################################### # 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 17790 _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' . . . 17790 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 DG H1' H 1 6.056 . . . . . . A 1 DG H1' . 17790 1 2 . 1 1 1 1 DG H2' H 1 2.710 . . . . . . A 1 DG H2' . 17790 1 3 . 1 1 1 1 DG H2'' H 1 2.829 . . 2 . . . A 1 DG H2'' . 17790 1 4 . 1 1 1 1 DG H3' H 1 4.886 . . . . . . A 1 DG H3' . 17790 1 5 . 1 1 1 1 DG H8 H 1 8.023 . . 1 . . . A 1 DG H8 . 17790 1 6 . 1 1 2 2 DC H1' H 1 6.099 . . . . . . A 2 DC H1' . 17790 1 7 . 1 1 2 2 DC H2' H 1 2.165 . . . . . . A 2 DC H2' . 17790 1 8 . 1 1 2 2 DC H2'' H 1 2.554 . . 2 . . . A 2 DC H2'' . 17790 1 9 . 1 1 2 2 DC H3' H 1 4.864 . . . . . . A 2 DC H3' . 17790 1 10 . 1 1 2 2 DC H5 H 1 5.433 . . 1 . . . A 2 DC H5 . 17790 1 11 . 1 1 2 2 DC H6 H 1 7.574 . . 1 . . . A 2 DC H6 . 17790 1 12 . 1 1 3 3 DT H1' H 1 5.591 . . . . . . A 3 DT H1' . 17790 1 13 . 1 1 3 3 DT H2' H 1 2.183 . . . . . . A 3 DT H2' . 17790 1 14 . 1 1 3 3 DT H2'' H 1 2.449 . . 2 . . . A 3 DT H2'' . 17790 1 15 . 1 1 3 3 DT H3' H 1 4.902 . . . . . . A 3 DT H3' . 17790 1 16 . 1 1 3 3 DT H6 H 1 7.446 . . 1 . . . A 3 DT H6 . 17790 1 17 . 1 1 3 3 DT H71 H 1 1.713 . . 1 . . . A 3 DT H7 . 17790 1 18 . 1 1 3 3 DT H72 H 1 1.713 . . 1 . . . A 3 DT H7 . 17790 1 19 . 1 1 3 3 DT H73 H 1 1.713 . . 1 . . . A 3 DT H7 . 17790 1 20 . 1 1 4 4 DA H1' H 1 6.084 . . . . . . A 4 DA H1' . 17790 1 21 . 1 1 4 4 DA H2' H 1 2.763 . . . . . . A 4 DA H2' . 17790 1 22 . 1 1 4 4 DA H2'' H 1 2.928 . . 2 . . . A 4 DA H2'' . 17790 1 23 . 1 1 4 4 DA H3' H 1 5.087 . . . . . . A 4 DA H3' . 17790 1 24 . 1 1 4 4 DA H8 H 1 8.223 . . 1 . . . A 4 DA H8 . 17790 1 25 . 1 1 5 5 DG H1' H 1 5.718 . . . . . . A 5 DG H1' . 17790 1 26 . 1 1 5 5 DG H2' H 1 2.493 . . . . . . A 5 DG H2' . 17790 1 27 . 1 1 5 5 DG H2'' H 1 2.670 . . 2 . . . A 5 DG H2'' . 17790 1 28 . 1 1 5 5 DG H3' H 1 4.994 . . . . . . A 5 DG H3' . 17790 1 29 . 1 1 5 5 DG H8 H 1 7.669 . . 1 . . . A 5 DG H8 . 17790 1 30 . 1 1 6 6 DC H1' H 1 5.583 . . . . . . A 6 DC H1' . 17790 1 31 . 1 1 6 6 DC H2' H 1 2.138 . . . . . . A 6 DC H2' . 17790 1 32 . 1 1 6 6 DC H2'' H 1 2.356 . . 2 . . . A 6 DC H2'' . 17790 1 33 . 1 1 6 6 DC H5 H 1 5.381 . . 1 . . . A 6 DC H5 . 17790 1 34 . 1 1 6 6 DC H6 H 1 7.350 . . 1 . . . A 6 DC H6 . 17790 1 35 . 1 1 7 7 DG H1' H 1 6.012 . . . . . . A 7 DG H1' . 17790 1 36 . 1 1 7 7 DG H2' H 1 2.565 . . . . . . A 7 DG H2' . 17790 1 37 . 1 1 7 7 DG H2'' H 1 2.885 . . 2 . . . A 7 DG H2'' . 17790 1 38 . 1 1 7 7 DG H3' H 1 5.029 . . . . . . A 7 DG H3' . 17790 1 39 . 1 1 7 7 DG H8 H 1 7.758 . . 1 . . . A 7 DG H8 . 17790 1 40 . 1 1 8 8 DA H1' H 1 6.033 . . . . . . A 8 DA H1' . 17790 1 41 . 1 1 8 8 DA H2 H 1 7.553 . . 1 . . . A 8 DA H2 . 17790 1 42 . 1 1 8 8 DA H2' H 1 2.683 . . . . . . A 8 DA H2' . 17790 1 43 . 1 1 8 8 DA H2'' H 1 2.832 . . 2 . . . A 8 DA H2'' . 17790 1 44 . 1 1 8 8 DA H3' H 1 5.052 . . . . . . A 8 DA H3' . 17790 1 45 . 1 1 8 8 DA H8 H 1 8.001 . . 1 . . . A 8 DA H8 . 17790 1 46 . 1 1 9 9 DG H1' H 1 5.834 . . . . . . A 9 DG H1' . 17790 1 47 . 1 1 9 9 DG H2' H 1 2.452 . . . . . . A 9 DG H2' . 17790 1 48 . 1 1 9 9 DG H2'' H 1 2.674 . . 2 . . . A 9 DG H2'' . 17790 1 49 . 1 1 9 9 DG H3' H 1 4.834 . . . . . . A 9 DG H3' . 17790 1 50 . 1 1 9 9 DG H8 H 1 7.470 . . 1 . . . A 9 DG H8 . 17790 1 51 . 1 1 10 10 DT H1' H 1 6.097 . . . . . . A 10 DT H1' . 17790 1 52 . 1 1 10 10 DT H2' H 1 2.181 . . . . . . A 10 DT H2' . 17790 1 53 . 1 1 10 10 DT H2'' H 1 2.571 . . 2 . . . A 10 DT H2'' . 17790 1 54 . 1 1 10 10 DT H3' H 1 4.887 . . . . . . A 10 DT H3' . 17790 1 55 . 1 1 10 10 DT H6 H 1 7.280 . . 1 . . . A 10 DT H6 . 17790 1 56 . 1 1 10 10 DT H71 H 1 1.228 . . 1 . . . A 10 DT H7 . 17790 1 57 . 1 1 10 10 DT H72 H 1 1.228 . . 1 . . . A 10 DT H7 . 17790 1 58 . 1 1 10 10 DT H73 H 1 1.228 . . 1 . . . A 10 DT H7 . 17790 1 59 . 1 1 11 11 DC H1' H 1 6.132 . . . . . . A 11 DC H1' . 17790 1 60 . 1 1 11 11 DC H2' H 1 2.268 . . . . . . A 11 DC H2' . 17790 1 61 . 1 1 11 11 DC H2'' H 1 2.537 . . 2 . . . A 11 DC H2'' . 17790 1 62 . 1 1 11 11 DC H3' H 1 4.881 . . . . . . A 11 DC H3' . 17790 1 63 . 1 1 11 11 DC H5 H 1 5.740 . . 1 . . . A 11 DC H5 . 17790 1 64 . 1 1 11 11 DC H6 H 1 7.631 . . 1 . . . A 11 DC H6 . 17790 1 65 . 1 1 12 12 DC H1' H 1 6.298 . . . . . . A 12 DC H1' . 17790 1 66 . 1 1 12 12 DC H2' H 1 2.318 . . . . . . A 12 DC H2' . 17790 1 67 . 1 1 12 12 DC H3' H 1 4.605 . . . . . . A 12 DC H3' . 17790 1 68 . 1 1 12 12 DC H5 H 1 5.869 . . 1 . . . A 12 DC H5 . 17790 1 69 . 1 1 12 12 DC H6 H 1 7.729 . . 1 . . . A 12 DC H6 . 17790 1 70 . 2 2 1 1 DG H1' H 1 5.678 . . . . . . . 13 DG H1' . 17790 1 71 . 2 2 1 1 DG H2' H 1 2.504 . . . . . . . 13 DG H2' . 17790 1 72 . 2 2 1 1 DG H2'' H 1 2.688 . . 2 . . . . 13 DG H2'' . 17790 1 73 . 2 2 1 1 DG H3' H 1 4.845 . . . . . . . 13 DG H3' . 17790 1 74 . 2 2 1 1 DG H8 H 1 7.867 . . 1 . . . . 13 DG H8 . 17790 1 75 . 2 2 2 2 DG H1' H 1 5.619 . . . . . . . 14 DG H1' . 17790 1 76 . 2 2 2 2 DG H2' H 1 2.732 . . . . . . . 14 DG H2' . 17790 1 77 . 2 2 2 2 DG H2'' H 1 2.824 . . 2 . . . . 14 DG H2'' . 17790 1 78 . 2 2 2 2 DG H3' H 1 5.057 . . . . . . . 14 DG H3' . 17790 1 79 . 2 2 2 2 DG H8 H 1 7.880 . . 1 . . . . 14 DG H8 . 17790 1 80 . 2 2 3 3 DA H1' H 1 6.325 . . . . . . . 15 DA H1' . 17790 1 81 . 2 2 3 3 DA H2 H 1 7.985 . . 1 . . . . 15 DA H2 . 17790 1 82 . 2 2 3 3 DA H2' H 1 2.759 . . . . . . . 15 DA H2' . 17790 1 83 . 2 2 3 3 DA H2'' H 1 2.971 . . 2 . . . . 15 DA H2'' . 17790 1 84 . 2 2 3 3 DA H3' H 1 5.100 . . . . . . . 15 DA H3' . 17790 1 85 . 2 2 3 3 DA H8 H 1 8.238 . . 1 . . . . 15 DA H8 . 17790 1 86 . 2 2 4 4 DC H1' H 1 5.866 . . . . . . . 16 DC H1' . 17790 1 87 . 2 2 4 4 DC H2' H 1 1.950 . . . . . . . 16 DC H2' . 17790 1 88 . 2 2 4 4 DC H2'' H 1 2.516 . . 2 . . . . 16 DC H2'' . 17790 1 89 . 2 2 4 4 DC H5 H 1 5.244 . . 1 . . . . 16 DC H5 . 17790 1 90 . 2 2 4 4 DC H6 H 1 7.276 . . 1 . . . . 16 DC H6 . 17790 1 91 . 2 2 5 5 DT H1' H 1 6.112 . . . . . . . 17 DT H1' . 17790 1 92 . 2 2 5 5 DT H2' H 1 2.086 . . . . . . . 17 DT H2' . 17790 1 93 . 2 2 5 5 DT H2'' H 1 2.625 . . 2 . . . . 17 DT H2'' . 17790 1 94 . 2 2 5 5 DT H3' H 1 4.892 . . . . . . . 17 DT H3' . 17790 1 95 . 2 2 5 5 DT H6 H 1 7.336 . . 1 . . . . 17 DT H6 . 17790 1 96 . 2 2 5 5 DT H71 H 1 1.518 . . 1 . . . . 17 DT H7 . 17790 1 97 . 2 2 5 5 DT H72 H 1 1.518 . . 1 . . . . 17 DT H7 . 17790 1 98 . 2 2 5 5 DT H73 H 1 1.518 . . 1 . . . . 17 DT H7 . 17790 1 99 . 2 2 6 6 DT H1' H 1 5.657 . . . . . . . 18 DT H1' . 17790 1 100 . 2 2 6 6 DT H2' H 1 2.129 . . . . . . . 18 DT H2' . 17790 1 101 . 2 2 6 6 DT H2'' H 1 2.423 . . 2 . . . . 18 DT H2'' . 17790 1 102 . 2 2 6 6 DT H3' H 1 4.913 . . . . . . . 18 DT H3' . 17790 1 103 . 2 2 6 6 DT H6 H 1 7.342 . . 1 . . . . 18 DT H6 . 17790 1 104 . 2 2 6 6 DT H71 H 1 1.781 . . 1 . . . . 18 DT H7 . 17790 1 105 . 2 2 6 6 DT H72 H 1 1.781 . . 1 . . . . 18 DT H7 . 17790 1 106 . 2 2 6 6 DT H73 H 1 1.781 . . 1 . . . . 18 DT H7 . 17790 1 107 . 2 2 7 7 DG H1' H 1 5.866 . . . . . . . 19 DG H1' . 17790 1 108 . 2 2 7 7 DG H2' H 1 2.625 . . . . . . . 19 DG H2' . 17790 1 109 . 2 2 7 7 DG H2'' H 1 2.739 . . 2 . . . . 19 DG H2'' . 17790 1 110 . 2 2 7 7 DG H3' H 1 5.016 . . . . . . . 19 DG H3' . 17790 1 111 . 2 2 7 7 DG H8 H 1 7.964 . . 1 . . . . 19 DG H8 . 17790 1 112 . 2 2 8 8 DC H1' H 1 5.881 . . . . . . . 20 DC H1' . 17790 1 113 . 2 2 8 8 DC H2' H 1 2.093 . . . . . . . 20 DC H2' . 17790 1 114 . 2 2 8 8 DC H3' H 1 4.678 . . . . . . . 20 DC H3' . 17790 1 115 . 2 2 8 8 DC H5 H 1 5.314 . . 1 . . . . 20 DC H5 . 17790 1 116 . 2 2 8 8 DC H6 H 1 7.486 . . 1 . . . . 20 DC H6 . 17790 1 117 . 2 2 9 9 DT H1' H 1 5.589 . . . . . . . 21 DT H1' . 17790 1 118 . 2 2 9 9 DT H2' H 1 2.157 . . . . . . . 21 DT H2' . 17790 1 119 . 2 2 9 9 DT H2'' H 1 2.448 . . 2 . . . . 21 DT H2'' . 17790 1 120 . 2 2 9 9 DT H3' H 1 4.904 . . . . . . . 21 DT H3' . 17790 1 121 . 2 2 9 9 DT H6 H 1 7.453 . . 1 . . . . 21 DT H6 . 17790 1 122 . 2 2 9 9 DT H71 H 1 1.678 . . 1 . . . . 21 DT H7 . 17790 1 123 . 2 2 9 9 DT H72 H 1 1.678 . . 1 . . . . 21 DT H7 . 17790 1 124 . 2 2 9 9 DT H73 H 1 1.678 . . 1 . . . . 21 DT H7 . 17790 1 125 . 2 2 10 10 DA H2 H 1 7.513 . . 1 . . . . 22 DA H2 . 17790 1 126 . 2 2 10 10 DA H8 H 1 8.249 . . 1 . . . . 22 DA H8 . 17790 1 127 . 2 2 11 11 DG H1' H 1 5.840 . . . . . . . 23 DG H1' . 17790 1 128 . 2 2 11 11 DG H2' H 1 2.526 . . . . . . . 23 DG H2' . 17790 1 129 . 2 2 11 11 DG H2'' H 1 2.681 . . 2 . . . . 23 DG H2'' . 17790 1 130 . 2 2 11 11 DG H3' H 1 4.980 . . . . . . . 23 DG H3' . 17790 1 131 . 2 2 11 11 DG H8 H 1 7.723 . . 1 . . . . 23 DG H8 . 17790 1 132 . 2 2 12 12 DC H1' H 1 6.173 . . . . . . . 24 DC H1' . 17790 1 133 . 2 2 12 12 DC H2' H 1 2.151 . . . . . . . 24 DC H2' . 17790 1 134 . 2 2 12 12 DC H2'' H 1 2.229 . . 2 . . . . 24 DC H2'' . 17790 1 135 . 2 2 12 12 DC H3' H 1 4.496 . . . . . . . 24 DC H3' . 17790 1 136 . 2 2 12 12 DC H5 H 1 5.437 . . 1 . . . . 24 DC H5 . 17790 1 137 . 2 2 12 12 DC H6 H 1 7.452 . . 1 . . . . 24 DC H6 . 17790 1 138 . 3 3 1 1 HNE H1 H 1 5.568 . . . . . . . 25 HNE H1 . 17790 1 139 . 3 3 1 1 HNE H2 H 1 2.130 . . . . . . . 25 HNE H21 . 17790 1 140 . 3 3 1 1 HNE H3 H 1 2.284 . . . . . . . 25 HNE H22 . 17790 1 141 . 3 3 1 1 HNE H4 H 1 4.323 . . . . . . . 25 HNE H4 . 17790 1 142 . 3 3 1 1 HNE H5C1 H 1 1.297 . . . . . . . 25 HNE H51 . 17790 1 143 . 3 3 1 1 HNE H5C2 H 1 1.637 . . . . . . . 25 HNE H52 . 17790 1 144 . 3 3 1 1 HNE H6C1 H 1 1.477 . . . . . . . 25 HNE H6 . 17790 1 145 . 3 3 1 1 HNE H6C2 H 1 1.477 . . . . . . . 25 HNE H6 . 17790 1 146 . 3 3 1 1 HNE H7C1 H 1 1.414 . . . . . . . 25 HNE H7 . 17790 1 147 . 3 3 1 1 HNE H7C2 H 1 1.414 . . . . . . . 25 HNE H7 . 17790 1 148 . 3 3 1 1 HNE H8C1 H 1 1.443 . . . . . . . 25 HNE H8 . 17790 1 149 . 3 3 1 1 HNE H8C2 H 1 1.443 . . . . . . . 25 HNE H8 . 17790 1 150 . 3 3 1 1 HNE H9C1 H 1 1.001 . . . . . . . 25 HNE H9 . 17790 1 151 . 3 3 1 1 HNE H9C2 H 1 1.001 . . . . . . . 25 HNE H9 . 17790 1 152 . 3 3 1 1 HNE H9C3 H 1 1.001 . . . . . . . 25 HNE H9 . 17790 1 stop_ save_