################################### # 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 76 _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 . 76 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 HD1 H 1 7.035 . . 1 . . . . . . . . 76 1 2 . 1 1 3 3 PHE HD2 H 1 7.035 . . 1 . . . . . . . . 76 1 3 . 1 1 3 3 PHE HE1 H 1 7.244 . . 1 . . . . . . . . 76 1 4 . 1 1 3 3 PHE HE2 H 1 7.244 . . 1 . . . . . . . . 76 1 5 . 1 1 3 3 PHE HZ H 1 7.461 . . 1 . . . . . . . . 76 1 6 . 1 1 8 8 LEU HB2 H 1 1.23 . . 1 . . . . . . . . 76 1 7 . 1 1 8 8 LEU HB3 H 1 1.23 . . 1 . . . . . . . . 76 1 8 . 1 1 8 8 LEU HD11 H 1 .249 . . 2 . . . . . . . . 76 1 9 . 1 1 8 8 LEU HD12 H 1 .249 . . 2 . . . . . . . . 76 1 10 . 1 1 8 8 LEU HD13 H 1 .249 . . 2 . . . . . . . . 76 1 11 . 1 1 8 8 LEU HD21 H 1 .369 . . 2 . . . . . . . . 76 1 12 . 1 1 8 8 LEU HD22 H 1 .369 . . 2 . . . . . . . . 76 1 13 . 1 1 8 8 LEU HD23 H 1 .369 . . 2 . . . . . . . . 76 1 14 . 1 1 11 11 THR HA H 1 3.89 . . 1 . . . . . . . . 76 1 15 . 1 1 11 11 THR HB H 1 4.27 . . 1 . . . . . . . . 76 1 16 . 1 1 11 11 THR HG21 H 1 1.179 . . 1 . . . . . . . . 76 1 17 . 1 1 11 11 THR HG22 H 1 1.179 . . 1 . . . . . . . . 76 1 18 . 1 1 11 11 THR HG23 H 1 1.179 . . 1 . . . . . . . . 76 1 19 . 1 1 12 12 LEU HB2 H 1 1.69 . . 1 . . . . . . . . 76 1 20 . 1 1 12 12 LEU HB3 H 1 1.69 . . 1 . . . . . . . . 76 1 21 . 1 1 12 12 LEU HD11 H 1 .512 . . 2 . . . . . . . . 76 1 22 . 1 1 12 12 LEU HD12 H 1 .512 . . 2 . . . . . . . . 76 1 23 . 1 1 12 12 LEU HD13 H 1 .512 . . 2 . . . . . . . . 76 1 24 . 1 1 12 12 LEU HD21 H 1 .619 . . 2 . . . . . . . . 76 1 25 . 1 1 12 12 LEU HD22 H 1 .619 . . 2 . . . . . . . . 76 1 26 . 1 1 12 12 LEU HD23 H 1 .619 . . 2 . . . . . . . . 76 1 27 . 1 1 17 17 MET HE1 H 1 .04 . . 1 . . . . . . . . 76 1 28 . 1 1 17 17 MET HE2 H 1 .04 . . 1 . . . . . . . . 76 1 29 . 1 1 17 17 MET HE3 H 1 .04 . . 1 . . . . . . . . 76 1 30 . 1 1 20 20 TYR HD1 H 1 7.174 . . 1 . . . . . . . . 76 1 31 . 1 1 20 20 TYR HD2 H 1 7.174 . . 1 . . . . . . . . 76 1 32 . 1 1 20 20 TYR HE1 H 1 6.994 . . 1 . . . . . . . . 76 1 33 . 1 1 20 20 TYR HE2 H 1 6.994 . . 1 . . . . . . . . 76 1 34 . 1 1 23 23 ILE HA H 1 3.88 . . 1 . . . . . . . . 76 1 35 . 1 1 23 23 ILE HB H 1 2.05 . . 1 . . . . . . . . 76 1 36 . 1 1 23 23 ILE HG21 H 1 -.236 . . 1 . . . . . . . . 76 1 37 . 1 1 23 23 ILE HG22 H 1 -.236 . . 1 . . . . . . . . 76 1 38 . 1 1 23 23 ILE HG23 H 1 -.236 . . 1 . . . . . . . . 76 1 39 . 1 1 23 23 ILE HD11 H 1 .58 . . 1 . . . . . . . . 76 1 40 . 1 1 23 23 ILE HD12 H 1 .58 . . 1 . . . . . . . . 76 1 41 . 1 1 23 23 ILE HD13 H 1 .58 . . 1 . . . . . . . . 76 1 42 . 1 1 28 28 TRP HD1 H 1 6.883 . . 1 . . . . . . . . 76 1 43 . 1 1 28 28 TRP HE1 H 1 9.16 . . 1 . . . . . . . . 76 1 44 . 1 1 28 28 TRP HE3 H 1 6.911 . . 1 . . . . . . . . 76 1 45 . 1 1 28 28 TRP HZ2 H 1 7.208 . . 1 . . . . . . . . 76 1 46 . 1 1 28 28 TRP HZ3 H 1 6.056 . . 1 . . . . . . . . 76 1 47 . 1 1 28 28 TRP HH2 H 1 6.825 . . 1 . . . . . . . . 76 1 48 . 1 1 29 29 MET HE1 H 1 2.09 . . 1 . . . . . . . . 76 1 49 . 1 1 29 29 MET HE2 H 1 2.09 . . 1 . . . . . . . . 76 1 50 . 1 1 29 29 MET HE3 H 1 2.09 . . 1 . . . . . . . . 76 1 51 . 1 1 31 31 LEU HB2 H 1 1.13 . . 1 . . . . . . . . 76 1 52 . 1 1 31 31 LEU HB3 H 1 1.13 . . 1 . . . . . . . . 76 1 53 . 1 1 31 31 LEU HD11 H 1 .041 . . 2 . . . . . . . . 76 1 54 . 1 1 31 31 LEU HD12 H 1 .041 . . 2 . . . . . . . . 76 1 55 . 1 1 31 31 LEU HD13 H 1 .041 . . 2 . . . . . . . . 76 1 56 . 1 1 31 31 LEU HD21 H 1 .434 . . 2 . . . . . . . . 76 1 57 . 1 1 31 31 LEU HD22 H 1 .434 . . 2 . . . . . . . . 76 1 58 . 1 1 31 31 LEU HD23 H 1 .434 . . 2 . . . . . . . . 76 1 59 . 1 1 32 32 ALA HA H 1 4.11 . . 1 . . . . . . . . 76 1 60 . 1 1 32 32 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 76 1 61 . 1 1 32 32 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 76 1 62 . 1 1 32 32 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 76 1 63 . 1 1 34 34 TRP HD1 H 1 7.784 . . 1 . . . . . . . . 76 1 64 . 1 1 34 34 TRP HE1 H 1 9.72 . . 1 . . . . . . . . 76 1 65 . 1 1 34 34 TRP HE3 H 1 7.719 . . 1 . . . . . . . . 76 1 66 . 1 1 34 34 TRP HZ2 H 1 7.583 . . 1 . . . . . . . . 76 1 67 . 1 1 34 34 TRP HZ3 H 1 7.168 . . 1 . . . . . . . . 76 1 68 . 1 1 34 34 TRP HH2 H 1 7.256 . . 1 . . . . . . . . 76 1 69 . 1 1 38 38 TYR HD1 H 1 6.769 . . 1 . . . . . . . . 76 1 70 . 1 1 38 38 TYR HD2 H 1 6.769 . . 1 . . . . . . . . 76 1 71 . 1 1 38 38 TYR HE1 H 1 6.726 . . 1 . . . . . . . . 76 1 72 . 1 1 38 38 TYR HE2 H 1 6.726 . . 1 . . . . . . . . 76 1 73 . 1 1 40 40 THR HB H 1 4.47 . . 1 . . . . . . . . 76 1 74 . 1 1 40 40 THR HG21 H 1 1.55 . . 1 . . . . . . . . 76 1 75 . 1 1 40 40 THR HG22 H 1 1.55 . . 1 . . . . . . . . 76 1 76 . 1 1 40 40 THR HG23 H 1 1.55 . . 1 . . . . . . . . 76 1 77 . 1 1 43 43 THR HA H 1 5.28 . . 1 . . . . . . . . 76 1 78 . 1 1 43 43 THR HB H 1 3.8 . . 1 . . . . . . . . 76 1 79 . 1 1 43 43 THR HG21 H 1 1.124 . . 1 . . . . . . . . 76 1 80 . 1 1 43 43 THR HG22 H 1 1.124 . . 1 . . . . . . . . 76 1 81 . 1 1 43 43 THR HG23 H 1 1.124 . . 1 . . . . . . . . 76 1 82 . 1 1 45 45 TYR HD1 H 1 7.162 . . 1 . . . . . . . . 76 1 83 . 1 1 45 45 TYR HD2 H 1 7.162 . . 1 . . . . . . . . 76 1 84 . 1 1 45 45 TYR HE1 H 1 6.587 . . 1 . . . . . . . . 76 1 85 . 1 1 45 45 TYR HE2 H 1 6.587 . . 1 . . . . . . . . 76 1 86 . 1 1 47 47 ALA HA H 1 3.7 . . 1 . . . . . . . . 76 1 87 . 1 1 47 47 ALA HB1 H 1 1.456 . . 1 . . . . . . . . 76 1 88 . 1 1 47 47 ALA HB2 H 1 1.456 . . 1 . . . . . . . . 76 1 89 . 1 1 47 47 ALA HB3 H 1 1.456 . . 1 . . . . . . . . 76 1 90 . 1 1 52 52 THR HA H 1 5.09 . . 1 . . . . . . . . 76 1 91 . 1 1 52 52 THR HB H 1 3.87 . . 1 . . . . . . . . 76 1 92 . 1 1 52 52 THR HG21 H 1 .411 . . 1 . . . . . . . . 76 1 93 . 1 1 52 52 THR HG22 H 1 .411 . . 1 . . . . . . . . 76 1 94 . 1 1 52 52 THR HG23 H 1 .411 . . 1 . . . . . . . . 76 1 95 . 1 1 54 54 TYR HD1 H 1 7.162 . . 1 . . . . . . . . 76 1 96 . 1 1 54 54 TYR HD2 H 1 7.162 . . 1 . . . . . . . . 76 1 97 . 1 1 54 54 TYR HE1 H 1 6.87 . . 1 . . . . . . . . 76 1 98 . 1 1 54 54 TYR HE2 H 1 6.87 . . 1 . . . . . . . . 76 1 99 . 1 1 56 56 ILE HB H 1 1.26 . . 1 . . . . . . . . 76 1 100 . 1 1 56 56 ILE HG12 H 1 .58 . . 2 . . . . . . . . 76 1 101 . 1 1 56 56 ILE HG13 H 1 1.2 . . 2 . . . . . . . . 76 1 102 . 1 1 56 56 ILE HG21 H 1 .06 . . 1 . . . . . . . . 76 1 103 . 1 1 56 56 ILE HG22 H 1 .06 . . 1 . . . . . . . . 76 1 104 . 1 1 56 56 ILE HG23 H 1 .06 . . 1 . . . . . . . . 76 1 105 . 1 1 56 56 ILE HD11 H 1 .418 . . 1 . . . . . . . . 76 1 106 . 1 1 56 56 ILE HD12 H 1 .418 . . 1 . . . . . . . . 76 1 107 . 1 1 56 56 ILE HD13 H 1 .418 . . 1 . . . . . . . . 76 1 108 . 1 1 57 57 PHE HD1 H 1 6.877 . . 1 . . . . . . . . 76 1 109 . 1 1 57 57 PHE HD2 H 1 6.877 . . 1 . . . . . . . . 76 1 110 . 1 1 57 57 PHE HE1 H 1 6.902 . . 1 . . . . . . . . 76 1 111 . 1 1 57 57 PHE HE2 H 1 6.902 . . 1 . . . . . . . . 76 1 112 . 1 1 57 57 PHE HZ H 1 6.653 . . 1 . . . . . . . . 76 1 113 . 1 1 59 59 ILE HA H 1 4.37 . . 1 . . . . . . . . 76 1 114 . 1 1 59 59 ILE HB H 1 1.97 . . 1 . . . . . . . . 76 1 115 . 1 1 59 59 ILE HG21 H 1 1.098 . . 1 . . . . . . . . 76 1 116 . 1 1 59 59 ILE HG22 H 1 1.098 . . 1 . . . . . . . . 76 1 117 . 1 1 59 59 ILE HG23 H 1 1.098 . . 1 . . . . . . . . 76 1 118 . 1 1 63 63 TYR HD1 H 1 6.527 . . 1 . . . . . . . . 76 1 119 . 1 1 63 63 TYR HD2 H 1 6.527 . . 1 . . . . . . . . 76 1 120 . 1 1 63 63 TYR HE1 H 1 6.69 . . 1 . . . . . . . . 76 1 121 . 1 1 63 63 TYR HE2 H 1 6.69 . . 1 . . . . . . . . 76 1 122 . 1 1 64 64 TRP HD1 H 1 7.677 . . 1 . . . . . . . . 76 1 123 . 1 1 64 64 TRP HE1 H 1 10.27 . . 1 . . . . . . . . 76 1 124 . 1 1 64 64 TRP HE3 H 1 7.617 . . 1 . . . . . . . . 76 1 125 . 1 1 64 64 TRP HZ2 H 1 7.303 . . 1 . . . . . . . . 76 1 126 . 1 1 64 64 TRP HZ3 H 1 6.716 . . 1 . . . . . . . . 76 1 127 . 1 1 64 64 TRP HH2 H 1 7.221 . . 1 . . . . . . . . 76 1 128 . 1 1 70 70 THR HA H 1 4.83 . . 1 . . . . . . . . 76 1 129 . 1 1 70 70 THR HB H 1 4.19 . . 1 . . . . . . . . 76 1 130 . 1 1 70 70 THR HG21 H 1 1.074 . . 1 . . . . . . . . 76 1 131 . 1 1 70 70 THR HG22 H 1 1.074 . . 1 . . . . . . . . 76 1 132 . 1 1 70 70 THR HG23 H 1 1.074 . . 1 . . . . . . . . 76 1 133 . 1 1 74 74 VAL HA H 1 3.88 . . 1 . . . . . . . . 76 1 134 . 1 1 74 74 VAL HB H 1 2 . . 1 . . . . . . . . 76 1 135 . 1 1 76 76 ALA HA H 1 4.08 . . 1 . . . . . . . . 76 1 136 . 1 1 76 76 ALA HB1 H 1 1.468 . . 1 . . . . . . . . 76 1 137 . 1 1 76 76 ALA HB2 H 1 1.468 . . 1 . . . . . . . . 76 1 138 . 1 1 76 76 ALA HB3 H 1 1.468 . . 1 . . . . . . . . 76 1 139 . 1 1 78 78 HIS HD2 H 1 7.273 . . 1 . . . . . . . . 76 1 140 . 1 1 78 78 HIS HE1 H 1 8.56 . . 1 . . . . . . . . 76 1 141 . 1 1 89 89 ILE HB H 1 2.14 . . 1 . . . . . . . . 76 1 142 . 1 1 89 89 ILE HG12 H 1 1.29 . . 2 . . . . . . . . 76 1 143 . 1 1 89 89 ILE HG13 H 1 .99 . . 2 . . . . . . . . 76 1 144 . 1 1 89 89 ILE HG21 H 1 .994 . . 1 . . . . . . . . 76 1 145 . 1 1 89 89 ILE HG22 H 1 .994 . . 1 . . . . . . . . 76 1 146 . 1 1 89 89 ILE HG23 H 1 .994 . . 1 . . . . . . . . 76 1 147 . 1 1 89 89 ILE HD11 H 1 .294 . . 1 . . . . . . . . 76 1 148 . 1 1 89 89 ILE HD12 H 1 .294 . . 1 . . . . . . . . 76 1 149 . 1 1 89 89 ILE HD13 H 1 .294 . . 1 . . . . . . . . 76 1 150 . 1 1 93 93 VAL HA H 1 3.28 . . 1 . . . . . . . . 76 1 151 . 1 1 93 93 VAL HB H 1 2.21 . . 1 . . . . . . . . 76 1 152 . 1 1 96 96 ALA HA H 1 3.83 . . 1 . . . . . . . . 76 1 153 . 1 1 96 96 ALA HB1 H 1 .886 . . 1 . . . . . . . . 76 1 154 . 1 1 96 96 ALA HB2 H 1 .886 . . 1 . . . . . . . . 76 1 155 . 1 1 96 96 ALA HB3 H 1 .886 . . 1 . . . . . . . . 76 1 156 . 1 1 99 99 VAL HA H 1 2.491 . . 1 . . . . . . . . 76 1 157 . 1 1 99 99 VAL HB H 1 1.91 . . 1 . . . . . . . . 76 1 158 . 1 1 100 100 VAL HA H 1 3.655 . . 1 . . . . . . . . 76 1 159 . 1 1 100 100 VAL HB H 1 2.22 . . 1 . . . . . . . . 76 1 160 . 1 1 106 106 ILE HB H 1 .95 . . 1 . . . . . . . . 76 1 161 . 1 1 106 106 ILE HG12 H 1 .21 . . 2 . . . . . . . . 76 1 162 . 1 1 106 106 ILE HG13 H 1 .86 . . 2 . . . . . . . . 76 1 163 . 1 1 106 106 ILE HG21 H 1 -.542 . . 1 . . . . . . . . 76 1 164 . 1 1 106 106 ILE HG22 H 1 -.542 . . 1 . . . . . . . . 76 1 165 . 1 1 106 106 ILE HG23 H 1 -.542 . . 1 . . . . . . . . 76 1 166 . 1 1 106 106 ILE HD11 H 1 -.415 . . 1 . . . . . . . . 76 1 167 . 1 1 106 106 ILE HD12 H 1 -.415 . . 1 . . . . . . . . 76 1 168 . 1 1 106 106 ILE HD13 H 1 -.415 . . 1 . . . . . . . . 76 1 169 . 1 1 109 109 TRP HD1 H 1 7.348 . . 1 . . . . . . . . 76 1 170 . 1 1 109 109 TRP HE1 H 1 9.9 . . 1 . . . . . . . . 76 1 171 . 1 1 109 109 TRP HE3 H 1 7.84 . . 1 . . . . . . . . 76 1 172 . 1 1 109 109 TRP HZ2 H 1 6.994 . . 1 . . . . . . . . 76 1 173 . 1 1 109 109 TRP HZ3 H 1 6.61 . . 1 . . . . . . . . 76 1 174 . 1 1 109 109 TRP HH2 H 1 6.86 . . 1 . . . . . . . . 76 1 175 . 1 1 112 112 TRP HD1 H 1 6.933 . . 1 . . . . . . . . 76 1 176 . 1 1 112 112 TRP HE1 H 1 9.82 . . 1 . . . . . . . . 76 1 177 . 1 1 112 112 TRP HZ2 H 1 7.294 . . 1 . . . . . . . . 76 1 178 . 1 1 112 112 TRP HZ3 H 1 6.875 . . 1 . . . . . . . . 76 1 179 . 1 1 112 112 TRP HH2 H 1 7.141 . . 1 . . . . . . . . 76 1 180 . 1 1 124 124 TYR HD1 H 1 7.488 . . 1 . . . . . . . . 76 1 181 . 1 1 124 124 TYR HD2 H 1 7.488 . . 1 . . . . . . . . 76 1 182 . 1 1 124 124 TYR HE1 H 1 6.889 . . 1 . . . . . . . . 76 1 183 . 1 1 124 124 TYR HE2 H 1 6.889 . . 1 . . . . . . . . 76 1 stop_ save_