################################### # 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 36284 _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 1H-15N HSQC' 1 $sample_1 isotropic 36284 1 2 '2D 1H-15N HSQC' 4 $sample_2 isotropic 36284 1 3 '2D 1H-15N HSQC' 5 $sample_3 isotropic 36284 1 4 '2D 1H-15N HSQC' 6 $sample_4 isotropic 36284 1 5 '2D 1H-15N HSQC' 7 $sample_5 isotropic 36284 1 6 '2D 1H-15N HSQC' 8 $sample_6 isotropic 36284 1 7 '2D 1H-15N HSQC' 9 $sample_7 isotropic 36284 1 8 '2D 1H-15N HSQC' 10 $sample_8 isotropic 36284 1 9 '2D 1H-15N HSQC' 11 $sample_9 isotropic 36284 1 10 '2D 1H-15N HSQC' 2 $sample_10 isotropic 36284 1 11 '2D 1H-15N HSQC' 3 $sample_11 isotropic 36284 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 19 19 LEU H H 1 7.96 0.02 . 1 . . . . A 42 LEU HN . 36284 1 2 . 1 . 1 19 19 LEU N N 15 122.09 0.30 . 1 . . . . A 42 LEU N . 36284 1 3 . 1 . 1 22 22 LEU H H 1 8.23 0.02 . 1 . . . . A 45 LEU HN . 36284 1 4 . 1 . 1 22 22 LEU N N 15 117.04 0.30 . 1 . . . . A 45 LEU N . 36284 1 5 . 1 . 1 30 30 LEU H H 1 8.01 0.02 . 1 . . . . A 53 LEU HN . 36284 1 6 . 1 . 1 30 30 LEU N N 15 123.43 0.30 . 1 . . . . A 53 LEU N . 36284 1 7 . 1 . 1 41 41 LEU H H 1 7.88 0.02 . 1 . . . . A 64 LEU HN . 36284 1 8 . 1 . 1 41 41 LEU N N 15 117.45 0.30 . 1 . . . . A 64 LEU N . 36284 1 9 . 1 . 1 57 57 LEU H H 1 8.90 0.02 . 1 . . . . A 80 LEU HN . 36284 1 10 . 1 . 1 57 57 LEU N N 15 122.03 0.30 . 1 . . . . A 80 LEU N . 36284 1 11 . 1 . 1 61 61 LEU H H 1 8.13 0.02 . 1 . . . . A 84 LEU HN . 36284 1 12 . 1 . 1 61 61 LEU N N 15 114.37 0.30 . 1 . . . . A 84 LEU N . 36284 1 13 . 1 . 1 92 92 LEU H H 1 8.64 0.02 . 1 . . . . A 115 LEU HN . 36284 1 14 . 1 . 1 92 92 LEU N N 15 124.09 0.30 . 1 . . . . A 115 LEU N . 36284 1 15 . 1 . 1 121 121 LEU H H 1 8.04 0.02 . 1 . . . . A 144 LEU HN . 36284 1 16 . 1 . 1 121 121 LEU N N 15 120.20 0.30 . 1 . . . . A 144 LEU N . 36284 1 17 . 1 . 1 122 122 LEU H H 1 7.61 0.02 . 1 . . . . A 145 LEU HN . 36284 1 18 . 1 . 1 122 122 LEU N N 15 120.86 0.30 . 1 . . . . A 145 LEU N . 36284 1 19 . 1 . 1 132 132 LEU H H 1 8.21 0.02 . 1 . . . . A 155 LEU HN . 36284 1 20 . 1 . 1 132 132 LEU N N 15 120.15 0.30 . 1 . . . . A 155 LEU N . 36284 1 21 . 1 . 1 140 140 LEU H H 1 8.65 0.02 . 1 . . . . A 163 LEU HN . 36284 1 22 . 1 . 1 140 140 LEU N N 15 122.57 0.30 . 1 . . . . A 163 LEU N . 36284 1 23 . 1 . 1 144 144 LEU H H 1 7.15 0.02 . 1 . . . . A 167 LEU HN . 36284 1 24 . 1 . 1 144 144 LEU N N 15 113.94 0.30 . 1 . . . . A 167 LEU N . 36284 1 25 . 1 . 1 189 189 LEU H H 1 7.95 0.02 . 1 . . . . A 212 LEU HN . 36284 1 26 . 1 . 1 189 189 LEU N N 15 116.72 0.30 . 1 . . . . A 212 LEU N . 36284 1 27 . 1 . 1 207 207 LEU H H 1 7.85 0.02 . 1 . . . . A 230 LEU HN . 36284 1 28 . 1 . 1 207 207 LEU N N 15 120.52 0.30 . 1 . . . . A 230 LEU N . 36284 1 29 . 1 . 1 243 243 CYS H H 1 8.11 0.02 . 1 . . . . A 266 CYS HN . 36284 1 30 . 1 . 1 243 243 CYS N N 15 121.21 0.30 . 1 . . . . A 266 CYS N . 36284 1 31 . 1 . 1 261 261 LEU H H 1 8.39 0.02 . 1 . . . . A 284 LEU HN . 36284 1 32 . 1 . 1 261 261 LEU N N 15 124.84 0.30 . 1 . . . . A 284 LEU N . 36284 1 33 . 1 . 1 264 264 LEU H H 1 7.81 0.02 . 1 . . . . A 287 LEU HN . 36284 1 34 . 1 . 1 264 264 LEU N N 15 120.47 0.30 . 1 . . . . A 287 LEU N . 36284 1 35 . 1 . 1 288 288 LEU H H 1 8.31 0.02 . 1 . . . . A 311 LEU HN . 36284 1 36 . 1 . 1 288 288 LEU N N 15 114.41 0.30 . 1 . . . . A 311 LEU N . 36284 1 37 . 1 . 1 317 317 LEU H H 1 7.77 0.02 . 1 . . . . A 340 LEU HN . 36284 1 38 . 1 . 1 317 317 LEU N N 15 116.41 0.30 . 1 . . . . A 340 LEU N . 36284 1 stop_ save_