################################### # 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 791 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 791 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.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 3 3 PHE CG C 13 139.5 . . 1 . . . . . . . . 791 1 2 . 1 1 3 3 PHE CD1 C 13 130.2 . . 1 . . . . . . . . 791 1 3 . 1 1 3 3 PHE CD2 C 13 130.2 . . 1 . . . . . . . . 791 1 4 . 1 1 3 3 PHE CE1 C 13 130.4 . . 1 . . . . . . . . 791 1 5 . 1 1 3 3 PHE CE2 C 13 130.4 . . 1 . . . . . . . . 791 1 6 . 1 1 3 3 PHE CZ C 13 129.9 . . 1 . . . . . . . . 791 1 7 . 1 1 15 15 HIS CG C 13 130.4 . . 1 . . . . . . . . 791 1 8 . 1 1 15 15 HIS CD2 C 13 119.4 . . 1 . . . . . . . . 791 1 9 . 1 1 15 15 HIS CE1 C 13 136.6 . . 1 . . . . . . . . 791 1 10 . 1 1 20 20 TYR CG C 13 129.5 . . 1 . . . . . . . . 791 1 11 . 1 1 20 20 TYR CD1 C 13 132 . . 1 . . . . . . . . 791 1 12 . 1 1 20 20 TYR CD2 C 13 132 . . 1 . . . . . . . . 791 1 13 . 1 1 20 20 TYR CE1 C 13 117.7 . . 1 . . . . . . . . 791 1 14 . 1 1 20 20 TYR CE2 C 13 117.7 . . 1 . . . . . . . . 791 1 15 . 1 1 20 20 TYR CZ C 13 156.6 . . 1 . . . . . . . . 791 1 16 . 1 1 23 23 TYR CG C 13 131.1 . . 1 . . . . . . . . 791 1 17 . 1 1 23 23 TYR CD1 C 13 132.8 . . 1 . . . . . . . . 791 1 18 . 1 1 23 23 TYR CD2 C 13 132.8 . . 1 . . . . . . . . 791 1 19 . 1 1 23 23 TYR CE1 C 13 117.7 . . 1 . . . . . . . . 791 1 20 . 1 1 23 23 TYR CE2 C 13 117.7 . . 1 . . . . . . . . 791 1 21 . 1 1 23 23 TYR CZ C 13 154.6 . . 1 . . . . . . . . 791 1 22 . 1 1 28 28 TRP CG C 13 109.2 . . 1 . . . . . . . . 791 1 23 . 1 1 28 28 TRP CD1 C 13 127.1 . . 1 . . . . . . . . 791 1 24 . 1 1 28 28 TRP CD2 C 13 127.6 . . 1 . . . . . . . . 791 1 25 . 1 1 28 28 TRP CE2 C 13 138.3 . . 1 . . . . . . . . 791 1 26 . 1 1 28 28 TRP CE3 C 13 117.8 . . 1 . . . . . . . . 791 1 27 . 1 1 28 28 TRP CZ2 C 13 113.2 . . 1 . . . . . . . . 791 1 28 . 1 1 28 28 TRP CZ3 C 13 120.3 . . 1 . . . . . . . . 791 1 29 . 1 1 28 28 TRP CH2 C 13 122.6 . . 1 . . . . . . . . 791 1 30 . 1 1 34 34 PHE CG C 13 138.1 . . 1 . . . . . . . . 791 1 31 . 1 1 34 34 PHE CD1 C 13 131.1 . . 1 . . . . . . . . 791 1 32 . 1 1 34 34 PHE CD2 C 13 131.1 . . 1 . . . . . . . . 791 1 33 . 1 1 34 34 PHE CE1 C 13 130.6 . . 1 . . . . . . . . 791 1 34 . 1 1 34 34 PHE CE2 C 13 130.6 . . 1 . . . . . . . . 791 1 35 . 1 1 34 34 PHE CZ C 13 128.8 . . 1 . . . . . . . . 791 1 36 . 1 1 38 38 PHE CG C 13 139.2 . . 1 . . . . . . . . 791 1 37 . 1 1 38 38 PHE CD1 C 13 129.5 . . 1 . . . . . . . . 791 1 38 . 1 1 38 38 PHE CD2 C 13 129.5 . . 1 . . . . . . . . 791 1 39 . 1 1 38 38 PHE CE1 C 13 130.2 . . 1 . . . . . . . . 791 1 40 . 1 1 38 38 PHE CE2 C 13 130.2 . . 1 . . . . . . . . 791 1 41 . 1 1 38 38 PHE CZ C 13 127.1 . . 1 . . . . . . . . 791 1 42 . 1 1 53 53 TYR CG C 13 129.5 . . 1 . . . . . . . . 791 1 43 . 1 1 53 53 TYR CD1 C 13 132.5 . . 1 . . . . . . . . 791 1 44 . 1 1 53 53 TYR CD2 C 13 132.5 . . 1 . . . . . . . . 791 1 45 . 1 1 53 53 TYR CE1 C 13 117.5 . . 1 . . . . . . . . 791 1 46 . 1 1 53 53 TYR CE2 C 13 117.5 . . 1 . . . . . . . . 791 1 47 . 1 1 53 53 TYR CZ C 13 156.5 . . 1 . . . . . . . . 791 1 48 . 1 1 62 62 TRP CG C 13 113.7 . . 1 . . . . . . . . 791 1 49 . 1 1 62 62 TRP CD1 C 13 125.9 . . 1 . . . . . . . . 791 1 50 . 1 1 62 62 TRP CD2 C 13 127.4 . . 1 . . . . . . . . 791 1 51 . 1 1 62 62 TRP CE2 C 13 138 . . 1 . . . . . . . . 791 1 52 . 1 1 62 62 TRP CE3 C 13 118.9 . . 1 . . . . . . . . 791 1 53 . 1 1 62 62 TRP CZ2 C 13 113.8 . . 1 . . . . . . . . 791 1 54 . 1 1 62 62 TRP CZ3 C 13 121 . . 1 . . . . . . . . 791 1 55 . 1 1 62 62 TRP CH2 C 13 123.8 . . 1 . . . . . . . . 791 1 56 . 1 1 63 63 TRP CG C 13 110 . . 1 . . . . . . . . 791 1 57 . 1 1 63 63 TRP CD1 C 13 127.3 . . 1 . . . . . . . . 791 1 58 . 1 1 63 63 TRP CD2 C 13 128.1 . . 1 . . . . . . . . 791 1 59 . 1 1 63 63 TRP CE2 C 13 139.2 . . 1 . . . . . . . . 791 1 60 . 1 1 63 63 TRP CE3 C 13 122.2 . . 1 . . . . . . . . 791 1 61 . 1 1 63 63 TRP CZ2 C 13 113.7 . . 1 . . . . . . . . 791 1 62 . 1 1 63 63 TRP CZ3 C 13 121.5 . . 1 . . . . . . . . 791 1 63 . 1 1 63 63 TRP CH2 C 13 123.8 . . 1 . . . . . . . . 791 1 64 . 1 1 108 108 TRP CG C 13 112.9 . . 1 . . . . . . . . 791 1 65 . 1 1 108 108 TRP CD1 C 13 125.5 . . 1 . . . . . . . . 791 1 66 . 1 1 108 108 TRP CD2 C 13 130.1 . . 1 . . . . . . . . 791 1 67 . 1 1 108 108 TRP CE2 C 13 136.7 . . 1 . . . . . . . . 791 1 68 . 1 1 108 108 TRP CE3 C 13 119.6 . . 1 . . . . . . . . 791 1 69 . 1 1 108 108 TRP CZ2 C 13 111.4 . . 1 . . . . . . . . 791 1 70 . 1 1 108 108 TRP CZ3 C 13 120.5 . . 1 . . . . . . . . 791 1 71 . 1 1 108 108 TRP CH2 C 13 122.4 . . 1 . . . . . . . . 791 1 72 . 1 1 111 111 TRP CG C 13 109.2 . . 1 . . . . . . . . 791 1 73 . 1 1 111 111 TRP CD1 C 13 124.5 . . 1 . . . . . . . . 791 1 74 . 1 1 111 111 TRP CD2 C 13 128.9 . . 1 . . . . . . . . 791 1 75 . 1 1 111 111 TRP CE2 C 13 138.5 . . 1 . . . . . . . . 791 1 76 . 1 1 111 111 TRP CE3 C 13 120.5 . . 1 . . . . . . . . 791 1 77 . 1 1 111 111 TRP CZ2 C 13 113.5 . . 1 . . . . . . . . 791 1 78 . 1 1 111 111 TRP CZ3 C 13 120.3 . . 1 . . . . . . . . 791 1 79 . 1 1 111 111 TRP CH2 C 13 123.8 . . 1 . . . . . . . . 791 1 80 . 1 1 123 123 TRP CG C 13 112.2 . . 1 . . . . . . . . 791 1 81 . 1 1 123 123 TRP CD1 C 13 125.7 . . 1 . . . . . . . . 791 1 82 . 1 1 123 123 TRP CD2 C 13 127.2 . . 1 . . . . . . . . 791 1 83 . 1 1 123 123 TRP CE2 C 13 138.3 . . 1 . . . . . . . . 791 1 84 . 1 1 123 123 TRP CE3 C 13 117.9 . . 1 . . . . . . . . 791 1 85 . 1 1 123 123 TRP CZ2 C 13 114.9 . . 1 . . . . . . . . 791 1 86 . 1 1 123 123 TRP CZ3 C 13 120.5 . . 1 . . . . . . . . 791 1 87 . 1 1 123 123 TRP CH2 C 13 124.1 . . 1 . . . . . . . . 791 1 stop_ save_