################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50569 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'HN shifts' _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 '1D 1H' . . . 50569 1 2 '2D 1H-15N HSQC' . . . 50569 1 3 '2D 1H-1H TOCSY' . . . 50569 1 4 '2D 1H-1H COSY' . . . 50569 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50569 1 2 $software_2 . . 50569 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 3 3 SER H H 1 8.505 0.02 . . . . . . . 3 SER H . 50569 1 2 . 1 . 1 3 3 SER N N 15 119.175 0.20 . . . . . . . 3 SER N . 50569 1 3 . 1 . 1 4 4 ALA H H 1 8.383 0.02 . . . . . . . 4 ALA H . 50569 1 4 . 1 . 1 4 4 ALA N N 15 126.509 0.20 . . . . . . . 4 ALA N . 50569 1 5 . 1 . 1 5 5 VAL H H 1 8.101 0.02 . . . . . . . 5 VAL H . 50569 1 6 . 1 . 1 5 5 VAL N N 15 119.583 0.20 . . . . . . . 5 VAL N . 50569 1 7 . 1 . 1 6 6 LEU H H 1 8.328 0.02 . . . . . . . 6 LEU H . 50569 1 8 . 1 . 1 6 6 LEU N N 15 126.924 0.20 . . . . . . . 6 LEU N . 50569 1 9 . 1 . 1 7 7 GLN H H 1 7.899 0.02 . . . . . . . 7 GLN H . 50569 1 10 . 1 . 1 7 7 GLN HE21 H 1 6.808 0.02 . . . . . . . 7 GLN HE21 . 50569 1 11 . 1 . 1 7 7 GLN HE22 H 1 7.524 0.02 . . . . . . . 7 GLN HE22 . 50569 1 12 . 1 . 1 7 7 GLN N N 15 126.243 0.20 . . . . . . . 7 GLN N . 50569 1 13 . 1 . 1 7 7 GLN NE2 N 15 112.314 0.20 . . . . . . . 7 GLN NE2 . 50569 1 14 . 1 . 1 10 10 PHE H H 1 8.254 0.02 . . . . . . . 10 PHE H . 50569 1 15 . 1 . 1 10 10 PHE N N 15 120.605 0.20 . . . . . . . 10 PHE N . 50569 1 16 . 1 . 1 11 11 ARG H H 1 8.174 0.02 . . . . . . . 11 ARG H . 50569 1 17 . 1 . 1 11 11 ARG N N 15 123.932 0.20 . . . . . . . 11 ARG N . 50569 1 18 . 1 . 1 12 12 LYS H H 1 8.370 0.02 . . . . . . . 12 LYS H . 50569 1 19 . 1 . 1 12 12 LYS N N 15 124.145 0.20 . . . . . . . 12 LYS N . 50569 1 20 . 1 . 1 13 13 MET H H 1 8.512 0.02 . . . . . . . 13 MET H . 50569 1 21 . 1 . 1 13 13 MET N N 15 123.441 0.20 . . . . . . . 13 MET N . 50569 1 22 . 1 . 1 14 14 GLU H H 1 7.962 0.02 . . . . . . . 14 GLU H . 50569 1 23 . 1 . 1 14 14 GLU N N 15 127.094 0.20 . . . . . . . 14 GLU N . 50569 1 stop_ save_