################################### # 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 34499 _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 '1D 1H' . . . 34499 1 2 '2D 1H-1H NOESY' . . . 34499 1 3 '2D 1H-1H NOESY' . . . 34499 1 4 '2D 1H-13C HSQC' . . . 34499 1 5 '2D DQF-COSY' . . . 34499 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 DG H1 H 1 11.827 0.002 . 1 . . 1020 . A 1 DG H1 . 34499 1 2 . 1 . 1 1 1 DG H1' H 1 5.809 0.002 . 1 . . 1243 . A 1 DG H1' . 34499 1 3 . 1 . 1 1 1 DG H2' H 1 2.550 0.004 . 1 . . 1244 . A 1 DG H2' . 34499 1 4 . 1 . 1 1 1 DG H2'' H 1 2.662 0.002 . 1 . . 1245 . A 1 DG H2'' . 34499 1 5 . 1 . 1 1 1 DG H3' H 1 4.907 0.001 . 1 . . 1310 . A 1 DG H3' . 34499 1 6 . 1 . 1 1 1 DG H8 H 1 7.238 0.002 . 1 . . 996 . A 1 DG H8 . 34499 1 7 . 1 . 1 1 1 DG C8 C 13 140.972 . . 1 . . 1617 . A 1 DG C8 . 34499 1 8 . 1 . 1 2 2 DG H1 H 1 11.652 0.002 . 1 . . 1021 . A 2 DG H1 . 34499 1 9 . 1 . 1 2 2 DG H1' H 1 5.877 0.003 . 1 . . 1246 . A 2 DG H1' . 34499 1 10 . 1 . 1 2 2 DG H2' H 1 2.422 0.003 . 1 . . 1247 . A 2 DG H2' . 34499 1 11 . 1 . 1 2 2 DG H2'' H 1 2.593 0.002 . 1 . . 1248 . A 2 DG H2'' . 34499 1 12 . 1 . 1 2 2 DG H3' H 1 4.987 0.0 . 1 . . 1311 . A 2 DG H3' . 34499 1 13 . 1 . 1 2 2 DG H8 H 1 7.489 0.001 . 1 . . 1002 . A 2 DG H8 . 34499 1 14 . 1 . 1 2 2 DG C8 C 13 137.183 . . 1 . . 1622 . A 2 DG C8 . 34499 1 15 . 1 . 1 3 3 DG H1' H 1 5.861 0.004 . 1 . . 1249 . A 3 DG H1' . 34499 1 16 . 1 . 1 3 3 DG H2' H 1 2.578 0.008 . 2 . . 1251 . A 3 DG H2' . 34499 1 17 . 1 . 1 3 3 DG H2'' H 1 2.515 0.004 . 2 . . 1252 . A 3 DG H2'' . 34499 1 18 . 1 . 1 3 3 DG H3' H 1 4.835 0.003 . 1 . . 1312 . A 3 DG H3' . 34499 1 19 . 1 . 1 3 3 DG H8 H 1 7.942 0.002 . 1 . . 1003 . A 3 DG H8 . 34499 1 20 . 1 . 1 3 3 DG C8 C 13 139.470 . . 1 . . 1625 . A 3 DG C8 . 34499 1 21 . 1 . 1 4 4 DA H1' H 1 6.021 0.002 . 1 . . 1253 . A 4 DA H1' . 34499 1 22 . 1 . 1 4 4 DA H2 H 1 7.790 0.0 . 1 . . 1269 . A 4 DA H2 . 34499 1 23 . 1 . 1 4 4 DA H2' H 1 2.375 0.006 . 1 . . 1254 . A 4 DA H2' . 34499 1 24 . 1 . 1 4 4 DA H2'' H 1 2.375 0.006 . 1 . . 1255 . A 4 DA H2'' . 34499 1 25 . 1 . 1 4 4 DA H3' H 1 4.737 0.004 . 1 . . 1313 . A 4 DA H3' . 34499 1 26 . 1 . 1 4 4 DA H8 H 1 7.976 0.001 . 1 . . 1004 . A 4 DA H8 . 34499 1 27 . 1 . 1 4 4 DA C8 C 13 141.758 . . 1 . . 1632 . A 4 DA C8 . 34499 1 28 . 1 . 1 5 5 DT H1' H 1 5.852 0.004 . 1 . . 1257 . A 5 DT H1' . 34499 1 29 . 1 . 1 5 5 DT H2' H 1 1.892 0.002 . 1 . . 1256 . A 5 DT H2' . 34499 1 30 . 1 . 1 5 5 DT H2'' H 1 2.301 0.002 . 1 . . 1258 . A 5 DT H2'' . 34499 1 31 . 1 . 1 5 5 DT H3' H 1 4.632 0.004 . 1 . . 1314 . A 5 DT H3' . 34499 1 32 . 1 . 1 5 5 DT H6 H 1 7.240 0.002 . 1 . . 997 . A 5 DT H6 . 34499 1 33 . 1 . 1 5 5 DT H71 H 1 1.527 0.003 . 1 . . 1025 . A 5 DT H71 . 34499 1 34 . 1 . 1 5 5 DT H72 H 1 1.527 0.003 . 1 . . 1025 . A 5 DT H72 . 34499 1 35 . 1 . 1 5 5 DT H73 H 1 1.527 0.003 . 1 . . 1025 . A 5 DT H73 . 34499 1 36 . 1 . 1 5 5 DT C6 C 13 139.167 . . 1 . . 1619 . A 5 DT C6 . 34499 1 37 . 1 . 1 6 6 DG H1 H 1 11.530 0.001 . 1 . . 1018 . A 6 DG H1 . 34499 1 38 . 1 . 1 6 6 DG H1' H 1 5.959 0.002 . 1 . . 1259 . A 6 DG H1' . 34499 1 39 . 1 . 1 6 6 DG H2' H 1 3.442 0.002 . 1 . . 1261 . A 6 DG H2' . 34499 1 40 . 1 . 1 6 6 DG H2'' H 1 2.873 0.002 . 1 . . 1260 . A 6 DG H2'' . 34499 1 41 . 1 . 1 6 6 DG H3' H 1 4.860 0.004 . 1 . . 1315 . A 6 DG H3' . 34499 1 42 . 1 . 1 6 6 DG H8 H 1 7.269 0.002 . 1 . . 998 . A 6 DG H8 . 34499 1 43 . 1 . 1 6 6 DG C8 C 13 142.013 . . 1 . . 1616 . A 6 DG C8 . 34499 1 44 . 1 . 1 7 7 DG H1 H 1 11.750 0.003 . 1 . . 1019 . A 7 DG H1 . 34499 1 45 . 1 . 1 7 7 DG H1' H 1 5.980 0.002 . 1 . . 1262 . A 7 DG H1' . 34499 1 46 . 1 . 1 7 7 DG H2' H 1 2.623 0.002 . 1 . . 1264 . A 7 DG H2' . 34499 1 47 . 1 . 1 7 7 DG H2'' H 1 2.875 0.001 . 1 . . 1263 . A 7 DG H2'' . 34499 1 48 . 1 . 1 7 7 DG H3' H 1 5.035 0.009 . 1 . . 1316 . A 7 DG H3' . 34499 1 49 . 1 . 1 7 7 DG H8 H 1 8.018 0.001 . 1 . . 1005 . A 7 DG H8 . 34499 1 50 . 1 . 1 7 7 DG C8 C 13 138.376 . . 1 . . 1626 . A 7 DG C8 . 34499 1 51 . 1 . 1 8 8 DG H1 H 1 11.300 0.002 . 1 . . 1024 . A 8 DG H1 . 34499 1 52 . 1 . 1 8 8 DG H1' H 1 5.963 0.004 . 1 . . 1266 . A 8 DG H1' . 34499 1 53 . 1 . 1 8 8 DG H2' H 1 2.007 0.002 . 1 . . 1268 . A 8 DG H2' . 34499 1 54 . 1 . 1 8 8 DG H2'' H 1 2.465 . . 1 . . 1267 . A 8 DG H2'' . 34499 1 55 . 1 . 1 8 8 DG H3' H 1 4.902 0.003 . 1 . . 1317 . A 8 DG H3' . 34499 1 56 . 1 . 1 8 8 DG H8 H 1 7.407 0.001 . 1 . . 1001 . A 8 DG H8 . 34499 1 57 . 1 . 1 8 8 DG C8 C 13 137.627 . . 1 . . 1620 . A 8 DG C8 . 34499 1 58 . 1 . 1 10 10 DC H5 H 1 5.983 . . 1 . . 1319 . A 10 DC H5 . 34499 1 59 . 1 . 1 10 10 DC H6 H 1 7.648 0.003 . 1 . . 1318 . A 10 DC H6 . 34499 1 60 . 1 . 1 10 10 DC C6 C 13 143.768 . . 1 . . 1613 . A 10 DC C6 . 34499 1 61 . 1 . 1 12 12 DC H1' H 1 5.768 0.0 . 1 . . 1303 . A 12 DC H1' . 34499 1 62 . 1 . 1 12 12 DC H2' H 1 1.947 0.01 . 1 . . 1309 . A 12 DC H2' . 34499 1 63 . 1 . 1 12 12 DC H2'' H 1 2.155 0.003 . 1 . . 1304 . A 12 DC H2'' . 34499 1 64 . 1 . 1 12 12 DC H5 H 1 5.630 . . 1 . . 1305 . A 12 DC H5 . 34499 1 65 . 1 . 1 12 12 DC H6 H 1 7.417 0.001 . 1 . . 1000 . A 12 DC H6 . 34499 1 66 . 1 . 1 12 12 DC C6 C 13 143.649 . . 1 . . 1614 . A 12 DC C6 . 34499 1 67 . 1 . 1 13 13 DA H1' H 1 5.837 0.001 . 1 . . 1306 . A 13 DA H1' . 34499 1 68 . 1 . 1 13 13 DA H2 H 1 7.583 0.002 . 1 . . 1327 . A 13 DA H2 . 34499 1 69 . 1 . 1 13 13 DA H2' H 1 2.047 0.008 . 2 . . 1307 . A 13 DA H2' . 34499 1 70 . 1 . 1 13 13 DA H2'' H 1 2.416 0.005 . 2 . . 1308 . A 13 DA H2'' . 34499 1 71 . 1 . 1 13 13 DA H3' H 1 4.799 . . 1 . . 1320 . A 13 DA H3' . 34499 1 72 . 1 . 1 13 13 DA H8 H 1 7.889 0.001 . 1 . . 1011 . A 13 DA H8 . 34499 1 73 . 1 . 1 13 13 DA C2 C 13 154.070 . . 1 . . 1328 . A 13 DA C2 . 34499 1 74 . 1 . 1 13 13 DA C8 C 13 141.445 . . 1 . . 1631 . A 13 DA C8 . 34499 1 75 . 1 . 1 14 14 GF2 H1' H 1 6.028 0.001 . 1 . . 1285 . A 14 GF2 H1' . 34499 1 76 . 1 . 1 14 14 GF2 H2' H 1 5.414 0.001 . 1 . . 1286 . A 14 GF2 H2' . 34499 1 77 . 1 . 1 14 14 GF2 H3' H 1 6.082 . . 1 . . 1287 . A 14 GF2 H3' . 34499 1 78 . 1 . 1 14 14 GF2 H8 H 1 7.188 0.003 . 1 . . 1010 . A 14 GF2 H8 . 34499 1 79 . 1 . 1 14 14 GF2 C8 C 13 140.447 . . 1 . . 1618 . A 14 GF2 C8 . 34499 1 80 . 1 . 1 14 14 GF2 HN1 H 1 10.913 0.002 . 1 . . 1013 . A 14 GF2 HN1 . 34499 1 81 . 1 . 1 15 15 LCG H1 H 1 11.299 0.001 . 1 . . 1022 . A 15 LCG H1 . 34499 1 82 . 1 . 1 15 15 LCG H1' H 1 5.951 0.0 . 1 . . 1289 . A 15 LCG H1' . 34499 1 83 . 1 . 1 15 15 LCG H2' H 1 5.207 0.001 . 1 . . 1288 . A 15 LCG H2' . 34499 1 84 . 1 . 1 15 15 LCG H3' H 1 4.873 0.003 . 1 . . 1290 . A 15 LCG H3' . 34499 1 85 . 1 . 1 15 15 LCG H8 H 1 7.333 0.002 . 1 . . 1009 . A 15 LCG H8 . 34499 1 86 . 1 . 1 15 15 LCG C8 C 13 136.129 . . 1 . . 1621 . A 15 LCG C8 . 34499 1 87 . 1 . 1 16 16 DG H1 H 1 11.724 0.002 . 1 . . 1016 . A 16 DG H1 . 34499 1 88 . 1 . 1 16 16 DG H1' H 1 6.065 0.004 . 1 . . 1282 . A 16 DG H1' . 34499 1 89 . 1 . 1 16 16 DG H2' H 1 3.212 0.001 . 1 . . 1283 . A 16 DG H2' . 34499 1 90 . 1 . 1 16 16 DG H2'' H 1 2.406 0.001 . 1 . . 1284 . A 16 DG H2'' . 34499 1 91 . 1 . 1 16 16 DG H3' H 1 4.769 0.003 . 1 . . 1291 . A 16 DG H3' . 34499 1 92 . 1 . 1 16 16 DG H8 H 1 7.651 0.002 . 1 . . 1008 . A 16 DG H8 . 34499 1 93 . 1 . 1 16 16 DG C8 C 13 138.302 . . 1 . . 1623 . A 16 DG C8 . 34499 1 94 . 1 . 1 17 17 DG H1 H 1 11.065 0.002 . 1 . . 1014 . A 17 DG H1 . 34499 1 95 . 1 . 1 17 17 DG H1' H 1 6.282 0.0 . 1 . . 1279 . A 17 DG H1' . 34499 1 96 . 1 . 1 17 17 DG H2' H 1 2.507 0.006 . 1 . . 1281 . A 17 DG H2' . 34499 1 97 . 1 . 1 17 17 DG H2'' H 1 2.561 0.001 . 1 . . 1280 . A 17 DG H2'' . 34499 1 98 . 1 . 1 17 17 DG H3' H 1 4.996 . . 1 . . 1324 . A 17 DG H3' . 34499 1 99 . 1 . 1 17 17 DG H8 H 1 7.795 0.004 . 1 . . 1628 . A 17 DG H8 . 34499 1 100 . 1 . 1 17 17 DG C8 C 13 138.109 . . 1 . . 1629 . A 17 DG C8 . 34499 1 101 . 1 . 1 18 18 DA H1' H 1 6.546 0.001 . 1 . . 1293 . A 18 DA H1' . 34499 1 102 . 1 . 1 18 18 DA H2 H 1 8.317 0.001 . 1 . . 1297 . A 18 DA H2 . 34499 1 103 . 1 . 1 18 18 DA H2' H 1 3.176 0.001 . 1 . . 1294 . A 18 DA H2' . 34499 1 104 . 1 . 1 18 18 DA H2'' H 1 2.881 0.002 . 1 . . 1295 . A 18 DA H2'' . 34499 1 105 . 1 . 1 18 18 DA H3' H 1 4.892 . . 1 . . 1325 . A 18 DA H3' . 34499 1 106 . 1 . 1 18 18 DA H8 H 1 8.554 0.002 . 1 . . 1292 . A 18 DA H8 . 34499 1 107 . 1 . 1 18 18 DA C8 C 13 143.313 . . 1 . . 1630 . A 18 DA C8 . 34499 1 108 . 1 . 1 19 19 DC H1' H 1 6.358 0.004 . 1 . . 1300 . A 19 DC H1' . 34499 1 109 . 1 . 1 19 19 DC H2' H 1 2.445 0.004 . 1 . . 1301 . A 19 DC H2' . 34499 1 110 . 1 . 1 19 19 DC H2'' H 1 2.642 0.001 . 1 . . 1302 . A 19 DC H2'' . 34499 1 111 . 1 . 1 19 19 DC H5 H 1 6.091 . . 1 . . 1299 . A 19 DC H5 . 34499 1 112 . 1 . 1 19 19 DC H6 H 1 7.949 0.001 . 1 . . 1298 . A 19 DC H6 . 34499 1 113 . 1 . 1 19 19 DC C6 C 13 145.052 . . 1 . . 1612 . A 19 DC C6 . 34499 1 114 . 1 . 1 20 20 DG H1 H 1 11.941 0.004 . 1 . . 1012 . A 20 DG H1 . 34499 1 115 . 1 . 1 20 20 DG H1' H 1 5.985 0.002 . 1 . . 1270 . A 20 DG H1' . 34499 1 116 . 1 . 1 20 20 DG H2' H 1 2.982 0.004 . 1 . . 1271 . A 20 DG H2' . 34499 1 117 . 1 . 1 20 20 DG H2'' H 1 2.982 0.004 . 1 . . 1272 . A 20 DG H2'' . 34499 1 118 . 1 . 1 20 20 DG H3' H 1 4.815 0.002 . 1 . . 1321 . A 20 DG H3' . 34499 1 119 . 1 . 1 20 20 DG H8 H 1 7.339 0.001 . 1 . . 999 . A 20 DG H8 . 34499 1 120 . 1 . 1 20 20 DG C8 C 13 141.750 . . 1 . . 1615 . A 20 DG C8 . 34499 1 121 . 1 . 1 21 21 DG H1 H 1 11.555 0.003 . 1 . . 1017 . A 21 DG H1 . 34499 1 122 . 1 . 1 21 21 DG H1' H 1 6.078 0.002 . 1 . . 1273 . A 21 DG H1' . 34499 1 123 . 1 . 1 21 21 DG H2' H 1 2.824 0.005 . 1 . . 1275 . A 21 DG H2' . 34499 1 124 . 1 . 1 21 21 DG H2'' H 1 2.870 0.003 . 1 . . 1274 . A 21 DG H2'' . 34499 1 125 . 1 . 1 21 21 DG H3' H 1 5.094 0.002 . 1 . . 1322 . A 21 DG H3' . 34499 1 126 . 1 . 1 21 21 DG H8 H 1 8.095 0.002 . 1 . . 1006 . A 21 DG H8 . 34499 1 127 . 1 . 1 21 21 DG C8 C 13 138.652 . . 1 . . 1627 . A 21 DG C8 . 34499 1 128 . 1 . 1 22 22 DG H1 H 1 11.387 0.001 . 1 . . 1015 . A 22 DG H1 . 34499 1 129 . 1 . 1 22 22 DG H1' H 1 6.439 0.001 . 1 . . 1276 . A 22 DG H1' . 34499 1 130 . 1 . 1 22 22 DG H2' H 1 2.637 0.002 . 1 . . 1278 . A 22 DG H2' . 34499 1 131 . 1 . 1 22 22 DG H2'' H 1 2.537 . . 1 . . 1277 . A 22 DG H2'' . 34499 1 132 . 1 . 1 22 22 DG H3' H 1 4.740 0.001 . 1 . . 1323 . A 22 DG H3' . 34499 1 133 . 1 . 1 22 22 DG H8 H 1 7.789 0.002 . 1 . . 1007 . A 22 DG H8 . 34499 1 134 . 1 . 1 22 22 DG C8 C 13 138.088 . . 1 . . 1624 . A 22 DG C8 . 34499 1 stop_ save_