################################### # 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 30227 _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 $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 correlation spectra' . . . 30227 1 2 '2D 15N-13C correlation spectra' . . . 30227 1 3 REDOR . . . 30227 1 4 '2D 13C-13C correlation spectra' . . . 30227 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 1 1 ILE C C 13 171.80 0.20 . . . . . . A 1 ILE C . 30227 1 2 . 1 . 1 1 1 ILE CA C 13 58.80 0.20 . . . . . . A 1 ILE CA . 30227 1 3 . 1 . 1 1 1 ILE CB C 13 39.90 0.20 . . . . . . A 1 ILE CB . 30227 1 4 . 1 . 1 1 1 ILE CG1 C 13 25.00 0.20 . . . . . . A 1 ILE CG1 . 30227 1 5 . 1 . 1 1 1 ILE CG2 C 13 15.70 0.20 . . . . . . A 1 ILE CG2 . 30227 1 6 . 1 . 1 1 1 ILE CD1 C 13 12.90 0.20 . . . . . . A 1 ILE CD1 . 30227 1 7 . 1 . 1 1 1 ILE N N 15 125.00 0.20 . . . . . . A 1 ILE N . 30227 1 8 . 1 . 1 2 2 HIS C C 13 171.50 0.20 . . . . . . A 2 HIS C . 30227 1 9 . 1 . 1 2 2 HIS CA C 13 51.30 0.20 . . . . . . A 2 HIS CA . 30227 1 10 . 1 . 1 2 2 HIS CB C 13 31.80 0.20 . . . . . . A 2 HIS CB . 30227 1 11 . 1 . 1 2 2 HIS CG C 13 135.00 0.20 . . . . . . A 2 HIS CG . 30227 1 12 . 1 . 1 2 2 HIS CD2 C 13 121.90 0.20 . . . . . . A 2 HIS CD2 . 30227 1 13 . 1 . 1 2 2 HIS CE1 C 13 143.90 0.20 . . . . . . A 2 HIS CE1 . 30227 1 14 . 1 . 1 2 2 HIS N N 15 130.60 0.20 . . . . . . A 2 HIS N . 30227 1 15 . 1 . 1 2 2 HIS ND1 N 15 210.50 0.20 . . . . . . A 2 HIS ND1 . 30227 1 16 . 1 . 1 2 2 HIS NE2 N 15 208.00 0.20 . . . . . . A 2 HIS NE2 . 30227 1 17 . 1 . 1 3 3 VAL C C 13 170.50 0.20 . . . . . . A 3 VAL C . 30227 1 18 . 1 . 1 3 3 VAL CA C 13 58.50 0.20 . . . . . . A 3 VAL CA . 30227 1 19 . 1 . 1 3 3 VAL CB C 13 31.40 0.20 . . . . . . A 3 VAL CB . 30227 1 20 . 1 . 1 3 3 VAL CG1 C 13 18.60 0.20 . 2 . . . . A 3 VAL CG1 . 30227 1 21 . 1 . 1 3 3 VAL CG2 C 13 18.60 0.20 . 2 . . . . A 3 VAL CG2 . 30227 1 22 . 1 . 1 3 3 VAL N N 15 128.30 0.20 . . . . . . A 3 VAL N . 30227 1 23 . 1 . 1 4 4 HIS C C 13 171.90 0.20 . . . . . . A 4 HIS C . 30227 1 24 . 1 . 1 4 4 HIS CA C 13 50.50 0.20 . . . . . . A 4 HIS CA . 30227 1 25 . 1 . 1 4 4 HIS CB C 13 31.50 0.20 . . . . . . A 4 HIS CB . 30227 1 26 . 1 . 1 4 4 HIS CG C 13 135.70 0.20 . . . . . . A 4 HIS CG . 30227 1 27 . 1 . 1 4 4 HIS CD2 C 13 120.30 0.20 . . . . . . A 4 HIS CD2 . 30227 1 28 . 1 . 1 4 4 HIS CE1 C 13 144.50 0.20 . . . . . . A 4 HIS CE1 . 30227 1 29 . 1 . 1 4 4 HIS N N 15 129.30 0.20 . . . . . . A 4 HIS N . 30227 1 30 . 1 . 1 4 4 HIS ND1 N 15 210.00 0.20 . . . . . . A 4 HIS ND1 . 30227 1 31 . 1 . 1 4 4 HIS NE2 N 15 207.00 0.20 . . . . . . A 4 HIS NE2 . 30227 1 32 . 1 . 1 5 5 LEU C C 13 172.80 0.20 . . . . . . A 5 LEU C . 30227 1 33 . 1 . 1 5 5 LEU CA C 13 51.20 0.20 . . . . . . A 5 LEU CA . 30227 1 34 . 1 . 1 5 5 LEU CB C 13 43.50 0.20 . . . . . . A 5 LEU CB . 30227 1 35 . 1 . 1 5 5 LEU CG C 13 25.60 0.20 . . . . . . A 5 LEU CG . 30227 1 36 . 1 . 1 5 5 LEU CD1 C 13 24.50 0.20 . 2 . . . . A 5 LEU CD1 . 30227 1 37 . 1 . 1 5 5 LEU CD2 C 13 23.70 0.20 . 2 . . . . A 5 LEU CD2 . 30227 1 38 . 1 . 1 5 5 LEU N N 15 123.90 0.20 . . . . . . A 5 LEU N . 30227 1 39 . 1 . 1 7 7 ILE C C 13 174.50 0.20 . . . . . . A 7 ILE C . 30227 1 40 . 1 . 1 7 7 ILE CA C 13 57.60 0.20 . . . . . . A 7 ILE CA . 30227 1 41 . 1 . 1 7 7 ILE CB C 13 36.90 0.20 . . . . . . A 7 ILE CB . 30227 1 42 . 1 . 1 7 7 ILE CG1 C 13 25.30 0.20 . . . . . . A 7 ILE CG1 . 30227 1 43 . 1 . 1 7 7 ILE CG2 C 13 16.10 0.20 . . . . . . A 7 ILE CG2 . 30227 1 44 . 1 . 1 7 7 ILE CD1 C 13 11.70 0.20 . . . . . . A 7 ILE CD1 . 30227 1 45 . 2 . 1 1 1 ILE C C 13 171.80 0.20 . . . . . . C 1 ILE C . 30227 1 46 . 2 . 1 1 1 ILE CA C 13 58.80 0.20 . . . . . . C 1 ILE CA . 30227 1 47 . 2 . 1 1 1 ILE CB C 13 39.30 0.20 . . . . . . C 1 ILE CB . 30227 1 48 . 2 . 1 1 1 ILE CG1 C 13 25.00 0.20 . . . . . . C 1 ILE CG1 . 30227 1 49 . 2 . 1 1 1 ILE CG2 C 13 15.70 0.20 . . . . . . C 1 ILE CG2 . 30227 1 50 . 2 . 1 1 1 ILE CD1 C 13 12.90 0.20 . . . . . . C 1 ILE CD1 . 30227 1 51 . 2 . 1 1 1 ILE N N 15 125.00 0.20 . . . . . . C 1 ILE N . 30227 1 52 . 2 . 1 2 2 HIS C C 13 171.90 0.20 . . . . . . C 2 HIS C . 30227 1 53 . 2 . 1 2 2 HIS CA C 13 52.80 0.20 . . . . . . C 2 HIS CA . 30227 1 54 . 2 . 1 2 2 HIS CB C 13 31.30 0.20 . . . . . . C 2 HIS CB . 30227 1 55 . 2 . 1 2 2 HIS CG C 13 135.50 0.20 . . . . . . C 2 HIS CG . 30227 1 56 . 2 . 1 2 2 HIS CD2 C 13 116.60 0.20 . . . . . . C 2 HIS CD2 . 30227 1 57 . 2 . 1 2 2 HIS CE1 C 13 139.10 0.20 . . . . . . C 2 HIS CE1 . 30227 1 58 . 2 . 1 2 2 HIS N N 15 128.20 0.20 . . . . . . C 2 HIS N . 30227 1 59 . 2 . 1 2 2 HIS ND1 N 15 210.50 0.20 . . . . . . C 2 HIS ND1 . 30227 1 60 . 2 . 1 2 2 HIS NE2 N 15 174.50 0.20 . . . . . . C 2 HIS NE2 . 30227 1 61 . 2 . 1 3 3 VAL C C 13 170.50 0.20 . . . . . . C 3 VAL C . 30227 1 62 . 2 . 1 3 3 VAL CA C 13 58.50 0.20 . . . . . . C 3 VAL CA . 30227 1 63 . 2 . 1 3 3 VAL CB C 13 31.40 0.20 . . . . . . C 3 VAL CB . 30227 1 64 . 2 . 1 3 3 VAL CG1 C 13 18.60 0.20 . 2 . . . . C 3 VAL CG1 . 30227 1 65 . 2 . 1 3 3 VAL CG2 C 13 18.60 0.20 . 2 . . . . C 3 VAL CG2 . 30227 1 66 . 2 . 1 3 3 VAL N N 15 128.30 0.20 . . . . . . C 3 VAL N . 30227 1 67 . 2 . 1 4 4 HIS C C 13 171.90 0.20 . . . . . . C 4 HIS C . 30227 1 68 . 2 . 1 4 4 HIS CA C 13 52.80 0.20 . . . . . . C 4 HIS CA . 30227 1 69 . 2 . 1 4 4 HIS CB C 13 31.60 0.20 . . . . . . C 4 HIS CB . 30227 1 70 . 2 . 1 4 4 HIS CG C 13 135.20 0.20 . . . . . . C 4 HIS CG . 30227 1 71 . 2 . 1 4 4 HIS CD2 C 13 116.80 0.20 . . . . . . C 4 HIS CD2 . 30227 1 72 . 2 . 1 4 4 HIS CE1 C 13 138.70 0.20 . . . . . . C 4 HIS CE1 . 30227 1 73 . 2 . 1 4 4 HIS N N 15 130.40 0.20 . . . . . . C 4 HIS N . 30227 1 74 . 2 . 1 4 4 HIS ND1 N 15 210.00 0.20 . . . . . . C 4 HIS ND1 . 30227 1 75 . 2 . 1 4 4 HIS NE2 N 15 207.00 0.20 . . . . . . C 4 HIS NE2 . 30227 1 76 . 2 . 1 5 5 LEU C C 13 171.60 0.20 . . . . . . C 5 LEU C . 30227 1 77 . 2 . 1 5 5 LEU CA C 13 51.20 0.20 . . . . . . C 5 LEU CA . 30227 1 78 . 2 . 1 5 5 LEU CB C 13 43.50 0.20 . . . . . . C 5 LEU CB . 30227 1 79 . 2 . 1 5 5 LEU CG C 13 25.60 0.20 . . . . . . C 5 LEU CG . 30227 1 80 . 2 . 1 5 5 LEU CD1 C 13 24.50 0.20 . 2 . . . . C 5 LEU CD1 . 30227 1 81 . 2 . 1 5 5 LEU CD2 C 13 23.70 0.20 . 2 . . . . C 5 LEU CD2 . 30227 1 82 . 2 . 1 5 5 LEU N N 15 123.90 0.20 . . . . . . C 5 LEU N . 30227 1 83 . 2 . 1 7 7 ILE C C 13 174.50 0.20 . . . . . . C 7 ILE C . 30227 1 84 . 2 . 1 7 7 ILE CA C 13 57.60 0.20 . . . . . . C 7 ILE CA . 30227 1 85 . 2 . 1 7 7 ILE CB C 13 37.60 0.20 . . . . . . C 7 ILE CB . 30227 1 86 . 2 . 1 7 7 ILE CG1 C 13 25.30 0.20 . . . . . . C 7 ILE CG1 . 30227 1 87 . 2 . 1 7 7 ILE CG2 C 13 16.10 0.20 . . . . . . C 7 ILE CG2 . 30227 1 stop_ save_