 . 1 8 8 U H5 H 1 5.100 0.002 . . . . . . A 8 U H5 . 30697 1 34 . 1 . 1 8 8 U H6 H 1 7.822 0.004 . . . . . . A 8 U H6 . 30697 1 35 . 1 . 1 9 9 G H1' H 1 5.855 0.002 . . . . . . A 9 G H1' . 30697 1 36 . 1 . 1 9 9 G H2' H 1 4.503 0.004 . . . . . . A 9 G H2' . 30697 1 37 . 1 . 1 9 9 G H3' H 1 4.544 0.000 . . . . . . A 9 G H3' . 30697 1 38 . 1 . 1 9 9 G H8 H 1 7.744 0.002 . . . . . . A 9 G H8 . 30697 1 39 . 1 . 1 10 10 U H1' H 1 5.502 0.008 . . . . . . A 10 U H1' . 30697 1 40 . 1 . 1 10 10 U H2' H 1 4.363 0.002 . . . . . . A 10 U H2' . 30697 1 41 . 1 . 1 10 10 U H3' H 1 4.505 0.000 . . . . . . A 10 U H3' . 30697 1 42 . 1 . 1 10 10 U H5 H 1 5.172 0.001 . . . . . . A 10 U H5 . 30697 1 43 . 1 . 1 10 10 U H6 H 1 7.715 0.002 . . . . . . A 10 U H6 . 30697 1 44 . 1 . 1 11 11 G H1' H 1 5.909 0.002 . . . . . . A 11 G H1' . 30697 1 45 . 1 . 1 11 11 G H2' H 1 4.084 0.001 . . . . . . A 11 G H2' . 30697 1 46 . 1 . 1 11 11 G H3' H 1 4.343 0.000 . . . . . . A 11 G H3' . 30697 1 47 . 1 . 1 11 11 G H8 H 1 7.724 0.002 . . . . . . A 11 G H8 . 30697 1 48 . 2 . 2 1 1 C H1' H 1 5.542 0.006 . . . . . . B 12 C H1' . 30697 1 49 . 2 . 2 1 1 C H2' H 1 4.529 0.002 . . . . . . B 12 C H2' . 30697 1 50 . 2 . 2 1 1 C H3' H 1 4.629 0.004 . . . . . . B 12 C H3' . 30697 1 51 . 2 . 2 1 1 C H5 H 1 6.043 0.000 . . . . . . B 12 C H5 . 30697 1 52 . 2 . 2 1 1 C H6 H 1 8.167 0.001 . . . . . . B 12 C H6 . 30697 1 53 . 2 . 2 2 2 A H1' H 1 6.035 0.002 . . . . . . B 13 A H1' . 30697 1 54 . 2 . 2 2 2 A H2 H 1 7.599 0.001 . . . . . . B 13 A H2 . 30697 1 55 . 2 . 2 2 2 A H2' H 1 4.591 0.004 . . . . . . B 13 A H2' . 30697 1 56 . 2 . 2 2 2 A H3' H 1 4.895 0.003 . . . . . . B 13 A H3' . 30697 1 57 . 2 . 2 2 2 A H8 H 1 8.345 0.002 . . . . . . B 13 A H8 . 30697 1 58 . 2 . 2 3 3 C H1' H 1 5.478 0.009 . . . . . . B 14 C H1' . 30697 1 59 . 2 . 2 3 3 C H2' H 1 4.312 0.001 . . . . . . B 14 C H2' . 30697 1 60 . 2 . 2 3 3 C H3' H 1 4.589 0.003 . . . . . . B 14 C H3' . 30697 1 61 . 2 . 2 3 3 C H5 H 1 5.297 0.002 . . . . . . B 14 C H5 . 30697 1 62 . 2 . 2 3 3 C H6 H 1 7.705 0.003 . . . . . . B 14 C H6 . 30697 1 63 . 2 . 2 4 4 A H1' H 1 5.975 0.005 . . . . . . B 15 A H1' . 30697 1 64 . 2 . 2 4 4 A H2 H 1 7.483 0.002 . . . . . . B 15 A H2 . 30697 1 65 . 2 . 2 4 4 A H2' H 1 4.534 0.000 . . . . . . B 15 A H2' . 30697 1 66 . 2 . 2 4 4 A H3' H 1 4.441 0.004 . . . . . . B 15 A H3' . 30697 1 67 . 2 . 2 4 4 A H8 H 1 8.077 0.002 . . . . . . B 15 A H8 . 30697 1 68 . 2 . 2 5 5 C H1' H 1 5.485 0.006 . . . . . . B 16 C H1' . 30697 1 69 . 2 . 2 5 5 C H2' H 1 4.320 0.002 . . . . . . B 16 C H2' . 30697 1 70 . 2 . 2 5 5 C H3' H 1 4.436 0.005 . . . . . . B 16 C H3' . 30697 1 71 . 2 . 2 5 5 C H5 H 1 5.340 0.004 . . . . . . B 16 C H5 . 30697 1 72 . 2 . 2 5 5 C H6 H 1 7.406 0.002 . . . . . . B 16 C H6 . 30697 1 73 . 2 . 2 6 6 G H1' H 1 5.712 0.002 . . . . . . B 17 G H1' . 30697 1 74 . 2 . 2 6 6 G H2' H 1 4.615 0.001 . . . . . . B 17 G H2' . 30697 1 75 . 2 . 2 6 6 G H3' H 1 4.505 0.001 . . . . . . B 17 G H3' . 30697 1 76 . 2 . 2 6 6 G H8 H 1 7.593 0.004 . . . . . . B 17 G H8 . 30697 1 77 . 2 . 2 7 7 U H1' H 1 5.425 0.007 . . . . . . B 18 U H1' . 30697 1 78 . 2 . 2 7 7 U H2' H 1 4.109 0.001 . . . . . . B 18 U H2' . 30697 1 79 . 2 . 2 7 7 U H3' H 1 4.567 0.007 . . . . . . B 18 U H3' . 30697 1 80 . 2 . 2 7 7 U H5 H 1 5.516 0.002 . . . . . . B 18 U H5 . 30697 1 81 . 2 . 2 7 7 U H6 H 1 7.908 0.002 . . . . . . B 18 U H6 . 30697 1 82 . 2 . 2 8 8 C H1' H 1 5.660 0.002 . . . . . . B 19 C H1' . 30697 1 83 . 2 . 2 8 8 C H2' H 1 4.568 0.001 . . . . . . B 19 C H2' . 30697 1 84 . 2 . 2 8 8 C H3' H 1 4.380 0.000 . . . . . . B 19 C H3' . 30697 1 85 . 2 . 2 8 8 C H5 H 1 5.634 0.001 . . . . . . B 19 C H5 . 30697 1 86 . 2 . 2 8 8 C H6 H 1 8.002 0.004 . . . . . . B 19 C H6 . 30697 1 87 . 2 . 2 9 9 G H1' H 1 5.653 0.005 . . . . . . B 20 G H1' . 30697 1 88 . 2 . 2 9 9 G H2' H 1 4.571 0.002 . . . . . . B 20 G H2' . 30697 1 89 . 2 . 2 9 9 G H3' H 1 4.495 0.000 . . . . . . B 20 G H3' . 30697 1 90 . 2 . 2 9 9 G H8 H 1 7.492 0.003 . . . . . . B 20 G H8 . 30697 1 91 . 2 . 2 10 10 G H1' H 1 5.868 0.007 . . . . . . B 21 G H1' . 30697 1 92 . 2 . 2 10 10 G H2' H 1 4.064 0.001 . . . . . . B 21 G H2' . 30697 1 93 . 2 . 2 10 10 G H8 H 1 7.378 0.001 . . . . . . B 21 G H8 . 30697 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 30697 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _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 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 'D2O 2D 1H-1H NOESY' . . . 30697 2 2 'H2O 2D 1H-1H NOESY' . . . 30697 2 3 'D2O 2D DQF-COSY' . . . 30697 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 C H41 H 1 7.278 0.003 . . . . . . A 1 C H41 . 30697 2 2 . 1 . 1 1 1 C H42 H 1 8.306 0.001 . . . . . . A 1 C H42 . 30697 2 3 . 1 . 1 2 2 C H41 H 1 6.958 0.005 . . . . . . A 2 C H41 . 30697 2 4 . 1 . 1 2 2 C H42 H 1 8.521 0.002 . . . . . . A 2 C H42 . 30697 2 5 . 1 . 1 3 3 G H1 H 1 12.487 0.006 . . . . . . A 3 G H1 . 30697 2 6 . 1 . 1 4 4 G H1 H 1 12.284 0.002 . . . . . . A 4 G H1 . 30697 2 7 . 1 . 1 5 5 C H41 H 1 6.878 0.008 . . . . . . A 5 C H41 . 30697 2 8 . 1 . 1 5 5 C H42 H 1 8.369 0.006 . . . . . . A 5 C H42 . 30697 2 9 . 1 . 1 7 7 G H1 H 1 12.791 0.002 . . . . . . A 7 G H1 . 30697 2 10 . 1 . 1 8 8 U H3 H 1 13.676 0.004 . . . . . . A 8 U H3 . 30697 2 11 . 1 . 1 9 9 G H1 H 1 12.659 0.003 . . . . . . A 9 G H1 . 30697 2 12 . 1 . 1 10 10 U H3 H 1 14.074 0.000 . . . . . . A 10 U H3 . 30697 2 13 . 2 . 2 2 2 A H61 H 1 6.205 0.000 . . . . . . B 13 A H61 . 30697 2 14 . 2 . 2 3 3 C H41 H 1 6.930 0.003 . . . . . . B 14 C H41 . 30697 2 15 . 2 . 2 3 3 C H42 H 1 8.323 0.003 . . . . . . B 14 C H42 . 30697 2 16 . 2 . 2 4 4 A H61 H 1 6.200 0.004 . . . . . . B 15 A H61 . 30697 2 17 . 2 . 2 4 4 A H62 H 1 8.117 0.004 . . . . . . B 15 A H62 . 30697 2 18 . 2 . 2 5 5 C H41 H 1 6.897 0.009 . . . . . . B 16 C H41 . 30697 2 19 . 2 . 2 5 5 C H42 H 1 8.127 0.004 . . . . . . B 16 C H42 . 30697 2 20 . 2 . 2 6 6 G H1 H 1 13.035 0.002 . . . . . . B 17 G H1 . 30697 2 21 . 2 . 2 7 7 U H3 H 1 11.567 0.003 . . . . . . B 18 U H3 . 30697 2 22 . 2 . 2 8 8 C H41 H 1 6.756 0.003 . . . . . . B 19 C H41 . 30697 2 23 . 2 . 2 8 8 C H42 H 1 8.388 0.003 . . . . . . B 19 C H42 . 30697 2 24 . 2 . 2 9 9 G H1 H 1 12.707 0.004 . . . . . . B 20 G H1 . 30697 2 25 . 2 . 2 10 10 G H1 H 1 13.457 0.002 . . . . . . B 21 G H1 . 30697 2 stop_ save_