data_19659 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19659 _Entry.Title ; Structure of Exocyclic R,R N6,N6-(2,3-Dihydroxy-1,4-butadiyl)-2'-Deoxyadenosine Adduct Induced by 1,2,3,4-Diepoxybutane in DNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-12-05 _Entry.Accession_date 2013-12-05 _Entry.Last_release_date 2014-05-27 _Entry.Original_release_date 2014-05-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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.Entry_ID 1 Ewa Kowal . A. . 19659 2 Uthpala Seneviratne . . . 19659 3 Susith Wickramaratne . . . 19659 4 Kathleen Doherty . E. . 19659 5 Xiangkun Cao . . . 19659 6 Natalia Tretyakova . . . 19659 7 Michael Stone . P. . 19659 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19659 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '11 mer' . 19659 'B-form DNA' . 19659 'DEB induced adduct' . 19659 'DHB-dA adduct' . 19659 DNA . 19659 'n-ras Codon 61 sequence' . 19659 'R,R N6,N6-(2,3-Dihydroxy-1,4-butadiyl)-2'-Deoxyadenosine Adduct' . 19659 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19659 homonucl_NOEs 1 19659 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 201 19659 'homonuclear NOE values' 207 19659 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 . . 2014-05-27 2013-12-05 original author . 19659 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19661 'SHB modified duplex' 19659 PDB 2mhx 'BMRB Entry Tracking System' 19659 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19659 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24741991 _Citation.Full_citation . _Citation.Title 'Structures of Exocyclic R,R- and S,S-N(6),N(6)-(2,3-Dihydroxybutan-1,4-diyl)-2'-Deoxyadenosine Adducts Induced by 1,2,3,4-Diepoxybutane' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Res. Toxicol.' _Citation.Journal_name_full . _Citation.Journal_volume 27 _Citation.Journal_issue 5 _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 805 _Citation.Page_last 817 _Citation.Year 2014 _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.Entry_ID _Citation_author.Citation_ID 1 Ewa Kowal . A. . 19659 1 2 Uthpala Seneviratne . . . 19659 1 3 Susith Wickramaratne . . . 19659 1 4 Kathleen Doherty . E. . 19659 1 5 Xiangkun Cao . . . 19659 1 6 Natalia Tretyakova . . . 19659 1 7 Michael Stone . P. . 19659 1 stop_ save_ save_primary_citation _Citation.Sf_category citations _Citation.Sf_framecode primary_citation _Citation.Entry_ID 19659 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structures of Exocyclic R,R- and S,S N6,N6-(2,3-Dihydroxy-1,4-butadiyl(-2'-Deoxyadenosine Adducts Induced by 1,2,3,4-Diepoxybutane' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Chem. Res. Toxicol.' _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.Entry_ID _Citation_author.Citation_ID 1 Ewa Kowal . A. . 19659 2 2 Uthpala Seneviratne . . . 19659 2 3 Susith Wickramaratne . . . 19659 2 4 Kathleen Doherty . E. . 19659 2 5 Xiangkun Cao . . . 19659 2 6 Natalia Tretyakova . . . 19659 2 7 Michael Stone . P. . 19659 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19659 _Assembly.ID 1 _Assembly.Name 'RHB Modified duplex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'modified strand' 1 $DNA_(5'-D(*CP*GP*GP*AP*CP*(RBD)P*AP*GP*AP*AP*G)-3') A . yes native no no . . . 19659 1 2 'complementary strand' 2 $DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') B . yes native no no . . . 19659 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*CP*GP*GP*AP*CP*(RBD)P*AP*GP*AP*AP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*CP*GP*GP*AP*CP*(RBD)P*AP*GP*AP*AP*G)-3') _Entity.Entry_ID 19659 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*CP*GP*GP*AP*CP*(RBD)P*AP*GP*AP*AP*G)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CGGACXAGAAG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _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 syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3103.081 _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 . 19659 1 2 . DG . 19659 1 3 . DG . 19659 1 4 . DA . 19659 1 5 . DC . 19659 1 6 . RBD . 19659 1 7 . DA . 19659 1 8 . DG . 19659 1 9 . DA . 19659 1 10 . DA . 19659 1 11 . DG . 19659 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 19659 1 . DG 2 2 19659 1 . DG 3 3 19659 1 . DA 4 4 19659 1 . DC 5 5 19659 1 . RBD 6 6 19659 1 . DA 7 7 19659 1 . DG 8 8 19659 1 . DA 9 9 19659 1 . DA 10 10 19659 1 . DG 11 11 19659 1 stop_ save_ save_DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') _Entity.Entry_ID 19659 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CTTCTTGTCCG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _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 syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3291.174 _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 12 DC . 19659 2 2 13 DT . 19659 2 3 14 DT . 19659 2 4 15 DC . 19659 2 5 16 DT . 19659 2 6 17 DT . 19659 2 7 18 DG . 19659 2 8 19 DT . 19659 2 9 20 DC . 19659 2 10 21 DC . 19659 2 11 22 DG . 19659 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 19659 2 . DT 2 2 19659 2 . DT 3 3 19659 2 . DC 4 4 19659 2 . DT 5 5 19659 2 . DT 6 6 19659 2 . DG 7 7 19659 2 . DT 8 8 19659 2 . DC 9 9 19659 2 . DC 10 10 19659 2 . DG 11 11 19659 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 19659 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_(5'-D(*CP*GP*GP*AP*CP*(RBD)P*AP*GP*AP*AP*G)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19659 1 2 2 $DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19659 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 19659 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_(5'-D(*CP*GP*GP*AP*CP*(RBD)P*AP*GP*AP*AP*G)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19659 1 2 2 $DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19659 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_RBD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RBD _Chem_comp.Entry_ID 19659 _Chem_comp.ID RBD _Chem_comp.Provenance PDB _Chem_comp.Name (R,R)-N6,N6-(2,3-dihydroxy-1,4-butadiyl)-2'-deoxyadenosine-5'-monophosphate _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code RBD _Chem_comp.PDB_code RBD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-01-08 _Chem_comp.Modified_date 2014-01-08 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code RBD _Chem_comp.Number_atoms_all 50 _Chem_comp.Number_atoms_nh 28 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C14H22N5O8P/c20-7-1-11(27-10(7)4-26-28(23,24)25)19-6-17-12-13(15-5-16-14(12)19)18-2-8(21)9(22)3-18/h5-11,20-25,28H,1-4H2/t7-,8+,9+,10+,11+/m0/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 DA _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 'C14 H22 N5 O8 P' _Chem_comp.Formula_weight 419.327 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2MHX _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 AFIPVZHEZSDVQA-VPJKUYQRSA-N InChIKey InChI 1.03 19659 RBD c1nc2c(c(n1)N3CC(C(C3)O)O)ncn2C4CC(C(O4)COP(O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 19659 RBD c1nc2c(c(n1)N3C[C@H]([C@@H](C3)O)O)ncn2[C@H]4C[C@@H]([C@H](O4)COP(O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19659 RBD InChI=1S/C14H22N5O8P/c20-7-1-11(27-10(7)4-26-28(23,24)25)19-6-17-12-13(15-5-16-14(12)19)18-2-8(21)9(22)3-18/h5-11,20-25,28H,1-4H2/t7-,8+,9+,10+,11+/m0/s1 InChI InChI 1.03 19659 RBD n3c1c(ncnc1N2CC(O)C(O)C2)n(c3)C4OC(C(O)C4)COP(O)(O)O SMILES ACDLabs 12.01 19659 RBD O[C@H]1C[C@@H](O[C@@H]1CO[PH](O)(O)O)n2cnc3c(ncnc23)N4C[C@@H](O)[C@H](O)C4 SMILES_CANONICAL CACTVS 3.385 19659 RBD O[CH]1C[CH](O[CH]1CO[PH](O)(O)O)n2cnc3c(ncnc23)N4C[CH](O)[CH](O)C4 SMILES CACTVS 3.385 19659 RBD 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 '(3R,4R)-1-{9-[(2R,4S,5R)-4-hydroxy-5-{[(trihydroxy-lambda~5~-phosphanyl)oxy]methyl}tetrahydrofuran-2-yl]-9H-purin-6-yl}pyrrolidine-3,4-diol (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 12.01 19659 RBD (3R,4R)-1-[9-[(2R,4S,5R)-4-oxidanyl-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]pyrrolidine-3,4-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19659 RBD 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 P P P P . P . . N 0 . . . 1 no no . . . . 5.883 . -6.485 . 20.015 . -6.057 1.692 -0.509 1 . 19659 RBD O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 6.417 . -7.762 . 20.553 . -4.878 2.915 -0.238 2 . 19659 RBD O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 6.686 . -5.751 . 19.006 . -6.639 1.898 1.097 3 . 19659 RBD O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 4.417 . -6.763 . 19.390 . -4.806 0.557 -0.831 4 . 19659 RBD C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 3.381 . -7.378 . 20.151 . -4.345 -0.144 0.325 5 . 19659 RBD C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 2.014 . -7.347 . 19.444 . -3.322 -1.202 -0.094 6 . 19659 RBD O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 1.626 . -5.992 . 19.220 . -2.108 -0.577 -0.564 7 . 19659 RBD C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 1.525 . -5.776 . 17.821 . -1.061 -1.555 -0.451 8 . 19659 RBD N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 2.061 . -4.440 . 17.472 . 0.203 -0.895 -0.115 9 . 19659 RBD C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 3.328 . -4.084 . 17.071 . 0.344 0.315 0.497 10 . 19659 RBD N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 3.443 . -2.842 . 16.689 . 1.606 0.595 0.642 11 . 19659 RBD C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 2.154 . -2.333 . 16.878 . 2.354 -0.414 0.134 12 . 19659 RBD C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 1.550 . -1.081 . 16.630 . 3.732 -0.659 0.013 13 . 19659 RBD N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 2.172 . -0.064 . 16.014 . 4.658 0.259 0.479 14 . 19659 RBD CA CA CA CA . C . . N 0 . . . 1 no no . . . . 2.833 . 1.035 . 16.721 . 6.045 -0.217 0.242 15 . 19659 RBD CB CB CB CB . C . . R 0 . . . 1 no no . . . . 3.802 . 1.575 . 15.663 . 6.909 1.062 0.292 16 . 19659 RBD OB OB OB OB . O . . N 0 . . . 1 no no . . . . 5.002 . 2.131 . 16.193 . 7.958 0.990 -0.676 17 . 19659 RBD CG CG CG CG . C . . R 0 . . . 1 no no . . . . 4.088 . 0.327 . 14.810 . 5.941 2.213 -0.052 18 . 19659 RBD OG OG OG OG . O . . N 0 . . . 1 no no . . . . 4.635 . 0.641 . 13.533 . 5.862 3.136 1.036 19 . 19659 RBD CD CD CD CD . C . . N 0 . . . 1 no no . . . . 2.693 . -0.253 . 14.657 . 4.574 1.533 -0.280 20 . 19659 RBD N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 0.257 . -0.893 . 16.954 . 4.127 -1.792 -0.559 21 . 19659 RBD C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -0.428 . -1.913 . 17.458 . 3.251 -2.673 -1.006 22 . 19659 RBD N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . -0.005 . -3.148 . 17.691 . 1.951 -2.486 -0.915 23 . 19659 RBD C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 1.313 . -3.291 . 17.384 . 1.462 -1.385 -0.353 24 . 19659 RBD C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 2.008 . -8.088 . 18.096 . -2.856 -2.027 1.133 25 . 19659 RBD C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . 2.238 . -6.939 . 17.122 . -1.463 -2.528 0.675 26 . 19659 RBD O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 0.750 . -8.715 . 17.886 . -3.741 -3.122 1.377 27 . 19659 RBD H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 5.805 . -8.121 . 21.185 . -4.514 3.297 -1.048 28 . 19659 RBD H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 7.552 . -5.578 . 19.355 . -7.378 1.316 1.324 29 . 19659 RBD H5'2 H5'2 H5'2 H5'2 . H . . N 0 . . . 0 no no . . . . 3.657 . -8.427 . 20.335 . -3.879 0.559 1.015 30 . 19659 RBD H5'1 H5'1 H5'1 H5'1 . H . . N 0 . . . 0 no no . . . . 3.291 . -6.849 . 21.111 . -5.189 -0.629 0.816 31 . 19659 RBD H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 1.280 . -7.834 . 20.103 . -3.739 -1.855 -0.860 32 . 19659 RBD H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 0.465 . -5.810 . 17.527 . -0.958 -2.098 -1.390 33 . 19659 RBD H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 4.158 . -4.775 . 17.072 . -0.472 0.947 0.814 34 . 19659 RBD HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 no no . . . . 3.374 . 0.670 . 17.606 . 6.348 -0.911 1.026 35 . 19659 RBD HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 no no . . . . 2.108 . 1.804 . 17.026 . 6.122 -0.692 -0.736 36 . 19659 RBD HB HB HB HB . H . . N 0 . . . 1 no no . . . . 3.276 . 2.316 . 15.043 . 7.324 1.199 1.290 37 . 19659 RBD HOB HOB HOB HOB . H . . N 0 . . . 1 no no . . . . 4.793 . 2.898 . 16.713 . 8.572 0.256 -0.536 38 . 19659 RBD HG HG HG HG . H . . N 0 . . . 1 no no . . . . 4.731 . -0.370 . 15.367 . 6.266 2.723 -0.958 39 . 19659 RBD HOG HOG HOG HOG . H . . N 0 . . . 1 no no . . . . 5.507 . 1.003 . 13.642 . 5.268 3.882 0.877 40 . 19659 RBD HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 2.102 . 0.303 . 13.914 . 4.421 1.334 -1.341 41 . 19659 RBD HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 2.724 . -1.317 . 14.379 . 3.769 2.156 0.111 42 . 19659 RBD H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -1.459 . -1.711 . 17.710 . 3.614 -3.581 -1.464 43 . 19659 RBD H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 2.841 . -8.805 . 18.050 . -2.769 -1.395 2.017 44 . 19659 RBD H2'1 H2'1 H2'1 H2'1 . H . . N 0 . . . 0 no no . . . . 1.788 . -7.151 . 16.141 . -1.534 -3.546 0.292 45 . 19659 RBD H2'2 H2'2 H2'2 H2'2 . H . . N 0 . . . 0 no no . . . . 3.311 . -6.731 . 16.996 . -0.748 -2.477 1.496 46 . 19659 RBD H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 0.641 . -9.424 . 18.509 . -3.492 -3.668 2.135 47 . 19659 RBD O3P O3P O3P O3P . O . . N 0 . . . 1 no yes . . . . . . . . . . -7.236 0.470 -0.780 48 . 19659 RBD H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . . . . . . . -6.629 2.487 -1.605 49 . 19659 RBD H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . . . . . . . -8.149 0.773 -0.676 50 . 19659 RBD 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 OG CG no N 1 . 19659 RBD 2 . SING CD CG no N 2 . 19659 RBD 3 . SING CD N6 no N 3 . 19659 RBD 4 . SING CG CB no N 4 . 19659 RBD 5 . SING CB OB no N 5 . 19659 RBD 6 . SING CB CA no N 6 . 19659 RBD 7 . SING N6 C6 no N 7 . 19659 RBD 8 . SING N6 CA no N 8 . 19659 RBD 9 . DOUB C6 C5 yes N 9 . 19659 RBD 10 . SING C6 N1 yes N 10 . 19659 RBD 11 . SING N7 C5 yes N 11 . 19659 RBD 12 . DOUB N7 C8 yes N 12 . 19659 RBD 13 . SING C5 C4 yes N 13 . 19659 RBD 14 . DOUB N1 C2 yes N 14 . 19659 RBD 15 . SING C8 N9 yes N 15 . 19659 RBD 16 . SING C2' C1' no N 16 . 19659 RBD 17 . SING C2' C3' no N 17 . 19659 RBD 18 . SING C4 N9 yes N 18 . 19659 RBD 19 . DOUB C4 N3 yes N 19 . 19659 RBD 20 . SING C2 N3 yes N 20 . 19659 RBD 21 . SING N9 C1' no N 21 . 19659 RBD 22 . SING C1' O4' no N 22 . 19659 RBD 23 . SING O3' C3' no N 23 . 19659 RBD 24 . SING C3' C4' no N 24 . 19659 RBD 25 . SING O2P P no N 25 . 19659 RBD 26 . SING O4' C4' no N 26 . 19659 RBD 27 . SING O5' P no N 27 . 19659 RBD 28 . SING O5' C5' no N 28 . 19659 RBD 29 . SING C4' C5' no N 29 . 19659 RBD 30 . SING P O1P no N 30 . 19659 RBD 31 . SING O1P H1 no N 31 . 19659 RBD 32 . SING O2P H3 no N 32 . 19659 RBD 33 . SING C5' H5'2 no N 33 . 19659 RBD 34 . SING C5' H5'1 no N 34 . 19659 RBD 35 . SING C4' H4' no N 35 . 19659 RBD 36 . SING C1' H1' no N 36 . 19659 RBD 37 . SING C8 H8 no N 37 . 19659 RBD 38 . SING CA HA2 no N 38 . 19659 RBD 39 . SING CA HA1 no N 39 . 19659 RBD 40 . SING CB HB no N 40 . 19659 RBD 41 . SING OB HOB no N 41 . 19659 RBD 42 . SING CG HG no N 42 . 19659 RBD 43 . SING OG HOG no N 43 . 19659 RBD 44 . SING CD HD1 no N 44 . 19659 RBD 45 . SING CD HD2 no N 45 . 19659 RBD 46 . SING C2 H2 no N 46 . 19659 RBD 47 . SING C3' H3' no N 47 . 19659 RBD 48 . SING C2' H2'1 no N 48 . 19659 RBD 49 . SING C2' H2'2 no N 49 . 19659 RBD 50 . SING O3' H4 no N 50 . 19659 RBD 51 . SING P O3P no N 51 . 19659 RBD 52 . SING P H5 no N 52 . 19659 RBD 53 . SING O3P H6 no N 53 . 19659 RBD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19659 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 (5'-D(*CP*GP*GP*AP*CP*(RBD)P*AP*GP*AP*AP*G)-3')' 'natural abundance' . . 1 $DNA_(5'-D(*CP*GP*GP*AP*CP*(RBD)P*AP*GP*AP*AP*G)-3') . . 0.7 . . mM . . . . 19659 1 2 'DNA (5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3')' 'natural abundance' . . 2 $DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') . . 0.7 . . mM . . . . 19659 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19659 1 4 EDTA 'natural abundance' . . . . . . 50 . . uM . . . . 19659 1 5 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19659 1 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19659 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19659 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 (5'-D(*CP*GP*GP*AP*CP*(RBD)P*AP*GP*AP*AP*G)-3')' 'natural abundance' . . 1 $DNA_(5'-D(*CP*GP*GP*AP*CP*(RBD)P*AP*GP*AP*AP*G)-3') . . 0.7 . . mM . . . . 19659 2 2 'DNA (5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3')' 'natural abundance' . . 2 $DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') . . 0.7 . . mM . . . . 19659 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19659 2 4 EDTA 'natural abundance' . . . . . . 50 . . uM . . . . 19659 2 5 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19659 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19659 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19659 2 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 19659 _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 19659 1 pH 7 . pH 19659 1 pressure 1 . atm 19659 1 temperature 288 . K 19659 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19659 _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 19659 2 pH 7 . pH 19659 2 pressure 1 . atm 19659 2 temperature 278 . K 19659 2 stop_ save_ ############################ # Computer software used # ############################ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 19659 _Software.ID 1 _Software.Name CORMA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brandan A. Borgias, Paul D. Thomas, He Liu, Anil Kumar' . . 19659 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19659 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19659 _Software.ID 2 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 19659 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19659 2 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 19659 _Software.ID 3 _Software.Name MARDIGRAS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brandan A. Borgias, Paul D. Thomas, He Liu, Anil Kumar, Marco Tonelli' . . 19659 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'conversion of intensities to distance restraints' 19659 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19659 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19659 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19659 4 'chemical shift calculation' 19659 4 'peak picking' 19659 4 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19659 _Software.ID 5 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19659 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19659 5 processing 19659 5 stop_ save_ save_CURVES _Software.Sf_category software _Software.Sf_framecode CURVES _Software.Entry_ID 19659 _Software.ID 6 _Software.Name CURVES _Software.Version 'plus web server' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Christophe Blanchet, Marco Pasi, Krystyna Zakrzewska, Richard Lavery' . . 19659 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19659 6 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 19659 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryo-probe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19659 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details cryo-probe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 19659 _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 Bruker Avance . 800 cryo-probe . . 19659 1 2 spectrometer_2 Bruker Avance . 500 cryo-probe . . 19659 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 19659 _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 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19659 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19659 1 3 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19659 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19659 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19659 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Chemical Shifts were referenced to water peak position' 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.868 internal direct 1 . . . . . . . . . 19659 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19659 _Assigned_chem_shift_list.ID 1 _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 $chemical_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' . . . 19659 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $SPARKY . . 19659 1 5 $TOPSPIN . . 19659 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 H1' H 1 5.758 . . . . . . . 1 DC H1' . 19659 1 2 . 1 1 1 1 DC H2' H 1 1.865 . . . . . . . 1 DC H2' . 19659 1 3 . 1 1 1 1 DC H2'' H 1 2.364 . . . . . . . 1 DC H2'' . 19659 1 4 . 1 1 1 1 DC H3' H 1 4.707 . . . . . . . 1 DC H3' . 19659 1 5 . 1 1 1 1 DC H4' H 1 4.080 . . . . . . . 1 DC H4' . 19659 1 6 . 1 1 1 1 DC H5 H 1 5.929 . . . . . . . 1 DC H5 . 19659 1 7 . 1 1 1 1 DC H5' H 1 3.715 . . . . . . . 1 DC H5' . 19659 1 8 . 1 1 1 1 DC H5'' H 1 4.303 . . . . . . . 1 DC H5'' . 19659 1 9 . 1 1 1 1 DC H6 H 1 7.615 . . . . . . . 1 DC H6 . 19659 1 10 . 1 1 2 2 DG H1' H 1 5.456 . . . . . . . 2 DG H1' . 19659 1 11 . 1 1 2 2 DG H2' H 1 2.475 . . . . . . . 2 DG H2' . 19659 1 12 . 1 1 2 2 DG H2'' H 1 2.722 . . . . . . . 2 DG H2'' . 19659 1 13 . 1 1 2 2 DG H3' H 1 4.995 . . . . . . . 2 DG H3' . 19659 1 14 . 1 1 2 2 DG H4' H 1 4.309 . . . . . . . 2 DG H4' . 19659 1 15 . 1 1 2 2 DG H5' H 1 3.971 . . . . . . . 2 DG H5' . 19659 1 16 . 1 1 2 2 DG H5'' H 1 4.086 . . . . . . . 2 DG H5'' . 19659 1 17 . 1 1 2 2 DG H8 H 1 7.927 . . . . . . . 2 DG H8 . 19659 1 18 . 1 1 3 3 DG H1' H 1 5.677 . . . . . . . 3 DG H1' . 19659 1 19 . 1 1 3 3 DG H2' H 1 2.685 . . . . . . . 3 DG H2' . 19659 1 20 . 1 1 3 3 DG H2'' H 1 2.791 . . . . . . . 3 DG H2'' . 19659 1 21 . 1 1 3 3 DG H3' H 1 5.061 . . . . . . . 3 DG H3' . 19659 1 22 . 1 1 3 3 DG H4' H 1 4.425 . . . . . . . 3 DG H4' . 19659 1 23 . 1 1 3 3 DG H5' H 1 4.139 . . . . . . . 3 DG H5' . 19659 1 24 . 1 1 3 3 DG H5'' H 1 4.207 . . . . . . . 3 DG H5'' . 19659 1 25 . 1 1 3 3 DG H8 H 1 7.824 . . . . . . . 3 DG H8 . 19659 1 26 . 1 1 4 4 DA H1' H 1 6.174 . . . . . . . 4 DA H1' . 19659 1 27 . 1 1 4 4 DA H2 H 1 7.846 . . . . . . . 4 DA H2 . 19659 1 28 . 1 1 4 4 DA H2' H 1 2.622 . . . . . . . 4 DA H2' . 19659 1 29 . 1 1 4 4 DA H2'' H 1 2.880 . . . . . . . 4 DA H2'' . 19659 1 30 . 1 1 4 4 DA H3' H 1 5.044 . . . . . . . 4 DA H3' . 19659 1 31 . 1 1 4 4 DA H4' H 1 4.473 . . . . . . . 4 DA H4' . 19659 1 32 . 1 1 4 4 DA H5' H 1 4.243 . . . . . . . 4 DA H5' . 19659 1 33 . 1 1 4 4 DA H5'' H 1 4.152 . . . . . . . 4 DA H5'' . 19659 1 34 . 1 1 4 4 DA H8 H 1 8.140 . . . . . . . 4 DA H8 . 19659 1 35 . 1 1 5 5 DC H1' H 1 5.663 . . . . . . . 5 DC H1' . 19659 1 36 . 1 1 5 5 DC H2' H 1 1.852 . . . . . . . 5 DC H2' . 19659 1 37 . 1 1 5 5 DC H2'' H 1 2.388 . . . . . . . 5 DC H2'' . 19659 1 38 . 1 1 5 5 DC H3' H 1 4.784 . . . . . . . 5 DC H3' . 19659 1 39 . 1 1 5 5 DC H4' H 1 4.258 . . . . . . . 5 DC H4' . 19659 1 40 . 1 1 5 5 DC H5 H 1 5.102 . . . . . . . 5 DC H5 . 19659 1 41 . 1 1 5 5 DC H5' H 1 4.148 . . . . . . . 5 DC H5' . 19659 1 42 . 1 1 5 5 DC H5'' H 1 4.181 . . . . . . . 5 DC H5'' . 19659 1 43 . 1 1 5 5 DC H6 H 1 7.140 . . . . . . . 5 DC H6 . 19659 1 44 . 1 1 6 6 RBD H1' H 1 5.814 . . . . . . . 6 RBD H1' . 19659 1 45 . 1 1 6 6 RBD H2 H 1 7.272 . . . . . . . 6 RBD H2 . 19659 1 46 . 1 1 6 6 RBD H2' H 1 2.368 . . . . . . . 6 RBD H2' . 19659 1 47 . 1 1 6 6 RBD H2'' H 1 2.623 . . . . . . . 6 RBD H2'' . 19659 1 48 . 1 1 6 6 RBD H3' H 1 4.981 . . . . . . . 6 RBD H3' . 19659 1 49 . 1 1 6 6 RBD H5' H 1 4.133 . . . . . . . 6 RBD H5' . 19659 1 50 . 1 1 6 6 RBD H5'' H 1 4.198 . . . . . . . 6 RBD H5'' . 19659 1 51 . 1 1 6 6 RBD H8 H 1 8.040 . . . . . . . 6 RBD H8 . 19659 1 52 . 1 1 6 6 RBD HA1 H 1 3.949 . . . . . . . 6 RBD HA1 . 19659 1 53 . 1 1 6 6 RBD HA2 H 1 3.880 . . . . . . . 6 RBD HA2 . 19659 1 54 . 1 1 6 6 RBD HB H 1 4.319 . . . . . . . 6 RBD HB . 19659 1 55 . 1 1 6 6 RBD HD1 H 1 3.723 . . . . . . . 6 RBD HD1 . 19659 1 56 . 1 1 6 6 RBD HD2 H 1 3.637 . . . . . . . 6 RBD HD2 . 19659 1 57 . 1 1 6 6 RBD HG H 1 4.292 . . . . . . . 6 RBD HG . 19659 1 58 . 1 1 7 7 DA H1' H 1 5.793 . . . . . . . 7 DA H1' . 19659 1 59 . 1 1 7 7 DA H2 H 1 7.526 . . . . . . . 7 DA H2 . 19659 1 60 . 1 1 7 7 DA H2' H 1 2.551 . . . . . . . 7 DA H2' . 19659 1 61 . 1 1 7 7 DA H2'' H 1 2.676 . . . . . . . 7 DA H2'' . 19659 1 62 . 1 1 7 7 DA H3' H 1 4.981 . . . . . . . 7 DA H3' . 19659 1 63 . 1 1 7 7 DA H4' H 1 4.373 . . . . . . . 7 DA H4' . 19659 1 64 . 1 1 7 7 DA H5' H 1 4.140 . . . . . . . 7 DA H5' . 19659 1 65 . 1 1 7 7 DA H5'' H 1 4.207 . . . . . . . 7 DA H5'' . 19659 1 66 . 1 1 7 7 DA H8 H 1 7.975 . . . . . . . 7 DA H8 . 19659 1 67 . 1 1 8 8 DG H1' H 1 5.457 . . . . . . . 8 DG H1' . 19659 1 68 . 1 1 8 8 DG H2' H 1 2.544 . . . . . . . 8 DG H2' . 19659 1 69 . 1 1 8 8 DG H2'' H 1 2.683 . . . . . . . 8 DG H2'' . 19659 1 70 . 1 1 8 8 DG H3' H 1 4.992 . . . . . . . 8 DG H3' . 19659 1 71 . 1 1 8 8 DG H4' H 1 4.364 . . . . . . . 8 DG H4' . 19659 1 72 . 1 1 8 8 DG H5' H 1 4.163 . . . . . . . 8 DG H5' . 19659 1 73 . 1 1 8 8 DG H5'' H 1 4.207 . . . . . . . 8 DG H5'' . 19659 1 74 . 1 1 8 8 DG H8 H 1 7.695 . . . . . . . 8 DG H8 . 19659 1 75 . 1 1 9 9 DA H1' H 1 5.960 . . . . . . . 9 DA H1' . 19659 1 76 . 1 1 9 9 DA H2 H 1 7.383 . . . . . . . 9 DA H2 . 19659 1 77 . 1 1 9 9 DA H2' H 1 2.648 . . . . . . . 9 DA H2' . 19659 1 78 . 1 1 9 9 DA H2'' H 1 2.891 . . . . . . . 9 DA H2'' . 19659 1 79 . 1 1 9 9 DA H3' H 1 5.065 . . . . . . . 9 DA H3' . 19659 1 80 . 1 1 9 9 DA H4' H 1 4.447 . . . . . . . 9 DA H4' . 19659 1 81 . 1 1 9 9 DA H5' H 1 4.191 . . . . . . . 9 DA H5' . 19659 1 82 . 1 1 9 9 DA H5'' H 1 4.226 . . . . . . . 9 DA H5'' . 19659 1 83 . 1 1 9 9 DA H8 H 1 8.109 . . . . . . . 9 DA H8 . 19659 1 84 . 1 1 10 10 DA H1' H 1 6.050 . . . . . . . 10 DA H1' . 19659 1 85 . 1 1 10 10 DA H2 H 1 7.383 . . . . . . . 10 DA H2 . 19659 1 86 . 1 1 10 10 DA H2' H 1 2.599 . . . . . . . 10 DA H2' . 19659 1 87 . 1 1 10 10 DA H2'' H 1 2.871 . . . . . . . 10 DA H2'' . 19659 1 88 . 1 1 10 10 DA H3' H 1 5.047 . . . . . . . 10 DA H3' . 19659 1 89 . 1 1 10 10 DA H4' H 1 4.458 . . . . . . . 10 DA H4' . 19659 1 90 . 1 1 10 10 DA H5' H 1 4.245 . . . . . . . 10 DA H5' . 19659 1 91 . 1 1 10 10 DA H5'' H 1 4.152 . . . . . . . 10 DA H5'' . 19659 1 92 . 1 1 10 10 DA H8 H 1 8.061 . . . . . . . 10 DA H8 . 19659 1 93 . 1 1 11 11 DG H1' H 1 6.024 . . . . . . . 11 DG H1' . 19659 1 94 . 1 1 11 11 DG H2' H 1 2.277 . . . . . . . 11 DG H2' . 19659 1 95 . 1 1 11 11 DG H2'' H 1 2.382 . . . . . . . 11 DG H2'' . 19659 1 96 . 1 1 11 11 DG H3' H 1 4.628 . . . . . . . 11 DG H3' . 19659 1 97 . 1 1 11 11 DG H5' H 1 4.304 . . . . . . . 11 DG H5' . 19659 1 98 . 1 1 11 11 DG H5'' H 1 4.178 . . . . . . . 11 DG H5'' . 19659 1 99 . 1 1 11 11 DG H8 H 1 7.616 . . . . . . . 11 DG H8 . 19659 1 100 . 2 2 1 1 DC H1' H 1 5.930 . . . . . . B 12 DC H1' . 19659 1 101 . 2 2 1 1 DC H2' H 1 2.651 . . . . . . B 12 DC H2' . 19659 1 102 . 2 2 1 1 DC H2'' H 1 2.348 . . . . . . B 12 DC H2'' . 19659 1 103 . 2 2 1 1 DC H3' H 1 4.698 . . . . . . B 12 DC H3' . 19659 1 104 . 2 2 1 1 DC H4' H 1 4.147 . . . . . . B 12 DC H4' . 19659 1 105 . 2 2 1 1 DC H5 H 1 5.993 . . . . . . B 12 DC H5 . 19659 1 106 . 2 2 1 1 DC H5' H 1 3.835 . . . . . . B 12 DC H5' . 19659 1 107 . 2 2 1 1 DC H5'' H 1 3.900 . . . . . . B 12 DC H5'' . 19659 1 108 . 2 2 1 1 DC H6 H 1 7.946 . . . . . . B 12 DC H6 . 19659 1 109 . 2 2 2 2 DT H1' H 1 6.235 . . . . . . B 13 DT H1' . 19659 1 110 . 2 2 2 2 DT H2' H 1 2.692 . . . . . . B 13 DT H2' . 19659 1 111 . 2 2 2 2 DT H2'' H 1 2.314 . . . . . . B 13 DT H2'' . 19659 1 112 . 2 2 2 2 DT H3' H 1 4.950 . . . . . . B 13 DT H3' . 19659 1 113 . 2 2 2 2 DT H4' H 1 4.313 . . . . . . B 13 DT H4' . 19659 1 114 . 2 2 2 2 DT H5' H 1 4.142 . . . . . . B 13 DT H5' . 19659 1 115 . 2 2 2 2 DT H5'' H 1 4.215 . . . . . . B 13 DT H5'' . 19659 1 116 . 2 2 2 2 DT H6 H 1 7.703 . . . . . . B 13 DT H6 . 19659 1 117 . 2 2 2 2 DT H71 H 1 1.713 . . . . . . B 13 DT H7 . 19659 1 118 . 2 2 2 2 DT H72 H 1 1.713 . . . . . . B 13 DT H7 . 19659 1 119 . 2 2 2 2 DT H73 H 1 1.713 . . . . . . B 13 DT H7 . 19659 1 120 . 2 2 3 3 DT H1' H 1 6.174 . . . . . . B 14 DT H1' . 19659 1 121 . 2 2 3 3 DT H2' H 1 2.652 . . . . . . B 14 DT H2' . 19659 1 122 . 2 2 3 3 DT H2'' H 1 2.326 . . . . . . B 14 DT H2'' . 19659 1 123 . 2 2 3 3 DT H3' H 1 4.965 . . . . . . B 14 DT H3' . 19659 1 124 . 2 2 3 3 DT H4' H 1 4.295 . . . . . . B 14 DT H4' . 19659 1 125 . 2 2 3 3 DT H5' H 1 4.206 . . . . . . B 14 DT H5' . 19659 1 126 . 2 2 3 3 DT H6 H 1 7.542 . . . . . . B 14 DT H6 . 19659 1 127 . 2 2 3 3 DT H71 H 1 1.693 . . . . . . B 14 DT H7 . 19659 1 128 . 2 2 3 3 DT H72 H 1 1.693 . . . . . . B 14 DT H7 . 19659 1 129 . 2 2 3 3 DT H73 H 1 1.693 . . . . . . B 14 DT H7 . 19659 1 130 . 2 2 4 4 DC H1' H 1 6.062 . . . . . . B 15 DC H1' . 19659 1 131 . 2 2 4 4 DC H2' H 1 2.581 . . . . . . B 15 DC H2' . 19659 1 132 . 2 2 4 4 DC H2'' H 1 2.173 . . . . . . B 15 DC H2'' . 19659 1 133 . 2 2 4 4 DC H3' H 1 4.842 . . . . . . B 15 DC H3' . 19659 1 134 . 2 2 4 4 DC H5 H 1 5.649 . . . . . . B 15 DC H5 . 19659 1 135 . 2 2 4 4 DC H5' H 1 4.297 . . . . . . B 15 DC H5' . 19659 1 136 . 2 2 4 4 DC H5'' H 1 4.198 . . . . . . B 15 DC H5'' . 19659 1 137 . 2 2 4 4 DC H6 H 1 7.633 . . . . . . B 15 DC H6 . 19659 1 138 . 2 2 5 5 DT H1' H 1 6.108 . . . . . . B 16 DT H1' . 19659 1 139 . 2 2 5 5 DT H2' H 1 2.599 . . . . . . B 16 DT H2' . 19659 1 140 . 2 2 5 5 DT H2'' H 1 2.240 . . . . . . B 16 DT H2'' . 19659 1 141 . 2 2 5 5 DT H3' H 1 4.906 . . . . . . B 16 DT H3' . 19659 1 142 . 2 2 5 5 DT H4' H 1 4.261 . . . . . . B 16 DT H4' . 19659 1 143 . 2 2 5 5 DT H5' H 1 4.114 . . . . . . B 16 DT H5' . 19659 1 144 . 2 2 5 5 DT H5'' H 1 4.194 . . . . . . B 16 DT H5'' . 19659 1 145 . 2 2 5 5 DT H6 H 1 7.508 . . . . . . B 16 DT H6 . 19659 1 146 . 2 2 5 5 DT H71 H 1 1.683 . . . . . . B 16 DT H7 . 19659 1 147 . 2 2 5 5 DT H72 H 1 1.683 . . . . . . B 16 DT H7 . 19659 1 148 . 2 2 5 5 DT H73 H 1 1.683 . . . . . . B 16 DT H7 . 19659 1 149 . 2 2 6 6 DT H1' H 1 5.857 . . . . . . B 17 DT H1' . 19659 1 150 . 2 2 6 6 DT H2' H 1 2.377 . . . . . . B 17 DT H2' . 19659 1 151 . 2 2 6 6 DT H2'' H 1 2.079 . . . . . . B 17 DT H2'' . 19659 1 152 . 2 2 6 6 DT H3' H 1 4.914 . . . . . . B 17 DT H3' . 19659 1 153 . 2 2 6 6 DT H4' H 1 4.106 . . . . . . B 17 DT H4' . 19659 1 154 . 2 2 6 6 DT H5' H 1 4.254 . . . . . . B 17 DT H5' . 19659 1 155 . 2 2 6 6 DT H5'' H 1 4.074 . . . . . . B 17 DT H5'' . 19659 1 156 . 2 2 6 6 DT H6 H 1 7.365 . . . . . . B 17 DT H6 . 19659 1 157 . 2 2 6 6 DT H71 H 1 1.780 . . . . . . B 17 DT H7 . 19659 1 158 . 2 2 6 6 DT H72 H 1 1.780 . . . . . . B 17 DT H7 . 19659 1 159 . 2 2 6 6 DT H73 H 1 1.780 . . . . . . B 17 DT H7 . 19659 1 160 . 2 2 7 7 DG H1' H 1 6.030 . . . . . . B 18 DG H1' . 19659 1 161 . 2 2 7 7 DG H2' H 1 2.821 . . . . . . B 18 DG H2' . 19659 1 162 . 2 2 7 7 DG H2'' H 1 2.688 . . . . . . B 18 DG H2'' . 19659 1 163 . 2 2 7 7 DG H3' H 1 4.949 . . . . . . B 18 DG H3' . 19659 1 164 . 2 2 7 7 DG H4' H 1 4.417 . . . . . . B 18 DG H4' . 19659 1 165 . 2 2 7 7 DG H5' H 1 4.132 . . . . . . B 18 DG H5' . 19659 1 166 . 2 2 7 7 DG H5'' H 1 4.237 . . . . . . B 18 DG H5'' . 19659 1 167 . 2 2 7 7 DG H8 H 1 7.948 . . . . . . B 18 DG H8 . 19659 1 168 . 2 2 8 8 DT H1' H 1 6.117 . . . . . . B 19 DT H1' . 19659 1 169 . 2 2 8 8 DT H2' H 1 2.575 . . . . . . B 19 DT H2' . 19659 1 170 . 2 2 8 8 DT H2'' H 1 2.216 . . . . . . B 19 DT H2'' . 19659 1 171 . 2 2 8 8 DT H3' H 1 4.916 . . . . . . B 19 DT H3' . 19659 1 172 . 2 2 8 8 DT H5' H 1 4.291 . . . . . . B 19 DT H5' . 19659 1 173 . 2 2 8 8 DT H5'' H 1 4.190 . . . . . . B 19 DT H5'' . 19659 1 174 . 2 2 8 8 DT H6 H 1 7.347 . . . . . . B 19 DT H6 . 19659 1 175 . 2 2 8 8 DT H71 H 1 1.344 . . . . . . B 19 DT H7 . 19659 1 176 . 2 2 8 8 DT H72 H 1 1.344 . . . . . . B 19 DT H7 . 19659 1 177 . 2 2 8 8 DT H73 H 1 1.344 . . . . . . B 19 DT H7 . 19659 1 178 . 2 2 9 9 DC H1' H 1 5.982 . . . . . . B 20 DC H1' . 19659 1 179 . 2 2 9 9 DC H2' H 1 2.451 . . . . . . B 20 DC H2' . 19659 1 180 . 2 2 9 9 DC H2'' H 1 2.158 . . . . . . B 20 DC H2'' . 19659 1 181 . 2 2 9 9 DC H3' H 1 4.857 . . . . . . B 20 DC H3' . 19659 1 182 . 2 2 9 9 DC H4' H 1 4.290 . . . . . . B 20 DC H4' . 19659 1 183 . 2 2 9 9 DC H5 H 1 5.671 . . . . . . B 20 DC H5 . 19659 1 184 . 2 2 9 9 DC H5' H 1 4.183 . . . . . . B 20 DC H5' . 19659 1 185 . 2 2 9 9 DC H5'' H 1 4.126 . . . . . . B 20 DC H5'' . 19659 1 186 . 2 2 9 9 DC H6 H 1 7.589 . . . . . . B 20 DC H6 . 19659 1 187 . 2 2 10 10 DC H1' H 1 5.650 . . . . . . B 21 DC H1' . 19659 1 188 . 2 2 10 10 DC H2' H 1 2.392 . . . . . . B 21 DC H2' . 19659 1 189 . 2 2 10 10 DC H2'' H 1 2.094 . . . . . . B 21 DC H2'' . 19659 1 190 . 2 2 10 10 DC H3' H 1 4.853 . . . . . . B 21 DC H3' . 19659 1 191 . 2 2 10 10 DC H5 H 1 5.740 . . . . . . B 21 DC H5 . 19659 1 192 . 2 2 10 10 DC H5' H 1 4.210 . . . . . . B 21 DC H5' . 19659 1 193 . 2 2 10 10 DC H5'' H 1 4.131 . . . . . . B 21 DC H5'' . 19659 1 194 . 2 2 10 10 DC H6 H 1 7.527 . . . . . . B 21 DC H6 . 19659 1 195 . 2 2 11 11 DG H1' H 1 6.216 . . . . . . B 22 DG H1' . 19659 1 196 . 2 2 11 11 DG H2' H 1 2.679 . . . . . . B 22 DG H2' . 19659 1 197 . 2 2 11 11 DG H2'' H 1 2.407 . . . . . . B 22 DG H2'' . 19659 1 198 . 2 2 11 11 DG H3' H 1 4.723 . . . . . . B 22 DG H3' . 19659 1 199 . 2 2 11 11 DG H4' H 1 4.218 . . . . . . B 22 DG H4' . 19659 1 200 . 2 2 11 11 DG H5' H 1 4.101 . . . . . . B 22 DG H5' . 19659 1 201 . 2 2 11 11 DG H8 H 1 8.005 . . . . . . B 22 DG H8 . 19659 1 stop_ save_ ############################ # Homonuclear NOE values # ############################ save_NOE_cross_peaks_intensities _Homonucl_NOE_list.Sf_category homonucl_NOEs _Homonucl_NOE_list.Sf_framecode NOE_cross_peaks_intensities _Homonucl_NOE_list.Entry_ID 19659 _Homonucl_NOE_list.ID 1 _Homonucl_NOE_list.Sample_condition_list_ID 1 _Homonucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Homonucl_NOE_list.Homonuclear_NOE_val_type 'peak volume' _Homonucl_NOE_list.NOE_ref_val 5 _Homonucl_NOE_list.NOE_ref_description 'H5-H6 Cytosine cross peaks and Thy H7-H6 cross peaks were used for reference' _Homonucl_NOE_list.Details . _Homonucl_NOE_list.Text_data_format . _Homonucl_NOE_list.Text_data . loop_ _Homonucl_NOE_experiment.Experiment_ID _Homonucl_NOE_experiment.Experiment_name _Homonucl_NOE_experiment.Sample_ID _Homonucl_NOE_experiment.Sample_label _Homonucl_NOE_experiment.Sample_state _Homonucl_NOE_experiment.Entry_ID _Homonucl_NOE_experiment.Homonucl_NOE_list_ID 1 '2D 1H-1H NOESY' . . . 19659 1 stop_ loop_ _Homonucl_NOE_software.Software_ID _Homonucl_NOE_software.Software_label _Homonucl_NOE_software.Method_ID _Homonucl_NOE_software.Method_label _Homonucl_NOE_software.Entry_ID _Homonucl_NOE_software.Homonucl_NOE_list_ID 4 $SPARKY . . 19659 1 stop_ loop_ _Homonucl_NOE.ID _Homonucl_NOE.Assembly_atom_ID_1 _Homonucl_NOE.Entity_assembly_ID_1 _Homonucl_NOE.Entity_ID_1 _Homonucl_NOE.Comp_index_ID_1 _Homonucl_NOE.Seq_ID_1 _Homonucl_NOE.Comp_ID_1 _Homonucl_NOE.Atom_ID_1 _Homonucl_NOE.Atom_type_1 _Homonucl_NOE.Atom_isotope_number_1 _Homonucl_NOE.Assembly_atom_ID_2 _Homonucl_NOE.Entity_assembly_ID_2 _Homonucl_NOE.Entity_ID_2 _Homonucl_NOE.Comp_index_ID_2 _Homonucl_NOE.Seq_ID_2 _Homonucl_NOE.Comp_ID_2 _Homonucl_NOE.Atom_ID_2 _Homonucl_NOE.Atom_type_2 _Homonucl_NOE.Atom_isotope_number_2 _Homonucl_NOE.Val _Homonucl_NOE.Val_min _Homonucl_NOE.Val_max _Homonucl_NOE.Val_err _Homonucl_NOE.Resonance_ID_1 _Homonucl_NOE.Resonance_ID_2 _Homonucl_NOE.Auth_entity_assembly_ID_1 _Homonucl_NOE.Auth_seq_ID_1 _Homonucl_NOE.Auth_comp_ID_1 _Homonucl_NOE.Auth_atom_ID_1 _Homonucl_NOE.Auth_entity_assembly_ID_2 _Homonucl_NOE.Auth_seq_ID_2 _Homonucl_NOE.Auth_comp_ID_2 _Homonucl_NOE.Auth_atom_ID_2 _Homonucl_NOE.Entry_ID _Homonucl_NOE.Homonucl_NOE_list_ID 1 . 2 2 1 1 DC H1' H 1 . 2 2 1 1 DC H6 H 1 9.14473e+06 . . 50 . . . . . . . . . . 19659 1 2 . 2 2 1 1 DC H1' H 1 . 2 2 2 2 DT H6 H 1 4.14482e+06 . . 10 . . . . . . . . . . 19659 1 3 . 2 2 1 1 DC H3' H 1 . 2 2 1 1 DC H1' H 1 5.9981e+06 . . 10 . . . . . . . . . . 19659 1 4 . 2 2 1 1 DC H3' H 1 . 2 2 2 2 DT H6 H 1 7.55687e+06 . . 10 . . . . . . . . . . 19659 1 5 . 2 2 2 2 DT H1' H 1 . 2 2 2 2 DT H6 H 1 9.20004e+06 . . 50 . . . . . . . . . . 19659 1 6 . 2 2 2 2 DT H6 H 1 . 2 2 1 1 DC H6 H 1 5.49221e+06 . . 50 . . . . . . . . . . 19659 1 7 . 2 2 2 2 DT H71 H 1 . 2 2 1 1 DC H1' H 1 5.41586e+06 . . 10 . . . . . . . . . . 19659 1 8 . 2 2 2 2 DT H71 H 1 . 2 2 1 1 DC H2'2 H 1 2.49621e+07 . . 50 . . . . . . . . . . 19659 1 9 . 2 2 2 2 DT H71 H 1 . 2 2 1 1 DC H3' H 1 3.1294e+07 . . 10 . . . . . . . . . . 19659 1 10 . 2 2 2 2 DT H71 H 1 . 2 2 1 1 DC H5 H 1 1.27434e+07 . . 10 . . . . . . . . . . 19659 1 11 . 2 2 2 2 DT H71 H 1 . 2 2 1 1 DC H6 H 1 2.20483e+07 . . 10 . . . . . . . . . . 19659 1 12 . 2 2 3 3 DT H1' H 1 . 2 2 4 4 DC H6 H 1 8.54954e+06 . . 10 . . . . . . . . . . 19659 1 13 . 2 2 3 3 DT H2'1 H 1 . 2 2 3 3 DT H1' H 1 1.63331e+07 . . 50 . . . . . . . . . . 19659 1 14 . 2 2 3 3 DT H3' H 1 . 2 2 3 3 DT H1' H 1 8.61178e+06 . . 10 . . . . . . . . . . 19659 1 15 . 2 2 3 3 DT H3' H 1 . 2 2 4 4 DC H5 H 1 1.3371e+06 . . 10 . . . . . . . . . . 19659 1 16 . 2 2 3 3 DT H3' H 1 . 2 2 4 4 DC H6 H 1 4.2034e+06 . . 10 . . . . . . . . . . 19659 1 17 . 2 2 3 3 DT H71 H 1 . 2 2 2 2 DT H1' H 1 9.79108e+06 . . 10 . . . . . . . . . . 19659 1 18 . 2 2 3 3 DT H71 H 1 . 2 2 2 2 DT H2'2 H 1 2.90000e+07 . . 50 . . . . . . . . . . 19659 1 19 . 2 2 3 3 DT H71 H 1 . 2 2 2 2 DT H3' H 1 1.21000e+07 . . 10 . . . . . . . . . . 19659 1 20 . 2 2 3 3 DT H71 H 1 . 2 2 3 3 DT H1' H 1 1.38108e+06 . . 10 . . . . . . . . . . 19659 1 21 . 2 2 4 4 DC H1' H 1 . 2 2 4 4 DC H6 H 1 7.5027e+06 . . 50 . . . . . . . . . . 19659 1 22 . 2 2 4 4 DC H1' H 1 . 2 2 5 5 DT H6 H 1 5.45921e+06 . . 50 . . . . . . . . . . 19659 1 23 . 2 2 4 4 DC H2'1 H 1 . 2 2 4 4 DC H1' H 1 2.32095e+07 . . 50 . . . . . . . . . . 19659 1 24 . 2 2 4 4 DC H2'1 H 1 . 2 2 4 4 DC H6 H 1 3.03213e+07 . . 50 . . . . . . . . . . 19659 1 25 . 2 2 4 4 DC H2'2 H 1 . 2 2 4 4 DC H3' H 1 2.15721e+07 . . 50 . . . . . . . . . . 19659 1 26 . 2 2 4 4 DC H3' H 1 . 2 2 4 4 DC H1' H 1 4.34028e+06 . . 10 . . . . . . . . . . 19659 1 27 . 2 2 4 4 DC H3' H 1 . 2 2 4 4 DC H6 H 1 7.93642e+06 . . 10 . . . . . . . . . . 19659 1 28 . 2 2 4 4 DC H5 H 1 . 2 2 3 3 DT H1' H 1 6.79329e+06 . . 50 . . . . . . . . . . 19659 1 29 . 2 2 4 4 DC H5 H 1 . 2 2 4 4 DC H6 H 1 3.0896e+07 . . 10 . . . . . . . . . . 19659 1 30 . 2 2 5 5 DT H1' H 1 . 2 2 5 5 DT H6 H 1 7.57104e+06 . . 50 . . . . . . . . . . 19659 1 31 . 2 2 5 5 DT H71 H 1 . 2 2 4 4 DC H1' H 1 3.98068e+06 . . 10 . . . . . . . . . . 19659 1 32 . 2 2 5 5 DT H71 H 1 . 2 2 4 4 DC H2'1 H 1 2.26488e+07 . . 50 . . . . . . . . . . 19659 1 33 . 2 2 5 5 DT H71 H 1 . 2 2 4 4 DC H2'2 H 1 2.34308e+07 . . 50 . . . . . . . . . . 19659 1 34 . 2 2 5 5 DT H71 H 1 . 2 2 4 4 DC H5 H 1 2.00838e+07 . . 10 . . . . . . . . . . 19659 1 35 . 2 2 5 5 DT H71 H 1 . 2 2 4 4 DC H6 H 1 2.15881e+07 . . 50 . . . . . . . . . . 19659 1 36 . 2 2 5 5 DT H71 H 1 . 2 2 5 5 DT H2'1 H 1 8.62016e+06 . . 50 . . . . . . . . . . 19659 1 37 . 2 2 5 5 DT H71 H 1 . 2 2 5 5 DT H1' H 1 1.60000e+06 . . 10 . . . . . . . . . . 19659 1 38 . 2 2 5 5 DT H71 H 1 . 1 1 6 6 RBD HB H 1 7.0584e+06 . . 40 . . . . . . . . . . 19659 1 39 . 2 2 5 5 DT H71 H 1 . 1 1 6 6 RBD HD2 H 1 4.5972e+06 . . 10 . . . . . . . . . . 19659 1 40 . 2 2 5 5 DT H71 H 1 . 1 1 6 6 RBD HD1 H 1 4.6100e+06 . . 50 . . . . . . . . . . 19659 1 41 . 2 2 5 5 DT H71 H 1 . 1 1 6 6 RBD HG H 1 8.05448e+06 . . 40 . . . . . . . . . . 19659 1 42 . 2 2 6 6 DT H71 H 1 . 1 1 6 6 RBD HG H 1 1.45000e+06 . . 50 . . . . . . . . . . 19659 1 43 . 2 2 6 6 DT H1' H 1 . 2 2 6 6 DT H6 H 1 4.39888e+06 . . 10 . . . . . . . . . . 19659 1 44 . 2 2 6 6 DT H1' H 1 . 2 2 7 7 DG H8 H 1 2.71871e+06 . . 50 . . . . . . . . . . 19659 1 45 . 2 2 6 6 DT H2'2 H 1 . 2 2 6 6 DT H1' H 1 1.77158e+07 . . 10 . . . . . . . . . . 19659 1 46 . 2 2 6 6 DT H2'2 H 1 . 2 2 6 6 DT H3' H 1 2.31878e+07 . . 50 . . . . . . . . . . 19659 1 47 . 2 2 6 6 DT H2'2 H 1 . 2 2 6 6 DT H6 H 1 1.83772e+07 . . 30 . . . . . . . . . . 19659 1 48 . 2 2 6 6 DT H2'2 H 1 . 2 2 7 7 DG H8 H 1 9.74000e+06 . . 10 . . . . . . . . . . 19659 1 49 . 2 2 6 6 DT H2'1 H 1 . 2 2 6 6 DT H1' H 1 4.08969e+07 . . 50 . . . . . . . . . . 19659 1 50 . 2 2 6 6 DT H2'1 H 1 . 2 2 6 6 DT H6 H 1 8.65224e+06 . . 10 . . . . . . . . . . 19659 1 51 . 2 2 6 6 DT H71 H 1 . 2 2 5 5 DT H1' H 1 4.23161e+06 . . 10 . . . . . . . . . . 19659 1 52 . 2 2 6 6 DT H71 H 1 . 2 2 5 5 DT H2'1 H 1 1.80109e+07 . . 10 . . . . . . . . . . 19659 1 53 . 2 2 6 6 DT H71 H 1 . 2 2 5 5 DT H2'2 H 1 1.84881e+07 . . 10 . . . . . . . . . . 19659 1 54 . 2 2 6 6 DT H71 H 1 . 2 2 5 5 DT H3' H 1 1.02217e+07 . . 50 . . . . . . . . . . 19659 1 55 . 2 2 6 6 DT H71 H 1 . 2 2 5 5 DT H6 H 1 1.41842e+07 . . 50 . . . . . . . . . . 19659 1 56 . 2 2 6 6 DT H71 H 1 . 2 2 6 6 DT H6 H 1 3.40741e+07 . . 10 . . . . . . . . . . 19659 1 57 . 2 2 7 7 DG H1' H 1 . 2 2 8 8 DT H6 H 1 7.83351e+06 . . 50 . . . . . . . . . . 19659 1 58 . 2 2 7 7 DG H2'1 H 1 . 2 2 7 7 DG H1' H 1 2.40935e+07 . . 50 . . . . . . . . . . 19659 1 59 . 2 2 7 7 DG H2' H 1 . 2 2 8 8 DT H6 H 1 1.42339e+07 . . 50 . . . . . . . . . . 19659 1 60 . 2 2 7 7 DG H2'2 H 1 . 2 2 7 7 DG H3' H 1 2.63553e+07 . . 50 . . . . . . . . . . 19659 1 61 . 2 2 7 7 DG H2'2 H 1 . 2 2 7 7 DG H8 H 1 1.95077e+07 . . 50 . . . . . . . . . . 19659 1 62 . 2 2 7 7 DG H2'2 H 1 . 2 2 8 8 DT H6 H 1 1.24984e+07 . . 10 . . . . . . . . . . 19659 1 63 . 2 2 7 7 DG H3' H 1 . 2 2 7 7 DG H1' H 1 6.73324e+06 . . 10 . . . . . . . . . . 19659 1 64 . 2 2 8 8 DT H1' H 1 . 2 2 9 9 DC H6 H 1 6.26624e+06 . . 10 . . . . . . . . . . 19659 1 65 . 2 2 8 8 DT H6 H 1 . 2 2 9 9 DC H6 H 1 3.53186e+06 . . 50 . . . . . . . . . . 19659 1 66 . 2 2 8 8 DT H71 H 1 . 2 2 7 7 DG H1' H 1 8.47748e+06 . . 10 . . . . . . . . . . 19659 1 67 . 2 2 8 8 DT H71 H 1 . 2 2 7 7 DG H2'1 H 1 1.68271e+07 . . 10 . . . . . . . . . . 19659 1 68 . 2 2 8 8 DT H71 H 1 . 2 2 7 7 DG H2'2 H 1 2.42672e+07 . . 10 . . . . . . . . . . 19659 1 69 . 2 2 8 8 DT H71 H 1 . 2 2 7 7 DG H3' H 1 1.02843e+07 . . 20 . . . . . . . . . . 19659 1 70 . 2 2 8 8 DT H71 H 1 . 2 2 7 7 DG H8 H 1 2.06425e+07 . . 10 . . . . . . . . . . 19659 1 71 . 2 2 8 8 DT H71 H 1 . 2 2 8 8 DT H2'1 H 1 6.5681e+06 . . 40 . . . . . . . . . . 19659 1 72 . 2 2 8 8 DT H71 H 1 . 2 2 8 8 DT H6 H 1 3.63894e+07 . . 10 . . . . . . . . . . 19659 1 73 . 2 2 8 8 DT H71 H 1 . 2 2 9 9 DC H5 H 1 3.67364e+06 . . 10 . . . . . . . . . . 19659 1 74 . 2 2 9 9 DC H1' H 1 . 2 2 9 9 DC H6 H 1 8.20113e+06 . . 50 . . . . . . . . . . 19659 1 75 . 2 2 9 9 DC H1' H 1 . 2 2 10 10 DC H6 H 1 2.5852e+06 . . 50 . . . . . . . . . . 19659 1 76 . 2 2 9 9 DC H2'1 H 1 . 2 2 9 9 DC H1' H 1 2.07202e+07 . . 40 . . . . . . . . . . 19659 1 77 . 2 2 9 9 DC H2'1 H 1 . 2 2 10 10 DC H5 H 1 6.68971e+06 . . 10 . . . . . . . . . . 19659 1 78 . 2 2 9 9 DC H2'2 H 1 . 2 2 9 9 DC H1' H 1 3.35963e+07 . . 50 . . . . . . . . . . 19659 1 79 . 2 2 9 9 DC H2'2 H 1 . 2 2 9 9 DC H3' H 1 2.92092e+07 . . 50 . . . . . . . . . . 19659 1 80 . 2 2 9 9 DC H2'2 H 1 . 2 2 9 9 DC H6 H 1 2.38957e+07 . . 50 . . . . . . . . . . 19659 1 81 . 2 2 9 9 DC H2'2 H 1 . 2 2 10 10 DC H5 H 1 1.17589e+07 . . 50 . . . . . . . . . . 19659 1 82 . 2 2 9 9 DC H2'2 H 1 . 2 2 10 10 DC H6 H 1 1.63851e+07 . . 50 . . . . . . . . . . 19659 1 83 . 2 2 9 9 DC H3' H 1 . 2 2 9 9 DC H1' H 1 3.35661e+06 . . 10 . . . . . . . . . . 19659 1 84 . 2 2 9 9 DC H3' H 1 . 2 2 9 9 DC H6 H 1 7.07887e+06 . . 50 . . . . . . . . . . 19659 1 85 . 2 2 9 9 DC H3' H 1 . 2 2 10 10 DC H5 H 1 2.85806e+06 . . 10 . . . . . . . . . . 19659 1 86 . 2 2 9 9 DC H5 H 1 . 2 2 8 8 DT H1' H 1 3.36163e+06 . . 10 . . . . . . . . . . 19659 1 87 . 2 2 9 9 DC H5 H 1 . 2 2 8 8 DT H6 H 1 4.0482e+06 . . 10 . . . . . . . . . . 19659 1 88 . 2 2 10 10 DC H1' H 1 . 2 2 11 11 DG H8 H 1 4.05358e+06 . . 10 . . . . . . . . . . 19659 1 89 . 2 2 10 10 DC H2'1 H 1 . 2 2 10 10 DC H1' H 1 2.31359e+07 . . 10 . . . . . . . . . . 19659 1 90 . 2 2 10 10 DC H2'1 H 1 . 2 2 10 10 DC H5 H 1 8.43184e+06 . . 10 . . . . . . . . . . 19659 1 91 . 2 2 10 10 DC H2'1 H 1 . 2 2 10 10 DC H6 H 1 5.83578e+07 . . 20 . . . . . . . . . . 19659 1 92 . 2 2 10 10 DC H2'1 H 1 . 2 2 11 11 DG H8 H 1 5.27000e+06 . . 10 . . . . . . . . . . 19659 1 93 . 2 2 10 10 DC H3' H 1 . 2 2 10 10 DC H1' H 1 5.05414e+06 . . 50 . . . . . . . . . . 19659 1 94 . 2 2 10 10 DC H5 H 1 . 2 2 9 9 DC H1' H 1 3.14974e+06 . . 50 . . . . . . . . . . 19659 1 95 . 2 2 10 10 DC H5 H 1 . 2 2 10 10 DC H6 H 1 4.73499e+07 . . 10 . . . . . . . . . . 19659 1 96 . 2 2 11 11 DG H1' H 1 . 2 2 11 11 DG H8 H 1 8.57199e+06 . . 10 . . . . . . . . . . 19659 1 97 . 2 2 11 11 DG H2'1 H 1 . 2 2 11 11 DG H1' H 1 6.2276e+07 . . 50 . . . . . . . . . . 19659 1 98 . 2 2 11 11 DG H2'2 H 1 . 2 2 11 11 DG H3' H 1 3.14108e+07 . . 40 . . . . . . . . . . 19659 1 99 . 2 2 11 11 DG H3' H 1 . 2 2 11 11 DG H1' H 1 8.97693e+06 . . 10 . . . . . . . . . . 19659 1 100 . 2 2 11 11 DG H3' H 1 . 2 2 11 11 DG H8 H 1 1.24283e+07 . . 10 . . . . . . . . . . 19659 1 101 . 1 1 1 1 DC H1' H 1 . 1 1 1 1 DC H6 H 1 1.65641e+07 . . 20 . . . . . . . . . . 19659 1 102 . 1 1 1 1 DC H1' H 1 . 1 1 2 2 DG H8 H 1 3.50000e+06 . . 10 . . . . . . . . . . 19659 1 103 . 1 1 1 1 DC H2'1 H 1 . 1 1 1 1 DC H1' H 1 1.82507e+07 . . 10 . . . . . . . . . . 19659 1 104 . 1 1 1 1 DC H2'1 H 1 . 1 1 1 1 DC H3' H 1 4.3938e+07 . . 20 . . . . . . . . . . 19659 1 105 . 1 1 1 1 DC H2'1 H 1 . 1 1 1 1 DC H5 H 1 6.74896e+06 . . 10 . . . . . . . . . . 19659 1 106 . 1 1 1 1 DC H2'1 H 1 . 1 1 1 1 DC H6 H 1 4.58035e+07 . . 10 . . . . . . . . . . 19659 1 107 . 1 1 1 1 DC H2'1 H 1 . 1 1 2 2 DG H8 H 1 1.16000e+07 . . 10 . . . . . . . . . . 19659 1 108 . 1 1 1 1 DC H2'2 H 1 . 1 1 1 1 DC H1' H 1 4.62551e+07 . . 50 . . . . . . . . . . 19659 1 109 . 1 1 1 1 DC H3' H 1 . 1 1 1 1 DC H1' H 1 4.57213e+06 . . 10 . . . . . . . . . . 19659 1 110 . 1 1 1 1 DC H3' H 1 . 1 1 1 1 DC H6 H 1 9.34737e+06 . . 20 . . . . . . . . . . 19659 1 111 . 1 1 1 1 DC H5 H 1 . 1 1 1 1 DC H6 H 1 4.37467e+07 . . 50 . . . . . . . . . . 19659 1 112 . 1 1 1 1 DC H6 H 1 . 1 1 2 2 DG H8 H 1 2.64226e+06 . . 10 . . . . . . . . . . 19659 1 113 . 1 1 2 2 DG H1' H 1 . 1 1 2 2 DG H8 H 1 8.08124e+06 . . 10 . . . . . . . . . . 19659 1 114 . 1 1 2 2 DG H1' H 1 . 1 1 3 3 DG H1' H 1 2.39000e+06 . . 50 . . . . . . . . . . 19659 1 115 . 1 1 2 2 DG H1' H 1 . 1 1 3 3 DG H8 H 1 1.04000e+07 . . 10 . . . . . . . . . . 19659 1 116 . 1 1 2 2 DG H3' H 1 . 1 1 2 2 DG H8 H 1 9.47482e+06 . . 50 . . . . . . . . . . 19659 1 117 . 1 1 3 3 DG H1' H 1 . 1 1 3 3 DG H8 H 1 4.65118e+06 . . 50 . . . . . . . . . . 19659 1 118 . 1 1 3 3 DG H1' H 1 . 1 1 4 4 DA H8 H 1 8.71969e+06 . . 10 . . . . . . . . . . 19659 1 119 . 1 1 3 3 DG H2'2 H 1 . 1 1 3 3 DG H1' H 1 4.09452e+07 . . 30 . . . . . . . . . . 19659 1 120 . 1 1 3 3 DG H2'2 H 1 . 1 1 4 4 DA H8 H 1 1.83875e+07 . . 50 . . . . . . . . . . 19659 1 121 . 1 1 3 3 DG H3' H 1 . 1 1 3 3 DG H1' H 1 9.23587e+06 . . 10 . . . . . . . . . . 19659 1 122 . 1 1 3 3 DG H3' H 1 . 1 1 3 3 DG H8 H 1 8.96502e+06 . . 20 . . . . . . . . . . 19659 1 123 . 1 1 3 3 DG H8 H 1 . 1 1 4 4 DA H8 H 1 3.60287e+06 . . 10 . . . . . . . . . . 19659 1 124 . 1 1 4 4 DA H1' H 1 . 1 1 4 4 DA H8 H 1 6.9541e+06 . . 10 . . . . . . . . . . 19659 1 125 . 1 1 4 4 DA H1' H 1 . 1 1 5 5 DC H6 H 1 4.79424e+06 . . 10 . . . . . . . . . . 19659 1 126 . 1 1 4 4 DA H2'1 H 1 . 1 1 5 5 DC H6 H 1 1.29816e+07 . . 10 . . . . . . . . . . 19659 1 127 . 1 1 4 4 DA H2'2 H 1 . 1 1 4 4 DA H1' H 1 3.48486e+07 . . 10 . . . . . . . . . . 19659 1 128 . 1 1 4 4 DA H2'2 H 1 . 1 1 4 4 DA H8 H 1 2.20831e+07 . . 50 . . . . . . . . . . 19659 1 129 . 1 1 4 4 DA H2'2 H 1 . 1 1 5 5 DC H6 H 1 1.70176e+07 . . 10 . . . . . . . . . . 19659 1 130 . 1 1 4 4 DA H3' H 1 . 1 1 4 4 DA H1' H 1 7.98598e+06 . . 40 . . . . . . . . . . 19659 1 131 . 1 1 4 4 DA H3' H 1 . 1 1 5 5 DC H6 H 1 2.59127e+06 . . 50 . . . . . . . . . . 19659 1 132 . 1 1 5 5 DC H1' H 1 . 1 1 4 4 DA H2 H 1 4.50164e+06 . . 50 . . . . . . . . . . 19659 1 133 . 1 1 5 5 DC H1' H 1 . 1 1 5 5 DC H6 H 1 4.76752e+06 . . 10 . . . . . . . . . . 19659 1 134 . 1 1 5 5 DC H1' H 1 . 1 1 6 6 RBD H8 H 1 5.55525e+06 . . 10 . . . . . . . . . . 19659 1 135 . 1 1 5 5 DC H2'2 H 1 . 1 1 5 5 DC H1' H 1 1.90896e+07 . . 10 . . . . . . . . . . 19659 1 136 . 1 1 5 5 DC H2'2 H 1 . 1 1 5 5 DC H3' H 1 2.44782e+07 . . 10 . . . . . . . . . . 19659 1 137 . 1 1 5 5 DC H2'2 H 1 . 1 1 5 5 DC H5 H 1 5.49218e+06 . . 10 . . . . . . . . . . 19659 1 138 . 1 1 5 5 DC H2'2 H 1 . 1 1 5 5 DC H6 H 1 2.66724e+07 . . 10 . . . . . . . . . . 19659 1 139 . 1 1 5 5 DC H2'2 H 1 . 1 1 6 6 RBD H8 H 1 1.06506e+07 . . 10 . . . . . . . . . . 19659 1 140 . 1 1 5 5 DC H2'1 H 1 . 1 1 5 5 DC H3' H 1 2.14917e+07 . . 10 . . . . . . . . . . 19659 1 141 . 1 1 5 5 DC H2'1 H 1 . 1 1 5 5 DC H6 H 1 2.03111e+07 . . 10 . . . . . . . . . . 19659 1 142 . 1 1 5 5 DC H3' H 1 . 1 1 5 5 DC H1' H 1 6.91574e+06 . . 40 . . . . . . . . . . 19659 1 143 . 1 1 5 5 DC H3' H 1 . 1 1 5 5 DC H6 H 1 8.89621e+06 . . 10 . . . . . . . . . . 19659 1 144 . 1 1 5 5 DC H3' H 1 . 1 1 6 6 RBD H8 H 1 3.8048e+06 . . 10 . . . . . . . . . . 19659 1 145 . 1 1 5 5 DC H5 H 1 . 1 1 4 4 DA H1' H 1 762060 . . 40 . . . . . . . . . . 19659 1 146 . 1 1 5 5 DC H6 H 1 . 1 1 4 4 DA H8 H 1 2.76889e+06 . . 10 . . . . . . . . . . 19659 1 147 . 1 1 5 5 DC H6 H 1 . 1 1 6 6 RBD H8 H 1 2.10634e+06 . . 10 . . . . . . . . . . 19659 1 148 . 1 1 6 6 RBD H1' H 1 . 1 1 6 6 RBD H8 H 1 7.68081e+06 . . 10 . . . . . . . . . . 19659 1 149 . 1 1 6 6 RBD H2'1 H 1 . 1 1 6 6 RBD H1' H 1 2.60168e+07 . . 50 . . . . . . . . . . 19659 1 150 . 1 1 6 6 RBD H3' H 1 . 1 1 6 6 RBD H8 H 1 7.38375e+06 . . 50 . . . . . . . . . . 19659 1 151 . 1 1 6 6 RBD HA1 H 1 . 1 1 5 5 DC H5 H 1 1.14000e+07 . . 50 . . . . . . . . . . 19659 1 152 . 1 1 6 6 RBD HA2 H 1 . 1 1 5 5 DC H5 H 1 9.83168e+06 . . 40 . . . . . . . . . . 19659 1 153 . 1 1 6 6 RBD HB H 1 . 1 1 5 5 DC H5 H 1 6.14816e+06 . . 50 . . . . . . . . . . 19659 1 154 . 1 1 6 6 RBD HD1 H 1 . 1 1 5 5 DC H5 H 1 2.12007e+06 . . 10 . . . . . . . . . . 19659 1 155 . 1 1 6 6 RBD HD2 H 1 . 1 1 5 5 DC H5 H 1 1.40036e+06 . . 10 . . . . . . . . . . 19659 1 156 . 1 1 6 6 RBD HG H 1 . 1 1 5 5 DC H5 H 1 6.14816e+06 . . 50 . . . . . . . . . . 19659 1 157 . 1 1 6 6 RBD HD2 H 1 . 1 1 5 5 DC H6 H 1 1.54000e+04 . . 50 . . . . . . . . . . 19659 1 158 . 1 1 6 6 RBD HD1 H 1 . 1 1 5 5 DC H6 H 1 1.45000e+04 . . 50 . . . . . . . . . . 19659 1 159 . 1 1 6 6 RBD HA2 H 1 . 1 1 5 5 DC H6 H 1 2.37000e+06 . . 50 . . . . . . . . . . 19659 1 160 . 1 1 6 6 RBD HA1 H 1 . 1 1 5 5 DC H6 H 1 1.64000e+06 . . 50 . . . . . . . . . . 19659 1 161 . 1 1 6 6 RBD HG H 1 . 1 1 5 5 DC H6 H 1 4.25000e+05 . . 50 . . . . . . . . . . 19659 1 162 . 1 1 6 6 RBD HB H 1 . 1 1 5 5 DC H6 H 1 1.09000e+06 . . 50 . . . . . . . . . . 19659 1 163 . 1 1 7 7 DA H1' H 1 . 1 1 8 8 DG H8 H 1 7.45733e+06 . . 10 . . . . . . . . . . 19659 1 164 . 1 1 8 8 DG H1' H 1 . 1 1 8 8 DG H8 H 1 4.74586e+06 . . 10 . . . . . . . . . . 19659 1 165 . 1 1 8 8 DG H1' H 1 . 1 1 9 9 DA H8 H 1 9.33513e+06 . . 10 . . . . . . . . . . 19659 1 166 . 1 1 8 8 DG H2'1 H 1 . 1 1 8 8 DG H1' H 1 2.38932e+07 . . 30 . . . . . . . . . . 19659 1 167 . 1 1 8 8 DG H3' H 1 . 1 1 9 9 DA H8 H 1 3.89566e+06 . . 20 . . . . . . . . . . 19659 1 168 . 1 1 8 8 DG H8 H 1 . 1 1 7 7 DA H8 H 1 3.51057e+06 . . 50 . . . . . . . . . . 19659 1 169 . 1 1 8 8 DG H8 H 1 . 1 1 9 9 DA H8 H 1 2.0613e+06 . . 10 . . . . . . . . . . 19659 1 170 . 1 1 9 9 DA H1' H 1 . 1 1 9 9 DA H8 H 1 7.9712e+06 . . 10 . . . . . . . . . . 19659 1 171 . 1 1 9 9 DA H1' H 1 . 1 1 10 10 DA H8 H 1 7.38709e+06 . . 10 . . . . . . . . . . 19659 1 172 . 1 1 9 9 DA H2'2 H 1 . 1 1 9 9 DA H1' H 1 4.44604e+07 . . 10 . . . . . . . . . . 19659 1 173 . 1 1 9 9 DA H2'2 H 1 . 1 1 9 9 DA H8 H 1 2.60401e+07 . . 50 . . . . . . . . . . 19659 1 174 . 1 1 9 9 DA H3' H 1 . 1 1 9 9 DA H8 H 1 1.20424e+07 . . 50 . . . . . . . . . . 19659 1 175 . 1 1 10 10 DA H1' H 1 . 1 1 10 10 DA H8 H 1 7.88086e+06 . . 10 . . . . . . . . . . 19659 1 176 . 1 1 10 10 DA H2'2 H 1 . 1 1 11 11 DG H8 H 1 1.42231e+07 . . 10 . . . . . . . . . . 19659 1 177 . 1 1 10 10 DA H3' H 1 . 1 1 10 10 DA H1' H 1 7.6389e+06 . . 10 . . . . . . . . . . 19659 1 178 . 1 1 10 10 DA H3' H 1 . 1 1 11 11 DG H8 H 1 2.50996e+06 . . 10 . . . . . . . . . . 19659 1 179 . 1 1 11 11 DG H2'1 H 1 . 1 1 11 11 DG H1' H 1 5.51438e+07 . . 50 . . . . . . . . . . 19659 1 180 . 1 1 11 11 DG H2'1 H 1 . 1 1 11 11 DG H3' H 1 2.51493e+07 . . 20 . . . . . . . . . . 19659 1 181 . 1 1 11 11 DG H2'2 H 1 . 1 1 11 11 DG H1' H 1 3.55151e+07 . . 50 . . . . . . . . . . 19659 1 182 . 1 1 11 11 DG H2'2 H 1 . 1 1 11 11 DG H3' H 1 3.56606e+07 . . 20 . . . . . . . . . . 19659 1 183 . 1 1 11 11 DG H3' H 1 . 1 1 11 11 DG H1' H 1 7.00369e+06 . . 10 . . . . . . . . . . 19659 1 184 . 1 1 11 11 DG H3' H 1 . 1 1 11 11 DG H8 H 1 7.98546e+06 . . 20 . . . . . . . . . . 19659 1 185 . 1 1 11 11 DG H8 H 1 . 1 1 10 10 DA H8 H 1 3.89201e+06 . . 10 . . . . . . . . . . 19659 1 186 . 2 2 2 2 DT H1' H 1 . 2 2 3 3 DT H6 H 1 4.59526e+06 . . 50 . . . . . . . . . . 19659 1 187 . 2 2 3 3 DT H1' H 1 . 2 2 3 3 DT H6 H 1 7.04129e+06 . . 50 . . . . . . . . . . 19659 1 188 . 2 2 5 5 DT H71 H 1 . 1 1 6 6 RBD HA2 H 1 1.87000e+06 . . 50 . . . . . . . . . . 19659 1 189 . 2 2 6 6 DT H1' H 1 . 1 1 6 6 RBD H2 H 1 935896 . . 50 . . . . . . . . . . 19659 1 190 . 2 2 6 6 DT H71 H 1 . 1 1 6 6 RBD H2 H 1 1.38468e+06 . . 10 . . . . . . . . . . 19659 1 191 . 1 1 5 5 DC H2'1 H 1 . 1 1 6 6 RBD H2 H 1 1.75664e+06 . . 10 . . . . . . . . . . 19659 1 192 . 1 1 5 5 DC H2'2 H 1 . 1 1 6 6 RBD H2 H 1 1.82892e+06 . . 10 . . . . . . . . . . 19659 1 193 . 1 1 6 6 RBD H1' H 1 . 1 1 6 6 RBD H2 H 1 1.86963e+06 . . 50 . . . . . . . . . . 19659 1 194 . 1 1 6 6 RBD HD1 H 1 . 1 1 6 6 RBD H2 H 1 2.40645e+06 . . 10 . . . . . . . . . . 19659 1 195 . 1 1 6 6 RBD HD1 H 1 . 1 1 7 7 DA H2 H 1 814683 . . 10 . . . . . . . . . . 19659 1 196 . 1 1 6 6 RBD HD2 H 1 . 1 1 6 6 RBD H2 H 1 2.60242e+06 . . 10 . . . . . . . . . . 19659 1 197 . 1 1 6 6 RBD HD2 H 1 . 1 1 7 7 DA H2 H 1 1.40752e+06 . . 10 . . . . . . . . . . 19659 1 198 . 1 1 6 6 RBD HG H 1 . 1 1 6 6 RBD H1' H 1 1.5721e+06 . . 10 . . . . . . . . . . 19659 1 199 . 1 1 7 7 DA H1' H 1 . 1 1 6 6 RBD H2 H 1 513127 . . 50 . . . . . . . . . . 19659 1 200 . 1 1 8 8 DG H1' H 1 . 1 1 7 7 DA H2 H 1 653308 . . 10 . . . . . . . . . . 19659 1 201 . 1 1 6 6 RBD H2'1 H 1 . 1 1 7 7 DA H8 H 1 1.26538e+07 . . 50 . . . . . . . . . . 19659 1 202 . 1 1 6 6 RBD H3' H 1 . 1 1 7 7 DA H8 H 1 6.29383e+06 . . 50 . . . . . . . . . . 19659 1 203 . 1 1 7 7 DA H2'1 H 1 . 1 1 7 7 DA H1' H 1 2.37074e+07 . . 50 . . . . . . . . . . 19659 1 204 . 1 1 7 7 DA H2'1 H 1 . 1 1 7 7 DA H8 H 1 3.01949e+07 . . 50 . . . . . . . . . . 19659 1 205 . 1 1 7 7 DA H2'2 H 1 . 1 1 7 7 DA H1' H 1 3.48849e+07 . . 50 . . . . . . . . . . 19659 1 206 . 1 1 7 7 DA H2'2 H 1 . 1 1 7 7 DA H8 H 1 3.28771e+07 . . 50 . . . . . . . . . . 19659 1 207 . 1 1 7 7 DA H3' H 1 . 1 1 7 7 DA H1' H 1 1.07139e+07 . . 50 . . . . . . . . . . 19659 1 stop_ save_