data_4647 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HPRT Gene Mutation Hotspot with a BPDE2(10R) Adduct ; _BMRB_accession_number 4647 _BMRB_flat_file_name bmr4647.str _Entry_type original _Submission_date 2000-10-03 _Accession_date 2001-03-16 _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 Rice J. S. . 3 Luxon B. A. . 4 Yeh H. J.C. . 5 Liange C. . . 6 Xie G. . . 7 Sayer J. M. . 8 Jerina D. M. . 9 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" 208 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-05-23 original author 'original release' 2010-07-16 update BMRB 'update DNA residue label to two-letter code' stop_ _Original_release_date 2001-03-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Evidence for Syn-Anti Interconversion of a Trans Opened (10R)-dA Adduct of Benzo[a]pyrene (7S,8R)-Diol (9R,10S)-Epoxide in a DNA Duplex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11087351 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volk D. E. . 2 Rice J. S. . 3 Luxon B. A. . 4 Yeh H. J.C. . 5 Liange C. . . 6 Xie G. . . 7 Sayer J. M. . 8 Jerina D. M. . 9 Gorenstein D. G. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 39 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14040 _Page_last 14053 _Year 2000 _Details . loop_ _Keyword 'DNA lesions' 'Diol Epoxide Adducts' 'HPRT gene' 'Syn-Anti Interconversion' benzo[a]pyrene stop_ save_ ################################## # Molecular system description # ################################## save_system_DNA _Saveframe_category molecular_system _Mol_system_name 'HPRT Gene Mutation Hotspot with a BPDE2(10R) Adduct' _Abbreviation_common DNA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA Strand A' $strand_A 'DNA Strand B' $strand_B '(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE' $entity_BAP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state duplex _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details ; HPRT DNA with Benzo[a]pyrene-adducted DA7, 5'-D(*TP*GP*CP*CP*CP*TP*TP*GP*AP*CP*TP*A)-3', (-)-7S,8R,9R-Trihydroxy-7,8,9,10-Tetrahydro benzo[a]pyrene ; save_ ######################## # Monomeric polymers # ######################## save_strand_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 5'-D(*TP*GP*CP*CP*CP*TP*TP*GP*AP*CP*TP*A)-3' _Abbreviation_common DNA _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence ; TGCCCTTGACTA ; loop_ _Residue_seq_code _Residue_label 1 DT 2 DG 3 DC 4 DC 5 DC 6 DT 7 DT 8 DG 9 DA 10 DC 11 DT 12 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_strand_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 5'-D(*AP*TP*AP*GP*GP*AP*GP*CP*TP*GP*CP*A)-3' _Abbreviation_common DNA _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ; TAGTCAAGGGCA ; loop_ _Residue_seq_code _Residue_label 1 DT 2 DA 3 DG 4 DT 5 DC 6 DA 7 DA 8 DG 9 DG 10 DG 11 DC 12 DA 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 $strand_A Mouse 10090 Eukaryota Metazoa Mus musculus $strand_B Mouse 10090 Eukaryota Metazoa Mus musculus 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 $strand_A 'chemical synthesis' . . . . . $strand_B '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 $strand_A 1 mM . $strand_B 1 mM . $entity_BAP 1 mM . 'phosphate buffer' 20 mM . NaCl 56 mM . stop_ save_ ############################ # Computer software used # ############################ save_AMBER_ _Saveframe_category software _Name AMBER _Version 5 loop_ _Task refinement stop_ _Details 'Case, D. A. et al.' save_ save_MORASS _Saveframe_category software _Name MORASS _Version 2.5 loop_ _Task 'iterative matrix relaxation' stop_ _Details 'Post, C. B. ; Meadows, R. and Gorenstein, D. G.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _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 $sample_1 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 6.9 0.1 pH pressure 1 . atm temperature 288 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 water H 1 protons ppm 4.77 internal direct . . . 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_reference _Mol_system_component_name 'DNA Strand A' _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 DT H1' H 5.86 0.01 1 2 . 1 DT H2' H 1.86 0.01 1 3 . 1 DT H2'' H 2.27 0.01 1 4 . 1 DT H3' H 4.62 0.01 1 5 . 1 DT H4' H 4.36 0.01 1 6 . 1 DT H6 H 7.36 0.01 1 7 . 1 DT H71 H 1.57 0.01 1 8 . 1 DT H72 H 1.57 0.01 1 9 . 1 DT H73 H 1.57 0.01 1 10 . 2 DG H1' H 5.92 0.01 1 11 . 2 DG H2' H 2.73 0.01 1 12 . 2 DG H2'' H 2.73 0.01 1 13 . 2 DG H3' H 4.95 0.01 1 14 . 2 DG H4' H 4.36 0.01 1 15 . 2 DG H8 H 8.00 0.01 1 16 . 2 DG H1 H 12.88 0.01 1 17 . 3 DC H1' H 5.97 0.01 1 18 . 3 DC H2' H 2.19 0.01 1 19 . 3 DC H2'' H 2.44 0.01 1 20 . 3 DC H3' H 4.77 0.01 1 21 . 3 DC H4' H 4.23 0.01 1 22 . 3 DC H6 H 7.41 0.01 1 23 . 3 DC H5 H 5.34 0.01 1 24 . 3 DC H41 H 8.22 0.01 1 25 . 3 DC H42 H 6.49 0.01 1 26 . 4 DC H1' H 5.80 0.01 1 27 . 4 DC H2' H 1.87 0.01 1 28 . 4 DC H2'' H 2.25 0.01 1 29 . 4 DC H3' H 4.66 0.01 1 30 . 4 DC H4' H 4.00 0.01 1 31 . 4 DC H6 H 7.38 0.01 1 32 . 4 DC H5 H 5.46 0.01 1 33 . 4 DC H41 H 8.32 0.01 1 34 . 4 DC H42 H 6.81 0.01 1 35 . 5 DC H1' H 5.66 0.01 1 36 . 5 DC H2' H 1.21 0.01 1 37 . 5 DC H2'' H 1.60 0.01 1 38 . 5 DC H3' H 4.44 0.01 1 39 . 5 DC H4' H 3.80 0.01 1 40 . 5 DC H6 H 7.06 0.01 1 41 . 5 DC H5 H 5.37 0.01 1 42 . 5 DC H41 H 8.38 0.01 1 43 . 5 DC H42 H 7.02 0.01 1 44 . 6 DT H1' H 5.10 0.01 1 45 . 6 DT H2' H 1.72 0.01 1 46 . 6 DT H2'' H 1.99 0.01 1 47 . 6 DT H3' H 4.59 0.01 1 48 . 6 DT H4' H 3.85 0.01 1 49 . 6 DT H6 H 6.08 0.01 1 50 . 6 DT H71 H 0.44 0.01 1 51 . 6 DT H72 H 0.44 0.01 1 52 . 6 DT H73 H 0.44 0.01 1 53 . 6 DT H3 H 11.63 0.01 1 54 . 7 DT H1' H 5.19 0.01 1 55 . 7 DT H2' H 2.13 0.01 1 56 . 7 DT H2'' H 2.25 0.01 1 57 . 7 DT H3' H 4.60 0.01 1 58 . 7 DT H4' H 3.93 0.01 1 59 . 7 DT H6 H 7.45 0.01 1 60 . 7 DT H71 H 1.95 0.01 1 61 . 7 DT H72 H 1.95 0.01 1 62 . 7 DT H73 H 1.95 0.01 1 63 . 7 DT H3 H 12.82 0.01 1 64 . 8 DG H1' H 5.31 0.01 1 65 . 8 DG H2' H 2.71 0.01 1 66 . 8 DG H2'' H 2.71 0.01 1 67 . 8 DG H3' H 4.95 0.01 1 68 . 8 DG H4' H 4.30 0.01 1 69 . 8 DG H8 H 7.90 0.01 1 70 . 8 DG H1 H 12.57 0.01 1 71 . 9 DA H1' H 6.16 0.01 1 72 . 9 DA H2' H 2.68 0.01 1 73 . 9 DA H2'' H 2.81 0.01 1 74 . 9 DA H3' H 4.96 0.01 1 75 . 9 DA H4' H 4.40 0.01 1 76 . 9 DA H8 H 8.16 0.01 1 77 . 9 DA H2 H 7.77 0.01 1 78 . 10 DC H1' H 5.73 0.01 1 79 . 10 DC H2' H 1.81 0.01 1 80 . 10 DC H2'' H 2.29 0.01 1 81 . 10 DC H3' H 4.60 0.01 1 82 . 10 DC H4' H 4.24 0.01 1 83 . 10 DC H6 H 7.22 0.01 1 84 . 10 DC H5 H 5.19 0.01 1 85 . 10 DC H41 H 8.06 0.01 1 86 . 10 DC H42 H 6.75 0.01 1 87 . 11 DT H1' H 5.86 0.01 1 88 . 11 DT H2' H 1.97 0.01 1 89 . 11 DT H2'' H 2.28 0.01 1 90 . 11 DT H3' H 4.76 0.01 1 91 . 11 DT H4' H 4.02 0.01 1 92 . 11 DT H6 H 7.29 0.01 1 93 . 11 DT H71 H 1.58 0.01 1 94 . 11 DT H72 H 1.58 0.01 1 95 . 11 DT H73 H 1.58 0.01 1 96 . 12 DA H1' H 6.25 0.01 1 97 . 12 DA H2' H 2.63 0.01 1 98 . 12 DA H2'' H 2.40 0.01 1 99 . 12 DA H3' H 4.65 0.01 1 100 . 12 DA H4' H 4.13 0.01 1 101 . 12 DA H8 H 8.20 0.01 1 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_reference _Mol_system_component_name 'DNA Strand B' _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 DT H1' H 5.71 0.01 1 2 . 1 DT H2' H 1.62 0.01 1 3 . 1 DT H2'' H 2.10 0.01 1 4 . 1 DT H3' H 4.56 0.01 1 5 . 1 DT H4' H 3.93 0.01 1 6 . 1 DT H6 H 7.24 0.01 1 7 . 1 DT H71 H 1.51 0.01 1 8 . 1 DT H72 H 1.51 0.01 1 9 . 1 DT H73 H 1.51 0.01 1 10 . 2 DA H1' H 6.00 0.01 1 11 . 2 DA H2' H 2.82 0.01 1 12 . 2 DA H2'' H 2.89 0.01 1 13 . 2 DA H3' H 4.97 0.01 1 14 . 2 DA H4' H 4.35 0.01 1 15 . 2 DA H8 H 8.29 0.01 1 16 . 3 DG H1' H 5.85 0.01 1 17 . 3 DG H2' H 2.45 0.01 1 18 . 3 DG H2'' H 2.65 0.01 1 19 . 3 DG H3' H 4.82 0.01 1 20 . 3 DG H4' H 4.36 0.01 1 21 . 3 DG H8 H 7.64 0.01 1 22 . 3 DG H1 H 12.66 0.01 1 23 . 4 DT H1' H 5.89 0.01 1 24 . 4 DT H2' H 1.81 0.01 1 25 . 4 DT H2'' H 2.18 0.01 1 26 . 4 DT H3' H 4.72 0.01 1 27 . 4 DT H4' H 4.09 0.01 1 28 . 4 DT H6 H 7.14 0.01 1 29 . 4 DT H71 H 1.16 0.01 1 30 . 4 DT H72 H 1.16 0.01 1 31 . 4 DT H73 H 1.16 0.01 1 32 . 4 DT H3 H 13.62 0.01 1 33 . 5 DC H1' H 4.80 0.01 1 34 . 5 DC H2' H 1.30 0.01 1 35 . 5 DC H2'' H 1.34 0.01 1 36 . 5 DC H3' H 4.51 0.01 1 37 . 5 DC H4' H 3.81 0.01 1 38 . 5 DC H6 H 7.09 0.01 1 39 . 5 DC H5 H 5.40 0.01 1 40 . 5 DC H41 H 8.28 0.01 1 41 . 5 DC H42 H 6.82 0.01 1 42 . 6 DA H1' H 5.87 0.01 1 43 . 6 DA H2' H 2.99 0.01 1 44 . 6 DA H2'' H 2.81 0.01 1 45 . 6 DA H3' H 5.13 0.01 1 46 . 6 DA H4' H 4.31 0.01 1 47 . 6 DA H8 H 7.81 0.01 1 48 . 6 DA H2 H 6.74 0.01 1 49 . 6 DA H61 H 7.40 0.01 1 50 . 7 DA H1' H 5.99 0.01 1 51 . 7 DA H2' H 2.83 0.01 1 52 . 7 DA H2'' H 2.87 0.01 1 53 . 7 DA H3' H 5.09 0.01 1 54 . 7 DA H4' H 4.43 0.01 1 55 . 7 DA H8 H 8.58 0.01 1 56 . 7 DA H2 H 7.69 0.01 1 57 . 7 DA H61 H 6.67 0.01 1 58 . 7 DA H62 H 7.37 0.01 1 59 . 8 DG H1' H 5.19 0.01 1 60 . 8 DG H2' H 2.58 0.01 1 61 . 8 DG H2'' H 2.66 0.01 1 62 . 8 DG H3' H 4.95 0.01 1 63 . 8 DG H4' H 4.25 0.01 1 64 . 8 DG H8 H 7.84 0.01 1 65 . 8 DG H1 H 12.90 0.01 1 66 . 9 DG H1' H 5.76 0.01 1 67 . 9 DG H2' H 2.63 0.01 1 68 . 9 DG H2'' H 2.73 0.01 1 69 . 9 DG H3' H 4.99 0.01 1 70 . 9 DG H4' H 4.36 0.01 1 71 . 9 DG H8 H 7.80 0.01 1 72 . 9 DG H1 H 13.02 0.01 1 73 . 10 DG H1' H 5.83 0.01 1 74 . 10 DG H2' H 2.46 0.01 1 75 . 10 DG H2'' H 2.63 0.01 1 76 . 10 DG H3' H 4.92 0.01 1 77 . 10 DG H4' H 4.31 0.01 1 78 . 10 DG H8 H 7.69 0.01 1 79 . 10 DG H1 H 12.98 0.01 1 80 . 11 DC H1' H 5.68 0.01 1 81 . 11 DC H2' H 1.88 0.01 1 82 . 11 DC H2'' H 2.24 0.01 1 83 . 11 DC H3' H 4.73 0.01 1 84 . 11 DC H4' H 4.05 0.01 1 85 . 11 DC H6 H 7.26 0.01 1 86 . 11 DC H5 H 5.35 0.01 1 87 . 11 DC H41 H 8.35 0.01 1 88 . 11 DC H42 H 6.64 0.01 1 89 . 12 DA H1' H 6.28 0.01 1 90 . 12 DA H2' H 2.61 0.01 1 91 . 12 DA H2'' H 2.40 0.01 1 92 . 12 DA H3' H 4.64 0.01 1 93 . 12 DA H4' H 4.14 0.01 1 94 . 12 DA H8 H 8.19 0.01 1 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_reference _Mol_system_component_name '(-)-7S,8R,9R-TRIHYDROXY-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 7.37 0.01 1 2 . 1 BAP H2 H 7.43 0.01 1 3 . 1 BAP H3 H 7.44 0.01 1 4 . 1 BAP H4 H 7.53 0.01 1 5 . 1 BAP H5 H 7.82 0.01 1 6 . 1 BAP H6 H 8.19 0.01 1 7 . 1 BAP H7 H 5.24 0.01 1 8 . 1 BAP H8 H 3.98 0.01 1 9 . 1 BAP H9 H 4.83 0.01 1 10 . 1 BAP H101 H 5.66 0.01 1 11 . 1 BAP H102 H 5.66 0.01 1 12 . 1 BAP H11 H 6.30 0.01 1 13 . 1 BAP H12 H 6.91 0.01 1 stop_ save_