data_5730 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for a DNA Duplex with N6-Deoxyadenosine Adduct of (9S,10R)-9,10-Epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene ; _BMRB_accession_number 5730 _BMRB_flat_file_name bmr5730.str _Entry_type original _Submission_date 2003-03-11 _Accession_date 2003-03-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volk D. E. . 2 Thiviyanathan V. . . 3 Rice J. S. . 4 Luxon B. A. . 5 Shah J. H. . 6 Yagi H. . . 7 Sayer J. M. . 8 Yeh H. J.C. . 9 Jerina D. M. . 10 Gorenstein D. G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 234 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-15 update BMRB 'update DNA residue label to two-letter code' 2003-05-19 original author 'original release' stop_ _Original_release_date 2003-03-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of a Cis-Opened (10R)-N6-Deoxyadenosine Adduct of (9S,10R)-(9,10)-Epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a DNA Duplex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12578353 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volk David E. . 2 Thiviyanathan Varatharasa . . 3 Rice Jeffrey S. . 4 Luxon Bruce A. . 5 Shah Jamshed H. . 6 Yagi Haruhiko . . 7 Sayer Jane M. . 8 Yeh Herman J.C. . 9 Jerina Donald M. . 10 Gorenstein David G. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1410 _Page_last 1420 _Year 2003 _Details . loop_ _Keyword 7,8,9,10-Tetrahydrobenzo[a]pyrene Benzo[a]pyrene stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref-1 _Saveframe_category citation _Citation_full ; Meadows, R., Post, C.B., Luxon, B.A. and Gorenstein, D.G., University of Texas Medical Branch, Galveston, TX 77555-1157 ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 . . . . stop_ _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref-2 _Saveframe_category citation _Citation_full ; Case, D.A., Pearlman, D.A. et al, UCSF. ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 . . . . stop_ _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_Benzo_a_pyrene_adducted_DNA_duplex _Saveframe_category molecular_system _Mol_system_name 'Benzo[a]Pyrene Adducted Adenine in a DNA duplex' _Abbreviation_common 'Benzo[a]pyrene adducted DNA duplex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Strand1 $S1 Strand2 $S2 '7,8,9,10-tetrahydro benzo[a]pyrene' $entity_BAP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'Benzo[a]pyrene adducted DNA duplex' _Abbreviation_common 'Benzo[a]pyrene adducted adenosine' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence ; CGGTCACGAGG ; loop_ _Residue_seq_code _Residue_label 1 DC 2 DG 3 DG 4 DT 5 DC 6 DA 7 DC 8 DG 9 DA 10 DG 11 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_S2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'Benzo[a]pyrene adducted DNA duplex' _Abbreviation_common 'Benzo[a]pyrene adducted adenosine' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence ; CCTCGTGACCG ; loop_ _Residue_seq_code _Residue_label 1 DC 2 DC 3 DT 4 DC 5 DG 6 DT 7 DG 8 DA 9 DC 10 DC 11 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_BAP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE _BMRB_code BAP _PDB_code BAP _Molecular_mass 304.339 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . 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 . ? C3 C3 C . 0 . ? C3A C3A C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C5A C5A C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C8A C8A C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C1A C1A C . 0 . ? C3B C3B C . 0 . ? C5B C5B C . 0 . ? C1' C1' C . 0 . ? O1' O1' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C4' C4' C . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H1' H1' H . 0 . ? HO1 HO1 H . 0 . ? H2' H2' H . 0 . ? HO2 HO2 H . 0 . ? H3' H3' H . 0 . ? HO3 HO3 H . 0 . ? H4'1 H4'1 H . 0 . ? H4'2 H4'2 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 DOUB C1 C2 ? ? SING C1 C1A ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 H2 ? ? DOUB C3 C3A ? ? SING C3 H3 ? ? SING C3A C4 ? ? SING C3A C3B ? ? DOUB C4 C5 ? ? SING C4 H4 ? ? SING C5 C5A ? ? SING C5 H5 ? ? DOUB C5A C6 ? ? SING C5A C5B ? ? SING C6 C7 ? ? SING C6 C4' ? ? DOUB C7 C8 ? ? SING C7 C1' ? ? SING C8 C8A ? ? SING C8 H8 ? ? DOUB C8A C9 ? ? SING C8A C5B ? ? SING C9 C10 ? ? SING C9 H9 ? ? DOUB C10 C1A ? ? SING C10 H10 ? ? SING C1A C3B ? ? DOUB C3B C5B ? ? SING C1' O1' ? ? SING C1' C2' ? ? SING C1' H1' ? ? SING O1' HO1 ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING O2' HO2 ? ? SING C3' O3' ? ? SING C3' C4' ? ? SING C3' H3' ? ? SING O3' HO3 ? ? SING C4' H4'1 ? ? SING C4' H4'2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S1 . . Eukaryota . . . $S2 . . Eukaryota . . . 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 _Details $S1 'chemical synthesis' . . . . . ; Phosphoramadite chemistry was used to create the adducted strand using a synthetically produced cis-tetrahyrdrobenzo[a]pyrene-dA phosphoramaditeA ; $S2 'chemical synthesis' . . . . . ; Phosphoramadite chemistry was used to create the adducted strand using a synthetically produced cis-tetrahyrdrobenzo[a]pyrene-dA phosphoramaditeA ; 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 $S1 1.5 mM . $S2 1.5 mM . $entity_BAP 1.5 mM . Phosphates 20 mM . NaCl 57 mM . 'sodium azide' 0.5 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S1 1.5 mM . $S2 1.5 mM . $entity_BAP 1.5 mM . Phosphates 20 mM . NaCl 57 mM . 'sodium azide' 0.5 mM . D2O 99.96 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1 loop_ _Task collection 'data analysis' stop_ _Details . save_ save_MORASS _Saveframe_category software _Name MORASS _Version 2.51 loop_ _Task 'iterative matrix relaxation' stop_ _Details 'Total NOE Relaxation Matrix Calculations' _Citation_label $ref-1 save_ save_AMBER _Saveframe_category software _Name AMBER _Version '5.0, 6.0, and 7.0' loop_ _Task refinement stop_ _Details ; PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM, FERGUSON,SEIBEL,SINGH,WEINER,KOLLMAN ; _Citation_label $ref-2 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITYplus _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unityplus _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ROESY' _Sample_label . save_ save_Exchange-Only_4 _Saveframe_category NMR_applied_experiment _Experiment_name Exchange-Only _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.7 0.2 n/a pressure 1 . atm temperature 278 1 K stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH* 6.7 0.2 n/a pressure 1 . atm temperature 288 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref_1 _Mol_system_component_name Strand1 _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 DC H41 H 8.10 0.01 2 2 . 1 DC H42 H 7.04 0.01 2 3 . 1 DC H5 H 5.75 0.01 1 4 . 1 DC H6 H 7.47 0.01 1 5 . 1 DC H1' H 5.62 0.01 1 6 . 1 DC H2' H 1.75 0.01 1 7 . 1 DC H2'' H 2.25 0.01 1 8 . 1 DC H3' H 4.57 0.01 1 9 . 1 DC H4' H 3.94 0.01 1 10 . 1 DC H5' H 3.59 0.01 2 11 . 1 DC H5'' H 3.59 0.01 2 12 . 2 DG H1 H 13.03 0.01 1 13 . 2 DG H8 H 7.80 0.01 1 14 . 2 DG H1' H 5.38 0.01 1 15 . 2 DG H2' H 2.58 0.01 1 16 . 2 DG H2'' H 2.58 0.01 1 17 . 2 DG H3' H 4.85 0.01 1 18 . 2 DG H4' H 4.17 0.01 1 19 . 2 DG H5' H 3.95 0.01 2 20 . 2 DG H5'' H 3.84 0.01 2 21 . 3 DG H1 H 12.59 0.01 1 22 . 3 DG H8 H 7.65 0.01 1 23 . 3 DG H1' H 5.84 0.01 1 24 . 3 DG H2' H 2.42 0.01 1 25 . 3 DG H2'' H 2.55 0.01 1 26 . 3 DG H3' H 4.84 0.01 1 27 . 3 DG H4' H 4.29 0.01 1 28 . 3 DG H5' H 4.00 0.01 2 29 . 3 DG H5'' H 4.06 0.01 2 30 . 4 DT H3 H 13.35 0.01 1 31 . 4 DT H6 H 6.93 0.01 1 32 . 4 DT H71 H 1.04 0.01 2 33 . 4 DT H72 H 1.04 0.01 2 34 . 4 DT H73 H 1.04 0.01 2 35 . 4 DT H1' H 5.84 0.01 1 36 . 4 DT H2' H 1.60 0.01 1 37 . 4 DT H2'' H 1.99 0.01 1 38 . 4 DT H3' H 4.69 0.01 1 39 . 4 DT H4' H 3.99 0.01 1 40 . 4 DT H5' H 4.07 0.01 2 41 . 4 DT H5'' H 3.94 0.01 2 42 . 5 DC H41 H 6.64 0.01 2 43 . 5 DC H42 H 6.10 0.01 2 44 . 5 DC H5 H 5.23 0.01 1 45 . 5 DC H6 H 7.67 0.01 1 46 . 5 DC H1' H 5.91 0.01 1 47 . 5 DC H2' H 2.50 0.01 1 48 . 5 DC H2'' H 2.64 0.01 1 49 . 5 DC H3' H 5.00 0.01 1 50 . 5 DC H4' H 4.25 0.01 1 51 . 5 DC H5' H 3.97 0.01 2 52 . 5 DC H5'' H 3.93 0.01 2 53 . 6 DA H2 H 7.79 0.01 1 54 . 6 DA H61 H 6.60 0.01 2 55 . 6 DA H8 H 8.73 0.01 1 56 . 6 DA H1' H 6.31 0.01 1 57 . 6 DA H2' H 2.67 0.01 1 58 . 6 DA H2'' H 2.80 0.01 1 59 . 6 DA H3' H 5.06 0.01 1 60 . 6 DA H4' H 4.46 0.01 1 61 . 6 DA H5' H 4.12 0.01 2 62 . 6 DA H5'' H 4.14 0.01 2 63 . 7 DC H41 H 8.03 0.01 2 64 . 7 DC H42 H 6.52 0.01 2 65 . 7 DC H5 H 5.24 0.01 1 66 . 7 DC H6 H 7.42 0.01 1 67 . 7 DC H1' H 5.24 0.01 1 68 . 7 DC H2' H 2.11 0.01 1 69 . 7 DC H2'' H 2.24 0.01 1 70 . 7 DC H3' H 4.79 0.01 1 71 . 7 DC H4' H 4.10 0.01 1 72 . 7 DC H5' H 4.02 0.01 2 73 . 7 DC H5'' H 4.05 0.01 2 74 . 8 DG H1 H 12.87 0.01 1 75 . 8 DG H8 H 7.83 0.01 1 76 . 8 DG H1' H 5.42 0.01 1 77 . 8 DG H2' H 2.61 0.01 1 78 . 8 DG H2'' H 2.68 0.01 1 79 . 8 DG H3' H 4.92 0.01 1 80 . 8 DG H4' H 4.24 0.01 1 81 . 8 DG H5' H 4.01 0.01 2 82 . 8 DG H5'' H 3.93 0.01 2 83 . 9 DA H2 H 7.63 0.01 1 84 . 9 DA H8 H 8.00 0.01 1 85 . 9 DA H1' H 5.86 0.01 1 86 . 9 DA H2' H 2.52 0.01 1 87 . 9 DA H2'' H 2.72 0.01 1 88 . 9 DA H3' H 4.93 0.01 1 89 . 9 DA H4' H 4.28 0.01 1 90 . 9 DA H5' H 4.01 0.01 2 91 . 9 DA H5'' H 4.07 0.01 2 92 . 10 DG H1 H 12.88 0.01 1 93 . 10 DG H8 H 7.53 0.01 1 94 . 10 DG H1' H 5.46 0.01 1 95 . 10 DG H2' H 2.38 0.01 1 96 . 10 DG H2'' H 2.52 0.01 1 97 . 10 DG H3' H 4.83 0.01 1 98 . 10 DG H4' H 4.21 0.01 1 99 . 10 DG H5' H 4.04 0.01 2 100 . 10 DG H5'' H 4.07 0.01 2 101 . 11 DG H8 H 7.57 0.01 1 102 . 11 DG H1' H 6.00 0.01 1 103 . 11 DG H2' H 2.30 0.01 1 104 . 11 DG H2'' H 2.22 0.01 1 105 . 11 DG H3' H 4.48 0.01 1 106 . 11 DG H4' H 4.09 0.01 1 107 . 11 DG H5' H 3.98 0.01 2 108 . 11 DG H5'' H 4.03 0.01 2 stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref_1 _Mol_system_component_name Strand2 _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 DC H5 H 5.86 0.01 1 2 . 1 DC H6 H 7.73 0.01 1 3 . 1 DC H1' H 5.89 0.01 1 4 . 1 DC H2' H 2.16 0.01 1 5 . 1 DC H2'' H 2.47 0.01 1 6 . 1 DC H3' H 4.59 0.01 1 7 . 1 DC H4' H 4.04 0.01 1 8 . 1 DC H5' H 3.69 0.01 2 9 . 1 DC H5'' H 3.69 0.01 2 10 . 2 DC H41 H 8.32 0.01 2 11 . 2 DC H42 H 7.02 0.01 2 12 . 2 DC H5 H 5.58 0.01 1 13 . 2 DC H6 H 7.61 0.01 1 14 . 2 DC H1' H 5.92 0.01 1 15 . 2 DC H2' H 2.11 0.01 1 16 . 2 DC H2'' H 2.42 0.01 1 17 . 2 DC H3' H 4.73 0.01 1 18 . 2 DC H4' H 4.11 0.01 1 19 . 2 DC H5' H 4.01 0.01 2 20 . 2 DC H5'' H 4.00 0.01 2 21 . 3 DT H3 H 13.82 0.01 1 22 . 3 DT H6 H 7.37 0.01 1 23 . 3 DT H71 H 1.54 0.01 2 24 . 3 DT H72 H 1.54 0.01 2 25 . 3 DT H73 H 1.54 0.01 2 26 . 3 DT H1' H 5.97 0.01 1 27 . 3 DT H2' H 2.11 0.01 1 28 . 3 DT H2'' H 2.40 0.01 1 29 . 3 DT H3' H 4.77 0.01 1 30 . 3 DT H4' H 4.11 0.01 1 31 . 3 DT H5' H 4.01 0.01 2 32 . 3 DT H5'' H 4.01 0.01 2 33 . 4 DC H41 H 8.44 0.01 2 34 . 4 DC H42 H 6.99 0.01 2 35 . 4 DC H5 H 5.52 0.01 1 36 . 4 DC H6 H 7.23 0.01 1 37 . 4 DC H1' H 5.42 0.01 1 38 . 4 DC H2' H 1.63 0.01 1 39 . 4 DC H2'' H 2.00 0.01 1 40 . 4 DC H3' H 4.61 0.01 1 41 . 4 DC H4' H 3.92 0.01 1 42 . 4 DC H5' H 4.01 0.01 2 43 . 4 DC H5'' H 3.92 0.01 2 44 . 5 DG H1 H 12.76 0.01 1 45 . 5 DG H8 H 7.38 0.01 1 46 . 5 DG H1' H 5.48 0.01 1 47 . 5 DG H2' H 1.97 0.01 1 48 . 5 DG H2'' H 1.97 0.01 1 49 . 5 DG H3' H 4.64 0.01 1 50 . 5 DG H4' H 4.05 0.01 1 51 . 5 DG H5' H 3.78 0.01 2 52 . 5 DG H5'' H 3.84 0.01 2 53 . 6 DT H3 H 11.49 0.01 1 54 . 6 DT H6 H 5.87 0.01 1 55 . 6 DT H71 H 0.18 0.01 2 56 . 6 DT H72 H 0.18 0.01 2 57 . 6 DT H73 H 0.18 0.01 2 58 . 6 DT H1' H 4.99 0.01 1 59 . 6 DT H2' H 1.57 0.01 1 60 . 6 DT H2'' H 1.86 0.01 1 61 . 6 DT H3' H 4.54 0.01 1 62 . 6 DT H4' H 3.79 0.01 1 63 . 6 DT H5' H 3.79 0.01 2 64 . 6 DT H5'' H 3.79 0.01 2 65 . 7 DG H1 H 10.86 0.01 1 66 . 7 DG H8 H 7.70 0.01 1 67 . 7 DG H1' H 4.68 0.01 1 68 . 7 DG H2' H 2.58 0.01 1 69 . 7 DG H2'' H 2.58 0.01 1 70 . 7 DG H3' H 4.73 0.01 1 71 . 7 DG H4' H 4.20 0.01 1 72 . 7 DG H5' H 4.12 0.01 2 73 . 7 DG H5'' H 3.89 0.01 2 74 . 8 DA H2 H 7.63 0.01 1 75 . 8 DA H8 H 8.13 0.01 1 76 . 8 DA H1' H 6.09 0.01 1 77 . 8 DA H2' H 2.66 0.01 1 78 . 8 DA H2'' H 2.75 0.01 1 79 . 8 DA H3' H 4.94 0.01 1 80 . 8 DA H4' H 4.36 0.01 1 81 . 8 DA H5' H 4.08 0.01 2 82 . 8 DA H5'' H 4.02 0.01 2 83 . 9 DC H41 H 7.89 0.01 2 84 . 9 DC H42 H 6.38 0.01 2 85 . 9 DC H5 H 5.14 0.01 1 86 . 9 DC H6 H 7.14 0.01 1 87 . 9 DC H1' H 5.69 0.01 1 88 . 9 DC H2' H 1.81 0.01 1 89 . 9 DC H2'' H 2.23 0.01 1 90 . 9 DC H3' H 4.64 0.01 1 91 . 9 DC H4' H 4.16 0.01 1 92 . 9 DC H5' H 4.02 0.01 2 93 . 9 DC H5'' H 4.02 0.01 2 94 . 10 DC H41 H 8.50 0.01 2 95 . 10 DC H42 H 6.94 0.01 2 96 . 10 DC H5 H 5.49 0.01 1 97 . 10 DC H6 H 7.32 0.01 1 98 . 10 DC H1' H 5.45 0.01 1 99 . 10 DC H2' H 1.86 0.01 1 100 . 10 DC H2'' H 2.20 0.01 1 101 . 10 DC H3' H 4.69 0.01 1 102 . 10 DC H4' H 3.96 0.01 1 103 . 10 DC H5' H 4.02 0.01 2 104 . 10 DC H5'' H 3.92 0.01 2 105 . 11 DG H8 H 7.84 0.01 1 106 . 11 DG H1' H 6.05 0.01 1 107 . 11 DG H2' H 2.52 0.01 1 108 . 11 DG H2'' H 2.25 0.01 1 109 . 11 DG H3' H 4.57 0.01 1 110 . 11 DG H4' H 4.07 0.01 1 111 . 11 DG H5' H 3.95 0.01 2 112 . 11 DG H5'' H 3.95 0.01 2 stop_ save_ save_chemical_shift_set_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref_1 _Mol_system_component_name '7,8,9,10-tetrahydro benzo[a]pyrene' _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 BAP H1 H 7.03 0.01 1 2 . 1 BAP H2 H 7.00 0.01 1 3 . 1 BAP H3 H 7.35 0.01 1 4 . 1 BAP H4 H 7.57 0.01 1 5 . 1 BAP H5 H 7.59 0.01 1 6 . 1 BAP H6 H 7.68 0.01 1 7 . 1 BAP H71 H 3.24 0.01 1 8 . 1 BAP H72 H 3.08 0.01 1 9 . 1 BAP H81 H 1.92 0.01 1 10 . 1 BAP H82 H 2.04 0.01 1 11 . 1 BAP H9 H 4.18 0.01 1 12 . 1 BAP H10 H 5.50 0.01 1 13 . 1 BAP H11 H 6.48 0.01 1 14 . 1 BAP H12 H 6.98 0.01 1 stop_ save_