data_16225 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of cis-5R,6S-thymine glycol opposite complementary adenine in duplex DNA ; _BMRB_accession_number 16225 _BMRB_flat_file_name bmr16225.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 adenine Thymine glycol is in equilibrium between cis-5R,6S-TG and trans-5R,6R-TG. 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 dA with TG CH3 in an equatorial 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" 231 "31P chemical shifts" 20 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-15 update BMRB 'update DNA residue label to two-letter code' 2010-05-27 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16222 'FAG mutant in chain 1 of 10 residue DNA' 16223 'FAG mutant in single chain of 4 residue DNA' 16226 'TG mutant at 6 in chain 1 of 12 residue DNA' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title "Binding of the human nucleotide excision repair proteins XPA and XPC/HR23B to the 5R-thymine glycol lesion and structure of the cis-(5R,6S) thymine glycol epimer in the 5'-GTgG-3' sequence: destabilization of two base pairs at the lesion site" _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19892827 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brown Kyle L. . 2 Roginskaya Marina . . 3 Zou Yue . . 4 Altamirano Alvin . . 5 Basu Ashis K. . 6 Stone Michael P. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 38 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 428 _Page_last 440 _Year 2010 _Details . loop_ _Keyword DNA 'Thymine Glycol' 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*DAP*DCP*DGP*DCP*DAP*DC)-3')' $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DAP*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*DAP*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*DAP*DCP*DGP*DCP*DAP*DC)-3') _Molecular_mass 3609.425 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ACAAACACGCAC loop_ _Residue_seq_code _Residue_label 1 DA 2 DC 3 DA 4 DA 5 DA 6 DC 7 DA 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 C1' C1' C . 0 . ? C2 C2 C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? C4 C4 C . 0 . ? C4' C4' C . 0 . ? C5 C5 C . 0 . ? C5' C5' C . 0 . ? C5M C5M C . 0 . ? C6 C6 C . 0 . ? H1' H1' H . 0 . ? H2' H2' H . 0 . ? H2'' H2'' H . 0 . ? H3 H3 H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H6 H6 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H73 H73 H . 0 . ? HO3' HO3' H . 0 . ? HO5 HO5 H . 0 . ? HO6 HO6 H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? N1 N1 N . 0 . ? N3 N3 N . 0 . ? O2 O2 O . 0 . ? O3' O3' O . 0 . ? O4 O4 O . 0 . ? O4' O4' O . 0 . ? O5 O5 O . 0 . ? O5' O5' O . 0 . ? O6 O6 O . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? OP3 OP3 O . 0 . ? P P P . 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*DAP*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*DAP*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*DAP*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') 1 mM . $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DAP*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_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 9 loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . 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' 'structure 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 'ionic strength' 0.1 . M pH 7.0 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7.0 . pH pressure 1 . atm temperature 278 . K 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 'phosphoric acid' P 31 phosphorous ppm 0 external 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 5.865 0.003 1 2 1 1 DG H2' H 2.472 0.003 1 3 1 1 DG H2'' H 2.640 0.003 1 4 1 1 DG H3' H 4.668 0.003 1 5 1 1 DG H4' H 4.073 0.003 1 6 1 1 DG H5' H 3.617 0.003 1 7 1 1 DG H5'' H 3.601 0.003 1 8 1 1 DG H8 H 7.794 0.003 1 9 1 1 DG P P 1.358 0.000 1 10 2 2 DT H1' H 5.761 0.003 1 11 2 2 DT H2' H 2.040 0.003 1 12 2 2 DT H2'' H 2.382 0.002 1 13 2 2 DT H3 H 13.670 0.011 1 14 2 2 DT H3' H 4.751 0.003 1 15 2 2 DT H4' H 4.092 0.003 1 16 2 2 DT H5' H 3.977 0.004 1 17 2 2 DT H6 H 7.201 0.003 1 18 2 2 DT H71 H 1.244 0.002 1 19 2 2 DT H72 H 1.244 0.002 1 20 2 2 DT H73 H 1.244 0.002 1 21 2 2 DT P P 1.453 0.000 1 22 3 3 DG H1 H 12.616 0.007 1 23 3 3 DG H1' H 5.754 0.003 1 24 3 3 DG H2' H 2.464 0.002 1 25 3 3 DG H2'' H 2.565 0.003 1 26 3 3 DG H3' H 4.830 0.004 1 27 3 3 DG H4' H 4.221 0.003 1 28 3 3 DG H5' H 3.932 0.004 1 29 3 3 DG H5'' H 4.004 0.003 1 30 3 3 DG H8 H 7.710 0.003 1 31 3 3 DG H22 H 6.353 0.007 1 32 3 3 DG P P 1.407 0.000 1 33 4 4 DC H1' H 5.607 0.003 1 34 4 4 DC H2' H 1.850 0.002 1 35 4 4 DC H2'' H 2.247 0.003 1 36 4 4 DC H3' H 4.641 0.003 1 37 4 4 DC H4' H 4.036 0.003 1 38 4 4 DC H5 H 5.144 0.003 1 39 4 4 DC H5' H 3.999 0.003 1 40 4 4 DC H5'' H 4.075 0.004 1 41 4 4 DC H6 H 7.107 0.003 1 42 4 4 DC H42 H 8.119 0.007 1 43 4 4 DC P P 1.289 0.000 1 44 5 5 DG H1 H 12.905 0.000 1 45 5 5 DG H1' H 5.875 0.003 1 46 5 5 DG H2' H 2.310 0.002 1 47 5 5 DG H2'' H 2.483 0.003 1 48 5 5 DG H3' H 4.725 0.003 1 49 5 5 DG H4' H 4.151 0.002 1 50 5 5 DG H5' H 3.947 0.002 1 51 5 5 DG H8 H 7.639 0.003 1 52 5 5 DG P P 0.841 0.000 1 53 6 6 CTG H1' H 5.630 0.003 1 54 6 6 CTG H2' H 2.065 0.003 1 55 6 6 CTG H2'' H 2.281 0.003 1 56 6 6 CTG H3' H 4.574 0.003 1 57 6 6 CTG H4' H 4.042 0.003 1 58 6 6 CTG H5' H 3.785 0.003 1 59 6 6 CTG H5'' H 3.967 0.005 1 60 6 6 CTG H6 H 4.577 0.004 1 61 6 6 CTG H6x H 4.910 0.003 1 62 6 6 CTG P P 1.765 0.000 1 63 6 6 CTG M7 H 0.488 0.004 1 64 6 6 CTG M7x H 1.240 0.002 1 65 7 7 DG H1 H 12.277 0.008 1 66 7 7 DG H1' H 5.914 0.003 1 67 7 7 DG H2' H 2.501 0.006 1 68 7 7 DG H2'' H 2.719 0.002 1 69 7 7 DG H3' H 4.782 0.003 1 70 7 7 DG H4' H 4.267 0.003 1 71 7 7 DG H5' H 3.937 0.003 1 72 7 7 DG H5'' H 4.023 0.004 1 73 7 7 DG H8 H 7.746 0.003 1 74 7 7 DG H22 H 6.511 0.011 1 75 7 7 DG P P 1.436 0.000 1 76 8 8 DT H1' H 5.906 0.003 1 77 8 8 DT H2' H 1.991 0.004 1 78 8 8 DT H2'' H 2.446 0.005 1 79 8 8 DT H3 H 13.777 0.019 1 80 8 8 DT H3' H 4.732 0.003 1 81 8 8 DT H4' H 4.094 0.004 1 82 8 8 DT H5' H 4.017 0.004 1 83 8 8 DT H6 H 7.122 0.003 1 84 8 8 DT H71 H 1.174 0.002 1 85 8 8 DT H72 H 1.174 0.002 1 86 8 8 DT H73 H 1.174 0.002 1 87 8 8 DT P P 1.377 0.000 1 88 9 9 DT H1' H 5.953 0.003 1 89 9 9 DT H2' H 1.986 0.003 1 90 9 9 DT H2'' H 2.430 0.003 1 91 9 9 DT H3 H 13.849 0.015 1 92 9 9 DT H3' H 4.732 0.003 1 93 9 9 DT H4' H 4.015 0.003 1 94 9 9 DT H6 H 7.290 0.003 1 95 9 9 DT H71 H 1.467 0.002 1 96 9 9 DT H72 H 1.467 0.002 1 97 9 9 DT H73 H 1.467 0.002 1 98 10 10 DT H1' H 5.670 0.003 1 99 10 10 DT H2' H 1.818 0.003 1 100 10 10 DT H2'' H 2.201 0.003 1 101 10 10 DT H3 H 13.801 0.006 1 102 10 10 DT H3' H 4.732 0.003 1 103 10 10 DT H4' H 3.962 0.005 1 104 10 10 DT H5' H 4.049 0.003 1 105 10 10 DT H6 H 7.151 0.003 1 106 10 10 DT H71 H 1.569 0.002 1 107 10 10 DT H72 H 1.569 0.002 1 108 10 10 DT H73 H 1.569 0.002 1 109 11 11 DG H1 H 12.524 0.011 1 110 11 11 DG H1' H 5.925 0.003 1 111 11 11 DG H2'' H 2.552 0.002 1 112 11 11 DG H3' H 4.840 0.003 1 113 11 11 DG H4' H 4.235 0.003 1 114 11 11 DG H5' H 3.971 0.003 1 115 11 11 DG H8 H 7.805 0.003 1 116 11 11 DG H22 H 6.522 0.012 1 117 11 11 DG P P 1.355 0.000 1 118 12 12 DT H1' H 6.087 0.003 1 119 12 12 DT H2'' H 2.101 0.003 1 120 12 12 DT H3' H 4.387 0.003 1 121 12 12 DT H4' H 3.933 0.002 1 122 12 12 DT H5' H 3.962 0.002 1 123 12 12 DT H6 H 7.292 0.003 1 124 12 12 DT H71 H 1.502 0.002 1 125 12 12 DT H72 H 1.502 0.002 1 126 12 12 DT H73 H 1.502 0.002 1 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*DAP*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 6.016 0.002 1 2 13 1 DA H2' H 2.423 0.004 1 3 13 1 DA H2'' H 2.575 0.003 1 4 13 1 DA H3' H 4.663 0.003 1 5 13 1 DA H4' H 4.072 0.003 1 6 13 1 DA H5' H 3.550 0.003 1 7 13 1 DA H5'' H 3.588 0.000 1 8 13 1 DA H8 H 8.007 0.003 1 9 13 1 DA P P 1.503 0.000 1 10 14 2 DC H1' H 5.036 0.003 1 11 14 2 DC H2' H 1.844 0.002 1 12 14 2 DC H2'' H 2.085 0.002 1 13 14 2 DC H3' H 4.619 0.003 1 14 14 2 DC H4' H 3.934 0.004 1 15 14 2 DC H5 H 5.368 0.003 1 16 14 2 DC H5' H 3.922 0.006 1 17 14 2 DC H6 H 7.254 0.003 1 18 14 2 DC H42 H 8.190 0.009 1 19 14 2 DC P P 1.012 0.000 1 20 15 3 DA H1' H 5.605 0.003 1 21 15 3 DA H2 H 7.138 0.011 1 22 15 3 DA H2' H 2.566 0.003 1 23 15 3 DA H2'' H 2.667 0.003 1 24 15 3 DA H3' H 4.877 0.003 1 25 15 3 DA H4' H 4.195 0.003 1 26 15 3 DA H5' H 3.838 0.002 1 27 15 3 DA H5'' H 3.947 0.004 1 28 15 3 DA H8 H 8.047 0.003 1 29 15 3 DA H62 H 6.042 0.000 1 30 15 3 DA P P 1.495 0.000 1 31 16 4 DA H1' H 5.706 0.003 1 32 16 4 DA H2 H 7.061 0.007 1 33 16 4 DA H2' H 2.460 0.003 1 34 16 4 DA H2'' H 2.652 0.004 1 35 16 4 DA H3' H 4.889 0.003 1 36 16 4 DA H4' H 4.259 0.003 1 37 16 4 DA H5' H 4.029 0.000 1 38 16 4 DA H5'' H 4.050 0.000 1 39 16 4 DA H8 H 7.939 0.003 1 40 16 4 DA H61 H 7.303 0.003 1 41 16 4 DA H62 H 5.864 0.005 1 42 16 4 DA P P 1.434 0.000 1 43 17 5 DA H1' H 5.862 0.002 1 44 17 5 DA H2 H 7.444 0.010 1 45 17 5 DA H2' H 2.363 0.002 1 46 17 5 DA H2'' H 2.625 0.005 1 47 17 5 DA H3' H 4.811 0.003 1 48 17 5 DA H4' H 4.247 0.003 1 49 17 5 DA H5' H 4.068 0.003 1 50 17 5 DA H8 H 7.862 0.003 1 51 17 5 DA H62 H 5.702 0.000 1 52 17 5 DA P P 1.358 0.000 1 53 18 6 DC H1' H 5.533 0.003 1 54 18 6 DC H2' H 1.706 0.002 1 55 18 6 DC H2'' H 2.194 0.004 1 56 18 6 DC H3' H 4.571 0.003 1 57 18 6 DC H4' H 3.998 0.004 1 58 18 6 DC H5 H 5.016 0.003 1 59 18 6 DC H5' H 3.949 0.005 1 60 18 6 DC H5'' H 4.067 0.003 1 61 18 6 DC H6 H 6.986 0.003 1 62 18 6 DC H41 H 7.029 0.000 1 63 18 6 DC H42 H 7.833 0.008 1 64 18 6 DC P P 1.543 0.000 1 65 19 7 DA H1' H 5.865 0.003 1 66 19 7 DA H2 H 7.455 0.002 1 67 19 7 DA H2' H 2.262 0.002 1 68 19 7 DA H2'' H 2.514 0.003 1 69 19 7 DA H3' H 4.736 0.003 1 70 19 7 DA H4' H 4.105 0.004 1 71 19 7 DA H5' H 3.892 0.006 1 72 19 7 DA H5'' H 3.943 0.000 1 73 19 7 DA H8 H 7.833 0.003 1 74 19 7 DA H62 H 6.146 0.000 1 75 19 7 DA P P 1.415 0.000 1 76 20 8 DC H1' H 5.380 0.003 1 77 20 8 DC H2' H 1.862 0.004 1 78 20 8 DC H2'' H 2.156 0.003 1 79 20 8 DC H3' H 4.640 0.003 1 80 20 8 DC H4' H 3.974 0.003 1 81 20 8 DC H5 H 5.096 0.003 1 82 20 8 DC H5' H 3.916 0.003 1 83 20 8 DC H6 H 7.124 0.003 1 84 20 8 DC P P 1.209 0.000 1 85 21 9 DG H1 H 12.680 0.030 1 86 21 9 DG H1' H 5.718 0.003 1 87 21 9 DG H2' H 2.433 0.003 1 88 21 9 DG H2'' H 2.542 0.003 1 89 21 9 DG H3' H 4.799 0.003 1 90 21 9 DG H4' H 4.180 0.006 1 91 21 9 DG H5' H 3.860 0.002 1 92 21 9 DG H5'' H 3.950 0.002 1 93 21 9 DG H8 H 7.654 0.003 1 94 21 9 DG H22 H 6.300 0.008 1 95 21 9 DG P P 1.241 0.000 1 96 22 10 DC H1' H 5.501 0.003 1 97 22 10 DC H2' H 1.854 0.002 1 98 22 10 DC H2'' H 2.216 0.003 1 99 22 10 DC H3' H 4.667 0.003 1 100 22 10 DC H4' H 4.004 0.003 1 101 22 10 DC H5 H 5.235 0.004 1 102 22 10 DC H5' H 4.033 0.003 1 103 22 10 DC H6 H 7.189 0.003 1 104 22 10 DC H42 H 8.245 0.008 1 105 22 10 DC P P 1.635 0.000 1 106 23 11 DA H1' H 6.106 0.003 1 107 23 11 DA H2 H 7.718 0.008 1 108 23 11 DA H2' H 2.527 0.004 1 109 23 11 DA H2'' H 2.709 0.003 1 110 23 11 DA H3' H 4.849 0.003 1 111 23 11 DA H4' H 4.232 0.003 1 112 23 11 DA H5' H 3.952 0.002 1 113 23 11 DA H5'' H 3.994 0.002 1 114 23 11 DA H8 H 8.104 0.003 1 115 23 11 DA H61 H 8.014 0.000 1 116 23 11 DA P P 1.412 0.000 1 117 24 12 DC H1' H 5.945 0.003 1 118 24 12 DC H2' H 1.941 0.004 1 119 24 12 DC H2'' H 1.988 0.003 1 120 24 12 DC H3' H 4.315 0.003 1 121 24 12 DC H4' H 3.869 0.003 1 122 24 12 DC H5 H 5.307 0.002 1 123 24 12 DC H5' H 4.096 0.003 1 124 24 12 DC H5'' H 3.906 0.002 1 125 24 12 DC H6 H 7.248 0.003 1 stop_ save_