################################### # 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 50779 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Oriented 15N 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 . _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 'The assignments are very atypical because they are anisotropic and obtained from fully oriented systems.' _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 '2D 1H-15N SE-SAMPI4' . . . 50779 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 . . 50779 1 2 $software_2 . . 50779 1 3 $software_3 . . 50779 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 7 7 GLY N N 15 104.7 5 . . . . . . . 6 GLY N . 50779 1 2 . 1 . 1 8 8 SER N N 15 95.2 5 . . . . . . . 7 SER N . 50779 1 3 . 1 . 1 9 9 THR N N 15 101.9 5 . . . . . . . 8 THR N . 50779 1 4 . 1 . 1 11 11 SER N N 15 114.5 5 . . . . . . . 10 SER N . 50779 1 5 . 1 . 1 15 15 VAL N N 15 143.5 5 . . . . . . . 14 VAL N . 50779 1 6 . 1 . 1 18 18 LEU N N 15 177.5 5 . . . . . . . 17 LEU N . 50779 1 7 . 1 . 1 19 19 LEU N N 15 130.0 5 . . . . . . . 18 LEU N . 50779 1 8 . 1 . 1 21 21 ILE N N 15 180.4 5 . . . . . . . 20 ILE N . 50779 1 9 . 1 . 1 22 22 GLY N N 15 145.5 5 . . . . . . . 21 GLY N . 50779 1 10 . 1 . 1 25 25 VAL N N 15 181.6 5 . . . . . . . 24 VAL N . 50779 1 11 . 1 . 1 26 26 GLY N N 15 129.2 5 . . . . . . . 25 GLY N . 50779 1 12 . 1 . 1 27 27 CYS N N 15 134.2 5 . . . . . . . 26 CYS N . 50779 1 13 . 1 . 1 28 28 ILE N N 15 172.6 5 . . . . . . . 27 ILE N . 50779 1 14 . 1 . 1 29 29 ILE N N 15 175.8 5 . . . . . . . 28 ILE N . 50779 1 15 . 1 . 1 30 30 MET N N 15 128.1 5 . . . . . . . 29 MET N . 50779 1 16 . 1 . 1 32 32 TYR N N 15 184.0 5 . . . . . . . 31 TYR N . 50779 1 17 . 1 . 1 33 33 VAL N N 15 155.1 5 . . . . . . . 32 VAL N . 50779 1 18 . 1 . 1 34 34 VAL N N 15 114.3 5 . . . . . . . 33 VAL N . 50779 1 19 . 1 . 1 35 35 PHE N N 15 134.1 5 . . . . . . . 34 PHE N . 50779 1 stop_ save_