################################### # 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 1204 _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 . 1204 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 2 2 LEU HG H 1 1.13 . . 1 . . . . . . . . 1204 1 2 . 1 1 2 2 LEU HD11 H 1 .38 . . 1 . . . . . . . . 1204 1 3 . 1 1 2 2 LEU HD12 H 1 .38 . . 1 . . . . . . . . 1204 1 4 . 1 1 2 2 LEU HD13 H 1 .38 . . 1 . . . . . . . . 1204 1 5 . 1 1 2 2 LEU HD21 H 1 -.37 . . 1 . . . . . . . . 1204 1 6 . 1 1 2 2 LEU HD22 H 1 -.37 . . 1 . . . . . . . . 1204 1 7 . 1 1 2 2 LEU HD23 H 1 -.37 . . 1 . . . . . . . . 1204 1 8 . 1 1 7 7 TRP HD1 H 1 6.95 . . 1 . . . . . . . . 1204 1 9 . 1 1 7 7 TRP HE1 H 1 9.73 . . 1 . . . . . . . . 1204 1 10 . 1 1 7 7 TRP HE3 H 1 7.45 . . 1 . . . . . . . . 1204 1 11 . 1 1 7 7 TRP HZ2 H 1 7.16 . . 1 . . . . . . . . 1204 1 12 . 1 1 7 7 TRP HZ3 H 1 7.07 . . 1 . . . . . . . . 1204 1 13 . 1 1 7 7 TRP HH2 H 1 7.29 . . 1 . . . . . . . . 1204 1 14 . 1 1 14 14 TRP HD1 H 1 6.99 . . 1 . . . . . . . . 1204 1 15 . 1 1 14 14 TRP HE1 H 1 10.31 . . 1 . . . . . . . . 1204 1 16 . 1 1 14 14 TRP HE3 H 1 7.13 . . 1 . . . . . . . . 1204 1 17 . 1 1 14 14 TRP HZ2 H 1 7.49 . . 1 . . . . . . . . 1204 1 18 . 1 1 14 14 TRP HZ3 H 1 6.71 . . 1 . . . . . . . . 1204 1 19 . 1 1 14 14 TRP HH2 H 1 6.92 . . 1 . . . . . . . . 1204 1 20 . 1 1 17 17 VAL HA H 1 1.5 . . 1 . . . . . . . . 1204 1 21 . 1 1 17 17 VAL HB H 1 .83 . . 1 . . . . . . . . 1204 1 22 . 1 1 17 17 VAL HG11 H 1 -.47 . . 1 . . . . . . . . 1204 1 23 . 1 1 17 17 VAL HG12 H 1 -.47 . . 1 . . . . . . . . 1204 1 24 . 1 1 17 17 VAL HG13 H 1 -.47 . . 1 . . . . . . . . 1204 1 25 . 1 1 17 17 VAL HG21 H 1 -.13 . . 1 . . . . . . . . 1204 1 26 . 1 1 17 17 VAL HG22 H 1 -.13 . . 1 . . . . . . . . 1204 1 27 . 1 1 17 17 VAL HG23 H 1 -.13 . . 1 . . . . . . . . 1204 1 28 . 1 1 24 24 HIS HD2 H 1 6.28 . . 1 . . . . . . . . 1204 1 29 . 1 1 24 24 HIS HE1 H 1 7.85 . . 1 . . . . . . . . 1204 1 30 . 1 1 29 29 LEU HB2 H 1 .39 . . 1 . . . . . . . . 1204 1 31 . 1 1 29 29 LEU HB3 H 1 .39 . . 1 . . . . . . . . 1204 1 32 . 1 1 29 29 LEU HG H 1 1.01 . . 1 . . . . . . . . 1204 1 33 . 1 1 29 29 LEU HD11 H 1 -.15 . . 1 . . . . . . . . 1204 1 34 . 1 1 29 29 LEU HD12 H 1 -.15 . . 1 . . . . . . . . 1204 1 35 . 1 1 29 29 LEU HD13 H 1 -.15 . . 1 . . . . . . . . 1204 1 36 . 1 1 29 29 LEU HD21 H 1 -.41 . . 1 . . . . . . . . 1204 1 37 . 1 1 29 29 LEU HD22 H 1 -.41 . . 1 . . . . . . . . 1204 1 38 . 1 1 29 29 LEU HD23 H 1 -.41 . . 1 . . . . . . . . 1204 1 39 . 1 1 33 33 PHE HD1 H 1 7.14 . . 1 . . . . . . . . 1204 1 40 . 1 1 33 33 PHE HD2 H 1 7.14 . . 1 . . . . . . . . 1204 1 41 . 1 1 33 33 PHE HE1 H 1 6.67 . . 1 . . . . . . . . 1204 1 42 . 1 1 33 33 PHE HE2 H 1 6.67 . . 1 . . . . . . . . 1204 1 43 . 1 1 33 33 PHE HZ H 1 5.77 . . 1 . . . . . . . . 1204 1 44 . 1 1 36 36 HIS HD2 H 1 7.18 . . 1 . . . . . . . . 1204 1 45 . 1 1 36 36 HIS HE1 H 1 8.17 . . 1 . . . . . . . . 1204 1 46 . 1 1 40 40 LEU HG H 1 1.28 . . 1 . . . . . . . . 1204 1 47 . 1 1 40 40 LEU HD11 H 1 .34 . . 1 . . . . . . . . 1204 1 48 . 1 1 40 40 LEU HD12 H 1 .34 . . 1 . . . . . . . . 1204 1 49 . 1 1 40 40 LEU HD13 H 1 .34 . . 1 . . . . . . . . 1204 1 50 . 1 1 40 40 LEU HD21 H 1 .28 . . 1 . . . . . . . . 1204 1 51 . 1 1 40 40 LEU HD22 H 1 .28 . . 1 . . . . . . . . 1204 1 52 . 1 1 40 40 LEU HD23 H 1 .28 . . 1 . . . . . . . . 1204 1 53 . 1 1 43 43 PHE HD1 H 1 7.15 . . 1 . . . . . . . . 1204 1 54 . 1 1 43 43 PHE HD2 H 1 7.15 . . 1 . . . . . . . . 1204 1 55 . 1 1 43 43 PHE HE1 H 1 6.22 . . 1 . . . . . . . . 1204 1 56 . 1 1 43 43 PHE HE2 H 1 6.22 . . 1 . . . . . . . . 1204 1 57 . 1 1 43 43 PHE HZ H 1 5.16 . . 1 . . . . . . . . 1204 1 58 . 1 1 46 46 PHE HA H 1 5.12 . . 1 . . . . . . . . 1204 1 59 . 1 1 46 46 PHE HD1 H 1 6.68 . . 1 . . . . . . . . 1204 1 60 . 1 1 46 46 PHE HD2 H 1 6.68 . . 1 . . . . . . . . 1204 1 61 . 1 1 46 46 PHE HE1 H 1 6.49 . . 1 . . . . . . . . 1204 1 62 . 1 1 46 46 PHE HE2 H 1 6.49 . . 1 . . . . . . . . 1204 1 63 . 1 1 46 46 PHE HZ H 1 6.29 . . 1 . . . . . . . . 1204 1 64 . 1 1 48 48 HIS HD2 H 1 7.12 . . 1 . . . . . . . . 1204 1 65 . 1 1 48 48 HIS HE1 H 1 8.2 . . 1 . . . . . . . . 1204 1 66 . 1 1 55 55 MET HE1 H 1 1.78 . . 1 . . . . . . . . 1204 1 67 . 1 1 55 55 MET HE2 H 1 1.78 . . 1 . . . . . . . . 1204 1 68 . 1 1 55 55 MET HE3 H 1 1.78 . . 1 . . . . . . . . 1204 1 69 . 1 1 64 64 HIS HD2 H 1 4.95 . . 1 . . . . . . . . 1204 1 70 . 1 1 67 67 THR HA H 1 3.61 . . 1 . . . . . . . . 1204 1 71 . 1 1 67 67 THR HB H 1 3.35 . . 1 . . . . . . . . 1204 1 72 . 1 1 67 67 THR HG21 H 1 .82 . . 1 . . . . . . . . 1204 1 73 . 1 1 67 67 THR HG22 H 1 .82 . . 1 . . . . . . . . 1204 1 74 . 1 1 67 67 THR HG23 H 1 .82 . . 1 . . . . . . . . 1204 1 75 . 1 1 68 68 VAL HA H 1 2.19 . . 1 . . . . . . . . 1204 1 76 . 1 1 68 68 VAL HB H 1 .4 . . 1 . . . . . . . . 1204 1 77 . 1 1 68 68 VAL HG11 H 1 -.93 . . 1 . . . . . . . . 1204 1 78 . 1 1 68 68 VAL HG12 H 1 -.93 . . 1 . . . . . . . . 1204 1 79 . 1 1 68 68 VAL HG13 H 1 -.93 . . 1 . . . . . . . . 1204 1 80 . 1 1 68 68 VAL HG21 H 1 -3.67 . . 1 . . . . . . . . 1204 1 81 . 1 1 68 68 VAL HG22 H 1 -3.67 . . 1 . . . . . . . . 1204 1 82 . 1 1 68 68 VAL HG23 H 1 -3.67 . . 1 . . . . . . . . 1204 1 83 . 1 1 69 69 LEU HG H 1 1.69 . . 1 . . . . . . . . 1204 1 84 . 1 1 69 69 LEU HD11 H 1 .58 . . 1 . . . . . . . . 1204 1 85 . 1 1 69 69 LEU HD12 H 1 .58 . . 1 . . . . . . . . 1204 1 86 . 1 1 69 69 LEU HD13 H 1 .58 . . 1 . . . . . . . . 1204 1 87 . 1 1 69 69 LEU HD21 H 1 .72 . . 1 . . . . . . . . 1204 1 88 . 1 1 69 69 LEU HD22 H 1 .72 . . 1 . . . . . . . . 1204 1 89 . 1 1 69 69 LEU HD23 H 1 .72 . . 1 . . . . . . . . 1204 1 90 . 1 1 71 71 ALA HA H 1 4.68 . . 1 . . . . . . . . 1204 1 91 . 1 1 71 71 ALA HB1 H 1 2.54 . . 1 . . . . . . . . 1204 1 92 . 1 1 71 71 ALA HB2 H 1 2.54 . . 1 . . . . . . . . 1204 1 93 . 1 1 71 71 ALA HB3 H 1 2.54 . . 1 . . . . . . . . 1204 1 94 . 1 1 89 89 LEU HA H 1 3.6 . . 1 . . . . . . . . 1204 1 95 . 1 1 89 89 LEU HB2 H 1 1.42 . . 1 . . . . . . . . 1204 1 96 . 1 1 89 89 LEU HB3 H 1 1.42 . . 1 . . . . . . . . 1204 1 97 . 1 1 89 89 LEU HG H 1 .24 . . 1 . . . . . . . . 1204 1 98 . 1 1 89 89 LEU HD11 H 1 -.72 . . 1 . . . . . . . . 1204 1 99 . 1 1 89 89 LEU HD12 H 1 -.72 . . 1 . . . . . . . . 1204 1 100 . 1 1 89 89 LEU HD13 H 1 -.72 . . 1 . . . . . . . . 1204 1 101 . 1 1 89 89 LEU HD21 H 1 .65 . . 1 . . . . . . . . 1204 1 102 . 1 1 89 89 LEU HD22 H 1 .65 . . 1 . . . . . . . . 1204 1 103 . 1 1 89 89 LEU HD23 H 1 .65 . . 1 . . . . . . . . 1204 1 104 . 1 1 94 94 ALA HA H 1 3.03 . . 1 . . . . . . . . 1204 1 105 . 1 1 94 94 ALA HB1 H 1 .85 . . 1 . . . . . . . . 1204 1 106 . 1 1 94 94 ALA HB2 H 1 .85 . . 1 . . . . . . . . 1204 1 107 . 1 1 94 94 ALA HB3 H 1 .85 . . 1 . . . . . . . . 1204 1 108 . 1 1 97 97 HIS HE1 H 1 8.61 . . 1 . . . . . . . . 1204 1 109 . 1 1 99 99 ILE HA H 1 3.98 . . 1 . . . . . . . . 1204 1 110 . 1 1 99 99 ILE HB H 1 .56 . . 1 . . . . . . . . 1204 1 111 . 1 1 99 99 ILE HG12 H 1 .32 . . 2 . . . . . . . . 1204 1 112 . 1 1 99 99 ILE HG13 H 1 .44 . . 2 . . . . . . . . 1204 1 113 . 1 1 99 99 ILE HG21 H 1 .12 . . 1 . . . . . . . . 1204 1 114 . 1 1 99 99 ILE HG22 H 1 .12 . . 1 . . . . . . . . 1204 1 115 . 1 1 99 99 ILE HG23 H 1 .12 . . 1 . . . . . . . . 1204 1 116 . 1 1 99 99 ILE HD11 H 1 -2.7 . . 1 . . . . . . . . 1204 1 117 . 1 1 99 99 ILE HD12 H 1 -2.7 . . 1 . . . . . . . . 1204 1 118 . 1 1 99 99 ILE HD13 H 1 -2.7 . . 1 . . . . . . . . 1204 1 119 . 1 1 104 104 LEU HA H 1 5.02 . . 1 . . . . . . . . 1204 1 120 . 1 1 104 104 LEU HB2 H 1 2.38 . . 2 . . . . . . . . 1204 1 121 . 1 1 104 104 LEU HB3 H 1 2.82 . . 2 . . . . . . . . 1204 1 122 . 1 1 104 104 LEU HG H 1 1.83 . . 1 . . . . . . . . 1204 1 123 . 1 1 104 104 LEU HD11 H 1 1.12 . . 1 . . . . . . . . 1204 1 124 . 1 1 104 104 LEU HD12 H 1 1.12 . . 1 . . . . . . . . 1204 1 125 . 1 1 104 104 LEU HD13 H 1 1.12 . . 1 . . . . . . . . 1204 1 126 . 1 1 104 104 LEU HD21 H 1 .63 . . 1 . . . . . . . . 1204 1 127 . 1 1 104 104 LEU HD22 H 1 .63 . . 1 . . . . . . . . 1204 1 128 . 1 1 104 104 LEU HD23 H 1 .63 . . 1 . . . . . . . . 1204 1 129 . 1 1 106 106 PHE HD1 H 1 6.84 . . 1 . . . . . . . . 1204 1 130 . 1 1 106 106 PHE HD2 H 1 6.84 . . 1 . . . . . . . . 1204 1 131 . 1 1 106 106 PHE HE1 H 1 7.42 . . 1 . . . . . . . . 1204 1 132 . 1 1 106 106 PHE HE2 H 1 7.42 . . 1 . . . . . . . . 1204 1 133 . 1 1 106 106 PHE HZ H 1 7.42 . . 1 . . . . . . . . 1204 1 134 . 1 1 115 115 LEU HG H 1 1.75 . . 1 . . . . . . . . 1204 1 135 . 1 1 115 115 LEU HD11 H 1 .68 . . 1 . . . . . . . . 1204 1 136 . 1 1 115 115 LEU HD12 H 1 .68 . . 1 . . . . . . . . 1204 1 137 . 1 1 115 115 LEU HD13 H 1 .68 . . 1 . . . . . . . . 1204 1 138 . 1 1 115 115 LEU HD21 H 1 .51 . . 1 . . . . . . . . 1204 1 139 . 1 1 115 115 LEU HD22 H 1 .51 . . 1 . . . . . . . . 1204 1 140 . 1 1 115 115 LEU HD23 H 1 .51 . . 1 . . . . . . . . 1204 1 141 . 1 1 119 119 HIS HD2 H 1 6.77 . . 1 . . . . . . . . 1204 1 142 . 1 1 119 119 HIS HE1 H 1 8.41 . . 1 . . . . . . . . 1204 1 143 . 1 1 123 123 PHE HD1 H 1 7.11 . . 1 . . . . . . . . 1204 1 144 . 1 1 123 123 PHE HD2 H 1 7.11 . . 1 . . . . . . . . 1204 1 145 . 1 1 123 123 PHE HE1 H 1 7.38 . . 1 . . . . . . . . 1204 1 146 . 1 1 123 123 PHE HE2 H 1 7.38 . . 1 . . . . . . . . 1204 1 147 . 1 1 123 123 PHE HZ H 1 7.21 . . 1 . . . . . . . . 1204 1 148 . 1 1 131 131 MET HE1 H 1 2.25 . . 1 . . . . . . . . 1204 1 149 . 1 1 131 131 MET HE2 H 1 2.25 . . 1 . . . . . . . . 1204 1 150 . 1 1 131 131 MET HE3 H 1 2.25 . . 1 . . . . . . . . 1204 1 151 . 1 1 138 138 PHE HD1 H 1 7.15 . . 1 . . . . . . . . 1204 1 152 . 1 1 138 138 PHE HD2 H 1 7.15 . . 1 . . . . . . . . 1204 1 153 . 1 1 138 138 PHE HE1 H 1 7.18 . . 1 . . . . . . . . 1204 1 154 . 1 1 138 138 PHE HE2 H 1 7.18 . . 1 . . . . . . . . 1204 1 155 . 1 1 138 138 PHE HZ H 1 7.06 . . 1 . . . . . . . . 1204 1 156 . 1 1 142 142 ILE HB H 1 1.2 . . 1 . . . . . . . . 1204 1 157 . 1 1 142 142 ILE HG12 H 1 .54 . . 2 . . . . . . . . 1204 1 158 . 1 1 142 142 ILE HG13 H 1 .73 . . 2 . . . . . . . . 1204 1 159 . 1 1 142 142 ILE HG21 H 1 -.18 . . 1 . . . . . . . . 1204 1 160 . 1 1 142 142 ILE HG22 H 1 -.18 . . 1 . . . . . . . . 1204 1 161 . 1 1 142 142 ILE HG23 H 1 -.18 . . 1 . . . . . . . . 1204 1 162 . 1 1 142 142 ILE HD11 H 1 -.06 . . 1 . . . . . . . . 1204 1 163 . 1 1 142 142 ILE HD12 H 1 -.06 . . 1 . . . . . . . . 1204 1 164 . 1 1 142 142 ILE HD13 H 1 -.06 . . 1 . . . . . . . . 1204 1 165 . 1 1 146 146 TYR HD1 H 1 6.57 . . 1 . . . . . . . . 1204 1 166 . 1 1 146 146 TYR HD2 H 1 6.57 . . 1 . . . . . . . . 1204 1 167 . 1 1 146 146 TYR HE1 H 1 6.44 . . 1 . . . . . . . . 1204 1 168 . 1 1 146 146 TYR HE2 H 1 6.44 . . 1 . . . . . . . . 1204 1 169 . 1 1 151 151 TYR HD1 H 1 6.19 . . 1 . . . . . . . . 1204 1 170 . 1 1 151 151 TYR HD2 H 1 6.19 . . 1 . . . . . . . . 1204 1 171 . 1 1 151 151 TYR HE1 H 1 6.09 . . 1 . . . . . . . . 1204 1 172 . 1 1 151 151 TYR HE2 H 1 6.09 . . 1 . . . . . . . . 1204 1 stop_ save_