################################### # 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5021 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 'carbon chemical shifts are obtained by natural abundance' _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 NOESY 1 $sample_1 . 5021 1 2 DQF-COSY 1 $sample_1 . 5021 1 3 E-COSY 1 $sample_1 . 5021 1 4 C13-HSQC 1 $sample_1 . 5021 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 HA H 1 5.27 0.003 . 1 . . . . . . . . 5021 1 2 . 1 1 2 2 CYS CA C 13 52.16 0.01 . 1 . . . . . . . . 5021 1 3 . 1 1 2 2 CYS CB C 13 45.77 0.01 . 1 . . . . . . . . 5021 1 4 . 1 1 3 3 TYR HA H 1 4.85 0.003 . 1 . . . . . . . . 5021 1 5 . 1 1 3 3 TYR CA C 13 52.98 0.01 . 1 . . . . . . . . 5021 1 6 . 1 1 3 3 TYR CB C 13 38.08 0.01 . 1 . . . . . . . . 5021 1 7 . 1 1 4 4 CYS HA H 1 5.48 0.003 . 1 . . . . . . . . 5021 1 8 . 1 1 4 4 CYS CA C 13 52.02 0.01 . 1 . . . . . . . . 5021 1 9 . 1 1 4 4 CYS CB C 13 45.19 0.01 . 1 . . . . . . . . 5021 1 10 . 1 1 5 5 SER HA H 1 4.78 0.003 . 1 . . . . . . . . 5021 1 11 . 1 1 5 5 SER CA C 13 53.12 0.01 . 1 . . . . . . . . 5021 1 12 . 1 1 5 5 SER CB C 13 62.28 0.01 . 1 . . . . . . . . 5021 1 13 . 1 1 6 6 LEU HA H 1 3.95 0.003 . 1 . . . . . . . . 5021 1 14 . 1 1 6 6 LEU CA C 13 53.58 0.01 . 1 . . . . . . . . 5021 1 15 . 1 1 6 6 LEU CB C 13 38.91 0.01 . 1 . . . . . . . . 5021 1 16 . 1 1 7 7 ARG HA H 1 4.03 0.003 . 1 . . . . . . . . 5021 1 17 . 1 1 7 7 ARG CB C 13 28.09 0.01 . 1 . . . . . . . . 5021 1 18 . 1 1 8 8 GLY HA2 H 1 4.18 0.003 . 2 . . . . . . . . 5021 1 19 . 1 1 8 8 GLY HA3 H 1 3.23 0.003 . 2 . . . . . . . . 5021 1 20 . 1 1 8 8 GLY CA C 13 41.63 0.01 . 1 . . . . . . . . 5021 1 21 . 1 1 9 9 ASP HA H 1 4.63 0.003 . 1 . . . . . . . . 5021 1 22 . 1 1 9 9 ASP CA C 13 48.61 0.01 . 1 . . . . . . . . 5021 1 23 . 1 1 9 9 ASP CB C 13 37.80 0.01 . 1 . . . . . . . . 5021 1 24 . 1 1 10 10 CYS HA H 1 5.34 0.003 . 1 . . . . . . . . 5021 1 25 . 1 1 10 10 CYS CA C 13 52.30 0.01 . 1 . . . . . . . . 5021 1 26 . 1 1 10 10 CYS CB C 13 46.28 0.01 . 1 . . . . . . . . 5021 1 27 . 1 1 11 11 TYR HA H 1 4.70 0.003 . 1 . . . . . . . . 5021 1 28 . 1 1 11 11 TYR CA C 13 53.39 0.01 . 1 . . . . . . . . 5021 1 29 . 1 1 11 11 TYR CB C 13 38.35 0.01 . 1 . . . . . . . . 5021 1 30 . 1 1 12 12 CYS HA H 1 5.11 0.003 . 1 . . . . . . . . 5021 1 31 . 1 1 12 12 CYS CA C 13 51.61 0.01 . 1 . . . . . . . . 5021 1 32 . 1 1 12 12 CYS CB C 13 44.04 0.01 . 1 . . . . . . . . 5021 1 stop_ save_