################################### # 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_chemical_shifts_OMTKY3_pH6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_OMTKY3_pH6 _Assigned_chem_shift_list.Entry_ID 5518 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '15N T1' 1 $Sample_1 . 5518 1 2 '15N T2' 1 $Sample_1 . 5518 1 3 '1H,15N NOE' 1 $Sample_1 . 5518 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 2 2 ALA H H 1 8.67 0.05 . 1 . . . . . . . . . 5518 1 2 . 1 1 2 2 ALA N N 15 128.386 0.1 . 1 . . . . . . . . . 5518 1 3 . 1 1 2 2 ALA C C 13 176.90 0.1 . 1 . . . . . . . . . 5518 1 4 . 1 1 3 3 ALA H H 1 8.438 0.05 . 1 . . . . . . . . . 5518 1 5 . 1 1 3 3 ALA N N 15 125.795 0.1 . 1 . . . . . . . . . 5518 1 6 . 1 1 3 3 ALA C C 13 177.56 0.1 . 1 . . . . . . . . . 5518 1 7 . 1 1 4 4 VAL H H 1 8.187 0.05 . 1 . . . . . . . . . 5518 1 8 . 1 1 4 4 VAL N N 15 120.143 0.1 . 1 . . . . . . . . . 5518 1 9 . 1 1 4 4 VAL C C 13 175.17 0.1 . 1 . . . . . . . . . 5518 1 10 . 1 1 5 5 SER H H 1 8.266 0.05 . 1 . . . . . . . . . 5518 1 11 . 1 1 5 5 SER N N 15 119.474 0.1 . 1 . . . . . . . . . 5518 1 12 . 1 1 5 5 SER C C 13 173.27 0.1 . 1 . . . . . . . . . 5518 1 13 . 1 1 6 6 VAL H H 1 8.338 0.05 . 1 . . . . . . . . . 5518 1 14 . 1 1 6 6 VAL N N 15 121.372 0.1 . 1 . . . . . . . . . 5518 1 15 . 1 1 6 6 VAL C C 13 174.04 0.1 . 1 . . . . . . . . . 5518 1 16 . 1 1 7 7 ASP H H 1 8.627 0.05 . 1 . . . . . . . . . 5518 1 17 . 1 1 7 7 ASP N N 15 126.06 0.1 . 1 . . . . . . . . . 5518 1 18 . 1 1 7 7 ASP C C 13 177.04 0.1 . 1 . . . . . . . . . 5518 1 19 . 1 1 8 8 CYS H H 1 8.951 0.05 . 1 . . . . . . . . . 5518 1 20 . 1 1 8 8 CYS N N 15 126.997 0.1 . 1 . . . . . . . . . 5518 1 21 . 1 1 8 8 CYS C C 13 176.94 0.1 . 1 . . . . . . . . . 5518 1 22 . 1 1 9 9 SER H H 1 8.775 0.05 . 1 . . . . . . . . . 5518 1 23 . 1 1 9 9 SER N N 15 120.839 0.1 . 1 . . . . . . . . . 5518 1 24 . 1 1 9 9 SER C C 13 175.79 0.1 . 1 . . . . . . . . . 5518 1 25 . 1 1 10 10 GLU H H 1 8.889 0.05 . 1 . . . . . . . . . 5518 1 26 . 1 1 10 10 GLU N N 15 120.899 0.1 . 1 . . . . . . . . . 5518 1 27 . 1 1 10 10 GLU C C 13 174.04 0.1 . 1 . . . . . . . . . 5518 1 28 . 1 1 11 11 TYR H H 1 7.513 0.05 . 1 . . . . . . . . . 5518 1 29 . 1 1 11 11 TYR N N 15 120.075 0.1 . 1 . . . . . . . . . 5518 1 30 . 1 1 12 12 PRO C C 13 175.82 0.1 . 1 . . . . . . . . . 5518 1 31 . 1 1 13 13 LYS H H 1 9.35 0.05 . 1 . . . . . . . . . 5518 1 32 . 1 1 13 13 LYS N N 15 122.176 0.1 . 1 . . . . . . . . . 5518 1 33 . 1 1 14 14 PRO C C 13 175.63 0.1 . 1 . . . . . . . . . 5518 1 34 . 1 1 15 15 ALA H H 1 7.486 0.05 . 1 . . . . . . . . . 5518 1 35 . 1 1 15 15 ALA N N 15 119.79 0.1 . 1 . . . . . . . . . 5518 1 36 . 1 1 15 15 ALA C C 13 175.86 0.1 . 1 . . . . . . . . . 5518 1 37 . 1 1 16 16 CYS H H 1 8.627 0.05 . 1 . . . . . . . . . 5518 1 38 . 1 1 16 16 CYS N N 15 119.469 0.1 . 1 . . . . . . . . . 5518 1 39 . 1 1 16 16 CYS C C 13 175.62 0.1 . 1 . . . . . . . . . 5518 1 40 . 1 1 17 17 THR H H 1 8.17 0.05 . 1 . . . . . . . . . 5518 1 41 . 1 1 17 17 THR N N 15 113.869 0.1 . 1 . . . . . . . . . 5518 1 42 . 1 1 17 17 THR C C 13 174.79 0.1 . 1 . . . . . . . . . 5518 1 43 . 1 1 18 18 LEU H H 1 8.437 0.05 . 1 . . . . . . . . . 5518 1 44 . 1 1 18 18 LEU N N 15 120.467 0.1 . 1 . . . . . . . . . 5518 1 45 . 1 1 18 18 LEU C C 13 177.30 0.1 . 1 . . . . . . . . . 5518 1 46 . 1 1 19 19 GLU H H 1 8.298 0.05 . 1 . . . . . . . . . 5518 1 47 . 1 1 19 19 GLU N N 15 123.629 0.1 . 1 . . . . . . . . . 5518 1 48 . 1 1 19 19 GLU C C 13 175.43 0.1 . 1 . . . . . . . . . 5518 1 49 . 1 1 20 20 TYR H H 1 8.983 0.05 . 1 . . . . . . . . . 5518 1 50 . 1 1 20 20 TYR N N 15 128.704 0.1 . 1 . . . . . . . . . 5518 1 51 . 1 1 20 20 TYR C C 13 174.89 0.1 . 1 . . . . . . . . . 5518 1 52 . 1 1 21 21 ARG H H 1 8.908 0.05 . 1 . . . . . . . . . 5518 1 53 . 1 1 21 21 ARG N N 15 131.066 0.1 . 1 . . . . . . . . . 5518 1 54 . 1 1 22 22 PRO C C 13 176.67 0.1 . 1 . . . . . . . . . 5518 1 55 . 1 1 23 23 LEU H H 1 8.506 0.05 . 1 . . . . . . . . . 5518 1 56 . 1 1 23 23 LEU N N 15 120.571 0.1 . 1 . . . . . . . . . 5518 1 57 . 1 1 23 23 LEU C C 13 173.77 0.1 . 1 . . . . . . . . . 5518 1 58 . 1 1 24 24 CYS H H 1 8.189 0.05 . 1 . . . . . . . . . 5518 1 59 . 1 1 24 24 CYS N N 15 121.672 0.1 . 1 . . . . . . . . . 5518 1 60 . 1 1 24 24 CYS C C 13 175.63 0.1 . 1 . . . . . . . . . 5518 1 61 . 1 1 25 25 GLY H H 1 9.411 0.05 . 1 . . . . . . . . . 5518 1 62 . 1 1 25 25 GLY N N 15 117.075 0.1 . 1 . . . . . . . . . 5518 1 63 . 1 1 25 25 GLY C C 13 174.86 0.1 . 1 . . . . . . . . . 5518 1 64 . 1 1 26 26 SER H H 1 9.382 0.05 . 1 . . . . . . . . . 5518 1 65 . 1 1 26 26 SER N N 15 119.41 0.1 . 1 . . . . . . . . . 5518 1 66 . 1 1 26 26 SER C C 13 173.84 0.1 . 1 . . . . . . . . . 5518 1 67 . 1 1 27 27 ASP H H 1 8.446 0.05 . 1 . . . . . . . . . 5518 1 68 . 1 1 27 27 ASP N N 15 122.723 0.1 . 1 . . . . . . . . . 5518 1 69 . 1 1 27 27 ASP C C 13 176.24 0.1 . 1 . . . . . . . . . 5518 1 70 . 1 1 28 28 ASN H H 1 8.653 0.05 . 1 . . . . . . . . . 5518 1 71 . 1 1 28 28 ASN N N 15 116.917 0.1 . 1 . . . . . . . . . 5518 1 72 . 1 1 28 28 ASN C C 13 173.85 0.1 . 1 . . . . . . . . . 5518 1 73 . 1 1 29 29 LYS H H 1 7.862 0.05 . 1 . . . . . . . . . 5518 1 74 . 1 1 29 29 LYS N N 15 120.393 0.1 . 1 . . . . . . . . . 5518 1 75 . 1 1 29 29 LYS C C 13 174.77 0.1 . 1 . . . . . . . . . 5518 1 76 . 1 1 30 30 THR H H 1 8.287 0.05 . 1 . . . . . . . . . 5518 1 77 . 1 1 30 30 THR N N 15 122.084 0.1 . 1 . . . . . . . . . 5518 1 78 . 1 1 30 30 THR C C 13 174.80 0.1 . 1 . . . . . . . . . 5518 1 79 . 1 1 31 31 TYR H H 1 9.72 0.05 . 1 . . . . . . . . . 5518 1 80 . 1 1 31 31 TYR N N 15 131.094 0.1 . 1 . . . . . . . . . 5518 1 81 . 1 1 31 31 TYR C C 13 177.05 0.1 . 1 . . . . . . . . . 5518 1 82 . 1 1 32 32 GLY H H 1 9.216 0.05 . 1 . . . . . . . . . 5518 1 83 . 1 1 32 32 GLY N N 15 111.117 0.1 . 1 . . . . . . . . . 5518 1 84 . 1 1 32 32 GLY C C 13 171.90 0.1 . 1 . . . . . . . . . 5518 1 85 . 1 1 33 33 ASN H H 1 7.453 0.05 . 1 . . . . . . . . . 5518 1 86 . 1 1 33 33 ASN N N 15 108.174 0.1 . 1 . . . . . . . . . 5518 1 87 . 1 1 33 33 ASN C C 13 175.95 0.1 . 1 . . . . . . . . . 5518 1 88 . 1 1 34 34 LYS H H 1 8.937 0.05 . 1 . . . . . . . . . 5518 1 89 . 1 1 34 34 LYS N N 15 120.199 0.1 . 1 . . . . . . . . . 5518 1 90 . 1 1 34 34 LYS C C 13 175.94 0.1 . 1 . . . . . . . . . 5518 1 91 . 1 1 35 35 CYS H H 1 8.298 0.05 . 1 . . . . . . . . . 5518 1 92 . 1 1 35 35 CYS N N 15 122.733 0.1 . 1 . . . . . . . . . 5518 1 93 . 1 1 35 35 CYS C C 13 175.80 0.1 . 1 . . . . . . . . . 5518 1 94 . 1 1 36 36 ASN H H 1 8.37 0.05 . 1 . . . . . . . . . 5518 1 95 . 1 1 36 36 ASN N N 15 119.796 0.1 . 1 . . . . . . . . . 5518 1 96 . 1 1 36 36 ASN C C 13 178.56 0.1 . 1 . . . . . . . . . 5518 1 97 . 1 1 37 37 PHE H H 1 8.39 0.05 . 1 . . . . . . . . . 5518 1 98 . 1 1 37 37 PHE N N 15 120.963 0.1 . 1 . . . . . . . . . 5518 1 99 . 1 1 37 37 PHE C C 13 175.67 0.1 . 1 . . . . . . . . . 5518 1 100 . 1 1 38 38 CYS H H 1 9.217 0.05 . 1 . . . . . . . . . 5518 1 101 . 1 1 38 38 CYS N N 15 118.499 0.1 . 1 . . . . . . . . . 5518 1 102 . 1 1 38 38 CYS C C 13 177.64 0.1 . 1 . . . . . . . . . 5518 1 103 . 1 1 39 39 ASN H H 1 8.179 0.05 . 1 . . . . . . . . . 5518 1 104 . 1 1 39 39 ASN N N 15 120.836 0.1 . 1 . . . . . . . . . 5518 1 105 . 1 1 39 39 ASN C C 13 178.00 0.1 . 1 . . . . . . . . . 5518 1 106 . 1 1 40 40 ALA H H 1 7.278 0.05 . 1 . . . . . . . . . 5518 1 107 . 1 1 40 40 ALA N N 15 125.218 0.1 . 1 . . . . . . . . . 5518 1 108 . 1 1 40 40 ALA C C 13 181.07 0.1 . 1 . . . . . . . . . 5518 1 109 . 1 1 41 41 VAL H H 1 8.583 0.05 . 1 . . . . . . . . . 5518 1 110 . 1 1 41 41 VAL N N 15 125.16 0.1 . 1 . . . . . . . . . 5518 1 111 . 1 1 41 41 VAL C C 13 181.37 0.1 . 1 . . . . . . . . . 5518 1 112 . 1 1 42 42 VAL H H 1 8.034 0.05 . 1 . . . . . . . . . 5518 1 113 . 1 1 42 42 VAL N N 15 121.343 0.1 . 1 . . . . . . . . . 5518 1 114 . 1 1 42 42 VAL C C 13 179.37 0.1 . 1 . . . . . . . . . 5518 1 115 . 1 1 43 43 GLU H H 1 7.733 0.05 . 1 . . . . . . . . . 5518 1 116 . 1 1 43 43 GLU N N 15 122.251 0.1 . 1 . . . . . . . . . 5518 1 117 . 1 1 43 43 GLU C C 13 177.03 0.1 . 1 . . . . . . . . . 5518 1 118 . 1 1 44 44 SER H H 1 7.852 0.05 . 1 . . . . . . . . . 5518 1 119 . 1 1 44 44 SER N N 15 114.641 0.1 . 1 . . . . . . . . . 5518 1 120 . 1 1 44 44 SER C C 13 175.55 0.1 . 1 . . . . . . . . . 5518 1 121 . 1 1 45 45 ASN H H 1 8.485 0.05 . 1 . . . . . . . . . 5518 1 122 . 1 1 45 45 ASN N N 15 122.02 0.1 . 1 . . . . . . . . . 5518 1 123 . 1 1 45 45 ASN C C 13 175.58 0.1 . 1 . . . . . . . . . 5518 1 124 . 1 1 46 46 GLY H H 1 8.102 0.05 . 1 . . . . . . . . . 5518 1 125 . 1 1 46 46 GLY N N 15 104.649 0.1 . 1 . . . . . . . . . 5518 1 126 . 1 1 46 46 GLY C C 13 174.90 0.1 . 1 . . . . . . . . . 5518 1 127 . 1 1 47 47 THR H H 1 7.618 0.05 . 1 . . . . . . . . . 5518 1 128 . 1 1 47 47 THR N N 15 112.169 0.1 . 1 . . . . . . . . . 5518 1 129 . 1 1 47 47 THR C C 13 174.62 0.1 . 1 . . . . . . . . . 5518 1 130 . 1 1 48 48 LEU H H 1 7.692 0.05 . 1 . . . . . . . . . 5518 1 131 . 1 1 48 48 LEU N N 15 126.307 0.1 . 1 . . . . . . . . . 5518 1 132 . 1 1 48 48 LEU C C 13 174.56 0.1 . 1 . . . . . . . . . 5518 1 133 . 1 1 49 49 THR H H 1 8.569 0.05 . 1 . . . . . . . . . 5518 1 134 . 1 1 49 49 THR N N 15 117.223 0.1 . 1 . . . . . . . . . 5518 1 135 . 1 1 49 49 THR C C 13 173.33 0.1 . 1 . . . . . . . . . 5518 1 136 . 1 1 50 50 LEU H H 1 8.772 0.05 . 1 . . . . . . . . . 5518 1 137 . 1 1 50 50 LEU N N 15 123.394 0.1 . 1 . . . . . . . . . 5518 1 138 . 1 1 50 50 LEU C C 13 176.49 0.1 . 1 . . . . . . . . . 5518 1 139 . 1 1 51 51 SER H H 1 8.89 0.05 . 1 . . . . . . . . . 5518 1 140 . 1 1 51 51 SER N N 15 124.188 0.1 . 1 . . . . . . . . . 5518 1 141 . 1 1 51 51 SER C C 13 175.14 0.1 . 1 . . . . . . . . . 5518 1 142 . 1 1 52 52 HIS H H 1 7.277 0.05 . 1 . . . . . . . . . 5518 1 143 . 1 1 52 52 HIS N N 15 109.145 0.1 . 1 . . . . . . . . . 5518 1 144 . 1 1 52 52 HIS C C 13 173.15 0.1 . 1 . . . . . . . . . 5518 1 145 . 1 1 53 53 PHE H H 1 9.151 0.05 . 1 . . . . . . . . . 5518 1 146 . 1 1 53 53 PHE N N 15 121.388 0.1 . 1 . . . . . . . . . 5518 1 147 . 1 1 53 53 PHE C C 13 178.00 0.1 . 1 . . . . . . . . . 5518 1 148 . 1 1 54 54 GLY H H 1 8.275 0.05 . 1 . . . . . . . . . 5518 1 149 . 1 1 54 54 GLY N N 15 115.611 0.1 . 1 . . . . . . . . . 5518 1 150 . 1 1 54 54 GLY C C 13 170.55 0.1 . 1 . . . . . . . . . 5518 1 151 . 1 1 55 55 LYS H H 1 7.996 0.05 . 1 . . . . . . . . . 5518 1 152 . 1 1 55 55 LYS N N 15 114.766 0.1 . 1 . . . . . . . . . 5518 1 153 . 1 1 55 55 LYS C C 13 177.69 0.1 . 1 . . . . . . . . . 5518 1 154 . 1 1 56 56 CYS H H 1 8.316 0.05 . 1 . . . . . . . . . 5518 1 155 . 1 1 56 56 CYS N N 15 125.901 0.1 . 1 . . . . . . . . . 5518 1 stop_ save_