################################### # 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 50778 _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' . . . 50778 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 . . 50778 1 2 $software_2 . . 50778 1 3 $software_3 . . 50778 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 15 103.1 5 . . . . . . . 6 GLY N . 50778 1 2 . 1 . 1 8 8 SER N N 15 93.6 5 . . . . . . . 7 SER N . 50778 1 3 . 1 . 1 9 9 THR N N 15 99.4 5 . . . . . . . 8 THR N . 50778 1 4 . 1 . 1 10 10 PHE N N 15 118.5 5 . . . . . . . 9 PHE N . 50778 1 5 . 1 . 1 11 11 SER N N 15 115.3 5 . . . . . . . 10 SER N . 50778 1 6 . 1 . 1 12 12 HIS N N 15 84.8 5 . . . . . . . 11 HIS N . 50778 1 7 . 1 . 1 13 13 LEU N N 15 103.8 5 . . . . . . . 12 LEU N . 50778 1 8 . 1 . 1 14 14 LEU N N 15 174.3 5 . . . . . . . 13 LEU N . 50778 1 9 . 1 . 1 15 15 VAL N N 15 151.6 5 . . . . . . . 14 VAL N . 50778 1 10 . 1 . 1 17 17 ILE N N 15 165.7 5 . . . . . . . 16 ILE N . 50778 1 11 . 1 . 1 18 18 LEU N N 15 189.7 5 . . . . . . . 17 LEU N . 50778 1 12 . 1 . 1 19 19 LEU N N 15 142.4 5 . . . . . . . 18 LEU N . 50778 1 13 . 1 . 1 20 20 LEU N N 15 146.9 5 . . . . . . . 19 LEU N . 50778 1 14 . 1 . 1 21 21 ILE N N 15 180.9 5 . . . . . . . 20 ILE N . 50778 1 15 . 1 . 1 22 22 GLY N N 15 157.7 5 . . . . . . . 21 GLY N . 50778 1 16 . 1 . 1 23 23 TRP N N 15 147.0 5 . . . . . . . 22 TRP N . 50778 1 17 . 1 . 1 24 24 ILE N N 15 166.4 5 . . . . . . . 23 ILE N . 50778 1 18 . 1 . 1 25 25 VAL N N 15 190.3 5 . . . . . . . 24 VAL N . 50778 1 19 . 1 . 1 26 26 GLY N N 15 141.2 5 . . . . . . . 25 GLY N . 50778 1 20 . 1 . 1 27 27 CYS N N 15 144.8 5 . . . . . . . 26 CYS N . 50778 1 21 . 1 . 1 28 28 ILE N N 15 180.7 5 . . . . . . . 27 ILE N . 50778 1 22 . 1 . 1 29 29 ILE N N 15 184.1 5 . . . . . . . 28 ILE N . 50778 1 23 . 1 . 1 30 30 MET N N 15 142.4 5 . . . . . . . 29 MET N . 50778 1 24 . 1 . 1 31 31 ILE N N 15 154.8 5 . . . . . . . 30 ILE N . 50778 1 25 . 1 . 1 32 32 TYR N N 15 190.6 5 . . . . . . . 31 TYR N . 50778 1 26 . 1 . 1 33 33 VAL N N 15 165.2 5 . . . . . . . 32 VAL N . 50778 1 27 . 1 . 1 34 34 VAL N N 15 124.5 5 . . . . . . . 33 VAL N . 50778 1 28 . 1 . 1 35 35 PHE N N 15 139.3 5 . . . . . . . 34 PHE N . 50778 1 stop_ save_