################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25558 _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 $chemical_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 15 '2D RAD/DARR' . . . 25558 1 16 '2D NCACX' . . . 25558 1 17 '2D RAD/DARR' . . . 25558 1 18 '2D NCACX' . . . 25558 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 C C 13 177.1 0.2 . 1 . . . A 1 VAL C . 25558 1 2 . 1 1 1 1 VAL CA C 13 63.1 0.2 . 1 . . . A 1 VAL CA . 25558 1 3 . 1 1 1 1 VAL CB C 13 36.3 0.2 . 1 . . . A 1 VAL CB . 25558 1 4 . 1 1 1 1 VAL CG1 C 13 21.6 0.2 . 2 . . . A 1 VAL CG1 . 25558 1 5 . 1 1 1 1 VAL CG2 C 13 21.6 0.2 . 2 . . . A 1 VAL CG2 . 25558 1 6 . 1 1 8 8 LYS C C 13 174.2 0.2 . 1 . . . A 8 LYS C . 25558 1 7 . 1 1 8 8 LYS CA C 13 54.4 0.2 . 1 . . . A 8 LYS CA . 25558 1 8 . 1 1 8 8 LYS CB C 13 36.0 0.2 . 1 . . . A 8 LYS CB . 25558 1 9 . 1 1 8 8 LYS CG C 13 25.1 0.2 . 1 . . . A 8 LYS CG . 25558 1 10 . 1 1 8 8 LYS CD C 13 29.7 0.2 . 1 . . . A 8 LYS CD . 25558 1 11 . 1 1 8 8 LYS CE C 13 42.4 0.2 . 1 . . . A 8 LYS CE . 25558 1 12 . 1 1 8 8 LYS N N 15 125.3 0.2 . 1 . . . A 8 LYS N . 25558 1 13 . 1 1 9 9 VAL C C 13 172.4 0.2 . 1 . . . A 9 VAL C . 25558 1 14 . 1 1 9 9 VAL CA C 13 58.1 0.2 . 1 . . . A 9 VAL CA . 25558 1 15 . 1 1 9 9 VAL CB C 13 32.9 0.2 . 1 . . . A 9 VAL CB . 25558 1 16 . 1 1 9 9 VAL CG1 C 13 20.9 0.2 . 2 . . . A 9 VAL CG1 . 25558 1 17 . 1 1 9 9 VAL CG2 C 13 20.9 0.2 . 2 . . . A 9 VAL CG2 . 25558 1 18 . 1 1 10 10 DPR C C 13 174.9 0.2 . 1 . . . A 10 DPR C . 25558 1 19 . 1 1 11 11 PRO C C 13 175.9 0.2 . 1 . . . A 11 PRO C . 25558 1 20 . 1 1 11 11 PRO CA C 13 63.1 0.2 . 1 . . . A 11 PRO CA . 25558 1 21 . 1 1 11 11 PRO CB C 13 32.1 0.2 . 1 . . . A 11 PRO CB . 25558 1 22 . 1 1 11 11 PRO CG C 13 25.9 0.2 . 1 . . . A 11 PRO CG . 25558 1 23 . 1 1 11 11 PRO CD C 13 49.9 0.2 . 1 . . . A 11 PRO CD . 25558 1 24 . 1 1 11 11 PRO N N 15 132.9 0.2 . 1 . . . A 11 PRO N . 25558 1 25 . 1 1 12 12 THR C C 13 172.5 0.2 . 1 . . . A 12 THR C . 25558 1 26 . 1 1 12 12 THR CA C 13 63.1 0.2 . 1 . . . A 12 THR CA . 25558 1 27 . 1 1 12 12 THR CB C 13 68.9 0.2 . 1 . . . A 12 THR CB . 25558 1 28 . 1 1 12 12 THR CG2 C 13 21.6 0.2 . 1 . . . A 12 THR CG2 . 25558 1 29 . 1 1 12 12 THR N N 15 118.1 0.2 . 1 . . . A 12 THR N . 25558 1 30 . 1 1 13 13 LYS C C 13 174.2 0.2 . 1 . . . A 13 LYS C . 25558 1 31 . 1 1 13 13 LYS CA C 13 54.4 0.2 . 1 . . . A 13 LYS CA . 25558 1 32 . 1 1 13 13 LYS CB C 13 36.0 0.2 . 1 . . . A 13 LYS CB . 25558 1 33 . 1 1 13 13 LYS CG C 13 25.1 0.2 . 1 . . . A 13 LYS CG . 25558 1 34 . 1 1 13 13 LYS CD C 13 29.7 0.2 . 1 . . . A 13 LYS CD . 25558 1 35 . 1 1 13 13 LYS CE C 13 42.4 0.2 . 1 . . . A 13 LYS CE . 25558 1 36 . 1 1 20 20 VAL C C 13 177.5 0.2 . 1 . . . A 20 VAL C . 25558 1 37 . 1 1 20 20 VAL CA C 13 60.3 0.2 . 1 . . . A 20 VAL CA . 25558 1 38 . 1 1 20 20 VAL CB C 13 33.0 0.2 . 1 . . . A 20 VAL CB . 25558 1 39 . 1 1 20 20 VAL CG1 C 13 20.9 0.2 . 2 . . . A 20 VAL CG1 . 25558 1 40 . 1 1 20 20 VAL CG2 C 13 20.9 0.2 . 2 . . . A 20 VAL CG2 . 25558 1 41 . 1 1 20 20 VAL N N 15 123.8 0.2 . 1 . . . A 20 VAL N . 25558 1 stop_ save_