################################### # 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_chemshifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemshifts _Assigned_chem_shift_list.Entry_ID 6778 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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 unknown 1 $sample_1 isotropic 6778 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 17 17 SER N N 15 113.07 0.02 . . . . . . . 17 SER N . 6778 1 2 . 1 . 1 20 20 ASP N N 15 117.38 0.02 . . . . . . . 20 ASP N . 6778 1 3 . 1 . 1 27 27 ILE H H 1 9.87 0.01 . . . . . . . 27 ILE H . 6778 1 4 . 1 . 1 27 27 ILE N N 15 127.28 0.02 . . . . . . . 27 ILE N . 6778 1 5 . 1 . 1 36 36 MET H H 1 8.37 0.01 . . . . . . . 36 MET H . 6778 1 6 . 1 . 1 53 53 ASN H H 1 8.64 0.01 . . . . . . . 53 ASN H . 6778 1 7 . 1 . 1 55 55 VAL N N 15 110.56 0.02 . . . . . . . 55 VAL N . 6778 1 8 . 1 . 1 57 57 ALA H H 1 8.31 0.01 . . . . . . . 57 ALA H . 6778 1 9 . 1 . 1 69 69 LEU H H 1 8.60 0.01 . . . . . . . 69 LEU H . 6778 1 10 . 1 . 1 69 69 LEU N N 15 119.38 0.02 . . . . . . . 69 LEU N . 6778 1 11 . 1 . 1 71 71 MET H H 1 7.44 0.01 . . . . . . . 71 MET H . 6778 1 12 . 1 . 1 72 72 MET N N 15 117.74 0.02 . . . . . . . 72 MET N . 6778 1 13 . 1 . 1 74 74 ARG H H 1 7.14 0.01 . . . . . . . 74 ARG H . 6778 1 14 . 1 . 1 74 74 ARG N N 15 115.48 0.02 . . . . . . . 74 ARG N . 6778 1 15 . 1 . 1 88 88 ALA H H 1 7.43 0.01 . . . . . . . 88 ALA H . 6778 1 16 . 1 . 1 88 88 ALA N N 15 120.28 0.02 . . . . . . . 88 ALA N . 6778 1 17 . 1 . 1 90 90 ARG H H 1 7.78 0.01 . . . . . . . 90 ARG H . 6778 1 18 . 1 . 1 92 92 PHE H H 1 7.50 0.01 . . . . . . . 92 PHE H . 6778 1 19 . 1 . 1 121 121 VAL H H 1 7.98 0.01 . . . . . . . 121 VAL H . 6778 1 20 . 1 . 1 124 124 MET N N 15 120.15 0.02 . . . . . . . 124 MET N . 6778 1 21 . 1 . 1 125 125 ILE H H 1 8.21 0.01 . . . . . . . 125 ILE H . 6778 1 22 . 1 . 1 127 127 GLU N N 15 116.92 0.02 . . . . . . . 127 GLU N . 6778 1 23 . 1 . 1 129 129 ASN H H 1 8.01 0.01 . . . . . . . 129 ASN H . 6778 1 24 . 1 . 1 140 140 GLU N N 15 120.59 0.01 . . . . . . . 140 GLU N . 6778 1 25 . 1 . 1 142 142 VAL H H 1 8.71 0.01 . . . . . . . 142 VAL H . 6778 1 26 . 1 . 1 143 143 THR N N 15 117.87 0.02 . . . . . . . 143 THR N . 6778 1 27 . 1 . 1 145 145 MET N N 15 115.64 0.01 . . . . . . . 145 MET N . 6778 1 28 . 1 . 1 146 146 THR N N 15 109.30 0.022 . . . . . . . 146 THR N . 6778 1 stop_ save_