################################### # 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 34166 _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 $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-1H NOESY' . . . 34166 1 2 '2D 1H-1H TOCSY' . . . 34166 1 3 '2D DQF-COSY' . . . 34166 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 9XQ 1HD H 1 8.038 0.000 . . . . . . A 1 9XQ 2HD . 34166 1 2 . 1 1 1 1 9XQ 2HD H 1 7.864 0.001 . . . . . . A 1 9XQ 2HD . 34166 1 3 . 1 1 1 1 9XQ 2HE H 1 7.560 0.002 . . . . . . A 1 9XQ 2HE . 34166 1 4 . 1 1 1 1 9XQ 3HE H 1 9.343 0.003 . . . . . . A 1 9XQ 3HE . 34166 1 5 . 1 1 1 1 9XQ HZ H 1 7.475 0.005 . . . . . . A 1 9XQ HZ . 34166 1 6 . 1 1 2 2 ALA H H 1 8.723 0.000 . . . . . . A 2 ALA H . 34166 1 7 . 1 1 2 2 ALA HA H 1 4.676 0.000 . . . . . . A 2 ALA HA . 34166 1 8 . 1 1 2 2 ALA HB1 H 1 1.646 0.000 . . . . . . A 2 ALA HB1 . 34166 1 9 . 1 1 2 2 ALA HB2 H 1 1.646 0.000 . . . . . . A 2 ALA HB2 . 34166 1 10 . 1 1 2 2 ALA HB3 H 1 1.646 0.000 . . . . . . A 2 ALA HB3 . 34166 1 11 . 1 1 3 3 CYS H H 1 8.750 0.000 . . . . . . A 3 CYS H . 34166 1 12 . 1 1 3 3 CYS HA H 1 4.559 0.000 . . . . . . A 3 CYS HA . 34166 1 13 . 1 1 3 3 CYS HB2 H 1 3.416 0.001 . . . . . . A 3 CYS HB2 . 34166 1 14 . 1 1 3 3 CYS HB3 H 1 3.201 0.000 . . . . . . A 3 CYS HB3 . 34166 1 15 . 1 1 4 4 ARG H H 1 8.269 0.000 . . . . . . A 4 ARG H . 34166 1 16 . 1 1 4 4 ARG HA H 1 4.094 0.000 . . . . . . A 4 ARG HA . 34166 1 17 . 1 1 4 4 ARG HB2 H 1 1.630 0.000 . . . . . . A 4 ARG HB2 . 34166 1 18 . 1 1 4 4 ARG HB3 H 1 1.400 0.000 . . . . . . A 4 ARG HB3 . 34166 1 19 . 1 1 4 4 ARG HG2 H 1 1.231 0.000 . . . . . . A 4 ARG HG2 . 34166 1 20 . 1 1 4 4 ARG HG3 H 1 1.147 0.001 . . . . . . A 4 ARG HG3 . 34166 1 21 . 1 1 4 4 ARG HD2 H 1 3.022 0.000 . . . . . . A 4 ARG HD2 . 34166 1 22 . 1 1 4 4 ARG HD3 H 1 3.022 0.000 . . . . . . A 4 ARG HD3 . 34166 1 23 . 1 1 4 4 ARG HE H 1 7.052 0.002 . . . . . . A 4 ARG HE . 34166 1 24 . 1 1 5 5 PHE H H 1 8.101 0.001 . . . . . . A 5 PHE H . 34166 1 25 . 1 1 5 5 PHE HA H 1 4.608 0.000 . . . . . . A 5 PHE HA . 34166 1 26 . 1 1 5 5 PHE HB2 H 1 2.700 0.000 . . . . . . A 5 PHE HB2 . 34166 1 27 . 1 1 5 5 PHE HB3 H 1 2.643 0.000 . . . . . . A 5 PHE HB3 . 34166 1 28 . 1 1 5 5 PHE HD1 H 1 7.169 0.000 . . . . . . A 5 PHE HD1 . 34166 1 29 . 1 1 5 5 PHE HD2 H 1 7.169 0.000 . . . . . . A 5 PHE HD2 . 34166 1 30 . 1 1 5 5 PHE HE1 H 1 7.273 0.000 . . . . . . A 5 PHE HE1 . 34166 1 31 . 1 1 5 5 PHE HE2 H 1 7.273 0.000 . . . . . . A 5 PHE HE2 . 34166 1 32 . 1 1 5 5 PHE HZ H 1 7.223 0.000 . . . . . . A 5 PHE HZ . 34166 1 33 . 1 1 6 6 PHE H H 1 8.149 0.000 . . . . . . A 6 PHE H . 34166 1 34 . 1 1 6 6 PHE HA H 1 4.756 0.000 . . . . . . A 6 PHE HA . 34166 1 35 . 1 1 6 6 PHE HB2 H 1 3.342 0.000 . . . . . . A 6 PHE HB2 . 34166 1 36 . 1 1 6 6 PHE HB3 H 1 3.047 0.000 . . . . . . A 6 PHE HB3 . 34166 1 37 . 1 1 6 6 PHE HD1 H 1 7.426 0.000 . . . . . . A 6 PHE HD1 . 34166 1 38 . 1 1 6 6 PHE HD2 H 1 7.426 0.000 . . . . . . A 6 PHE HD2 . 34166 1 39 . 1 1 6 6 PHE HE1 H 1 7.332 0.000 . . . . . . A 6 PHE HE1 . 34166 1 40 . 1 1 6 6 PHE HE2 H 1 7.332 0.000 . . . . . . A 6 PHE HE2 . 34166 1 41 . 1 1 7 7 CYS H H 1 8.126 0.000 . . . . . . A 7 CYS H . 34166 1 42 . 1 1 7 7 CYS HA H 1 4.666 0.000 . . . . . . A 7 CYS HA . 34166 1 43 . 1 1 7 7 CYS HB2 H 1 3.307 0.000 . . . . . . A 7 CYS HB2 . 34166 1 44 . 1 1 7 7 CYS HB3 H 1 3.239 0.000 . . . . . . A 7 CYS HB3 . 34166 1 stop_ save_