################################### # 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 51337 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '5caC-containing 12mer dsDNA pH 7.0' _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-13C HSQC' . . . 51337 1 2 '2D 1H-15N HSQC' . . . 51337 1 3 '2D 1H-1H NOESY' . . . 51337 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 1 $software_1 . . 51337 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 5.969 0.001 . 1 . . . . . 1 G H1' . 51337 1 2 . 1 . 1 1 1 DG H2' H 1 2.565 0.001 . 1 . . . . . 1 G H2' . 51337 1 3 . 1 . 1 1 1 DG H2'' H 1 2.757 0.001 . 1 . . . . . 1 G H2'' . 51337 1 4 . 1 . 1 1 1 DG H3' H 1 4.836 0.002 . 1 . . . . . 1 G H3' . 51337 1 5 . 1 . 1 1 1 DG H5' H 1 3.704 0.000 . 1 . . . . . 1 G H5' . 51337 1 6 . 1 . 1 1 1 DG H8 H 1 7.934 0.001 . 1 . . . . . 1 G H8 . 51337 1 7 . 1 . 1 1 1 DG C8 C 13 136.175 0.000 . 1 . . . . . 1 G C8 . 51337 1 8 . 1 . 1 2 2 DC H1' H 1 5.673 0.001 . 1 . . . . . 2 C H1' . 51337 1 9 . 1 . 1 2 2 DC H2' H 1 2.027 0.001 . 1 . . . . . 2 C H2' . 51337 1 10 . 1 . 1 2 2 DC H2'' H 1 2.393 0.003 . 1 . . . . . 2 C H2'' . 51337 1 11 . 1 . 1 2 2 DC H3' H 1 4.848 0.001 . 1 . . . . . 2 C H3' . 51337 1 12 . 1 . 1 2 2 DC H5 H 1 5.381 0.001 . 1 . . . . . 2 C H5 . 51337 1 13 . 1 . 1 2 2 DC H6 H 1 7.365 0.000 . 1 . . . . . 2 C H6 . 51337 1 14 . 1 . 1 2 2 DC H41 H 1 8.421 0.000 . 1 . . . . . 2 C H41 . 51337 1 15 . 1 . 1 2 2 DC H42 H 1 6.439 0.000 . 1 . . . . . 2 C H42 . 51337 1 16 . 1 . 1 2 2 DC C6 C 13 140.163 0.000 . 1 . . . . . 2 C C6 . 51337 1 17 . 1 . 1 3 3 DG H1 H 1 12.717 0.002 . 1 . . . . . 3 G H1 . 51337 1 18 . 1 . 1 3 3 DG H1' H 1 5.646 0.003 . 1 . . . . . 3 G H1' . 51337 1 19 . 1 . 1 3 3 DG H2' H 1 2.693 0.000 . 1 . . . . . 3 G H2' . 51337 1 20 . 1 . 1 3 3 DG H2'' H 1 2.813 0.001 . 1 . . . . . 3 G H2'' . 51337 1 21 . 1 . 1 3 3 DG H3' H 1 5.011 0.000 . 1 . . . . . 3 G H3' . 51337 1 22 . 1 . 1 3 3 DG H8 H 1 7.876 0.001 . 1 . . . . . 3 G H8 . 51337 1 23 . 1 . 1 3 3 DG C8 C 13 135.606 0.000 . 1 . . . . . 3 G C8 . 51337 1 24 . 1 . 1 3 3 DG N1 N 15 147.219 0.000 . 1 . . . . . 3 G N1 . 51337 1 25 . 1 . 1 4 4 DA H1' H 1 6.228 0.002 . 1 . . . . . 4 A H1' . 51337 1 26 . 1 . 1 4 4 DA H2 H 1 7.774 0.001 . 1 . . . . . 4 A H2 . 51337 1 27 . 1 . 1 4 4 DA H2' H 1 2.567 0.000 . 1 . . . . . 4 A H2' . 51337 1 28 . 1 . 1 4 4 DA H2'' H 1 2.926 0.001 . 1 . . . . . 4 A H2'' . 51337 1 29 . 1 . 1 4 4 DA H3' H 1 5.007 0.001 . 1 . . . . . 4 A H3' . 51337 1 30 . 1 . 1 4 4 DA H8 H 1 8.159 0.001 . 1 . . . . . 4 A H8 . 51337 1 31 . 1 . 1 4 4 DA C8 C 13 138.596 0.000 . 1 . . . . . 4 A C8 . 51337 1 32 . 1 . 1 5 5 DT H1' H 1 5.845 0.005 . 1 . . . . . 5 T H1' . 51337 1 33 . 1 . 1 5 5 DT H2' H 1 1.926 0.001 . 1 . . . . . 5 T H2' . 51337 1 34 . 1 . 1 5 5 DT H2'' H 1 2.466 0.004 . 1 . . . . . 5 T H2'' . 51337 1 35 . 1 . 1 5 5 DT H3 H 1 13.360 0.003 . 1 . . . . . 5 T H3 . 51337 1 36 . 1 . 1 5 5 DT H3' H 1 4.837 0.000 . 1 . . . . . 5 T H3' . 51337 1 37 . 1 . 1 5 5 DT H6 H 1 6.860 0.000 . 1 . . . . . 5 T H6 . 51337 1 38 . 1 . 1 5 5 DT H71 H 1 1.296 0.000 . 1 . . . . . 5 T H71 . 51337 1 39 . 1 . 1 5 5 DT H72 H 1 1.296 0.000 . 1 . . . . . 5 T H72 . 51337 1 40 . 1 . 1 5 5 DT H73 H 1 1.296 0.000 . 1 . . . . . 5 T H73 . 51337 1 41 . 1 . 1 5 5 DT C6 C 13 135.260 0.000 . 1 . . . . . 5 T C6 . 51337 1 42 . 1 . 1 5 5 DT N3 N 15 158.771 0.000 . 1 . . . . . 5 T N3 . 51337 1 43 . 1 . 1 6 6 1CC H1' H 1 5.537 0.001 . 1 . . . . . 6 caC H1' . 51337 1 44 . 1 . 1 6 6 1CC H2' H 1 2.024 0.002 . 1 . . . . . 6 caC H2' . 51337 1 45 . 1 . 1 6 6 1CC H2'' H 1 2.373 0.001 . 1 . . . . . 6 caC H2'' . 51337 1 46 . 1 . 1 6 6 1CC H3' H 1 4.811 0.001 . 1 . . . . . 6 caC H3' . 51337 1 47 . 1 . 1 6 6 1CC H6 H 1 7.949 0.003 . 1 . . . . . 6 caC H6 . 51337 1 48 . 1 . 1 6 6 1CC H41 H 1 8.785 0.000 . 1 . . . . . 6 caC H41 . 51337 1 49 . 1 . 1 6 6 1CC H42 H 1 8.581 0.001 . 1 . . . . . 6 caC H42 . 51337 1 50 . 1 . 1 7 7 DG H1 H 1 12.437 0.000 . 1 . . . . . 7 G H1 . 51337 1 51 . 1 . 1 7 7 DG H1' H 1 5.644 0.001 . 1 . . . . . 7 G H1' . 51337 1 52 . 1 . 1 7 7 DG H2' H 1 2.675 0.002 . 1 . . . . . 7 G H2' . 51337 1 53 . 1 . 1 7 7 DG H2'' H 1 2.777 0.001 . 1 . . . . . 7 G H2'' . 51337 1 54 . 1 . 1 7 7 DG H3' H 1 4.987 0.000 . 1 . . . . . 7 G H3' . 51337 1 55 . 1 . 1 7 7 DG H8 H 1 7.854 0.003 . 1 . . . . . 7 G H8 . 51337 1 56 . 1 . 1 7 7 DG C8 C 13 135.782 0.000 . 1 . . . . . 7 G C8 . 51337 1 57 . 1 . 1 7 7 DG N1 N 15 146.746 0.000 . 1 . . . . . 7 G N1 . 51337 1 58 . 1 . 1 8 8 DA H1' H 1 6.199 0.001 . 1 . . . . . 8 A H1' . 51337 1 59 . 1 . 1 8 8 DA H2 H 1 7.754 0.000 . 1 . . . . . 8 A H2 . 51337 1 60 . 1 . 1 8 8 DA H2' H 1 2.558 0.001 . 1 . . . . . 8 A H2' . 51337 1 61 . 1 . 1 8 8 DA H2'' H 1 2.886 0.000 . 1 . . . . . 8 A H2'' . 51337 1 62 . 1 . 1 8 8 DA H3' H 1 4.968 0.001 . 1 . . . . . 8 A H3' . 51337 1 63 . 1 . 1 8 8 DA H8 H 1 8.090 0.000 . 1 . . . . . 8 A H8 . 51337 1 64 . 1 . 1 8 8 DA C8 C 13 138.302 0.000 . 1 . . . . . 8 A C8 . 51337 1 65 . 1 . 1 9 9 DT H1' H 1 5.892 0.001 . 1 . . . . . 9 T H1' . 51337 1 66 . 1 . 1 9 9 DT H2' H 1 2.022 0.001 . 1 . . . . . 9 T H2' . 51337 1 67 . 1 . 1 9 9 DT H2'' H 1 2.426 0.000 . 1 . . . . . 9 T H2'' . 51337 1 68 . 1 . 1 9 9 DT H3 H 1 13.498 0.003 . 1 . . . . . 9 T H3 . 51337 1 69 . 1 . 1 9 9 DT H3' H 1 4.829 0.001 . 1 . . . . . 9 T H3' . 51337 1 70 . 1 . 1 9 9 DT H6 H 1 7.131 0.000 . 1 . . . . . 9 T H6 . 51337 1 71 . 1 . 1 9 9 DT H71 H 1 1.306 0.000 . 1 . . . . . 9 T H71 . 51337 1 72 . 1 . 1 9 9 DT H72 H 1 1.306 0.000 . 1 . . . . . 9 T H72 . 51337 1 73 . 1 . 1 9 9 DT H73 H 1 1.306 0.000 . 1 . . . . . 9 T H73 . 51337 1 74 . 1 . 1 9 9 DT C6 C 13 135.760 0.000 . 1 . . . . . 9 T C6 . 51337 1 75 . 1 . 1 9 9 DT N3 N 15 158.918 0.000 . 1 . . . . . 9 T N3 . 51337 1 76 . 1 . 1 10 10 DC H1' H 1 5.695 0.001 . 1 . . . . . 10 C H1' . 51337 1 77 . 1 . 1 10 10 DC H2' H 1 2.011 0.002 . 1 . . . . . 10 C H2' . 51337 1 78 . 1 . 1 10 10 DC H2'' H 1 2.381 0.001 . 1 . . . . . 10 C H2'' . 51337 1 79 . 1 . 1 10 10 DC H3' H 1 4.826 0.002 . 1 . . . . . 10 C H3' . 51337 1 80 . 1 . 1 10 10 DC H5 H 1 5.587 0.000 . 1 . . . . . 10 C H5 . 51337 1 81 . 1 . 1 10 10 DC H6 H 1 7.417 0.001 . 1 . . . . . 10 C H6 . 51337 1 82 . 1 . 1 10 10 DC H41 H 1 8.386 0.000 . 1 . . . . . 10 C H41 . 51337 1 83 . 1 . 1 10 10 DC H42 H 1 6.699 0.000 . 1 . . . . . 10 C H42 . 51337 1 84 . 1 . 1 10 10 DC C6 C 13 140.901 0.000 . 1 . . . . . 10 C C6 . 51337 1 85 . 1 . 1 11 11 DG H1 H 1 13.009 0.001 . 1 . . . . . 11 G H1 . 51337 1 86 . 1 . 1 11 11 DG H1' H 1 5.945 0.000 . 1 . . . . . 11 G H1' . 51337 1 87 . 1 . 1 11 11 DG H2' H 1 2.604 0.000 . 1 . . . . . 11 G H2' . 51337 1 88 . 1 . 1 11 11 DG H2'' H 1 2.721 0.002 . 1 . . . . . 11 G H2'' . 51337 1 89 . 1 . 1 11 11 DG H3' H 1 4.967 0.000 . 1 . . . . . 11 G H3' . 51337 1 90 . 1 . 1 11 11 DG H8 H 1 7.896 0.000 . 1 . . . . . 11 G H8 . 51337 1 91 . 1 . 1 11 11 DG C8 C 13 135.652 0.000 . 1 . . . . . 11 G C8 . 51337 1 92 . 1 . 1 11 11 DG N1 N 15 147.442 0.000 . 1 . . . . . 11 G N1 . 51337 1 93 . 1 . 1 12 12 DC H1' H 1 6.185 0.000 . 1 . . . . . 12 C H1' . 51337 1 94 . 1 . 1 12 12 DC H2' H 1 2.152 0.000 . 1 . . . . . 12 C H2' . 51337 1 95 . 1 . 1 12 12 DC H2'' H 1 2.179 0.000 . 1 . . . . . 12 C H2'' . 51337 1 96 . 1 . 1 12 12 DC H3' H 1 4.492 0.001 . 1 . . . . . 12 C H3' . 51337 1 97 . 1 . 1 12 12 DC H5 H 1 5.523 0.000 . 1 . . . . . 12 C H5 . 51337 1 98 . 1 . 1 12 12 DC H6 H 1 7.460 0.001 . 1 . . . . . 12 C H6 . 51337 1 99 . 1 . 1 12 12 DC C6 C 13 140.623 0.000 . 1 . . . . . 12 C C6 . 51337 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51337 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name '5caC-containing 12mer dsDNA pH 5.8' _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 4 '2D 1H-13C HSQC' . . . 51337 2 5 '2D 1H-15N HSQC' . . . 51337 2 6 '2D 1H-1H NOESY' . . . 51337 2 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 1 $software_1 . . 51337 2 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 5.969 0.001 . 1 . . . . . 1 G H1' . 51337 2 2 . 1 . 1 1 1 DG H2' H 1 2.563 0.001 . 1 . . . . . 1 G H2' . 51337 2 3 . 1 . 1 1 1 DG H2'' H 1 2.745 0.002 . 1 . . . . . 1 G H2'' . 51337 2 4 . 1 . 1 1 1 DG H3' H 1 4.832 0.003 . 1 . . . . . 1 G H3' . 51337 2 5 . 1 . 1 1 1 DG H5' H 1 3.700 0.000 . 1 . . . . . 1 G H5' . 51337 2 6 . 1 . 1 1 1 DG H8 H 1 7.928 0.000 . 1 . . . . . 1 G H8 . 51337 2 7 . 1 . 1 1 1 DG C8 C 13 136.266 0.000 . 1 . . . . . 1 G C8 . 51337 2 8 . 1 . 1 2 2 DC H1' H 1 5.664 0.003 . 1 . . . . . 2 C H1' . 51337 2 9 . 1 . 1 2 2 DC H2' H 1 2.029 0.001 . 1 . . . . . 2 C H2' . 51337 2 10 . 1 . 1 2 2 DC H2'' H 1 2.390 0.001 . 1 . . . . . 2 C H2'' . 51337 2 11 . 1 . 1 2 2 DC H3' H 1 4.845 0.000 . 1 . . . . . 2 C H3' . 51337 2 12 . 1 . 1 2 2 DC H5 H 1 5.393 0.000 . 1 . . . . . 2 C H5 . 51337 2 13 . 1 . 1 2 2 DC H6 H 1 7.368 0.001 . 1 . . . . . 2 C H6 . 51337 2 14 . 1 . 1 2 2 DC H41 H 1 8.420 0.001 . 1 . . . . . 2 C H41 . 51337 2 15 . 1 . 1 2 2 DC H42 H 1 6.464 0.001 . 1 . . . . . 2 C H42 . 51337 2 16 . 1 . 1 2 2 DC C6 C 13 140.221 0.000 . 1 . . . . . 2 C C6 . 51337 2 17 . 1 . 1 3 3 DG H1 H 1 12.712 0.003 . 1 . . . . . 3 G H1 . 51337 2 18 . 1 . 1 3 3 DG H1' H 1 5.646 0.002 . 1 . . . . . 3 G H1' . 51337 2 19 . 1 . 1 3 3 DG H2' H 1 2.696 0.001 . 1 . . . . . 3 G H2' . 51337 2 20 . 1 . 1 3 3 DG H2'' H 1 2.808 0.001 . 1 . . . . . 3 G H2'' . 51337 2 21 . 1 . 1 3 3 DG H3' H 1 5.010 0.000 . 1 . . . . . 3 G H3' . 51337 2 22 . 1 . 1 3 3 DG H8 H 1 7.876 0.006 . 1 . . . . . 3 G H8 . 51337 2 23 . 1 . 1 3 3 DG C8 C 13 135.640 0.000 . 1 . . . . . 3 G C8 . 51337 2 24 . 1 . 1 3 3 DG N1 N 15 147.226 0.000 . 1 . . . . . 3 G N1 . 51337 2 25 . 1 . 1 4 4 DA H1' H 1 6.228 0.000 . 1 . . . . . 4 A H1' . 51337 2 26 . 1 . 1 4 4 DA H2 H 1 7.774 0.000 . 1 . . . . . 4 A H2 . 51337 2 27 . 1 . 1 4 4 DA H2' H 1 2.580 0.000 . 1 . . . . . 4 A H2' . 51337 2 28 . 1 . 1 4 4 DA H2'' H 1 2.922 0.001 . 1 . . . . . 4 A H2'' . 51337 2 29 . 1 . 1 4 4 DA H3' H 1 4.996 0.001 . 1 . . . . . 4 A H3' . 51337 2 30 . 1 . 1 4 4 DA H8 H 1 8.152 0.001 . 1 . . . . . 4 A H8 . 51337 2 31 . 1 . 1 4 4 DA C8 C 13 138.595 0.000 . 1 . . . . . 4 A C8 . 51337 2 32 . 1 . 1 5 5 DT H1' H 1 5.849 0.001 . 1 . . . . . 5 T H1' . 51337 2 33 . 1 . 1 5 5 DT H2' H 1 1.941 0.001 . 1 . . . . . 5 T H2' . 51337 2 34 . 1 . 1 5 5 DT H2'' H 1 2.476 0.001 . 1 . . . . . 5 T H2'' . 51337 2 35 . 1 . 1 5 5 DT H3 H 1 13.364 0.002 . 1 . . . . . 5 T H3 . 51337 2 36 . 1 . 1 5 5 DT H3' H 1 4.831 0.001 . 1 . . . . . 5 T H3' . 51337 2 37 . 1 . 1 5 5 DT H6 H 1 6.881 0.001 . 1 . . . . . 5 T H6 . 51337 2 38 . 1 . 1 5 5 DT H71 H 1 1.291 0.000 . 1 . . . . . 5 T H71 . 51337 2 39 . 1 . 1 5 5 DT H72 H 1 1.291 0.000 . 1 . . . . . 5 T H72 . 51337 2 40 . 1 . 1 5 5 DT H73 H 1 1.291 0.000 . 1 . . . . . 5 T H73 . 51337 2 41 . 1 . 1 5 5 DT C6 C 13 135.282 0.000 . 1 . . . . . 5 T C6 . 51337 2 42 . 1 . 1 5 5 DT N3 N 15 158.821 0.000 . 1 . . . . . 5 T N3 . 51337 2 43 . 1 . 1 6 6 1CC H1' H 1 5.559 0.001 . 1 . . . . . 6 caC H1' . 51337 2 44 . 1 . 1 6 6 1CC H2' H 1 2.025 0.000 . 1 . . . . . 6 caC H2' . 51337 2 45 . 1 . 1 6 6 1CC H2'' H 1 2.380 0.001 . 1 . . . . . 6 caC H2'' . 51337 2 46 . 1 . 1 6 6 1CC H3' H 1 4.808 0.001 . 1 . . . . . 6 caC H3' . 51337 2 47 . 1 . 1 6 6 1CC H6 H 1 7.990 0.002 . 1 . . . . . 6 caC H6 . 51337 2 48 . 1 . 1 6 6 1CC H41 H 1 8.835 0.000 . 1 . . . . . 6 caC H41 . 51337 2 49 . 1 . 1 6 6 1CC H42 H 1 8.436 0.001 . 1 . . . . . 6 caC H42 . 51337 2 50 . 1 . 1 7 7 DG H1 H 1 12.381 0.003 . 1 . . . . . 7 G H1 . 51337 2 51 . 1 . 1 7 7 DG H1' H 1 5.672 0.001 . 1 . . . . . 7 G H1' . 51337 2 52 . 1 . 1 7 7 DG H2' H 1 2.676 0.002 . 1 . . . . . 7 G H2' . 51337 2 53 . 1 . 1 7 7 DG H2'' H 1 2.787 0.000 . 1 . . . . . 7 G H2'' . 51337 2 54 . 1 . 1 7 7 DG H3' H 1 4.982 0.000 . 1 . . . . . 7 G H3' . 51337 2 55 . 1 . 1 7 7 DG H8 H 1 7.859 0.005 . 1 . . . . . 7 G H8 . 51337 2 56 . 1 . 1 7 7 DG C8 C 13 135.768 0.000 . 1 . . . . . 7 G C8 . 51337 2 57 . 1 . 1 7 7 DG N1 N 15 146.584 0.000 . 1 . . . . . 7 G N1 . 51337 2 58 . 1 . 1 8 8 DA H1' H 1 6.192 0.000 . 1 . . . . . 8 A H1' . 51337 2 59 . 1 . 1 8 8 DA H2 H 1 7.742 0.000 . 1 . . . . . 8 A H2 . 51337 2 60 . 1 . 1 8 8 DA H2' H 1 2.544 0.000 . 1 . . . . . 8 A H2' . 51337 2 61 . 1 . 1 8 8 DA H2'' H 1 2.878 0.001 . 1 . . . . . 8 A H2'' . 51337 2 62 . 1 . 1 8 8 DA H3' H 1 4.956 0.000 . 1 . . . . . 8 A H3' . 51337 2 63 . 1 . 1 8 8 DA H8 H 1 8.062 0.001 . 1 . . . . . 8 A H8 . 51337 2 64 . 1 . 1 8 8 DA C8 C 13 138.277 0.000 . 1 . . . . . 8 A C8 . 51337 2 65 . 1 . 1 9 9 DT H1' H 1 5.894 0.000 . 1 . . . . . 9 T H1' . 51337 2 66 . 1 . 1 9 9 DT H2' H 1 2.021 0.000 . 1 . . . . . 9 T H2' . 51337 2 67 . 1 . 1 9 9 DT H2'' H 1 2.424 0.001 . 1 . . . . . 9 T H2'' . 51337 2 68 . 1 . 1 9 9 DT H3 H 1 13.499 0.003 . 1 . . . . . 9 T H3 . 51337 2 69 . 1 . 1 9 9 DT H3' H 1 4.829 0.000 . 1 . . . . . 9 T H3' . 51337 2 70 . 1 . 1 9 9 DT H6 H 1 7.135 0.000 . 1 . . . . . 9 T H6 . 51337 2 71 . 1 . 1 9 9 DT H71 H 1 1.298 0.000 . 1 . . . . . 9 T H71 . 51337 2 72 . 1 . 1 9 9 DT H72 H 1 1.298 0.000 . 1 . . . . . 9 T H72 . 51337 2 73 . 1 . 1 9 9 DT H73 H 1 1.298 0.000 . 1 . . . . . 9 T H73 . 51337 2 74 . 1 . 1 9 9 DT C6 C 13 135.807 0.000 . 1 . . . . . 9 T C6 . 51337 2 75 . 1 . 1 9 9 DT N3 N 15 158.913 0.000 . 1 . . . . . 9 T N3 . 51337 2 76 . 1 . 1 10 10 DC H1' H 1 5.692 0.001 . 1 . . . . . 10 C H1' . 51337 2 77 . 1 . 1 10 10 DC H2' H 1 2.011 0.001 . 1 . . . . . 10 C H2' . 51337 2 78 . 1 . 1 10 10 DC H2'' H 1 2.378 0.001 . 1 . . . . . 10 C H2'' . 51337 2 79 . 1 . 1 10 10 DC H3' H 1 4.827 0.000 . 1 . . . . . 10 C H3' . 51337 2 80 . 1 . 1 10 10 DC H5 H 1 5.587 0.001 . 1 . . . . . 10 C H5 . 51337 2 81 . 1 . 1 10 10 DC H6 H 1 7.419 0.001 . 1 . . . . . 10 C H6 . 51337 2 82 . 1 . 1 10 10 DC H41 H 1 8.382 0.000 . 1 . . . . . 10 C H41 . 51337 2 83 . 1 . 1 10 10 DC H42 H 1 6.708 0.001 . 1 . . . . . 10 C H42 . 51337 2 84 . 1 . 1 10 10 DC C6 C 13 140.934 0.000 . 1 . . . . . 10 C C6 . 51337 2 85 . 1 . 1 11 11 DG H1 H 1 12.995 0.002 . 1 . . . . . 11 G H1 . 51337 2 86 . 1 . 1 11 11 DG H1' H 1 5.951 0.000 . 1 . . . . . 11 G H1' . 51337 2 87 . 1 . 1 11 11 DG H2' H 1 2.611 0.001 . 1 . . . . . 11 G H2' . 51337 2 88 . 1 . 1 11 11 DG H2'' H 1 2.718 0.001 . 1 . . . . . 11 G H2'' . 51337 2 89 . 1 . 1 11 11 DG H3' H 1 4.968 0.000 . 1 . . . . . 11 G H3' . 51337 2 90 . 1 . 1 11 11 DG H8 H 1 7.899 0.000 . 1 . . . . . 11 G H8 . 51337 2 91 . 1 . 1 11 11 DG C8 C 13 135.705 0.000 . 1 . . . . . 11 G C8 . 51337 2 92 . 1 . 1 11 11 DG N1 N 15 147.442 0.000 . 1 . . . . . 11 G N1 . 51337 2 93 . 1 . 1 12 12 DC H1' H 1 6.188 0.000 . 1 . . . . . 12 C H1' . 51337 2 94 . 1 . 1 12 12 DC H2' H 1 2.158 0.000 . 1 . . . . . 12 C H2' . 51337 2 95 . 1 . 1 12 12 DC H2'' H 1 2.194 0.000 . 1 . . . . . 12 C H2'' . 51337 2 96 . 1 . 1 12 12 DC H3' H 1 4.492 0.000 . 1 . . . . . 12 C H3' . 51337 2 97 . 1 . 1 12 12 DC H5 H 1 5.540 0.000 . 1 . . . . . 12 C H5 . 51337 2 98 . 1 . 1 12 12 DC H6 H 1 7.477 0.001 . 1 . . . . . 12 C H6 . 51337 2 99 . 1 . 1 12 12 DC C6 C 13 140.764 0.000 . 1 . . . . . 12 C C6 . 51337 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 51337 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name '5caC-containing 12mer dsDNA pH 4.7' _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 7 '2D 1H-13C HSQC' . . . 51337 3 8 '2D 1H-15N HSQC' . . . 51337 3 9 '2D 1H-1H NOESY' . . . 51337 3 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 1 $software_1 . . 51337 3 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 5.968 0.000 . 1 . . . . . 1 G H1' . 51337 3 2 . 1 . 1 1 1 DG H2' H 1 2.560 0.001 . 1 . . . . . 1 G H2' . 51337 3 3 . 1 . 1 1 1 DG H2'' H 1 2.731 0.002 . 1 . . . . . 1 G H2'' . 51337 3 4 . 1 . 1 1 1 DG H3' H 1 4.824 0.001 . 1 . . . . . 1 G H3' . 51337 3 5 . 1 . 1 1 1 DG H8 H 1 7.921 0.000 . 1 . . . . . 1 G H8 . 51337 3 6 . 1 . 1 1 1 DG C8 C 13 136.341 0.000 . 1 . . . . . 1 G C8 . 51337 3 7 . 1 . 1 2 2 DC H1' H 1 5.646 0.000 . 1 . . . . . 2 C H1' . 51337 3 8 . 1 . 1 2 2 DC H2' H 1 2.037 0.000 . 1 . . . . . 2 C H2' . 51337 3 9 . 1 . 1 2 2 DC H2'' H 1 2.390 0.001 . 1 . . . . . 2 C H2'' . 51337 3 10 . 1 . 1 2 2 DC H3' H 1 4.842 0.001 . 1 . . . . . 2 C H3' . 51337 3 11 . 1 . 1 2 2 DC H5 H 1 5.418 0.001 . 1 . . . . . 2 C H5 . 51337 3 12 . 1 . 1 2 2 DC H6 H 1 7.379 0.000 . 1 . . . . . 2 C H6 . 51337 3 13 . 1 . 1 2 2 DC H41 H 1 8.422 0.000 . 1 . . . . . 2 C H41 . 51337 3 14 . 1 . 1 2 2 DC H42 H 1 6.515 0.000 . 1 . . . . . 2 C H42 . 51337 3 15 . 1 . 1 2 2 DC C6 C 13 140.263 0.000 . 1 . . . . . 2 C C6 . 51337 3 16 . 1 . 1 3 3 DG H1 H 1 12.706 0.001 . 1 . . . . . 3 G H1 . 51337 3 17 . 1 . 1 3 3 DG H1' H 1 5.642 0.001 . 1 . . . . . 3 G H1' . 51337 3 18 . 1 . 1 3 3 DG H2' H 1 2.700 0.001 . 1 . . . . . 3 G H2' . 51337 3 19 . 1 . 1 3 3 DG H2'' H 1 2.805 0.001 . 1 . . . . . 3 G H2'' . 51337 3 20 . 1 . 1 3 3 DG H3' H 1 5.010 0.001 . 1 . . . . . 3 G H3' . 51337 3 21 . 1 . 1 3 3 DG H8 H 1 7.885 0.001 . 1 . . . . . 3 G H8 . 51337 3 22 . 1 . 1 3 3 DG C8 C 13 135.640 0.000 . 1 . . . . . 3 G C8 . 51337 3 23 . 1 . 1 3 3 DG N1 N 15 147.209 0.000 . 1 . . . . . 3 G N1 . 51337 3 24 . 1 . 1 4 4 DA H1' H 1 6.232 0.002 . 1 . . . . . 4 A H1' . 51337 3 25 . 1 . 1 4 4 DA H2 H 1 7.777 0.000 . 1 . . . . . 4 A H2 . 51337 3 26 . 1 . 1 4 4 DA H2' H 1 2.597 0.001 . 1 . . . . . 4 A H2' . 51337 3 27 . 1 . 1 4 4 DA H2'' H 1 2.918 0.001 . 1 . . . . . 4 A H2'' . 51337 3 28 . 1 . 1 4 4 DA H3' H 1 4.984 0.000 . 1 . . . . . 4 A H3' . 51337 3 29 . 1 . 1 4 4 DA H8 H 1 8.147 0.000 . 1 . . . . . 4 A H8 . 51337 3 30 . 1 . 1 4 4 DA C8 C 13 138.549 0.000 . 1 . . . . . 4 A C8 . 51337 3 31 . 1 . 1 5 5 DT H1' H 1 5.852 0.002 . 1 . . . . . 5 T H1' . 51337 3 32 . 1 . 1 5 5 DT H2' H 1 1.960 0.000 . 1 . . . . . 5 T H2' . 51337 3 33 . 1 . 1 5 5 DT H2'' H 1 2.493 0.000 . 1 . . . . . 5 T H2'' . 51337 3 34 . 1 . 1 5 5 DT H3 H 1 13.372 0.000 . 1 . . . . . 5 T H3 . 51337 3 35 . 1 . 1 5 5 DT H3' H 1 4.828 0.001 . 1 . . . . . 5 T H3' . 51337 3 36 . 1 . 1 5 5 DT H6 H 1 6.909 0.000 . 1 . . . . . 5 T H6 . 51337 3 37 . 1 . 1 5 5 DT H71 H 1 1.291 0.000 . 1 . . . . . 5 T H71 . 51337 3 38 . 1 . 1 5 5 DT H72 H 1 1.291 0.000 . 1 . . . . . 5 T H72 . 51337 3 39 . 1 . 1 5 5 DT H73 H 1 1.291 0.000 . 1 . . . . . 5 T H73 . 51337 3 40 . 1 . 1 5 5 DT C6 C 13 135.251 0.000 . 1 . . . . . 5 T C6 . 51337 3 41 . 1 . 1 5 5 DT N3 N 15 158.863 0.000 . 1 . . . . . 5 T N3 . 51337 3 42 . 1 . 1 6 6 1CC H1' H 1 5.586 0.003 . 1 . . . . . 6 caC H1' . 51337 3 43 . 1 . 1 6 6 1CC H2' H 1 2.022 0.002 . 1 . . . . . 6 caC H2' . 51337 3 44 . 1 . 1 6 6 1CC H2'' H 1 2.394 0.001 . 1 . . . . . 6 caC H2'' . 51337 3 45 . 1 . 1 6 6 1CC H3' H 1 4.803 0.000 . 1 . . . . . 6 caC H3' . 51337 3 46 . 1 . 1 6 6 1CC H6 H 1 8.040 0.003 . 1 . . . . . 6 caC H6 . 51337 3 47 . 1 . 1 6 6 1CC H41 H 1 8.894 0.000 . 1 . . . . . 6 caC H41 . 51337 3 48 . 1 . 1 6 6 1CC H42 H 1 8.272 0.001 . 1 . . . . . 6 caC H42 . 51337 3 49 . 1 . 1 6 6 1CC C6 C 13 145.920 0.000 . 1 . . . . . 6 caC C6 . 51337 3 50 . 1 . 1 7 7 DG H1 H 1 12.317 0.003 . 1 . . . . . 7 G H1 . 51337 3 51 . 1 . 1 7 7 DG H1' H 1 5.706 0.001 . 1 . . . . . 7 G H1' . 51337 3 52 . 1 . 1 7 7 DG H2' H 1 2.679 0.002 . 1 . . . . . 7 G H2' . 51337 3 53 . 1 . 1 7 7 DG H2'' H 1 2.798 0.000 . 1 . . . . . 7 G H2'' . 51337 3 54 . 1 . 1 7 7 DG H3' H 1 4.981 0.001 . 1 . . . . . 7 G H3' . 51337 3 55 . 1 . 1 7 7 DG H8 H 1 7.867 0.001 . 1 . . . . . 7 G H8 . 51337 3 56 . 1 . 1 7 7 DG C8 C 13 135.814 0.000 . 1 . . . . . 7 G C8 . 51337 3 57 . 1 . 1 7 7 DG N1 N 15 146.438 0.000 . 1 . . . . . 7 G N1 . 51337 3 58 . 1 . 1 8 8 DA H1' H 1 6.183 0.001 . 1 . . . . . 8 A H1' . 51337 3 59 . 1 . 1 8 8 DA H2 H 1 7.730 0.000 . 1 . . . . . 8 A H2 . 51337 3 60 . 1 . 1 8 8 DA H2' H 1 2.530 0.001 . 1 . . . . . 8 A H2' . 51337 3 61 . 1 . 1 8 8 DA H2'' H 1 2.872 0.000 . 1 . . . . . 8 A H2'' . 51337 3 62 . 1 . 1 8 8 DA H3' H 1 4.944 0.001 . 1 . . . . . 8 A H3' . 51337 3 63 . 1 . 1 8 8 DA H8 H 1 8.032 0.001 . 1 . . . . . 8 A H8 . 51337 3 64 . 1 . 1 8 8 DA C8 C 13 138.199 0.000 . 1 . . . . . 8 A C8 . 51337 3 65 . 1 . 1 9 9 DT H1' H 1 5.900 0.001 . 1 . . . . . 9 T H1' . 51337 3 66 . 1 . 1 9 9 DT H2' H 1 2.022 0.000 . 1 . . . . . 9 T H2' . 51337 3 67 . 1 . 1 9 9 DT H2'' H 1 2.423 0.001 . 1 . . . . . 9 T H2'' . 51337 3 68 . 1 . 1 9 9 DT H3 H 1 13.500 0.003 . 1 . . . . . 9 T H3 . 51337 3 69 . 1 . 1 9 9 DT H3' H 1 4.830 0.000 . 1 . . . . . 9 T H3' . 51337 3 70 . 1 . 1 9 9 DT H6 H 1 7.142 0.000 . 1 . . . . . 9 T H6 . 51337 3 71 . 1 . 1 9 9 DT H71 H 1 1.290 0.000 . 1 . . . . . 9 T H71 . 51337 3 72 . 1 . 1 9 9 DT H72 H 1 1.290 0.000 . 1 . . . . . 9 T H72 . 51337 3 73 . 1 . 1 9 9 DT H73 H 1 1.290 0.000 . 1 . . . . . 9 T H73 . 51337 3 74 . 1 . 1 9 9 DT C6 C 13 135.819 0.000 . 1 . . . . . 9 T C6 . 51337 3 75 . 1 . 1 9 9 DT N3 N 15 158.910 0.000 . 1 . . . . . 9 T N3 . 51337 3 76 . 1 . 1 10 10 DC H1' H 1 5.686 0.001 . 1 . . . . . 10 C H1' . 51337 3 77 . 1 . 1 10 10 DC H2' H 1 2.013 0.000 . 1 . . . . . 10 C H2' . 51337 3 78 . 1 . 1 10 10 DC H2'' H 1 2.378 0.001 . 1 . . . . . 10 C H2'' . 51337 3 79 . 1 . 1 10 10 DC H3' H 1 4.827 0.002 . 1 . . . . . 10 C H3' . 51337 3 80 . 1 . 1 10 10 DC H5 H 1 5.591 0.001 . 1 . . . . . 10 C H5 . 51337 3 81 . 1 . 1 10 10 DC H6 H 1 7.425 0.000 . 1 . . . . . 10 C H6 . 51337 3 82 . 1 . 1 10 10 DC H41 H 1 8.383 0.001 . 1 . . . . . 10 C H41 . 51337 3 83 . 1 . 1 10 10 DC H42 H 1 6.728 0.002 . 1 . . . . . 10 C H42 . 51337 3 84 . 1 . 1 10 10 DC C6 C 13 140.920 0.000 . 1 . . . . . 10 C C6 . 51337 3 85 . 1 . 1 11 11 DG H1 H 1 12.971 0.000 . 1 . . . . . 11 G H1 . 51337 3 86 . 1 . 1 11 11 DG H1' H 1 5.962 0.004 . 1 . . . . . 11 G H1' . 51337 3 87 . 1 . 1 11 11 DG H2' H 1 2.623 0.000 . 1 . . . . . 11 G H2' . 51337 3 88 . 1 . 1 11 11 DG H2'' H 1 2.710 0.002 . 1 . . . . . 11 G H2'' . 51337 3 89 . 1 . 1 11 11 DG H3' H 1 4.970 0.000 . 1 . . . . . 11 G H3' . 51337 3 90 . 1 . 1 11 11 DG H8 H 1 7.905 0.000 . 1 . . . . . 11 G H8 . 51337 3 91 . 1 . 1 11 11 DG C8 C 13 135.751 0.000 . 1 . . . . . 11 G C8 . 51337 3 92 . 1 . 1 11 11 DG N1 N 15 147.437 0.000 . 1 . . . . . 11 G N1 . 51337 3 93 . 1 . 1 12 12 DC H1' H 1 6.193 0.000 . 1 . . . . . 12 C H1' . 51337 3 94 . 1 . 1 12 12 DC H2' H 1 2.173 0.002 . 1 . . . . . 12 C H2' . 51337 3 95 . 1 . 1 12 12 DC H2'' H 1 2.213 0.001 . 1 . . . . . 12 C H2'' . 51337 3 96 . 1 . 1 12 12 DC H3' H 1 4.492 0.000 . 1 . . . . . 12 C H3' . 51337 3 97 . 1 . 1 12 12 DC H5 H 1 5.569 0.001 . 1 . . . . . 12 C H5 . 51337 3 98 . 1 . 1 12 12 DC H6 H 1 7.507 0.000 . 1 . . . . . 12 C H6 . 51337 3 99 . 1 . 1 12 12 DC C6 C 13 140.953 0.000 . 1 . . . . . 12 C C6 . 51337 3 stop_ save_