################################### # 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 40 _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 . 40 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 7 7 TRP HD1 H 1 6.97 . . 1 . . . . . . . . 40 1 2 . 1 1 7 7 TRP HE1 H 1 9.74 . . 1 . . . . . . . . 40 1 3 . 1 1 7 7 TRP HE3 H 1 7.45 . . 1 . . . . . . . . 40 1 4 . 1 1 7 7 TRP HZ2 H 1 7.15 . . 1 . . . . . . . . 40 1 5 . 1 1 7 7 TRP HZ3 H 1 7.08 . . 1 . . . . . . . . 40 1 6 . 1 1 7 7 TRP HH2 H 1 7.27 . . 1 . . . . . . . . 40 1 7 . 1 1 14 14 TRP HD1 H 1 7.04 . . 1 . . . . . . . . 40 1 8 . 1 1 14 14 TRP HE1 H 1 10.29 . . 1 . . . . . . . . 40 1 9 . 1 1 14 14 TRP HE3 H 1 7.14 . . 1 . . . . . . . . 40 1 10 . 1 1 14 14 TRP HZ2 H 1 7.52 . . 1 . . . . . . . . 40 1 11 . 1 1 14 14 TRP HZ3 H 1 6.69 . . 1 . . . . . . . . 40 1 12 . 1 1 14 14 TRP HH2 H 1 6.92 . . 1 . . . . . . . . 40 1 13 . 1 1 17 17 VAL H H 1 6.72 . . 1 . . . . . . . . 40 1 14 . 1 1 17 17 VAL HA H 1 1.58 . . 1 . . . . . . . . 40 1 15 . 1 1 17 17 VAL HB H 1 .86 . . 1 . . . . . . . . 40 1 16 . 1 1 17 17 VAL HG11 H 1 .11 . . 2 . . . . . . . . 40 1 17 . 1 1 17 17 VAL HG12 H 1 .11 . . 2 . . . . . . . . 40 1 18 . 1 1 17 17 VAL HG13 H 1 .11 . . 2 . . . . . . . . 40 1 19 . 1 1 17 17 VAL HG21 H 1 .45 . . 2 . . . . . . . . 40 1 20 . 1 1 17 17 VAL HG22 H 1 .45 . . 2 . . . . . . . . 40 1 21 . 1 1 17 17 VAL HG23 H 1 .45 . . 2 . . . . . . . . 40 1 22 . 1 1 24 24 HIS HD2 H 1 6.31 . . 1 . . . . . . . . 40 1 23 . 1 1 24 24 HIS HE2 H 1 7.94 . . 1 . . . . . . . . 40 1 24 . 1 1 29 29 LEU HB2 H 1 .19 . . 1 . . . . . . . . 40 1 25 . 1 1 29 29 LEU HB3 H 1 .19 . . 1 . . . . . . . . 40 1 26 . 1 1 29 29 LEU HG H 1 .86 . . 1 . . . . . . . . 40 1 27 . 1 1 29 29 LEU HD11 H 1 .67 . . 2 . . . . . . . . 40 1 28 . 1 1 29 29 LEU HD12 H 1 .67 . . 2 . . . . . . . . 40 1 29 . 1 1 29 29 LEU HD13 H 1 .67 . . 2 . . . . . . . . 40 1 30 . 1 1 29 29 LEU HD21 H 1 .26 . . 2 . . . . . . . . 40 1 31 . 1 1 29 29 LEU HD22 H 1 .26 . . 2 . . . . . . . . 40 1 32 . 1 1 29 29 LEU HD23 H 1 .26 . . 2 . . . . . . . . 40 1 33 . 1 1 33 33 PHE HD1 H 1 7.01 . . 1 . . . . . . . . 40 1 34 . 1 1 33 33 PHE HD2 H 1 7.01 . . 1 . . . . . . . . 40 1 35 . 1 1 33 33 PHE HE1 H 1 6.45 . . 1 . . . . . . . . 40 1 36 . 1 1 33 33 PHE HE2 H 1 6.45 . . 1 . . . . . . . . 40 1 37 . 1 1 33 33 PHE HZ H 1 5.22 . . 1 . . . . . . . . 40 1 38 . 1 1 36 36 HIS HD2 H 1 7.12 . . 1 . . . . . . . . 40 1 39 . 1 1 36 36 HIS HE1 H 1 8.15 . . 1 . . . . . . . . 40 1 40 . 1 1 43 43 PHE HD1 H 1 7.29 . . 1 . . . . . . . . 40 1 41 . 1 1 43 43 PHE HD2 H 1 7.29 . . 1 . . . . . . . . 40 1 42 . 1 1 43 43 PHE HE1 H 1 6.08 . . 1 . . . . . . . . 40 1 43 . 1 1 43 43 PHE HE2 H 1 6.08 . . 1 . . . . . . . . 40 1 44 . 1 1 43 43 PHE HZ H 1 4.72 . . 1 . . . . . . . . 40 1 45 . 1 1 46 46 PHE HD1 H 1 6.74 . . 1 . . . . . . . . 40 1 46 . 1 1 46 46 PHE HD2 H 1 6.74 . . 1 . . . . . . . . 40 1 47 . 1 1 46 46 PHE HE1 H 1 6.52 . . 1 . . . . . . . . 40 1 48 . 1 1 46 46 PHE HE2 H 1 6.52 . . 1 . . . . . . . . 40 1 49 . 1 1 46 46 PHE HZ H 1 6.56 . . 1 . . . . . . . . 40 1 50 . 1 1 48 48 HIS HB2 H 1 3.04 . . 2 . . . . . . . . 40 1 51 . 1 1 48 48 HIS HB3 H 1 3.16 . . 2 . . . . . . . . 40 1 52 . 1 1 48 48 HIS HD2 H 1 7.17 . . 1 . . . . . . . . 40 1 53 . 1 1 48 48 HIS HE1 H 1 8.32 . . 1 . . . . . . . . 40 1 54 . 1 1 55 55 MET HE1 H 1 1.76 . . 1 . . . . . . . . 40 1 55 . 1 1 55 55 MET HE2 H 1 1.76 . . 1 . . . . . . . . 40 1 56 . 1 1 55 55 MET HE3 H 1 1.76 . . 1 . . . . . . . . 40 1 57 . 1 1 64 64 HIS HD2 H 1 4.97 . . 1 . . . . . . . . 40 1 58 . 1 1 64 64 HIS HE1 H 1 7.17 . . 1 . . . . . . . . 40 1 59 . 1 1 67 67 THR HA H 1 3.83 . . 1 . . . . . . . . 40 1 60 . 1 1 67 67 THR HB H 1 3.97 . . 1 . . . . . . . . 40 1 61 . 1 1 67 67 THR HG21 H 1 1.51 . . 1 . . . . . . . . 40 1 62 . 1 1 67 67 THR HG22 H 1 1.51 . . 1 . . . . . . . . 40 1 63 . 1 1 67 67 THR HG23 H 1 1.51 . . 1 . . . . . . . . 40 1 64 . 1 1 68 68 VAL H H 1 7.65 . . 1 . . . . . . . . 40 1 65 . 1 1 68 68 VAL HA H 1 3.24 . . 1 . . . . . . . . 40 1 66 . 1 1 68 68 VAL HB H 1 .84 . . 1 . . . . . . . . 40 1 67 . 1 1 68 68 VAL HG11 H 1 2.3 . . 2 . . . . . . . . 40 1 68 . 1 1 68 68 VAL HG12 H 1 2.3 . . 2 . . . . . . . . 40 1 69 . 1 1 68 68 VAL HG13 H 1 2.3 . . 2 . . . . . . . . 40 1 70 . 1 1 68 68 VAL HG21 H 1 .55 . . 2 . . . . . . . . 40 1 71 . 1 1 68 68 VAL HG22 H 1 .55 . . 2 . . . . . . . . 40 1 72 . 1 1 68 68 VAL HG23 H 1 .55 . . 2 . . . . . . . . 40 1 73 . 1 1 71 71 ALA H H 1 7.79 . . 1 . . . . . . . . 40 1 74 . 1 1 71 71 ALA HA H 1 4.63 . . 1 . . . . . . . . 40 1 75 . 1 1 71 71 ALA HB1 H 1 2.41 . . 1 . . . . . . . . 40 1 76 . 1 1 71 71 ALA HB2 H 1 2.41 . . 1 . . . . . . . . 40 1 77 . 1 1 71 71 ALA HB3 H 1 2.41 . . 1 . . . . . . . . 40 1 78 . 1 1 89 89 LEU HA H 1 3.74 . . 1 . . . . . . . . 40 1 79 . 1 1 89 89 LEU HB2 H 1 1.18 . . 2 . . . . . . . . 40 1 80 . 1 1 89 89 LEU HB3 H 1 1.48 . . 2 . . . . . . . . 40 1 81 . 1 1 89 89 LEU HG H 1 .63 . . 1 . . . . . . . . 40 1 82 . 1 1 89 89 LEU HD11 H 1 .31 . . 2 . . . . . . . . 40 1 83 . 1 1 89 89 LEU HD12 H 1 .31 . . 2 . . . . . . . . 40 1 84 . 1 1 89 89 LEU HD13 H 1 .31 . . 2 . . . . . . . . 40 1 85 . 1 1 89 89 LEU HD21 H 1 .44 . . 2 . . . . . . . . 40 1 86 . 1 1 89 89 LEU HD22 H 1 .44 . . 2 . . . . . . . . 40 1 87 . 1 1 89 89 LEU HD23 H 1 .44 . . 2 . . . . . . . . 40 1 88 . 1 1 93 93 HIS HD1 H 1 9.36 . . 1 . . . . . . . . 40 1 89 . 1 1 93 93 HIS HD2 H 1 1.13 . . 1 . . . . . . . . 40 1 90 . 1 1 93 93 HIS HE1 H 1 1.66 . . 1 . . . . . . . . 40 1 91 . 1 1 94 94 ALA H H 1 7.79 . . 1 . . . . . . . . 40 1 92 . 1 1 94 94 ALA HA H 1 3.1 . . 1 . . . . . . . . 40 1 93 . 1 1 94 94 ALA HB1 H 1 .31 . . 1 . . . . . . . . 40 1 94 . 1 1 94 94 ALA HB2 H 1 .31 . . 1 . . . . . . . . 40 1 95 . 1 1 94 94 ALA HB3 H 1 .31 . . 1 . . . . . . . . 40 1 96 . 1 1 97 97 HIS HD2 H 1 2.34 . . 1 . . . . . . . . 40 1 97 . 1 1 97 97 HIS HE1 H 1 8.54 . . 1 . . . . . . . . 40 1 98 . 1 1 101 101 ILE H H 1 9.1 . . 1 . . . . . . . . 40 1 99 . 1 1 101 101 ILE HA H 1 3.57 . . 1 . . . . . . . . 40 1 100 . 1 1 101 101 ILE HB H 1 1.85 . . 1 . . . . . . . . 40 1 101 . 1 1 101 101 ILE HG12 H 1 1.31 . . 2 . . . . . . . . 40 1 102 . 1 1 101 101 ILE HG13 H 1 1.23 . . 2 . . . . . . . . 40 1 103 . 1 1 101 101 ILE HG21 H 1 .79 . . 1 . . . . . . . . 40 1 104 . 1 1 101 101 ILE HG22 H 1 .79 . . 1 . . . . . . . . 40 1 105 . 1 1 101 101 ILE HG23 H 1 .79 . . 1 . . . . . . . . 40 1 106 . 1 1 101 101 ILE HD11 H 1 .23 . . 1 . . . . . . . . 40 1 107 . 1 1 101 101 ILE HD12 H 1 .23 . . 1 . . . . . . . . 40 1 108 . 1 1 101 101 ILE HD13 H 1 .23 . . 1 . . . . . . . . 40 1 109 . 1 1 106 106 PHE HD1 H 1 6.81 . . 1 . . . . . . . . 40 1 110 . 1 1 106 106 PHE HD2 H 1 6.81 . . 1 . . . . . . . . 40 1 111 . 1 1 106 106 PHE HE1 H 1 7.44 . . 1 . . . . . . . . 40 1 112 . 1 1 106 106 PHE HE2 H 1 7.44 . . 1 . . . . . . . . 40 1 113 . 1 1 106 106 PHE HZ H 1 7.44 . . 1 . . . . . . . . 40 1 114 . 1 1 107 107 ILE HG12 H 1 1.44 . . 1 . . . . . . . . 40 1 115 . 1 1 107 107 ILE HG13 H 1 1.44 . . 1 . . . . . . . . 40 1 116 . 1 1 107 107 ILE HD11 H 1 .31 . . 1 . . . . . . . . 40 1 117 . 1 1 107 107 ILE HD12 H 1 .31 . . 1 . . . . . . . . 40 1 118 . 1 1 107 107 ILE HD13 H 1 .31 . . 1 . . . . . . . . 40 1 119 . 1 1 119 119 HIS HD2 H 1 6.92 . . 1 . . . . . . . . 40 1 120 . 1 1 119 119 HIS HE1 H 1 8.61 . . 1 . . . . . . . . 40 1 121 . 1 1 123 123 PHE HD1 H 1 7.1 . . 1 . . . . . . . . 40 1 122 . 1 1 123 123 PHE HD2 H 1 7.1 . . 1 . . . . . . . . 40 1 123 . 1 1 123 123 PHE HE1 H 1 7.32 . . 1 . . . . . . . . 40 1 124 . 1 1 123 123 PHE HE2 H 1 7.32 . . 1 . . . . . . . . 40 1 125 . 1 1 123 123 PHE HZ H 1 7.19 . . 1 . . . . . . . . 40 1 126 . 1 1 131 131 MET HE1 H 1 2.25 . . 1 . . . . . . . . 40 1 127 . 1 1 131 131 MET HE2 H 1 2.25 . . 1 . . . . . . . . 40 1 128 . 1 1 131 131 MET HE3 H 1 2.25 . . 1 . . . . . . . . 40 1 129 . 1 1 138 138 PHE HD1 H 1 7.08 . . 1 . . . . . . . . 40 1 130 . 1 1 138 138 PHE HD2 H 1 7.08 . . 1 . . . . . . . . 40 1 131 . 1 1 138 138 PHE HE1 H 1 7.15 . . 1 . . . . . . . . 40 1 132 . 1 1 138 138 PHE HE2 H 1 7.15 . . 1 . . . . . . . . 40 1 133 . 1 1 138 138 PHE HZ H 1 7 . . 1 . . . . . . . . 40 1 134 . 1 1 142 142 ILE H H 1 8.29 . . 1 . . . . . . . . 40 1 135 . 1 1 142 142 ILE HA H 1 3.34 . . 1 . . . . . . . . 40 1 136 . 1 1 142 142 ILE HB H 1 1.28 . . 1 . . . . . . . . 40 1 137 . 1 1 142 142 ILE HG12 H 1 .55 . . 2 . . . . . . . . 40 1 138 . 1 1 142 142 ILE HG13 H 1 .77 . . 2 . . . . . . . . 40 1 139 . 1 1 142 142 ILE HG21 H 1 -.03 . . 1 . . . . . . . . 40 1 140 . 1 1 142 142 ILE HG22 H 1 -.03 . . 1 . . . . . . . . 40 1 141 . 1 1 142 142 ILE HG23 H 1 -.03 . . 1 . . . . . . . . 40 1 142 . 1 1 142 142 ILE HD11 H 1 -.1 . . 1 . . . . . . . . 40 1 143 . 1 1 142 142 ILE HD12 H 1 -.1 . . 1 . . . . . . . . 40 1 144 . 1 1 142 142 ILE HD13 H 1 -.1 . . 1 . . . . . . . . 40 1 stop_ save_