################################### # 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19696 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-1H NOESY' 1 $sample_1 . 19696 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 1 1 DC H1' H 1 5.913 . . . . . . A 1 DC H1' . 19696 1 2 . 1 1 1 1 DC H2' H 1 2.487 . . . . . . A 1 DC H2' . 19696 1 3 . 1 1 1 1 DC H2'' H 1 2.094 . . . . . . A 1 DC H2'' . 19696 1 4 . 1 1 1 1 DC H3' H 1 4.637 . . . . . . A 1 DC H3' . 19696 1 5 . 1 1 1 1 DC H4' H 1 4.090 . . . . . . A 1 DC H4' . 19696 1 6 . 1 1 1 1 DC H5 H 1 5.884 . . . . . . A 1 DC H5 . 19696 1 7 . 1 1 1 1 DC H6 H 1 7.736 . . . . . . A 1 DC H6 . 19696 1 8 . 1 1 2 2 DC H1' H 1 5.382 . . . . . . A 2 DC H1' . 19696 1 9 . 1 1 2 2 DC H2' H 1 2.414 . . . . . . A 2 DC H2' . 19696 1 10 . 1 1 2 2 DC H2'' H 1 2.175 . . . . . . A 2 DC H2'' . 19696 1 11 . 1 1 2 2 DC H3' H 1 4.834 . . . . . . A 2 DC H3' . 19696 1 12 . 1 1 2 2 DC H4' H 1 4.108 . . . . . . A 2 DC H4' . 19696 1 13 . 1 1 2 2 DC H5 H 1 5.668 . . . . . . A 2 DC H5 . 19696 1 14 . 1 1 2 2 DC H6 H 1 7.598 . . . . . . A 2 DC H6 . 19696 1 15 . 1 1 3 3 DA H1' H 1 6.230 . . . . . . A 3 DA H1' . 19696 1 16 . 1 1 3 3 DA H2 H 1 7.697 . . . . . . A 3 DA H2 . 19696 1 17 . 1 1 3 3 DA H2' H 1 2.875 . . . . . . A 3 DA H2' . 19696 1 18 . 1 1 3 3 DA H2'' H 1 2.692 . . . . . . A 3 DA H2'' . 19696 1 19 . 1 1 3 3 DA H3' H 1 5.007 . . . . . . A 3 DA H3' . 19696 1 20 . 1 1 3 3 DA H4' H 1 4.413 . . . . . . A 3 DA H4' . 19696 1 21 . 1 1 3 3 DA H8 H 1 8.326 . . . . . . A 3 DA H8 . 19696 1 22 . 1 1 4 4 DT H1' H 1 5.770 . . . . . . A 4 DT H1' . 19696 1 23 . 1 1 4 4 DT H2' H 1 2.238 . . . . . . A 4 DT H2' . 19696 1 24 . 1 1 4 4 DT H2'' H 1 1.822 . . . . . . A 4 DT H2'' . 19696 1 25 . 1 1 4 4 DT H3' H 1 4.769 . . . . . . A 4 DT H3' . 19696 1 26 . 1 1 4 4 DT H4' H 1 4.081 . . . . . . A 4 DT H4' . 19696 1 27 . 1 1 4 4 DT H6 H 1 7.024 . . . . . . A 4 DT H6 . 19696 1 28 . 1 1 4 4 DT H71 H 1 1.261 . . . . . . A 4 DT H7 . 19696 1 29 . 1 1 4 4 DT H72 H 1 1.261 . . . . . . A 4 DT H7 . 19696 1 30 . 1 1 4 4 DT H73 H 1 1.261 . . . . . . A 4 DT H7 . 19696 1 31 . 1 1 5 5 DC H1' H 1 5.777 . . . . . . A 5 DC H1' . 19696 1 32 . 1 1 5 5 DC H2' H 1 2.452 . . . . . . A 5 DC H2' . 19696 1 33 . 1 1 5 5 DC H2'' H 1 2.326 . . . . . . A 5 DC H2'' . 19696 1 34 . 1 1 5 5 DC H5 H 1 5.336 . . . . . . A 5 DC H5 . 19696 1 35 . 1 1 5 5 DC H6 H 1 7.312 . . . . . . A 5 DC H6 . 19696 1 36 . 1 1 6 6 DG H1' H 1 6.099 . . . . . . A 6 DG H1' . 19696 1 37 . 1 1 6 6 DG H2' H 1 2.865 . . . . . . A 6 DG H2' . 19696 1 38 . 1 1 6 6 DG H2'' H 1 2.662 . . . . . . A 6 DG H2'' . 19696 1 39 . 1 1 6 6 DG H4' H 1 4.486 . . . . . . A 6 DG H4' . 19696 1 40 . 1 1 6 6 DG H8 H 1 8.027 . . . . . . A 6 DG H8 . 19696 1 41 . 1 1 7 7 DC H1' H 1 5.744 . . . . . . A 7 DC H1' . 19696 1 42 . 1 1 7 7 DC H2' H 1 2.439 . . . . . . A 7 DC H2' . 19696 1 43 . 1 1 7 7 DC H2'' H 1 1.953 . . . . . . A 7 DC H2'' . 19696 1 44 . 1 1 7 7 DC H3' H 1 4.626 . . . . . . A 7 DC H3' . 19696 1 45 . 1 1 7 7 DC H4' H 1 4.209 . . . . . . A 7 DC H4' . 19696 1 46 . 1 1 7 7 DC H5 H 1 5.353 . . . . . . A 7 DC H5 . 19696 1 47 . 1 1 7 7 DC H6 H 1 7.356 . . . . . . A 7 DC H6 . 19696 1 48 . 1 1 8 8 DT H1' H 1 5.599 . . . . . . A 8 DT H1' . 19696 1 49 . 1 1 8 8 DT H2' H 1 2.437 . . . . . . A 8 DT H2' . 19696 1 50 . 1 1 8 8 DT H2'' H 1 2.117 . . . . . . A 8 DT H2'' . 19696 1 51 . 1 1 8 8 DT H6 H 1 7.372 . . . . . . A 8 DT H6 . 19696 1 52 . 1 1 8 8 DT H71 H 1 1.601 . . . . . . A 8 DT H7 . 19696 1 53 . 1 1 8 8 DT H72 H 1 1.601 . . . . . . A 8 DT H7 . 19696 1 54 . 1 1 8 8 DT H73 H 1 1.601 . . . . . . A 8 DT H7 . 19696 1 55 . 1 1 9 9 DA H1' H 1 6.175 . . . . . . A 9 DA H1' . 19696 1 56 . 1 1 9 9 DA H2 H 1 7.470 . . . . . . A 9 DA H2 . 19696 1 57 . 1 1 9 9 DA H2' H 1 2.848 . . . . . . A 9 DA H2' . 19696 1 58 . 1 1 9 9 DA H2'' H 1 2.720 . . . . . . A 9 DA H2'' . 19696 1 59 . 1 1 9 9 DA H3' H 1 5.011 . . . . . . A 9 DA H3' . 19696 1 60 . 1 1 9 9 DA H4' H 1 4.407 . . . . . . A 9 DA H4' . 19696 1 61 . 1 1 9 9 DA H8 H 1 8.305 . . . . . . A 9 DA H8 . 19696 1 62 . 1 1 10 10 DC H1' H 1 5.870 . . . . . . A 10 DC H1' . 19696 1 63 . 1 1 10 10 DC H2' H 1 2.379 . . . . . . A 10 DC H2' . 19696 1 64 . 1 1 10 10 DC H2'' H 1 2.022 . . . . . . A 10 DC H2'' . 19696 1 65 . 1 1 10 10 DC H3' H 1 4.727 . . . . . . A 10 DC H3' . 19696 1 66 . 1 1 10 10 DC H4' H 1 4.136 . . . . . . A 10 DC H4' . 19696 1 67 . 1 1 10 10 DC H5 H 1 5.342 . . . . . . A 10 DC H5 . 19696 1 68 . 1 1 10 10 DC H6 H 1 7.324 . . . . . . A 10 DC H6 . 19696 1 69 . 1 1 11 11 DC H1' H 1 6.152 . . . . . . A 11 DC H1' . 19696 1 70 . 1 1 11 11 DC H2' H 1 2.217 . . . . . . A 11 DC H2' . 19696 1 71 . 1 1 11 11 DC H2'' H 1 2.217 . . . . . . A 11 DC H2'' . 19696 1 72 . 1 1 11 11 DC H3' H 1 4.511 . . . . . . A 11 DC H3' . 19696 1 73 . 1 1 11 11 DC H4' H 1 3.983 . . . . . . A 11 DC H4' . 19696 1 74 . 1 1 11 11 DC H5 H 1 5.604 . . . . . . A 11 DC H5 . 19696 1 75 . 1 1 11 11 DC H6 H 1 7.548 . . . . . . A 11 DC H6 . 19696 1 76 . 2 2 1 1 DG H1' H 1 5.697 . . . . . . . 12 DG H1' . 19696 1 77 . 2 2 1 1 DG H2' H 1 2.610 . . . . . . . 12 DG H2' . 19696 1 78 . 2 2 1 1 DG H2'' H 1 2.704 . . . . . . . 12 DG H2'' . 19696 1 79 . 2 2 1 1 DG H3' H 1 4.803 . . . . . . . 12 DG H3' . 19696 1 80 . 2 2 1 1 DG H8 H 1 7.883 . . . . . . . 12 DG H8 . 19696 1 81 . 2 2 2 2 DG H1' H 1 5.996 . . . . . . . 13 DG H1' . 19696 1 82 . 2 2 2 2 DG H2' H 1 2.628 . . . . . . . 13 DG H2' . 19696 1 83 . 2 2 2 2 DG H2'' H 1 2.780 . . . . . . . 13 DG H2'' . 19696 1 84 . 2 2 2 2 DG H3' H 1 4.965 . . . . . . . 13 DG H3' . 19696 1 85 . 2 2 2 2 DG H4' H 1 4.396 . . . . . . . 13 DG H4' . 19696 1 86 . 2 2 2 2 DG H5' H 1 4.177 . . . . . . . 13 DG H5' . 19696 1 87 . 2 2 2 2 DG H5'' H 1 4.105 . . . . . . . 13 DG H5'' . 19696 1 88 . 2 2 2 2 DG H8 H 1 7.817 . . . . . . . 13 DG H8 . 19696 1 89 . 2 2 3 3 DT H1' H 1 5.568 . . . . . . . 14 DT H1' . 19696 1 90 . 2 2 3 3 DT H2' H 1 2.096 . . . . . . . 14 DT H2' . 19696 1 91 . 2 2 3 3 DT H2'' H 1 2.384 . . . . . . . 14 DT H2'' . 19696 1 92 . 2 2 3 3 DT H3' H 1 4.846 . . . . . . . 14 DT H3' . 19696 1 93 . 2 2 3 3 DT H4' H 1 4.171 . . . . . . . 14 DT H4' . 19696 1 94 . 2 2 3 3 DT H6 H 1 7.279 . . . . . . . 14 DT H6 . 19696 1 95 . 2 2 3 3 DT H71 H 1 1.420 . . . . . . . 14 DT H7 . 19696 1 96 . 2 2 3 3 DT H72 H 1 1.420 . . . . . . . 14 DT H7 . 19696 1 97 . 2 2 3 3 DT H73 H 1 1.420 . . . . . . . 14 DT H7 . 19696 1 98 . 2 2 4 4 DA H1' H 1 5.922 . . . . . . . 15 DA H1' . 19696 1 99 . 2 2 4 4 DA H2 H 1 7.343 . . . . . . . 15 DA H2 . 19696 1 100 . 2 2 4 4 DA H2' H 1 2.619 . . . . . . . 15 DA H2' . 19696 1 101 . 2 2 4 4 DA H2'' H 1 2.750 . . . . . . . 15 DA H2'' . 19696 1 102 . 2 2 4 4 DA H3' H 1 4.991 . . . . . . . 15 DA H3' . 19696 1 103 . 2 2 4 4 DA H4' H 1 4.352 . . . . . . . 15 DA H4' . 19696 1 104 . 2 2 4 4 DA H5' H 1 4.094 . . . . . . . 15 DA H5' . 19696 1 105 . 2 2 4 4 DA H5'' H 1 3.993 . . . . . . . 15 DA H5'' . 19696 1 106 . 2 2 4 4 DA H8 H 1 8.122 . . . . . . . 15 DA H8 . 19696 1 107 . 2 2 5 5 DG H1' H 1 5.287 . . . . . . . 16 DG H1' . 19696 1 108 . 2 2 5 5 DG H2' H 1 2.222 . . . . . . . 16 DG H2' . 19696 1 109 . 2 2 5 5 DG H2'' H 1 2.148 . . . . . . . 16 DG H2'' . 19696 1 110 . 2 2 5 5 DG H3' H 1 4.811 . . . . . . . 16 DG H3' . 19696 1 111 . 2 2 5 5 DG H4' H 1 4.203 . . . . . . . 16 DG H4' . 19696 1 112 . 2 2 5 5 DG H8 H 1 7.467 . . . . . . . 16 DG H8 . 19696 1 113 . 2 2 6 6 DC H2' H 1 1.992 . . . . . . . 17 DC H2' . 19696 1 114 . 2 2 6 6 DC H2'' H 1 2.348 . . . . . . . 17 DC H2'' . 19696 1 115 . 2 2 6 6 DC H5 H 1 4.462 . . . . . . . 17 DC H5 . 19696 1 116 . 2 2 6 6 DC H6 H 1 6.786 . . . . . . . 17 DC H6 . 19696 1 117 . 2 2 8 8 DA H1' H 1 5.884 . . . . . . . 19 DA H1' . 19696 1 118 . 2 2 8 8 DA H2' H 1 2.495 . . . . . . . 19 DA H2' . 19696 1 119 . 2 2 8 8 DA H2'' H 1 2.757 . . . . . . . 19 DA H2'' . 19696 1 120 . 2 2 8 8 DA H8 H 1 8.035 . . . . . . . 19 DA H8 . 19696 1 121 . 2 2 9 9 DT H1' H 1 5.564 . . . . . . . 20 DT H1' . 19696 1 122 . 2 2 9 9 DT H2' H 1 1.745 . . . . . . . 20 DT H2' . 19696 1 123 . 2 2 9 9 DT H2'' H 1 2.154 . . . . . . . 20 DT H2'' . 19696 1 124 . 2 2 9 9 DT H3' H 1 4.764 . . . . . . . 20 DT H3' . 19696 1 125 . 2 2 9 9 DT H4' H 1 4.085 . . . . . . . 20 DT H4' . 19696 1 126 . 2 2 9 9 DT H6 H 1 7.020 . . . . . . . 20 DT H6 . 19696 1 127 . 2 2 9 9 DT H71 H 1 1.296 . . . . . . . 20 DT H7 . 19696 1 128 . 2 2 9 9 DT H72 H 1 1.296 . . . . . . . 20 DT H7 . 19696 1 129 . 2 2 9 9 DT H73 H 1 1.296 . . . . . . . 20 DT H7 . 19696 1 130 . 2 2 10 10 DG H1' H 1 5.603 . . . . . . . 21 DG H1' . 19696 1 131 . 2 2 10 10 DG H2' H 1 2.605 . . . . . . . 21 DG H2' . 19696 1 132 . 2 2 10 10 DG H2'' H 1 2.674 . . . . . . . 21 DG H2'' . 19696 1 133 . 2 2 10 10 DG H3' H 1 4.314 . . . . . . . 21 DG H3' . 19696 1 134 . 2 2 10 10 DG H8 H 1 7.767 . . . . . . . 21 DG H8 . 19696 1 135 . 2 2 11 11 DG H1' H 1 6.096 . . . . . . . 22 DG H1' . 19696 1 136 . 2 2 11 11 DG H2' H 1 2.483 . . . . . . . 22 DG H2' . 19696 1 137 . 2 2 11 11 DG H2'' H 1 2.319 . . . . . . . 22 DG H2'' . 19696 1 138 . 2 2 11 11 DG H3' H 1 4.624 . . . . . . . 22 DG H3' . 19696 1 139 . 2 2 11 11 DG H4' H 1 4.185 . . . . . . . 22 DG H4' . 19696 1 140 . 2 2 11 11 DG H8 H 1 7.756 . . . . . . . 22 DG H8 . 19696 1 141 . 3 3 1 1 2QL H1 H 1 8.105 . . . . . . A 101 2QL H1 . 19696 1 142 . 3 3 1 1 2QL H10 H 1 7.598 . . . . . . A 101 2QL H10 . 19696 1 143 . 3 3 1 1 2QL H11 H 1 4.038 . . . . . . A 101 2QL H11 . 19696 1 144 . 3 3 1 1 2QL H12 H 1 5.098 . . . . . . A 101 2QL H12 . 19696 1 145 . 3 3 1 1 2QL H13 H 1 4.273 . . . . . . A 101 2QL H13 . 19696 1 146 . 3 3 1 1 2QL H14 H 1 6.484 . . . . . . A 101 2QL H14 . 19696 1 147 . 3 3 1 1 2QL H2 H 1 6.705 . . . . . . A 101 2QL H2 . 19696 1 148 . 3 3 1 1 2QL H3 H 1 6.744 . . . . . . A 101 2QL H3 . 19696 1 149 . 3 3 1 1 2QL H4 H 1 8.107 . . . . . . A 101 2QL H4 . 19696 1 150 . 3 3 1 1 2QL H5 H 1 8.357 . . . . . . A 101 2QL H5 . 19696 1 151 . 3 3 1 1 2QL H6 H 1 7.668 . . . . . . A 101 2QL H6 . 19696 1 152 . 3 3 1 1 2QL H7 H 1 7.794 . . . . . . A 101 2QL H7 . 19696 1 153 . 3 3 1 1 2QL H8 H 1 7.813 . . . . . . A 101 2QL H8 . 19696 1 154 . 3 3 1 1 2QL H9 H 1 8.371 . . . . . . A 101 2QL H9 . 19696 1 stop_ save_