################################### # 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 19389 _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 . 19389 1 2 '2D 1H-1H NOESY' 2 $sample_2 . 19389 1 3 '2D 1H-1H TOCSY' 2 $sample_2 . 19389 1 4 '2D 1H-13C HSQC aromatic' 1 $sample_1 . 19389 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 DA H1' H 1 5.679 . . 1 . . . A 1 DA H1' . 19389 1 2 . 1 1 1 1 DA H2 H 1 7.501 . . 1 . . . A 1 DA H2 . 19389 1 3 . 1 1 1 1 DA H2' H 1 1.858 . . 1 . . . A 1 DA H2' . 19389 1 4 . 1 1 1 1 DA H2'' H 1 1.928 . . 1 . . . A 1 DA H2'' . 19389 1 5 . 1 1 1 1 DA H3' H 1 4.256 . . 1 . . . A 1 DA H3' . 19389 1 6 . 1 1 1 1 DA H4' H 1 3.366 . . 1 . . . A 1 DA H4' . 19389 1 7 . 1 1 1 1 DA H5' H 1 3.218 . . 1 . . . A 1 DA H5' . 19389 1 8 . 1 1 1 1 DA H5'' H 1 3.253 . . 1 . . . A 1 DA H5'' . 19389 1 9 . 1 1 1 1 DA H8 H 1 7.574 . . 1 . . . A 1 DA H8 . 19389 1 10 . 1 1 2 2 DG H1' H 1 5.449 . . 1 . . . A 2 DG H1' . 19389 1 11 . 1 1 2 2 DG H2' H 1 1.905 . . 1 . . . A 2 DG H2' . 19389 1 12 . 1 1 2 2 DG H2'' H 1 2.084 . . 1 . . . A 2 DG H2'' . 19389 1 13 . 1 1 2 2 DG H3' H 1 4.476 . . 1 . . . A 2 DG H3' . 19389 1 14 . 1 1 2 2 DG H4' H 1 3.500 . . 1 . . . A 2 DG H4' . 19389 1 15 . 1 1 2 2 DG H5' H 1 2.832 . . 1 . . . A 2 DG H5' . 19389 1 16 . 1 1 2 2 DG H5'' H 1 3.397 . . 1 . . . A 2 DG H5'' . 19389 1 17 . 1 1 2 2 DG H8 H 1 7.317 . . 1 . . . A 2 DG H8 . 19389 1 18 . 1 1 3 3 DG H1 H 1 11.009 . . 1 . . . A 3 DG H1 . 19389 1 19 . 1 1 3 3 DG H1' H 1 6.359 . . 1 . . . A 3 DG H1' . 19389 1 20 . 1 1 3 3 DG H2' H 1 3.197 . . 1 . . . A 3 DG H2' . 19389 1 21 . 1 1 3 3 DG H2'' H 1 2.789 . . 1 . . . A 3 DG H2'' . 19389 1 22 . 1 1 3 3 DG H3' H 1 4.866 . . 1 . . . A 3 DG H3' . 19389 1 23 . 1 1 3 3 DG H4' H 1 4.397 . . 1 . . . A 3 DG H4' . 19389 1 24 . 1 1 3 3 DG H5' H 1 4.021 . . 1 . . . A 3 DG H5' . 19389 1 25 . 1 1 3 3 DG H8 H 1 7.437 . . 1 . . . A 3 DG H8 . 19389 1 26 . 1 1 4 4 DG H1' H 1 6.408 . . 1 . . . A 4 DG H1' . 19389 1 27 . 1 1 4 4 DG H2' H 1 2.835 . . 1 . . . A 4 DG H2' . 19389 1 28 . 1 1 4 4 DG H2'' H 1 2.762 . . 1 . . . A 4 DG H2'' . 19389 1 29 . 1 1 4 4 DG H3' H 1 5.056 . . 1 . . . A 4 DG H3' . 19389 1 30 . 1 1 4 4 DG H4' H 1 4.520 . . 1 . . . A 4 DG H4' . 19389 1 31 . 1 1 4 4 DG H5' H 1 4.293 . . 1 . . . A 4 DG H5' . 19389 1 32 . 1 1 4 4 DG H5'' H 1 4.171 . . 1 . . . A 4 DG H5'' . 19389 1 33 . 1 1 4 4 DG H8 H 1 8.080 . . 1 . . . A 4 DG H8 . 19389 1 34 . 1 1 5 5 DG H1 H 1 11.297 . . 1 . . . A 5 DG H1 . 19389 1 35 . 1 1 5 5 DG H1' H 1 6.095 . . 1 . . . A 5 DG H1' . 19389 1 36 . 1 1 5 5 DG H2' H 1 2.327 . . 1 . . . A 5 DG H2' . 19389 1 37 . 1 1 5 5 DG H2'' H 1 2.710 . . 1 . . . A 5 DG H2'' . 19389 1 38 . 1 1 5 5 DG H3' H 1 5.044 . . 1 . . . A 5 DG H3' . 19389 1 39 . 1 1 5 5 DG H4' H 1 4.457 . . 1 . . . A 5 DG H4' . 19389 1 40 . 1 1 5 5 DG H5' H 1 4.272 . . 2 . . . A 5 DG H5' . 19389 1 41 . 1 1 5 5 DG H8 H 1 7.821 . . 1 . . . A 5 DG H8 . 19389 1 42 . 1 1 6 6 DG H1 H 1 11.071 . . 1 . . . A 6 DG H1 . 19389 1 43 . 1 1 6 6 DG H1' H 1 6.012 . . 1 . . . A 6 DG H1' . 19389 1 44 . 1 1 6 6 DG H2' H 1 2.488 . . 1 . . . A 6 DG H2' . 19389 1 45 . 1 1 6 6 DG H2'' H 1 2.790 . . 1 . . . A 6 DG H2'' . 19389 1 46 . 1 1 6 6 DG H3' H 1 4.957 . . 1 . . . A 6 DG H3' . 19389 1 47 . 1 1 6 6 DG H4' H 1 4.480 . . 1 . . . A 6 DG H4' . 19389 1 48 . 1 1 6 6 DG H8 H 1 7.658 . . 1 . . . A 6 DG H8 . 19389 1 49 . 1 1 7 7 DG H1 H 1 10.818 . . 1 . . . A 7 DG H1 . 19389 1 50 . 1 1 7 7 DG H1' H 1 6.302 . . 1 . . . A 7 DG H1' . 19389 1 51 . 1 1 7 7 DG H2' H 1 2.696 . . 1 . . . A 7 DG H2' . 19389 1 52 . 1 1 7 7 DG H2'' H 1 2.510 . . 1 . . . A 7 DG H2'' . 19389 1 53 . 1 1 7 7 DG H3' H 1 5.037 . . 1 . . . A 7 DG H3' . 19389 1 54 . 1 1 7 7 DG H4' H 1 4.549 . . 1 . . . A 7 DG H4' . 19389 1 55 . 1 1 7 7 DG H8 H 1 7.671 . . 1 . . . A 7 DG H8 . 19389 1 56 . 1 1 8 8 DA H1' H 1 6.584 . . 1 . . . A 8 DA H1' . 19389 1 57 . 1 1 8 8 DA H2 H 1 8.224 . . 1 . . . A 8 DA H2 . 19389 1 58 . 1 1 8 8 DA H2' H 1 2.860 . . 1 . . . A 8 DA H2' . 19389 1 59 . 1 1 8 8 DA H2'' H 1 2.861 . . 1 . . . A 8 DA H2'' . 19389 1 60 . 1 1 8 8 DA H3' H 1 5.115 . . 1 . . . A 8 DA H3' . 19389 1 61 . 1 1 8 8 DA H4' H 1 4.591 . . 1 . . . A 8 DA H4' . 19389 1 62 . 1 1 8 8 DA H8 H 1 8.419 . . 1 . . . A 8 DA H8 . 19389 1 63 . 1 1 9 9 DG H1 H 1 11.256 . . 1 . . . A 9 DG H1 . 19389 1 64 . 1 1 9 9 DG H1' H 1 6.078 . . 1 . . . A 9 DG H1' . 19389 1 65 . 1 1 9 9 DG H2' H 1 2.099 . . 1 . . . A 9 DG H2' . 19389 1 66 . 1 1 9 9 DG H2'' H 1 2.677 . . 1 . . . A 9 DG H2'' . 19389 1 67 . 1 1 9 9 DG H3' H 1 5.124 . . 1 . . . A 9 DG H3' . 19389 1 68 . 1 1 9 9 DG H4' H 1 4.468 . . 1 . . . A 9 DG H4' . 19389 1 69 . 1 1 9 9 DG H8 H 1 7.727 . . 1 . . . A 9 DG H8 . 19389 1 70 . 1 1 10 10 DG H1 H 1 11.023 . . 1 . . . A 10 DG H1 . 19389 1 71 . 1 1 10 10 DG H1' H 1 5.975 . . 1 . . . A 10 DG H1' . 19389 1 72 . 1 1 10 10 DG H2' H 1 2.486 . . 1 . . . A 10 DG H2' . 19389 1 73 . 1 1 10 10 DG H2'' H 1 2.792 . . 1 . . . A 10 DG H2'' . 19389 1 74 . 1 1 10 10 DG H3' H 1 4.960 . . 1 . . . A 10 DG H3' . 19389 1 75 . 1 1 10 10 DG H4' H 1 4.474 . . 1 . . . A 10 DG H4' . 19389 1 76 . 1 1 10 10 DG H8 H 1 7.659 . . 1 . . . A 10 DG H8 . 19389 1 77 . 1 1 11 11 DG H1 H 1 10.749 . . 1 . . . A 11 DG H1 . 19389 1 78 . 1 1 11 11 DG H1' H 1 6.258 . . 1 . . . A 11 DG H1' . 19389 1 79 . 1 1 11 11 DG H2' H 1 2.676 . . 1 . . . A 11 DG H2' . 19389 1 80 . 1 1 11 11 DG H2'' H 1 2.508 . . 1 . . . A 11 DG H2'' . 19389 1 81 . 1 1 11 11 DG H3' H 1 5.030 . . 1 . . . A 11 DG H3' . 19389 1 82 . 1 1 11 11 DG H4' H 1 4.541 . . 1 . . . A 11 DG H4' . 19389 1 83 . 1 1 11 11 DG H8 H 1 7.569 . . 1 . . . A 11 DG H8 . 19389 1 84 . 1 1 12 12 DA H1' H 1 6.584 . . 1 . . . A 12 DA H1' . 19389 1 85 . 1 1 12 12 DA H2 H 1 8.224 . . 1 . . . A 12 DA H2 . 19389 1 86 . 1 1 12 12 DA H2' H 1 2.859 . . 1 . . . A 12 DA H2' . 19389 1 87 . 1 1 12 12 DA H2'' H 1 2.860 . . 1 . . . A 12 DA H2'' . 19389 1 88 . 1 1 12 12 DA H3' H 1 5.114 . . 1 . . . A 12 DA H3' . 19389 1 89 . 1 1 12 12 DA H4' H 1 4.582 . . 1 . . . A 12 DA H4' . 19389 1 90 . 1 1 12 12 DA H8 H 1 8.419 . . 1 . . . A 12 DA H8 . 19389 1 91 . 1 1 13 13 DG H1 H 1 11.263 . . 1 . . . A 13 DG H1 . 19389 1 92 . 1 1 13 13 DG H1' H 1 6.077 . . 1 . . . A 13 DG H1' . 19389 1 93 . 1 1 13 13 DG H2' H 1 2.072 . . 1 . . . A 13 DG H2' . 19389 1 94 . 1 1 13 13 DG H2'' H 1 2.654 . . 1 . . . A 13 DG H2'' . 19389 1 95 . 1 1 13 13 DG H3' H 1 5.123 . . 1 . . . A 13 DG H3' . 19389 1 96 . 1 1 13 13 DG H4' H 1 4.456 . . 1 . . . A 13 DG H4' . 19389 1 97 . 1 1 13 13 DG H8 H 1 7.720 . . 1 . . . A 13 DG H8 . 19389 1 98 . 1 1 14 14 DG H1 H 1 10.934 . . 1 . . . A 14 DG H1 . 19389 1 99 . 1 1 14 14 DG H1' H 1 5.926 . . 1 . . . A 14 DG H1' . 19389 1 100 . 1 1 14 14 DG H2' H 1 2.451 . . 1 . . . A 14 DG H2' . 19389 1 101 . 1 1 14 14 DG H2'' H 1 2.700 . . 1 . . . A 14 DG H2'' . 19389 1 102 . 1 1 14 14 DG H3' H 1 4.941 . . 1 . . . A 14 DG H3' . 19389 1 103 . 1 1 14 14 DG H4' H 1 4.456 . . 1 . . . A 14 DG H4' . 19389 1 104 . 1 1 14 14 DG H8 H 1 7.623 . . 1 . . . A 14 DG H8 . 19389 1 105 . 1 1 15 15 DG H1 H 1 11.009 . . 1 . . . A 15 DG H1 . 19389 1 106 . 1 1 15 15 DG H1' H 1 6.207 . . 1 . . . A 15 DG H1' . 19389 1 107 . 1 1 15 15 DG H2' H 1 2.552 . . 1 . . . A 15 DG H2' . 19389 1 108 . 1 1 15 15 DG H2'' H 1 2.443 . . 1 . . . A 15 DG H2'' . 19389 1 109 . 1 1 15 15 DG H3' H 1 5.016 . . 1 . . . A 15 DG H3' . 19389 1 110 . 1 1 15 15 DG H4' H 1 4.485 . . 1 . . . A 15 DG H4' . 19389 1 111 . 1 1 15 15 DG H8 H 1 7.317 . . 1 . . . A 15 DG H8 . 19389 1 112 . 1 1 16 16 DT H1' H 1 6.435 . . 1 . . . A 16 DT H1' . 19389 1 113 . 1 1 16 16 DT H2' H 1 2.395 . . 1 . . . A 16 DT H2' . 19389 1 114 . 1 1 16 16 DT H2'' H 1 2.635 . . 1 . . . A 16 DT H2'' . 19389 1 115 . 1 1 16 16 DT H3' H 1 4.993 . . 1 . . . A 16 DT H3' . 19389 1 116 . 1 1 16 16 DT H4' H 1 4.475 . . 1 . . . A 16 DT H4' . 19389 1 117 . 1 1 16 16 DT H5' H 1 4.136 . . 2 . . . A 16 DT H5' . 19389 1 118 . 1 1 16 16 DT H6 H 1 7.732 . . 1 . . . A 16 DT H6 . 19389 1 119 . 1 1 16 16 DT H71 H 1 1.896 . . 2 . . . A 16 DT H71 . 19389 1 120 . 1 1 16 16 DT H72 H 1 1.896 . . 2 . . . A 16 DT H72 . 19389 1 121 . 1 1 16 16 DT H73 H 1 1.896 . . 2 . . . A 16 DT H73 . 19389 1 122 . 1 1 17 17 DG H1 H 1 11.270 . . 1 . . . A 17 DG H1 . 19389 1 123 . 1 1 17 17 DG H1' H 1 6.084 . . 1 . . . A 17 DG H1' . 19389 1 124 . 1 1 17 17 DG H2' H 1 2.022 . . 1 . . . A 17 DG H2' . 19389 1 125 . 1 1 17 17 DG H2'' H 1 2.635 . . 1 . . . A 17 DG H2'' . 19389 1 126 . 1 1 17 17 DG H3' H 1 5.068 . . 1 . . . A 17 DG H3' . 19389 1 127 . 1 1 17 17 DG H4' H 1 4.439 . . 1 . . . A 17 DG H4' . 19389 1 128 . 1 1 17 17 DG H8 H 1 7.698 . . 1 . . . A 17 DG H8 . 19389 1 129 . 1 1 18 18 DG H1 H 1 11.044 . . 1 . . . A 18 DG H1 . 19389 1 130 . 1 1 18 18 DG H1' H 1 5.992 . . 1 . . . A 18 DG H1' . 19389 1 131 . 1 1 18 18 DG H2' H 1 2.545 . . 1 . . . A 18 DG H2' . 19389 1 132 . 1 1 18 18 DG H2'' H 1 2.400 . . 1 . . . A 18 DG H2'' . 19389 1 133 . 1 1 18 18 DG H3' H 1 4.664 . . 1 . . . A 18 DG H3' . 19389 1 134 . 1 1 18 18 DG H8 H 1 7.705 . . 1 . . . A 18 DG H8 . 19389 1 stop_ save_