data_19661 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19661 _Entry.Title ; Structure of Exocyclic S,S 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. . 19661 2 Uthpala Seneviratne . . . 19661 3 Susith Wickramaratne . . . 19661 4 Kathleen Doherty . E. . 19661 5 Xiangkun Cao . . . 19661 6 Natalia Tretyakova . . . 19661 7 Michael Stone . P. . 19661 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' . 19661 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '11 mer' . 19661 'B-form DNA' . 19661 'DEB induced adduct' . 19661 'DHB-dA adduct' . 19661 DNA . 19661 'n-ras Codon 61 sequence' . 19661 'S,S N6,N6-(2,3-Dihydroxy-1,4-butadiyl)-2'-Deoxyadenosine Adduct' . 19661 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19661 homonucl_NOEs 1 19661 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 198 19661 'homonuclear NOE values' 202 19661 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 . 19661 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19659 'RHB modified duplex' 19661 PDB 2mhz 'BMRB Entry Tracking System' 19661 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19661 _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. . 19661 1 2 Uthpala Seneviratne . . . 19661 1 3 Susith Wickramaratne . . . 19661 1 4 Kathleen Doherty . E. . 19661 1 5 Xiangkun Cao . . . 19661 1 6 Natalia Tretyakova . . . 19661 1 7 Michael Stone . P. . 19661 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19661 _Assembly.ID 1 _Assembly.Name 'SHB modified duplex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'modified strand' 1 $DNA_(5'-D(*CP*GP*GP*AP*CP*(SDE)P*AP*GP*AP*AP*G)-3') A . yes native no no . . . 19661 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 . . . 19661 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*CP*GP*GP*AP*CP*(SDE)P*AP*GP*AP*AP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*CP*GP*GP*AP*CP*(SDE)P*AP*GP*AP*AP*G)-3') _Entity.Entry_ID 19661 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*CP*GP*GP*AP*CP*(SDE)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 . 19661 1 2 . DG . 19661 1 3 . DG . 19661 1 4 . DA . 19661 1 5 . DC . 19661 1 6 . SDE . 19661 1 7 . DA . 19661 1 8 . DG . 19661 1 9 . DA . 19661 1 10 . DA . 19661 1 11 . DG . 19661 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 19661 1 . DG 2 2 19661 1 . DG 3 3 19661 1 . DA 4 4 19661 1 . DC 5 5 19661 1 . SDE 6 6 19661 1 . DA 7 7 19661 1 . DG 8 8 19661 1 . DA 9 9 19661 1 . DA 10 10 19661 1 . DG 11 11 19661 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 19661 _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 . 19661 2 2 13 DT . 19661 2 3 14 DT . 19661 2 4 15 DC . 19661 2 5 16 DT . 19661 2 6 17 DT . 19661 2 7 18 DG . 19661 2 8 19 DT . 19661 2 9 20 DC . 19661 2 10 21 DC . 19661 2 11 22 DG . 19661 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 19661 2 . DT 2 2 19661 2 . DT 3 3 19661 2 . DC 4 4 19661 2 . DT 5 5 19661 2 . DT 6 6 19661 2 . DG 7 7 19661 2 . DT 8 8 19661 2 . DC 9 9 19661 2 . DC 10 10 19661 2 . DG 11 11 19661 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 19661 _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*(SDE)P*AP*GP*AP*AP*G)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19661 1 2 2 $DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19661 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 19661 _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*(SDE)P*AP*GP*AP*AP*G)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19661 1 2 2 $DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19661 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SDE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SDE _Chem_comp.Entry_ID 19661 _Chem_comp.ID SDE _Chem_comp.Provenance PDB _Chem_comp.Name (S,S)-N6,N6-(2,3-dihydroxy-1,4-butadiyl)-2'-deoxyadenosine-5'-monophosphate _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code SDE _Chem_comp.PDB_code SDE _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 SDE _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 2MHZ _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-LADJIXMOSA-N InChIKey InChI 1.03 19661 SDE c1nc2c(c(n1)N3CC(C(C3)O)O)ncn2C4CC(C(O4)COP(O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 19661 SDE 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 19661 SDE 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 19661 SDE n3c1c(ncnc1N2CC(O)C(O)C2)n(c3)C4OC(C(O)C4)COP(O)(O)O SMILES ACDLabs 12.01 19661 SDE 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 19661 SDE O[CH]1C[CH](O[CH]1CO[PH](O)(O)O)n2cnc3c(ncnc23)N4C[CH](O)[CH](O)C4 SMILES CACTVS 3.385 19661 SDE 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 '(3S,4S)-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 19661 SDE (3S,4S)-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 19661 SDE 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 . . . . 3.988 . -7.952 . 17.163 . 5.996 -1.769 -0.375 1 . 19661 SDE O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 4.613 . -8.781 . 18.225 . 7.206 -0.636 -0.831 2 . 19661 SDE O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 4.404 . -8.158 . 15.754 . 6.625 -1.796 1.226 3 . 19661 SDE O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 2.374 . -8.095 . 17.247 . 4.774 -0.635 -0.799 4 . 19661 SDE C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 1.681 . -8.175 . 18.487 . 4.378 0.221 0.274 5 . 19661 SDE C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 0.181 . -7.843 . 18.382 . 3.335 1.221 -0.230 6 . 19661 SDE O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . -0.012 . -6.431 . 18.394 . 2.113 0.542 -0.592 7 . 19661 SDE C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . -0.477 . -5.991 . 17.126 . 1.062 1.523 -0.558 8 . 19661 SDE N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 0.409 . -4.897 . 16.664 . -0.187 0.899 -0.114 9 . 19661 SDE C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 1.673 . -4.974 . 16.127 . -0.301 -0.232 0.637 10 . 19661 SDE N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 2.250 . -3.819 . 15.930 . -1.556 -0.499 0.852 11 . 19661 SDE C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 1.280 . -2.907 . 16.349 . -2.326 0.442 0.254 12 . 19661 SDE C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 1.234 . -1.498 . 16.436 . -3.709 0.667 0.149 13 . 19661 SDE N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 2.271 . -0.688 . 16.162 . -4.614 -0.193 0.746 14 . 19661 SDE CA CA CA CA . C . . N 0 . . . 1 no no . . . . 2.899 . 0.177 . 17.160 . -6.000 0.245 0.501 15 . 19661 SDE CB CB CB CB . C . . S 0 . . . 1 no no . . . . 4.155 . 0.657 . 16.429 . -6.736 -0.929 -0.178 16 . 19661 SDE OB OB OB OB . O . . N 0 . . . 1 no no . . . . 4.562 . 1.923 . 16.938 . -8.071 -1.044 0.321 17 . 19661 SDE CG CG CG CG . C . . S 0 . . . 1 no no . . . . 3.689 . 0.733 . 14.966 . -5.888 -2.160 0.235 18 . 19661 SDE OG OG OG OG . O . . N 0 . . . 1 no no . . . . 4.804 . 0.778 . 14.080 . -6.012 -3.213 -0.723 19 . 19661 SDE CD CD CD CD . C . . N 0 . . . 1 no no . . . . 2.881 . -0.560 . 14.832 . -4.456 -1.569 0.230 20 . 19661 SDE N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 0.119 . -0.901 . 16.901 . -4.128 1.726 -0.537 21 . 19661 SDE C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -0.916 . -1.661 . 17.248 . -3.272 2.553 -1.109 22 . 19661 SDE N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . -1.009 . -2.984 . 17.216 . -1.968 2.381 -1.037 23 . 19661 SDE C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 0.143 . -3.553 . 16.769 . -1.456 1.351 -0.373 24 . 19661 SDE C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . -0.519 . -8.409 . 17.135 . 2.895 2.173 0.911 25 . 19661 SDE C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . -0.517 . -7.206 . 16.192 . 1.489 2.617 0.440 26 . 19661 SDE O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -1.813 . -8.869 . 17.501 . 3.778 3.293 1.009 27 . 19661 SDE H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 4.251 . -8.540 . 19.070 . 7.765 -0.930 -1.563 28 . 19661 SDE H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 5.348 . -8.077 . 15.687 . 6.147 -2.385 1.827 29 . 19661 SDE H5'2 H5'2 H5'2 H5'2 . H . . N 0 . . . 0 no no . . . . 1.783 . -9.199 . 18.876 . 3.948 -0.378 1.077 30 . 19661 SDE H5'1 H5'1 H5'1 H5'1 . H . . N 0 . . . 0 no no . . . . 2.145 . -7.467 . 19.190 . 5.247 0.761 0.648 31 . 19661 SDE H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . -0.314 . -8.277 . 19.263 . 3.725 1.786 -1.077 32 . 19661 SDE H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . -1.501 . -5.600 . 17.223 . 0.928 1.957 -1.549 33 . 19661 SDE H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 2.150 . -5.913 . 15.888 . 0.529 -0.821 1.001 34 . 19661 SDE HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 no no . . . . 2.245 . 1.021 . 17.425 . -6.484 0.490 1.446 35 . 19661 SDE HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 no no . . . . 3.157 . -0.386 . 18.069 . -6.003 1.116 -0.154 36 . 19661 SDE HB HB HB HB . H . . N 0 . . . 1 no no . . . . 4.955 . -0.092 . 16.527 . -6.741 -0.807 -1.261 37 . 19661 SDE HOB HOB HOB HOB . H . . N 0 . . . 1 no no . . . . 4.840 . 1.827 . 17.841 . -8.621 -0.267 0.155 38 . 19661 SDE HG HG HG HG . H . . N 0 . . . 1 no no . . . . 3.030 . 1.603 . 14.829 . -6.163 -2.507 1.231 39 . 19661 SDE HOG HOG HOG HOG . H . . N 0 . . . 1 no no . . . . 5.272 . 1.596 . 14.200 . -5.499 -4.003 -0.507 40 . 19661 SDE HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 2.114 . -0.471 . 14.049 . -4.057 -1.551 -0.784 41 . 19661 SDE HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 3.534 . -1.417 . 14.609 . -3.804 -2.148 0.885 42 . 19661 SDE H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -1.791 . -1.135 . 17.600 . -3.655 3.400 -1.657 43 . 19661 SDE H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 0.088 . -9.220 . 16.706 . 2.838 1.641 1.861 44 . 19661 SDE H2'2 H2'2 H2'2 H2'2 . H . . N 0 . . . 0 no no . . . . -1.428 . -7.193 . 15.575 . 1.541 3.586 -0.056 45 . 19661 SDE H2'1 H2'1 H2'1 H2'1 . H . . N 0 . . . 0 no no . . . . 0.368 . -7.225 . 15.539 . 0.799 2.655 1.282 46 . 19661 SDE H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -1.731 . -9.614 . 18.085 . 3.544 3.918 1.709 47 . 19661 SDE O3P O3P O3P O3P . O . . N 0 . . . 1 no yes . . . . . . . . . . 4.785 -2.903 0.082 48 . 19661 SDE H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . . . . . . . 6.502 -2.715 -1.380 49 . 19661 SDE H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . . . . . . . 5.136 -3.744 0.405 50 . 19661 SDE 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 . 19661 SDE 2 . SING CD CG no N 2 . 19661 SDE 3 . SING CD N6 no N 3 . 19661 SDE 4 . SING CG CB no N 4 . 19661 SDE 5 . SING O2P P no N 5 . 19661 SDE 6 . DOUB N7 C8 yes N 6 . 19661 SDE 7 . SING N7 C5 yes N 7 . 19661 SDE 8 . SING C8 N9 yes N 8 . 19661 SDE 9 . SING N6 C6 no N 9 . 19661 SDE 10 . SING N6 CA no N 10 . 19661 SDE 11 . SING C2' C1' no N 11 . 19661 SDE 12 . SING C2' C3' no N 12 . 19661 SDE 13 . DOUB C5 C6 yes N 13 . 19661 SDE 14 . SING C5 C4 yes N 14 . 19661 SDE 15 . SING CB OB no N 15 . 19661 SDE 16 . SING CB CA no N 16 . 19661 SDE 17 . SING C6 N1 yes N 17 . 19661 SDE 18 . SING N9 C4 yes N 18 . 19661 SDE 19 . SING N9 C1' no N 19 . 19661 SDE 20 . DOUB C4 N3 yes N 20 . 19661 SDE 21 . DOUB N1 C2 yes N 21 . 19661 SDE 22 . SING C1' O4' no N 22 . 19661 SDE 23 . SING C3' O3' no N 23 . 19661 SDE 24 . SING C3' C4' no N 24 . 19661 SDE 25 . SING P O5' no N 25 . 19661 SDE 26 . SING P O1P no N 26 . 19661 SDE 27 . SING N3 C2 yes N 27 . 19661 SDE 28 . SING O5' C5' no N 28 . 19661 SDE 29 . SING C4' O4' no N 29 . 19661 SDE 30 . SING C4' C5' no N 30 . 19661 SDE 31 . SING O1P H1 no N 31 . 19661 SDE 32 . SING O2P H3 no N 32 . 19661 SDE 33 . SING C5' H5'2 no N 33 . 19661 SDE 34 . SING C5' H5'1 no N 34 . 19661 SDE 35 . SING C4' H4' no N 35 . 19661 SDE 36 . SING C1' H1' no N 36 . 19661 SDE 37 . SING C8 H8 no N 37 . 19661 SDE 38 . SING CA HA2 no N 38 . 19661 SDE 39 . SING CA HA1 no N 39 . 19661 SDE 40 . SING CB HB no N 40 . 19661 SDE 41 . SING OB HOB no N 41 . 19661 SDE 42 . SING CG HG no N 42 . 19661 SDE 43 . SING OG HOG no N 43 . 19661 SDE 44 . SING CD HD1 no N 44 . 19661 SDE 45 . SING CD HD2 no N 45 . 19661 SDE 46 . SING C2 H2 no N 46 . 19661 SDE 47 . SING C3' H3' no N 47 . 19661 SDE 48 . SING C2' H2'2 no N 48 . 19661 SDE 49 . SING C2' H2'1 no N 49 . 19661 SDE 50 . SING O3' H4 no N 50 . 19661 SDE 51 . SING P O3P no N 51 . 19661 SDE 52 . SING P H5 no N 52 . 19661 SDE 53 . SING O3P H6 no N 53 . 19661 SDE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19661 _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*(SDE)P*AP*GP*AP*AP*G)-3')' 'natural abundance' . . 1 $DNA_(5'-D(*CP*GP*GP*AP*CP*(SDE)P*AP*GP*AP*AP*G)-3') . . 0.4 . . mM . . . . 19661 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') . . 0.4 . . mM . . . . 19661 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19661 1 4 EDTA 'natural abundance' . . . . . . 50 . . uM . . . . 19661 1 5 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19661 1 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19661 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19661 _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*(SDE)P*AP*GP*AP*AP*G)-3')' 'natural abundance' . . 1 $DNA_(5'-D(*CP*GP*GP*AP*CP*(SDE)P*AP*GP*AP*AP*G)-3') . . 0.4 . . mM . . . . 19661 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') . . 0.4 . . mM . . . . 19661 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19661 2 4 EDTA 'natural abundance' . . . . . . 50 . . uM . . . . 19661 2 5 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19661 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19661 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19661 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 19661 _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 19661 1 pH 7 . pH 19661 1 pressure 1 . atm 19661 1 temperature 288 . K 19661 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 19661 _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 19661 2 pH 7 . pH 19661 2 pressure 1 . atm 19661 2 temperature 278 . K 19661 2 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19661 _Software.ID 1 _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' . . 19661 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19661 1 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 19661 _Software.ID 2 _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' . . 19661 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19661 2 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 19661 _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' . . 19661 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'conversion of intensities to distance restraints' 19661 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19661 _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 . . 19661 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19661 4 'chemical shift calculation' 19661 4 'peak picking' 19661 4 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19661 _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' . . 19661 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19661 5 processing 19661 5 stop_ save_ save_CURVES _Software.Sf_category software _Software.Sf_framecode CURVES _Software.Entry_ID 19661 _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' . . 19661 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19661 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 19661 _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 19661 _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 19661 _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 . . 19661 1 2 spectrometer_2 Bruker Avance . 500 cryo-probe . . 19661 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 19661 _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 . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19661 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19661 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19661 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19661 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 19661 _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 . . . . . . . . . 19661 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 19661 _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' . . . 19661 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 . . 19661 1 5 $TOPSPIN . . 19661 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 5.778 . . . . . . . 1 DC H1' . 19661 1 2 . 1 1 1 1 DC H2' H 1 1.867 . . . . . . . 1 DC H2' . 19661 1 3 . 1 1 1 1 DC H2'' H 1 2.364 . . . . . . . 1 DC H2'' . 19661 1 4 . 1 1 1 1 DC H3' H 1 4.709 . . . . . . . 1 DC H3' . 19661 1 5 . 1 1 1 1 DC H4' H 1 4.081 . . . . . . . 1 DC H4' . 19661 1 6 . 1 1 1 1 DC H5 H 1 5.926 . . . . . . . 1 DC H5 . 19661 1 7 . 1 1 1 1 DC H5' H 1 3.714 . . . . . . . 1 DC H5' . 19661 1 8 . 1 1 1 1 DC H6 H 1 7.616 . . . . . . . 1 DC H6 . 19661 1 9 . 1 1 2 2 DG H1' H 1 5.459 . . . . . . . 2 DG H1' . 19661 1 10 . 1 1 2 2 DG H2' H 1 2.705 . . . . . . . 2 DG H2' . 19661 1 11 . 1 1 2 2 DG H2'' H 1 2.744 . . . . . . . 2 DG H2'' . 19661 1 12 . 1 1 2 2 DG H3' H 1 4.995 . . . . . . . 2 DG H3' . 19661 1 13 . 1 1 2 2 DG H4' H 1 4.309 . . . . . . . 2 DG H4' . 19661 1 14 . 1 1 2 2 DG H5' H 1 3.972 . . . . . . . 2 DG H5' . 19661 1 15 . 1 1 2 2 DG H5'' H 1 4.086 . . . . . . . 2 DG H5'' . 19661 1 16 . 1 1 2 2 DG H8 H 1 7.926 . . . . . . . 2 DG H8 . 19661 1 17 . 1 1 3 3 DG H1' H 1 5.685 . . . . . . . 3 DG H1' . 19661 1 18 . 1 1 3 3 DG H2' H 1 2.688 . . . . . . . 3 DG H2' . 19661 1 19 . 1 1 3 3 DG H2'' H 1 2.796 . . . . . . . 3 DG H2'' . 19661 1 20 . 1 1 3 3 DG H3' H 1 5.064 . . . . . . . 3 DG H3' . 19661 1 21 . 1 1 3 3 DG H4' H 1 4.429 . . . . . . . 3 DG H4' . 19661 1 22 . 1 1 3 3 DG H5' H 1 4.143 . . . . . . . 3 DG H5' . 19661 1 23 . 1 1 3 3 DG H5'' H 1 4.215 . . . . . . . 3 DG H5'' . 19661 1 24 . 1 1 3 3 DG H8 H 1 7.830 . . . . . . . 3 DG H8 . 19661 1 25 . 1 1 4 4 DA H1' H 1 6.190 . . . . . . . 4 DA H1' . 19661 1 26 . 1 1 4 4 DA H2 H 1 7.844 . . . . . . . 4 DA H2 . 19661 1 27 . 1 1 4 4 DA H2' H 1 2.634 . . . . . . . 4 DA H2' . 19661 1 28 . 1 1 4 4 DA H2'' H 1 2.894 . . . . . . . 4 DA H2'' . 19661 1 29 . 1 1 4 4 DA H3' H 1 5.049 . . . . . . . 4 DA H3' . 19661 1 30 . 1 1 4 4 DA H4' H 1 4.480 . . . . . . . 4 DA H4' . 19661 1 31 . 1 1 4 4 DA H5' H 1 4.254 . . . . . . . 4 DA H5' . 19661 1 32 . 1 1 4 4 DA H5'' H 1 4.147 . . . . . . . 4 DA H5'' . 19661 1 33 . 1 1 4 4 DA H8 H 1 8.141 . . . . . . . 4 DA H8 . 19661 1 34 . 1 1 5 5 DC H1' H 1 5.638 . . . . . . . 5 DC H1' . 19661 1 35 . 1 1 5 5 DC H2' H 1 1.847 . . . . . . . 5 DC H2' . 19661 1 36 . 1 1 5 5 DC H2'' H 1 2.403 . . . . . . . 5 DC H2'' . 19661 1 37 . 1 1 5 5 DC H3' H 1 4.798 . . . . . . . 5 DC H3' . 19661 1 38 . 1 1 5 5 DC H4' H 1 4.209 . . . . . . . 5 DC H4' . 19661 1 39 . 1 1 5 5 DC H5 H 1 5.141 . . . . . . . 5 DC H5 . 19661 1 40 . 1 1 5 5 DC H5' H 1 4.165 . . . . . . . 5 DC H5' . 19661 1 41 . 1 1 5 5 DC H5'' H 1 4.261 . . . . . . . 5 DC H5'' . 19661 1 42 . 1 1 5 5 DC H6 H 1 7.137 . . . . . . . 5 DC H6 . 19661 1 43 . 1 1 6 6 SDE H1' H 1 5.845 . . . . . . . 6 SDE H1' . 19661 1 44 . 1 1 6 6 SDE H2 H 1 7.301 . . . . . . . 6 SDE H2 . 19661 1 45 . 1 1 6 6 SDE H2' H 1 2.377 . . . . . . . 6 SDE H2' . 19661 1 46 . 1 1 6 6 SDE H2'' H 1 2.617 . . . . . . . 6 SDE H2'' . 19661 1 47 . 1 1 6 6 SDE H3' H 1 4.998 . . . . . . . 6 SDE H3' . 19661 1 48 . 1 1 6 6 SDE H4' H 1 4.138 . . . . . . . 6 SDE H4' . 19661 1 49 . 1 1 6 6 SDE H5' H 1 4.215 . . . . . . . 6 SDE H5' . 19661 1 50 . 1 1 6 6 SDE H8 H 1 8.047 . . . . . . . 6 SDE H8 . 19661 1 51 . 1 1 6 6 SDE HA1 H 1 4.139 . . . . . . . 6 SDE HA1 . 19661 1 52 . 1 1 6 6 SDE HA2 H 1 3.663 . . . . . . . 6 SDE HA2 . 19661 1 53 . 1 1 6 6 SDE HB H 1 4.358 . . . . . . . 6 SDE HB . 19661 1 54 . 1 1 6 6 SDE HD1 H 1 3.698 . . . . . . . 6 SDE HD1 . 19661 1 55 . 1 1 6 6 SDE HD2 H 1 3.619 . . . . . . . 6 SDE HD2 . 19661 1 56 . 1 1 6 6 SDE HG H 1 4.254 . . . . . . . 6 SDE HG . 19661 1 57 . 1 1 7 7 DA H1' H 1 5.877 . . . . . . . 7 DA H1' . 19661 1 58 . 1 1 7 7 DA H2 H 1 7.526 . . . . . . . 7 DA H2 . 19661 1 59 . 1 1 7 7 DA H2' H 1 2.546 . . . . . . . 7 DA H2' . 19661 1 60 . 1 1 7 7 DA H2'' H 1 2.730 . . . . . . . 7 DA H2'' . 19661 1 61 . 1 1 7 7 DA H3' H 1 5.007 . . . . . . . 7 DA H3' . 19661 1 62 . 1 1 7 7 DA H4' H 1 4.385 . . . . . . . 7 DA H4' . 19661 1 63 . 1 1 7 7 DA H5' H 1 4.188 . . . . . . . 7 DA H5' . 19661 1 64 . 1 1 7 7 DA H8 H 1 8.007 . . . . . . . 7 DA H8 . 19661 1 65 . 1 1 8 8 DG H1' H 1 5.410 . . . . . . . 8 DG H1' . 19661 1 66 . 1 1 8 8 DG H2' H 1 2.525 . . . . . . . 8 DG H2' . 19661 1 67 . 1 1 8 8 DG H2'' H 1 2.648 . . . . . . . 8 DG H2'' . 19661 1 68 . 1 1 8 8 DG H3' H 1 4.982 . . . . . . . 8 DG H3' . 19661 1 69 . 1 1 8 8 DG H4' H 1 4.345 . . . . . . . 8 DG H4' . 19661 1 70 . 1 1 8 8 DG H5' H 1 4.154 . . . . . . . 8 DG H5' . 19661 1 71 . 1 1 8 8 DG H8 H 1 7.653 . . . . . . . 8 DG H8 . 19661 1 72 . 1 1 9 9 DA H1' H 1 5.953 . . . . . . . 9 DA H1' . 19661 1 73 . 1 1 9 9 DA H2 H 1 7.374 . . . . . . . 9 DA H2 . 19661 1 74 . 1 1 9 9 DA H2' H 1 2.616 . . . . . . . 9 DA H2' . 19661 1 75 . 1 1 9 9 DA H2'' H 1 2.878 . . . . . . . 9 DA H2'' . 19661 1 76 . 1 1 9 9 DA H3' H 1 5.053 . . . . . . . 9 DA H3' . 19661 1 77 . 1 1 9 9 DA H4' H 1 4.441 . . . . . . . 9 DA H4' . 19661 1 78 . 1 1 9 9 DA H5' H 1 4.222 . . . . . . . 9 DA H5' . 19661 1 79 . 1 1 9 9 DA H5'' H 1 4.160 . . . . . . . 9 DA H5'' . 19661 1 80 . 1 1 9 9 DA H8 H 1 8.089 . . . . . . . 9 DA H8 . 19661 1 81 . 1 1 10 10 DA H1' H 1 6.051 . . . . . . . 10 DA H1' . 19661 1 82 . 1 1 10 10 DA H2 H 1 7.711 . . . . . . . 10 DA H2 . 19661 1 83 . 1 1 10 10 DA H2' H 1 2.594 . . . . . . . 10 DA H2' . 19661 1 84 . 1 1 10 10 DA H2'' H 1 2.872 . . . . . . . 10 DA H2'' . 19661 1 85 . 1 1 10 10 DA H3' H 1 5.046 . . . . . . . 10 DA H3' . 19661 1 86 . 1 1 10 10 DA H4' H 1 4.455 . . . . . . . 10 DA H4' . 19661 1 87 . 1 1 10 10 DA H5' H 1 4.233 . . . . . . . 10 DA H5' . 19661 1 88 . 1 1 10 10 DA H5'' H 1 4.157 . . . . . . . 10 DA H5'' . 19661 1 89 . 1 1 10 10 DA H8 H 1 8.058 . . . . . . . 10 DA H8 . 19661 1 90 . 1 1 11 11 DG H1' H 1 6.027 . . . . . . . 11 DG H1' . 19661 1 91 . 1 1 11 11 DG H2' H 1 2.276 . . . . . . . 11 DG H2' . 19661 1 92 . 1 1 11 11 DG H2'' H 1 2.378 . . . . . . . 11 DG H2'' . 19661 1 93 . 1 1 11 11 DG H3' H 1 4.627 . . . . . . . 11 DG H3' . 19661 1 94 . 1 1 11 11 DG H4' H 1 4.218 . . . . . . . 11 DG H4' . 19661 1 95 . 1 1 11 11 DG H5' H 1 4.296 . . . . . . . 11 DG H5' . 19661 1 96 . 1 1 11 11 DG H5'' H 1 4.149 . . . . . . . 11 DG H5'' . 19661 1 97 . 1 1 11 11 DG H8 H 1 7.615 . . . . . . . 11 DG H8 . 19661 1 98 . 2 2 1 1 DC H1' H 1 5.933 . . . . . . B 12 DC H1' . 19661 1 99 . 2 2 1 1 DC H2' H 1 2.653 . . . . . . B 12 DC H2' . 19661 1 100 . 2 2 1 1 DC H2'' H 1 2.345 . . . . . . B 12 DC H2'' . 19661 1 101 . 2 2 1 1 DC H3' H 1 4.702 . . . . . . B 12 DC H3' . 19661 1 102 . 2 2 1 1 DC H4' H 1 4.154 . . . . . . B 12 DC H4' . 19661 1 103 . 2 2 1 1 DC H5 H 1 5.998 . . . . . . B 12 DC H5 . 19661 1 104 . 2 2 1 1 DC H5' H 1 3.839 . . . . . . B 12 DC H5' . 19661 1 105 . 2 2 1 1 DC H5'' H 1 3.904 . . . . . . B 12 DC H5'' . 19661 1 106 . 2 2 1 1 DC H6 H 1 7.949 . . . . . . B 12 DC H6 . 19661 1 107 . 2 2 2 2 DT H1' H 1 6.244 . . . . . . B 13 DT H1' . 19661 1 108 . 2 2 2 2 DT H2' H 1 2.698 . . . . . . B 13 DT H2' . 19661 1 109 . 2 2 2 2 DT H2'' H 1 2.312 . . . . . . B 13 DT H2'' . 19661 1 110 . 2 2 2 2 DT H3' H 1 4.956 . . . . . . B 13 DT H3' . 19661 1 111 . 2 2 2 2 DT H4' H 1 4.315 . . . . . . B 13 DT H4' . 19661 1 112 . 2 2 2 2 DT H5' H 1 4.144 . . . . . . B 13 DT H5' . 19661 1 113 . 2 2 2 2 DT H5'' H 1 4.216 . . . . . . B 13 DT H5'' . 19661 1 114 . 2 2 2 2 DT H6 H 1 7.709 . . . . . . B 13 DT H6 . 19661 1 115 . 2 2 2 2 DT H71 H 1 1.718 . . . . . . B 13 DT H7 . 19661 1 116 . 2 2 2 2 DT H72 H 1 1.718 . . . . . . B 13 DT H7 . 19661 1 117 . 2 2 2 2 DT H73 H 1 1.718 . . . . . . B 13 DT H7 . 19661 1 118 . 2 2 3 3 DT H1' H 1 6.186 . . . . . . B 14 DT H1' . 19661 1 119 . 2 2 3 3 DT H2' H 1 2.645 . . . . . . B 14 DT H2' . 19661 1 120 . 2 2 3 3 DT H2'' H 1 2.332 . . . . . . B 14 DT H2'' . 19661 1 121 . 2 2 3 3 DT H3' H 1 4.970 . . . . . . B 14 DT H3' . 19661 1 122 . 2 2 3 3 DT H4' H 1 4.299 . . . . . . B 14 DT H4' . 19661 1 123 . 2 2 3 3 DT H5' H 1 4.208 . . . . . . B 14 DT H5' . 19661 1 124 . 2 2 3 3 DT H6 H 1 7.541 . . . . . . B 14 DT H6 . 19661 1 125 . 2 2 3 3 DT H71 H 1 1.698 . . . . . . B 14 DT H7 . 19661 1 126 . 2 2 3 3 DT H72 H 1 1.698 . . . . . . B 14 DT H7 . 19661 1 127 . 2 2 3 3 DT H73 H 1 1.698 . . . . . . B 14 DT H7 . 19661 1 128 . 2 2 4 4 DC H1' H 1 6.025 . . . . . . B 15 DC H1' . 19661 1 129 . 2 2 4 4 DC H2' H 1 2.574 . . . . . . B 15 DC H2' . 19661 1 130 . 2 2 4 4 DC H2'' H 1 2.156 . . . . . . B 15 DC H2'' . 19661 1 131 . 2 2 4 4 DC H3' H 1 4.840 . . . . . . B 15 DC H3' . 19661 1 132 . 2 2 4 4 DC H4' H 1 4.198 . . . . . . B 15 DC H4' . 19661 1 133 . 2 2 4 4 DC H5 H 1 5.661 . . . . . . B 15 DC H5 . 19661 1 134 . 2 2 4 4 DC H5' H 1 4.257 . . . . . . B 15 DC H5' . 19661 1 135 . 2 2 4 4 DC H5'' H 1 4.311 . . . . . . B 15 DC H5'' . 19661 1 136 . 2 2 4 4 DC H6 H 1 7.669 . . . . . . B 15 DC H6 . 19661 1 137 . 2 2 5 5 DT H1' H 1 6.132 . . . . . . B 16 DT H1' . 19661 1 138 . 2 2 5 5 DT H2' H 1 2.627 . . . . . . B 16 DT H2' . 19661 1 139 . 2 2 5 5 DT H2'' H 1 2.264 . . . . . . B 16 DT H2'' . 19661 1 140 . 2 2 5 5 DT H3' H 1 4.915 . . . . . . B 16 DT H3' . 19661 1 141 . 2 2 5 5 DT H4' H 1 4.288 . . . . . . B 16 DT H4' . 19661 1 142 . 2 2 5 5 DT H5' H 1 4.113 . . . . . . B 16 DT H5' . 19661 1 143 . 2 2 5 5 DT H6 H 1 7.589 . . . . . . B 16 DT H6 . 19661 1 144 . 2 2 5 5 DT H71 H 1 1.692 . . . . . . B 16 DT H7 . 19661 1 145 . 2 2 5 5 DT H72 H 1 1.692 . . . . . . B 16 DT H7 . 19661 1 146 . 2 2 5 5 DT H73 H 1 1.692 . . . . . . B 16 DT H7 . 19661 1 147 . 2 2 6 6 DT H1' H 1 6.029 . . . . . . B 17 DT H1' . 19661 1 148 . 2 2 6 6 DT H2' H 1 2.393 . . . . . . B 17 DT H2' . 19661 1 149 . 2 2 6 6 DT H2'' H 1 2.084 . . . . . . B 17 DT H2'' . 19661 1 150 . 2 2 6 6 DT H3' H 1 4.971 . . . . . . B 17 DT H3' . 19661 1 151 . 2 2 6 6 DT H4' H 1 4.259 . . . . . . B 17 DT H4' . 19661 1 152 . 2 2 6 6 DT H5' H 1 4.102 . . . . . . B 17 DT H5' . 19661 1 153 . 2 2 6 6 DT H6 H 1 7.374 . . . . . . B 17 DT H6 . 19661 1 154 . 2 2 6 6 DT H71 H 1 1.821 . . . . . . B 17 DT H7 . 19661 1 155 . 2 2 6 6 DT H72 H 1 1.821 . . . . . . B 17 DT H7 . 19661 1 156 . 2 2 6 6 DT H73 H 1 1.821 . . . . . . B 17 DT H7 . 19661 1 157 . 2 2 7 7 DG H1' H 1 6.000 . . . . . . B 18 DG H1' . 19661 1 158 . 2 2 7 7 DG H2' H 1 2.795 . . . . . . B 18 DG H2' . 19661 1 159 . 2 2 7 7 DG H2'' H 1 2.675 . . . . . . B 18 DG H2'' . 19661 1 160 . 2 2 7 7 DG H3' H 1 4.928 . . . . . . B 18 DG H3' . 19661 1 161 . 2 2 7 7 DG H4' H 1 4.405 . . . . . . B 18 DG H4' . 19661 1 162 . 2 2 7 7 DG H5' H 1 4.136 . . . . . . B 18 DG H5' . 19661 1 163 . 2 2 7 7 DG H5'' H 1 4.238 . . . . . . B 18 DG H5'' . 19661 1 164 . 2 2 7 7 DG H8 H 1 7.786 . . . . . . B 18 DG H8 . 19661 1 165 . 2 2 8 8 DT H1' H 1 6.121 . . . . . . B 19 DT H1' . 19661 1 166 . 2 2 8 8 DT H2' H 1 2.573 . . . . . . B 19 DT H2' . 19661 1 167 . 2 2 8 8 DT H2'' H 1 2.218 . . . . . . B 19 DT H2'' . 19661 1 168 . 2 2 8 8 DT H3' H 1 4.916 . . . . . . B 19 DT H3' . 19661 1 169 . 2 2 8 8 DT H4' H 1 4.293 . . . . . . B 19 DT H4' . 19661 1 170 . 2 2 8 8 DT H5' H 1 4.187 . . . . . . B 19 DT H5' . 19661 1 171 . 2 2 8 8 DT H6 H 1 7.355 . . . . . . B 19 DT H6 . 19661 1 172 . 2 2 8 8 DT H71 H 1 1.344 . . . . . . B 19 DT H7 . 19661 1 173 . 2 2 8 8 DT H72 H 1 1.344 . . . . . . B 19 DT H7 . 19661 1 174 . 2 2 8 8 DT H73 H 1 1.344 . . . . . . B 19 DT H7 . 19661 1 175 . 2 2 9 9 DC H1' H 1 5.958 . . . . . . B 20 DC H1' . 19661 1 176 . 2 2 9 9 DC H2' H 1 2.448 . . . . . . B 20 DC H2' . 19661 1 177 . 2 2 9 9 DC H2'' H 1 2.154 . . . . . . B 20 DC H2'' . 19661 1 178 . 2 2 9 9 DC H3' H 1 4.856 . . . . . . B 20 DC H3' . 19661 1 179 . 2 2 9 9 DC H4' H 1 4.126 . . . . . . B 20 DC H4' . 19661 1 180 . 2 2 9 9 DC H5 H 1 5.673 . . . . . . B 20 DC H5 . 19661 1 181 . 2 2 9 9 DC H5' H 1 4.180 . . . . . . B 20 DC H5' . 19661 1 182 . 2 2 9 9 DC H6 H 1 7.590 . . . . . . B 20 DC H6 . 19661 1 183 . 2 2 10 10 DC H1' H 1 5.649 . . . . . . B 21 DC H1' . 19661 1 184 . 2 2 10 10 DC H2' H 1 2.368 . . . . . . B 21 DC H2' . 19661 1 185 . 2 2 10 10 DC H2'' H 1 2.027 . . . . . . B 21 DC H2'' . 19661 1 186 . 2 2 10 10 DC H3' H 1 4.854 . . . . . . B 21 DC H3' . 19661 1 187 . 2 2 10 10 DC H4' H 1 4.088 . . . . . . B 21 DC H4' . 19661 1 188 . 2 2 10 10 DC H5 H 1 5.741 . . . . . . B 21 DC H5 . 19661 1 189 . 2 2 10 10 DC H5' H 1 4.127 . . . . . . B 21 DC H5' . 19661 1 190 . 2 2 10 10 DC H6 H 1 7.527 . . . . . . B 21 DC H6 . 19661 1 191 . 2 2 11 11 DG H1' H 1 6.215 . . . . . . B 22 DG H1' . 19661 1 192 . 2 2 11 11 DG H2' H 1 2.679 . . . . . . B 22 DG H2' . 19661 1 193 . 2 2 11 11 DG H2'' H 1 2.407 . . . . . . B 22 DG H2'' . 19661 1 194 . 2 2 11 11 DG H3' H 1 4.723 . . . . . . B 22 DG H3' . 19661 1 195 . 2 2 11 11 DG H4' H 1 4.100 . . . . . . B 22 DG H4' . 19661 1 196 . 2 2 11 11 DG H5' H 1 4.218 . . . . . . B 22 DG H5' . 19661 1 197 . 2 2 11 11 DG H5'' H 1 4.163 . . . . . . B 22 DG H5'' . 19661 1 198 . 2 2 11 11 DG H8 H 1 8.006 . . . . . . B 22 DG H8 . 19661 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 19661 _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' . . . 19661 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 . . 19661 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 5.19988e+06 . . 50 . . . . . . . . . . 19661 1 2 . 2 2 1 1 DC H1' H 1 . 2 2 2 2 DT H6 H 1 3.09173e+06 . . 10 . . . . . . . . . . 19661 1 3 . 2 2 1 1 DC H3' H 1 . 2 2 1 1 DC H1' H 1 3.75587e+06 . . 10 . . . . . . . . . . 19661 1 4 . 2 2 1 1 DC H3' H 1 . 2 2 1 1 DC H6 H 1 8.50675e+06 . . 40 . . . . . . . . . . 19661 1 5 . 2 2 1 1 DC H3' H 1 . 2 2 2 2 DT H6 H 1 5.7601e+06 . . 10 . . . . . . . . . . 19661 1 6 . 2 2 2 2 DT H1' H 1 . 2 2 2 2 DT H6 H 1 7.41342e+06 . . 40 . . . . . . . . . . 19661 1 7 . 2 2 2 2 DT H1' H 1 . 2 2 3 3 DT H6 H 1 4.96883e+06 . . 50 . . . . . . . . . . 19661 1 8 . 2 2 2 2 DT H3' H 1 . 2 2 2 2 DT H1' H 1 6.66483e+06 . . 10 . . . . . . . . . . 19661 1 9 . 2 2 2 2 DT H3' H 1 . 2 2 2 2 DT H6 H 1 7.50799e+06 . . 40 . . . . . . . . . . 19661 1 10 . 2 2 2 2 DT H6 H 1 . 2 2 1 1 DC H6 H 1 363934 . . 10 . . . . . . . . . . 19661 1 11 . 2 2 2 2 DT H71 H 1 . 2 2 1 1 DC H3' H 1 1.99607e+07 . . 10 . . . . . . . . . . 19661 1 12 . 2 2 2 2 DT H71 H 1 . 2 2 1 1 DC H5 H 1 9.73083e+06 . . 40 . . . . . . . . . . 19661 1 13 . 2 2 2 2 DT H71 H 1 . 2 2 1 1 DC H6 H 1 1.25611e+07 . . 10 . . . . . . . . . . 19661 1 14 . 2 2 3 3 DT H1' H 1 . 2 2 3 3 DT H6 H 1 4.81953e+06 . . 50 . . . . . . . . . . 19661 1 15 . 2 2 3 3 DT H1' H 1 . 2 2 4 4 DC H6 H 1 6.77888e+06 . . 10 . . . . . . . . . . 19661 1 16 . 2 2 3 3 DT H2'1 H 1 . 2 2 3 3 DT H1' H 1 1.54249e+07 . . 50 . . . . . . . . . . 19661 1 17 . 2 2 3 3 DT H3' H 1 . 2 2 3 3 DT H1' H 1 5.00729e+06 . . 10 . . . . . . . . . . 19661 1 18 . 2 2 3 3 DT H3' H 1 . 2 2 4 4 DC H5 H 1 1.1404e+06 . . 10 . . . . . . . . . . 19661 1 19 . 2 2 3 3 DT H6 H 1 . 2 2 2 2 DT H6 H 1 3.15807e+06 . . 50 . . . . . . . . . . 19661 1 20 . 2 2 3 3 DT H71 H 1 . 2 2 2 2 DT H1' H 1 6.37726e+06 . . 10 . . . . . . . . . . 19661 1 21 . 2 2 3 3 DT H71 H 1 . 2 2 2 2 DT H2'2 H 1 2.6441e+07 . . 50 . . . . . . . . . . 19661 1 22 . 2 2 3 3 DT H71 H 1 . 2 2 2 2 DT H3' H 1 1.15589e+07 . . 10 . . . . . . . . . . 19661 1 23 . 2 2 3 3 DT H71 H 1 . 2 2 3 3 DT H1' H 1 2.50567e+06 . . 10 . . . . . . . . . . 19661 1 24 . 2 2 3 3 DT H71 H 1 . 2 2 3 3 DT H6 H 1 3.73314e+07 . . 40 . . . . . . . . . . 19661 1 25 . 2 2 4 4 DC H1' H 1 . 2 2 4 4 DC H6 H 1 5.97048e+06 . . 10 . . . . . . . . . . 19661 1 26 . 2 2 4 4 DC H2'1 H 1 . 2 2 4 4 DC H1' H 1 1.65801e+07 . . 50 . . . . . . . . . . 19661 1 27 . 2 2 4 4 DC H2'1 H 1 . 2 2 4 4 DC H6 H 1 2.18308e+07 . . 50 . . . . . . . . . . 19661 1 28 . 2 2 4 4 DC H2'2 H 1 . 2 2 4 4 DC H3' H 1 1.81668e+07 . . 50 . . . . . . . . . . 19661 1 29 . 2 2 4 4 DC H3' H 1 . 2 2 4 4 DC H1' H 1 2.71361e+06 . . 10 . . . . . . . . . . 19661 1 30 . 2 2 4 4 DC H3' H 1 . 2 2 4 4 DC H6 H 1 3.15616e+06 . . 10 . . . . . . . . . . 19661 1 31 . 2 2 4 4 DC H5 H 1 . 2 2 4 4 DC H6 H 1 2.26564e+07 . . 40 . . . . . . . . . . 19661 1 32 . 2 2 5 5 DT H1' H 1 . 2 2 6 6 DT H6 H 1 6.24975e+06 . . 50 . . . . . . . . . . 19661 1 33 . 2 2 5 5 DT H71 H 1 . 2 2 4 4 DC H2'1 H 1 2.41757e+07 . . 50 . . . . . . . . . . 19661 1 34 . 2 2 5 5 DT H71 H 1 . 2 2 4 4 DC H2'2 H 1 1.28706e+07 . . 50 . . . . . . . . . . 19661 1 35 . 2 2 5 5 DT H71 H 1 . 2 2 4 4 DC H3' H 1 7.44035e+06 . . 10 . . . . . . . . . . 19661 1 36 . 2 2 5 5 DT H71 H 1 . 2 2 4 4 DC H5 H 1 1.30896e+07 . . 10 . . . . . . . . . . 19661 1 37 . 2 2 5 5 DT H71 H 1 . 2 2 4 4 DC H6 H 1 2.10271e+07 . . 40 . . . . . . . . . . 19661 1 38 . 2 2 5 5 DT H71 H 1 . 2 2 5 5 DT H6 H 1 2.66398e+07 . . 40 . . . . . . . . . . 19661 1 39 . 2 2 5 5 DT H71 H 1 . 2 2 6 6 DT H6 H 1 1.58716e+06 . . 10 . . . . . . . . . . 19661 1 40 . 2 2 5 5 DT H71 H 1 . 1 1 6 6 SDE HA1 H 1 4.2764e+06 . . 40 . . . . . . . . . . 19661 1 41 . 2 2 5 5 DT H71 H 1 . 1 1 6 6 SDE HB H 1 3.17694e+06 . . 40 . . . . . . . . . . 19661 1 42 . 2 2 5 5 DT H71 H 1 . 1 1 6 6 SDE HD1 H 1 5.49026e+06 . . 40 . . . . . . . . . . 19661 1 43 . 2 2 5 5 DT H71 H 1 . 1 1 6 6 SDE HD2 H 1 4.34956e+06 . . 40 . . . . . . . . . . 19661 1 44 . 2 2 5 5 DT H71 H 1 . 1 1 6 6 SDE HG H 1 1.05222e+07 . . 50 . . . . . . . . . . 19661 1 45 . 2 2 6 6 DT H1' H 1 . 2 2 6 6 DT H6 H 1 3.13437e+06 . . 10 . . . . . . . . . . 19661 1 46 . 2 2 6 6 DT H2'1 H 1 . 2 2 6 6 DT H1' H 1 1.36662e+07 . . 20 . . . . . . . . . . 19661 1 47 . 2 2 6 6 DT H2'1 H 1 . 2 2 6 6 DT H6 H 1 1.64739e+07 . . 50 . . . . . . . . . . 19661 1 48 . 2 2 6 6 DT H2'1 H 1 . 2 2 7 7 DG H8 H 1 7.14409e+06 . . 20 . . . . . . . . . . 19661 1 49 . 2 2 6 6 DT H2'2 H 1 . 2 2 6 6 DT H6 H 1 1.078e+07 . . 50 . . . . . . . . . . 19661 1 50 . 2 2 6 6 DT H71 H 1 . 2 2 5 5 DT H1' H 1 3.70692e+06 . . 10 . . . . . . . . . . 19661 1 51 . 2 2 6 6 DT H71 H 1 . 2 2 5 5 DT H2'1 H 1 1.13639e+07 . . 50 . . . . . . . . . . 19661 1 52 . 2 2 6 6 DT H71 H 1 . 2 2 5 5 DT H2'2 H 1 1.35553e+07 . . 10 . . . . . . . . . . 19661 1 53 . 2 2 6 6 DT H71 H 1 . 2 2 5 5 DT H3' H 1 5.56467e+06 . . 40 . . . . . . . . . . 19661 1 54 . 2 2 6 6 DT H71 H 1 . 2 2 5 5 DT H6 H 1 1.0295e+07 . . 50 . . . . . . . . . . 19661 1 55 . 2 2 6 6 DT H71 H 1 . 2 2 6 6 DT H6 H 1 2.89376e+07 . . 20 . . . . . . . . . . 19661 1 56 . 2 2 6 6 DT H71 H 1 . 1 1 6 6 SDE HA1 H 1 3.05000e+06 . . 50 . . . . . . . . . . 19661 1 57 . 2 2 7 7 DG H2'2 H 1 . 2 2 7 7 DG H1' H 1 2.708e+07 . . 50 . . . . . . . . . . 19661 1 58 . 2 2 7 7 DG H2'2 H 1 . 2 2 7 7 DG H3' H 1 2.27524e+07 . . 50 . . . . . . . . . . 19661 1 59 . 2 2 7 7 DG H2'2 H 1 . 2 2 8 8 DT H6 H 1 1.05618e+07 . . 10 . . . . . . . . . . 19661 1 60 . 2 2 7 7 DG H3' H 1 . 2 2 7 7 DG H1' H 1 4.37075e+06 . . 10 . . . . . . . . . . 19661 1 61 . 2 2 7 7 DG H8 H 1 . 2 2 6 6 DT H1' H 1 2.00732e+06 . . 10 . . . . . . . . . . 19661 1 62 . 2 2 8 8 DT H1' H 1 . 2 2 8 8 DT H6 H 1 5.44375e+06 . . 50 . . . . . . . . . . 19661 1 63 . 2 2 8 8 DT H2'2 H 1 . 2 2 9 9 DC H5 H 1 7.84241e+06 . . 40 . . . . . . . . . . 19661 1 64 . 2 2 8 8 DT H71 H 1 . 2 2 7 7 DG H1' H 1 6.75011e+06 . . 10 . . . . . . . . . . 19661 1 65 . 2 2 8 8 DT H71 H 1 . 2 2 7 7 DG H2'1 H 1 1.61172e+07 . . 10 . . . . . . . . . . 19661 1 66 . 2 2 8 8 DT H71 H 1 . 2 2 7 7 DG H2'2 H 1 1.18892e+07 . . 10 . . . . . . . . . . 19661 1 67 . 2 2 8 8 DT H71 H 1 . 2 2 7 7 DG H3' H 1 7.51407e+06 . . 10 . . . . . . . . . . 19661 1 68 . 2 2 8 8 DT H71 H 1 . 2 2 7 7 DG H8 H 1 1.56198e+07 . . 10 . . . . . . . . . . 19661 1 69 . 2 2 8 8 DT H71 H 1 . 2 2 8 8 DT H1' H 1 279954 . . 10 . . . . . . . . . . 19661 1 70 . 2 2 8 8 DT H71 H 1 . 2 2 8 8 DT H2'1 H 1 5.2742e+06 . . 10 . . . . . . . . . . 19661 1 71 . 2 2 8 8 DT H71 H 1 . 2 2 8 8 DT H6 H 1 2.8839e+07 . . 20 . . . . . . . . . . 19661 1 72 . 2 2 8 8 DT H71 H 1 . 2 2 9 9 DC H6 H 1 367501 . . 10 . . . . . . . . . . 19661 1 73 . 2 2 9 9 DC H1' H 1 . 2 2 10 10 DC H6 H 1 2.49011e+06 . . 10 . . . . . . . . . . 19661 1 74 . 2 2 9 9 DC H2'2 H 1 . 2 2 9 9 DC H1' H 1 1.46184e+07 . . 50 . . . . . . . . . . 19661 1 75 . 2 2 9 9 DC H2'2 H 1 . 2 2 10 10 DC H5 H 1 4.68283e+06 . . 20 . . . . . . . . . . 19661 1 76 . 2 2 9 9 DC H2'2 H 1 . 2 2 10 10 DC H6 H 1 1.17000e+07 . . 40 . . . . . . . . . . 19661 1 77 . 2 2 9 9 DC H2'1 H 1 . 2 2 9 9 DC H1' H 1 3.20296e+07 . . 50 . . . . . . . . . . 19661 1 78 . 2 2 9 9 DC H2'1 H 1 . 2 2 9 9 DC H3' H 1 1.62887e+07 . . 50 . . . . . . . . . . 19661 1 79 . 2 2 9 9 DC H2'1 H 1 . 2 2 9 9 DC H5 H 1 2.56236e+06 . . 50 . . . . . . . . . . 19661 1 80 . 2 2 9 9 DC H2'1 H 1 . 2 2 10 10 DC H5 H 1 6.1896e+06 . . 40 . . . . . . . . . . 19661 1 81 . 2 2 9 9 DC H2'1 H 1 . 2 2 10 10 DC H6 H 1 9.88336e+06 . . 50 . . . . . . . . . . 19661 1 82 . 2 2 9 9 DC H3' H 1 . 2 2 9 9 DC H1' H 1 1.59428e+06 . . 10 . . . . . . . . . . 19661 1 83 . 2 2 9 9 DC H5 H 1 . 2 2 8 8 DT H1' H 1 1.73745e+06 . . 10 . . . . . . . . . . 19661 1 84 . 2 2 9 9 DC H5 H 1 . 2 2 8 8 DT H6 H 1 3.38543e+06 . . 10 . . . . . . . . . . 19661 1 85 . 2 2 10 10 DC H1' H 1 . 2 2 11 11 DG H8 H 1 2.46449e+06 . . 10 . . . . . . . . . . 19661 1 86 . 2 2 10 10 DC H2'1 H 1 . 2 2 10 10 DC H1' H 1 1.59873e+07 . . 10 . . . . . . . . . . 19661 1 87 . 2 2 10 10 DC H2'1 H 1 . 2 2 10 10 DC H3' H 1 1.7388e+07 . . 50 . . . . . . . . . . 19661 1 88 . 2 2 10 10 DC H2'1 H 1 . 2 2 10 10 DC H5 H 1 5.99825e+06 . . 20 . . . . . . . . . . 19661 1 89 . 2 2 10 10 DC H2'1 H 1 . 2 2 11 11 DG H8 H 1 4.80072e+06 . . 10 . . . . . . . . . . 19661 1 90 . 2 2 10 10 DC H2'2 H 1 . 2 2 10 10 DC H3' H 1 1.07632e+07 . . 50 . . . . . . . . . . 19661 1 91 . 2 2 10 10 DC H3' H 1 . 2 2 10 10 DC H1' H 1 2.88572e+06 . . 50 . . . . . . . . . . 19661 1 92 . 2 2 10 10 DC H5 H 1 . 2 2 9 9 DC H1' H 1 4.08947e+06 . . 20 . . . . . . . . . . 19661 1 93 . 2 2 10 10 DC H5 H 1 . 2 2 10 10 DC H6 H 1 3.48121e+07 . . 40 . . . . . . . . . . 19661 1 94 . 2 2 10 10 DC H6 H 1 . 2 2 11 11 DG H8 H 1 203017 . . 10 . . . . . . . . . . 19661 1 95 . 2 2 11 11 DG H1' H 1 . 2 2 11 11 DG H8 H 1 7.11685e+06 . . 10 . . . . . . . . . . 19661 1 96 . 2 2 11 11 DG H2'1 H 1 . 2 2 11 11 DG H1' H 1 4.89000e+07 . . 50 . . . . . . . . . . 19661 1 97 . 2 2 11 11 DG H3' H 1 . 2 2 11 11 DG H1' H 1 6.43729e+06 . . 10 . . . . . . . . . . 19661 1 98 . 2 2 11 11 DG H3' H 1 . 2 2 11 11 DG H8 H 1 9.56909e+06 . . 10 . . . . . . . . . . 19661 1 99 . 1 1 1 1 DC H1' H 1 . 1 1 1 1 DC H6 H 1 1.20578e+07 . . 50 . . . . . . . . . . 19661 1 100 . 1 1 1 1 DC H1' H 1 . 1 1 2 2 DG H8 H 1 1.85137e+06 . . 10 . . . . . . . . . . 19661 1 101 . 1 1 1 1 DC H2'1 H 1 . 1 1 1 1 DC H1' H 1 1.41407e+07 . . 10 . . . . . . . . . . 19661 1 102 . 1 1 1 1 DC H2'1 H 1 . 1 1 1 1 DC H3' H 1 3.20812e+07 . . 20 . . . . . . . . . . 19661 1 103 . 1 1 1 1 DC H2'1 H 1 . 1 1 1 1 DC H5 H 1 4.99693e+06 . . 10 . . . . . . . . . . 19661 1 104 . 1 1 1 1 DC H2'1 H 1 . 1 1 2 2 DG H8 H 1 8.57354e+06 . . 10 . . . . . . . . . . 19661 1 105 . 1 1 1 1 DC H2'2 H 1 . 1 1 1 1 DC H1' H 1 3.67873e+07 . . 40 . . . . . . . . . . 19661 1 106 . 1 1 1 1 DC H3' H 1 . 1 1 1 1 DC H1' H 1 2.77498e+06 . . 10 . . . . . . . . . . 19661 1 107 . 1 1 1 1 DC H3' H 1 . 1 1 1 1 DC H6 H 1 7.01403e+06 . . 30 . . . . . . . . . . 19661 1 108 . 1 1 1 1 DC H3' H 1 . 1 1 2 2 DG H8 H 1 2.87142e+06 . . 40 . . . . . . . . . . 19661 1 109 . 1 1 1 1 DC H6 H 1 . 1 1 2 2 DG H8 H 1 1.48157e+06 . . 10 . . . . . . . . . . 19661 1 110 . 1 1 2 2 DG H1' H 1 . 1 1 2 2 DG H8 H 1 4.79538e+06 . . 20 . . . . . . . . . . 19661 1 111 . 1 1 2 2 DG H1' H 1 . 1 1 3 3 DG H8 H 1 6.45928e+06 . . 10 . . . . . . . . . . 19661 1 112 . 1 1 2 2 DG H3' H 1 . 1 1 2 2 DG H1' H 1 5.3297e+06 . . 10 . . . . . . . . . . 19661 1 113 . 1 1 3 3 DG H1' H 1 . 1 1 3 3 DG H8 H 1 6.90181e+06 . . 40 . . . . . . . . . . 19661 1 114 . 1 1 3 3 DG H1' H 1 . 1 1 4 4 DA H8 H 1 7.69034e+06 . . 10 . . . . . . . . . . 19661 1 115 . 1 1 3 3 DG H2'1 H 1 . 1 1 4 4 DA H8 H 1 7.58831e+06 . . 50 . . . . . . . . . . 19661 1 116 . 1 1 3 3 DG H2'2 H 1 . 1 1 3 3 DG H1' H 1 3.00975e+07 . . 50 . . . . . . . . . . 19661 1 117 . 1 1 3 3 DG H2'2 H 1 . 1 1 4 4 DA H8 H 1 1.29276e+07 . . 50 . . . . . . . . . . 19661 1 118 . 1 1 3 3 DG H3' H 1 . 1 1 3 3 DG H1' H 1 6.1225e+06 . . 10 . . . . . . . . . . 19661 1 119 . 1 1 3 3 DG H3' H 1 . 1 1 3 3 DG H8 H 1 6.74039e+06 . . 10 . . . . . . . . . . 19661 1 120 . 1 1 3 3 DG H8 H 1 . 1 1 4 4 DA H8 H 1 1.79306e+06 . . 10 . . . . . . . . . . 19661 1 121 . 1 1 4 4 DA H1' H 1 . 1 1 4 4 DA H8 H 1 3.07679e+06 . . 10 . . . . . . . . . . 19661 1 122 . 1 1 4 4 DA H1' H 1 . 1 1 5 5 DC H6 H 1 4.68467e+06 . . 10 . . . . . . . . . . 19661 1 123 . 1 1 4 4 DA H2'2 H 1 . 1 1 4 4 DA H8 H 1 2.46392e+07 . . 50 . . . . . . . . . . 19661 1 124 . 1 1 4 4 DA H2'2 H 1 . 1 1 5 5 DC H5 H 1 4.31893e+06 . . 10 . . . . . . . . . . 19661 1 125 . 1 1 4 4 DA H2'2 H 1 . 1 1 5 5 DC H6 H 1 9.28454e+06 . . 10 . . . . . . . . . . 19661 1 126 . 1 1 4 4 DA H2'1 H 1 . 1 1 4 4 DA H1' H 1 2.62579e+07 . . 10 . . . . . . . . . . 19661 1 127 . 1 1 4 4 DA H2'1 H 1 . 1 1 4 4 DA H8 H 1 1.50469e+07 . . 50 . . . . . . . . . . 19661 1 128 . 1 1 4 4 DA H2'1 H 1 . 1 1 5 5 DC H5 H 1 4.5248e+06 . . 10 . . . . . . . . . . 19661 1 129 . 1 1 4 4 DA H2'1 H 1 . 1 1 5 5 DC H6 H 1 1.37013e+07 . . 10 . . . . . . . . . . 19661 1 130 . 1 1 4 4 DA H3' H 1 . 1 1 4 4 DA H1' H 1 5.28163e+06 . . 10 . . . . . . . . . . 19661 1 131 . 1 1 4 4 DA H3' H 1 . 1 1 5 5 DC H6 H 1 1.65944e+06 . . 10 . . . . . . . . . . 19661 1 132 . 1 1 5 5 DC H1' H 1 . 1 1 4 4 DA H2 H 1 1.58102e+06 . . 40 . . . . . . . . . . 19661 1 133 . 1 1 5 5 DC H1' H 1 . 1 1 5 5 DC H6 H 1 4.9657e+06 . . 10 . . . . . . . . . . 19661 1 134 . 1 1 5 5 DC H1' H 1 . 1 1 6 6 SDE H8 H 1 3.36668e+06 . . 10 . . . . . . . . . . 19661 1 135 . 1 1 5 5 DC H2'1 H 1 . 1 1 5 5 DC H1' H 1 1.41245e+07 . . 10 . . . . . . . . . . 19661 1 136 . 1 1 5 5 DC H2'1 H 1 . 1 1 5 5 DC H3' H 1 2.2095e+07 . . 20 . . . . . . . . . . 19661 1 137 . 1 1 5 5 DC H2'1 H 1 . 1 1 5 5 DC H5 H 1 3.97662e+06 . . 10 . . . . . . . . . . 19661 1 138 . 1 1 5 5 DC H2'1 H 1 . 1 1 5 5 DC H6 H 1 2.60112e+07 . . 20 . . . . . . . . . . 19661 1 139 . 1 1 5 5 DC H2'1 H 1 . 1 1 6 6 SDE H8 H 1 7.06571e+06 . . 20 . . . . . . . . . . 19661 1 140 . 1 1 5 5 DC H2'2 H 1 . 1 1 5 5 DC H3' H 1 2.00658e+07 . . 20 . . . . . . . . . . 19661 1 141 . 1 1 5 5 DC H2'2 H 1 . 1 1 5 5 DC H5 H 1 1.46078e+06 . . 10 . . . . . . . . . . 19661 1 142 . 1 1 5 5 DC H2'2 H 1 . 1 1 5 5 DC H6 H 1 1.46573e+07 . . 10 . . . . . . . . . . 19661 1 143 . 1 1 5 5 DC H3' H 1 . 1 1 5 5 DC H1' H 1 5.22885e+06 . . 50 . . . . . . . . . . 19661 1 144 . 1 1 5 5 DC H3' H 1 . 1 1 5 5 DC H6 H 1 6.22848e+06 . . 10 . . . . . . . . . . 19661 1 145 . 1 1 5 5 DC H3' H 1 . 1 1 6 6 SDE H8 H 1 1.81831e+06 . . 20 . . . . . . . . . . 19661 1 146 . 1 1 5 5 DC H5 H 1 . 1 1 4 4 DA H8 H 1 2.49707e+06 . . 40 . . . . . . . . . . 19661 1 147 . 1 1 5 5 DC H5 H 1 . 1 1 5 5 DC H6 H 1 1.90318e+07 . . 10 . . . . . . . . . . 19661 1 148 . 1 1 5 5 DC H6 H 1 . 1 1 4 4 DA H8 H 1 2.26385e+06 . . 10 . . . . . . . . . . 19661 1 149 . 1 1 5 5 DC H6 H 1 . 1 1 6 6 SDE H8 H 1 1.05837e+06 . . 10 . . . . . . . . . . 19661 1 150 . 1 1 6 6 SDE H1' H 1 . 1 1 6 6 SDE H8 H 1 5.29621e+06 . . 10 . . . . . . . . . . 19661 1 151 . 1 1 6 6 SDE H2'1 H 1 . 1 1 6 6 SDE H3' H 1 2.7749e+07 . . 50 . . . . . . . . . . 19661 1 152 . 1 1 6 6 SDE H3' H 1 . 1 1 6 6 SDE H8 H 1 9.2967e+06 . . 50 . . . . . . . . . . 19661 1 153 . 1 1 6 6 SDE HA1 H 1 . 1 1 5 5 DC H5 H 1 6.39639e+06 . . 50 . . . . . . . . . . 19661 1 154 . 1 1 6 6 SDE HA1 H 1 . 1 1 5 5 DC H6 H 1 3.77229e+06 . . 50 . . . . . . . . . . 19661 1 155 . 1 1 6 6 SDE HA2 H 1 . 1 1 5 5 DC H5 H 1 7.94223e+06 . . 50 . . . . . . . . . . 19661 1 156 . 1 1 6 6 SDE HA2 H 1 . 1 1 5 5 DC H6 H 1 1.50522e+06 . . 10 . . . . . . . . . . 19661 1 157 . 1 1 6 6 SDE HB H 1 . 1 1 5 5 DC H5 H 1 1.08397e+06 . . 10 . . . . . . . . . . 19661 1 158 . 1 1 6 6 SDE HG H 1 . 1 1 5 5 DC H5 H 1 1.24000e+06 . . 50 . . . . . . . . . . 19661 1 159 . 1 1 6 6 SDE HG H 1 . 1 1 5 5 DC H6 H 1 2.22000e+05 . . 50 . . . . . . . . . . 19661 1 160 . 1 1 6 6 SDE HD1 H 1 . 1 1 5 5 DC H6 H 1 2.71000e+05 . . 50 . . . . . . . . . . 19661 1 161 . 1 1 6 6 SDE HD2 H 1 . 1 1 5 5 DC H6 H 1 2.33000e+05 . . 50 . . . . . . . . . . 19661 1 162 . 1 1 6 6 SDE HD1 H 1 . 1 1 6 6 SDE H2 H 1 534287 . . 10 . . . . . . . . . . 19661 1 163 . 1 1 7 7 DA H1' H 1 . 1 1 8 8 DG H8 H 1 5.76253e+06 . . 40 . . . . . . . . . . 19661 1 164 . 1 1 7 7 DA H2'1 H 1 . 1 1 7 7 DA H8 H 1 2.92763e+07 . . 50 . . . . . . . . . . 19661 1 165 . 1 1 7 7 DA H2'2 H 1 . 1 1 7 7 DA H1' H 1 2.97041e+07 . . 50 . . . . . . . . . . 19661 1 166 . 1 1 7 7 DA H3' H 1 . 1 1 7 7 DA H1' H 1 6.21986e+06 . . 50 . . . . . . . . . . 19661 1 167 . 1 1 8 8 DG H1' H 1 . 1 1 8 8 DG H8 H 1 5.2896e+06 . . 10 . . . . . . . . . . 19661 1 168 . 1 1 8 8 DG H1' H 1 . 1 1 9 9 DA H8 H 1 6.81171e+06 . . 10 . . . . . . . . . . 19661 1 169 . 1 1 8 8 DG H2'1 H 1 . 1 1 8 8 DG H1' H 1 1.55243e+07 . . 40 . . . . . . . . . . 19661 1 170 . 1 1 8 8 DG H2'1 H 1 . 1 1 9 9 DA H8 H 1 6.57442e+06 . . 50 . . . . . . . . . . 19661 1 171 . 1 1 8 8 DG H3' H 1 . 1 1 8 8 DG H1' H 1 6.32642e+06 . . 10 . . . . . . . . . . 19661 1 172 . 1 1 8 8 DG H3' H 1 . 1 1 9 9 DA H8 H 1 1.48657e+06 . . 40 . . . . . . . . . . 19661 1 173 . 1 1 8 8 DG H8 H 1 . 1 1 7 7 DA H8 H 1 1.68777e+06 . . 10 . . . . . . . . . . 19661 1 174 . 1 1 8 8 DG H8 H 1 . 1 1 9 9 DA H8 H 1 1.71015e+06 . . 10 . . . . . . . . . . 19661 1 175 . 1 1 9 9 DA H1' H 1 . 1 1 9 9 DA H8 H 1 6.41742e+06 . . 40 . . . . . . . . . . 19661 1 176 . 1 1 9 9 DA H1' H 1 . 1 1 10 10 DA H8 H 1 6.21046e+06 . . 40 . . . . . . . . . . 19661 1 177 . 1 1 9 9 DA H2'2 H 1 . 1 1 9 9 DA H1' H 1 2.47075e+07 . . 10 . . . . . . . . . . 19661 1 178 . 1 1 9 9 DA H2'2 H 1 . 1 1 9 9 DA H8 H 1 1.52785e+07 . . 50 . . . . . . . . . . 19661 1 179 . 1 1 9 9 DA H3' H 1 . 1 1 9 9 DA H1' H 1 6.39748e+06 . . 10 . . . . . . . . . . 19661 1 180 . 1 1 9 9 DA H3' H 1 . 1 1 9 9 DA H8 H 1 5.89446e+06 . . 50 . . . . . . . . . . 19661 1 181 . 1 1 10 10 DA H1' H 1 . 1 1 10 10 DA H8 H 1 6.77833e+06 . . 20 . . . . . . . . . . 19661 1 182 . 1 1 10 10 DA H2'2 H 1 . 1 1 10 10 DA H1' H 1 3.48254e+07 . . 50 . . . . . . . . . . 19661 1 183 . 1 1 10 10 DA H2'2 H 1 . 1 1 11 11 DG H8 H 1 1.1642e+07 . . 10 . . . . . . . . . . 19661 1 184 . 1 1 10 10 DA H3' H 1 . 1 1 10 10 DA H1' H 1 5.31173e+06 . . 10 . . . . . . . . . . 19661 1 185 . 1 1 10 10 DA H3' H 1 . 1 1 11 11 DG H8 H 1 2.52333e+06 . . 20 . . . . . . . . . . 19661 1 186 . 1 1 11 11 DG H2'1 H 1 . 1 1 11 11 DG H3' H 1 1.86368e+07 . . 40 . . . . . . . . . . 19661 1 187 . 1 1 11 11 DG H2'2 H 1 . 1 1 11 11 DG H3' H 1 2.62408e+07 . . 40 . . . . . . . . . . 19661 1 188 . 1 1 11 11 DG H3' H 1 . 1 1 11 11 DG H1' H 1 5.47191e+06 . . 10 . . . . . . . . . . 19661 1 189 . 1 1 11 11 DG H8 H 1 . 1 1 10 10 DA H8 H 1 2.07639e+06 . . 10 . . . . . . . . . . 19661 1 190 . 2 2 6 6 DT H71 H 1 . 2 2 6 6 DT H1' H 1 1.929e+06 . . 10 . . . . . . . . . . 19661 1 191 . 2 2 6 6 DT H71 H 1 . 1 1 6 6 SDE HG H 1 4.1289e+06 . . 50 . . . . . . . . . . 19661 1 192 . 2 2 7 7 DG H1' H 1 . 1 1 6 6 SDE H2 H 1 1.0200e+06 . . 10 . . . . . . . . . . 19661 1 193 . 2 2 9 9 DC H1' H 1 . 1 1 4 4 DA H2 H 1 3.0505e+06 . . 10 . . . . . . . . . . 19661 1 194 . 1 1 4 4 DA H1' H 1 . 1 1 4 4 DA H2 H 1 921770 . . 10 . . . . . . . . . . 19661 1 195 . 1 1 6 6 SDE H1' H 1 . 1 1 7 7 DA H8 H 1 3.64991e+06 . . 50 . . . . . . . . . . 19661 1 196 . 1 1 6 6 SDE H2'2 H 1 . 1 1 7 7 DA H8 H 1 9.13613e+06 . . 50 . . . . . . . . . . 19661 1 197 . 1 1 6 6 SDE H3' H 1 . 1 1 7 7 DA H8 H 1 6.57466e+06 . . 50 . . . . . . . . . . 19661 1 198 . 1 1 6 6 SDE HA1 H 1 . 1 1 6 6 SDE H2 H 1 495970 . . 50 . . . . . . . . . . 19661 1 199 . 1 1 6 6 SDE HD1 H 1 . 1 1 7 7 DA H2 H 1 936930 . . 10 . . . . . . . . . . 19661 1 200 . 1 1 6 6 SDE HG H 1 . 1 1 6 6 SDE H2 H 1 579300 . . 10 . . . . . . . . . . 19661 1 201 . 1 1 7 7 DA H1' H 1 . 1 1 6 6 SDE H2 H 1 476630 . . 50 . . . . . . . . . . 19661 1 202 . 1 1 8 8 DG H1' H 1 . 1 1 7 7 DA H2 H 1 412370 . . 10 . . . . . . . . . . 19661 1 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