################################### # 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 53270 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name HNCA _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 '3D HNCA' . . . 53270 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53270 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 3 3 LYS H H 1 8.389 0.02 . 1 . . . . . 1080 LYS H . 53270 1 2 . 1 . 1 3 3 LYS CA C 13 56.862 0.30 . 1 . . . . . 1080 LYS CA . 53270 1 3 . 1 . 1 3 3 LYS N N 15 122.005 0.30 . 1 . . . . . 1080 LYS N . 53270 1 4 . 1 . 1 4 4 TYR H H 1 8.107 0.02 . 1 . . . . . 1081 TYR H . 53270 1 5 . 1 . 1 4 4 TYR CA C 13 57.661 0.30 . 1 . . . . . 1081 TYR CA . 53270 1 6 . 1 . 1 4 4 TYR N N 15 119.891 0.30 . 1 . . . . . 1081 TYR N . 53270 1 7 . 1 . 1 5 5 LYS H H 1 8.051 0.02 . 1 . . . . . 1082 LYS H . 53270 1 8 . 1 . 1 5 5 LYS CA C 13 56.084 0.30 . 1 . . . . . 1082 LYS CA . 53270 1 9 . 1 . 1 5 5 LYS N N 15 122.663 0.30 . 1 . . . . . 1082 LYS N . 53270 1 10 . 1 . 1 6 6 VAL H H 1 8.017 0.02 . 1 . . . . . 1083 VAL H . 53270 1 11 . 1 . 1 6 6 VAL CA C 13 62.073 0.30 . 1 . . . . . 1083 VAL CA . 53270 1 12 . 1 . 1 6 6 VAL N N 15 120.387 0.30 . 1 . . . . . 1083 VAL N . 53270 1 13 . 1 . 1 9 9 PRO CA C 13 65.022 0.30 . 1 . . . . . 1086 PRO CA . 53270 1 14 . 1 . 1 10 10 THR H H 1 7.973 0.02 . 1 . . . . . 1087 THR H . 53270 1 15 . 1 . 1 10 10 THR CA C 13 66.883 0.30 . 1 . . . . . 1087 THR CA . 53270 1 16 . 1 . 1 10 10 THR N N 15 114.473 0.30 . 1 . . . . . 1087 THR N . 53270 1 17 . 1 . 1 11 11 ALA H H 1 8.152 0.02 . 1 . . . . . 1088 ALA H . 53270 1 18 . 1 . 1 11 11 ALA CA C 13 55.523 0.30 . 1 . . . . . 1088 ALA CA . 53270 1 19 . 1 . 1 11 11 ALA N N 15 122.843 0.30 . 1 . . . . . 1088 ALA N . 53270 1 20 . 1 . 1 12 12 LEU H H 1 7.851 0.02 . 1 . . . . . 1089 LEU H . 53270 1 21 . 1 . 1 12 12 LEU CA C 13 57.907 0.30 . 1 . . . . . 1089 LEU CA . 53270 1 22 . 1 . 1 12 12 LEU N N 15 116.811 0.30 . 1 . . . . . 1089 LEU N . 53270 1 23 . 1 . 1 13 13 ILE H H 1 8.317 0.02 . 1 . . . . . 1090 ILE H . 53270 1 24 . 1 . 1 13 13 ILE CA C 13 65.274 0.30 . 1 . . . . . 1090 ILE CA . 53270 1 25 . 1 . 1 13 13 ILE N N 15 120.927 0.30 . 1 . . . . . 1090 ILE N . 53270 1 26 . 1 . 1 14 14 VAL H H 1 8.728 0.02 . 1 . . . . . 1091 VAL H . 53270 1 27 . 1 . 1 14 14 VAL CA C 13 67.224 0.30 . 1 . . . . . 1091 VAL CA . 53270 1 28 . 1 . 1 14 14 VAL N N 15 121.353 0.30 . 1 . . . . . 1091 VAL N . 53270 1 29 . 1 . 1 15 15 GLY H H 1 8.842 0.02 . 1 . . . . . 1092 GLY H . 53270 1 30 . 1 . 1 15 15 GLY CA C 13 47.466 0.30 . 1 . . . . . 1092 GLY CA . 53270 1 31 . 1 . 1 15 15 GLY N N 15 106.261 0.30 . 1 . . . . . 1092 GLY N . 53270 1 32 . 1 . 1 16 16 SER H H 1 8.255 0.02 . 1 . . . . . 1093 SER H . 53270 1 33 . 1 . 1 16 16 SER CA C 13 62.816 0.30 . 1 . . . . . 1093 SER CA . 53270 1 34 . 1 . 1 16 16 SER N N 15 115.838 0.30 . 1 . . . . . 1093 SER N . 53270 1 35 . 1 . 1 17 17 SER H H 1 7.989 0.02 . 1 . . . . . 1094 SER H . 53270 1 36 . 1 . 1 17 17 SER CA C 13 62.981 0.30 . 1 . . . . . 1094 SER CA . 53270 1 37 . 1 . 1 17 17 SER N N 15 117.968 0.30 . 1 . . . . . 1094 SER N . 53270 1 38 . 1 . 1 18 18 ILE H H 1 8.157 0.02 . 1 . . . . . 1095 ILE H . 53270 1 39 . 1 . 1 18 18 ILE CA C 13 65.171 0.30 . 1 . . . . . 1095 ILE CA . 53270 1 40 . 1 . 1 18 18 ILE N N 15 120.428 0.30 . 1 . . . . . 1095 ILE N . 53270 1 41 . 1 . 1 19 19 GLY H H 1 8.503 0.02 . 1 . . . . . 1096 GLY H . 53270 1 42 . 1 . 1 19 19 GLY CA C 13 47.565 0.30 . 1 . . . . . 1096 GLY CA . 53270 1 43 . 1 . 1 19 19 GLY N N 15 106.066 0.30 . 1 . . . . . 1096 GLY N . 53270 1 44 . 1 . 1 20 20 GLY H H 1 8.595 0.02 . 1 . . . . . 1097 GLY H . 53270 1 45 . 1 . 1 20 20 GLY CA C 13 47.342 0.30 . 1 . . . . . 1097 GLY CA . 53270 1 46 . 1 . 1 20 20 GLY N N 15 107.828 0.30 . 1 . . . . . 1097 GLY N . 53270 1 47 . 1 . 1 21 21 LEU H H 1 8.094 0.02 . 1 . . . . . 1098 LEU H . 53270 1 48 . 1 . 1 21 21 LEU CA C 13 58.335 0.30 . 1 . . . . . 1098 LEU CA . 53270 1 49 . 1 . 1 21 21 LEU N N 15 121.250 0.30 . 1 . . . . . 1098 LEU N . 53270 1 50 . 1 . 1 22 22 LEU H H 1 8.245 0.02 . 1 . . . . . 1099 LEU H . 53270 1 51 . 1 . 1 22 22 LEU CA C 13 58.314 0.30 . 1 . . . . . 1099 LEU CA . 53270 1 52 . 1 . 1 22 22 LEU N N 15 118.385 0.30 . 1 . . . . . 1099 LEU N . 53270 1 53 . 1 . 1 23 23 LEU H H 1 8.284 0.02 . 1 . . . . . 1100 LEU H . 53270 1 54 . 1 . 1 23 23 LEU CA C 13 58.248 0.30 . 1 . . . . . 1100 LEU CA . 53270 1 55 . 1 . 1 23 23 LEU N N 15 117.937 0.30 . 1 . . . . . 1100 LEU N . 53270 1 56 . 1 . 1 24 24 LEU H H 1 8.377 0.02 . 1 . . . . . 1101 LEU H . 53270 1 57 . 1 . 1 24 24 LEU CA C 13 58.242 0.30 . 1 . . . . . 1101 LEU CA . 53270 1 58 . 1 . 1 24 24 LEU N N 15 118.163 0.30 . 1 . . . . . 1101 LEU N . 53270 1 59 . 1 . 1 25 25 ALA H H 1 8.649 0.02 . 1 . . . . . 1102 ALA H . 53270 1 60 . 1 . 1 25 25 ALA CA C 13 55.766 0.30 . 1 . . . . . 1102 ALA CA . 53270 1 61 . 1 . 1 25 25 ALA N N 15 123.533 0.30 . 1 . . . . . 1102 ALA N . 53270 1 62 . 1 . 1 26 26 LEU H H 1 8.317 0.02 . 1 . . . . . 1103 LEU H . 53270 1 63 . 1 . 1 26 26 LEU CA C 13 58.462 0.30 . 1 . . . . . 1103 LEU CA . 53270 1 64 . 1 . 1 26 26 LEU N N 15 117.749 0.30 . 1 . . . . . 1103 LEU N . 53270 1 65 . 1 . 1 27 27 ILE H H 1 8.541 0.02 . 1 . . . . . 1104 ILE H . 53270 1 66 . 1 . 1 27 27 ILE CA C 13 65.694 0.30 . 1 . . . . . 1104 ILE CA . 53270 1 67 . 1 . 1 27 27 ILE N N 15 117.034 0.30 . 1 . . . . . 1104 ILE N . 53270 1 68 . 1 . 1 28 28 THR H H 1 8.249 0.02 . 1 . . . . . 1105 THR H . 53270 1 69 . 1 . 1 28 28 THR CA C 13 68.836 0.30 . 1 . . . . . 1105 THR CA . 53270 1 70 . 1 . 1 28 28 THR N N 15 115.813 0.30 . 1 . . . . . 1105 THR N . 53270 1 71 . 1 . 1 29 29 ALA H H 1 8.342 0.02 . 1 . . . . . 1106 ALA H . 53270 1 72 . 1 . 1 29 29 ALA CA C 13 55.945 0.30 . 1 . . . . . 1106 ALA CA . 53270 1 73 . 1 . 1 29 29 ALA N N 15 122.592 0.30 . 1 . . . . . 1106 ALA N . 53270 1 74 . 1 . 1 30 30 VAL H H 1 8.202 0.02 . 1 . . . . . 1107 VAL H . 53270 1 75 . 1 . 1 30 30 VAL CA C 13 67.467 0.30 . 1 . . . . . 1107 VAL CA . 53270 1 76 . 1 . 1 30 30 VAL N N 15 117.251 0.30 . 1 . . . . . 1107 VAL N . 53270 1 77 . 1 . 1 31 31 LEU H H 1 8.397 0.02 . 1 . . . . . 1108 LEU H . 53270 1 78 . 1 . 1 31 31 LEU CA C 13 57.896 0.30 . 1 . . . . . 1108 LEU CA . 53270 1 79 . 1 . 1 31 31 LEU N N 15 117.838 0.30 . 1 . . . . . 1108 LEU N . 53270 1 80 . 1 . 1 32 32 TYR H H 1 8.788 0.02 . 1 . . . . . 1109 TYR H . 53270 1 81 . 1 . 1 32 32 TYR CA C 13 61.445 0.30 . 1 . . . . . 1109 TYR CA . 53270 1 82 . 1 . 1 32 32 TYR N N 15 119.103 0.30 . 1 . . . . . 1109 TYR N . 53270 1 83 . 1 . 1 33 33 LYS H H 1 8.446 0.02 . 1 . . . . . 1110 LYS H . 53270 1 84 . 1 . 1 33 33 LYS CA C 13 58.549 0.30 . 1 . . . . . 1110 LYS CA . 53270 1 85 . 1 . 1 33 33 LYS N N 15 120.993 0.30 . 1 . . . . . 1110 LYS N . 53270 1 86 . 1 . 1 34 34 VAL H H 1 8.153 0.02 . 1 . . . . . 1111 VAL H . 53270 1 87 . 1 . 1 34 34 VAL CA C 13 62.493 0.30 . 1 . . . . . 1111 VAL CA . 53270 1 88 . 1 . 1 34 34 VAL N N 15 110.511 0.30 . 1 . . . . . 1111 VAL N . 53270 1 89 . 1 . 1 35 35 GLY H H 1 7.636 0.02 . 1 . . . . . 1112 GLY H . 53270 1 90 . 1 . 1 35 35 GLY CA C 13 45.883 0.30 . 1 . . . . . 1112 GLY CA . 53270 1 91 . 1 . 1 35 35 GLY N N 15 106.848 0.30 . 1 . . . . . 1112 GLY N . 53270 1 92 . 1 . 1 36 36 PHE H H 1 8.122 0.02 . 1 . . . . . 1113 PHE H . 53270 1 93 . 1 . 1 36 36 PHE CA C 13 60.678 0.30 . 1 . . . . . 1113 PHE CA . 53270 1 94 . 1 . 1 36 36 PHE N N 15 119.285 0.30 . 1 . . . . . 1113 PHE N . 53270 1 95 . 1 . 1 37 37 PHE H H 1 7.979 0.02 . 1 . . . . . 1114 PHE H . 53270 1 96 . 1 . 1 37 37 PHE CA C 13 57.641 0.30 . 1 . . . . . 1114 PHE CA . 53270 1 97 . 1 . 1 37 37 PHE N N 15 112.756 0.30 . 1 . . . . . 1114 PHE N . 53270 1 98 . 1 . 1 38 38 LYS H H 1 7.588 0.02 . 1 . . . . . 1115 LYS H . 53270 1 99 . 1 . 1 38 38 LYS CA C 13 56.740 0.30 . 1 . . . . . 1115 LYS CA . 53270 1 100 . 1 . 1 38 38 LYS N N 15 119.580 0.30 . 1 . . . . . 1115 LYS N . 53270 1 101 . 1 . 1 39 39 ARG H H 1 8.053 0.02 . 1 . . . . . 1116 ARG H . 53270 1 102 . 1 . 1 39 39 ARG CA C 13 56.350 0.30 . 1 . . . . . 1116 ARG CA . 53270 1 103 . 1 . 1 39 39 ARG N N 15 120.996 0.30 . 1 . . . . . 1116 ARG N . 53270 1 104 . 1 . 1 40 40 GLN H H 1 8.233 0.02 . 1 . . . . . 1117 GLN H . 53270 1 105 . 1 . 1 40 40 GLN CA C 13 55.755 0.30 . 1 . . . . . 1117 GLN CA . 53270 1 106 . 1 . 1 40 40 GLN N N 15 120.170 0.30 . 1 . . . . . 1117 GLN N . 53270 1 107 . 1 . 1 41 41 TYR H H 1 8.161 0.02 . 1 . . . . . 1118 TYR H . 53270 1 108 . 1 . 1 41 41 TYR CA C 13 57.966 0.30 . 1 . . . . . 1118 TYR CA . 53270 1 109 . 1 . 1 41 41 TYR N N 15 121.405 0.30 . 1 . . . . . 1118 TYR N . 53270 1 110 . 1 . 1 42 42 LYS H H 1 7.721 0.02 . 1 . . . . . 1119 LYS H . 53270 1 111 . 1 . 1 42 42 LYS CA C 13 57.936 0.30 . 1 . . . . . 1119 LYS CA . 53270 1 112 . 1 . 1 42 42 LYS N N 15 126.574 0.30 . 1 . . . . . 1119 LYS N . 53270 1 stop_ save_