################################### # 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 2802 _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 . 2802 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 3 3 PRO CA C 13 65.7 . . 1 . . . . . . . . 2802 1 2 . 1 1 3 3 PRO CB C 13 29.8 . . 1 . . . . . . . . 2802 1 3 . 1 1 3 3 PRO CD C 13 50.06 . . 1 . . . . . . . . 2802 1 4 . 1 1 5 5 ALA CA C 13 54.04 . . 1 . . . . . . . . 2802 1 5 . 1 1 5 5 ALA CB C 13 17.1 . . 1 . . . . . . . . 2802 1 6 . 1 1 7 7 ALA CA C 13 53.87 . . 1 . . . . . . . . 2802 1 7 . 1 1 7 7 ALA CB C 13 17.1 . . 1 . . . . . . . . 2802 1 8 . 1 1 8 8 GLN CA C 13 58.08 . . 1 . . . . . . . . 2802 1 9 . 1 1 8 8 GLN CB C 13 27.25 . . 1 . . . . . . . . 2802 1 10 . 1 1 8 8 GLN CG C 13 31.95 . . 1 . . . . . . . . 2802 1 11 . 1 1 10 10 VAL CA C 13 65.8 . . 1 . . . . . . . . 2802 1 12 . 1 1 10 10 VAL CB C 13 30.55 . . 1 . . . . . . . . 2802 1 13 . 1 1 10 10 VAL CG1 C 13 20.91 . . 2 . . . . . . . . 2802 1 14 . 1 1 10 10 VAL CG2 C 13 19.7 . . 2 . . . . . . . . 2802 1 15 . 1 1 12 12 GLY CA C 13 45 . . 1 . . . . . . . . 2802 1 16 . 1 1 13 13 LEU CA C 13 54.05 . . 1 . . . . . . . . 2802 1 17 . 1 1 13 13 LEU CB C 13 41.6 . . 1 . . . . . . . . 2802 1 18 . 1 1 13 13 LEU CG C 13 25.7 . . 1 . . . . . . . . 2802 1 19 . 1 1 13 13 LEU CD1 C 13 23.34 . . 2 . . . . . . . . 2802 1 20 . 1 1 13 13 LEU CD2 C 13 21.42 . . 2 . . . . . . . . 2802 1 21 . 1 1 15 15 PRO CA C 13 64.75 . . 1 . . . . . . . . 2802 1 22 . 1 1 15 15 PRO CB C 13 30.1 . . 1 . . . . . . . . 2802 1 23 . 1 1 15 15 PRO CD C 13 50.61 . . 1 . . . . . . . . 2802 1 24 . 1 1 16 16 VAL CA C 13 64.2 . . 1 . . . . . . . . 2802 1 25 . 1 1 16 16 VAL CB C 13 30.47 . . 1 . . . . . . . . 2802 1 26 . 1 1 16 16 VAL CG1 C 13 20.28 . . 2 . . . . . . . . 2802 1 27 . 1 1 16 16 VAL CG2 C 13 19.5 . . 2 . . . . . . . . 2802 1 28 . 1 1 19 19 GLU CA C 13 56.95 . . 1 . . . . . . . . 2802 1 29 . 1 1 19 19 GLU CB C 13 32.65 . . 1 . . . . . . . . 2802 1 30 . 1 1 19 19 GLU CG C 13 28.1 . . 1 . . . . . . . . 2802 1 31 . 1 1 20 20 GLN CA C 13 55.68 . . 1 . . . . . . . . 2802 1 32 . 1 1 20 20 GLN CB C 13 38.08 . . 1 . . . . . . . . 2802 1 33 . 1 1 20 20 GLN CG C 13 27.98 . . 1 . . . . . . . . 2802 1 stop_ save_