################################### # 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 52409 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name AtREM63 _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-15N HSQC' . . . 52409 1 2 '2D 1H-1H TOCSY' . . . 52409 1 3 '2D 1H-1H NOESY' . . . 52409 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 . . 52409 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 GLY H H 1 8.162 0.002 . 1 . . 1164 . . 1 GLY H . 52409 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.742 0.004 . 2 . . 1163 . . 1 GLY HA2 . 52409 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.774 0.002 . 2 . . 1165 . . 1 GLY HA3 . 52409 1 4 . 1 . 1 1 1 GLY N N 15 114.152 . . 1 . . 1166 . . 1 GLY N . 52409 1 5 . 1 . 1 2 2 TYR H H 1 7.882 0.002 . 1 . . 663 . . 2 TYR H . 52409 1 6 . 1 . 1 2 2 TYR HA H 1 4.450 0.005 . 1 . . 665 . . 2 TYR HA . 52409 1 7 . 1 . 1 2 2 TYR HB2 H 1 2.921 0.001 . 2 . . 666 . . 2 TYR HB2 . 52409 1 8 . 1 . 1 2 2 TYR HB3 H 1 2.878 0.003 . 2 . . 667 . . 2 TYR HB3 . 52409 1 9 . 1 . 1 2 2 TYR HD1 H 1 6.738 0.004 . 1 . . 1216 . . 2 TYR HD1 . 52409 1 10 . 1 . 1 2 2 TYR HD2 H 1 6.738 0.004 . 1 . . 1216 . . 2 TYR HD2 . 52409 1 11 . 1 . 1 2 2 TYR HE1 H 1 6.993 0.004 . 1 . . 1215 . . 2 TYR HE1 . 52409 1 12 . 1 . 1 2 2 TYR HE2 H 1 6.993 0.004 . 1 . . 1215 . . 2 TYR HE2 . 52409 1 13 . 1 . 1 2 2 TYR N N 15 119.359 . . 1 . . 664 . . 2 TYR N . 52409 1 14 . 1 . 1 3 3 LEU H H 1 8.018 0.004 . 1 . . 1186 . . 3 LEU H . 52409 1 15 . 1 . 1 3 3 LEU HA H 1 4.209 0.005 . 1 . . 1188 . . 3 LEU HA . 52409 1 16 . 1 . 1 3 3 LEU HB2 H 1 1.421 0.008 . 2 . . 1191 . . 3 LEU HB2 . 52409 1 17 . 1 . 1 3 3 LEU HB3 H 1 1.488 0.006 . 2 . . 1193 . . 3 LEU HB3 . 52409 1 18 . 1 . 1 3 3 LEU HG H 1 1.315 0.007 . 1 . . 1192 . . 3 LEU HG . 52409 1 19 . 1 . 1 3 3 LEU HD11 H 1 0.736 0.002 . 2 . . 1189 . . 3 LEU HD11 . 52409 1 20 . 1 . 1 3 3 LEU HD12 H 1 0.736 0.002 . 2 . . 1189 . . 3 LEU HD12 . 52409 1 21 . 1 . 1 3 3 LEU HD13 H 1 0.736 0.002 . 2 . . 1189 . . 3 LEU HD13 . 52409 1 22 . 1 . 1 3 3 LEU HD21 H 1 0.790 0.002 . 2 . . 1190 . . 3 LEU HD21 . 52409 1 23 . 1 . 1 3 3 LEU HD22 H 1 0.790 0.002 . 2 . . 1190 . . 3 LEU HD22 . 52409 1 24 . 1 . 1 3 3 LEU HD23 H 1 0.790 0.002 . 2 . . 1190 . . 3 LEU HD23 . 52409 1 25 . 1 . 1 3 3 LEU N N 15 123.539 . . 1 . . 1187 . . 3 LEU N . 52409 1 26 . 1 . 1 4 4 VAL H H 1 7.980 0.004 . 1 . . 668 . . 4 VAL H . 52409 1 27 . 1 . 1 4 4 VAL HA H 1 4.036 0.007 . 1 . . 670 . . 4 VAL HA . 52409 1 28 . 1 . 1 4 4 VAL HB H 1 1.988 0.003 . 1 . . 671 . . 4 VAL HB . 52409 1 29 . 1 . 1 4 4 VAL HG11 H 1 0.845 0.003 . 1 . . 672 . . 4 VAL HG11 . 52409 1 30 . 1 . 1 4 4 VAL HG12 H 1 0.845 0.003 . 1 . . 672 . . 4 VAL HG12 . 52409 1 31 . 1 . 1 4 4 VAL HG13 H 1 0.845 0.003 . 1 . . 672 . . 4 VAL HG13 . 52409 1 32 . 1 . 1 4 4 VAL N N 15 121.183 . . 1 . . 669 . . 4 VAL N . 52409 1 33 . 1 . 1 5 5 THR H H 1 8.055 0.002 . 1 . . 1203 . . 5 THR H . 52409 1 34 . 1 . 1 5 5 THR HA H 1 4.250 0.003 . 1 . . 1206 . . 5 THR HA . 52409 1 35 . 1 . 1 5 5 THR HB H 1 4.133 0.002 . 1 . . 1205 . . 5 THR HB . 52409 1 36 . 1 . 1 5 5 THR HG21 H 1 1.113 0.002 . 1 . . 1202 . . 5 THR HG21 . 52409 1 37 . 1 . 1 5 5 THR HG22 H 1 1.113 0.002 . 1 . . 1202 . . 5 THR HG22 . 52409 1 38 . 1 . 1 5 5 THR HG23 H 1 1.113 0.002 . 1 . . 1202 . . 5 THR HG23 . 52409 1 39 . 1 . 1 5 5 THR N N 15 116.845 . . 1 . . 1204 . . 5 THR N . 52409 1 40 . 1 . 1 6 6 GLY H H 1 8.285 0.003 . 1 . . 1155 . . 6 GLY H . 52409 1 41 . 1 . 1 6 6 GLY HA2 H 1 3.883 0.001 . 1 . . 1217 . . 6 GLY HA2 . 52409 1 42 . 1 . 1 6 6 GLY N N 15 110.879 . . 1 . . 1223 . . 6 GLY N . 52409 1 43 . 1 . 1 7 7 ARG H H 1 8.087 0.0 . 1 . . 1173 . . 7 ARG H . 52409 1 44 . 1 . 1 7 7 ARG HA H 1 4.324 0.002 . 1 . . 1174 . . 7 ARG HA . 52409 1 45 . 1 . 1 7 7 ARG HB2 H 1 1.788 0.002 . 2 . . 1177 . . 7 ARG HB2 . 52409 1 46 . 1 . 1 7 7 ARG HB3 H 1 1.659 0.002 . 2 . . 1178 . . 7 ARG HB3 . 52409 1 47 . 1 . 1 7 7 ARG HG2 H 1 1.531 0.002 . 1 . . 1175 . . 7 ARG HG2 . 52409 1 48 . 1 . 1 7 7 ARG HD2 H 1 3.094 0.002 . 1 . . 1176 . . 7 ARG HD2 . 52409 1 49 . 1 . 1 7 7 ARG HE H 1 7.075 0.003 . 1 . . 1179 . . 7 ARG HE . 52409 1 50 . 1 . 1 7 7 ARG N N 15 120.297 . . 1 . . 1838 . . 7 ARG N . 52409 1 51 . 1 . 1 8 8 SER H H 1 8.345 0.005 . 1 . . 1225 . . 8 SER H . 52409 1 52 . 1 . 1 8 8 SER HA H 1 4.404 0.0 . 1 . . 1227 . . 8 SER HA . 52409 1 53 . 1 . 1 8 8 SER HB2 H 1 3.831 0.0 . 2 . . 1224 . . 8 SER HB2 . 52409 1 54 . 1 . 1 8 8 SER HB3 H 1 3.790 0.0 . 2 . . 1226 . . 8 SER HB3 . 52409 1 55 . 1 . 1 8 8 SER N N 15 117.100 . . 1 . . 1229 . . 8 SER N . 52409 1 56 . 1 . 1 9 9 SER H H 1 8.358 0.003 . 1 . . 1159 . . 9 SER H . 52409 1 57 . 1 . 1 9 9 SER HA H 1 4.417 0.006 . 1 . . 1160 . . 9 SER HA . 52409 1 58 . 1 . 1 9 9 SER HB2 H 1 3.826 0.0 . 2 . . 1161 . . 9 SER HB2 . 52409 1 59 . 1 . 1 9 9 SER HB3 H 1 3.790 0.0 . 2 . . 1162 . . 9 SER HB3 . 52409 1 60 . 1 . 1 9 9 SER N N 15 117.758 . . 1 . . 1228 . . 9 SER N . 52409 1 61 . 1 . 1 10 10 CYS H H 1 8.284 0.002 . 1 . . 1218 . . 10 CYS H . 52409 1 62 . 1 . 1 10 10 CYS HA H 1 4.465 0.003 . 1 . . 1156 . . 10 CYS HA . 52409 1 63 . 1 . 1 10 10 CYS HB2 H 1 2.862 0.002 . 1 . . 1157 . . 10 CYS HB2 . 52409 1 64 . 1 . 1 10 10 CYS N N 15 120.426 . . 1 . . 1158 . . 10 CYS N . 52409 1 65 . 1 . 1 11 11 GLY H H 1 8.362 0.001 . 1 . . 1220 . . 11 GLY H . 52409 1 66 . 1 . 1 11 11 GLY HA2 H 1 3.887 0.002 . 1 . . 1221 . . 11 GLY HA2 . 52409 1 67 . 1 . 1 11 11 GLY N N 15 111.161 . . 1 . . 1222 . . 11 GLY N . 52409 1 68 . 1 . 1 12 12 CYS H H 1 8.088 0.006 . 1 . . 1209 . . 12 CYS H . 52409 1 69 . 1 . 1 12 12 CYS HA H 1 4.437 0.009 . 1 . . 1836 . . 12 CYS HA . 52409 1 70 . 1 . 1 12 12 CYS HB2 H 1 2.813 0.014 . 1 . . 1835 . . 12 CYS HB2 . 52409 1 71 . 1 . 1 12 12 CYS N N 15 118.609 . . 1 . . 1837 . . 12 CYS N . 52409 1 72 . 1 . 1 13 13 LEU H H 1 8.297 0.004 . 1 . . 1195 . . 13 LEU H . 52409 1 73 . 1 . 1 13 13 LEU HA H 1 4.541 0.009 . 1 . . 1200 . . 13 LEU HA . 52409 1 74 . 1 . 1 13 13 LEU HB2 H 1 1.540 0.002 . 2 . . 1197 . . 13 LEU HB2 . 52409 1 75 . 1 . 1 13 13 LEU HB3 H 1 1.594 0.009 . 2 . . 1199 . . 13 LEU HB3 . 52409 1 76 . 1 . 1 13 13 LEU HG H 1 1.478 0.007 . 1 . . 1198 . . 13 LEU HG . 52409 1 77 . 1 . 1 13 13 LEU HD11 H 1 0.841 0.009 . 2 . . 1194 . . 13 LEU HD11 . 52409 1 78 . 1 . 1 13 13 LEU HD12 H 1 0.841 0.009 . 2 . . 1194 . . 13 LEU HD12 . 52409 1 79 . 1 . 1 13 13 LEU HD13 H 1 0.841 0.009 . 2 . . 1194 . . 13 LEU HD13 . 52409 1 80 . 1 . 1 13 13 LEU HD21 H 1 0.824 0.005 . 2 . . 1196 . . 13 LEU HD21 . 52409 1 81 . 1 . 1 13 13 LEU HD22 H 1 0.824 0.005 . 2 . . 1196 . . 13 LEU HD22 . 52409 1 82 . 1 . 1 13 13 LEU HD23 H 1 0.824 0.005 . 2 . . 1196 . . 13 LEU HD23 . 52409 1 83 . 1 . 1 13 13 LEU N N 15 125.908 . . 1 . . 1839 . . 13 LEU N . 52409 1 84 . 1 . 1 14 14 PRO HA H 1 4.339 0.004 . 1 . . 1180 . . 14 PRO HA . 52409 1 85 . 1 . 1 14 14 PRO HB2 H 1 2.204 0.002 . 2 . . 1183 . . 14 PRO HB2 . 52409 1 86 . 1 . 1 14 14 PRO HB3 H 1 1.829 0.003 . 2 . . 1184 . . 14 PRO HB3 . 52409 1 87 . 1 . 1 14 14 PRO HG2 H 1 1.942 0.009 . 1 . . 1185 . . 14 PRO HG2 . 52409 1 88 . 1 . 1 14 14 PRO HD2 H 1 3.767 0.005 . 2 . . 1181 . . 14 PRO HD2 . 52409 1 89 . 1 . 1 14 14 PRO HD3 H 1 3.571 0.002 . 2 . . 1182 . . 14 PRO HD3 . 52409 1 90 . 1 . 1 15 15 CYS H H 1 8.328 0.006 . 1 . . 1147 . . 15 CYS H . 52409 1 91 . 1 . 1 15 15 CYS HA H 1 4.392 0.003 . 1 . . 1149 . . 15 CYS HA . 52409 1 92 . 1 . 1 15 15 CYS HB2 H 1 2.851 0.004 . 1 . . 1150 . . 15 CYS HB2 . 52409 1 93 . 1 . 1 15 15 CYS N N 15 118.934 . . 1 . . 1148 . . 15 CYS N . 52409 1 94 . 1 . 1 16 16 ASN H H 1 8.427 0.004 . 1 . . 1142 . . 16 ASN H . 52409 1 95 . 1 . 1 16 16 ASN HA H 1 4.648 0.004 . 1 . . 1143 . . 16 ASN HA . 52409 1 96 . 1 . 1 16 16 ASN HB2 H 1 2.780 0.005 . 2 . . 1144 . . 16 ASN HB2 . 52409 1 97 . 1 . 1 16 16 ASN HB3 H 1 2.700 0.007 . 2 . . 1145 . . 16 ASN HB3 . 52409 1 98 . 1 . 1 16 16 ASN HD21 H 1 7.530 0.006 . 1 . . 1954 . . 16 ASN HD21 . 52409 1 99 . 1 . 1 16 16 ASN HD22 H 1 6.837 0.001 . 1 . . 1961 . . 16 ASN HD22 . 52409 1 100 . 1 . 1 16 16 ASN N N 15 121.392 . . 1 . . 1146 . . 16 ASN N . 52409 1 101 . 1 . 1 16 16 ASN ND2 N 15 112.816 . . 1 . . 1965 . . 16 ASN ND2 . 52409 1 102 . 1 . 1 17 17 ASN H H 1 8.306 0.005 . 1 . . 1212 . . 17 ASN H . 52409 1 103 . 1 . 1 17 17 ASN HA H 1 4.670 0.005 . 1 . . 1219 . . 17 ASN HA . 52409 1 104 . 1 . 1 17 17 ASN HB2 H 1 2.719 0.007 . 2 . . 1213 . . 17 ASN HB2 . 52409 1 105 . 1 . 1 17 17 ASN HB3 H 1 2.761 0.001 . 2 . . 1214 . . 17 ASN HB3 . 52409 1 106 . 1 . 1 17 17 ASN HD21 H 1 6.809 0.002 . 1 . . 1962 . . 17 ASN HD21 . 52409 1 107 . 1 . 1 17 17 ASN HD22 H 1 7.502 0.002 . 1 . . 1963 . . 17 ASN HD22 . 52409 1 108 . 1 . 1 17 17 ASN N N 15 119.423 . . 1 . . 1201 . . 17 ASN N . 52409 1 109 . 1 . 1 17 17 ASN ND2 N 15 112.795 . . 1 . . 1964 . . 17 ASN ND2 . 52409 1 110 . 1 . 1 18 18 THR H H 1 8.071 0.005 . 1 . . 1208 . . 18 THR H . 52409 1 111 . 1 . 1 18 18 THR HA H 1 4.244 0.006 . 1 . . 1210 . . 18 THR HA . 52409 1 112 . 1 . 1 18 18 THR HB H 1 4.163 0.002 . 1 . . 1207 . . 18 THR HB . 52409 1 113 . 1 . 1 18 18 THR HG21 H 1 1.089 0.009 . 1 . . 1211 . . 18 THR HG21 . 52409 1 114 . 1 . 1 18 18 THR HG22 H 1 1.089 0.009 . 1 . . 1211 . . 18 THR HG22 . 52409 1 115 . 1 . 1 18 18 THR HG23 H 1 1.089 0.009 . 1 . . 1211 . . 18 THR HG23 . 52409 1 116 . 1 . 1 18 18 THR N N 15 113.856 . . 1 . . 1840 . . 18 THR N . 52409 1 117 . 1 . 1 19 19 CYS H H 1 8.216 0.004 . 1 . . 1151 . . 19 CYS H . 52409 1 118 . 1 . 1 19 19 CYS HA H 1 4.360 0.004 . 1 . . 1153 . . 19 CYS HA . 52409 1 119 . 1 . 1 19 19 CYS HB2 H 1 2.808 0.003 . 1 . . 1154 . . 19 CYS HB2 . 52409 1 120 . 1 . 1 19 19 CYS N N 15 121.164 . . 1 . . 1152 . . 19 CYS N . 52409 1 121 . 1 . 1 20 20 HIS H H 1 8.488 0.012 . 1 . . 1167 . . 20 HIS H . 52409 1 122 . 1 . 1 20 20 HIS HA H 1 4.622 0.006 . 1 . . 1172 . . 20 HIS HA . 52409 1 123 . 1 . 1 20 20 HIS HB2 H 1 3.075 0.007 . 2 . . 1169 . . 20 HIS HB2 . 52409 1 124 . 1 . 1 20 20 HIS HB3 H 1 3.215 0.009 . 2 . . 1170 . . 20 HIS HB3 . 52409 1 125 . 1 . 1 20 20 HIS HD2 H 1 7.211 0.003 . 1 . . 1171 . . 20 HIS HD2 . 52409 1 126 . 1 . 1 20 20 HIS HE1 H 1 8.507 0.002 . 1 . . 1890 . . 20 HIS HE1 . 52409 1 127 . 1 . 1 20 20 HIS N N 15 121.685 . . 1 . . 1168 . . 20 HIS N . 52409 1 stop_ save_