################################### # 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 182 _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 . 182 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 6.99 . . 1 . . . . . . . . 182 1 2 . 1 1 3 3 PHE HD2 H 1 6.99 . . 1 . . . . . . . . 182 1 3 . 1 1 3 3 PHE HE1 H 1 7.26 . . 1 . . . . . . . . 182 1 4 . 1 1 3 3 PHE HE2 H 1 7.26 . . 1 . . . . . . . . 182 1 5 . 1 1 3 3 PHE HZ H 1 6.91 . . 1 . . . . . . . . 182 1 6 . 1 1 11 11 VAL HA H 1 3.2 . . 1 . . . . . . . . 182 1 7 . 1 1 11 11 VAL HB H 1 1.87 . . 1 . . . . . . . . 182 1 8 . 1 1 11 11 VAL HG11 H 1 -.21 . . 1 . . . . . . . . 182 1 9 . 1 1 11 11 VAL HG12 H 1 -.21 . . 1 . . . . . . . . 182 1 10 . 1 1 11 11 VAL HG13 H 1 -.21 . . 1 . . . . . . . . 182 1 11 . 1 1 11 11 VAL HG21 H 1 .14 . . 1 . . . . . . . . 182 1 12 . 1 1 11 11 VAL HG22 H 1 .14 . . 1 . . . . . . . . 182 1 13 . 1 1 11 11 VAL HG23 H 1 .14 . . 1 . . . . . . . . 182 1 14 . 1 1 15 15 PHE HD1 H 1 7.51 . . 1 . . . . . . . . 182 1 15 . 1 1 15 15 PHE HD2 H 1 7.51 . . 1 . . . . . . . . 182 1 16 . 1 1 15 15 PHE HE1 H 1 7.6 . . 1 . . . . . . . . 182 1 17 . 1 1 15 15 PHE HE2 H 1 7.6 . . 1 . . . . . . . . 182 1 18 . 1 1 15 15 PHE HZ H 1 7.49 . . 1 . . . . . . . . 182 1 19 . 1 1 18 18 PHE HD1 H 1 6.45 . . 1 . . . . . . . . 182 1 20 . 1 1 18 18 PHE HD2 H 1 6.45 . . 1 . . . . . . . . 182 1 21 . 1 1 18 18 PHE HE1 H 1 6.35 . . 1 . . . . . . . . 182 1 22 . 1 1 18 18 PHE HE2 H 1 6.35 . . 1 . . . . . . . . 182 1 23 . 1 1 18 18 PHE HZ H 1 6.07 . . 1 . . . . . . . . 182 1 24 . 1 1 22 22 ILE HA H 1 2.98 . . 1 . . . . . . . . 182 1 25 . 1 1 22 22 ILE HB H 1 1.72 . . 1 . . . . . . . . 182 1 26 . 1 1 22 22 ILE HG12 H 1 1.38 . . 2 . . . . . . . . 182 1 27 . 1 1 22 22 ILE HG13 H 1 .04 . . 2 . . . . . . . . 182 1 28 . 1 1 22 22 ILE HG21 H 1 .65 . . 1 . . . . . . . . 182 1 29 . 1 1 22 22 ILE HG22 H 1 .65 . . 1 . . . . . . . . 182 1 30 . 1 1 22 22 ILE HG23 H 1 .65 . . 1 . . . . . . . . 182 1 31 . 1 1 22 22 ILE HD11 H 1 .64 . . 1 . . . . . . . . 182 1 32 . 1 1 22 22 ILE HD12 H 1 .64 . . 1 . . . . . . . . 182 1 33 . 1 1 22 22 ILE HD13 H 1 .64 . . 1 . . . . . . . . 182 1 34 . 1 1 29 29 PHE HD1 H 1 5.97 . . 1 . . . . . . . . 182 1 35 . 1 1 29 29 PHE HD2 H 1 5.97 . . 1 . . . . . . . . 182 1 36 . 1 1 29 29 PHE HE1 H 1 6.25 . . 1 . . . . . . . . 182 1 37 . 1 1 29 29 PHE HE2 H 1 6.25 . . 1 . . . . . . . . 182 1 38 . 1 1 29 29 PHE HZ H 1 5.92 . . 1 . . . . . . . . 182 1 39 . 1 1 30 30 TYR HD1 H 1 6.4 . . 1 . . . . . . . . 182 1 40 . 1 1 30 30 TYR HD2 H 1 6.4 . . 1 . . . . . . . . 182 1 41 . 1 1 30 30 TYR HE1 H 1 6.03 . . 1 . . . . . . . . 182 1 42 . 1 1 30 30 TYR HE2 H 1 6.03 . . 1 . . . . . . . . 182 1 43 . 1 1 33 33 ILE HA H 1 3.13 . . 1 . . . . . . . . 182 1 44 . 1 1 33 33 ILE HB H 1 1.34 . . 1 . . . . . . . . 182 1 45 . 1 1 33 33 ILE HG12 H 1 .09 . . 2 . . . . . . . . 182 1 46 . 1 1 33 33 ILE HG13 H 1 .96 . . 2 . . . . . . . . 182 1 47 . 1 1 33 33 ILE HG21 H 1 .41 . . 1 . . . . . . . . 182 1 48 . 1 1 33 33 ILE HG22 H 1 .41 . . 1 . . . . . . . . 182 1 49 . 1 1 33 33 ILE HG23 H 1 .41 . . 1 . . . . . . . . 182 1 50 . 1 1 33 33 ILE HD11 H 1 -.76 . . 1 . . . . . . . . 182 1 51 . 1 1 33 33 ILE HD12 H 1 -.76 . . 1 . . . . . . . . 182 1 52 . 1 1 33 33 ILE HD13 H 1 -.76 . . 1 . . . . . . . . 182 1 53 . 1 1 44 44 PHE HD1 H 1 6.68 . . 1 . . . . . . . . 182 1 54 . 1 1 44 44 PHE HD2 H 1 6.68 . . 1 . . . . . . . . 182 1 55 . 1 1 44 44 PHE HE1 H 1 5.4 . . 1 . . . . . . . . 182 1 56 . 1 1 44 44 PHE HE2 H 1 5.4 . . 1 . . . . . . . . 182 1 57 . 1 1 44 44 PHE HZ H 1 5.16 . . 1 . . . . . . . . 182 1 58 . 1 1 46 46 PHE HD1 H 1 6.78 . . 1 . . . . . . . . 182 1 59 . 1 1 46 46 PHE HD2 H 1 6.78 . . 1 . . . . . . . . 182 1 60 . 1 1 46 46 PHE HE1 H 1 6.26 . . 1 . . . . . . . . 182 1 61 . 1 1 46 46 PHE HE2 H 1 6.26 . . 1 . . . . . . . . 182 1 62 . 1 1 46 46 PHE HZ H 1 6.01 . . 1 . . . . . . . . 182 1 63 . 1 1 47 47 LEU HB2 H 1 1.52 . . 1 . . . . . . . . 182 1 64 . 1 1 47 47 LEU HG H 1 .78 . . 1 . . . . . . . . 182 1 65 . 1 1 47 47 LEU HD11 H 1 .3 . . 1 . . . . . . . . 182 1 66 . 1 1 47 47 LEU HD12 H 1 .3 . . 1 . . . . . . . . 182 1 67 . 1 1 47 47 LEU HD13 H 1 .3 . . 1 . . . . . . . . 182 1 68 . 1 1 47 47 LEU HD21 H 1 .4 . . 1 . . . . . . . . 182 1 69 . 1 1 47 47 LEU HD22 H 1 .4 . . 1 . . . . . . . . 182 1 70 . 1 1 47 47 LEU HD23 H 1 .4 . . 1 . . . . . . . . 182 1 71 . 1 1 58 58 LEU HG H 1 1.09 . . 1 . . . . . . . . 182 1 72 . 1 1 58 58 LEU HD11 H 1 .67 . . 1 . . . . . . . . 182 1 73 . 1 1 58 58 LEU HD12 H 1 .67 . . 1 . . . . . . . . 182 1 74 . 1 1 58 58 LEU HD13 H 1 .67 . . 1 . . . . . . . . 182 1 75 . 1 1 58 58 LEU HD21 H 1 .75 . . 1 . . . . . . . . 182 1 76 . 1 1 58 58 LEU HD22 H 1 .75 . . 1 . . . . . . . . 182 1 77 . 1 1 58 58 LEU HD23 H 1 .75 . . 1 . . . . . . . . 182 1 78 . 1 1 61 61 HIS HD2 H 1 7.15 . . 1 . . . . . . . . 182 1 79 . 1 1 61 61 HIS HE1 H 1 5.25 . . 1 . . . . . . . . 182 1 80 . 1 1 65 65 LEU H H 1 8.41 . . 1 . . . . . . . . 182 1 81 . 1 1 65 65 LEU HA H 1 3.54 . . 1 . . . . . . . . 182 1 82 . 1 1 65 65 LEU HB2 H 1 .93 . . 1 . . . . . . . . 182 1 83 . 1 1 65 65 LEU HB3 H 1 .93 . . 1 . . . . . . . . 182 1 84 . 1 1 65 65 LEU HD11 H 1 -1.74 . . 1 . . . . . . . . 182 1 85 . 1 1 65 65 LEU HD12 H 1 -1.74 . . 1 . . . . . . . . 182 1 86 . 1 1 65 65 LEU HD13 H 1 -1.74 . . 1 . . . . . . . . 182 1 87 . 1 1 66 66 PHE HD1 H 1 6.56 . . 1 . . . . . . . . 182 1 88 . 1 1 66 66 PHE HD2 H 1 6.56 . . 1 . . . . . . . . 182 1 89 . 1 1 66 66 PHE HE1 H 1 5.47 . . 1 . . . . . . . . 182 1 90 . 1 1 66 66 PHE HE2 H 1 5.47 . . 1 . . . . . . . . 182 1 91 . 1 1 66 66 PHE HZ H 1 6.22 . . 1 . . . . . . . . 182 1 92 . 1 1 68 68 LEU HG H 1 2.24 . . 1 . . . . . . . . 182 1 93 . 1 1 68 68 LEU HD11 H 1 1.35 . . 1 . . . . . . . . 182 1 94 . 1 1 68 68 LEU HD12 H 1 1.35 . . 1 . . . . . . . . 182 1 95 . 1 1 68 68 LEU HD13 H 1 1.35 . . 1 . . . . . . . . 182 1 96 . 1 1 68 68 LEU HD21 H 1 1.63 . . 1 . . . . . . . . 182 1 97 . 1 1 68 68 LEU HD22 H 1 1.63 . . 1 . . . . . . . . 182 1 98 . 1 1 68 68 LEU HD23 H 1 1.63 . . 1 . . . . . . . . 182 1 99 . 1 1 88 88 LEU HG H 1 .89 . . 1 . . . . . . . . 182 1 100 . 1 1 88 88 LEU HD11 H 1 .63 . . 1 . . . . . . . . 182 1 101 . 1 1 88 88 LEU HD12 H 1 .63 . . 1 . . . . . . . . 182 1 102 . 1 1 88 88 LEU HD13 H 1 .63 . . 1 . . . . . . . . 182 1 103 . 1 1 88 88 LEU HD21 H 1 .81 . . 1 . . . . . . . . 182 1 104 . 1 1 88 88 LEU HD22 H 1 .81 . . 1 . . . . . . . . 182 1 105 . 1 1 88 88 LEU HD23 H 1 .81 . . 1 . . . . . . . . 182 1 106 . 1 1 91 91 VAL HA H 1 3.27 . . 1 . . . . . . . . 182 1 107 . 1 1 91 91 VAL HB H 1 1.05 . . 1 . . . . . . . . 182 1 108 . 1 1 91 91 VAL HG11 H 1 -.57 . . 1 . . . . . . . . 182 1 109 . 1 1 91 91 VAL HG12 H 1 -.57 . . 1 . . . . . . . . 182 1 110 . 1 1 91 91 VAL HG13 H 1 -.57 . . 1 . . . . . . . . 182 1 111 . 1 1 91 91 VAL HG21 H 1 .72 . . 1 . . . . . . . . 182 1 112 . 1 1 91 91 VAL HG22 H 1 .72 . . 1 . . . . . . . . 182 1 113 . 1 1 91 91 VAL HG23 H 1 .72 . . 1 . . . . . . . . 182 1 114 . 1 1 92 92 HIS HD2 H 1 .6 . . 1 . . . . . . . . 182 1 115 . 1 1 92 92 HIS HE1 H 1 1.32 . . 1 . . . . . . . . 182 1 116 . 1 1 97 97 VAL HA H 1 4.34 . . 1 . . . . . . . . 182 1 117 . 1 1 97 97 VAL HB H 1 1.55 . . 1 . . . . . . . . 182 1 118 . 1 1 97 97 VAL HG11 H 1 .34 . . 1 . . . . . . . . 182 1 119 . 1 1 97 97 VAL HG12 H 1 .34 . . 1 . . . . . . . . 182 1 120 . 1 1 97 97 VAL HG13 H 1 .34 . . 1 . . . . . . . . 182 1 121 . 1 1 97 97 VAL HG21 H 1 .51 . . 1 . . . . . . . . 182 1 122 . 1 1 97 97 VAL HG22 H 1 .51 . . 1 . . . . . . . . 182 1 123 . 1 1 97 97 VAL HG23 H 1 .51 . . 1 . . . . . . . . 182 1 124 . 1 1 102 102 PHE HD1 H 1 8.05 . . 1 . . . . . . . . 182 1 125 . 1 1 102 102 PHE HD2 H 1 8.05 . . 1 . . . . . . . . 182 1 126 . 1 1 102 102 PHE HE1 H 1 7.14 . . 1 . . . . . . . . 182 1 127 . 1 1 102 102 PHE HE2 H 1 7.14 . . 1 . . . . . . . . 182 1 128 . 1 1 102 102 PHE HZ H 1 6.28 . . 1 . . . . . . . . 182 1 129 . 1 1 105 105 VAL HA H 1 3.16 . . 1 . . . . . . . . 182 1 130 . 1 1 105 105 VAL HB H 1 2.62 . . 1 . . . . . . . . 182 1 131 . 1 1 105 105 VAL HG11 H 1 .43 . . 1 . . . . . . . . 182 1 132 . 1 1 105 105 VAL HG12 H 1 .43 . . 1 . . . . . . . . 182 1 133 . 1 1 105 105 VAL HG13 H 1 .43 . . 1 . . . . . . . . 182 1 134 . 1 1 105 105 VAL HG21 H 1 .54 . . 1 . . . . . . . . 182 1 135 . 1 1 105 105 VAL HG22 H 1 .54 . . 1 . . . . . . . . 182 1 136 . 1 1 105 105 VAL HG23 H 1 .54 . . 1 . . . . . . . . 182 1 137 . 1 1 109 109 LEU HB2 H 1 1.82 . . 1 . . . . . . . . 182 1 138 . 1 1 109 109 LEU HG H 1 .87 . . 1 . . . . . . . . 182 1 139 . 1 1 109 109 LEU HD11 H 1 -.04 . . 1 . . . . . . . . 182 1 140 . 1 1 109 109 LEU HD12 H 1 -.04 . . 1 . . . . . . . . 182 1 141 . 1 1 109 109 LEU HD13 H 1 -.04 . . 1 . . . . . . . . 182 1 142 . 1 1 109 109 LEU HD21 H 1 .57 . . 1 . . . . . . . . 182 1 143 . 1 1 109 109 LEU HD22 H 1 .57 . . 1 . . . . . . . . 182 1 144 . 1 1 109 109 LEU HD23 H 1 .57 . . 1 . . . . . . . . 182 1 145 . 1 1 113 113 ILE HA H 1 3.42 . . 1 . . . . . . . . 182 1 146 . 1 1 113 113 ILE HB H 1 1.85 . . 1 . . . . . . . . 182 1 147 . 1 1 113 113 ILE HG12 H 1 1.15 . . 2 . . . . . . . . 182 1 148 . 1 1 113 113 ILE HG13 H 1 .43 . . 2 . . . . . . . . 182 1 149 . 1 1 113 113 ILE HG21 H 1 .86 . . 1 . . . . . . . . 182 1 150 . 1 1 113 113 ILE HG22 H 1 .86 . . 1 . . . . . . . . 182 1 151 . 1 1 113 113 ILE HG23 H 1 .86 . . 1 . . . . . . . . 182 1 152 . 1 1 113 113 ILE HD11 H 1 -.12 . . 1 . . . . . . . . 182 1 153 . 1 1 113 113 ILE HD12 H 1 -.12 . . 1 . . . . . . . . 182 1 154 . 1 1 113 113 ILE HD13 H 1 -.12 . . 1 . . . . . . . . 182 1 155 . 1 1 121 121 TRP HD1 H 1 7.13 . . 1 . . . . . . . . 182 1 156 . 1 1 121 121 TRP HE1 H 1 10.29 . . 1 . . . . . . . . 182 1 157 . 1 1 121 121 TRP HE3 H 1 7.33 . . 1 . . . . . . . . 182 1 158 . 1 1 121 121 TRP HZ2 H 1 7.54 . . 1 . . . . . . . . 182 1 159 . 1 1 121 121 TRP HZ3 H 1 6.81 . . 1 . . . . . . . . 182 1 160 . 1 1 121 121 TRP HH2 H 1 7.16 . . 1 . . . . . . . . 182 1 161 . 1 1 129 129 TRP HD1 H 1 7.38 . . 1 . . . . . . . . 182 1 162 . 1 1 129 129 TRP HE1 H 1 10.62 . . 1 . . . . . . . . 182 1 163 . 1 1 129 129 TRP HE3 H 1 7.54 . . 1 . . . . . . . . 182 1 164 . 1 1 129 129 TRP HZ2 H 1 7.78 . . 1 . . . . . . . . 182 1 165 . 1 1 129 129 TRP HZ3 H 1 6.83 . . 1 . . . . . . . . 182 1 166 . 1 1 129 129 TRP HH2 H 1 6.98 . . 1 . . . . . . . . 182 1 167 . 1 1 140 140 ILE HA H 1 2.94 . . 1 . . . . . . . . 182 1 168 . 1 1 140 140 ILE HB H 1 1.38 . . 1 . . . . . . . . 182 1 169 . 1 1 140 140 ILE HG12 H 1 .04 . . 2 . . . . . . . . 182 1 170 . 1 1 140 140 ILE HG13 H 1 1.4 . . 2 . . . . . . . . 182 1 171 . 1 1 140 140 ILE HG21 H 1 -.36 . . 1 . . . . . . . . 182 1 172 . 1 1 140 140 ILE HG22 H 1 -.36 . . 1 . . . . . . . . 182 1 173 . 1 1 140 140 ILE HG23 H 1 -.36 . . 1 . . . . . . . . 182 1 174 . 1 1 140 140 ILE HD11 H 1 -.29 . . 1 . . . . . . . . 182 1 175 . 1 1 140 140 ILE HD12 H 1 -.29 . . 1 . . . . . . . . 182 1 176 . 1 1 140 140 ILE HD13 H 1 -.29 . . 1 . . . . . . . . 182 1 stop_ save_