################################### # 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_PCB_in_oat_phyA_as_Pfr _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode PCB_in_oat_phyA_as_Pfr _Assigned_chem_shift_list.Entry_ID 27434 _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-15N HSQC' . . . 27434 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 1 1 SER HG H 1 6.9 0.1 . 1 . . . . . 63 SER HG . 27434 1 2 . 1 1 5 5 ILE HG12 H 1 2.2 0.1 . 1 . . . . . 67 ILE HG1 . 27434 1 3 . 1 1 5 5 ILE HG13 H 1 2.2 0.1 . 1 . . . . . 67 ILE HG1 . 27434 1 4 . 1 1 5 5 ILE HG21 H 1 2.2 0.1 . 1 . . . . . 67 ILE HG2 . 27434 1 5 . 1 1 5 5 ILE HG22 H 1 2.2 0.1 . 1 . . . . . 67 ILE HG2 . 27434 1 6 . 1 1 5 5 ILE HG23 H 1 2.2 0.1 . 1 . . . . . 67 ILE HG2 . 27434 1 7 . 1 1 5 5 ILE HD11 H 1 1.3 0.1 . 1 . . . . . 67 ILE HD1 . 27434 1 8 . 1 1 5 5 ILE HD12 H 1 1.3 0.1 . 1 . . . . . 67 ILE HD1 . 27434 1 9 . 1 1 5 5 ILE HD13 H 1 1.3 0.1 . 1 . . . . . 67 ILE HD1 . 27434 1 10 . 1 1 7 7 TYR HD2 H 1 9.4 0.1 . 1 . . . . . 69 TYR HD2 . 27434 1 11 . 1 1 7 7 TYR HE2 H 1 10.1 0.1 . 1 . . . . . 69 TYR HE2 . 27434 1 12 . 1 1 179 179 TYR HB2 H 1 3.2 0.1 . 1 . . . . . 241 TYR HB . 27434 1 13 . 1 1 179 179 TYR HB3 H 1 3.2 0.1 . 1 . . . . . 241 TYR HB . 27434 1 14 . 1 1 179 179 TYR HD2 H 1 8.6 0.1 . 1 . . . . . 241 TYR HD2 . 27434 1 15 . 1 1 179 179 TYR HE2 H 1 8.8 0.1 . 1 . . . . . 241 TYR HE2 . 27434 1 16 . 1 1 180 180 LYS H H 1 12.3 0.1 . 1 . . . . . 242 LYS HN . 27434 1 17 . 1 1 181 181 PHE HD1 H 1 8.5 0.1 . 1 . . . . . 243 PHE HD1 . 27434 1 18 . 1 1 181 181 PHE HE1 H 1 7.9 0.1 . 1 . . . . . 243 PHE HE1 . 27434 1 19 . 1 1 181 181 PHE HZ H 1 7.0 0.1 . 1 . . . . . 243 PHE HZ . 27434 1 20 . 1 1 186 186 HSD H H 1 11.7 0.1 . 1 . . . . . 248 GLY HN . 27434 1 21 . 1 1 186 186 HSD HA2 H 1 4.5 0.1 . 1 . . . . . 248 GLY HA . 27434 1 22 . 1 1 186 186 HSD HA3 H 1 4.5 0.1 . 1 . . . . . 248 GLY HA . 27434 1 23 . 1 1 188 188 GLU H H 1 10.8 0.1 . 1 . . . . . 250 GLU HN . 27434 1 24 . 1 1 188 188 GLU HA H 1 5.5 0.1 . 1 . . . . . 250 GLU HA . 27434 1 25 . 1 1 206 206 TYR HB2 H 1 3.7 0.1 . 1 . . . . . 268 TYR HB . 27434 1 26 . 1 1 206 206 TYR HB3 H 1 3.7 0.1 . 1 . . . . . 268 TYR HB . 27434 1 27 . 1 1 206 206 TYR HE2 H 1 10.5 0.1 . 1 . . . . . 268 TYR HE2 . 27434 1 28 . 1 1 209 209 THR HB H 1 4.7 0.1 . 1 . . . . . 271 THR HB . 27434 1 29 . 1 1 209 209 THR HG1 H 1 9.7 0.1 . 1 . . . . . 271 THR HG1 . 27434 1 30 . 1 1 210 210 ASP HA H 1 5.3 0.1 . 1 . . . . . 272 ASP HA . 27434 1 31 . 1 1 210 210 ASP HB2 H 1 2.9 0.1 . 1 . . . . . 272 ASP HB . 27434 1 32 . 1 1 210 210 ASP HB3 H 1 2.9 0.1 . 1 . . . . . 272 ASP HB . 27434 1 33 . 1 1 211 211 ILE HA H 1 4.8 0.1 . 1 . . . . . 273 ILE HA . 27434 1 34 . 1 1 211 211 ILE HG12 H 1 1.4 0.1 . 1 . . . . . 273 ILE HG1 . 27434 1 35 . 1 1 211 211 ILE HG13 H 1 1.4 0.1 . 1 . . . . . 273 ILE HG1 . 27434 1 36 . 1 1 211 211 ILE HD11 H 1 2.0 0.1 . 1 . . . . . 273 ILE HD1 . 27434 1 37 . 1 1 211 211 ILE HD12 H 1 2.0 0.1 . 1 . . . . . 273 ILE HD1 . 27434 1 38 . 1 1 211 211 ILE HD13 H 1 2.0 0.1 . 1 . . . . . 273 ILE HD1 . 27434 1 39 . 1 1 212 212 PRO HB2 H 1 2.9 0.1 . 1 . . . . . 274 PRO HB . 27434 1 40 . 1 1 212 212 PRO HB3 H 1 2.9 0.1 . 1 . . . . . 274 PRO HB . 27434 1 41 . 1 1 212 212 PRO HG2 H 1 3.7 0.1 . 1 . . . . . 274 PRO HG . 27434 1 42 . 1 1 212 212 PRO HG3 H 1 3.7 0.1 . 1 . . . . . 274 PRO HG . 27434 1 43 . 1 1 212 212 PRO HD2 H 1 6.2 0.1 . 1 . . . . . 274 PRO HD . 27434 1 44 . 1 1 212 212 PRO HD3 H 1 6.2 0.1 . 1 . . . . . 274 PRO HD . 27434 1 45 . 1 1 215 215 ALA HB1 H 1 2.3 0.1 . 1 . . . . . 277 ALA HB . 27434 1 46 . 1 1 215 215 ALA HB2 H 1 2.3 0.1 . 1 . . . . . 277 ALA HB . 27434 1 47 . 1 1 215 215 ALA HB3 H 1 2.3 0.1 . 1 . . . . . 277 ALA HB . 27434 1 48 . 1 1 219 219 PHE HE1 H 1 7.7 0.1 . 1 . . . . . 281 PHE HE1 . 27434 1 49 . 1 1 219 219 PHE HZ H 1 7.1 0.1 . 1 . . . . . 281 PHE HZ . 27434 1 50 . 1 1 225 225 ARG HD2 H 1 5.0 0.1 . 1 . . . . . 287 ARG HD . 27434 1 51 . 1 1 225 225 ARG HD3 H 1 5.0 0.1 . 1 . . . . . 287 ARG HD . 27434 1 52 . 1 1 225 225 ARG HE H 1 10.0 0.1 . 1 . . . . . 287 ARG HE . 27434 1 53 . 1 1 225 225 ARG HH22 H 1 9.9 0.1 . 1 . . . . . 287 ARG HH22 . 27434 1 54 . 1 1 227 227 ILE HD11 H 1 1.9 0.1 . 1 . . . . . 289 ILE HD1 . 27434 1 55 . 1 1 227 227 ILE HD12 H 1 1.9 0.1 . 1 . . . . . 289 ILE HD1 . 27434 1 56 . 1 1 227 227 ILE HD13 H 1 1.9 0.1 . 1 . . . . . 289 ILE HD1 . 27434 1 57 . 1 1 255 255 ARG HH11 H 1 11.7 0.1 . 1 . . . . . 317 ARG HH11 . 27434 1 58 . 1 1 255 255 ARG HH22 H 1 8.5 0.1 . 1 . . . . . 317 ARG HH22 . 27434 1 59 . 1 1 257 257 PRO HA H 1 5.8 0.1 . 1 . . . . . 319 PRO HA . 27434 1 60 . 1 1 257 257 PRO HB2 H 1 2.9 0.1 . 1 . . . . . 319 PRO HB . 27434 1 61 . 1 1 257 257 PRO HB3 H 1 2.9 0.1 . 1 . . . . . 319 PRO HB . 27434 1 62 . 1 1 258 258 HSE H H 1 12.4 0.1 . 1 . . . . . 320 HIS HN . 27434 1 63 . 1 1 258 258 HSE HA H 1 5.0 0.1 . 1 . . . . . 320 HIS HA . 27434 1 64 . 1 1 260 260 CYS H H 1 12.0 0.1 . 1 . . . . . 322 CYS HN . 27434 1 65 . 1 1 260 260 CYS HA H 1 5.8 0.1 . 1 . . . . . 322 CYS HA . 27434 1 66 . 1 1 260 260 CYS HB2 H 1 4.9 0.1 . 1 . . . . . 322 CYS HB . 27434 1 67 . 1 1 260 260 CYS HB3 H 1 4.9 0.1 . 1 . . . . . 322 CYS HB . 27434 1 68 . 1 1 261 261 HSE HA H 1 5.4 0.1 . 1 . . . . . 323 HIS HA . 27434 1 69 . 1 1 261 261 HSE HB2 H 1 4.3 0.1 . 1 . . . . . 323 HIS HB . 27434 1 70 . 1 1 261 261 HSE HB3 H 1 4.3 0.1 . 1 . . . . . 323 HIS HB . 27434 1 71 . 1 1 261 261 HSE HE1 H 1 12.3 0.1 . 1 . . . . . 323 HIS HE1 . 27434 1 72 . 1 1 261 261 HSE HE2 H 1 13.5 0.1 . 1 . . . . . 323 HIS HE2 . 27434 1 73 . 1 1 264 264 TYR HD1 H 1 10.5 0.1 . 1 . . . . . 326 TYR HD1 . 27434 1 74 . 1 1 264 264 TYR HE1 H 1 11.7 0.1 . 1 . . . . . 326 TYR HE1 . 27434 1 75 . 1 1 264 264 TYR HE2 H 1 10.8 0.1 . 1 . . . . . 326 TYR HE2 . 27434 1 76 . 1 1 264 264 TYR HH H 1 10.0 0.1 . 1 . . . . . 326 TYR HH . 27434 1 77 . 1 1 268 268 MET HE1 H 1 3.3 0.1 . 1 . . . . . 330 MET HE . 27434 1 78 . 1 1 268 268 MET HE2 H 1 3.3 0.1 . 1 . . . . . 330 MET HE . 27434 1 79 . 1 1 268 268 MET HE3 H 1 3.3 0.1 . 1 . . . . . 330 MET HE . 27434 1 80 . 1 1 273 273 SER HB2 H 1 4.0 0.1 . 1 . . . . . 335 SER HB . 27434 1 81 . 1 1 273 273 SER HB3 H 1 4.0 0.1 . 1 . . . . . 335 SER HB . 27434 1 82 . 1 1 275 275 VAL HB H 1 2.3 0.1 . 1 . . . . . 337 VAL HB . 27434 1 83 . 1 1 275 275 VAL HG11 H 1 1.1 0.1 . 1 . . . . . 337 VAL HG1 . 27434 1 84 . 1 1 275 275 VAL HG12 H 1 1.1 0.1 . 1 . . . . . 337 VAL HG1 . 27434 1 85 . 1 1 275 275 VAL HG13 H 1 1.1 0.1 . 1 . . . . . 337 VAL HG1 . 27434 1 86 . 1 1 306 306 LEU HB2 H 1 2.9 0.1 . 1 . . . . . 368 LEU HB . 27434 1 87 . 1 1 306 306 LEU HB3 H 1 2.9 0.1 . 1 . . . . . 368 LEU HB . 27434 1 88 . 1 1 306 306 LEU HD11 H 1 1.8 0.1 . 1 . . . . . 368 LEU HD1 . 27434 1 89 . 1 1 306 306 LEU HD12 H 1 1.8 0.1 . 1 . . . . . 368 LEU HD1 . 27434 1 90 . 1 1 306 306 LEU HD13 H 1 1.8 0.1 . 1 . . . . . 368 LEU HD1 . 27434 1 91 . 1 1 308 308 VAL HG11 H 1 1.1 0.1 . 1 . . . . . 370 VAL HG1 . 27434 1 92 . 1 1 308 308 VAL HG12 H 1 1.1 0.1 . 1 . . . . . 370 VAL HG1 . 27434 1 93 . 1 1 308 308 VAL HG13 H 1 1.1 0.1 . 1 . . . . . 370 VAL HG1 . 27434 1 94 . 1 1 310 310 HSE HD2 H 1 11.5 0.1 . 1 . . . . . 372 HIS HD2 . 27434 1 95 . 1 1 310 310 HSE HE1 H 1 9.9 0.1 . 1 . . . . . 372 HIS HE1 . 27434 1 96 . 1 1 310 310 HSE HE2 H 1 12.8 0.1 . 1 . . . . . 372 HIS HE2 . 27434 1 97 . 1 1 486 486 ARG HB2 H 1 3.3 0.1 . 1 . . . . . 548 ARG HB . 27434 1 98 . 1 1 486 486 ARG HB3 H 1 3.3 0.1 . 1 . . . . . 548 ARG HB . 27434 1 99 . 1 1 487 487 MET HG2 H 1 4.3 0.1 . 1 . . . . . 549 MET HG . 27434 1 100 . 1 1 487 487 MET HG3 H 1 4.3 0.1 . 1 . . . . . 549 MET HG . 27434 1 101 . 1 1 487 487 MET HE1 H 1 2.9 0.1 . 1 . . . . . 549 MET HE . 27434 1 102 . 1 1 487 487 MET HE2 H 1 2.9 0.1 . 1 . . . . . 549 MET HE . 27434 1 103 . 1 1 487 487 MET HE3 H 1 2.9 0.1 . 1 . . . . . 549 MET HE . 27434 1 104 . 1 1 492 492 SER HB2 H 1 5.2 0.1 . 1 . . . . . 554 SER HB . 27434 1 105 . 1 1 492 492 SER HB3 H 1 5.2 0.1 . 1 . . . . . 554 SER HB . 27434 1 106 . 1 1 492 492 SER HG H 1 6.8 0.1 . 1 . . . . . 554 SER HG . 27434 1 stop_ save_