################################### # 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 1640 _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 . 1640 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 VAL CA C 13 60.8 . . 1 . . . . . . . . 1640 1 2 . 1 1 1 1 VAL CB C 13 32.8 . . 1 . . . . . . . . 1640 1 3 . 1 1 1 1 VAL CG1 C 13 20.1 . . 2 . . . . . . . . 1640 1 4 . 1 1 1 1 VAL CG2 C 13 18.9 . . 2 . . . . . . . . 1640 1 5 . 1 1 2 2 LYS CA C 13 55.2 . . 1 . . . . . . . . 1640 1 6 . 1 1 2 2 LYS CB C 13 35 . . 1 . . . . . . . . 1640 1 7 . 1 1 2 2 LYS CG C 13 24.8 . . 1 . . . . . . . . 1640 1 8 . 1 1 2 2 LYS CD C 13 29 . . 1 . . . . . . . . 1640 1 9 . 1 1 2 2 LYS CE C 13 41.7 . . 1 . . . . . . . . 1640 1 10 . 1 1 3 3 CYS CA C 13 59.4 . . 1 . . . . . . . . 1640 1 11 . 1 1 3 3 CYS CB C 13 30.2 . . 1 . . . . . . . . 1640 1 12 . 1 1 4 4 PHE CA C 13 59 . . 1 . . . . . . . . 1640 1 13 . 1 1 4 4 PHE CB C 13 38.8 . . 1 . . . . . . . . 1640 1 14 . 1 1 5 5 ASN CA C 13 56.2 . . 1 . . . . . . . . 1640 1 15 . 1 1 5 5 ASN CB C 13 39.8 . . 1 . . . . . . . . 1640 1 16 . 1 1 6 6 CYS CA C 13 58.6 . . 1 . . . . . . . . 1640 1 17 . 1 1 6 6 CYS CB C 13 32.1 . . 1 . . . . . . . . 1640 1 18 . 1 1 7 7 GLY CA C 13 46 . . 1 . . . . . . . . 1640 1 19 . 1 1 8 8 LYS CA C 13 56 . . 1 . . . . . . . . 1640 1 20 . 1 1 8 8 LYS CB C 13 33.9 . . 1 . . . . . . . . 1640 1 21 . 1 1 8 8 LYS CD C 13 28.9 . . 1 . . . . . . . . 1640 1 22 . 1 1 8 8 LYS CE C 13 42.1 . . 1 . . . . . . . . 1640 1 23 . 1 1 9 9 GLU CA C 13 56 . . 1 . . . . . . . . 1640 1 24 . 1 1 9 9 GLU CB C 13 30.9 . . 1 . . . . . . . . 1640 1 25 . 1 1 9 9 GLU CG C 13 36.4 . . 1 . . . . . . . . 1640 1 26 . 1 1 10 10 GLY CA C 13 45.8 . . 1 . . . . . . . . 1640 1 27 . 1 1 11 11 HIS CA C 13 56 . . 1 . . . . . . . . 1640 1 28 . 1 1 11 11 HIS CB C 13 30.1 . . 1 . . . . . . . . 1640 1 29 . 1 1 12 12 ILE CA C 13 59.2 . . 1 . . . . . . . . 1640 1 30 . 1 1 12 12 ILE CB C 13 40.9 . . 1 . . . . . . . . 1640 1 31 . 1 1 12 12 ILE CG1 C 13 26 . . 1 . . . . . . . . 1640 1 32 . 1 1 12 12 ILE CG2 C 13 18.2 . . 1 . . . . . . . . 1640 1 33 . 1 1 12 12 ILE CD1 C 13 13.8 . . 1 . . . . . . . . 1640 1 34 . 1 1 13 13 ALA CA C 13 55.1 . . 1 . . . . . . . . 1640 1 35 . 1 1 13 13 ALA CB C 13 18.7 . . 1 . . . . . . . . 1640 1 36 . 1 1 14 14 ARG CA C 13 58.2 . . 1 . . . . . . . . 1640 1 37 . 1 1 14 14 ARG CB C 13 30 . . 1 . . . . . . . . 1640 1 38 . 1 1 14 14 ARG CD C 13 43.2 . . 1 . . . . . . . . 1640 1 39 . 1 1 15 15 ASN CA C 13 51.7 . . 1 . . . . . . . . 1640 1 40 . 1 1 15 15 ASN CB C 13 39.8 . . 1 . . . . . . . . 1640 1 41 . 1 1 16 16 CYS CA C 13 62.2 . . 1 . . . . . . . . 1640 1 42 . 1 1 16 16 CYS CB C 13 30.5 . . 1 . . . . . . . . 1640 1 43 . 1 1 17 17 ARG CA C 13 55.1 . . 1 . . . . . . . . 1640 1 44 . 1 1 17 17 ARG CB C 13 30.4 . . 1 . . . . . . . . 1640 1 45 . 1 1 17 17 ARG CD C 13 43.1 . . 1 . . . . . . . . 1640 1 46 . 1 1 18 18 ALA CA C 13 54.2 . . 1 . . . . . . . . 1640 1 47 . 1 1 18 18 ALA CB C 13 20 . . 1 . . . . . . . . 1640 1 stop_ save_