################################### # 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 34208 _Assigned_chem_shift_list.ID 1 _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 . _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 13C-13C DQ-SQ' . . . 34208 1 2 '2D 15N-13C TEDOR' . . . 34208 1 3 '2D 13C-13C DQ-SQ' . . . 34208 1 4 '2D 15N-13C TEDOR' . . . 34208 1 5 '2D 13C-13C DQ-SQ' . . . 34208 1 6 '2D 15N-13C TEDOR' . . . 34208 1 7 '2D 13C-13C DQ-SQ' . . . 34208 1 8 '2D 15N-13C TEDOR' . . . 34208 1 9 '2D 13C-13C DQ-SQ' . . . 34208 1 10 '2D 15N-13C TEDOR' . . . 34208 1 11 '2D 13C-13C DQ-SQ' . . . 34208 1 12 '2D 15N-13C TEDOR' . . . 34208 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.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 1 1 LYS C C 13 173.400 . . 1 . . . . A 1 LYS C . 34208 1 2 . 1 1 1 1 LYS CA C 13 55.500 . . 1 . . . . A 1 LYS CA . 34208 1 3 . 1 1 1 1 LYS CB C 13 33.600 . . 1 . . . . A 1 LYS CB . 34208 1 4 . 1 1 2 2 ARG C C 13 175.100 . . 1 . . . . A 2 ARG C . 34208 1 5 . 1 1 2 2 ARG CA C 13 55.000 . . 1 . . . . A 2 ARG CA . 34208 1 6 . 1 1 2 2 ARG CB C 13 30.300 . . 1 . . . . A 2 ARG CB . 34208 1 7 . 1 1 2 2 ARG N N 15 121.100 . . 1 . . . . A 2 ARG N . 34208 1 8 . 1 1 3 3 PRO C C 13 174.800 . . 1 . . . . A 3 PRO C . 34208 1 9 . 1 1 3 3 PRO CA C 13 61.800 . . 1 . . . . A 3 PRO CA . 34208 1 10 . 1 1 3 3 PRO CB C 13 31.100 . . 1 . . . . A 3 PRO CB . 34208 1 11 . 1 1 3 3 PRO N N 15 133.200 . . 1 . . . . A 3 PRO N . 34208 1 12 . 1 1 4 4 PRO C C 13 178.300 . . 1 . . . . A 4 PRO C . 34208 1 13 . 1 1 4 4 PRO CA C 13 63.300 . . 1 . . . . A 4 PRO CA . 34208 1 14 . 1 1 4 4 PRO CB C 13 32.700 . . 1 . . . . A 4 PRO CB . 34208 1 15 . 1 1 4 4 PRO N N 15 130.700 . . 1 . . . . A 4 PRO N . 34208 1 16 . 1 1 5 5 GLY C C 13 174.700 . . 1 . . . . A 5 GLY C . 34208 1 17 . 1 1 5 5 GLY CA C 13 45.100 . . 1 . . . . A 5 GLY CA . 34208 1 18 . 1 1 5 5 GLY N N 15 111.300 . . 1 . . . . A 5 GLY N . 34208 1 19 . 1 1 6 6 PHE C C 13 178.600 . . 1 . . . . A 6 PHE C . 34208 1 20 . 1 1 6 6 PHE CA C 13 58.700 . . 1 . . . . A 6 PHE CA . 34208 1 21 . 1 1 6 6 PHE CB C 13 40.000 . . 1 . . . . A 6 PHE CB . 34208 1 22 . 1 1 6 6 PHE N N 15 118.500 . . 1 . . . . A 6 PHE N . 34208 1 23 . 1 1 7 7 SER C C 13 174.000 . . 1 . . . . A 7 SER C . 34208 1 24 . 1 1 7 7 SER CA C 13 56.100 . . 1 . . . . A 7 SER CA . 34208 1 25 . 1 1 7 7 SER CB C 13 62.700 . . 1 . . . . A 7 SER CB . 34208 1 26 . 1 1 7 7 SER N N 15 121.100 . . 1 . . . . A 7 SER N . 34208 1 27 . 1 1 8 8 PRO C C 13 176.000 . . 1 . . . . A 8 PRO C . 34208 1 28 . 1 1 8 8 PRO CA C 13 62.600 . . 1 . . . . A 8 PRO CA . 34208 1 29 . 1 1 8 8 PRO CB C 13 32.800 . . 1 . . . . A 8 PRO CB . 34208 1 30 . 1 1 8 8 PRO N N 15 135.800 . . 1 . . . . A 8 PRO N . 34208 1 31 . 1 1 9 9 PHE CA C 13 58.600 . . 1 . . . . A 9 PHE CA . 34208 1 32 . 1 1 9 9 PHE CB C 13 39.800 . . 1 . . . . A 9 PHE CB . 34208 1 33 . 1 1 9 9 PHE N N 15 126.500 . . 1 . . . . A 9 PHE N . 34208 1 stop_ save_