data_5730 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5730 _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 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-03-11 _Entry.Accession_date 2003-03-11 _Entry.Last_release_date 2003-03-11 _Entry.Original_release_date 2003-03-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 D. Volk . E. . . 5730 2 V. Thiviyanathan . . . . 5730 3 J. Rice . S. . . 5730 4 B. Luxon . A. . . 5730 5 J. Shah . H. . . 5730 6 H. Yagi . . . . 5730 7 J. Sayer . M. . . 5730 8 H. Yeh . J.C. . . 5730 9 D. Jerina . M. . . 5730 10 D. Gorenstein . G. . . 5730 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 5730 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 234 5730 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-07-15 2003-04-20 update BMRB 'update DNA residue label to two-letter code' 5730 1 . . 2003-05-19 2003-04-20 original author 'original release' 5730 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5730 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12578353 _Citation.Full_citation . _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 _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1410 _Citation.Page_last 1420 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Volk . E. . . 5730 1 2 Varatharasa Thiviyanathan . . . . 5730 1 3 Jeffrey Rice . S. . . 5730 1 4 Bruce Luxon . A. . . 5730 1 5 Jamshed Shah . H. . . 5730 1 6 Haruhiko Yagi . . . . 5730 1 7 Jane Sayer . M. . . 5730 1 8 Herman Yeh . J.C. . . 5730 1 9 Donald Jerina . M. . . 5730 1 10 David Gorenstein . G. . . 5730 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 7,8,9,10-Tetrahydrobenzo[a]pyrene 5730 1 Benzo[a]pyrene 5730 1 stop_ save_ save_ref-1 _Citation.Sf_category citations _Citation.Sf_framecode ref-1 _Citation.Entry_ID 5730 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; 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 . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 . . . . . . 5730 2 stop_ save_ save_ref-2 _Citation.Sf_category citations _Citation.Sf_framecode ref-2 _Citation.Entry_ID 5730 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Case, D.A., Pearlman, D.A. et al, UCSF. ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 . . . . . . 5730 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_Benzo_a_pyrene_adducted_DNA_duplex _Assembly.Sf_category assembly _Assembly.Sf_framecode Benzo_a_pyrene_adducted_DNA_duplex _Assembly.Entry_ID 5730 _Assembly.ID 1 _Assembly.Name 'Benzo[a]Pyrene Adducted Adenine in a DNA duplex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 5730 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Strand1 1 $S1 . . . native . . . . . 5730 1 2 Strand2 2 $S2 . . . native . . . . . 5730 1 3 '7,8,9,10-tetrahydro benzo[a]pyrene' 3 $entity_BAP . . . native . . . . . 5730 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 DA 6 6 N6 . 3 . 3 BAP 1 1 C10 . . . . . . . . . . 5730 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1N8C . . . . . . 5730 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Benzo[a]Pyrene Adducted Adenine in a DNA duplex' system 5730 1 'Benzo[a]pyrene adducted DNA duplex' abbreviation 5730 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S1 _Entity.Sf_category entity _Entity.Sf_framecode S1 _Entity.Entry_ID 5730 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Benzo[a]pyrene adducted DNA duplex' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGGTCACGAGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Benzo[a]pyrene adducted DNA duplex' common 5730 1 'Benzo[a]pyrene adducted adenosine' abbreviation 5730 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . 5730 1 2 . DG . 5730 1 3 . DG . 5730 1 4 . DT . 5730 1 5 . DC . 5730 1 6 . DA . 5730 1 7 . DC . 5730 1 8 . DG . 5730 1 9 . DA . 5730 1 10 . DG . 5730 1 11 . DG . 5730 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 5730 1 . DG 2 2 5730 1 . DG 3 3 5730 1 . DT 4 4 5730 1 . DC 5 5 5730 1 . DA 6 6 5730 1 . DC 7 7 5730 1 . DG 8 8 5730 1 . DA 9 9 5730 1 . DG 10 10 5730 1 . DG 11 11 5730 1 stop_ save_ save_S2 _Entity.Sf_category entity _Entity.Sf_framecode S2 _Entity.Entry_ID 5730 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'Benzo[a]pyrene adducted DNA duplex' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CCTCGTGACCG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Benzo[a]pyrene adducted DNA duplex' common 5730 2 'Benzo[a]pyrene adducted adenosine' abbreviation 5730 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . 5730 2 2 . DC . 5730 2 3 . DT . 5730 2 4 . DC . 5730 2 5 . DG . 5730 2 6 . DT . 5730 2 7 . DG . 5730 2 8 . DA . 5730 2 9 . DC . 5730 2 10 . DC . 5730 2 11 . DG . 5730 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 5730 2 . DC 2 2 5730 2 . DT 3 3 5730 2 . DC 4 4 5730 2 . DG 5 5 5730 2 . DT 6 6 5730 2 . DG 7 7 5730 2 . DA 8 8 5730 2 . DC 9 9 5730 2 . DC 10 10 5730 2 . DG 11 11 5730 2 stop_ save_ save_entity_BAP _Entity.Sf_category entity _Entity.Sf_framecode entity_BAP _Entity.Entry_ID 5730 _Entity.ID 3 _Entity.BMRB_code BAP _Entity.Name 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID BAP _Entity.Nonpolymer_comp_label $chem_comp_BAP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 304.339 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE BMRB 5730 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE BMRB 5730 3 BAP 'Three letter code' 5730 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BAP $chem_comp_BAP 5730 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5730 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $S1 . . . . . . . . Eukaryota . . . . . . . . . . . . . . . . 5730 1 2 2 $S2 . . . . . . . . Eukaryota . . . . . . . . . . . . . . . . 5730 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5730 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $S1 . 'chemical synthesis' . . . . . . . . . . . . . . . ; Phosphoramadite chemistry was used to create the adducted strand using a synthetically produced cis-tetrahyrdrobenzo[a]pyrene-dA phosphoramaditeA ; 5730 1 2 2 $S2 . 'chemical synthesis' . . . . . . . . . . . . . . . ; Phosphoramadite chemistry was used to create the adducted strand using a synthetically produced cis-tetrahyrdrobenzo[a]pyrene-dA phosphoramaditeA ; 5730 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BAP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BAP _Chem_comp.Entry_ID 5730 _Chem_comp.ID BAP _Chem_comp.Provenance PDB _Chem_comp.Name 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code BAP _Chem_comp.PDB_code BAP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces BPC _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BAP _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 23 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H16 O3' _Chem_comp.Formula_weight 304.339 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1DXA _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID GFANZDFKCCJYRF-NSISKUIASA-N InChIKey InChI 1.03 5730 BAP ; InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1 ; InChI InChI 1.03 5730 BAP OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O SMILES ACDLabs 10.04 5730 BAP O[C@@H]1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 5730 BAP O[CH]1Cc2c(cc3ccc4cccc5ccc2c3c45)[CH](O)[CH]1O SMILES CACTVS 3.341 5730 BAP c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 5730 BAP c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H]([C@H]([C@@H]4O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5730 BAP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5730 BAP (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[pqr]tetraphene-7,8,9-triol 'SYSTEMATIC NAME' ACDLabs 10.04 5730 BAP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . -4.490 . -2.431 . 15.602 . -0.794 0.103 -4.781 1 . 5730 BAP C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -5.033 . -1.167 . 15.752 . 0.500 -0.038 -5.242 2 . 5730 BAP C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -4.198 . -0.046 . 15.655 . 1.567 -0.166 -4.373 3 . 5730 BAP C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . -2.817 . -0.218 . 15.405 . 1.352 -0.156 -2.993 4 . 5730 BAP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -1.973 . 0.899 . 15.309 . 2.418 -0.285 -2.070 5 . 5730 BAP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -0.612 . 0.723 . 15.058 . 2.188 -0.274 -0.737 6 . 5730 BAP C5A C5A C5A C5A . C . . N 0 . . . 1 yes no . . . . -0.075 . -0.571 . 14.858 . 0.874 -0.132 -0.228 7 . 5730 BAP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 1.286 . -0.761 . 14.482 . 0.625 -0.124 1.153 8 . 5730 BAP C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 1.769 . -2.058 . 14.224 . -0.663 0.018 1.618 9 . 5730 BAP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 0.928 . -3.151 . 14.450 . -1.730 0.148 0.736 10 . 5730 BAP C8A C8A C8A C8A . C . . N 0 . . . 1 yes no . . . . -0.418 . -2.949 . 14.787 . -1.524 0.141 -0.641 11 . 5730 BAP C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . -1.261 . -4.064 . 14.906 . -2.592 0.272 -1.562 12 . 5730 BAP C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . -2.603 . -3.879 . 15.198 . -2.364 0.261 -2.896 13 . 5730 BAP C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . -3.119 . -2.590 . 15.347 . -1.052 0.119 -3.408 14 . 5730 BAP C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . -2.282 . -1.490 . 15.243 . 0.031 -0.012 -2.511 15 . 5730 BAP C5B C5B C5B C5B . C . . N 0 . . . 1 yes no . . . . -0.924 . -1.667 . 14.967 . -0.205 -0.001 -1.126 16 . 5730 BAP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 3.168 . -2.296 . 13.682 . -0.989 0.050 3.090 17 . 5730 BAP O1' O1' O1' O1' . O . . N 0 . . . 1 no no . . . . 3.122 . -3.263 . 12.653 . -2.170 -0.719 3.328 18 . 5730 BAP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 3.843 . -1.049 . 13.108 . 0.160 -0.528 3.911 19 . 5730 BAP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 5.209 . -1.304 . 12.859 . -0.079 -0.303 5.302 20 . 5730 BAP C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 3.699 . 0.097 . 14.104 . 1.455 0.175 3.488 21 . 5730 BAP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 4.262 . -0.267 . 15.349 . 1.261 1.591 3.505 22 . 5730 BAP C4' C4' C4' C4' . C . . N 0 . . . 1 no no . . . . 2.213 . 0.428 . 14.286 . 1.808 -0.278 2.074 23 . 5730 BAP H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -5.160 . -3.268 . 15.672 . -1.609 0.201 -5.484 24 . 5730 BAP H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -6.088 . -1.133 . 15.940 . 0.682 -0.048 -6.306 25 . 5730 BAP H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -4.616 . 0.943 . 15.777 . 2.569 -0.275 -4.762 26 . 5730 BAP H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -2.366 . 1.898 . 15.421 . 3.429 -0.394 -2.435 27 . 5730 BAP H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -0.013 . 1.615 . 15.011 . 3.018 -0.375 -0.052 28 . 5730 BAP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 1.288 . -4.161 . 14.315 . -2.732 0.256 1.124 29 . 5730 BAP H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -0.894 . -5.067 . 14.770 . -3.601 0.383 -1.195 30 . 5730 BAP H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -3.244 . -4.724 . 15.310 . -3.194 0.363 -3.579 31 . 5730 BAP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 3.778 . -2.694 . 14.494 . -1.165 1.081 3.397 32 . 5730 BAP HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 4.013 . -3.389 . 12.318 . -2.877 -0.313 2.809 33 . 5730 BAP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 3.364 . -0.771 . 12.169 . 0.245 -1.598 3.721 34 . 5730 BAP HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 5.639 . -1.482 . 13.699 . -0.910 -0.748 5.517 35 . 5730 BAP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 4.236 . 0.971 . 13.733 . 2.260 -0.093 4.172 36 . 5730 BAP HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 4.176 . 0.475 . 15.950 . 2.096 1.990 3.225 37 . 5730 BAP H4'1 H4'1 H4'1 1H4' . H . . N 0 . . . 0 no no . . . . 2.153 . 1.035 . 15.186 . 2.635 0.324 1.699 38 . 5730 BAP H4'2 H4'2 H4'2 2H4' . H . . N 0 . . . 0 no no . . . . 2.085 . 1.149 . 15.126 . 2.110 -1.325 2.098 39 . 5730 BAP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 C2 yes N 1 . 5730 BAP 2 . SING C1 C1A yes N 2 . 5730 BAP 3 . SING C1 H1 no N 3 . 5730 BAP 4 . SING C2 C3 yes N 4 . 5730 BAP 5 . SING C2 H2 no N 5 . 5730 BAP 6 . DOUB C3 C3A yes N 6 . 5730 BAP 7 . SING C3 H3 no N 7 . 5730 BAP 8 . SING C3A C4 yes N 8 . 5730 BAP 9 . SING C3A C3B yes N 9 . 5730 BAP 10 . DOUB C4 C5 yes N 10 . 5730 BAP 11 . SING C4 H4 no N 11 . 5730 BAP 12 . SING C5 C5A yes N 12 . 5730 BAP 13 . SING C5 H5 no N 13 . 5730 BAP 14 . DOUB C5A C6 yes N 14 . 5730 BAP 15 . SING C5A C5B yes N 15 . 5730 BAP 16 . SING C6 C7 yes N 16 . 5730 BAP 17 . SING C6 C4' no N 17 . 5730 BAP 18 . DOUB C7 C8 yes N 18 . 5730 BAP 19 . SING C7 C1' no N 19 . 5730 BAP 20 . SING C8 C8A yes N 20 . 5730 BAP 21 . SING C8 H8 no N 21 . 5730 BAP 22 . DOUB C8A C9 yes N 22 . 5730 BAP 23 . SING C8A C5B yes N 23 . 5730 BAP 24 . SING C9 C10 yes N 24 . 5730 BAP 25 . SING C9 H9 no N 25 . 5730 BAP 26 . DOUB C10 C1A yes N 26 . 5730 BAP 27 . SING C10 H10 no N 27 . 5730 BAP 28 . SING C1A C3B yes N 28 . 5730 BAP 29 . DOUB C3B C5B yes N 29 . 5730 BAP 30 . SING C1' O1' no N 30 . 5730 BAP 31 . SING C1' C2' no N 31 . 5730 BAP 32 . SING C1' H1' no N 32 . 5730 BAP 33 . SING O1' HO1 no N 33 . 5730 BAP 34 . SING C2' O2' no N 34 . 5730 BAP 35 . SING C2' C3' no N 35 . 5730 BAP 36 . SING C2' H2' no N 36 . 5730 BAP 37 . SING O2' HO2 no N 37 . 5730 BAP 38 . SING C3' O3' no N 38 . 5730 BAP 39 . SING C3' C4' no N 39 . 5730 BAP 40 . SING C3' H3' no N 40 . 5730 BAP 41 . SING O3' HO3 no N 41 . 5730 BAP 42 . SING C4' H4'1 no N 42 . 5730 BAP 43 . SING C4' H4'2 no N 43 . 5730 BAP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5730 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Benzo[a]pyrene adducted DNA duplex' . . . 1 $S1 . . 1.5 . . mM . . . . 5730 1 2 'Benzo[a]pyrene adducted DNA duplex' . . . 2 $S2 . . 1.5 . . mM . . . . 5730 1 3 '(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE' . . . 3 $entity_BAP . . 1.5 . . mM . . . . 5730 1 4 Phosphates . . . . . . . 20 . . mM . . . . 5730 1 5 NaCl . . . . . . . 57 . . mM . . . . 5730 1 6 'sodium azide' . . . . . . . 0.5 . . mM . . . . 5730 1 7 H2O . . . . . . . 90 . . % . . . . 5730 1 8 D2O . . . . . . . 10 . . % . . . . 5730 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5730 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Benzo[a]pyrene adducted DNA duplex' . . . 1 $S1 . . 1.5 . . mM . . . . 5730 2 2 'Benzo[a]pyrene adducted DNA duplex' . . . 2 $S2 . . 1.5 . . mM . . . . 5730 2 3 '(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE' . . . 3 $entity_BAP . . 1.5 . . mM . . . . 5730 2 4 Phosphates . . . . . . . 20 . . mM . . . . 5730 2 5 NaCl . . . . . . . 57 . . mM . . . . 5730 2 6 'sodium azide' . . . . . . . 0.5 . . mM . . . . 5730 2 7 D2O . . . . . . . 99.96 . . % . . . . 5730 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5730 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 5730 1 pH 6.7 0.2 n/a 5730 1 pressure 1 . atm 5730 1 temperature 278 1 K 5730 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 5730 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 5730 2 pH* 6.7 0.2 n/a 5730 2 pressure 1 . atm 5730 2 temperature 288 1 K 5730 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5730 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5730 1 'data analysis' 5730 1 stop_ save_ save_MORASS _Software.Sf_category software _Software.Sf_framecode MORASS _Software.Entry_ID 5730 _Software.ID 2 _Software.Name MORASS _Software.Version 2.51 _Software.Details 'Total NOE Relaxation Matrix Calculations' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 5730 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref-1 5730 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 5730 _Software.ID 3 _Software.Name AMBER _Software.Version '5.0, 6.0, and 7.0' _Software.Details ; PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM, FERGUSON,SEIBEL,SINGH,WEINER,KOLLMAN ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5730 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref-2 5730 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 5730 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYplus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 5730 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unityplus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5730 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian UNITYplus . 600 . . . 5730 1 2 spectrometer_2 Varian Unityplus . 750 . . . 5730 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5730 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5730 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5730 1 3 '2D ROESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5730 1 4 Exchange-Only . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5730 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 5730 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5730 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5730 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 5730 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 DC H41 H 1 8.10 0.01 . 2 . . . . . . . . 5730 1 2 . 1 1 1 1 DC H42 H 1 7.04 0.01 . 2 . . . . . . . . 5730 1 3 . 1 1 1 1 DC H5 H 1 5.75 0.01 . 1 . . . . . . . . 5730 1 4 . 1 1 1 1 DC H6 H 1 7.47 0.01 . 1 . . . . . . . . 5730 1 5 . 1 1 1 1 DC H1' H 1 5.62 0.01 . 1 . . . . . . . . 5730 1 6 . 1 1 1 1 DC H2' H 1 1.75 0.01 . 1 . . . . . . . . 5730 1 7 . 1 1 1 1 DC H2'' H 1 2.25 0.01 . 1 . . . . . . . . 5730 1 8 . 1 1 1 1 DC H3' H 1 4.57 0.01 . 1 . . . . . . . . 5730 1 9 . 1 1 1 1 DC H4' H 1 3.94 0.01 . 1 . . . . . . . . 5730 1 10 . 1 1 1 1 DC H5' H 1 3.59 0.01 . 2 . . . . . . . . 5730 1 11 . 1 1 1 1 DC H5'' H 1 3.59 0.01 . 2 . . . . . . . . 5730 1 12 . 1 1 2 2 DG H1 H 1 13.03 0.01 . 1 . . . . . . . . 5730 1 13 . 1 1 2 2 DG H8 H 1 7.80 0.01 . 1 . . . . . . . . 5730 1 14 . 1 1 2 2 DG H1' H 1 5.38 0.01 . 1 . . . . . . . . 5730 1 15 . 1 1 2 2 DG H2' H 1 2.58 0.01 . 1 . . . . . . . . 5730 1 16 . 1 1 2 2 DG H2'' H 1 2.58 0.01 . 1 . . . . . . . . 5730 1 17 . 1 1 2 2 DG H3' H 1 4.85 0.01 . 1 . . . . . . . . 5730 1 18 . 1 1 2 2 DG H4' H 1 4.17 0.01 . 1 . . . . . . . . 5730 1 19 . 1 1 2 2 DG H5' H 1 3.95 0.01 . 2 . . . . . . . . 5730 1 20 . 1 1 2 2 DG H5'' H 1 3.84 0.01 . 2 . . . . . . . . 5730 1 21 . 1 1 3 3 DG H1 H 1 12.59 0.01 . 1 . . . . . . . . 5730 1 22 . 1 1 3 3 DG H8 H 1 7.65 0.01 . 1 . . . . . . . . 5730 1 23 . 1 1 3 3 DG H1' H 1 5.84 0.01 . 1 . . . . . . . . 5730 1 24 . 1 1 3 3 DG H2' H 1 2.42 0.01 . 1 . . . . . . . . 5730 1 25 . 1 1 3 3 DG H2'' H 1 2.55 0.01 . 1 . . . . . . . . 5730 1 26 . 1 1 3 3 DG H3' H 1 4.84 0.01 . 1 . . . . . . . . 5730 1 27 . 1 1 3 3 DG H4' H 1 4.29 0.01 . 1 . . . . . . . . 5730 1 28 . 1 1 3 3 DG H5' H 1 4.00 0.01 . 2 . . . . . . . . 5730 1 29 . 1 1 3 3 DG H5'' H 1 4.06 0.01 . 2 . . . . . . . . 5730 1 30 . 1 1 4 4 DT H3 H 1 13.35 0.01 . 1 . . . . . . . . 5730 1 31 . 1 1 4 4 DT H6 H 1 6.93 0.01 . 1 . . . . . . . . 5730 1 32 . 1 1 4 4 DT H71 H 1 1.04 0.01 . 2 . . . . . . . . 5730 1 33 . 1 1 4 4 DT H72 H 1 1.04 0.01 . 2 . . . . . . . . 5730 1 34 . 1 1 4 4 DT H73 H 1 1.04 0.01 . 2 . . . . . . . . 5730 1 35 . 1 1 4 4 DT H1' H 1 5.84 0.01 . 1 . . . . . . . . 5730 1 36 . 1 1 4 4 DT H2' H 1 1.60 0.01 . 1 . . . . . . . . 5730 1 37 . 1 1 4 4 DT H2'' H 1 1.99 0.01 . 1 . . . . . . . . 5730 1 38 . 1 1 4 4 DT H3' H 1 4.69 0.01 . 1 . . . . . . . . 5730 1 39 . 1 1 4 4 DT H4' H 1 3.99 0.01 . 1 . . . . . . . . 5730 1 40 . 1 1 4 4 DT H5' H 1 4.07 0.01 . 2 . . . . . . . . 5730 1 41 . 1 1 4 4 DT H5'' H 1 3.94 0.01 . 2 . . . . . . . . 5730 1 42 . 1 1 5 5 DC H41 H 1 6.64 0.01 . 2 . . . . . . . . 5730 1 43 . 1 1 5 5 DC H42 H 1 6.10 0.01 . 2 . . . . . . . . 5730 1 44 . 1 1 5 5 DC H5 H 1 5.23 0.01 . 1 . . . . . . . . 5730 1 45 . 1 1 5 5 DC H6 H 1 7.67 0.01 . 1 . . . . . . . . 5730 1 46 . 1 1 5 5 DC H1' H 1 5.91 0.01 . 1 . . . . . . . . 5730 1 47 . 1 1 5 5 DC H2' H 1 2.50 0.01 . 1 . . . . . . . . 5730 1 48 . 1 1 5 5 DC H2'' H 1 2.64 0.01 . 1 . . . . . . . . 5730 1 49 . 1 1 5 5 DC H3' H 1 5.00 0.01 . 1 . . . . . . . . 5730 1 50 . 1 1 5 5 DC H4' H 1 4.25 0.01 . 1 . . . . . . . . 5730 1 51 . 1 1 5 5 DC H5' H 1 3.97 0.01 . 2 . . . . . . . . 5730 1 52 . 1 1 5 5 DC H5'' H 1 3.93 0.01 . 2 . . . . . . . . 5730 1 53 . 1 1 6 6 DA H2 H 1 7.79 0.01 . 1 . . . . . . . . 5730 1 54 . 1 1 6 6 DA H61 H 1 6.60 0.01 . 2 . . . . . . . . 5730 1 55 . 1 1 6 6 DA H8 H 1 8.73 0.01 . 1 . . . . . . . . 5730 1 56 . 1 1 6 6 DA H1' H 1 6.31 0.01 . 1 . . . . . . . . 5730 1 57 . 1 1 6 6 DA H2' H 1 2.67 0.01 . 1 . . . . . . . . 5730 1 58 . 1 1 6 6 DA H2'' H 1 2.80 0.01 . 1 . . . . . . . . 5730 1 59 . 1 1 6 6 DA H3' H 1 5.06 0.01 . 1 . . . . . . . . 5730 1 60 . 1 1 6 6 DA H4' H 1 4.46 0.01 . 1 . . . . . . . . 5730 1 61 . 1 1 6 6 DA H5' H 1 4.12 0.01 . 2 . . . . . . . . 5730 1 62 . 1 1 6 6 DA H5'' H 1 4.14 0.01 . 2 . . . . . . . . 5730 1 63 . 1 1 7 7 DC H41 H 1 8.03 0.01 . 2 . . . . . . . . 5730 1 64 . 1 1 7 7 DC H42 H 1 6.52 0.01 . 2 . . . . . . . . 5730 1 65 . 1 1 7 7 DC H5 H 1 5.24 0.01 . 1 . . . . . . . . 5730 1 66 . 1 1 7 7 DC H6 H 1 7.42 0.01 . 1 . . . . . . . . 5730 1 67 . 1 1 7 7 DC H1' H 1 5.24 0.01 . 1 . . . . . . . . 5730 1 68 . 1 1 7 7 DC H2' H 1 2.11 0.01 . 1 . . . . . . . . 5730 1 69 . 1 1 7 7 DC H2'' H 1 2.24 0.01 . 1 . . . . . . . . 5730 1 70 . 1 1 7 7 DC H3' H 1 4.79 0.01 . 1 . . . . . . . . 5730 1 71 . 1 1 7 7 DC H4' H 1 4.10 0.01 . 1 . . . . . . . . 5730 1 72 . 1 1 7 7 DC H5' H 1 4.02 0.01 . 2 . . . . . . . . 5730 1 73 . 1 1 7 7 DC H5'' H 1 4.05 0.01 . 2 . . . . . . . . 5730 1 74 . 1 1 8 8 DG H1 H 1 12.87 0.01 . 1 . . . . . . . . 5730 1 75 . 1 1 8 8 DG H8 H 1 7.83 0.01 . 1 . . . . . . . . 5730 1 76 . 1 1 8 8 DG H1' H 1 5.42 0.01 . 1 . . . . . . . . 5730 1 77 . 1 1 8 8 DG H2' H 1 2.61 0.01 . 1 . . . . . . . . 5730 1 78 . 1 1 8 8 DG H2'' H 1 2.68 0.01 . 1 . . . . . . . . 5730 1 79 . 1 1 8 8 DG H3' H 1 4.92 0.01 . 1 . . . . . . . . 5730 1 80 . 1 1 8 8 DG H4' H 1 4.24 0.01 . 1 . . . . . . . . 5730 1 81 . 1 1 8 8 DG H5' H 1 4.01 0.01 . 2 . . . . . . . . 5730 1 82 . 1 1 8 8 DG H5'' H 1 3.93 0.01 . 2 . . . . . . . . 5730 1 83 . 1 1 9 9 DA H2 H 1 7.63 0.01 . 1 . . . . . . . . 5730 1 84 . 1 1 9 9 DA H8 H 1 8.00 0.01 . 1 . . . . . . . . 5730 1 85 . 1 1 9 9 DA H1' H 1 5.86 0.01 . 1 . . . . . . . . 5730 1 86 . 1 1 9 9 DA H2' H 1 2.52 0.01 . 1 . . . . . . . . 5730 1 87 . 1 1 9 9 DA H2'' H 1 2.72 0.01 . 1 . . . . . . . . 5730 1 88 . 1 1 9 9 DA H3' H 1 4.93 0.01 . 1 . . . . . . . . 5730 1 89 . 1 1 9 9 DA H4' H 1 4.28 0.01 . 1 . . . . . . . . 5730 1 90 . 1 1 9 9 DA H5' H 1 4.01 0.01 . 2 . . . . . . . . 5730 1 91 . 1 1 9 9 DA H5'' H 1 4.07 0.01 . 2 . . . . . . . . 5730 1 92 . 1 1 10 10 DG H1 H 1 12.88 0.01 . 1 . . . . . . . . 5730 1 93 . 1 1 10 10 DG H8 H 1 7.53 0.01 . 1 . . . . . . . . 5730 1 94 . 1 1 10 10 DG H1' H 1 5.46 0.01 . 1 . . . . . . . . 5730 1 95 . 1 1 10 10 DG H2' H 1 2.38 0.01 . 1 . . . . . . . . 5730 1 96 . 1 1 10 10 DG H2'' H 1 2.52 0.01 . 1 . . . . . . . . 5730 1 97 . 1 1 10 10 DG H3' H 1 4.83 0.01 . 1 . . . . . . . . 5730 1 98 . 1 1 10 10 DG H4' H 1 4.21 0.01 . 1 . . . . . . . . 5730 1 99 . 1 1 10 10 DG H5' H 1 4.04 0.01 . 2 . . . . . . . . 5730 1 100 . 1 1 10 10 DG H5'' H 1 4.07 0.01 . 2 . . . . . . . . 5730 1 101 . 1 1 11 11 DG H8 H 1 7.57 0.01 . 1 . . . . . . . . 5730 1 102 . 1 1 11 11 DG H1' H 1 6.00 0.01 . 1 . . . . . . . . 5730 1 103 . 1 1 11 11 DG H2' H 1 2.30 0.01 . 1 . . . . . . . . 5730 1 104 . 1 1 11 11 DG H2'' H 1 2.22 0.01 . 1 . . . . . . . . 5730 1 105 . 1 1 11 11 DG H3' H 1 4.48 0.01 . 1 . . . . . . . . 5730 1 106 . 1 1 11 11 DG H4' H 1 4.09 0.01 . 1 . . . . . . . . 5730 1 107 . 1 1 11 11 DG H5' H 1 3.98 0.01 . 2 . . . . . . . . 5730 1 108 . 1 1 11 11 DG H5'' H 1 4.03 0.01 . 2 . . . . . . . . 5730 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5730 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 5730 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 . 2 2 1 1 DC H5 H 1 5.86 0.01 . 1 . . . . . . . . 5730 2 2 . 2 2 1 1 DC H6 H 1 7.73 0.01 . 1 . . . . . . . . 5730 2 3 . 2 2 1 1 DC H1' H 1 5.89 0.01 . 1 . . . . . . . . 5730 2 4 . 2 2 1 1 DC H2' H 1 2.16 0.01 . 1 . . . . . . . . 5730 2 5 . 2 2 1 1 DC H2'' H 1 2.47 0.01 . 1 . . . . . . . . 5730 2 6 . 2 2 1 1 DC H3' H 1 4.59 0.01 . 1 . . . . . . . . 5730 2 7 . 2 2 1 1 DC H4' H 1 4.04 0.01 . 1 . . . . . . . . 5730 2 8 . 2 2 1 1 DC H5' H 1 3.69 0.01 . 2 . . . . . . . . 5730 2 9 . 2 2 1 1 DC H5'' H 1 3.69 0.01 . 2 . . . . . . . . 5730 2 10 . 2 2 2 2 DC H41 H 1 8.32 0.01 . 2 . . . . . . . . 5730 2 11 . 2 2 2 2 DC H42 H 1 7.02 0.01 . 2 . . . . . . . . 5730 2 12 . 2 2 2 2 DC H5 H 1 5.58 0.01 . 1 . . . . . . . . 5730 2 13 . 2 2 2 2 DC H6 H 1 7.61 0.01 . 1 . . . . . . . . 5730 2 14 . 2 2 2 2 DC H1' H 1 5.92 0.01 . 1 . . . . . . . . 5730 2 15 . 2 2 2 2 DC H2' H 1 2.11 0.01 . 1 . . . . . . . . 5730 2 16 . 2 2 2 2 DC H2'' H 1 2.42 0.01 . 1 . . . . . . . . 5730 2 17 . 2 2 2 2 DC H3' H 1 4.73 0.01 . 1 . . . . . . . . 5730 2 18 . 2 2 2 2 DC H4' H 1 4.11 0.01 . 1 . . . . . . . . 5730 2 19 . 2 2 2 2 DC H5' H 1 4.01 0.01 . 2 . . . . . . . . 5730 2 20 . 2 2 2 2 DC H5'' H 1 4.00 0.01 . 2 . . . . . . . . 5730 2 21 . 2 2 3 3 DT H3 H 1 13.82 0.01 . 1 . . . . . . . . 5730 2 22 . 2 2 3 3 DT H6 H 1 7.37 0.01 . 1 . . . . . . . . 5730 2 23 . 2 2 3 3 DT H71 H 1 1.54 0.01 . 2 . . . . . . . . 5730 2 24 . 2 2 3 3 DT H72 H 1 1.54 0.01 . 2 . . . . . . . . 5730 2 25 . 2 2 3 3 DT H73 H 1 1.54 0.01 . 2 . . . . . . . . 5730 2 26 . 2 2 3 3 DT H1' H 1 5.97 0.01 . 1 . . . . . . . . 5730 2 27 . 2 2 3 3 DT H2' H 1 2.11 0.01 . 1 . . . . . . . . 5730 2 28 . 2 2 3 3 DT H2'' H 1 2.40 0.01 . 1 . . . . . . . . 5730 2 29 . 2 2 3 3 DT H3' H 1 4.77 0.01 . 1 . . . . . . . . 5730 2 30 . 2 2 3 3 DT H4' H 1 4.11 0.01 . 1 . . . . . . . . 5730 2 31 . 2 2 3 3 DT H5' H 1 4.01 0.01 . 2 . . . . . . . . 5730 2 32 . 2 2 3 3 DT H5'' H 1 4.01 0.01 . 2 . . . . . . . . 5730 2 33 . 2 2 4 4 DC H41 H 1 8.44 0.01 . 2 . . . . . . . . 5730 2 34 . 2 2 4 4 DC H42 H 1 6.99 0.01 . 2 . . . . . . . . 5730 2 35 . 2 2 4 4 DC H5 H 1 5.52 0.01 . 1 . . . . . . . . 5730 2 36 . 2 2 4 4 DC H6 H 1 7.23 0.01 . 1 . . . . . . . . 5730 2 37 . 2 2 4 4 DC H1' H 1 5.42 0.01 . 1 . . . . . . . . 5730 2 38 . 2 2 4 4 DC H2' H 1 1.63 0.01 . 1 . . . . . . . . 5730 2 39 . 2 2 4 4 DC H2'' H 1 2.00 0.01 . 1 . . . . . . . . 5730 2 40 . 2 2 4 4 DC H3' H 1 4.61 0.01 . 1 . . . . . . . . 5730 2 41 . 2 2 4 4 DC H4' H 1 3.92 0.01 . 1 . . . . . . . . 5730 2 42 . 2 2 4 4 DC H5' H 1 4.01 0.01 . 2 . . . . . . . . 5730 2 43 . 2 2 4 4 DC H5'' H 1 3.92 0.01 . 2 . . . . . . . . 5730 2 44 . 2 2 5 5 DG H1 H 1 12.76 0.01 . 1 . . . . . . . . 5730 2 45 . 2 2 5 5 DG H8 H 1 7.38 0.01 . 1 . . . . . . . . 5730 2 46 . 2 2 5 5 DG H1' H 1 5.48 0.01 . 1 . . . . . . . . 5730 2 47 . 2 2 5 5 DG H2' H 1 1.97 0.01 . 1 . . . . . . . . 5730 2 48 . 2 2 5 5 DG H2'' H 1 1.97 0.01 . 1 . . . . . . . . 5730 2 49 . 2 2 5 5 DG H3' H 1 4.64 0.01 . 1 . . . . . . . . 5730 2 50 . 2 2 5 5 DG H4' H 1 4.05 0.01 . 1 . . . . . . . . 5730 2 51 . 2 2 5 5 DG H5' H 1 3.78 0.01 . 2 . . . . . . . . 5730 2 52 . 2 2 5 5 DG H5'' H 1 3.84 0.01 . 2 . . . . . . . . 5730 2 53 . 2 2 6 6 DT H3 H 1 11.49 0.01 . 1 . . . . . . . . 5730 2 54 . 2 2 6 6 DT H6 H 1 5.87 0.01 . 1 . . . . . . . . 5730 2 55 . 2 2 6 6 DT H71 H 1 0.18 0.01 . 2 . . . . . . . . 5730 2 56 . 2 2 6 6 DT H72 H 1 0.18 0.01 . 2 . . . . . . . . 5730 2 57 . 2 2 6 6 DT H73 H 1 0.18 0.01 . 2 . . . . . . . . 5730 2 58 . 2 2 6 6 DT H1' H 1 4.99 0.01 . 1 . . . . . . . . 5730 2 59 . 2 2 6 6 DT H2' H 1 1.57 0.01 . 1 . . . . . . . . 5730 2 60 . 2 2 6 6 DT H2'' H 1 1.86 0.01 . 1 . . . . . . . . 5730 2 61 . 2 2 6 6 DT H3' H 1 4.54 0.01 . 1 . . . . . . . . 5730 2 62 . 2 2 6 6 DT H4' H 1 3.79 0.01 . 1 . . . . . . . . 5730 2 63 . 2 2 6 6 DT H5' H 1 3.79 0.01 . 2 . . . . . . . . 5730 2 64 . 2 2 6 6 DT H5'' H 1 3.79 0.01 . 2 . . . . . . . . 5730 2 65 . 2 2 7 7 DG H1 H 1 10.86 0.01 . 1 . . . . . . . . 5730 2 66 . 2 2 7 7 DG H8 H 1 7.70 0.01 . 1 . . . . . . . . 5730 2 67 . 2 2 7 7 DG H1' H 1 4.68 0.01 . 1 . . . . . . . . 5730 2 68 . 2 2 7 7 DG H2' H 1 2.58 0.01 . 1 . . . . . . . . 5730 2 69 . 2 2 7 7 DG H2'' H 1 2.58 0.01 . 1 . . . . . . . . 5730 2 70 . 2 2 7 7 DG H3' H 1 4.73 0.01 . 1 . . . . . . . . 5730 2 71 . 2 2 7 7 DG H4' H 1 4.20 0.01 . 1 . . . . . . . . 5730 2 72 . 2 2 7 7 DG H5' H 1 4.12 0.01 . 2 . . . . . . . . 5730 2 73 . 2 2 7 7 DG H5'' H 1 3.89 0.01 . 2 . . . . . . . . 5730 2 74 . 2 2 8 8 DA H2 H 1 7.63 0.01 . 1 . . . . . . . . 5730 2 75 . 2 2 8 8 DA H8 H 1 8.13 0.01 . 1 . . . . . . . . 5730 2 76 . 2 2 8 8 DA H1' H 1 6.09 0.01 . 1 . . . . . . . . 5730 2 77 . 2 2 8 8 DA H2' H 1 2.66 0.01 . 1 . . . . . . . . 5730 2 78 . 2 2 8 8 DA H2'' H 1 2.75 0.01 . 1 . . . . . . . . 5730 2 79 . 2 2 8 8 DA H3' H 1 4.94 0.01 . 1 . . . . . . . . 5730 2 80 . 2 2 8 8 DA H4' H 1 4.36 0.01 . 1 . . . . . . . . 5730 2 81 . 2 2 8 8 DA H5' H 1 4.08 0.01 . 2 . . . . . . . . 5730 2 82 . 2 2 8 8 DA H5'' H 1 4.02 0.01 . 2 . . . . . . . . 5730 2 83 . 2 2 9 9 DC H41 H 1 7.89 0.01 . 2 . . . . . . . . 5730 2 84 . 2 2 9 9 DC H42 H 1 6.38 0.01 . 2 . . . . . . . . 5730 2 85 . 2 2 9 9 DC H5 H 1 5.14 0.01 . 1 . . . . . . . . 5730 2 86 . 2 2 9 9 DC H6 H 1 7.14 0.01 . 1 . . . . . . . . 5730 2 87 . 2 2 9 9 DC H1' H 1 5.69 0.01 . 1 . . . . . . . . 5730 2 88 . 2 2 9 9 DC H2' H 1 1.81 0.01 . 1 . . . . . . . . 5730 2 89 . 2 2 9 9 DC H2'' H 1 2.23 0.01 . 1 . . . . . . . . 5730 2 90 . 2 2 9 9 DC H3' H 1 4.64 0.01 . 1 . . . . . . . . 5730 2 91 . 2 2 9 9 DC H4' H 1 4.16 0.01 . 1 . . . . . . . . 5730 2 92 . 2 2 9 9 DC H5' H 1 4.02 0.01 . 2 . . . . . . . . 5730 2 93 . 2 2 9 9 DC H5'' H 1 4.02 0.01 . 2 . . . . . . . . 5730 2 94 . 2 2 10 10 DC H41 H 1 8.50 0.01 . 2 . . . . . . . . 5730 2 95 . 2 2 10 10 DC H42 H 1 6.94 0.01 . 2 . . . . . . . . 5730 2 96 . 2 2 10 10 DC H5 H 1 5.49 0.01 . 1 . . . . . . . . 5730 2 97 . 2 2 10 10 DC H6 H 1 7.32 0.01 . 1 . . . . . . . . 5730 2 98 . 2 2 10 10 DC H1' H 1 5.45 0.01 . 1 . . . . . . . . 5730 2 99 . 2 2 10 10 DC H2' H 1 1.86 0.01 . 1 . . . . . . . . 5730 2 100 . 2 2 10 10 DC H2'' H 1 2.20 0.01 . 1 . . . . . . . . 5730 2 101 . 2 2 10 10 DC H3' H 1 4.69 0.01 . 1 . . . . . . . . 5730 2 102 . 2 2 10 10 DC H4' H 1 3.96 0.01 . 1 . . . . . . . . 5730 2 103 . 2 2 10 10 DC H5' H 1 4.02 0.01 . 2 . . . . . . . . 5730 2 104 . 2 2 10 10 DC H5'' H 1 3.92 0.01 . 2 . . . . . . . . 5730 2 105 . 2 2 11 11 DG H8 H 1 7.84 0.01 . 1 . . . . . . . . 5730 2 106 . 2 2 11 11 DG H1' H 1 6.05 0.01 . 1 . . . . . . . . 5730 2 107 . 2 2 11 11 DG H2' H 1 2.52 0.01 . 1 . . . . . . . . 5730 2 108 . 2 2 11 11 DG H2'' H 1 2.25 0.01 . 1 . . . . . . . . 5730 2 109 . 2 2 11 11 DG H3' H 1 4.57 0.01 . 1 . . . . . . . . 5730 2 110 . 2 2 11 11 DG H4' H 1 4.07 0.01 . 1 . . . . . . . . 5730 2 111 . 2 2 11 11 DG H5' H 1 3.95 0.01 . 2 . . . . . . . . 5730 2 112 . 2 2 11 11 DG H5'' H 1 3.95 0.01 . 2 . . . . . . . . 5730 2 stop_ save_ save_chemical_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_3 _Assigned_chem_shift_list.Entry_ID 5730 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 5730 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 . 3 3 1 1 BAP H1 H 1 7.03 0.01 . 1 . . . . . . . . 5730 3 2 . 3 3 1 1 BAP H2 H 1 7.00 0.01 . 1 . . . . . . . . 5730 3 3 . 3 3 1 1 BAP H3 H 1 7.35 0.01 . 1 . . . . . . . . 5730 3 4 . 3 3 1 1 BAP H4 H 1 7.57 0.01 . 1 . . . . . . . . 5730 3 5 . 3 3 1 1 BAP H5 H 1 7.59 0.01 . 1 . . . . . . . . 5730 3 6 . 3 3 1 1 BAP H6 H 1 7.68 0.01 . 1 . . . . . . . . 5730 3 7 . 3 3 1 1 BAP H71 H 1 3.24 0.01 . 1 . . . . . . . . 5730 3 8 . 3 3 1 1 BAP H72 H 1 3.08 0.01 . 1 . . . . . . . . 5730 3 9 . 3 3 1 1 BAP H81 H 1 1.92 0.01 . 1 . . . . . . . . 5730 3 10 . 3 3 1 1 BAP H82 H 1 2.04 0.01 . 1 . . . . . . . . 5730 3 11 . 3 3 1 1 BAP H9 H 1 4.18 0.01 . 1 . . . . . . . . 5730 3 12 . 3 3 1 1 BAP H10 H 1 5.50 0.01 . 1 . . . . . . . . 5730 3 13 . 3 3 1 1 BAP H11 H 1 6.48 0.01 . 1 . . . . . . . . 5730 3 14 . 3 3 1 1 BAP H12 H 1 6.98 0.01 . 1 . . . . . . . . 5730 3 stop_ save_