################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53658 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name TTT-G5FdU-pH6p8-H1'/H2'/H6/H8 _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 $chem_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' . . . 53658 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 53658 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 DG H1 H 1 12.774 0.001 . 1 . . . . . 1 G H1 . 53658 1 2 . 1 . 1 1 1 DG H1' H 1 5.643 0.001 . 1 . . . . . 1 G H1' . 53658 1 3 . 1 . 1 1 1 DG H2' H 1 2.298 0.000 . 1 . . . . . 1 G H2' . 53658 1 4 . 1 . 1 1 1 DG H2'' H 1 2.455 0.001 . 1 . . . . . 1 G H2'' . 53658 1 5 . 1 . 1 1 1 DG H4' H 1 3.888 0.000 . 1 . . . . . 1 G H4' . 53658 1 6 . 1 . 1 1 1 DG H8 H 1 7.637 0.001 . 1 . . . . . 1 G H8 . 53658 1 7 . 1 . 1 2 2 DC H1' H 1 5.297 0.001 . 1 . . . . . 2 C H1' . 53658 1 8 . 1 . 1 2 2 DC H2' H 1 1.875 0.000 . 1 . . . . . 2 C H2' . 53658 1 9 . 1 . 1 2 2 DC H2'' H 1 2.155 0.000 . 1 . . . . . 2 C H2'' . 53658 1 10 . 1 . 1 2 2 DC H4' H 1 3.878 0.000 . 1 . . . . . 2 C H4' . 53658 1 11 . 1 . 1 2 2 DC H5 H 1 5.093 0.000 . 1 . . . . . 2 C H5 . 53658 1 12 . 1 . 1 2 2 DC H6 H 1 7.153 0.002 . 1 . . . . . 2 C H6 . 53658 1 13 . 1 . 1 2 2 DC H41 H 1 8.132 0.000 . 1 . . . . . 2 C H41 . 53658 1 14 . 1 . 1 2 2 DC H42 H 1 6.294 0.001 . 1 . . . . . 2 C H42 . 53658 1 15 . 1 . 1 3 3 DA H1' H 1 5.994 0.000 . 1 . . . . . 3 A H1' . 53658 1 16 . 1 . 1 3 3 DA H2 H 1 7.374 0.001 . 1 . . . . . 3 A H2 . 53658 1 17 . 1 . 1 3 3 DA H2' H 1 2.401 0.000 . 1 . . . . . 3 A H2' . 53658 1 18 . 1 . 1 3 3 DA H2'' H 1 2.665 0.000 . 1 . . . . . 3 A H2'' . 53658 1 19 . 1 . 1 3 3 DA H4' H 1 4.133 0.000 . 1 . . . . . 3 A H4' . 53658 1 20 . 1 . 1 3 3 DA H8 H 1 8.056 0.000 . 1 . . . . . 3 A H8 . 53658 1 21 . 1 . 1 4 4 DT H1' H 1 5.630 0.001 . 1 . . . . . 4 T H1' . 53658 1 22 . 1 . 1 4 4 DT H2' H 1 1.750 0.000 . 1 . . . . . 4 T H2' . 53658 1 23 . 1 . 1 4 4 DT H2'' H 1 2.185 0.000 . 1 . . . . . 4 T H2'' . 53658 1 24 . 1 . 1 4 4 DT H3 H 1 13.152 0.002 . 1 . . . . . 4 T H3 . 53658 1 25 . 1 . 1 4 4 DT H4' H 1 3.913 0.000 . 1 . . . . . 4 T H4' . 53658 1 26 . 1 . 1 4 4 DT H6 H 1 6.915 0.000 . 1 . . . . . 4 T H6 . 53658 1 27 . 1 . 1 4 4 DT H71 H 1 1.056 0.001 . 2 . . . . . 4 T H71 . 53658 1 28 . 1 . 1 4 4 DT H72 H 1 1.056 0.001 . 2 . . . . . 4 T H72 . 53658 1 29 . 1 . 1 4 4 DT H73 H 1 1.056 0.001 . 2 . . . . . 4 T H73 . 53658 1 30 . 1 . 1 5 5 UFP H1' H 1 5.612 0.002 . 1 . . . . . 5 5FdU H1' . 53658 1 31 . 1 . 1 5 5 UFP H2' H 1 1.703 0.002 . 1 . . . . . 5 5FdU H2' . 53658 1 32 . 1 . 1 5 5 UFP H2'' H 1 2.065 0.000 . 1 . . . . . 5 5FdU H2'' . 53658 1 33 . 1 . 1 5 5 UFP H4' H 1 3.770 0.003 . 1 . . . . . 5 5FdU H4' . 53658 1 34 . 1 . 1 5 5 UFP H6 H 1 7.617 0.001 . 1 . . . . . 5 5FdU H6 . 53658 1 35 . 1 . 1 6 6 DT H1' H 1 5.302 0.001 . 1 . . . . . 6 T H1' . 53658 1 36 . 1 . 1 6 6 DT H2' H 1 1.959 0.000 . 1 . . . . . 6 T H2' . 53658 1 37 . 1 . 1 6 6 DT H2'' H 1 2.124 0.001 . 1 . . . . . 6 T H2'' . 53658 1 38 . 1 . 1 6 6 DT H3 H 1 13.937 0.001 . 1 . . . . . 6 T H3 . 53658 1 39 . 1 . 1 6 6 DT H4' H 1 3.861 0.000 . 1 . . . . . 6 T H4' . 53658 1 40 . 1 . 1 6 6 DT H6 H 1 7.129 0.001 . 1 . . . . . 6 T H6 . 53658 1 41 . 1 . 1 6 6 DT H71 H 1 1.316 0.000 . 2 . . . . . 6 T H71 . 53658 1 42 . 1 . 1 6 6 DT H72 H 1 1.316 0.000 . 2 . . . . . 6 T H72 . 53658 1 43 . 1 . 1 6 6 DT H73 H 1 1.316 0.000 . 2 . . . . . 6 T H73 . 53658 1 44 . 1 . 1 7 7 DG H1 H 1 12.338 0.001 . 1 . . . . . 7 G H1 . 53658 1 45 . 1 . 1 7 7 DG H1' H 1 5.514 0.001 . 1 . . . . . 7 G H1' . 53658 1 46 . 1 . 1 7 7 DG H2' H 1 2.078 0.002 . 1 . . . . . 7 G H2' . 53658 1 47 . 1 . 1 7 7 DG H2'' H 1 2.241 0.001 . 1 . . . . . 7 G H2'' . 53658 1 48 . 1 . 1 7 7 DG H4' H 1 3.975 0.000 . 1 . . . . . 7 G H4' . 53658 1 49 . 1 . 1 7 7 DG H8 H 1 7.446 0.001 . 1 . . . . . 7 G H8 . 53658 1 50 . 1 . 1 8 8 DC H1' H 1 5.503 0.001 . 1 . . . . . 8 C H1' . 53658 1 51 . 1 . 1 8 8 DC H2' H 1 1.405 0.001 . 1 . . . . . 8 C H2' . 53658 1 52 . 1 . 1 8 8 DC H2'' H 1 1.896 0.000 . 1 . . . . . 8 C H2'' . 53658 1 53 . 1 . 1 8 8 DC H4' H 1 3.825 0.001 . 1 . . . . . 8 C H4' . 53658 1 54 . 1 . 1 8 8 DC H5 H 1 4.627 0.000 . 1 . . . . . 8 C H5 . 53658 1 55 . 1 . 1 8 8 DC H6 H 1 6.641 0.001 . 1 . . . . . 8 C H6 . 53658 1 56 . 1 . 1 8 8 DC H41 H 1 8.038 0.004 . 1 . . . . . 8 C H41 . 53658 1 57 . 1 . 1 8 8 DC H42 H 1 6.421 0.001 . 1 . . . . . 8 C H42 . 53658 1 58 . 1 . 1 9 9 DG H4' H 1 4.071 0.000 . 1 . . . . . 9 G H4' . 53658 1 59 . 1 . 1 9 9 DG H8 H 1 7.740 0.003 . 1 . . . . . 9 G H8 . 53658 1 60 . 1 . 1 12 12 DG H1 H 1 12.617 0.000 . 1 . . . . . 12 G H1 . 53658 1 61 . 1 . 1 12 12 DG H1' H 1 5.012 0.003 . 1 . . . . . 12 G H1' . 53658 1 62 . 1 . 1 12 12 DG H2' H 1 2.067 0.000 . 1 . . . . . 12 G H2' . 53658 1 63 . 1 . 1 12 12 DG H2'' H 1 2.264 0.001 . 1 . . . . . 12 G H2'' . 53658 1 64 . 1 . 1 12 12 DG H4' H 1 4.022 0.000 . 1 . . . . . 12 G H4' . 53658 1 65 . 1 . 1 12 12 DG H8 H 1 7.681 0.000 . 1 . . . . . 12 G H8 . 53658 1 66 . 1 . 1 13 13 DC H1' H 1 5.257 0.001 . 1 . . . . . 13 C H1' . 53658 1 67 . 1 . 1 13 13 DC H2' H 1 1.751 0.000 . 1 . . . . . 13 C H2' . 53658 1 68 . 1 . 1 13 13 DC H2'' H 1 2.107 0.001 . 1 . . . . . 13 C H2'' . 53658 1 69 . 1 . 1 13 13 DC H4' H 1 3.891 0.000 . 1 . . . . . 13 C H4' . 53658 1 70 . 1 . 1 13 13 DC H5 H 1 5.027 0.001 . 1 . . . . . 13 C H5 . 53658 1 71 . 1 . 1 13 13 DC H6 H 1 7.062 0.000 . 1 . . . . . 13 C H6 . 53658 1 72 . 1 . 1 13 13 DC H41 H 1 7.901 0.003 . 1 . . . . . 13 C H41 . 53658 1 73 . 1 . 1 13 13 DC H42 H 1 6.122 0.001 . 1 . . . . . 13 C H42 . 53658 1 74 . 1 . 1 14 14 DA H1' H 1 5.670 0.000 . 1 . . . . . 14 A H1' . 53658 1 75 . 1 . 1 14 14 DA H2 H 1 6.954 0.000 . 1 . . . . . 14 A H2 . 53658 1 76 . 1 . 1 14 14 DA H2' H 1 2.398 0.000 . 1 . . . . . 14 A H2' . 53658 1 77 . 1 . 1 14 14 DA H2'' H 1 2.533 0.000 . 1 . . . . . 14 A H2'' . 53658 1 78 . 1 . 1 14 14 DA H4' H 1 4.028 0.000 . 1 . . . . . 14 A H4' . 53658 1 79 . 1 . 1 14 14 DA H8 H 1 7.885 0.000 . 1 . . . . . 14 A H8 . 53658 1 80 . 1 . 1 15 15 DG H1' H 1 5.326 0.000 . 1 . . . . . 15 G H1' . 53658 1 81 . 1 . 1 15 15 DG H2' H 1 2.201 0.000 . 1 . . . . . 15 G H2' . 53658 1 82 . 1 . 1 15 15 DG H2'' H 1 2.384 0.001 . 1 . . . . . 15 G H2'' . 53658 1 83 . 1 . 1 15 15 DG H4' H 1 4.045 0.000 . 1 . . . . . 15 G H4' . 53658 1 84 . 1 . 1 15 15 DG H8 H 1 7.299 0.000 . 1 . . . . . 15 G H8 . 53658 1 85 . 1 . 1 16 16 DA H1' H 1 5.778 0.000 . 1 . . . . . 16 A H1' . 53658 1 86 . 1 . 1 16 16 DA H2 H 1 7.380 0.001 . 1 . . . . . 16 A H2 . 53658 1 87 . 1 . 1 16 16 DA H2' H 1 2.151 0.000 . 1 . . . . . 16 A H2' . 53658 1 88 . 1 . 1 16 16 DA H2'' H 1 2.547 0.001 . 1 . . . . . 16 A H2'' . 53658 1 89 . 1 . 1 16 16 DA H4' H 1 4.077 0.000 . 1 . . . . . 16 A H4' . 53658 1 90 . 1 . 1 16 16 DA H8 H 1 7.698 0.000 . 1 . . . . . 16 A H8 . 53658 1 91 . 1 . 1 17 17 DT H1' H 1 5.398 0.000 . 1 . . . . . 17 T H1' . 53658 1 92 . 1 . 1 17 17 DT H2' H 1 1.596 0.000 . 1 . . . . . 17 T H2' . 53658 1 93 . 1 . 1 17 17 DT H2'' H 1 2.011 0.000 . 1 . . . . . 17 T H2'' . 53658 1 94 . 1 . 1 17 17 DT H3 H 1 13.285 0.001 . 1 . . . . . 17 T H3 . 53658 1 95 . 1 . 1 17 17 DT H4' H 1 3.778 0.003 . 1 . . . . . 17 T H4' . 53658 1 96 . 1 . 1 17 17 DT H6 H 1 6.732 0.000 . 1 . . . . . 17 T H6 . 53658 1 97 . 1 . 1 17 17 DT H71 H 1 0.984 0.001 . 2 . . . . . 17 T H71 . 53658 1 98 . 1 . 1 17 17 DT H72 H 1 0.984 0.001 . 2 . . . . . 17 T H72 . 53658 1 99 . 1 . 1 17 17 DT H73 H 1 0.984 0.001 . 2 . . . . . 17 T H73 . 53658 1 100 . 1 . 1 18 18 DG H1 H 1 12.478 0.001 . 1 . . . . . 18 G H1 . 53658 1 101 . 1 . 1 18 18 DG H1' H 1 5.539 0.000 . 1 . . . . . 18 G H1' . 53658 1 102 . 1 . 1 18 18 DG H2' H 1 2.247 0.000 . 1 . . . . . 18 G H2' . 53658 1 103 . 1 . 1 18 18 DG H2'' H 1 2.344 0.001 . 1 . . . . . 18 G H2'' . 53658 1 104 . 1 . 1 18 18 DG H4' H 1 4.009 0.000 . 1 . . . . . 18 G H4' . 53658 1 105 . 1 . 1 18 18 DG H8 H 1 7.532 0.000 . 1 . . . . . 18 G H8 . 53658 1 106 . 1 . 1 19 19 DC H1' H 1 5.851 0.000 . 1 . . . . . 19 C H1' . 53658 1 107 . 1 . 1 19 19 DC H2' H 1 1.819 0.000 . 1 . . . . . 19 C H2' . 53658 1 108 . 1 . 1 19 19 DC H4' H 1 3.716 0.000 . 1 . . . . . 19 C H4' . 53658 1 109 . 1 . 1 19 19 DC H5 H 1 5.103 0.001 . 1 . . . . . 19 C H5 . 53658 1 110 . 1 . 1 19 19 DC H6 H 1 7.136 0.000 . 1 . . . . . 19 C H6 . 53658 1 111 . 1 . 1 19 19 DC H41 H 1 7.888 0.000 . 1 . . . . . 19 C H41 . 53658 1 112 . 1 . 1 19 19 DC H42 H 1 6.409 0.000 . 1 . . . . . 19 C H42 . 53658 1 stop_ save_