################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25475 _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-1H NOESY' . . . 25475 1 2 '2D 1H-1H TOCSY' . . . 25475 1 3 '2D 1H-1H NOESY' . . . 25475 1 4 '2D 1H-13C HSQC aliphatic' . . . 25475 1 5 '2D 1H-15N HSQC' . . . 25475 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.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 LYS H H 1 8.399 0.001 . . . . . A 267 LYS H1 . 25475 1 2 . 1 1 2 2 HIS H H 1 8.586 0.002 . . . . . A 268 HIS H . 25475 1 3 . 1 1 3 3 GLN H H 1 8.478 0.002 . . . . . A 269 GLN H . 25475 1 4 . 1 1 5 5 GLY H H 1 8.808 0.001 . . . . . A 271 GLY H . 25475 1 5 . 1 1 6 6 GLY H H 1 8.702 0 . . . . . A 272 GLY H . 25475 1 6 . 1 1 7 7 GLY H H 1 8.438 0.002 . . . . . A 273 GLY H . 25475 1 7 . 1 1 8 8 LYS H H 1 8.267 0.001 . . . . . A 274 LYS H . 25475 1 8 . 1 1 9 9 VAL H H 1 8.312 0.002 . . . . . A 275 VAL H . 25475 1 9 . 1 1 10 10 GLN H H 1 8.624 0.002 . . . . . A 276 GLN H . 25475 1 10 . 1 1 11 11 ILE H H 1 8.479 0.002 . . . . . A 277 ILE H . 25475 1 11 . 1 1 12 12 ILE H H 1 8.447 0.001 . . . . . A 278 ILE H . 25475 1 12 . 1 1 13 13 ASN H H 1 8.691 0.002 . . . . . A 279 ASN H . 25475 1 13 . 1 1 14 14 LYS H H 1 8.499 0.002 . . . . . A 280 LYS H . 25475 1 14 . 1 1 15 15 LYS H H 1 8.407 0.001 . . . . . A 281 LYS H . 25475 1 15 . 1 1 16 16 LEU H H 1 8.257 0.003 . . . . . A 282 LEU H . 25475 1 16 . 1 1 17 17 ASP H H 1 8.44 0.003 . . . . . A 283 ASP H . 25475 1 17 . 1 1 18 18 LEU H H 1 8.496 0.002 . . . . . A 284 LEU H . 25475 1 18 . 1 1 19 19 SER H H 1 8.439 0.002 . . . . . A 285 SER H . 25475 1 19 . 1 1 20 20 ASN H H 1 8.37 0.003 . . . . . A 286 ASN H . 25475 1 20 . 1 1 21 21 VAL H H 1 8.036 0.002 . . . . . A 287 VAL H . 25475 1 21 . 1 1 22 22 GLN H H 1 8.556 0.002 . . . . . A 288 GLN H . 25475 1 22 . 1 1 23 23 SER H H 1 8.442 0.002 . . . . . A 289 SER H . 25475 1 23 . 1 1 24 24 LYS H H 1 8.523 0.001 . . . . . A 290 LYS H . 25475 1 24 . 1 1 25 25 CYS H H 1 8.464 0.001 . . . . . A 291 CYS H . 25475 1 25 . 1 1 26 26 GLY H H 1 8.63 0.001 . . . . . A 292 GLY H . 25475 1 26 . 1 1 27 27 SER H H 1 8.363 0.002 . . . . . A 293 SER H . 25475 1 27 . 1 1 28 28 LYS H H 1 8.593 0.002 . . . . . A 294 LYS H . 25475 1 28 . 1 1 29 29 ASP H H 1 8.282 0.001 . . . . . A 295 ASP H . 25475 1 29 . 1 1 30 30 ASN H H 1 8.372 0.003 . . . . . A 296 ASN H . 25475 1 30 . 1 1 31 31 ILE H H 1 8.08 0.001 . . . . . A 297 ILE H . 25475 1 31 . 1 1 32 32 LYS H H 1 8.428 0.002 . . . . . A 298 LYS H . 25475 1 32 . 1 1 33 33 HIS H H 1 8.512 0.009 . . . . . A 299 HIS H . 25475 1 33 . 1 1 34 34 VAL H H 1 8.319 0.007 . . . . . A 300 VAL H . 25475 1 34 . 1 1 36 36 GLY H H 1 8.794 0.001 . . . . . A 302 GLY H . 25475 1 35 . 1 1 37 37 GLY H H 1 8.461 0.001 . . . . . A 303 GLY H . 25475 1 36 . 1 1 38 38 GLY H H 1 8.465 0.001 . . . . . A 304 GLY H . 25475 1 37 . 1 1 39 39 SER H H 1 8.344 0.001 . . . . . A 305 SER H . 25475 1 38 . 1 1 40 40 VAL H H 1 8.291 0.002 . . . . . A 306 VAL H . 25475 1 39 . 1 1 41 41 GLN H H 1 8.559 0.001 . . . . . A 307 GLN H . 25475 1 40 . 1 1 42 42 ILE H H 1 8.415 0.002 . . . . . A 308 ILE H . 25475 1 41 . 1 1 43 43 VAL H H 1 8.336 0.001 . . . . . A 309 VAL H . 25475 1 42 . 1 1 44 44 TYR H H 1 8.598 0.002 . . . . . A 310 TYR H . 25475 1 43 . 1 1 45 45 LYS H H 1 8.291 0.001 . . . . . A 311 LYS H . 25475 1 stop_ save_