################################### # 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 18430 _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' . . . 18430 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 5.833 . . . . . . B 1 DC H1' . 18430 1 2 . 1 1 1 1 DC H2' H 1 2.060 . . . . . . B 1 DC H2' . 18430 1 3 . 1 1 1 1 DC H2'' H 1 2.470 . . . . . . B 1 DC H2'' . 18430 1 4 . 1 1 1 1 DC H3' H 1 4.743 . . . . . . B 1 DC H3' . 18430 1 5 . 1 1 1 1 DC H5 H 1 5.946 . . . . . . B 1 DC H5 . 18430 1 6 . 1 1 1 1 DC H6 H 1 7.678 . . . . . . B 1 DC H6 . 18430 1 7 . 1 1 2 2 DG H1' H 1 6.022 . . . . . . B 2 DG H1' . 18430 1 8 . 1 1 2 2 DG H2' H 1 2.723 . . . . . . B 2 DG H2' . 18430 1 9 . 1 1 2 2 DG H2'' H 1 2.833 . . . . . . B 2 DG H2'' . 18430 1 10 . 1 1 2 2 DG H3' H 1 5.019 . . . . . . B 2 DG H3' . 18430 1 11 . 1 1 2 2 DG H4' H 1 4.403 . . . . . . B 2 DG H4' . 18430 1 12 . 1 1 2 2 DG H8 H 1 8.018 . . . . . . B 2 DG H8 . 18430 1 13 . 1 1 3 3 DT H1' H 1 5.766 . . . . . . B 3 DT H1' . 18430 1 14 . 1 1 3 3 DT H2' H 1 2.133 . . . . . . B 3 DT H2' . 18430 1 15 . 1 1 3 3 DT H2'' H 1 2.497 . . . . . . B 3 DT H2'' . 18430 1 16 . 1 1 3 3 DT H3' H 1 4.928 . . . . . . B 3 DT H3' . 18430 1 17 . 1 1 3 3 DT H6 H 1 7.287 . . . . . . B 3 DT H6 . 18430 1 18 . 1 1 3 3 DT H71 H 1 1.555 . . . . . . B 3 DT H71 . 18430 1 19 . 1 1 3 3 DT H72 H 1 1.555 . . . . . . B 3 DT H72 . 18430 1 20 . 1 1 3 3 DT H73 H 1 1.555 . . . . . . B 3 DT H73 . 18430 1 21 . 1 1 4 4 DA H1' H 1 6.277 . . . . . . B 4 DA H1' . 18430 1 22 . 1 1 4 4 DA H2 H 1 7.421 . . . . . . B 4 DA H2 . 18430 1 23 . 1 1 4 4 DA H2' H 1 2.714 . . . . . . B 4 DA H2' . 18430 1 24 . 1 1 4 4 DA H2'' H 1 2.951 . . . . . . B 4 DA H2'' . 18430 1 25 . 1 1 4 4 DA H3' H 1 5.064 . . . . . . B 4 DA H3' . 18430 1 26 . 1 1 4 4 DA H4' H 1 4.463 . . . . . . B 4 DA H4' . 18430 1 27 . 1 1 4 4 DA H8 H 1 8.291 . . . . . . B 4 DA H8 . 18430 1 28 . 1 1 5 5 DC H1' H 1 5.893 . . . . . . B 5 DC H1' . 18430 1 29 . 1 1 5 5 DC H2' H 1 2.247 . . . . . . B 5 DC H2' . 18430 1 30 . 1 1 5 5 DC H2'' H 1 3.228 . . . . . . B 5 DC H2'' . 18430 1 31 . 1 1 5 5 DC H3' H 1 5.035 . . . . . . B 5 DC H3' . 18430 1 32 . 1 1 5 5 DC H4' H 1 4.388 . . . . . . B 5 DC H4' . 18430 1 33 . 1 1 5 5 DC H5 H 1 5.426 . . . . . . B 5 DC H5 . 18430 1 34 . 1 1 5 5 DC H6 H 1 7.489 . . . . . . B 5 DC H6 . 18430 1 35 . 1 1 6 6 02I H1' H 1 6.320 . . . . . . B 6 02I H1' . 18430 1 36 . 1 1 6 6 02I H12' H 1 2.313 . . . . . . B 6 02I H12' . 18430 1 37 . 1 1 6 6 02I H2 H 1 7.712 . . . . . . B 6 02I H2 . 18430 1 38 . 1 1 6 6 02I H22' H 1 2.464 . . . . . . B 6 02I H22' . 18430 1 39 . 1 1 6 6 02I H3' H 1 4.827 . . . . . . B 6 02I H3' . 18430 1 40 . 1 1 6 6 02I H4' H 1 5.239 . . . . . . B 6 02I H4' . 18430 1 41 . 1 1 6 6 02I H5' H 1 5.688 . . . . . . B 6 02I H5' . 18430 1 42 . 1 1 7 7 DC H1' H 1 5.758 . . . . . . B 7 DC H1' . 18430 1 43 . 1 1 7 7 DC H2' H 1 2.168 . . . . . . B 7 DC H2' . 18430 1 44 . 1 1 7 7 DC H2'' H 1 2.571 . . . . . . B 7 DC H2'' . 18430 1 45 . 1 1 7 7 DC H3' H 1 4.852 . . . . . . B 7 DC H3' . 18430 1 46 . 1 1 7 7 DC H4' H 1 4.285 . . . . . . B 7 DC H4' . 18430 1 47 . 1 1 7 7 DC H5 H 1 5.569 . . . . . . B 7 DC H5 . 18430 1 48 . 1 1 7 7 DC H5' H 1 4.051 . . . . . . B 7 DC H5' . 18430 1 49 . 1 1 7 7 DC H6 H 1 7.618 . . . . . . B 7 DC H6 . 18430 1 50 . 1 1 8 8 DA H1' H 1 6.268 . . . . . . B 8 DA H1' . 18430 1 51 . 1 1 8 8 DA H2 H 1 7.559 . . . . . . B 8 DA H2 . 18430 1 52 . 1 1 8 8 DA H2' H 1 2.668 . . . . . . B 8 DA H2' . 18430 1 53 . 1 1 8 8 DA H2'' H 1 2.969 . . . . . . B 8 DA H2'' . 18430 1 54 . 1 1 8 8 DA H3' H 1 5.026 . . . . . . B 8 DA H3' . 18430 1 55 . 1 1 8 8 DA H4' H 1 4.411 . . . . . . B 8 DA H4' . 18430 1 56 . 1 1 8 8 DA H8 H 1 8.270 . . . . . . B 8 DA H8 . 18430 1 57 . 1 1 9 9 DT H1' H 1 5.793 . . . . . . B 9 DT H1' . 18430 1 58 . 1 1 9 9 DT H2' H 1 1.996 . . . . . . B 9 DT H2' . 18430 1 59 . 1 1 9 9 DT H2'' H 1 2.386 . . . . . . B 9 DT H2'' . 18430 1 60 . 1 1 9 9 DT H3' H 1 4.902 . . . . . . B 9 DT H3' . 18430 1 61 . 1 1 9 9 DT H6 H 1 7.145 . . . . . . B 9 DT H6 . 18430 1 62 . 1 1 9 9 DT H71 H 1 1.472 . . . . . . B 9 DT H71 . 18430 1 63 . 1 1 9 9 DT H72 H 1 1.472 . . . . . . B 9 DT H72 . 18430 1 64 . 1 1 9 9 DT H73 H 1 1.472 . . . . . . B 9 DT H73 . 18430 1 65 . 1 1 10 10 DG H1' H 1 5.959 . . . . . . B 10 DG H1' . 18430 1 66 . 1 1 10 10 DG H2' H 1 2.642 . . . . . . B 10 DG H2' . 18430 1 67 . 1 1 10 10 DG H2'' H 1 2.734 . . . . . . B 10 DG H2'' . 18430 1 68 . 1 1 10 10 DG H3' H 1 5.004 . . . . . . B 10 DG H3' . 18430 1 69 . 1 1 10 10 DG H4' H 1 4.389 . . . . . . B 10 DG H4' . 18430 1 70 . 1 1 10 10 DG H8 H 1 7.901 . . . . . . B 10 DG H8 . 18430 1 71 . 1 1 11 11 DC H1' H 1 6.245 . . . . . . B 11 DC H1' . 18430 1 72 . 1 1 11 11 DC H3' H 1 4.532 . . . . . . B 11 DC H3' . 18430 1 73 . 1 1 11 11 DC H5 H 1 5.527 . . . . . . B 11 DC H5 . 18430 1 74 . 1 1 11 11 DC H6 H 1 7.523 . . . . . . B 11 DC H6 . 18430 1 75 . 2 2 1 1 DG H1' H 1 6.031 . . . . . . D 1 DG H1' . 18430 1 76 . 2 2 1 1 DG H2' H 1 2.649 . . . . . . D 1 DG H2' . 18430 1 77 . 2 2 1 1 DG H2'' H 1 2.834 . . . . . . D 1 DG H2'' . 18430 1 78 . 2 2 1 1 DG H3' H 1 4.889 . . . . . . D 1 DG H3' . 18430 1 79 . 2 2 1 1 DG H4' H 1 4.272 . . . . . . D 1 DG H4' . 18430 1 80 . 2 2 1 1 DG H8 H 1 7.991 . . . . . . D 1 DG H8 . 18430 1 81 . 2 2 2 2 DC H1' H 1 5.724 . . . . . . D 2 DC H1' . 18430 1 82 . 2 2 2 2 DC H2' H 1 2.220 . . . . . . D 2 DC H2' . 18430 1 83 . 2 2 2 2 DC H2'' H 1 2.530 . . . . . . D 2 DC H2'' . 18430 1 84 . 2 2 2 2 DC H3' H 1 4.938 . . . . . . D 2 DC H3' . 18430 1 85 . 2 2 2 2 DC H4' H 1 4.265 . . . . . . D 2 DC H4' . 18430 1 86 . 2 2 2 2 DC H5 H 1 5.496 . . . . . . D 2 DC H5 . 18430 1 87 . 2 2 2 2 DC H6 H 1 7.518 . . . . . . D 2 DC H6 . 18430 1 88 . 2 2 3 3 DA H1' H 1 6.355 . . . . . . D 3 DA H1' . 18430 1 89 . 2 2 3 3 DA H2 H 1 7.733 . . . . . . D 3 DA H2 . 18430 1 90 . 2 2 3 3 DA H2' H 1 2.782 . . . . . . D 3 DA H2' . 18430 1 91 . 2 2 3 3 DA H2'' H 1 3.040 . . . . . . D 3 DA H2'' . 18430 1 92 . 2 2 3 3 DA H3' H 1 5.091 . . . . . . D 3 DA H3' . 18430 1 93 . 2 2 3 3 DA H4' H 1 4.492 . . . . . . D 3 DA H4' . 18430 1 94 . 2 2 3 3 DA H8 H 1 8.393 . . . . . . D 3 DA H8 . 18430 1 95 . 2 2 4 4 DT H1' H 1 5.841 . . . . . . D 4 DT H1' . 18430 1 96 . 2 2 4 4 DT H2' H 1 2.079 . . . . . . D 4 DT H2' . 18430 1 97 . 2 2 4 4 DT H2'' H 1 2.477 . . . . . . D 4 DT H2'' . 18430 1 98 . 2 2 4 4 DT H3' H 1 4.905 . . . . . . D 4 DT H3' . 18430 1 99 . 2 2 4 4 DT H6 H 1 7.130 . . . . . . D 4 DT H6 . 18430 1 100 . 2 2 4 4 DT H71 H 1 1.522 . . . . . . D 4 DT H71 . 18430 1 101 . 2 2 4 4 DT H72 H 1 1.522 . . . . . . D 4 DT H72 . 18430 1 102 . 2 2 4 4 DT H73 H 1 1.522 . . . . . . D 4 DT H73 . 18430 1 103 . 2 2 5 5 DG H1' H 1 5.969 . . . . . . D 5 DG H1' . 18430 1 104 . 2 2 5 5 DG H2' H 1 2.419 . . . . . . D 5 DG H2' . 18430 1 105 . 2 2 5 5 DG H2'' H 1 2.766 . . . . . . D 5 DG H2'' . 18430 1 106 . 2 2 5 5 DG H3' H 1 4.974 . . . . . . D 5 DG H3' . 18430 1 107 . 2 2 5 5 DG H4' H 1 4.347 . . . . . . D 5 DG H4' . 18430 1 108 . 2 2 5 5 DG H8 H 1 7.698 . . . . . . D 5 DG H8 . 18430 1 109 . 2 2 6 6 DT H1' H 1 5.637 . . . . . . D 6 DT H1' . 18430 1 110 . 2 2 6 6 DT H2' H 1 2.214 . . . . . . D 6 DT H2' . 18430 1 111 . 2 2 6 6 DT H2'' H 1 2.454 . . . . . . D 6 DT H2'' . 18430 1 112 . 2 2 6 6 DT H3' H 1 4.883 . . . . . . D 6 DT H3' . 18430 1 113 . 2 2 6 6 DT H6 H 1 7.187 . . . . . . D 6 DT H6 . 18430 1 114 . 2 2 6 6 DT H71 H 1 1.545 . . . . . . D 6 DT H71 . 18430 1 115 . 2 2 6 6 DT H72 H 1 1.545 . . . . . . D 6 DT H72 . 18430 1 116 . 2 2 6 6 DT H73 H 1 1.545 . . . . . . D 6 DT H73 . 18430 1 117 . 2 2 7 7 DG H1' H 1 5.926 . . . . . . D 7 DG H1' . 18430 1 118 . 2 2 7 7 DG H2' H 1 2.551 . . . . . . D 7 DG H2' . 18430 1 119 . 2 2 7 7 DG H2'' H 1 2.767 . . . . . . D 7 DG H2'' . 18430 1 120 . 2 2 7 7 DG H3' H 1 4.940 . . . . . . D 7 DG H3' . 18430 1 121 . 2 2 7 7 DG H4' H 1 4.366 . . . . . . D 7 DG H4' . 18430 1 122 . 2 2 7 7 DG H8 H 1 7.843 . . . . . . D 7 DG H8 . 18430 1 123 . 2 2 8 8 DT H1' H 1 5.709 . . . . . . D 8 DT H1' . 18430 1 124 . 2 2 8 8 DT H2' H 1 2.171 . . . . . . D 8 DT H2' . 18430 1 125 . 2 2 8 8 DT H2'' H 1 2.521 . . . . . . D 8 DT H2'' . 18430 1 126 . 2 2 8 8 DT H3' H 1 4.923 . . . . . . D 8 DT H3' . 18430 1 127 . 2 2 8 8 DT H6 H 1 7.244 . . . . . . D 8 DT H6 . 18430 1 128 . 2 2 8 8 DT H71 H 1 1.351 . . . . . . D 8 DT H71 . 18430 1 129 . 2 2 8 8 DT H72 H 1 1.351 . . . . . . D 8 DT H72 . 18430 1 130 . 2 2 8 8 DT H73 H 1 1.351 . . . . . . D 8 DT H73 . 18430 1 131 . 2 2 9 9 DA H1' H 1 6.226 . . . . . . D 9 DA H1' . 18430 1 132 . 2 2 9 9 DA H2 H 1 7.602 . . . . . . D 9 DA H2 . 18430 1 133 . 2 2 9 9 DA H2' H 1 2.699 . . . . . . D 9 DA H2' . 18430 1 134 . 2 2 9 9 DA H2'' H 1 2.877 . . . . . . D 9 DA H2'' . 18430 1 135 . 2 2 9 9 DA H3' H 1 5.057 . . . . . . D 9 DA H3' . 18430 1 136 . 2 2 9 9 DA H4' H 1 4.439 . . . . . . D 9 DA H4' . 18430 1 137 . 2 2 9 9 DA H8 H 1 8.287 . . . . . . D 9 DA H8 . 18430 1 138 . 2 2 10 10 DC H1' H 1 5.712 . . . . . . D 10 DC H1' . 18430 1 139 . 2 2 10 10 DC H2' H 1 1.901 . . . . . . D 10 DC H2' . 18430 1 140 . 2 2 10 10 DC H2'' H 1 2.326 . . . . . . D 10 DC H2'' . 18430 1 141 . 2 2 10 10 DC H3' H 1 4.830 . . . . . . D 10 DC H3' . 18430 1 142 . 2 2 10 10 DC H5 H 1 5.379 . . . . . . D 10 DC H5 . 18430 1 143 . 2 2 10 10 DC H6 H 1 7.318 . . . . . . D 10 DC H6 . 18430 1 144 . 2 2 11 11 DG H1' H 1 6.179 . . . . . . D 11 DG H1' . 18430 1 145 . 2 2 11 11 DG H2' H 1 2.621 . . . . . . D 11 DG H2' . 18430 1 146 . 2 2 11 11 DG H2'' H 1 2.399 . . . . . . D 11 DG H2'' . 18430 1 147 . 2 2 11 11 DG H3' H 1 4.694 . . . . . . D 11 DG H3' . 18430 1 148 . 2 2 11 11 DG H4' H 1 4.207 . . . . . . D 11 DG H4' . 18430 1 149 . 2 2 11 11 DG H8 H 1 7.936 . . . . . . D 11 DG H8 . 18430 1 stop_ save_