################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27695 _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 $chemical_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-13C HSQC aromatic' . . . 27695 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 15 15 PHE HD1 H 1 7.022 0.01 . 3 . . . . . 15 F HD* . 27695 1 2 . 1 1 15 15 PHE HD2 H 1 7.022 0.01 . 3 . . . . . 15 F HD* . 27695 1 3 . 1 1 15 15 PHE CD1 C 13 133.406 0.015 . 3 . . . . . 15 F CD* . 27695 1 4 . 1 1 15 15 PHE CD2 C 13 133.406 0.015 . 3 . . . . . 15 F CD* . 27695 1 5 . 1 1 25 25 HIS HD2 H 1 6.96 0.01 . 4 . . . . . 25 H HD2 . 27695 1 6 . 1 1 25 25 HIS HE1 H 1 7.072 0.01 . 4 . . . . . 25 H HE1 . 27695 1 7 . 1 1 25 25 HIS CD2 C 13 118.424 0.015 . 4 . . . . . 25 H CD2 . 27695 1 8 . 1 1 25 25 HIS CE1 C 13 137.457 0.015 . 4 . . . . . 25 H CE1 . 27695 1 9 . 1 1 26 26 TYR HD1 H 1 7.114 0.01 . 3 . . . . . 26 Y HD* . 27695 1 10 . 1 1 26 26 TYR HD2 H 1 7.114 0.01 . 3 . . . . . 26 Y HD* . 27695 1 11 . 1 1 26 26 TYR CD1 C 13 132.921 0.015 . 3 . . . . . 26 Y CD* . 27695 1 12 . 1 1 26 26 TYR CD2 C 13 132.921 0.015 . 3 . . . . . 26 Y CD* . 27695 1 13 . 1 1 36 36 PHE HD1 H 1 6.934 0.01 . 3 . . . . . 36 F HD* . 27695 1 14 . 1 1 36 36 PHE HD2 H 1 6.934 0.01 . 3 . . . . . 36 F HD* . 27695 1 15 . 1 1 36 36 PHE CD1 C 13 133.183 0.015 . 3 . . . . . 36 F CD* . 27695 1 16 . 1 1 36 36 PHE CD2 C 13 133.183 0.015 . 3 . . . . . 36 F CD* . 27695 1 17 . 1 1 46 46 PHE HD1 H 1 7.266 0.01 . 3 . . . . . 46 F HD* . 27695 1 18 . 1 1 46 46 PHE HD2 H 1 7.266 0.01 . 3 . . . . . 46 F HD* . 27695 1 19 . 1 1 46 46 PHE CD1 C 13 131.856 0.015 . 3 . . . . . 46 F CD* . 27695 1 20 . 1 1 46 46 PHE CD2 C 13 131.856 0.015 . 3 . . . . . 46 F CD* . 27695 1 21 . 1 1 48 48 PHE HD1 H 1 7.017 0.01 . 3 . . . . . 48 F HD* . 27695 1 22 . 1 1 48 48 PHE HD2 H 1 7.017 0.01 . 3 . . . . . 48 F HD* . 27695 1 23 . 1 1 48 48 PHE CD1 C 13 133.127 0.015 . 3 . . . . . 48 F CD* . 27695 1 24 . 1 1 48 48 PHE CD2 C 13 133.127 0.015 . 3 . . . . . 48 F CD* . 27695 1 25 . 1 1 59 59 TRP HD1 H 1 6.121 0.01 . 4 . . . . . 59 W HD1 . 27695 1 26 . 1 1 59 59 TRP HE3 H 1 6.723 0.01 . 4 . . . . . 59 W HE3 . 27695 1 27 . 1 1 59 59 TRP CD1 C 13 122.182 0.015 . 4 . . . . . 59 W CD1 . 27695 1 28 . 1 1 59 59 TRP CE3 C 13 120.771 0.015 . 4 . . . . . 59 W CE3 . 27695 1 29 . 1 1 80 80 TYR HD1 H 1 6.704 0.01 . 3 . . . . . 80 Y HD* . 27695 1 30 . 1 1 80 80 TYR HD2 H 1 6.704 0.01 . 3 . . . . . 80 Y HD* . 27695 1 31 . 1 1 80 80 TYR CD1 C 13 131.744 0.015 . 3 . . . . . 80 Y CD* . 27695 1 32 . 1 1 80 80 TYR CD2 C 13 131.744 0.015 . 3 . . . . . 80 Y CD* . 27695 1 33 . 1 1 82 82 TYR HD1 H 1 7.202 0.01 . 3 . . . . . 82 Y HD* . 27695 1 34 . 1 1 82 82 TYR HD2 H 1 7.202 0.01 . 3 . . . . . 82 Y HD* . 27695 1 35 . 1 1 82 82 TYR CD1 C 13 133.843 0.015 . 3 . . . . . 82 Y CD* . 27695 1 36 . 1 1 82 82 TYR CD2 C 13 133.843 0.015 . 3 . . . . . 82 Y CD* . 27695 1 37 . 1 1 94 94 HIS HD2 H 1 6.879 0.01 . 4 . . . . . 94 H HD2 . 27695 1 38 . 1 1 94 94 HIS HE1 H 1 7.728 0.01 . 4 . . . . . 94 H HE1 . 27695 1 39 . 1 1 94 94 HIS CD2 C 13 120.623 0.015 . 4 . . . . . 94 H CD2 . 27695 1 40 . 1 1 94 94 HIS CE1 C 13 139.434 0.015 . 4 . . . . . 94 H CE1 . 27695 1 41 . 1 1 99 99 PHE HD1 H 1 6.727 0.01 . 3 . . . . . 99 F HD1 . 27695 1 42 . 1 1 99 99 PHE HD2 H 1 7.234 0.01 . 3 . . . . . 99 F HD2 . 27695 1 43 . 1 1 99 99 PHE CD1 C 13 131.975 0.015 . 3 . . . . . 99 F CD1 . 27695 1 44 . 1 1 99 99 PHE CD2 C 13 132.007 0.015 . 3 . . . . . 99 F CD2 . 27695 1 stop_ save_