data_16226 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of cis-5R,6S-thymine glycol opposite complementary guanine in duplex DNA ; _BMRB_accession_number 16226 _BMRB_flat_file_name bmr16226.str _Entry_type original _Submission_date 2009-03-24 _Accession_date 2009-03-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; When base paired with guanine, exchange between Tg isomers cis-5R,6S-TG and trans-5R,6R-TG was not observed. In addition, the TG can pucker so that the TG CH3 is in an axial or equatorial conformation. This entry is the cis-5R,6S-TG lesion opposite dG with TG CH3 in an axial conformation ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brown Kyle L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 230 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-15 update BMRB 'update DNA residue label to two-letter code' 2009-11-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The cis-(5R,6S)-thymine glycol lesion occupies the wobble position when mismatched with deoxyguanosine in DNA.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19772348 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brown Kyle L. . 2 Basu Ashis K. . 3 Stone Michael P. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 48 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9722 _Page_last 9733 _Year 2009 _Details . loop_ _Keyword 'Thymine Glycol' DNA stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ $DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ _Molecular_mass 3392.232 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence GTGCGXGTTTGT loop_ _Residue_seq_code _Residue_label 1 DG 2 DT 3 DG 4 DC 5 DG 6 CTG 7 DG 8 DT 9 DT 10 DT 11 DG 12 DT stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ _Molecular_mass 3625.425 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ACAAACGCGCAC loop_ _Residue_seq_code _Residue_label 1 DA 2 DC 3 DA 4 DA 5 DA 6 DC 7 DG 8 DC 9 DG 10 DC 11 DA 12 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_CTG _Saveframe_category polymer_residue _Mol_type 'DNA linking' _Name_common (5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHYMIDINE-5'-MONOPHOSPHATE _BMRB_code . _PDB_code CTG _Standard_residue_derivative . _Molecular_mass 356.223 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 18 18:44:36 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C1' C1' C . 0 . ? N1 N1 N . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? C5M C5M C . 0 . ? O5 O5 O . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? OP3 OP3 O . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H73 H73 H . 0 . ? HO5 HO5 H . 0 . ? H3 H3 H . 0 . ? H1' H1' H . 0 . ? H2' H2' H . 0 . ? H2'' H2'' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H4' H4' H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? HOP3 HOP3 H . 0 . ? H6 H6 H . 0 . ? HO6 HO6 H . 0 . ? HOP2 HOP2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING P O5' ? ? DOUB P OP1 ? ? SING P OP3 ? ? SING P OP2 ? ? SING OP2 HOP2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' C3' ? ? SING C4' O4' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C1' N1 ? ? SING C1' C2' ? ? SING C1' H1' ? ? SING N1 C2 ? ? SING N1 C6 ? ? SING C6 C5 ? ? SING C6 O6 ? ? SING C6 H6 ? ? SING O6 HO6 ? ? SING C2 N3 ? ? DOUB C2 O2 ? ? SING N3 C4 ? ? SING N3 H3 ? ? SING C4 C5 ? ? DOUB C4 O4 ? ? SING C5 C5M ? ? SING C5 O5 ? ? SING C5M H71 ? ? SING C5M H72 ? ? SING C5M H73 ? ? SING O5 HO5 ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING C2' H2'' ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING OP3 HOP3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ . . . . . . $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ 'chemical synthesis' . . . . . $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ 1 mM . $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ 1 mM . 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 10 uM 'natural abundance' EDTA 50 uM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ . mM . $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ . mM . 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 10 uM 'natural abundance' EDTA 50 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_MARDIGRAS _Saveframe_category software _Name MARDIGRAS _Version . loop_ _Vendor _Address _Electronic_address 'Borgias, B.A. & James, T.L.' . . stop_ loop_ _Task 'restraint generation' stop_ _Details . save_ save_CORMA _Saveframe_category software _Name CORMA _Version . loop_ _Vendor _Address _Electronic_address 'James T.L.' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_CURVES _Saveframe_category software _Name CURVES _Version . loop_ _Vendor _Address _Electronic_address 'Lavery, R. and Sklenar, H' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_31P-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 31P-1H COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 303 . K pH 7.0 . pH pressure 1.0 . atm 'ionic strength' 0.1 . M stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 . K pH 7.0 . pH pressure 1.0 . atm 'ionic strength' 0.1 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP H 1 'methyl protons' ppm 0 internal direct . . . 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 DG H1' H 5.847 0.002 . 2 1 1 DG H2' H 2.477 0.004 . 3 1 1 DG H2'' H 2.631 0.011 2 4 1 1 DG H3' H 4.660 0.004 . 5 1 1 DG H4' H 4.072 0.004 . 6 1 1 DG H5' H 3.590 0.003 . 7 1 1 DG H5'' H 3.612 0.017 2 8 1 1 DG H8 H 7.788 0.001 1 9 2 2 DT H1' H 5.742 0.006 . 10 2 2 DT H2' H 2.020 0.005 . 11 2 2 DT H2'' H 2.366 0.004 2 12 2 2 DT H3 H 13.620 0.000 1 13 2 2 DT H3' H 4.742 0.005 . 14 2 2 DT H4' H 4.083 0.006 . 15 2 2 DT H5' H 3.972 0.004 . 16 2 2 DT H6 H 7.202 0.002 1 17 2 2 DT H71 H 1.227 0.003 . 18 2 2 DT H72 H 1.227 0.003 . 19 2 2 DT H73 H 1.227 0.003 . 20 3 3 DG H1 H 12.605 0.004 1 21 3 3 DG H1' H 5.734 0.004 . 22 3 3 DG H2' H 2.453 0.005 . 23 3 3 DG H2'' H 2.545 0.007 2 24 3 3 DG H3' H 4.820 0.004 . 25 3 3 DG H4' H 4.207 0.007 . 26 3 3 DG H5' H 3.846 0.006 . 27 3 3 DG H8 H 7.713 0.002 1 28 3 3 DG H22 H 6.364 0.000 2 29 4 4 DC H1' H 5.622 0.003 . 30 4 4 DC H2' H 1.711 0.007 . 31 4 4 DC H2'' H 2.195 0.004 2 32 4 4 DC H3' H 4.658 0.005 . 33 4 4 DC H4' H 4.020 0.003 . 34 4 4 DC H5 H 5.147 0.004 1 35 4 4 DC H5' H 3.970 0.005 . 36 4 4 DC H5'' H 4.050 0.003 2 37 4 4 DC H6 H 7.082 0.002 1 38 4 4 DC H42 H 8.100 0.001 2 39 5 5 DG H1 H 12.821 0.007 1 40 5 5 DG H1' H 5.895 0.005 . 41 5 5 DG H2' H 2.405 0.005 . 42 5 5 DG H2'' H 2.561 0.004 2 43 5 5 DG H3' H 4.787 0.003 . 44 5 5 DG H4' H 4.180 0.003 . 45 5 5 DG H5' H 3.917 0.027 . 46 5 5 DG H5'' H 3.872 0.010 2 47 5 5 DG H8 H 7.719 0.002 1 48 6 6 CTG H1' H 5.462 0.002 . 49 6 6 CTG H2' H 2.061 0.003 . 50 6 6 CTG H2'' H 2.061 0.003 . 51 6 6 CTG H3' H 4.530 0.002 . 52 6 6 CTG H4' H 4.015 0.003 . 53 6 6 CTG H5' H 4.097 0.000 . 54 6 6 CTG H6 H 4.698 0.003 . 55 6 6 CTG H71 H 0.912 0.004 . 56 6 6 CTG H72 H 0.912 0.004 . 57 6 6 CTG H73 H 0.912 0.004 . 58 7 7 DG H1 H 12.671 0.004 1 59 7 7 DG H1' H 5.880 0.005 . 60 7 7 DG H2' H 2.493 0.007 . 61 7 7 DG H2'' H 2.700 0.004 2 62 7 7 DG H3' H 4.774 0.003 . 63 7 7 DG H4' H 4.219 0.010 . 64 7 7 DG H5' H 3.845 0.012 . 65 7 7 DG H5'' H 3.839 0.004 2 66 7 7 DG H8 H 7.811 0.002 1 67 7 7 DG H22 H 6.329 0.000 2 68 8 8 DT H1' H 5.934 0.009 . 69 8 8 DT H2' H 2.005 0.005 . 70 8 8 DT H2'' H 2.454 0.004 2 71 8 8 DT H3 H 13.760 0.004 1 72 8 8 DT H3' H 4.729 0.003 . 73 8 8 DT H4' H 4.095 0.005 . 74 8 8 DT H5' H 4.054 0.007 . 75 8 8 DT H5'' H 4.005 0.003 2 76 8 8 DT H6 H 7.129 0.001 1 77 8 8 DT H71 H 1.162 0.003 . 78 8 8 DT H72 H 1.162 0.003 . 79 8 8 DT H73 H 1.162 0.003 . 80 9 9 DT H1' H 5.963 0.006 . 81 9 9 DT H2' H 1.997 0.006 . 82 9 9 DT H2'' H 2.438 0.007 2 83 9 9 DT H3 H 13.841 0.003 1 84 9 9 DT H3' H 4.732 0.004 . 85 9 9 DT H4' H 4.025 0.013 . 86 9 9 DT H5' H 3.972 0.016 . 87 9 9 DT H5'' H 4.016 0.002 2 88 9 9 DT H6 H 7.299 0.002 1 89 9 9 DT H71 H 1.468 0.004 . 90 9 9 DT H72 H 1.468 0.004 . 91 9 9 DT H73 H 1.468 0.004 . 92 10 10 DT H1' H 5.670 0.002 . 93 10 10 DT H2' H 1.834 0.005 . 94 10 10 DT H2'' H 2.207 0.005 2 95 10 10 DT H3 H 13.763 0.004 1 96 10 10 DT H3' H 4.732 0.004 . 97 10 10 DT H4' H 4.048 0.008 . 98 10 10 DT H5' H 3.965 0.012 . 99 10 10 DT H5'' H 3.929 0.000 2 100 10 10 DT H6 H 7.158 0.002 1 101 10 10 DT H71 H 1.566 0.004 . 102 10 10 DT H72 H 1.566 0.004 . 103 10 10 DT H73 H 1.566 0.004 . 104 11 11 DG H1 H 12.503 0.003 1 105 11 11 DG H1' H 5.912 0.004 . 106 11 11 DG H2' H 2.545 0.004 . 107 11 11 DG H3' H 4.840 0.006 . 108 11 11 DG H4' H 4.237 0.005 . 109 11 11 DG H5' H 3.972 0.004 . 110 11 11 DG H8 H 7.805 0.002 1 111 11 11 DG H22 H 6.487 0.000 2 112 12 12 DT H1' H 6.081 0.004 . 113 12 12 DT H2' H 2.099 0.005 . 114 12 12 DT H3' H 4.384 0.003 . 115 12 12 DT H4' H 3.926 0.005 . 116 12 12 DT H5' H 4.076 0.004 . 117 12 12 DT H6 H 7.264 0.002 1 118 12 12 DT H71 H 1.468 0.003 . 119 12 12 DT H72 H 1.468 0.003 . 120 12 12 DT H73 H 1.468 0.003 . stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 13 1 DA H1' H 6.008 0.004 . 2 13 1 DA H2 H 7.821 0.002 1 3 13 1 DA H2' H 2.429 0.005 . 4 13 1 DA H2'' H 2.579 0.006 2 5 13 1 DA H3' H 4.664 0.003 . 6 13 1 DA H4' H 4.073 0.003 . 7 13 1 DA H5' H 3.554 0.003 . 8 13 1 DA H8 H 8.020 0.001 1 9 14 2 DC H1' H 5.025 0.004 . 10 14 2 DC H2' H 1.828 0.006 . 11 14 2 DC H2'' H 2.070 0.005 2 12 14 2 DC H3' H 4.619 0.005 . 13 14 2 DC H4' H 3.932 0.005 . 14 14 2 DC H5 H 5.347 0.005 1 15 14 2 DC H5' H 3.898 0.020 . 16 14 2 DC H5'' H 3.880 0.000 2 17 14 2 DC H41 H 7.247 0.002 1 18 14 2 DC H42 H 8.160 0.000 . 19 15 3 DA H1' H 5.594 0.003 . 20 15 3 DA H2 H 7.098 0.001 1 21 15 3 DA H2' H 2.568 0.005 . 22 15 3 DA H2'' H 2.661 0.007 2 23 15 3 DA H3' H 4.878 0.004 . 24 15 3 DA H4' H 4.197 0.004 . 25 15 3 DA H5' H 3.839 0.011 . 26 15 3 DA H5'' H 3.942 0.006 2 27 15 3 DA H8 H 8.046 0.001 1 28 15 3 DA H62 H 5.997 0.000 2 29 16 4 DA H1' H 5.698 0.004 . 30 16 4 DA H2 H 7.035 0.002 1 31 16 4 DA H2' H 2.457 0.004 . 32 16 4 DA H2'' H 2.647 0.007 2 33 16 4 DA H3' H 4.887 0.004 . 34 16 4 DA H4' H 4.258 0.004 . 35 16 4 DA H5' H 4.042 0.010 . 36 16 4 DA H5'' H 4.049 0.002 2 37 16 4 DA H8 H 7.941 0.002 1 38 16 4 DA H61 H 7.288 0.000 2 39 16 4 DA H62 H 5.822 0.002 2 40 17 5 DA H1' H 5.866 0.004 . 41 17 5 DA H2 H 7.468 0.025 1 42 17 5 DA H2' H 2.351 0.005 . 43 17 5 DA H2'' H 2.618 0.005 2 44 17 5 DA H3' H 4.804 0.003 . 45 17 5 DA H4' H 4.246 0.004 . 46 17 5 DA H5' H 4.060 0.004 . 47 17 5 DA H8 H 7.857 0.001 1 48 17 5 DA H62 H 5.675 0.000 2 49 18 6 DC H1' H 5.559 0.002 . 50 18 6 DC H2' H 1.719 0.004 . 51 18 6 DC H2'' H 2.186 0.006 2 52 18 6 DC H3' H 4.527 0.003 . 53 18 6 DC H4' H 4.009 0.005 . 54 18 6 DC H5 H 4.988 0.006 1 55 18 6 DC H5' H 3.919 0.006 . 56 18 6 DC H5'' H 4.046 0.004 2 57 18 6 DC H6 H 6.954 0.002 1 58 18 6 DC H42 H 7.803 0.000 2 59 19 7 DG H1' H 5.598 0.009 . 60 19 7 DG H2' H 2.149 0.004 . 61 19 7 DG H2'' H 2.361 0.004 2 62 19 7 DG H3' H 4.678 0.004 . 63 19 7 DG H4' H 4.018 0.004 . 64 19 7 DG H5' H 3.879 0.007 . 65 19 7 DG H5'' H 3.917 0.007 2 66 19 7 DG H8 H 7.420 0.001 1 67 20 8 DC H1' H 5.440 0.003 . 68 20 8 DC H2' H 1.888 0.005 . 69 20 8 DC H2'' H 2.182 0.006 2 70 20 8 DC H3' H 4.661 0.005 . 71 20 8 DC H4' H 3.980 0.002 . 72 20 8 DC H5 H 5.174 0.003 1 73 20 8 DC H5' H 3.884 0.006 . 74 20 8 DC H6 H 7.190 0.002 1 75 21 9 DG H1 H 12.777 0.003 1 76 21 9 DG H1' H 5.732 0.006 . 77 21 9 DG H2' H 2.472 0.004 . 78 21 9 DG H2'' H 2.556 0.008 2 79 21 9 DG H3' H 4.815 0.007 . 80 21 9 DG H4' H 4.203 0.006 . 81 21 9 DG H5' H 3.982 0.006 . 82 21 9 DG H5'' H 3.843 0.000 2 83 21 9 DG H8 H 7.715 0.002 1 84 21 9 DG H22 H 6.304 0.000 2 85 22 10 DC H1' H 5.483 0.003 . 86 22 10 DC H2' H 1.842 0.011 . 87 22 10 DC H2'' H 2.206 0.004 2 88 22 10 DC H3' H 4.662 0.003 . 89 22 10 DC H4' H 4.023 0.000 . 90 22 10 DC H5 H 5.280 0.007 1 91 22 10 DC H6 H 7.193 0.002 1 92 22 10 DC H42 H 8.217 0.000 2 93 23 11 DA H1' H 6.101 0.004 . 94 23 11 DA H2 H 7.692 0.023 1 95 23 11 DA H2' H 2.529 0.005 . 96 23 11 DA H2'' H 2.706 0.005 2 97 23 11 DA H3' H 4.850 0.003 . 98 23 11 DA H4' H 4.236 0.006 . 99 23 11 DA H5' H 3.994 0.009 . 100 23 11 DA H5'' H 3.944 0.001 2 101 23 11 DA H8 H 8.102 0.002 1 102 24 12 DC H1' H 5.920 0.002 . 103 24 12 DC H2' H 1.938 0.003 . 104 24 12 DC H2'' H 1.988 0.007 2 105 24 12 DC H3' H 4.307 0.003 . 106 24 12 DC H4' H 3.862 0.002 . 107 24 12 DC H5 H 5.244 0.006 1 108 24 12 DC H5' H 3.903 0.005 . 109 24 12 DC H5'' H 3.866 0.010 2 110 24 12 DC H6 H 7.207 0.002 1 stop_ save_