################################### # 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 53656 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name GTC-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' . . . 53656 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 . . 53656 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 12.796 0.000 . 1 . . . . . 1 G H1 . 53656 1 2 . 1 . 1 1 1 DG H1' H 1 5.621 0.000 . 1 . . . . . 1 G H1' . 53656 1 3 . 1 . 1 1 1 DG H2' H 1 2.289 0.001 . 1 . . . . . 1 G H2' . 53656 1 4 . 1 . 1 1 1 DG H2'' H 1 2.429 0.001 . 1 . . . . . 1 G H2'' . 53656 1 5 . 1 . 1 1 1 DG H8 H 1 7.642 0.000 . 1 . . . . . 1 G H8 . 53656 1 6 . 1 . 1 2 2 DC H1' H 1 5.135 0.001 . 1 . . . . . 2 C H1' . 53656 1 7 . 1 . 1 2 2 DC H2' H 1 1.814 0.001 . 1 . . . . . 2 C H2' . 53656 1 8 . 1 . 1 2 2 DC H2'' H 1 2.079 0.000 . 1 . . . . . 2 C H2'' . 53656 1 9 . 1 . 1 2 2 DC H5 H 1 5.089 0.000 . 1 . . . . . 2 C H5 . 53656 1 10 . 1 . 1 2 2 DC H6 H 1 7.144 0.001 . 1 . . . . . 2 C H6 . 53656 1 11 . 1 . 1 2 2 DC H41 H 1 8.220 0.001 . 1 . . . . . 2 C H41 . 53656 1 12 . 1 . 1 2 2 DC H42 H 1 6.277 0.001 . 1 . . . . . 2 C H42 . 53656 1 13 . 1 . 1 3 3 DA H1' H 1 5.784 0.000 . 1 . . . . . 3 A H1' . 53656 1 14 . 1 . 1 3 3 DA H2 H 1 7.360 0.001 . 1 . . . . . 3 A H2 . 53656 1 15 . 1 . 1 3 3 DA H2' H 1 2.422 0.001 . 1 . . . . . 3 A H2' . 53656 1 16 . 1 . 1 3 3 DA H2'' H 1 2.636 0.001 . 1 . . . . . 3 A H2'' . 53656 1 17 . 1 . 1 3 3 DA H8 H 1 7.873 0.000 . 1 . . . . . 3 A H8 . 53656 1 18 . 1 . 1 3 3 DA H61 H 1 7.626 0.000 . 1 . . . . . 3 A H61 . 53656 1 19 . 1 . 1 3 3 DA H62 H 1 6.053 0.000 . 1 . . . . . 3 A H62 . 53656 1 20 . 1 . 1 4 4 DG H1 H 1 12.750 0.001 . 1 . . . . . 4 G H1 . 53656 1 21 . 1 . 1 4 4 DG H1' H 1 5.502 0.001 . 1 . . . . . 4 G H1' . 53656 1 22 . 1 . 1 4 4 DG H2' H 1 2.142 0.003 . 1 . . . . . 4 G H2' . 53656 1 23 . 1 . 1 4 4 DG H2'' H 1 2.354 0.000 . 1 . . . . . 4 G H2'' . 53656 1 24 . 1 . 1 4 4 DG H8 H 1 7.393 0.000 . 1 . . . . . 4 G H8 . 53656 1 25 . 1 . 1 5 5 UFP H1' H 1 5.405 0.000 . 1 . . . . . 5 5FdU H1' . 53656 1 26 . 1 . 1 5 5 UFP H2' H 1 1.592 0.000 . 1 . . . . . 5 5FdU H2' . 53656 1 27 . 1 . 1 5 5 UFP H2'' H 1 1.955 0.000 . 1 . . . . . 5 5FdU H2'' . 53656 1 28 . 1 . 1 5 5 UFP H6 H 1 7.229 0.001 . 1 . . . . . 5 5FdU H6 . 53656 1 29 . 1 . 1 6 6 DC H1' H 1 5.203 0.000 . 1 . . . . . 6 C H1' . 53656 1 30 . 1 . 1 6 6 DC H2' H 1 1.937 0.001 . 1 . . . . . 6 C H2' . 53656 1 31 . 1 . 1 6 6 DC H2'' H 1 2.094 0.002 . 1 . . . . . 6 C H2'' . 53656 1 32 . 1 . 1 6 6 DC H5 H 1 5.277 0.000 . 1 . . . . . 6 C H5 . 53656 1 33 . 1 . 1 6 6 DC H6 H 1 7.231 0.000 . 1 . . . . . 6 C H6 . 53656 1 34 . 1 . 1 6 6 DC H41 H 1 8.090 0.001 . 1 . . . . . 6 C H41 . 53656 1 35 . 1 . 1 6 6 DC H42 H 1 6.776 0.001 . 1 . . . . . 6 C H42 . 53656 1 36 . 1 . 1 7 7 DG H1 H 1 12.513 0.000 . 1 . . . . . 7 G H1 . 53656 1 37 . 1 . 1 7 7 DG H1' H 1 5.547 0.000 . 1 . . . . . 7 G H1' . 53656 1 38 . 1 . 1 7 7 DG H2' H 1 2.030 0.001 . 1 . . . . . 7 G H2' . 53656 1 39 . 1 . 1 7 7 DG H2'' H 1 2.254 0.001 . 1 . . . . . 7 G H2'' . 53656 1 40 . 1 . 1 7 7 DG H8 H 1 7.430 0.000 . 1 . . . . . 7 G H8 . 53656 1 41 . 1 . 1 8 8 DC H1' H 1 5.503 0.001 . 1 . . . . . 8 C H1' . 53656 1 42 . 1 . 1 8 8 DC H2' H 1 1.407 0.000 . 1 . . . . . 8 C H2' . 53656 1 43 . 1 . 1 8 8 DC H2'' H 1 1.896 0.000 . 1 . . . . . 8 C H2'' . 53656 1 44 . 1 . 1 8 8 DC H5 H 1 4.637 0.001 . 1 . . . . . 8 C H5 . 53656 1 45 . 1 . 1 8 8 DC H6 H 1 6.623 0.002 . 1 . . . . . 8 C H6 . 53656 1 46 . 1 . 1 8 8 DC H41 H 1 8.074 0.000 . 1 . . . . . 8 C H41 . 53656 1 47 . 1 . 1 8 8 DC H42 H 1 6.424 0.001 . 1 . . . . . 8 C H42 . 53656 1 48 . 1 . 1 9 9 DG H8 H 1 7.748 0.004 . 1 . . . . . 9 G H8 . 53656 1 49 . 1 . 1 12 12 DG H1 H 1 12.664 0.000 . 1 . . . . . 12 G H1 . 53656 1 50 . 1 . 1 12 12 DG H1' H 1 5.050 0.002 . 1 . . . . . 12 G H1' . 53656 1 51 . 1 . 1 12 12 DG H2' H 1 2.083 0.002 . 1 . . . . . 12 G H2' . 53656 1 52 . 1 . 1 12 12 DG H2'' H 1 2.284 0.003 . 1 . . . . . 12 G H2'' . 53656 1 53 . 1 . 1 12 12 DG H8 H 1 7.694 0.000 . 1 . . . . . 12 G H8 . 53656 1 54 . 1 . 1 13 13 DC H1' H 1 5.452 0.001 . 1 . . . . . 13 C H1' . 53656 1 55 . 1 . 1 13 13 DC H2' H 1 1.760 0.000 . 1 . . . . . 13 C H2' . 53656 1 56 . 1 . 1 13 13 DC H2'' H 1 2.162 0.001 . 1 . . . . . 13 C H2'' . 53656 1 57 . 1 . 1 13 13 DC H5 H 1 5.005 0.001 . 1 . . . . . 13 C H5 . 53656 1 58 . 1 . 1 13 13 DC H6 H 1 7.050 0.001 . 1 . . . . . 13 C H6 . 53656 1 59 . 1 . 1 13 13 DC H41 H 1 7.904 0.000 . 1 . . . . . 13 C H41 . 53656 1 60 . 1 . 1 13 13 DC H42 H 1 6.147 0.001 . 1 . . . . . 13 C H42 . 53656 1 61 . 1 . 1 14 14 DG H1 H 1 12.738 0.001 . 1 . . . . . 14 G H1 . 53656 1 62 . 1 . 1 14 14 DG H1' H 1 5.455 0.000 . 1 . . . . . 14 G H1' . 53656 1 63 . 1 . 1 14 14 DG H2' H 1 2.287 0.000 . 1 . . . . . 14 G H2' . 53656 1 64 . 1 . 1 14 14 DG H2'' H 1 2.424 0.001 . 1 . . . . . 14 G H2'' . 53656 1 65 . 1 . 1 14 14 DG H8 H 1 7.565 0.001 . 1 . . . . . 14 G H8 . 53656 1 66 . 1 . 1 15 15 DG H1 H 1 10.139 0.000 . 1 . . . . . 15 G H1 . 53656 1 67 . 1 . 1 15 15 DG H1' H 1 5.573 0.001 . 1 . . . . . 15 G H1' . 53656 1 68 . 1 . 1 15 15 DG H2' H 1 2.216 0.000 . 1 . . . . . 15 G H2' . 53656 1 69 . 1 . 1 15 15 DG H2'' H 1 2.330 0.000 . 1 . . . . . 15 G H2'' . 53656 1 70 . 1 . 1 15 15 DG H8 H 1 7.358 0.000 . 1 . . . . . 15 G H8 . 53656 1 71 . 1 . 1 16 16 DC H1' H 1 5.446 0.001 . 1 . . . . . 16 C H1' . 53656 1 72 . 1 . 1 16 16 DC H2' H 1 1.557 0.001 . 1 . . . . . 16 C H2' . 53656 1 73 . 1 . 1 16 16 DC H2'' H 1 2.090 0.000 . 1 . . . . . 16 C H2'' . 53656 1 74 . 1 . 1 16 16 DC H5 H 1 4.899 0.001 . 1 . . . . . 16 C H5 . 53656 1 75 . 1 . 1 16 16 DC H6 H 1 6.952 0.001 . 1 . . . . . 16 C H6 . 53656 1 76 . 1 . 1 16 16 DC H41 H 1 7.627 0.001 . 1 . . . . . 16 C H41 . 53656 1 77 . 1 . 1 16 16 DC H42 H 1 6.381 0.000 . 1 . . . . . 16 C H42 . 53656 1 78 . 1 . 1 17 17 DT H1' H 1 5.449 0.001 . 1 . . . . . 17 T H1' . 53656 1 79 . 1 . 1 17 17 DT H2' H 1 1.762 0.000 . 1 . . . . . 17 T H2' . 53656 1 80 . 1 . 1 17 17 DT H2'' H 1 2.111 0.001 . 1 . . . . . 17 T H2'' . 53656 1 81 . 1 . 1 17 17 DT H3 H 1 13.595 0.001 . 1 . . . . . 17 T H3 . 53656 1 82 . 1 . 1 17 17 DT H6 H 1 7.024 0.000 . 1 . . . . . 17 T H6 . 53656 1 83 . 1 . 1 17 17 DT H71 H 1 1.272 0.001 . 2 . . . . . 17 T H71 . 53656 1 84 . 1 . 1 17 17 DT H72 H 1 1.272 0.001 . 2 . . . . . 17 T H72 . 53656 1 85 . 1 . 1 17 17 DT H73 H 1 1.272 0.001 . 2 . . . . . 17 T H73 . 53656 1 86 . 1 . 1 18 18 DG H1 H 1 12.659 0.001 . 1 . . . . . 18 G H1 . 53656 1 87 . 1 . 1 18 18 DG H1' H 1 5.582 0.001 . 1 . . . . . 18 G H1' . 53656 1 88 . 1 . 1 18 18 DG H2' H 1 2.304 0.001 . 1 . . . . . 18 G H2' . 53656 1 89 . 1 . 1 18 18 DG H2'' H 1 2.394 0.001 . 1 . . . . . 18 G H2'' . 53656 1 90 . 1 . 1 18 18 DG H8 H 1 7.609 0.001 . 1 . . . . . 18 G H8 . 53656 1 91 . 1 . 1 19 19 DC H1' H 1 5.847 0.001 . 1 . . . . . 19 C H1' . 53656 1 92 . 1 . 1 19 19 DC H2' H 1 1.831 0.000 . 1 . . . . . 19 C H2' . 53656 1 93 . 1 . 1 19 19 DC H5 H 1 5.138 0.000 . 1 . . . . . 19 C H5 . 53656 1 94 . 1 . 1 19 19 DC H6 H 1 7.133 0.000 . 1 . . . . . 19 C H6 . 53656 1 95 . 1 . 1 19 19 DC H41 H 1 7.953 0.001 . 1 . . . . . 19 C H41 . 53656 1 96 . 1 . 1 19 19 DC H42 H 1 6.457 0.000 . 1 . . . . . 19 C H42 . 53656 1 stop_ save_