################################### # 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 17961 _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 1H-1H NOESY' . . . 17961 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 2 2 G H1 H 1 11.559 . . 1 . . . . 2 G H1 . 17961 1 2 . 1 1 4 4 A H2 H 1 7.039 . . 1 . . . . 4 A H2 . 17961 1 3 . 1 1 5 5 A H2 H 1 6.853 . . 1 . . . . 5 A H2 . 17961 1 4 . 1 1 6 6 U H3 H 1 13.106 . . 1 . . . . 6 U H3 . 17961 1 5 . 1 1 7 7 A H2 H 1 7.102 . . 1 . . . . 7 A H2 . 17961 1 6 . 1 1 15 15 G H1 H 1 11.608 . . 1 . . . . 15 G H1 . 17961 1 7 . 1 1 16 16 A H2 H 1 7.699 . . 1 . . . . 16 A H2 . 17961 1 8 . 1 1 17 17 U H3 H 1 14.096 . . 1 . . . . 17 U H3 . 17961 1 9 . 1 1 23 23 G H1 H 1 13.286 . . 1 . . . . 23 G H1 . 17961 1 10 . 1 1 24 24 U H3 H 1 14.313 . . 1 . . . . 24 U H3 . 17961 1 11 . 1 1 25 25 U H3 H 1 13.672 . . 1 . . . . 25 U H3 . 17961 1 12 . 1 1 30 30 U H3 H 1 13.546 . . 1 . . . . 30 U H3 . 17961 1 13 . 1 1 37 37 G H1 H 1 12.71 . . 1 . . . . 37 G H1 . 17961 1 14 . 1 1 41 41 G H1 H 1 12.426 . . 1 . . . . 41 G H1 . 17961 1 15 . 1 1 42 42 A H2 H 1 7.137 . . 1 . . . . 42 A H2 . 17961 1 16 . 1 1 43 43 A H2 H 1 7.753 . . 1 . . . . 43 A H2 . 17961 1 17 . 1 1 55 55 A H2 H 1 7.296 . . 1 . . . . 55 A H2 . 17961 1 18 . 1 1 56 56 G H1 H 1 12.447 . . 1 . . . . 56 G H1 . 17961 1 19 . 1 1 57 57 A H2 H 1 7.407 . . 1 . . . . 57 A H2 . 17961 1 20 . 1 1 58 58 G H1 H 1 12.567 . . 1 . . . . 58 G H1 . 17961 1 21 . 1 1 59 59 A H2 H 1 7.766 . . 1 . . . . 59 A H2 . 17961 1 22 . 1 1 60 60 U H3 H 1 14.065 . . 1 . . . . 60 U H3 . 17961 1 23 . 1 1 61 61 U H3 H 1 13.633 . . 1 . . . . 61 U H3 . 17961 1 24 . 1 1 62 62 U H3 H 1 11.755 . . 1 . . . . 62 U H3 . 17961 1 25 . 1 1 67 67 G H1 H 1 9.828 . . 1 . . . . 67 G H1 . 17961 1 26 . 1 1 68 68 G H1 H 1 12.758 . . 1 . . . . 68 G H1 . 17961 1 27 . 1 1 69 69 G H1 H 1 10.405 . . 1 . . . . 69 G H1 . 17961 1 28 . 1 1 70 70 A H2 H 1 7.279 . . 1 . . . . 70 A H2 . 17961 1 29 . 1 1 71 71 A H2 H 1 7.772 . . 1 . . . . 71 A H2 . 17961 1 30 . 1 1 72 72 U H3 H 1 14.147 . . 1 . . . . 72 U H3 . 17961 1 31 . 1 1 74 74 U H3 H 1 13.961 . . 1 . . . . 74 U H3 . 17961 1 32 . 1 1 76 76 U H3 H 1 13.881 . . 1 . . . . 76 U H3 . 17961 1 33 . 1 1 92 92 G H1 H 1 11.935 . . 1 . . . . 92 G H1 . 17961 1 34 . 1 1 93 93 A H2 H 1 7.609 . . 1 . . . . 93 A H2 . 17961 1 35 . 1 1 99 99 U H3 H 1 14.107 . . 1 . . . . 99 U H3 . 17961 1 36 . 1 1 103 103 G H1 H 1 12.595 . . 1 . . . . 103 G H1 . 17961 1 37 . 1 1 104 104 U H3 H 1 13.389 . . 1 . . . . 104 U H3 . 17961 1 38 . 1 1 105 105 A H2 H 1 6.511 . . 1 . . . . 105 A H2 . 17961 1 39 . 1 1 106 106 U H3 H 1 13.192 . . 1 . . . . 106 U H3 . 17961 1 40 . 1 1 108 108 U H3 H 1 13.385 . . 1 . . . . 108 U H3 . 17961 1 41 . 1 1 109 109 G H1 H 1 12.482 . . 1 . . . . 109 G H1 . 17961 1 42 . 1 1 110 110 U H3 H 1 12.028 . . 1 . . . . 110 U H3 . 17961 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 17961 _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 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 5 '2D 1H-15N TROSY-HMQC' . . . 17961 2 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'TROSY offset' 'all 1H' . . . 17961 2 'TROSY offset' 'all 15N' . . . 17961 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 2 2 G H1 H 1 11.54 . . 1 . . . . 2 G H1 . 17961 2 2 . 1 1 2 2 G N1 N 15 146.188 . . 1 . . . . 2 G N1 . 17961 2 3 . 1 1 6 6 U H3 H 1 13.044 . . 1 . . . . 6 U H3 . 17961 2 4 . 1 1 6 6 U N3 N 15 163.001 . . 1 . . . . 6 U N3 . 17961 2 5 . 1 1 15 15 G H1 H 1 11.692 . . 1 . . . . 15 G H1 . 17961 2 6 . 1 1 15 15 G N1 N 15 146.368 . . 1 . . . . 15 G N1 . 17961 2 7 . 1 1 20 20 G H1 H 1 13.292 . . 1 . . . . 20 G H1 . 17961 2 8 . 1 1 20 20 G N1 N 15 149.357 . . 1 . . . . 20 G N1 . 17961 2 9 . 1 1 23 23 G H1 H 1 13.332 . . 1 . . . . 23 G H1 . 17961 2 10 . 1 1 23 23 G N1 N 15 149.138 . . 1 . . . . 23 G N1 . 17961 2 11 . 1 1 24 24 U H3 H 1 14.259 . . 1 . . . . 24 U H3 . 17961 2 12 . 1 1 24 24 U N3 N 15 163.102 . . 1 . . . . 24 U N3 . 17961 2 13 . 1 1 25 25 U H3 H 1 13.686 . . 1 . . . . 25 U H3 . 17961 2 14 . 1 1 25 25 U N3 N 15 163.325 . . 1 . . . . 25 U N3 . 17961 2 15 . 1 1 30 30 U H3 H 1 13.537 . . 1 . . . . 30 U H3 . 17961 2 16 . 1 1 30 30 U N3 N 15 162.722 . . 1 . . . . 30 U N3 . 17961 2 17 . 1 1 31 31 G H1 H 1 10.741 . . 1 . . . . 31 G H1 . 17961 2 18 . 1 1 31 31 G N1 N 15 146.76 . . 1 . . . . 31 G N1 . 17961 2 19 . 1 1 37 37 G H1 H 1 12.652 . . 1 . . . . 37 G H1 . 17961 2 20 . 1 1 37 37 G N1 N 15 147.68 . . 1 . . . . 37 G N1 . 17961 2 21 . 1 1 41 41 G H1 H 1 12.409 . . 1 . . . . 41 G H1 . 17961 2 22 . 1 1 41 41 G N1 N 15 147.54 . . 1 . . . . 41 G N1 . 17961 2 23 . 1 1 56 56 G N1 N 15 147.852 . . 1 . . . . 56 G N1 . 17961 2 24 . 1 1 58 58 G H1 H 1 12.517 . . 1 . . . . 58 G H1 . 17961 2 25 . 1 1 58 58 G N1 N 15 147.404 . . 1 . . . . 58 G N1 . 17961 2 26 . 1 1 60 60 U H3 H 1 14.103 . . 1 . . . . 60 U H3 . 17961 2 27 . 1 1 60 60 U N3 N 15 162.944 . . 1 . . . . 60 U N3 . 17961 2 28 . 1 1 61 61 U H3 H 1 13.623 . . 1 . . . . 61 U H3 . 17961 2 29 . 1 1 61 61 U N3 N 15 163.926 . . 1 . . . . 61 U N3 . 17961 2 30 . 1 1 62 62 U H3 H 1 11.754 . . 1 . . . . 62 U H3 . 17961 2 31 . 1 1 62 62 U N3 N 15 160.428 . . 1 . . . . 62 U N3 . 17961 2 32 . 1 1 64 64 U H3 H 1 12.234 . . 1 . . . . 64 U H3 . 17961 2 33 . 1 1 64 64 U N3 N 15 159.389 . . 1 . . . . 64 U N3 . 17961 2 34 . 1 1 67 67 G H1 H 1 9.802 . . 1 . . . . 67 G H1 . 17961 2 35 . 1 1 67 67 G N1 N 15 143.867 . . 1 . . . . 67 G N1 . 17961 2 36 . 1 1 68 68 G H1 H 1 12.793 . . 1 . . . . 68 G H1 . 17961 2 37 . 1 1 68 68 G N1 N 15 148.531 . . 1 . . . . 68 G N1 . 17961 2 38 . 1 1 69 69 G H1 H 1 10.417 . . 1 . . . . 69 G H1 . 17961 2 39 . 1 1 69 69 G N1 N 15 143.449 . . 1 . . . . 69 G N1 . 17961 2 40 . 1 1 72 72 U H3 H 1 14.107 . . 1 . . . . 72 U H3 . 17961 2 41 . 1 1 72 72 U N3 N 15 163.011 . . 1 . . . . 72 U N3 . 17961 2 42 . 1 1 74 74 U H3 H 1 13.923 . . 1 . . . . 74 U H3 . 17961 2 43 . 1 1 74 74 U N3 N 15 162.969 . . 1 . . . . 74 U N3 . 17961 2 44 . 1 1 76 76 U H3 H 1 13.863 . . 1 . . . . 76 U H3 . 17961 2 45 . 1 1 76 76 U N3 N 15 162.849 . . 1 . . . . 76 U N3 . 17961 2 46 . 1 1 87 87 G H1 H 1 13.425 . . 1 . . . . 87 G H1 . 17961 2 47 . 1 1 87 87 G N1 N 15 148.915 . . 1 . . . . 87 G N1 . 17961 2 48 . 1 1 103 103 G H1 H 1 12.555 . . 1 . . . . 103 G H1 . 17961 2 49 . 1 1 103 103 G N1 N 15 148.511 . . 1 . . . . 103 G N1 . 17961 2 50 . 1 1 104 104 U H3 H 1 13.366 . . 1 . . . . 104 U H3 . 17961 2 51 . 1 1 104 104 U N3 N 15 162.403 . . 1 . . . . 104 U N3 . 17961 2 52 . 1 1 106 106 U H3 H 1 13.175 . . 1 . . . . 106 U H3 . 17961 2 53 . 1 1 106 106 U N3 N 15 163.29 . . 1 . . . . 106 U N3 . 17961 2 54 . 1 1 108 108 U H3 H 1 13.345 . . 1 . . . . 108 U H3 . 17961 2 55 . 1 1 108 108 U N3 N 15 161.428 . . 1 . . . . 108 U N3 . 17961 2 56 . 1 1 110 110 U H3 H 1 11.931 . . 1 . . . . 110 U H3 . 17961 2 57 . 1 1 110 110 U N3 N 15 159.108 . . 1 . . . . 110 U N3 . 17961 2 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 17961 _Assigned_chem_shift_list.ID 3 _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 3 '2D 1H-1H NOESY' . . . 17961 3 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 2 2 G H1 H 1 11.594 0.042 . 1 . . . . 2 G H1 . 17961 3 2 . 1 1 4 4 A H2 H 1 7.1 0.061 . 1 . . . . 4 A H2 . 17961 3 3 . 1 1 5 5 A H2 H 1 6.924 0.071 . 1 . . . . 5 A H2 . 17961 3 4 . 1 1 6 6 U H3 H 1 13.433 0.232 . 1 . . . . 6 U H3 . 17961 3 5 . 1 1 7 7 A H2 H 1 7.389 0.286 . 1 . . . . 7 A H2 . 17961 3 6 . 1 1 15 15 G H1 H 1 11.711 0.103 . 1 . . . . 15 G H1 . 17961 3 7 . 1 1 16 16 A H2 H 1 7.699 0 . 1 . . . . 16 A H2 . 17961 3 8 . 1 1 17 17 U H3 H 1 14.105 0.018 . 1 . . . . 17 U H3 . 17961 3 9 . 1 1 23 23 G H1 H 1 13.356 0.049 . 1 . . . . 23 G H1 . 17961 3 10 . 1 1 24 24 U H3 H 1 14.375 0.063 . 1 . . . . 24 U H3 . 17961 3 11 . 1 1 25 25 U H3 H 1 13.75 0.078 . 1 . . . . 25 U H3 . 17961 3 12 . 1 1 30 30 U H3 H 1 13.783 0.167 . 1 . . . . 30 U H3 . 17961 3 13 . 1 1 36 36 A H2 H 1 7.717 0 . 1 . . . . 36 A H2 . 17961 3 14 . 1 1 37 37 G H1 H 1 12.794 0.061 . 1 . . . . 37 G H1 . 17961 3 15 . 1 1 38 38 G H1 H 1 12.562 0 . 1 . . . . 38 G H1 . 17961 3 16 . 1 1 41 41 G H1 H 1 12.49 0.064 . 1 . . . . 41 G H1 . 17961 3 17 . 1 1 42 42 A H2 H 1 7.189 0.052 . 1 . . . . 42 A H2 . 17961 3 18 . 1 1 43 43 A H2 H 1 7.793 0.039 . 1 . . . . 43 A H2 . 17961 3 19 . 1 1 55 55 A H2 H 1 7.296 0 . 1 . . . . 55 A H2 . 17961 3 20 . 1 1 56 56 G H1 H 1 12.521 0.074 . 1 . . . . 56 G H1 . 17961 3 21 . 1 1 57 57 A H2 H 1 7.456 0.049 . 1 . . . . 57 A H2 . 17961 3 22 . 1 1 58 58 G H1 H 1 12.629 0.063 . 1 . . . . 58 G H1 . 17961 3 23 . 1 1 59 59 A H2 H 1 7.819 0.052 . 1 . . . . 59 A H2 . 17961 3 24 . 1 1 60 60 U H3 H 1 14.115 0.051 . 1 . . . . 60 U H3 . 17961 3 25 . 1 1 61 61 U H3 H 1 13.706 0.073 . 1 . . . . 61 U H3 . 17961 3 26 . 1 1 62 62 U H3 H 1 11.82 0.065 . 1 . . . . 62 U H3 . 17961 3 27 . 1 1 67 67 G H1 H 1 9.874 0.046 . 1 . . . . 67 G H1 . 17961 3 28 . 1 1 68 68 G H1 H 1 12.831 0.073 . 1 . . . . 68 G H1 . 17961 3 29 . 1 1 69 69 G H1 H 1 10.455 0.05 . 1 . . . . 69 G H1 . 17961 3 30 . 1 1 70 70 A H2 H 1 7.322 0.043 . 1 . . . . 70 A H2 . 17961 3 31 . 1 1 71 71 A H2 H 1 7.818 0.046 . 1 . . . . 71 A H2 . 17961 3 32 . 1 1 72 72 U H3 H 1 14.192 0.046 . 1 . . . . 72 U H3 . 17961 3 33 . 1 1 74 74 U H3 H 1 14.029 0.068 . 1 . . . . 74 U H3 . 17961 3 34 . 1 1 76 76 U H3 H 1 13.925 0.065 . 1 . . . . 76 U H3 . 17961 3 35 . 1 1 87 87 G H1 H 1 12.425 0 . 1 . . . . 87 G H1 . 17961 3 36 . 1 1 92 92 G H1 H 1 11.935 0 . 1 . . . . 92 G H1 . 17961 3 37 . 1 1 93 93 A H2 H 1 7.678 0.07 . 1 . . . . 93 A H2 . 17961 3 38 . 1 1 94 94 U H3 H 1 14.121 0.021 . 1 . . . . 94 U H3 . 17961 3 39 . 1 1 103 103 G H1 H 1 12.666 0.07 . 1 . . . . 103 G H1 . 17961 3 40 . 1 1 104 104 U H3 H 1 13.477 0.097 . 1 . . . . 104 U H3 . 17961 3 41 . 1 1 105 105 A H2 H 1 6.834 0.323 . 1 . . . . 105 A H2 . 17961 3 42 . 1 1 106 106 U H3 H 1 13.243 0.044 . 1 . . . . 106 U H3 . 17961 3 43 . 1 1 108 108 U H3 H 1 13.443 0.061 . 1 . . . . 108 U H3 . 17961 3 44 . 1 1 109 109 G H1 H 1 12.537 0.06 . 1 . . . . 109 G H1 . 17961 3 45 . 1 1 110 110 U H3 H 1 12.046 0.02 . 1 . . . . 110 U H3 . 17961 3 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_4 _Assigned_chem_shift_list.Entry_ID 17961 _Assigned_chem_shift_list.ID 4 _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 6 '2D 1H-15N TROSY-HMQC' . . . 17961 4 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'TROSY offset' 'all 1H' . . . 17961 4 'TROSY offset' 'all 15N' . . . 17961 4 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 2 2 G H1 H 1 11.564 . . 1 . . . . 2 G H1 . 17961 4 2 . 1 1 2 2 G N1 N 15 145.956 . . 1 . . . . 2 G N1 . 17961 4 3 . 1 1 6 6 U H3 H 1 13.19 . . 1 . . . . 6 U H3 . 17961 4 4 . 1 1 6 6 U N3 N 15 161.622 . . 1 . . . . 6 U N3 . 17961 4 5 . 1 1 15 15 G H1 H 1 11.681 . . 1 . . . . 15 G H1 . 17961 4 6 . 1 1 15 15 G N1 N 15 146.629 . . 1 . . . . 15 G N1 . 17961 4 7 . 1 1 23 23 G H1 H 1 13.426 . . 1 . . . . 23 G H1 . 17961 4 8 . 1 1 23 23 G N1 N 15 148.956 . . 1 . . . . 23 G N1 . 17961 4 9 . 1 1 24 24 U H3 H 1 14.373 . . 1 . . . . 24 U H3 . 17961 4 10 . 1 1 24 24 U N3 N 15 163.121 . . 1 . . . . 24 U N3 . 17961 4 11 . 1 1 25 25 U H3 H 1 13.73 . . 1 . . . . 25 U H3 . 17961 4 12 . 1 1 25 25 U N3 N 15 163.069 . . 1 . . . . 25 U N3 . 17961 4 13 . 1 1 30 30 U H3 H 1 13.884 . . 1 . . . . 30 U H3 . 17961 4 14 . 1 1 30 30 U N3 N 15 162.771 . . 1 . . . . 30 U N3 . 17961 4 15 . 1 1 37 37 G H1 H 1 12.791 . . 1 . . . . 37 G H1 . 17961 4 16 . 1 1 37 37 G N1 N 15 147.557 . . 1 . . . . 37 G N1 . 17961 4 17 . 1 1 41 41 G H1 H 1 12.457 . . 1 . . . . 41 G H1 . 17961 4 18 . 1 1 41 41 G N1 N 15 147.775 . . 1 . . . . 41 G N1 . 17961 4 19 . 1 1 56 56 G H1 H 1 12.514 . . 1 . . . . 56 G H1 . 17961 4 20 . 1 1 56 56 G N1 N 15 147.258 . . 1 . . . . 56 G N1 . 17961 4 21 . 1 1 58 58 G H1 H 1 12.598 . . 1 . . . . 58 G H1 . 17961 4 22 . 1 1 58 58 G N1 N 15 147.29 . . 1 . . . . 58 G N1 . 17961 4 23 . 1 1 60 60 U H3 H 1 14.105 . . 1 . . . . 60 U H3 . 17961 4 24 . 1 1 60 60 U N3 N 15 163.026 . . 1 . . . . 60 U N3 . 17961 4 25 . 1 1 61 61 U H3 H 1 13.684 . . 1 . . . . 61 U H3 . 17961 4 26 . 1 1 61 61 U N3 N 15 162.671 . . 1 . . . . 61 U N3 . 17961 4 27 . 1 1 62 62 U H3 H 1 11.784 . . 1 . . . . 62 U H3 . 17961 4 28 . 1 1 62 62 U N3 N 15 160.541 . . 1 . . . . 62 U N3 . 17961 4 29 . 1 1 64 64 U H3 H 1 12.144 . . 1 . . . . 64 U H3 . 17961 4 30 . 1 1 64 64 U N3 N 15 159.29 . . 1 . . . . 64 U N3 . 17961 4 31 . 1 1 67 67 G H1 H 1 9.821 . . 1 . . . . 67 G H1 . 17961 4 32 . 1 1 67 67 G N1 N 15 143.939 . . 1 . . . . 67 G N1 . 17961 4 33 . 1 1 68 68 G H1 H 1 12.854 . . 1 . . . . 68 G H1 . 17961 4 34 . 1 1 68 68 G N1 N 15 148.552 . . 1 . . . . 68 G N1 . 17961 4 35 . 1 1 69 69 G H1 H 1 10.419 . . 1 . . . . 69 G H1 . 17961 4 36 . 1 1 69 69 G N1 N 15 143.456 . . 1 . . . . 69 G N1 . 17961 4 37 . 1 1 72 72 U H3 H 1 14.153 . . 1 . . . . 72 U H3 . 17961 4 38 . 1 1 72 72 U N3 N 15 163.109 . . 1 . . . . 72 U N3 . 17961 4 39 . 1 1 74 74 U H3 H 1 14.055 . . 1 . . . . 74 U H3 . 17961 4 40 . 1 1 74 74 U N3 N 15 162.97 . . 1 . . . . 74 U N3 . 17961 4 41 . 1 1 76 76 U H3 H 1 14.015 . . 1 . . . . 76 U H3 . 17961 4 42 . 1 1 76 76 U N3 N 15 163.055 . . 1 . . . . 76 U N3 . 17961 4 43 . 1 1 103 103 G H1 H 1 12.698 . . 1 . . . . 103 G H1 . 17961 4 44 . 1 1 103 103 G N1 N 15 148.518 . . 1 . . . . 103 G N1 . 17961 4 45 . 1 1 106 106 U H3 H 1 13.205 . . 1 . . . . 106 U H3 . 17961 4 46 . 1 1 106 106 U N3 N 15 163.389 . . 1 . . . . 106 U N3 . 17961 4 47 . 1 1 108 108 U H3 H 1 13.383 . . 1 . . . . 108 U H3 . 17961 4 48 . 1 1 108 108 U N3 N 15 162.439 . . 1 . . . . 108 U N3 . 17961 4 49 . 1 1 110 110 U H3 H 1 11.896 . . 1 . . . . 110 U H3 . 17961 4 50 . 1 1 110 110 U N3 N 15 159.111 . . 1 . . . . 110 U N3 . 17961 4 stop_ save_