data_31249 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31249 _Entry.Title ; The specificity and structure of DNA crosslinking by a gut bacterial genotoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-05-25 _Entry.Accession_date 2025-05-25 _Entry.Last_release_date 2025-07-31 _Entry.Original_release_date 2025-07-31 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 V.D. D'Souza V.D. . . . 31249 2 E. Balskus E. P. . . 31249 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 31249 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31249 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 15 31249 '15N chemical shifts' 7 31249 '1H chemical shifts' 157 31249 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 1 . . 2025-11-19 . original BMRB . 31249 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9OSO 'BMRB Entry Tracking System' 31249 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31249 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The specificity and structure of DNA crosslinking by a gut bacterial genotoxin ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 V.D. D'Souza V.D. . . . 31249 1 2 E. Balskus E. P. . . 31249 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31249 _Assembly.ID 1 _Assembly.Name DNA-COLIBACTIN _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 unit_1 1 $entity_1 A A yes . . . . . . 31249 1 2 unit_2 1 $entity_1 B B yes . . . . . . 31249 1 3 unit_3 2 $entity_2 C A no . . . . . . 31249 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31249 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGCGAXTATTCGCG ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4313.816 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . 31249 1 2 . DG . 31249 1 3 . DC . 31249 1 4 . DG . 31249 1 5 . DA . 31249 1 6 . A1CEB . 31249 1 7 . DT . 31249 1 8 . DA . 31249 1 9 . DT . 31249 1 10 . DT . 31249 1 11 . DC . 31249 1 12 . DG . 31249 1 13 . DC . 31249 1 14 . DG . 31249 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 31249 1 . DG 2 2 31249 1 . DC 3 3 31249 1 . DG 4 4 31249 1 . DA 5 5 31249 1 . A1CEB 6 6 31249 1 . DT 7 7 31249 1 . DA 8 8 31249 1 . DT 9 9 31249 1 . DT 10 10 31249 1 . DC 11 11 31249 1 . DG 12 12 31249 1 . DC 13 13 31249 1 . DG 14 14 31249 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 31249 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 745.871 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 301 A1CEC . 31249 2 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 31249 _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 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 31249 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 31249 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 31249 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_A1CEB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A1CEB _Chem_comp.Entry_ID 31249 _Chem_comp.ID A1CEB _Chem_comp.Provenance . _Chem_comp.Name '[(2~{R},3~{R},4~{S},5~{R})-5-(6-azanyl-3-methyl-purin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code A1CEB _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C11 H16 F N5 O6 P 1' _Chem_comp.Formula_weight 364.247 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_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 C2 . C2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 1 . 31249 A1CEB C4 . C4 . . C . . N . . . . . yes . . . . . . . . . . . . . . 2 . 31249 A1CEB C5 . C5 . . C . . N . . . . . yes . . . . . . . . . . . . . . 3 . 31249 A1CEB C6 . C6 . . C . . N . . . . . yes . . . . . . . . . . . . . . 4 . 31249 A1CEB P . P . . P . . N . . . . . no . . . . . . . . . . . . . . 5 . 31249 A1CEB OP1 . OP1 . . O . . N . . . . . no . . . . . . . . . . . . . . 6 . 31249 A1CEB OP2 . OP2 . . O . . N . . . . . no . . . . . . . . . . . . . . 7 . 31249 A1CEB O5' . O5' . . O . . N . . . . . no . . . . . . . . . . . . . . 8 . 31249 A1CEB N9 . N9 . . N . . N . . . . . yes . . . . . . . . . . . . . . 9 . 31249 A1CEB N3 . N3 . . N . . N . . . . . yes . . . . . . . . . . . . . . 10 . 31249 A1CEB C28 . C28 . . C . . N . . . . . no . . . . . . . . . . . . . . 11 . 31249 A1CEB N1 . N1 . . N . . N . . . . . yes . . . . . . . . . . . . . . 12 . 31249 A1CEB N6 . N6 . . N . . N . . . . . no . . . . . . . . . . . . . . 13 . 31249 A1CEB N7 . N7 . . N . . N . . . . . yes . . . . . . . . . . . . . . 14 . 31249 A1CEB C8 . C8 . . C . . N . . . . . yes . . . . . . . . . . . . . . 15 . 31249 A1CEB F2' . F2' . . F . . N . . . . . no . . . . . . . . . . . . . . 16 . 31249 A1CEB C2' . C2' . . C . . S . . . . . no . . . . . . . . . . . . . . 17 . 31249 A1CEB C5' . C5' . . C . . N . . . . . no . . . . . . . . . . . . . . 18 . 31249 A1CEB C4' . C4' . . C . . R . . . . . no . . . . . . . . . . . . . . 19 . 31249 A1CEB O4' . O4' . . O . . N . . . . . no . . . . . . . . . . . . . . 20 . 31249 A1CEB C1' . C1' . . C . . R . . . . . no . . . . . . . . . . . . . . 21 . 31249 A1CEB C3' . C3' . . C . . R . . . . . no . . . . . . . . . . . . . . 22 . 31249 A1CEB O3' . O3' . . O . . N . . . . . no . . . . . . . . . . . . . . 23 . 31249 A1CEB H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 24 . 31249 A1CEB HOP2 . HOP2 . . H . . N . . . . . no . . . . . . . . . . . . . . 25 . 31249 A1CEB H28B . H28B . . H . . N . . . . . no . . . . . . . . . . . . . . 26 . 31249 A1CEB H28A . H28A . . H . . N . . . . . no . . . . . . . . . . . . . . 27 . 31249 A1CEB H4 . H4 . . H . . N . . . . . no . . . . . . . . . . . . . . 28 . 31249 A1CEB H62 . H62 . . H . . N . . . . . no . . . . . . . . . . . . . . 29 . 31249 A1CEB H61 . H61 . . H . . N . . . . . no . . . . . . . . . . . . . . 30 . 31249 A1CEB H8 . H8 . . H . . N . . . . . no . . . . . . . . . . . . . . 31 . 31249 A1CEB H2'' . H2'' . . H . . N . . . . . no . . . . . . . . . . . . . . 32 . 31249 A1CEB H5' . H5' . . H . . N . . . . . no . . . . . . . . . . . . . . 33 . 31249 A1CEB H5'' . H5'' . . H . . N . . . . . no . . . . . . . . . . . . . . 34 . 31249 A1CEB H4' . H4' . . H . . N . . . . . no . . . . . . . . . . . . . . 35 . 31249 A1CEB H1' . H1' . . H . . N . . . . . no . . . . . . . . . . . . . . 36 . 31249 A1CEB H3' . H3' . . H . . N . . . . . no . . . . . . . . . . . . . . 37 . 31249 A1CEB HO3' . HO3' . . H . . N . . . . . no . . . . . . . . . . . . . . 38 . 31249 A1CEB OP3 . OP3 . . O . . N . . . . . no . . . . . . . . . . . . . . 39 . 31249 A1CEB HOP3 . HOP3 . . H . . N . . . . . no . . . . . . . . . . . . . . 40 . 31249 A1CEB 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 . SING N6 C6 no N 1 . 31249 A1CEB 2 . SING OP2 P no N 2 . 31249 A1CEB 3 . DOUB N7 C8 yes N 3 . 31249 A1CEB 4 . SING N7 C5 yes N 4 . 31249 A1CEB 5 . DOUB P OP1 no N 5 . 31249 A1CEB 6 . SING P O5' no N 6 . 31249 A1CEB 7 . DOUB C6 C5 yes N 7 . 31249 A1CEB 8 . SING C6 N1 yes N 8 . 31249 A1CEB 9 . SING C8 N9 yes N 9 . 31249 A1CEB 10 . SING C5 C4 yes N 10 . 31249 A1CEB 11 . SING O5' C5' no N 11 . 31249 A1CEB 12 . SING F2' C2' no N 12 . 31249 A1CEB 13 . DOUB N1 C2 yes N 13 . 31249 A1CEB 14 . SING N9 C4 yes N 14 . 31249 A1CEB 15 . SING N9 C1' no N 15 . 31249 A1CEB 16 . SING C5' C4' no N 16 . 31249 A1CEB 17 . DOUB C4 N3 yes N 17 . 31249 A1CEB 18 . SING C2 N3 yes N 18 . 31249 A1CEB 19 . SING C2' C1' no N 19 . 31249 A1CEB 20 . SING C2' C3' no N 20 . 31249 A1CEB 21 . SING O4' C1' no N 21 . 31249 A1CEB 22 . SING O4' C4' no N 22 . 31249 A1CEB 23 . SING N3 C28 no N 23 . 31249 A1CEB 24 . SING C4' C3' no N 24 . 31249 A1CEB 25 . SING C3' O3' no N 25 . 31249 A1CEB 26 . SING C2 H2 no N 26 . 31249 A1CEB 27 . SING OP2 HOP2 no N 27 . 31249 A1CEB 28 . SING C28 H28B no N 28 . 31249 A1CEB 29 . SING C28 H28A no N 29 . 31249 A1CEB 30 . SING C28 H4 no N 30 . 31249 A1CEB 31 . SING N6 H62 no N 31 . 31249 A1CEB 32 . SING N6 H61 no N 32 . 31249 A1CEB 33 . SING C8 H8 no N 33 . 31249 A1CEB 34 . SING C2' H2'' no N 34 . 31249 A1CEB 35 . SING C5' H5' no N 35 . 31249 A1CEB 36 . SING C5' H5'' no N 36 . 31249 A1CEB 37 . SING C4' H4' no N 37 . 31249 A1CEB 38 . SING C1' H1' no N 38 . 31249 A1CEB 39 . SING C3' H3' no N 39 . 31249 A1CEB 40 . SING O3' HO3' no N 40 . 31249 A1CEB 41 . SING P OP3 no N 41 . 31249 A1CEB 42 . SING OP3 HOP3 no N 42 . 31249 A1CEB stop_ save_ save_chem_comp_A1CEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A1CEC _Chem_comp.Entry_ID 31249 _Chem_comp.ID A1CEC _Chem_comp.Provenance . _Chem_comp.Name ; N-({4-[(2R)-2-amino-2-{4-[(2-{(4Z)-2-methyl-4-[(5S)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1H-pyrrol-3-yl}acetamido)acetyl]-1,3-thiazol-2-yl}acetyl]-1,3-thiazol-2-yl}methyl)-2-{(4Z)-2-methyl-4-[(5S)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1H-pyrrol-3-yl}acetamide ; _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code A1CEC _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C35 H39 N9 O6 S2' _Chem_comp.Formula_weight 745.871 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_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 N1 . N1 . . N . . N . . . . . no . . . . . . . . . . . . . . 41 . 31249 A1CEC N3 . N3 . . N . . N . . . . . no . . . . . . . . . . . . . . 42 . 31249 A1CEC C27' . C27' . . C . . N . . . . . no . . . . . . . . . . . . . . 43 . 31249 A1CEC C26' . C26' . . C . . N . . . . . no . . . . . . . . . . . . . . 44 . 31249 A1CEC N2' . N2' . . N . . N . . . . . no . . . . . . . . . . . . . . 45 . 31249 A1CEC C25' . C25' . . C . . N . . . . . no . . . . . . . . . . . . . . 46 . 31249 A1CEC O13' . O13' . . O . . N . . . . . no . . . . . . . . . . . . . . 47 . 31249 A1CEC C24' . C24' . . C . . N . . . . . no . . . . . . . . . . . . . . 48 . 31249 A1CEC C23' . C23' . . C . . N . . . . . no . . . . . . . . . . . . . . 49 . 31249 A1CEC C22' . C22' . . C . . N . . . . . no . . . . . . . . . . . . . . 50 . 31249 A1CEC C21' . C21' . . C . . N . . . . . no . . . . . . . . . . . . . . 51 . 31249 A1CEC C19' . C19' . . C . . S . . . . . no . . . . . . . . . . . . . . 52 . 31249 A1CEC C20' . C20' . . C . . N . . . . . no . . . . . . . . . . . . . . 53 . 31249 A1CEC N1' . N1' . . N . . N . . . . . no . . . . . . . . . . . . . . 54 . 31249 A1CEC C29' . C29' . . C . . N . . . . . no . . . . . . . . . . . . . . 55 . 31249 A1CEC C30' . C30' . . C . . N . . . . . no . . . . . . . . . . . . . . 56 . 31249 A1CEC C31' . C31' . . C . . N . . . . . no . . . . . . . . . . . . . . 57 . 31249 A1CEC O14' . O14' . . O . . N . . . . . no . . . . . . . . . . . . . . 58 . 31249 A1CEC N3' . N3' . . N . . N . . . . . no . . . . . . . . . . . . . . 59 . 31249 A1CEC C42 . C42 . . C . . N . . . . . no . . . . . . . . . . . . . . 60 . 31249 A1CEC C41 . C41 . . C . . N . . . . . no . . . . . . . . . . . . . . 61 . 31249 A1CEC O16 . O16 . . O . . N . . . . . no . . . . . . . . . . . . . . 62 . 31249 A1CEC C40 . C40 . . C . . N . . . . . yes . . . . . . . . . . . . . . 63 . 31249 A1CEC N4' . N4' . . N . . N . . . . . yes . . . . . . . . . . . . . . 64 . 31249 A1CEC C39 . C39 . . C . . N . . . . . yes . . . . . . . . . . . . . . 65 . 31249 A1CEC S12 . S12 . . S . . N . . . . . yes . . . . . . . . . . . . . . 66 . 31249 A1CEC C38 . C38 . . C . . N . . . . . yes . . . . . . . . . . . . . . 67 . 31249 A1CEC C37 . C37 . . C . . N . . . . . no . . . . . . . . . . . . . . 68 . 31249 A1CEC N37 . N37 . . N . . N . . . . . no . . . . . . . . . . . . . . 69 . 31249 A1CEC C36 . C36 . . C . . N . . . . . no . . . . . . . . . . . . . . 70 . 31249 A1CEC O15 . O15 . . O . . N . . . . . no . . . . . . . . . . . . . . 71 . 31249 A1CEC C35 . C35 . . C . . N . . . . . yes . . . . . . . . . . . . . . 72 . 31249 A1CEC C34 . C34 . . C . . N . . . . . yes . . . . . . . . . . . . . . 73 . 31249 A1CEC C33 . C33 . . C . . N . . . . . yes . . . . . . . . . . . . . . 74 . 31249 A1CEC N4 . N4 . . N . . N . . . . . yes . . . . . . . . . . . . . . 75 . 31249 A1CEC S11 . S11 . . S . . N . . . . . yes . . . . . . . . . . . . . . 76 . 31249 A1CEC C27 . C27 . . C . . N . . . . . no . . . . . . . . . . . . . . 77 . 31249 A1CEC C26 . C26 . . C . . N . . . . . no . . . . . . . . . . . . . . 78 . 31249 A1CEC N2 . N2 . . N . . N . . . . . no . . . . . . . . . . . . . . 79 . 31249 A1CEC C25 . C25 . . C . . N . . . . . no . . . . . . . . . . . . . . 80 . 31249 A1CEC O13 . O13 . . O . . N . . . . . no . . . . . . . . . . . . . . 81 . 31249 A1CEC C24 . C24 . . C . . N . . . . . no . . . . . . . . . . . . . . 82 . 31249 A1CEC C23 . C23 . . C . . N . . . . . no . . . . . . . . . . . . . . 83 . 31249 A1CEC C22 . C22 . . C . . N . . . . . no . . . . . . . . . . . . . . 84 . 31249 A1CEC C21 . C21 . . C . . N . . . . . no . . . . . . . . . . . . . . 85 . 31249 A1CEC C19 . C19 . . C . . S . . . . . no . . . . . . . . . . . . . . 86 . 31249 A1CEC C20 . C20 . . C . . N . . . . . no . . . . . . . . . . . . . . 87 . 31249 A1CEC C29 . C29 . . C . . N . . . . . no . . . . . . . . . . . . . . 88 . 31249 A1CEC C30 . C30 . . C . . N . . . . . no . . . . . . . . . . . . . . 89 . 31249 A1CEC C31 . C31 . . C . . N . . . . . no . . . . . . . . . . . . . . 90 . 31249 A1CEC O14 . O14 . . O . . N . . . . . no . . . . . . . . . . . . . . 91 . 31249 A1CEC C32 . C32 . . C . . N . . . . . no . . . . . . . . . . . . . . 92 . 31249 A1CEC H11 . H11 . . H . . N . . . . . no . . . . . . . . . . . . . . 93 . 31249 A1CEC H13 . H13 . . H . . N . . . . . no . . . . . . . . . . . . . . 94 . 31249 A1CEC H27D . H27D . . H . . N . . . . . no . . . . . . . . . . . . . . 95 . 31249 A1CEC H27E . H27E . . H . . N . . . . . no . . . . . . . . . . . . . . 96 . 31249 A1CEC H1 . H1 . . H . . N . . . . . no . . . . . . . . . . . . . . 97 . 31249 A1CEC H12' . H12' . . H . . N . . . . . no . . . . . . . . . . . . . . 98 . 31249 A1CEC H22E . H22E . . H . . N . . . . . no . . . . . . . . . . . . . . 99 . 31249 A1CEC H22D . H22D . . H . . N . . . . . no . . . . . . . . . . . . . . 100 . 31249 A1CEC H21D . H21D . . H . . N . . . . . no . . . . . . . . . . . . . . 101 . 31249 A1CEC H21E . H21E . . H . . N . . . . . no . . . . . . . . . . . . . . 102 . 31249 A1CEC H19D . H19D . . H . . N . . . . . no . . . . . . . . . . . . . . 103 . 31249 A1CEC H20F . H20F . . H . . N . . . . . no . . . . . . . . . . . . . . 104 . 31249 A1CEC H20E . H20E . . H . . N . . . . . no . . . . . . . . . . . . . . 105 . 31249 A1CEC H20D . H20D . . H . . N . . . . . no . . . . . . . . . . . . . . 106 . 31249 A1CEC H11' . H11' . . H . . N . . . . . no . . . . . . . . . . . . . . 107 . 31249 A1CEC H30D . H30D . . H . . N . . . . . no . . . . . . . . . . . . . . 108 . 31249 A1CEC H30E . H30E . . H . . N . . . . . no . . . . . . . . . . . . . . 109 . 31249 A1CEC H13' . H13' . . H . . N . . . . . no . . . . . . . . . . . . . . 110 . 31249 A1CEC H42A . H42A . . H . . N . . . . . no . . . . . . . . . . . . . . 111 . 31249 A1CEC H42B . H42B . . H . . N . . . . . no . . . . . . . . . . . . . . 112 . 31249 A1CEC H39 . H39 . . H . . N . . . . . no . . . . . . . . . . . . . . 113 . 31249 A1CEC H15 . H15 . . H . . N . . . . . no . . . . . . . . . . . . . . 114 . 31249 A1CEC H34 . H34 . . H . . N . . . . . no . . . . . . . . . . . . . . 115 . 31249 A1CEC H27B . H27B . . H . . N . . . . . no . . . . . . . . . . . . . . 116 . 31249 A1CEC H27A . H27A . . H . . N . . . . . no . . . . . . . . . . . . . . 117 . 31249 A1CEC H4 . H4 . . H . . N . . . . . no . . . . . . . . . . . . . . 118 . 31249 A1CEC H12 . H12 . . H . . N . . . . . no . . . . . . . . . . . . . . 119 . 31249 A1CEC H22B . H22B . . H . . N . . . . . no . . . . . . . . . . . . . . 120 . 31249 A1CEC H22A . H22A . . H . . N . . . . . no . . . . . . . . . . . . . . 121 . 31249 A1CEC H21B . H21B . . H . . N . . . . . no . . . . . . . . . . . . . . 122 . 31249 A1CEC H21A . H21A . . H . . N . . . . . no . . . . . . . . . . . . . . 123 . 31249 A1CEC H19A . H19A . . H . . N . . . . . no . . . . . . . . . . . . . . 124 . 31249 A1CEC H20C . H20C . . H . . N . . . . . no . . . . . . . . . . . . . . 125 . 31249 A1CEC H20B . H20B . . H . . N . . . . . no . . . . . . . . . . . . . . 126 . 31249 A1CEC H20A . H20A . . H . . N . . . . . no . . . . . . . . . . . . . . 127 . 31249 A1CEC H30A . H30A . . H . . N . . . . . no . . . . . . . . . . . . . . 128 . 31249 A1CEC H30B . H30B . . H . . N . . . . . no . . . . . . . . . . . . . . 129 . 31249 A1CEC H32A . H32A . . H . . N . . . . . no . . . . . . . . . . . . . . 130 . 31249 A1CEC H32B . H32B . . H . . N . . . . . no . . . . . . . . . . . . . . 131 . 31249 A1CEC 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 O13' C25' no N 43 . 31249 A1CEC 2 . SING C20' C19' no N 44 . 31249 A1CEC 3 . SING N1' C19' no N 45 . 31249 A1CEC 4 . SING N1' C23' no N 46 . 31249 A1CEC 5 . SING C19' C21' no N 47 . 31249 A1CEC 6 . SING C25' N2' no N 48 . 31249 A1CEC 7 . SING C25' C24' no N 49 . 31249 A1CEC 8 . SING N2' C26' no N 50 . 31249 A1CEC 9 . DOUB C23' C24' no Z 51 . 31249 A1CEC 10 . SING C23' C22' no N 52 . 31249 A1CEC 11 . SING C24' C29' no N 53 . 31249 A1CEC 12 . SING C21' C22' no N 54 . 31249 A1CEC 13 . DOUB C26' C29' no N 55 . 31249 A1CEC 14 . SING C26' C27' no N 56 . 31249 A1CEC 15 . SING C29' C30' no N 57 . 31249 A1CEC 16 . DOUB O14' C31' no N 58 . 31249 A1CEC 17 . SING C27 C26 no N 59 . 31249 A1CEC 18 . SING N2 C26 no N 60 . 31249 A1CEC 19 . SING N2 C25 no N 61 . 31249 A1CEC 20 . SING C30' C31' no N 62 . 31249 A1CEC 21 . SING C31' N3' no N 63 . 31249 A1CEC 22 . DOUB C26 C29 no N 64 . 31249 A1CEC 23 . DOUB O13 C25 no N 65 . 31249 A1CEC 24 . SING C25 C24 no N 66 . 31249 A1CEC 25 . SING N3' C42 no N 67 . 31249 A1CEC 26 . SING C42 C41 no N 68 . 31249 A1CEC 27 . SING C29 C24 no N 69 . 31249 A1CEC 28 . SING C29 C30 no N 70 . 31249 A1CEC 29 . DOUB C24 C23 no Z 71 . 31249 A1CEC 30 . DOUB N37 C37 no N 72 . 31249 A1CEC 31 . DOUB C41 O16 no N 73 . 31249 A1CEC 32 . SING C41 C40 no N 74 . 31249 A1CEC 33 . SING C30 C31 no N 75 . 31249 A1CEC 34 . SING N3 C32 no N 76 . 31249 A1CEC 35 . SING N3 C31 no N 77 . 31249 A1CEC 36 . SING N4' C40 yes N 78 . 31249 A1CEC 37 . DOUB N4' C38 yes N 79 . 31249 A1CEC 38 . SING C32 C33 no N 80 . 31249 A1CEC 39 . DOUB C31 O14 no N 81 . 31249 A1CEC 40 . SING C23 N1 no N 82 . 31249 A1CEC 41 . SING C23 C22 no N 83 . 31249 A1CEC 42 . DOUB C40 C39 yes N 84 . 31249 A1CEC 43 . SING N1 C19 no N 85 . 31249 A1CEC 44 . DOUB N4 C33 yes N 86 . 31249 A1CEC 45 . SING N4 C35 yes N 87 . 31249 A1CEC 46 . SING C37 C38 no N 88 . 31249 A1CEC 47 . SING C37 C36 no N 89 . 31249 A1CEC 48 . SING C38 S12 yes N 90 . 31249 A1CEC 49 . SING C33 S11 yes N 91 . 31249 A1CEC 50 . SING C39 S12 yes N 92 . 31249 A1CEC 51 . SING C35 C36 no N 93 . 31249 A1CEC 52 . DOUB C35 C34 yes N 94 . 31249 A1CEC 53 . DOUB C36 O15 no N 95 . 31249 A1CEC 54 . SING C22 C21 no N 96 . 31249 A1CEC 55 . SING C19 C20 no N 97 . 31249 A1CEC 56 . SING C19 C21 no N 98 . 31249 A1CEC 57 . SING S11 C34 yes N 99 . 31249 A1CEC 58 . SING N1 H11 no N 100 . 31249 A1CEC 59 . SING N3 H13 no N 101 . 31249 A1CEC 60 . SING C27' H27D no N 102 . 31249 A1CEC 61 . SING C27' H27E no N 103 . 31249 A1CEC 62 . SING C27' H1 no N 104 . 31249 A1CEC 63 . SING N2' H12' no N 105 . 31249 A1CEC 64 . SING C22' H22E no N 106 . 31249 A1CEC 65 . SING C22' H22D no N 107 . 31249 A1CEC 66 . SING C21' H21D no N 108 . 31249 A1CEC 67 . SING C21' H21E no N 109 . 31249 A1CEC 68 . SING C19' H19D no N 110 . 31249 A1CEC 69 . SING C20' H20F no N 111 . 31249 A1CEC 70 . SING C20' H20E no N 112 . 31249 A1CEC 71 . SING C20' H20D no N 113 . 31249 A1CEC 72 . SING N1' H11' no N 114 . 31249 A1CEC 73 . SING C30' H30D no N 115 . 31249 A1CEC 74 . SING C30' H30E no N 116 . 31249 A1CEC 75 . SING N3' H13' no N 117 . 31249 A1CEC 76 . SING C42 H42A no N 118 . 31249 A1CEC 77 . SING C42 H42B no N 119 . 31249 A1CEC 78 . SING C39 H39 no N 120 . 31249 A1CEC 79 . SING N37 H15 no N 121 . 31249 A1CEC 80 . SING C34 H34 no N 122 . 31249 A1CEC 81 . SING C27 H27B no N 123 . 31249 A1CEC 82 . SING C27 H27A no N 124 . 31249 A1CEC 83 . SING C27 H4 no N 125 . 31249 A1CEC 84 . SING N2 H12 no N 126 . 31249 A1CEC 85 . SING C22 H22B no N 127 . 31249 A1CEC 86 . SING C22 H22A no N 128 . 31249 A1CEC 87 . SING C21 H21B no N 129 . 31249 A1CEC 88 . SING C21 H21A no N 130 . 31249 A1CEC 89 . SING C19 H19A no N 131 . 31249 A1CEC 90 . SING C20 H20C no N 132 . 31249 A1CEC 91 . SING C20 H20B no N 133 . 31249 A1CEC 92 . SING C20 H20A no N 134 . 31249 A1CEC 93 . SING C30 H30A no N 135 . 31249 A1CEC 94 . SING C30 H30B no N 136 . 31249 A1CEC 95 . SING C32 H32A no N 137 . 31249 A1CEC 96 . SING C32 H32B no N 138 . 31249 A1CEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31249 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 ug/uL DNA-COLIBACTIN, 10 mM TRIS, 10 mM sodium chloride, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 DNA-COLIBACTIN 'natural abundance' 1 $assembly 1 $entity_1 . . 1.5 . . ug/uL . . . . 31249 1 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 31249 1 3 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 31249 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31249 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 ug/uL [U-100% 13C; U-100% 15N] DNA-COLIBACTIN, 10 mM TRIS, 10 mM sodium chloride, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 DNA-COLIBACTIN '[U-100% 13C; U-100% 15N]' 1 $assembly 1 $entity_1 . . 1.5 . . ug/uL . . . . 31249 2 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 31249 2 3 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 31249 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 31249 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 ug/uL [U-100% 13C; U-100% 15N] DNA-COLIBACTIN, 10 mM TRIS, 10 mM sodium chloride, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _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 DNA-COLIBACTIN '[U-100% 13C; U-100% 15N]' 1 $assembly 1 $entity_1 . . 1.5 . . ug/uL . . . . 31249 3 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 31249 3 3 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 31249 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 31249 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 ug/uL DNA-COLIBACTIN, 10 mM TRIS, 10 mM sodium chloride, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _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 DNA-COLIBACTIN 'natural abundance' 1 $assembly 1 $entity_1 . . 1.5 . . ug/uL . . . . 31249 4 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 31249 4 3 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 31249 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 31249 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '10 mM Tris 10 mM Nacl' 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' 20 . mM 31249 1 pH 8.2 . pH 31249 1 pressure 1 . bar 31249 1 temperature 278 . K 31249 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31249 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 31249 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31249 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31249 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31249 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31249 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31249 _Software.ID 3 _Software.Type . _Software.Name NMRFx _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruce Johnson' . . 31249 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31249 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31249 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31249 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE II' . 700 . . . 31249 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 31249 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31249 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31249 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31249 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31249 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 31249 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 TMS protons . . . . ppm 0 na indirect 1.0 . . . . . 31249 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31249 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_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 '2D 1H-1H NOESY' . . . 31249 1 2 '2D 1H-15N HSQC' . . . 31249 1 3 '2D 1H-13C HSQC' . . . 31249 1 4 '2D 1H-1H NOESY' . . . 31249 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 H1' H 1 5.7235 . . 1 . . . . A 101 DC H1' . 31249 1 2 . 1 . 1 1 1 DC H2' H 1 2.0004 . . . . . . . A 101 DC H2' . 31249 1 3 . 1 . 1 1 1 DC H2'' H 1 2.4128 . . . . . . . A 101 DC H2'' . 31249 1 4 . 1 . 1 1 1 DC H3' H 1 4.6976 . . 1 . . . . A 101 DC H3' . 31249 1 5 . 1 . 1 1 1 DC H4' H 1 4.0569 . . 1 . . . . A 101 DC H4' . 31249 1 6 . 1 . 1 1 1 DC H5 H 1 5.9019 . . 1 . . . . A 101 DC H5 . 31249 1 7 . 1 . 1 1 1 DC H5' H 1 3.9930 . . . . . . . A 101 DC H5' . 31249 1 8 . 1 . 1 1 1 DC H6 H 1 7.5374 . . 1 . . . . A 101 DC H6 . 31249 1 9 . 1 . 1 1 1 DC H41 H 1 8.0922 . . . . . . . A 101 DC H41 . 31249 1 10 . 1 . 1 1 1 DC H42 H 1 7.1094 . . . . . . . A 101 DC H42 . 31249 1 11 . 1 . 1 2 2 DG H1' H 1 5.8583 . . 1 . . . . A 102 DG H1' . 31249 1 12 . 1 . 1 2 2 DG H2' H 1 2.6331 . . . . . . . A 102 DG H2' . 31249 1 13 . 1 . 1 2 2 DG H2'' H 1 2.7113 . . . . . . . A 102 DG H2'' . 31249 1 14 . 1 . 1 2 2 DG H3' H 1 4.9568 . . 1 . . . . A 102 DG H3' . 31249 1 15 . 1 . 1 2 2 DG H4' H 1 4.3297 . . 1 . . . . A 102 DG H4' . 31249 1 16 . 1 . 1 2 2 DG H5' H 1 4.1638 . . . . . . . A 102 DG H5' . 31249 1 17 . 1 . 1 2 2 DG H5'' H 1 4.1142 . . . . . . . A 102 DG H5'' . 31249 1 18 . 1 . 1 2 2 DG H8 H 1 7.8470 . . 1 . . . . A 102 DG H8 . 31249 1 19 . 1 . 1 3 3 DC H1' H 1 5.5661 . . 1 . . . . A 103 DC H1' . 31249 1 20 . 1 . 1 3 3 DC H2' H 1 1.9956 . . . . . . . A 103 DC H2' . 31249 1 21 . 1 . 1 3 3 DC H2'' H 1 2.3659 . . . . . . . A 103 DC H2'' . 31249 1 22 . 1 . 1 3 3 DC H4' H 1 4.1047 . . 1 . . . . A 103 DC H4' . 31249 1 23 . 1 . 1 3 3 DC H5 H 1 5.2908 . . 1 . . . . A 103 DC H5 . 31249 1 24 . 1 . 1 3 3 DC H5' H 1 3.9871 . . . . . . . A 103 DC H5' . 31249 1 25 . 1 . 1 3 3 DC H6 H 1 7.1628 . . 1 . . . . A 103 DC H6 . 31249 1 26 . 1 . 1 3 3 DC H41 H 1 8.2217 . . . . . . . A 103 DC H41 . 31249 1 27 . 1 . 1 3 3 DC H42 H 1 6.3386 . . . . . . . A 103 DC H42 . 31249 1 28 . 1 . 1 4 4 DG H1 H 1 12.7331 . . 1 . . . . A 104 DG H1 . 31249 1 29 . 1 . 1 4 4 DG H1' H 1 5.7350 . . 1 . . . . A 104 DG H1' . 31249 1 30 . 1 . 1 4 4 DG H2' H 1 2.5490 . . . . . . . A 104 DG H2' . 31249 1 31 . 1 . 1 4 4 DG H2'' H 1 2.8102 . . . . . . . A 104 DG H2'' . 31249 1 32 . 1 . 1 4 4 DG H3' H 1 4.9877 . . 1 . . . . A 104 DG H3' . 31249 1 33 . 1 . 1 4 4 DG H4' H 1 4.3243 . . 1 . . . . A 104 DG H4' . 31249 1 34 . 1 . 1 4 4 DG H8 H 1 7.6686 . . 1 . . . . A 104 DG H8 . 31249 1 35 . 1 . 1 5 5 DA H1' H 1 5.4669 . . 1 . . . . A 105 DA H1' . 31249 1 36 . 1 . 1 5 5 DA H2 H 1 7.0346 . . 1 . . . . A 105 DA H2 . 31249 1 37 . 1 . 1 5 5 DA H2' H 1 2.6712 . . . . . . . A 105 DA H2' . 31249 1 38 . 1 . 1 5 5 DA H2'' H 1 2.6911 . . . . . . . A 105 DA H2'' . 31249 1 39 . 1 . 1 5 5 DA H3' H 1 5.0065 . . 1 . . . . A 105 DA H3' . 31249 1 40 . 1 . 1 5 5 DA H4' H 1 4.4812 . . 1 . . . . A 105 DA H4' . 31249 1 41 . 1 . 1 5 5 DA H8 H 1 8.0230 . . 1 . . . . A 105 DA H8 . 31249 1 42 . 1 . 1 5 5 DA H61 H 1 7.6143 . . . . . . . A 105 DA H61 . 31249 1 43 . 1 . 1 6 6 A1CEB H1' H 1 5.6982 . . . . . . . A 106 A1CEB H1' . 31249 1 44 . 1 . 1 6 6 A1CEB H2 H 1 7.7187 . . 1 . . . . A 106 A1CEB H2 . 31249 1 45 . 1 . 1 6 6 A1CEB H2'' H 1 2.8048 . . . . . . . A 106 A1CEB H2'' . 31249 1 46 . 1 . 1 6 6 A1CEB H3' H 1 4.7802 . . . . . . . A 106 A1CEB H3' . 31249 1 47 . 1 . 1 6 6 A1CEB H8 H 1 8.6552 . . . . . . . A 106 A1CEB H8 . 31249 1 48 . 1 . 1 6 6 A1CEB H28A H 1 3.1748 . . . . . . . A 106 A1CEB H28A . 31249 1 49 . 1 . 1 6 6 A1CEB H28B H 1 3.1617 . . . . . . . A 106 A1CEB H28B . 31249 1 50 . 1 . 1 6 6 A1CEB H61 H 1 9.1250 . . . . . . . A 106 A1CEB H61 . 31249 1 51 . 1 . 1 6 6 A1CEB H62 H 1 8.2308 . . . . . . . A 106 A1CEB H62 . 31249 1 52 . 1 . 1 6 6 A1CEB C28 C 13 41.1672 . . . . . . . A 106 A1CEB C28 . 31249 1 53 . 1 . 1 7 7 DT H1' H 1 5.8801 . . 1 . . . . A 107 DT H1' . 31249 1 54 . 1 . 1 7 7 DT H2' H 1 2.1859 . . . . . . . A 107 DT H2' . 31249 1 55 . 1 . 1 7 7 DT H2'' H 1 2.5648 . . . . . . . A 107 DT H2'' . 31249 1 56 . 1 . 1 7 7 DT H3 H 1 12.5498 . . 1 . . . . A 107 DT H3 . 31249 1 57 . 1 . 1 7 7 DT H3' H 1 4.9231 . . 1 . . . . A 107 DT H3' . 31249 1 58 . 1 . 1 7 7 DT H4' H 1 4.2456 . . 1 . . . . A 107 DT H4' . 31249 1 59 . 1 . 1 7 7 DT H6 H 1 7.2904 . . 1 . . . . A 107 DT H6 . 31249 1 60 . 1 . 1 7 7 DT H71 H 1 1.4989 . . 1 . . . . A 107 DT H71 . 31249 1 61 . 1 . 1 7 7 DT H72 H 1 1.4989 . . 1 . . . . A 107 DT H72 . 31249 1 62 . 1 . 1 7 7 DT H73 H 1 1.4989 . . 1 . . . . A 107 DT H73 . 31249 1 63 . 1 . 1 8 8 DA H1' H 1 5.7654 . . 1 . . . . A 108 DA H1' . 31249 1 64 . 1 . 1 8 8 DA H2 H 1 7.3219 . . 1 . . . . A 108 DA H2 . 31249 1 65 . 1 . 1 8 8 DA H2' H 1 2.4755 . . . . . . . A 108 DA H2' . 31249 1 66 . 1 . 1 8 8 DA H2'' H 1 2.8514 . . . . . . . A 108 DA H2'' . 31249 1 67 . 1 . 1 8 8 DA H3' H 1 4.8544 . . 1 . . . . A 108 DA H3' . 31249 1 68 . 1 . 1 8 8 DA H4' H 1 4.6047 . . 1 . . . . A 108 DA H4' . 31249 1 69 . 1 . 1 8 8 DA H8 H 1 8.2160 . . 1 . . . . A 108 DA H8 . 31249 1 70 . 1 . 1 8 8 DA H61 H 1 7.5432 . . . . . . . A 108 DA H61 . 31249 1 71 . 1 . 1 8 8 DA H62 H 1 6.4892 . . . . . . . A 108 DA H62 . 31249 1 72 . 1 . 1 9 9 DT H1' H 1 5.4196 . . 1 . . . . A 109 DT H1' . 31249 1 73 . 1 . 1 9 9 DT H2' H 1 2.4803 . . . . . . . A 109 DT H2' . 31249 1 74 . 1 . 1 9 9 DT H3 H 1 11.8147 . . 1 . . . . A 109 DT H3 . 31249 1 75 . 1 . 1 9 9 DT H3' H 1 4.6191 . . 1 . . . . A 109 DT H3' . 31249 1 76 . 1 . 1 9 9 DT H4' H 1 3.9759 . . 1 . . . . A 109 DT H4' . 31249 1 77 . 1 . 1 9 9 DT H5' H 1 3.5521 . . . . . . . A 109 DT H5' . 31249 1 78 . 1 . 1 9 9 DT H6 H 1 7.0902 . . 1 . . . . A 109 DT H6 . 31249 1 79 . 1 . 1 9 9 DT H71 H 1 1.3229 . . 1 . . . . A 109 DT H71 . 31249 1 80 . 1 . 1 9 9 DT H72 H 1 1.3229 . . 1 . . . . A 109 DT H72 . 31249 1 81 . 1 . 1 9 9 DT H73 H 1 1.3229 . . 1 . . . . A 109 DT H73 . 31249 1 82 . 1 . 1 10 10 DT H1' H 1 5.8580 . . 1 . . . . A 110 DT H1' . 31249 1 83 . 1 . 1 10 10 DT H2' H 1 1.8085 . . . . . . . A 110 DT H2' . 31249 1 84 . 1 . 1 10 10 DT H2'' H 1 2.2873 . . . . . . . A 110 DT H2'' . 31249 1 85 . 1 . 1 10 10 DT H3 H 1 13.3711 . . 1 . . . . A 110 DT H3 . 31249 1 86 . 1 . 1 10 10 DT H3' H 1 4.9101 . . 1 . . . . A 110 DT H3' . 31249 1 87 . 1 . 1 10 10 DT H4' H 1 4.0329 . . 1 . . . . A 110 DT H4' . 31249 1 88 . 1 . 1 10 10 DT H5' H 1 3.2773 . . . . . . . A 110 DT H5' . 31249 1 89 . 1 . 1 10 10 DT H6 H 1 7.4195 . . 1 . . . . A 110 DT H6 . 31249 1 90 . 1 . 1 10 10 DT H71 H 1 1.5598 . . 1 . . . . A 110 DT H71 . 31249 1 91 . 1 . 1 10 10 DT H72 H 1 1.5598 . . 1 . . . . A 110 DT H72 . 31249 1 92 . 1 . 1 10 10 DT H73 H 1 1.5598 . . 1 . . . . A 110 DT H73 . 31249 1 93 . 1 . 1 11 11 DC H1' H 1 5.9629 . . 1 . . . . A 111 DC H1' . 31249 1 94 . 1 . 1 11 11 DC H2' H 1 1.7537 . . . . . . . A 111 DC H2' . 31249 1 95 . 1 . 1 11 11 DC H2'' H 1 2.5160 . . . . . . . A 111 DC H2'' . 31249 1 96 . 1 . 1 11 11 DC H3' H 1 4.9088 . . 1 . . . . A 111 DC H3' . 31249 1 97 . 1 . 1 11 11 DC H4' H 1 4.0163 . . 1 . . . . A 111 DC H4' . 31249 1 98 . 1 . 1 11 11 DC H5 H 1 5.6175 . . 1 . . . . A 111 DC H5 . 31249 1 99 . 1 . 1 11 11 DC H5' H 1 3.3507 . . . . . . . A 111 DC H5' . 31249 1 100 . 1 . 1 11 11 DC H6 H 1 7.3734 . . 1 . . . . A 111 DC H6 . 31249 1 101 . 1 . 1 11 11 DC H41 H 1 8.2566 . . . . . . . A 111 DC H41 . 31249 1 102 . 1 . 1 11 11 DC H42 H 1 6.7787 . . . . . . . A 111 DC H42 . 31249 1 103 . 1 . 1 12 12 DG H1 H 1 12.9270 . . 1 . . . . A 112 DG H1 . 31249 1 104 . 1 . 1 12 12 DG H1' H 1 5.9436 . . 1 . . . . A 112 DG H1' . 31249 1 105 . 1 . 1 12 12 DG H2' H 1 1.9055 . . . . . . . A 112 DG H2' . 31249 1 106 . 1 . 1 12 12 DG H2'' H 1 2.5990 . . . . . . . A 112 DG H2'' . 31249 1 107 . 1 . 1 12 12 DG H3' H 1 4.4345 . . 1 . . . . A 112 DG H3' . 31249 1 108 . 1 . 1 12 12 DG H4' H 1 4.2649 . . 1 . . . . A 112 DG H4' . 31249 1 109 . 1 . 1 12 12 DG H8 H 1 7.7559 . . 1 . . . . A 112 DG H8 . 31249 1 110 . 1 . 1 13 13 DC H1' H 1 5.6670 . . 1 . . . . A 113 DC H1' . 31249 1 111 . 1 . 1 13 13 DC H2' H 1 1.9265 . . . . . . . A 113 DC H2' . 31249 1 112 . 1 . 1 13 13 DC H2'' H 1 2.3080 . . . . . . . A 113 DC H2'' . 31249 1 113 . 1 . 1 13 13 DC H3' H 1 4.8528 . . 1 . . . . A 113 DC H3' . 31249 1 114 . 1 . 1 13 13 DC H4' H 1 4.1162 . . 1 . . . . A 113 DC H4' . 31249 1 115 . 1 . 1 13 13 DC H5 H 1 5.3582 . . 1 . . . . A 113 DC H5 . 31249 1 116 . 1 . 1 13 13 DC H6 H 1 7.1962 . . 1 . . . . A 113 DC H6 . 31249 1 117 . 1 . 1 13 13 DC H41 H 1 8.4008 . . . . . . . A 113 DC H41 . 31249 1 118 . 1 . 1 13 13 DC H42 H 1 6.6306 . . . . . . . A 113 DC H42 . 31249 1 119 . 1 . 1 14 14 DG H1' H 1 6.1522 . . 1 . . . . A 114 DG H1' . 31249 1 120 . 1 . 1 14 14 DG H2' H 1 2.3721 . . . . . . . A 114 DG H2' . 31249 1 121 . 1 . 1 14 14 DG H3' H 1 4.6583 . . 1 . . . . A 114 DG H3' . 31249 1 122 . 1 . 1 14 14 DG H4' H 1 4.1410 . . 1 . . . . A 114 DG H4' . 31249 1 123 . 1 . 1 14 14 DG H8 H 1 7.8356 . . 1 . . . . A 114 DG H8 . 31249 1 124 . 1 . 1 14 14 DG H21 H 1 2.6447 . . . . . . . A 114 DG H21 . 31249 1 125 . 3 . 2 1 1 A1CEC H11 H 1 9.5051 . . . . . . . A 301 A1CEC H11 . 31249 1 126 . 3 . 2 1 1 A1CEC H11' H 1 9.3768 . . . . . . . A 301 A1CEC H11' . 31249 1 127 . 3 . 2 1 1 A1CEC H12 H 1 6.7733 . . . . . . . A 301 A1CEC H12 . 31249 1 128 . 3 . 2 1 1 A1CEC H12' H 1 6.5133 . . . . . . . A 301 A1CEC H12' . 31249 1 129 . 3 . 2 1 1 A1CEC H13 H 1 10.0301 . . . . . . . A 301 A1CEC H13 . 31249 1 130 . 3 . 2 1 1 A1CEC H13' H 1 9.7575 . . . . . . . A 301 A1CEC H13' . 31249 1 131 . 3 . 2 1 1 A1CEC H15 H 1 10.4693 . . . . . . . A 301 A1CEC H15 . 31249 1 132 . 3 . 2 1 1 A1CEC H16 H 1 10.5035 . . . . . . . A 301 A1CEC H16 . 31249 1 133 . 3 . 2 1 1 A1CEC H19A H 1 4.2381 . . . . . . . A 301 A1CEC H19A . 31249 1 134 . 3 . 2 1 1 A1CEC H19D H 1 4.2281 . . . . . . . A 301 A1CEC H19D . 31249 1 135 . 3 . 2 1 1 A1CEC H20A H 1 1.3487 . . . . . . . A 301 A1CEC H20A . 31249 1 136 . 3 . 2 1 1 A1CEC H20D H 1 1.3508 . . . . . . . A 301 A1CEC H20D . 31249 1 137 . 3 . 2 1 1 A1CEC H21A H 1 2.3916 . . . . . . . A 301 A1CEC H21A . 31249 1 138 . 3 . 2 1 1 A1CEC H21B H 1 2.2222 . . . . . . . A 301 A1CEC H21B . 31249 1 139 . 3 . 2 1 1 A1CEC H21D H 1 2.4226 . . . . . . . A 301 A1CEC H21D . 31249 1 140 . 3 . 2 1 1 A1CEC H21E H 1 2.1361 . . . . . . . A 301 A1CEC H21E . 31249 1 141 . 3 . 2 1 1 A1CEC H22A H 1 1.9295 . . . . . . . A 301 A1CEC H22A . 31249 1 142 . 3 . 2 1 1 A1CEC H22B H 1 1.9645 . . . . . . . A 301 A1CEC H22B . 31249 1 143 . 3 . 2 1 1 A1CEC H22D H 1 1.9460 . . . . . . . A 301 A1CEC H22D . 31249 1 144 . 3 . 2 1 1 A1CEC H22E H 1 1.8845 . . . . . . . A 301 A1CEC H22E . 31249 1 145 . 3 . 2 1 1 A1CEC H27A H 1 3.5408 . . . . . . . A 301 A1CEC H27A . 31249 1 146 . 3 . 2 1 1 A1CEC H27D H 1 3.5223 . . . . . . . A 301 A1CEC H27D . 31249 1 147 . 3 . 2 1 1 A1CEC H27E H 1 3.5223 . . . . . . . A 301 A1CEC H27E . 31249 1 148 . 3 . 2 1 1 A1CEC H1 H 1 3.5223 . . . . . . . A 301 A1CEC H1 . 31249 1 149 . 3 . 2 1 1 A1CEC H30A H 1 3.1873 . . . . . . . A 301 A1CEC H30A . 31249 1 150 . 3 . 2 1 1 A1CEC H30B H 1 3.4086 . . . . . . . A 301 A1CEC H30B . 31249 1 151 . 3 . 2 1 1 A1CEC H30D H 1 3.3318 . . . . . . . A 301 A1CEC H30D . 31249 1 152 . 3 . 2 1 1 A1CEC H30E H 1 3.3142 . . . . . . . A 301 A1CEC H30E . 31249 1 153 . 3 . 2 1 1 A1CEC H32A H 1 5.3239 . . . . . . . A 301 A1CEC H32A . 31249 1 154 . 3 . 2 1 1 A1CEC H32B H 1 5.3161 . . . . . . . A 301 A1CEC H32B . 31249 1 155 . 3 . 2 1 1 A1CEC H34 H 1 8.1930 . . . . . . . A 301 A1CEC H34 . 31249 1 156 . 3 . 2 1 1 A1CEC H39 H 1 8.2988 . . . . . . . A 301 A1CEC H39 . 31249 1 157 . 3 . 2 1 1 A1CEC H42A H 1 2.8930 . . . . . . . A 301 A1CEC H42A . 31249 1 158 . 3 . 2 1 1 A1CEC H42B H 1 4.8562 . . . . . . . A 301 A1CEC H42B . 31249 1 159 . 3 . 2 1 1 A1CEC C19 C 13 27.6783 . . . . . . . A 301 A1CEC C19 . 31249 1 160 . 3 . 2 1 1 A1CEC C19' C 13 27.6989 . . . . . . . A 301 A1CEC C19' . 31249 1 161 . 3 . 2 1 1 A1CEC C20 C 13 22.6735 . . . . . . . A 301 A1CEC C20 . 31249 1 162 . 3 . 2 1 1 A1CEC C20' C 13 22.6510 . . . . . . . A 301 A1CEC C20' . 31249 1 163 . 3 . 2 1 1 A1CEC C21 C 13 35.5276 . . . . . . . A 301 A1CEC C21 . 31249 1 164 . 3 . 2 1 1 A1CEC C21' C 13 35.5127 . . . . . . . A 301 A1CEC C21' . 31249 1 165 . 3 . 2 1 1 A1CEC C22 C 13 29.6896 . . . . . . . A 301 A1CEC C22 . 31249 1 166 . 3 . 2 1 1 A1CEC C22' C 13 29.7442 . . . . . . . A 301 A1CEC C22' . 31249 1 167 . 3 . 2 1 1 A1CEC C30 C 13 42.1679 . . . . . . . A 301 A1CEC C30 . 31249 1 168 . 3 . 2 1 1 A1CEC C30' C 13 42.0168 . . . . . . . A 301 A1CEC C30' . 31249 1 169 . 3 . 2 1 1 A1CEC C32 C 13 34.6591 . . . . . . . A 301 A1CEC C32 . 31249 1 170 . 3 . 2 1 1 A1CEC C34 C 13 126.1428 . . . . . . . A 301 A1CEC C34 . 31249 1 171 . 3 . 2 1 1 A1CEC C39 C 13 128.9894 . . . . . . . A 301 A1CEC C39 . 31249 1 172 . 3 . 2 1 1 A1CEC C42 C 13 44.9621 . . . . . . . A 301 A1CEC C42 . 31249 1 173 . 3 . 2 1 1 A1CEC N1 N 15 104.7411 . . . . . . . A 301 A1CEC N1 . 31249 1 174 . 3 . 2 1 1 A1CEC N1' N 15 103.7926 . . . . . . . A 301 A1CEC N1' . 31249 1 175 . 3 . 2 1 1 A1CEC N2 N 15 118.7260 . . . . . . . A 301 A1CEC N2 . 31249 1 176 . 3 . 2 1 1 A1CEC N2' N 15 113.0451 . . . . . . . A 301 A1CEC N2' . 31249 1 177 . 3 . 2 1 1 A1CEC N3 N 15 106.5892 . . . . . . . A 301 A1CEC N3 . 31249 1 178 . 3 . 2 1 1 A1CEC N3' N 15 106.1613 . . . . . . . A 301 A1CEC N3' . 31249 1 179 . 3 . 2 1 1 A1CEC N37 N 15 82.0684 . . . . . . . A 301 A1CEC N37 . 31249 1 stop_ save_