################################### # 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 2062 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 2062 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 2 2 CYS H H 1 8.63 . . 1 . . . . . . . . 2062 1 2 . 1 1 3 3 GLY H H 1 8.95 . . 1 . . . . . . . . 2062 1 3 . 1 1 4 4 GLY H H 1 8.63 . . 1 . . . . . . . . 2062 1 4 . 1 1 5 5 MET H H 1 7.89 . . 1 . . . . . . . . 2062 1 5 . 1 1 6 6 LYS H H 1 8.35 . . 1 . . . . . . . . 2062 1 6 . 1 1 7 7 GLN H H 1 8.14 . . 1 . . . . . . . . 2062 1 7 . 1 1 8 8 LEU H H 1 7.68 . . 1 . . . . . . . . 2062 1 8 . 1 1 9 9 GLU H H 1 8.55 . . 1 . . . . . . . . 2062 1 9 . 1 1 10 10 ASP H H 1 8.37 . . 1 . . . . . . . . 2062 1 10 . 1 1 11 11 LYS H H 1 7.97 . . 1 . . . . . . . . 2062 1 11 . 1 1 12 12 VAL H H 1 8.41 . . 1 . . . . . . . . 2062 1 12 . 1 1 13 13 GLU H H 1 7.88 . . 1 . . . . . . . . 2062 1 13 . 1 1 14 14 GLU H H 1 8.23 . . 1 . . . . . . . . 2062 1 14 . 1 1 15 15 LEU H H 1 8.68 . . 1 . . . . . . . . 2062 1 15 . 1 1 16 16 LEU H H 1 8.92 . . 1 . . . . . . . . 2062 1 16 . 1 1 17 17 SER H H 1 7.77 . . 1 . . . . . . . . 2062 1 17 . 1 1 18 18 LYS H H 1 8.35 . . 1 . . . . . . . . 2062 1 18 . 1 1 19 19 ASN H H 1 8.85 . . 1 . . . . . . . . 2062 1 19 . 1 1 20 20 TYR H H 1 8.32 . . 1 . . . . . . . . 2062 1 20 . 1 1 21 21 HIS H H 1 8.05 . . 1 . . . . . . . . 2062 1 21 . 1 1 22 22 LEU H H 1 8.77 . . 1 . . . . . . . . 2062 1 22 . 1 1 23 23 GLU H H 1 8.85 . . 1 . . . . . . . . 2062 1 23 . 1 1 24 24 ASN H H 1 7.84 . . 1 . . . . . . . . 2062 1 24 . 1 1 25 25 GLU H H 1 8.11 . . 1 . . . . . . . . 2062 1 25 . 1 1 26 26 VAL H H 1 8.69 . . 1 . . . . . . . . 2062 1 26 . 1 1 27 27 ALA H H 1 7.76 . . 1 . . . . . . . . 2062 1 27 . 1 1 28 28 ARG H H 1 7.88 . . 1 . . . . . . . . 2062 1 28 . 1 1 29 29 LEU H H 1 8.51 . . 1 . . . . . . . . 2062 1 29 . 1 1 30 30 LYS H H 1 8.91 . . 1 . . . . . . . . 2062 1 30 . 1 1 31 31 LYS H H 1 7.41 . . 1 . . . . . . . . 2062 1 31 . 1 1 32 32 LEU H H 1 7.63 . . 1 . . . . . . . . 2062 1 32 . 1 1 33 33 VAL H H 1 8.11 . . 1 . . . . . . . . 2062 1 33 . 1 1 34 34 GLY H H 1 7.88 . . 1 . . . . . . . . 2062 1 34 . 1 1 35 35 GLU H H 1 7.98 . . 1 . . . . . . . . 2062 1 35 . 1 1 36 36 ARG H H 1 8.12 . . 1 . . . . . . . . 2062 1 stop_ save_