################################### # 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 19861 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_AGT_FAPY_modified_duplex_in_D2O _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 COSY' . . . 19861 1 2 '2D 1H-1H NOESY' . . . 19861 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.Ambiguity_set_ID _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 5.746 0.01 . 1 . . . . . 1 DC H1' . 19861 1 2 . 1 1 1 1 DC H2' H 1 2.457 0.01 . 1 . . . . . 1 DC H2' . 19861 1 3 . 1 1 1 1 DC H2'' H 1 2.071 0.01 . 1 . . . . . 1 DC H2'' . 19861 1 4 . 1 1 1 1 DC H3' H 1 4.583 0.01 . 1 . . . . . 1 DC H3' . 19861 1 5 . 1 1 1 1 DC H5 H 1 5.808 0.01 . 1 . . . . . 1 DC H5 . 19861 1 6 . 1 1 1 1 DC H6 H 1 7.754 0.01 . 1 . . . . . 1 DC H6 . 19861 1 7 . 1 1 2 2 DT H1' H 1 5.454 0.01 . 1 . . . . . 2 DT H1' . 19861 1 8 . 1 1 2 2 DT H2' H 1 2.024 0.01 . 1 . . . . . 2 DT H2' . 19861 1 9 . 1 1 2 2 DT H2'' H 1 2.256 0.01 . 1 . . . . . 2 DT H2'' . 19861 1 10 . 1 1 2 2 DT H3' H 1 4.798 0.01 . 1 . . . . . 2 DT H3' . 19861 1 11 . 1 1 2 2 DT H6 H 1 7.476 0.01 . 1 . . . . . 2 DT H6 . 19861 1 12 . 1 1 2 2 DT H71 H 1 1.632 0.01 . 1 . . . . . 2 DT H7 . 19861 1 13 . 1 1 2 2 DT H72 H 1 1.632 0.01 . 1 . . . . . 2 DT H7 . 19861 1 14 . 1 1 2 2 DT H73 H 1 1.632 0.01 . 1 . . . . . 2 DT H7 . 19861 1 15 . 1 1 3 3 DA H1' H 1 5.871 0.01 . 1 . . . . . 3 DA H1' . 19861 1 16 . 1 1 3 3 DA H2 H 1 7.276 0.01 . 1 . . . . . 3 DA H2 . 19861 1 17 . 1 1 3 3 DA H2' H 1 2.589 0.01 . 1 . . . . . 3 DA H2' . 19861 1 18 . 1 1 3 3 DA H2'' H 1 2.722 0.01 . 1 . . . . . 3 DA H2'' . 19861 1 19 . 1 1 3 3 DA H3' H 1 5.008 0.01 . 1 . . . . . 3 DA H3' . 19861 1 20 . 1 1 3 3 DA H8 H 1 8.084 0.01 . 1 . . . . . 3 DA H8 . 19861 1 21 . 1 1 4 4 DA H1' H 1 5.993 0.01 . 1 . . . . . 4 DA H1' . 19861 1 22 . 1 1 4 4 DA H2 H 1 7.551 0.01 . 1 . . . . . 4 DA H2 . 19861 1 23 . 1 1 4 4 DA H2' H 1 2.670 0.01 . 1 . . . . . 4 DA H2' . 19861 1 24 . 1 1 4 4 DA H2'' H 1 2.793 0.01 . 1 . . . . . 4 DA H2'' . 19861 1 25 . 1 1 4 4 DA H3' H 1 5.028 0.01 . 1 . . . . . 4 DA H3' . 19861 1 26 . 1 1 4 4 DA H8 H 1 8.158 0.01 . 1 . . . . . 4 DA H8 . 19861 1 27 . 1 1 5 5 FAG H1' H 1 5.205 0.01 . 1 . . . . . 5 FAG H1' . 19861 1 28 . 1 1 5 5 FAG H2' H 1 1.946 0.01 . 1 . . . . . 5 FAG H2' . 19861 1 29 . 1 1 5 5 FAG H2'' H 1 2.184 0.01 . 1 . . . . . 5 FAG H2'' . 19861 1 30 . 1 1 5 5 FAG H2A H 1 1.684 0.01 . 1 . . . . . 5 FAG H2A . 19861 1 31 . 1 1 5 5 FAG H2B H 1 1.764 0.01 . 1 . . . . . 5 FAG H2B . 19861 1 32 . 1 1 5 5 FAG H3' H 1 4.571 0.01 . 1 . . . . . 5 FAG H3' . 19861 1 33 . 1 1 5 5 FAG H3A H 1 2.561 0.01 . 1 . . . . . 5 FAG H3A . 19861 1 34 . 1 1 5 5 FAG H3B H 1 2.974 0.01 . 1 . . . . . 5 FAG H3B . 19861 1 35 . 1 1 5 5 FAG H5 H 1 5.740 0.01 . 1 . . . . . 5 FAG H5 . 19861 1 36 . 1 1 5 5 FAG H6A H 1 6.229 0.01 . 1 . . . . . 5 FAG H6A . 19861 1 37 . 1 1 5 5 FAG H7 H 1 3.525 0.01 . 1 . . . . . 5 FAG H7 . 19861 1 38 . 1 1 5 5 FAG H8 H 1 7.703 0.01 . 1 . . . . . 5 FAG H8 . 19861 1 39 . 1 1 5 5 FAG H8A H 1 6.239 0.01 . 1 . . . . . 5 FAG H8A . 19861 1 40 . 1 1 5 5 FAG H9 H 1 4.705 0.01 . 1 . . . . . 5 FAG H9 . 19861 1 41 . 1 1 5 5 FAG H9A H 1 3.660 0.01 . 1 . . . . . 5 FAG H9A . 19861 1 42 . 1 1 6 6 DT H1' H 1 6.153 0.01 . 1 . . . . . 6 DT H1' . 19861 1 43 . 1 1 6 6 DT H2' H 1 2.303 0.01 . 1 . . . . . 6 DT H2' . 19861 1 44 . 1 1 6 6 DT H2'' H 1 2.568 0.01 . 1 . . . . . 6 DT H2'' . 19861 1 45 . 1 1 6 6 DT H6 H 1 7.435 0.01 . 1 . . . . . 6 DT H6 . 19861 1 46 . 1 1 6 6 DT H71 H 1 1.615 0.01 . 1 . . . . . 6 DT H7 . 19861 1 47 . 1 1 6 6 DT H72 H 1 1.615 0.01 . 1 . . . . . 6 DT H7 . 19861 1 48 . 1 1 6 6 DT H73 H 1 1.615 0.01 . 1 . . . . . 6 DT H7 . 19861 1 49 . 1 1 7 7 DT H1' H 1 6.140 0.01 . 1 . . . . . 7 DT H1' . 19861 1 50 . 1 1 7 7 DT H2' H 1 2.185 0.01 . 1 . . . . . 7 DT H2' . 19861 1 51 . 1 1 7 7 DT H2'' H 1 2.613 0.01 . 1 . . . . . 7 DT H2'' . 19861 1 52 . 1 1 7 7 DT H3' H 1 4.878 0.01 . 1 . . . . . 7 DT H3' . 19861 1 53 . 1 1 7 7 DT H6 H 1 7.503 0.01 . 1 . . . . . 7 DT H6 . 19861 1 54 . 1 1 7 7 DT H71 H 1 1.622 0.01 . 1 . . . . . 7 DT H7 . 19861 1 55 . 1 1 7 7 DT H72 H 1 1.622 0.01 . 1 . . . . . 7 DT H7 . 19861 1 56 . 1 1 7 7 DT H73 H 1 1.622 0.01 . 1 . . . . . 7 DT H7 . 19861 1 57 . 1 1 8 8 DT H1' H 1 6.058 0.01 . 1 . . . . . 8 DT H1' . 19861 1 58 . 1 1 8 8 DT H2' H 1 2.041 0.01 . 1 . . . . . 8 DT H2' . 19861 1 59 . 1 1 8 8 DT H2'' H 1 2.435 0.01 . 1 . . . . . 8 DT H2'' . 19861 1 60 . 1 1 8 8 DT H3' H 1 4.866 0.01 . 1 . . . . . 8 DT H3' . 19861 1 61 . 1 1 8 8 DT H6 H 1 7.413 0.01 . 1 . . . . . 8 DT H6 . 19861 1 62 . 1 1 8 8 DT H71 H 1 1.665 0.01 . 1 . . . . . 8 DT H7 . 19861 1 63 . 1 1 8 8 DT H72 H 1 1.665 0.01 . 1 . . . . . 8 DT H7 . 19861 1 64 . 1 1 8 8 DT H73 H 1 1.665 0.01 . 1 . . . . . 8 DT H7 . 19861 1 65 . 1 1 9 9 DC H1' H 1 5.631 0.01 . 1 . . . . . 9 DC H1' . 19861 1 66 . 1 1 9 9 DC H2' H 1 1.983 0.01 . 1 . . . . . 9 DC H2' . 19861 1 67 . 1 1 9 9 DC H2'' H 1 2.253 0.01 . 1 . . . . . 9 DC H2'' . 19861 1 68 . 1 1 9 9 DC H3' H 1 4.797 0.01 . 1 . . . . . 9 DC H3' . 19861 1 69 . 1 1 9 9 DC H5 H 1 5.727 0.01 . 1 . . . . . 9 DC H5 . 19861 1 70 . 1 1 9 9 DC H6 H 1 7.481 0.01 . 1 . . . . . 9 DC H6 . 19861 1 71 . 1 1 10 10 DA H1' H 1 6.297 0.01 . 1 . . . . . 10 DA H1' . 19861 1 72 . 1 1 10 10 DA H2 H 1 7.801 0.01 . 1 . . . . . 10 DA H2 . 19861 1 73 . 1 1 10 10 DA H2' H 1 2.700 0.01 . 1 . . . . . 10 DA H2' . 19861 1 74 . 1 1 10 10 DA H2'' H 1 2.434 0.01 . 1 . . . . . 10 DA H2'' . 19861 1 75 . 1 1 10 10 DA H3' H 1 4.692 0.01 . 1 . . . . . 10 DA H3' . 19861 1 76 . 1 1 10 10 DA H8 H 1 8.251 0.01 . 1 . . . . . 10 DA H8 . 19861 1 77 . 2 2 1 1 DT H1' H 1 5.686 0.01 . 1 . . . . B 11 DT H1' . 19861 1 78 . 2 2 1 1 DT H2' H 1 1.670 0.01 . 1 . . . . B 11 DT H2' . 19861 1 79 . 2 2 1 1 DT H2'' H 1 2.133 0.01 . 1 . . . . B 11 DT H2'' . 19861 1 80 . 2 2 1 1 DT H3' H 1 4.567 0.01 . 1 . . . . B 11 DT H3' . 19861 1 81 . 2 2 1 1 DT H6 H 1 7.313 0.01 . 1 . . . . B 11 DT H6 . 19861 1 82 . 2 2 1 1 DT H71 H 1 1.592 0.01 . 1 . . . . B 11 DT H7 . 19861 1 83 . 2 2 1 1 DT H72 H 1 1.592 0.01 . 1 . . . . B 11 DT H7 . 19861 1 84 . 2 2 1 1 DT H73 H 1 1.592 0.01 . 1 . . . . B 11 DT H7 . 19861 1 85 . 2 2 2 2 DG H1' H 1 5.210 0.01 . 1 . . . . B 12 DG H1' . 19861 1 86 . 2 2 2 2 DG H2' H 1 2.687 0.01 . 1 . . . . B 12 DG H2' . 19861 1 87 . 2 2 2 2 DG H2'' H 1 2.735 0.01 . 1 . . . . B 12 DG H2'' . 19861 1 88 . 2 2 2 2 DG H3' H 1 4.927 0.01 . 1 . . . . B 12 DG H3' . 19861 1 89 . 2 2 2 2 DG H8 H 1 7.929 0.01 . 1 . . . . B 12 DG H8 . 19861 1 90 . 2 2 3 3 DA H1' H 1 5.817 0.01 . 1 . . . . B 13 DA H1' . 19861 1 91 . 2 2 3 3 DA H2 H 1 7.248 0.01 . 1 . . . . B 13 DA H2 . 19861 1 92 . 2 2 3 3 DA H2' H 1 2.696 0.01 . 1 . . . . B 13 DA H2' . 19861 1 93 . 2 2 3 3 DA H2'' H 1 2.830 0.01 . 1 . . . . B 13 DA H2'' . 19861 1 94 . 2 2 3 3 DA H3' H 1 5.027 0.01 . 1 . . . . B 13 DA H3' . 19861 1 95 . 2 2 3 3 DA H8 H 1 8.174 0.01 . 1 . . . . B 13 DA H8 . 19861 1 96 . 2 2 4 4 DA H1' H 1 5.898 0.01 . 1 . . . . B 14 DA H1' . 19861 1 97 . 2 2 4 4 DA H2 H 1 7.150 0.01 . 1 . . . . B 14 DA H2 . 19861 1 98 . 2 2 4 4 DA H2' H 1 2.586 0.01 . 1 . . . . B 14 DA H2' . 19861 1 99 . 2 2 4 4 DA H2'' H 1 2.830 0.01 . 1 . . . . B 14 DA H2'' . 19861 1 100 . 2 2 4 4 DA H3' H 1 5.015 0.01 . 1 . . . . B 14 DA H3' . 19861 1 101 . 2 2 4 4 DA H8 H 1 8.064 0.01 . 1 . . . . B 14 DA H8 . 19861 1 102 . 2 2 5 5 DA H1' H 1 6.035 0.01 . 1 . . . . B 15 DA H1' . 19861 1 103 . 2 2 5 5 DA H2 H 1 7.647 0.01 . 1 . . . . B 15 DA H2 . 19861 1 104 . 2 2 5 5 DA H2' H 1 2.417 0.01 . 1 . . . . B 15 DA H2' . 19861 1 105 . 2 2 5 5 DA H2'' H 1 2.800 0.01 . 1 . . . . B 15 DA H2'' . 19861 1 106 . 2 2 5 5 DA H3' H 1 4.936 0.01 . 1 . . . . B 15 DA H3' . 19861 1 107 . 2 2 5 5 DA H8 H 1 7.916 0.01 . 1 . . . . B 15 DA H8 . 19861 1 108 . 2 2 6 6 DC H1' H 1 5.748 0.01 . 1 . . . . B 16 DC H1' . 19861 1 109 . 2 2 6 6 DC H2' H 1 2.097 0.01 . 1 . . . . B 16 DC H2' . 19861 1 110 . 2 2 6 6 DC H2'' H 1 2.154 0.01 . 1 . . . . B 16 DC H2'' . 19861 1 111 . 2 2 6 6 DC H3' H 1 4.813 0.01 . 1 . . . . B 16 DC H3' . 19861 1 112 . 2 2 6 6 DC H5 H 1 5.095 0.01 . 1 . . . . B 16 DC H5 . 19861 1 113 . 2 2 6 6 DC H6 H 1 7.147 0.01 . 1 . . . . B 16 DC H6 . 19861 1 114 . 2 2 7 7 DT H1' H 1 5.987 0.01 . 1 . . . . B 17 DT H1' . 19861 1 115 . 2 2 7 7 DT H2' H 1 2.384 0.01 . 1 . . . . B 17 DT H2' . 19861 1 116 . 2 2 7 7 DT H2'' H 1 2.507 0.01 . 1 . . . . B 17 DT H2'' . 19861 1 117 . 2 2 7 7 DT H3' H 1 4.820 0.01 . 1 . . . . B 17 DT H3' . 19861 1 118 . 2 2 7 7 DT H6 H 1 7.607 0.01 . 1 . . . . B 17 DT H6 . 19861 1 119 . 2 2 7 7 DT H71 H 1 1.766 0.01 . 1 . . . . B 17 DT H7 . 19861 1 120 . 2 2 7 7 DT H72 H 1 1.766 0.01 . 1 . . . . B 17 DT H7 . 19861 1 121 . 2 2 7 7 DT H73 H 1 1.766 0.01 . 1 . . . . B 17 DT H7 . 19861 1 122 . 2 2 8 8 DT H1' H 1 5.528 0.01 . 1 . . . . B 18 DT H1' . 19861 1 123 . 2 2 8 8 DT H2' H 1 2.073 0.01 . 1 . . . . B 18 DT H2' . 19861 1 124 . 2 2 8 8 DT H2'' H 1 2.340 0.01 . 1 . . . . B 18 DT H2'' . 19861 1 125 . 2 2 8 8 DT H3' H 1 4.827 0.01 . 1 . . . . B 18 DT H3' . 19861 1 126 . 2 2 8 8 DT H6 H 1 7.444 0.01 . 1 . . . . B 18 DT H6 . 19861 1 127 . 2 2 8 8 DT H71 H 1 1.679 0.01 . 1 . . . . B 18 DT H7 . 19861 1 128 . 2 2 8 8 DT H72 H 1 1.679 0.01 . 1 . . . . B 18 DT H7 . 19861 1 129 . 2 2 8 8 DT H73 H 1 1.679 0.01 . 1 . . . . B 18 DT H7 . 19861 1 130 . 2 2 9 9 DA H1' H 1 6.067 0.01 . 1 . . . . B 19 DA H1' . 19861 1 131 . 2 2 9 9 DA H2 H 1 7.512 0.01 . 1 . . . . B 19 DA H2 . 19861 1 132 . 2 2 9 9 DA H2' H 1 2.731 0.01 . 1 . . . . B 19 DA H2' . 19861 1 133 . 2 2 9 9 DA H2'' H 1 2.883 0.01 . 1 . . . . B 19 DA H2'' . 19861 1 134 . 2 2 9 9 DA H3' H 1 5.036 0.01 . 1 . . . . B 19 DA H3' . 19861 1 135 . 2 2 9 9 DA H8 H 1 8.244 0.01 . 1 . . . . B 19 DA H8 . 19861 1 136 . 2 2 10 10 DG H1' H 1 5.962 0.01 . 1 . . . . B 20 DG H1' . 19861 1 137 . 2 2 10 10 DG H2' H 1 2.415 0.01 . 1 . . . . B 20 DG H2' . 19861 1 138 . 2 2 10 10 DG H2'' H 1 2.239 0.01 . 1 . . . . B 20 DG H2'' . 19861 1 139 . 2 2 10 10 DG H3' H 1 4.611 0.01 . 1 . . . . B 20 DG H3' . 19861 1 140 . 2 2 10 10 DG H8 H 1 7.688 0.01 . 1 . . . . B 20 DG H8 . 19861 1 stop_ save_