################################### # 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 1154 _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 . 1154 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 ASP H H 1 8.62 . . 1 . . . . . . . . 1154 1 2 . 1 1 4 4 ASN H H 1 8.73 . . 1 . . . . . . . . 1154 1 3 . 1 1 5 5 CYS H H 1 7.47 . . 1 . . . . . . . . 1154 1 4 . 1 1 6 6 SER H H 1 8.86 . . 1 . . . . . . . . 1154 1 5 . 1 1 7 7 CYS H H 1 8.45 . . 1 . . . . . . . . 1154 1 6 . 1 1 8 8 ALA H H 1 8.76 . . 1 . . . . . . . . 1154 1 7 . 1 1 9 9 ALA H H 1 8.41 . . 1 . . . . . . . . 1154 1 8 . 1 1 10 10 GLY H H 1 8.39 . . 1 . . . . . . . . 1154 1 9 . 1 1 11 11 ASP H H 1 8.48 . . 1 . . . . . . . . 1154 1 10 . 1 1 12 12 SER H H 1 8.26 . . 1 . . . . . . . . 1154 1 11 . 1 1 13 13 CYS H H 1 8.02 . . 1 . . . . . . . . 1154 1 12 . 1 1 14 14 THR H H 1 8.52 . . 1 . . . . . . . . 1154 1 13 . 1 1 15 15 CYS H H 1 8.7 . . 1 . . . . . . . . 1154 1 14 . 1 1 16 16 ALA H H 1 8.07 . . 1 . . . . . . . . 1154 1 15 . 1 1 17 17 GLY H H 1 8.51 . . 1 . . . . . . . . 1154 1 16 . 1 1 18 18 SER H H 1 7.95 . . 1 . . . . . . . . 1154 1 17 . 1 1 19 19 CYS H H 1 8.31 . . 1 . . . . . . . . 1154 1 18 . 1 1 20 20 LYS H H 1 9.14 . . 1 . . . . . . . . 1154 1 19 . 1 1 21 21 CYS H H 1 8.67 . . 1 . . . . . . . . 1154 1 20 . 1 1 22 22 LYS H H 1 8.73 . . 1 . . . . . . . . 1154 1 21 . 1 1 23 23 GLU H H 1 8.94 . . 1 . . . . . . . . 1154 1 22 . 1 1 24 24 CYS H H 1 8.94 . . 1 . . . . . . . . 1154 1 23 . 1 1 25 25 LYS H H 1 9.41 . . 1 . . . . . . . . 1154 1 24 . 1 1 26 26 CYS H H 1 8.59 . . 1 . . . . . . . . 1154 1 25 . 1 1 27 27 THR H H 1 9 . . 1 . . . . . . . . 1154 1 26 . 1 1 28 28 SER H H 1 8.4 . . 1 . . . . . . . . 1154 1 27 . 1 1 29 29 CYS H H 1 7.39 . . 1 . . . . . . . . 1154 1 28 . 1 1 30 30 LYS H H 1 7.55 . . 1 . . . . . . . . 1154 1 29 . 1 1 31 31 LYS H H 1 8.48 . . 1 . . . . . . . . 1154 1 30 . 1 1 32 32 SER H H 1 8.85 . . 1 . . . . . . . . 1154 1 31 . 1 1 33 33 CYS H H 1 8.14 . . 1 . . . . . . . . 1154 1 32 . 1 1 34 34 CYS H H 1 8.36 . . 1 . . . . . . . . 1154 1 33 . 1 1 35 35 SER H H 1 8.97 . . 1 . . . . . . . . 1154 1 34 . 1 1 36 36 CYS H H 1 8.54 . . 1 . . . . . . . . 1154 1 35 . 1 1 37 37 CYS H H 1 7.22 . . 1 . . . . . . . . 1154 1 36 . 1 1 39 39 VAL H H 1 8.58 . . 1 . . . . . . . . 1154 1 37 . 1 1 40 40 GLY H H 1 8.96 . . 1 . . . . . . . . 1154 1 38 . 1 1 41 41 CYS H H 1 7.03 . . 1 . . . . . . . . 1154 1 39 . 1 1 42 42 ALA H H 1 9.41 . . 1 . . . . . . . . 1154 1 40 . 1 1 43 43 LYS H H 1 8.32 . . 1 . . . . . . . . 1154 1 41 . 1 1 44 44 CYS H H 1 7.57 . . 1 . . . . . . . . 1154 1 42 . 1 1 45 45 ALA H H 1 7.09 . . 1 . . . . . . . . 1154 1 43 . 1 1 46 46 GLN H H 1 8.18 . . 1 . . . . . . . . 1154 1 44 . 1 1 47 47 GLY H H 1 7.39 . . 1 . . . . . . . . 1154 1 45 . 1 1 48 48 CYS H H 1 8.86 . . 1 . . . . . . . . 1154 1 46 . 1 1 49 49 ILE H H 1 7.23 . . 1 . . . . . . . . 1154 1 47 . 1 1 50 50 CYS H H 1 9.14 . . 1 . . . . . . . . 1154 1 48 . 1 1 51 51 LYS H H 1 8.55 . . 1 . . . . . . . . 1154 1 49 . 1 1 52 52 GLY H H 1 8.62 . . 1 . . . . . . . . 1154 1 50 . 1 1 53 53 ALA H H 1 8.18 . . 1 . . . . . . . . 1154 1 51 . 1 1 54 54 SER H H 1 8.19 . . 1 . . . . . . . . 1154 1 52 . 1 1 55 55 ASP H H 1 8.58 . . 1 . . . . . . . . 1154 1 53 . 1 1 56 56 LYS H H 1 7.9 . . 1 . . . . . . . . 1154 1 54 . 1 1 57 57 CYS H H 1 8.52 . . 1 . . . . . . . . 1154 1 55 . 1 1 58 58 SER H H 1 9.13 . . 1 . . . . . . . . 1154 1 56 . 1 1 59 59 CYS H H 1 8.43 . . 1 . . . . . . . . 1154 1 57 . 1 1 60 60 CYS H H 1 7.74 . . 1 . . . . . . . . 1154 1 58 . 1 1 61 61 ALA H H 1 7.15 . . 1 . . . . . . . . 1154 1 stop_ save_