################################### # 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 27694 _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' . . . 27694 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 7.04 0.01 . 3 . . . . . 15 F HD* . 27694 1 2 . 1 1 15 15 PHE HD2 H 1 7.04 0.01 . 3 . . . . . 15 F HD* . 27694 1 3 . 1 1 15 15 PHE HE1 H 1 7.109 0.01 . 3 . . . . . 15 F HE* . 27694 1 4 . 1 1 15 15 PHE HE2 H 1 7.109 0.01 . 3 . . . . . 15 F HE* . 27694 1 5 . 1 1 15 15 PHE CD1 C 13 133.45 0.015 . 3 . . . . . 15 F CD* . 27694 1 6 . 1 1 15 15 PHE CD2 C 13 133.45 0.015 . 3 . . . . . 15 F CD* . 27694 1 7 . 1 1 15 15 PHE CE1 C 13 131.529 0.015 . 3 . . . . . 15 F CE* . 27694 1 8 . 1 1 15 15 PHE CE2 C 13 131.529 0.015 . 3 . . . . . 15 F CE* . 27694 1 9 . 1 1 25 25 HIS HD2 H 1 6.988 0.01 . 4 . . . . . 25 H HD2 . 27694 1 10 . 1 1 25 25 HIS HE1 H 1 7.106 0.01 . 4 . . . . . 25 H HE1 . 27694 1 11 . 1 1 25 25 HIS CD2 C 13 118.251 0.015 . 4 . . . . . 25 H CD2 . 27694 1 12 . 1 1 25 25 HIS CE1 C 13 137.859 0.015 . 4 . . . . . 25 H CE1 . 27694 1 13 . 1 1 26 26 TYR HD1 H 1 6.83 0.01 . 3 . . . . . 26 Y HD* . 27694 1 14 . 1 1 26 26 TYR HD2 H 1 6.83 0.01 . 3 . . . . . 26 Y HD* . 27694 1 15 . 1 1 26 26 TYR HE1 H 1 6.52 0.01 . 3 . . . . . 26 Y HE* . 27694 1 16 . 1 1 26 26 TYR HE2 H 1 6.52 0.01 . 3 . . . . . 26 Y HE* . 27694 1 17 . 1 1 26 26 TYR CD1 C 13 133.36 0.015 . 3 . . . . . 26 Y CD* . 27694 1 18 . 1 1 26 26 TYR CD2 C 13 133.36 0.015 . 3 . . . . . 26 Y CD* . 27694 1 19 . 1 1 26 26 TYR CE1 C 13 118.711 0.015 . 3 . . . . . 26 Y CE* . 27694 1 20 . 1 1 26 26 TYR CE2 C 13 118.711 0.015 . 3 . . . . . 26 Y CE* . 27694 1 21 . 1 1 36 36 PHE HD1 H 1 6.732 0.01 . 3 . . . . . 36 F HD* . 27694 1 22 . 1 1 36 36 PHE HD2 H 1 6.732 0.01 . 3 . . . . . 36 F HD* . 27694 1 23 . 1 1 36 36 PHE HE1 H 1 6.756 0.01 . 3 . . . . . 36 F HE* . 27694 1 24 . 1 1 36 36 PHE HE2 H 1 6.756 0.01 . 3 . . . . . 36 F HE* . 27694 1 25 . 1 1 36 36 PHE CD1 C 13 133.513 0.015 . 3 . . . . . 36 F CD* . 27694 1 26 . 1 1 36 36 PHE CD2 C 13 133.513 0.015 . 3 . . . . . 36 F CD* . 27694 1 27 . 1 1 36 36 PHE CE1 C 13 130.356 0.015 . 3 . . . . . 36 F CE* . 27694 1 28 . 1 1 36 36 PHE CE2 C 13 130.356 0.015 . 3 . . . . . 36 F CE* . 27694 1 29 . 1 1 46 46 PHE HD1 H 1 7.7 0.01 . 3 . . . . . 46 F HD* . 27694 1 30 . 1 1 46 46 PHE HD2 H 1 7.7 0.01 . 3 . . . . . 46 F HD* . 27694 1 31 . 1 1 46 46 PHE HE1 H 1 7.003 0.01 . 3 . . . . . 46 F HE* . 27694 1 32 . 1 1 46 46 PHE HE2 H 1 7.003 0.01 . 3 . . . . . 46 F HE* . 27694 1 33 . 1 1 46 46 PHE CD1 C 13 132.151 0.015 . 3 . . . . . 46 F CD* . 27694 1 34 . 1 1 46 46 PHE CD2 C 13 132.151 0.015 . 3 . . . . . 46 F CD* . 27694 1 35 . 1 1 46 46 PHE CE1 C 13 132.807 0.015 . 3 . . . . . 46 F CE* . 27694 1 36 . 1 1 46 46 PHE CE2 C 13 132.807 0.015 . 3 . . . . . 46 F CE* . 27694 1 37 . 1 1 48 48 PHE HD1 H 1 6.922 0.01 . 3 . . . . . 48 F HD* . 27694 1 38 . 1 1 48 48 PHE HD2 H 1 6.922 0.01 . 3 . . . . . 48 F HD* . 27694 1 39 . 1 1 48 48 PHE HE1 H 1 7.226 0.01 . 3 . . . . . 48 F HE* . 27694 1 40 . 1 1 48 48 PHE HE2 H 1 7.226 0.01 . 3 . . . . . 48 F HE* . 27694 1 41 . 1 1 48 48 PHE CD1 C 13 133.277 0.015 . 3 . . . . . 48 F CD* . 27694 1 42 . 1 1 48 48 PHE CD2 C 13 133.277 0.015 . 3 . . . . . 48 F CD* . 27694 1 43 . 1 1 48 48 PHE CE1 C 13 131.859 0.015 . 3 . . . . . 48 F CE* . 27694 1 44 . 1 1 48 48 PHE CE2 C 13 131.859 0.015 . 3 . . . . . 48 F CE* . 27694 1 45 . 1 1 59 59 TRP HD1 H 1 6.694 0.01 . 4 . . . . . 59 W HD1 . 27694 1 46 . 1 1 59 59 TRP HE3 H 1 6.863 0.01 . 4 . . . . . 59 W HE3 . 27694 1 47 . 1 1 59 59 TRP HZ2 H 1 6.261 0.01 . 4 . . . . . 59 W HZ2 . 27694 1 48 . 1 1 59 59 TRP HZ3 H 1 6.666 0.01 . 4 . . . . . 59 W HZ3 . 27694 1 49 . 1 1 59 59 TRP CD1 C 13 122.298 0.015 . 4 . . . . . 59 W CD1 . 27694 1 50 . 1 1 59 59 TRP CE3 C 13 121.158 0.015 . 4 . . . . . 59 W CE3 . 27694 1 51 . 1 1 59 59 TRP CZ2 C 13 113.686 0.015 . 4 . . . . . 59 W CZ2 . 27694 1 52 . 1 1 59 59 TRP CZ3 C 13 122.319 0.015 . 4 . . . . . 59 W CZ3 . 27694 1 53 . 1 1 80 80 TYR HD1 H 1 6.724 0.01 . 3 . . . . . 80 Y HD* . 27694 1 54 . 1 1 80 80 TYR HD2 H 1 6.724 0.01 . 3 . . . . . 80 Y HD* . 27694 1 55 . 1 1 80 80 TYR HE1 H 1 6.847 0.01 . 3 . . . . . 80 Y HE* . 27694 1 56 . 1 1 80 80 TYR HE2 H 1 6.847 0.01 . 3 . . . . . 80 Y HE* . 27694 1 57 . 1 1 80 80 TYR CD1 C 13 131.956 0.015 . 3 . . . . . 80 Y CD* . 27694 1 58 . 1 1 80 80 TYR CD2 C 13 131.956 0.015 . 3 . . . . . 80 Y CD* . 27694 1 59 . 1 1 80 80 TYR CE1 C 13 119.384 0.015 . 3 . . . . . 80 Y CE* . 27694 1 60 . 1 1 80 80 TYR CE2 C 13 119.384 0.015 . 3 . . . . . 80 Y CE* . 27694 1 61 . 1 1 82 82 TYR HD1 H 1 7.09 0.01 . 3 . . . . . 82 Y HD* . 27694 1 62 . 1 1 82 82 TYR HD2 H 1 7.09 0.01 . 3 . . . . . 82 Y HD* . 27694 1 63 . 1 1 82 82 TYR HE1 H 1 6.59 0.01 . 3 . . . . . 82 Y HE* . 27694 1 64 . 1 1 82 82 TYR HE2 H 1 6.59 0.01 . 3 . . . . . 82 Y HE* . 27694 1 65 . 1 1 82 82 TYR CD1 C 13 133.596 0.015 . 3 . . . . . 82 Y CD* . 27694 1 66 . 1 1 82 82 TYR CD2 C 13 133.596 0.015 . 3 . . . . . 82 Y CD* . 27694 1 67 . 1 1 82 82 TYR CE1 C 13 118.88 0.015 . 3 . . . . . 82 Y CE* . 27694 1 68 . 1 1 82 82 TYR CE2 C 13 118.88 0.015 . 3 . . . . . 82 Y CE* . 27694 1 69 . 1 1 87 87 HIS HD2 H 1 6.502 0.01 . 4 . . . . . 87 H HD2 . 27694 1 70 . 1 1 87 87 HIS HE1 H 1 7.632 0.01 . 4 . . . . . 87 H HE1 . 27694 1 71 . 1 1 87 87 HIS CD2 C 13 119.139 0.015 . 4 . . . . . 87 H CD2 . 27694 1 72 . 1 1 87 87 HIS CE1 C 13 139.683 0.015 . 4 . . . . . 87 H CE1 . 27694 1 73 . 1 1 94 94 HIS HD2 H 1 6.888 0.01 . 4 . . . . . 94 H HD2 . 27694 1 74 . 1 1 94 94 HIS HE1 H 1 7.737 0.01 . 4 . . . . . 94 H HE1 . 27694 1 75 . 1 1 94 94 HIS CD2 C 13 120.627 0.015 . 4 . . . . . 94 H CD2 . 27694 1 76 . 1 1 94 94 HIS CE1 C 13 139.49 0.015 . 4 . . . . . 94 H CE1 . 27694 1 77 . 1 1 99 99 PHE HD1 H 1 6.609 0.01 . 3 . . . . . 99 F HD* . 27694 1 78 . 1 1 99 99 PHE HD2 H 1 6.609 0.01 . 3 . . . . . 99 F HD* . 27694 1 79 . 1 1 99 99 PHE HE1 H 1 6.657 0.01 . 3 . . . . . 99 F HE* . 27694 1 80 . 1 1 99 99 PHE HE2 H 1 6.657 0.01 . 3 . . . . . 99 F HE* . 27694 1 81 . 1 1 99 99 PHE CD1 C 13 130.879 0.015 . 3 . . . . . 99 F CD* . 27694 1 82 . 1 1 99 99 PHE CD2 C 13 130.879 0.015 . 3 . . . . . 99 F CD* . 27694 1 83 . 1 1 99 99 PHE CE1 C 13 132.111 0.015 . 3 . . . . . 99 F CE* . 27694 1 84 . 1 1 99 99 PHE CE2 C 13 132.111 0.015 . 3 . . . . . 99 F CE* . 27694 1 stop_ save_