data_5739 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5739 _Entry.Title ; Mispairing of the Deoxycytosine with Deoxyadenosine 5' to the 8, 9-Dihydro-8-(N7-guanyl)-9-Hydroxy-Aflatoxin B1 Adduct : Structural study based on NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-03-14 _Entry.Accession_date 2003-03-14 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 M. Stone . P. . 5739 2 I. Giri . . . 5739 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 5739 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 189 5739 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2003-08-08 . original author 'original release' 5739 1 . . 2010-07-16 . update BMRB 'update DNA residue label to two-letter code' 5739 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1N1N 'BMRB Entry Tracking System' 5739 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5739 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22680616 _Citation.DOI . _Citation.PubMed_ID 12795597 _Citation.Full_citation . _Citation.Title ; Wobble dC.dA Pairing 5' to the Cationic Guanine N7 8,9-Dihydro-8-(N7-guanyl)-9-Hydroxyaflatoxin B1 Adduct: Implications for Nontargeted AFB1 Mutagenesis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 23 _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 7023 _Citation.Page_last 7034 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 I. Giri . . . 5739 1 2 M. Stone . P. . 5739 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID "Aflatoxin B1 adduct 5' to AC mismatch" 5739 1 'Major conformation' 5739 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DEOXYRIBONUCLEIC_ACID _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DEOXYRIBONUCLEIC_ACID _Assembly.Entry_ID 5739 _Assembly.ID 1 _Assembly.Name 5'-D(*AP*CP*AP*TP*CP*XP*AP*TP*CP*T)-3' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 5739 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'DEOXYRIBONUCLEIC ACID chain A' 1 $DEOXYRIBONUCLEIC_ACID_A . . . native . . . . . 5739 1 2 'DEOXYRIBONUCLEIC ACID chain B' 2 $DEOXYRIBONUCLEIC_ACID_B . . . native . . . . . 5739 1 3 'AFLATOXIN B1' 3 $AFN . . . native . . . . . 5739 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1N1N . . . . . . 5739 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 5'-D(*AP*CP*AP*TP*CP*XP*AP*TP*CP*T)-3' abbreviation 5739 1 5'-D(*AP*CP*AP*TP*CP*XP*AP*TP*CP*T)-3' system 5739 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DEOXYRIBONUCLEIC_ACID_A _Entity.Sf_category entity _Entity.Sf_framecode DEOXYRIBONUCLEIC_ACID_A _Entity.Entry_ID 5739 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-D(*AP*CP*AP*TP*CP*GP*AP*TP*CP*T)-3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ACATCGATCT _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 5'-D(*AP*CP*AP*TP*CP*GP*AP*TP*CP*T)-3' common 5739 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DA . 5739 1 2 . DC . 5739 1 3 . DA . 5739 1 4 . DT . 5739 1 5 . DC . 5739 1 6 . DG . 5739 1 7 . DA . 5739 1 8 . DT . 5739 1 9 . DC . 5739 1 10 . DT . 5739 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 . DA 1 1 5739 1 . DC 2 2 5739 1 . DA 3 3 5739 1 . DT 4 4 5739 1 . DC 5 5 5739 1 . DG 6 6 5739 1 . DA 7 7 5739 1 . DT 8 8 5739 1 . DC 9 9 5739 1 . DT 10 10 5739 1 stop_ save_ save_DEOXYRIBONUCLEIC_ACID_B _Entity.Sf_category entity _Entity.Sf_framecode DEOXYRIBONUCLEIC_ACID_B _Entity.Entry_ID 5739 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 5'-D(*AP*GP*AP*TP*CP*AP*AP*TP*GP*T)-3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code AGATCAATGT _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 5'-D(*AP*GP*AP*TP*CP*AP*AP*TP*GP*T)-3' common 5739 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DA . 5739 2 2 . DG . 5739 2 3 . DA . 5739 2 4 . DT . 5739 2 5 . DC . 5739 2 6 . DA . 5739 2 7 . DA . 5739 2 8 . DT . 5739 2 9 . DG . 5739 2 10 . DT . 5739 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 . DA 1 1 5739 2 . DG 2 2 5739 2 . DA 3 3 5739 2 . DT 4 4 5739 2 . DC 5 5 5739 2 . DA 6 6 5739 2 . DA 7 7 5739 2 . DT 8 8 5739 2 . DG 9 9 5739 2 . DT 10 10 5739 2 stop_ save_ save_AFN _Entity.Sf_category entity _Entity.Sf_framecode AFN _Entity.Entry_ID 5739 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name AFN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID AFN _Entity.Nonpolymer_comp_label $chem_comp_AFN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . AFN . 5739 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5739 _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 $DEOXYRIBONUCLEIC_ACID_A . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5739 1 2 2 $DEOXYRIBONUCLEIC_ACID_B . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5739 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 5739 _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 $DEOXYRIBONUCLEIC_ACID_A . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5739 1 2 2 $DEOXYRIBONUCLEIC_ACID_B . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5739 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AFN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AFN _Chem_comp.Entry_ID 5739 _Chem_comp.ID AFN _Chem_comp.Provenance . _Chem_comp.Name '8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code AFN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2003-01-03 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AFN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C17 H14 O7' _Chem_comp.Formula_weight 330.289 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1N1N _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 16 09:56:48 2011 ; _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 COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C(COC5O2)O SMILES 'OpenEye OEToolkits' 1.5.0 5739 AFN COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5[C@H](CO[C@@H]5O2)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5739 AFN COc1cc2O[C@H]3OC[C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14 SMILES_CANONICAL CACTVS 3.341 5739 AFN COc1cc2O[CH]3OC[CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14 SMILES CACTVS 3.341 5739 AFN GACWFTLPANAFAK-GVLSTKRJSA-N InChIKey InChI 1.03 5739 AFN InChI=1S/C17H14O7/c1-21-9-4-10-14(13-8(19)5-22-17(13)23-10)15-12(9)6-2-3-7(18)11(6)16(20)24-15/h4,8,13,17,19H,2-3,5H2,1H3/t8-,13-,17+/m0/s1 InChI InChI 1.03 5739 AFN O=C5C=4C(=O)Oc3c1c(OC2OCC(O)C12)cc(OC)c3C=4CC5 SMILES ACDLabs 10.04 5739 AFN 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 (6aR,9R,9aR)-9-hydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione 'SYSTEMATIC NAME' ACDLabs 10.04 5739 AFN 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 C8A . C8A . . C . . N 0 . . . . no no . . . . -55.044 . 9.716 . -58.038 . -0.685 -1.069 -4.295 1 . 5739 AFN C9 . C9 . . C . . R 0 . . . . no no . . . . -55.521 . 10.870 . -57.138 . -1.446 -0.696 -3.004 2 . 5739 AFN O9 . O9 . . O . . N 0 . . . . no no . . . . -56.212 . 11.832 . -57.895 . -2.836 -0.512 -3.278 3 . 5739 AFN C9A . C9A . . C . . R 0 . . . . no no . . . . -54.244 . 11.485 . -56.601 . -0.795 0.648 -2.543 4 . 5739 AFN C9B . C9B . . C . . N 0 . . . . yes no . . . . -53.621 . 10.731 . -55.479 . 0.055 0.411 -1.312 5 . 5739 AFN O7 . O7 . . O . . N 0 . . . . no no . . . . -53.920 . 10.317 . -58.672 . -0.176 0.184 -4.799 6 . 5739 AFN C6A . C6A . . C . . R 0 . . . . no no . . . . -53.272 . 11.212 . -57.766 . 0.284 0.905 -3.636 7 . 5739 AFN O6A . O6A . . O . . N 0 . . . . no no . . . . -52.120 . 10.583 . -57.203 . 1.435 0.230 -3.104 8 . 5739 AFN C5A . C5A . . C . . N 0 . . . . yes no . . . . -52.440 . 10.241 . -55.915 . 1.357 0.190 -1.747 9 . 5739 AFN C5B . C5B . . C . . N 0 . . . . yes no . . . . -51.739 . 9.324 . -55.132 . 2.371 -0.034 -0.811 10 . 5739 AFN C4B . C4B . . C . . N 0 . . . . yes no . . . . -52.294 . 8.906 . -53.916 . 2.086 -0.062 0.537 11 . 5739 AFN O4 . O4 . . O . . N 0 . . . . no no . . . . -51.615 . 8.010 . -53.186 . 3.078 -0.267 1.439 12 . 5739 AFN CM . CM . . C . . N 0 . . . . no no . . . . -50.421 . 8.413 . -52.551 . 4.288 -0.418 0.695 13 . 5739 AFN C4A . C4A . . C . . N 0 . . . . yes no . . . . -53.550 . 9.420 . -53.474 . 0.763 0.117 0.973 14 . 5739 AFN C10 . C10 . . C . . N 0 . . . . yes no . . . . -54.178 . 10.365 . -54.273 . -0.261 0.386 0.031 15 . 5739 AFN O10 . O10 . . O . . N 0 . . . . yes no . . . . -55.400 . 10.879 . -53.908 . -1.529 0.638 0.438 16 . 5739 AFN C11 . C11 . . C . . N 0 . . . . yes no . . . . -56.064 . 10.500 . -52.728 . -1.978 0.151 1.626 17 . 5739 AFN O11 . O11 . . O . . N 0 . . . . no no . . . . -57.144 . 11.039 . -52.501 . -3.138 -0.173 1.803 18 . 5739 AFN C12 . C12 . . C . . N 0 . . . . yes no . . . . -55.403 . 9.516 . -51.932 . -0.956 0.046 2.687 19 . 5739 AFN C3A . C3A . . C . . N 0 . . . . yes no . . . . -54.192 . 8.998 . -52.318 . 0.398 0.019 2.328 20 . 5739 AFN C3 . C3 . . C . . N 0 . . . . no no . . . . -53.742 . 7.929 . -51.363 . 1.240 -0.102 3.557 21 . 5739 AFN C2A . C2A . . C . . N 0 . . . . no no . . . . -54.819 . 7.906 . -50.288 . 0.258 -0.139 4.743 22 . 5739 AFN C1 . C1 . . C . . N 0 . . . . no no . . . . -55.879 . 8.927 . -50.721 . -1.118 -0.039 4.121 23 . 5739 AFN O1 . O1 . . O . . N 0 . . . . no no . . . . -56.914 . 9.109 . -50.083 . -2.173 -0.032 4.721 24 . 5739 AFN H8A2 . H8A2 . . H . . N 0 . . . . no no . . . . -54.841 . 8.751 . -57.515 . 0.135 -1.749 -4.069 25 . 5739 AFN H8A . H8A . . H . . N 0 . . . . no no . . . . -55.834 . 9.457 . -58.743 . -1.365 -1.521 -5.019 26 . 5739 AFN H9 . H9 . . H . . N 0 . . . . no no . . . . -56.153 . 10.539 . -56.336 . -1.306 -1.465 -2.244 27 . 5739 AFN HO9 . HO9 . . H . . N 0 . . . . no no . . . . -56.601 . 11.390 . -58.647 . -3.170 -1.356 -3.609 28 . 5739 AFN H9A . H9A . . H . . N 0 . . . . no no . . . . -54.352 . 12.540 . -56.360 . -1.516 1.459 -2.432 29 . 5739 AFN H6A . H6A . . H . . N 0 . . . . no no . . . . -52.993 . 12.129 . -58.286 . 0.459 1.963 -3.830 30 . 5739 AFN H5B . H5B . . H . . N 0 . . . . no no . . . . -50.818 . 8.898 . -55.479 . 3.386 -0.187 -1.147 31 . 5739 AFN HM1 . HM1 . . H . . N 0 . . . . no no . . . . -49.983 . 7.567 . -52.025 . 5.118 -0.586 1.381 32 . 5739 AFN HM2 . HM2 . . H . . N 0 . . . . no no . . . . -50.646 . 9.209 . -51.843 . 4.196 -1.269 0.020 33 . 5739 AFN HM3 . HM3 . . H . . N 0 . . . . no no . . . . -49.713 . 8.784 . -53.293 . 4.473 0.486 0.115 34 . 5739 AFN H31 . H31 . . H . . N 0 . . . . no no . . . . -52.779 . 8.176 . -50.917 . 1.903 0.759 3.645 35 . 5739 AFN H32 . H32 . . H . . N 0 . . . . no no . . . . -53.698 . 6.962 . -51.868 . 1.823 -1.022 3.523 36 . 5739 AFN H2A1 . H2A1 . . H . . N 0 . . . . no no . . . . -54.378 . 8.191 . -49.335 . 0.436 0.706 5.407 37 . 5739 AFN H2A2 . H2A2 . . H . . N 0 . . . . no no . . . . -55.265 . 6.915 . -50.208 . 0.360 -1.077 5.288 38 . 5739 AFN 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 C8A C9 no N 1 . 5739 AFN 2 . SING C8A O7 no N 2 . 5739 AFN 3 . SING C8A H8A2 no N 3 . 5739 AFN 4 . SING C8A H8A no N 4 . 5739 AFN 5 . SING C9 O9 no N 5 . 5739 AFN 6 . SING C9 C9A no N 6 . 5739 AFN 7 . SING C9 H9 no N 7 . 5739 AFN 8 . SING O9 HO9 no N 8 . 5739 AFN 9 . SING C9A C9B no N 9 . 5739 AFN 10 . SING C9A C6A no N 10 . 5739 AFN 11 . SING C9A H9A no N 11 . 5739 AFN 12 . DOUB C9B C5A yes N 12 . 5739 AFN 13 . SING C9B C10 yes N 13 . 5739 AFN 14 . SING O7 C6A no N 14 . 5739 AFN 15 . SING C6A O6A no N 15 . 5739 AFN 16 . SING C6A H6A no N 16 . 5739 AFN 17 . SING O6A C5A no N 17 . 5739 AFN 18 . SING C5A C5B yes N 18 . 5739 AFN 19 . DOUB C5B C4B yes N 19 . 5739 AFN 20 . SING C5B H5B no N 20 . 5739 AFN 21 . SING C4B O4 no N 21 . 5739 AFN 22 . SING C4B C4A yes N 22 . 5739 AFN 23 . SING O4 CM no N 23 . 5739 AFN 24 . SING CM HM1 no N 24 . 5739 AFN 25 . SING CM HM2 no N 25 . 5739 AFN 26 . SING CM HM3 no N 26 . 5739 AFN 27 . DOUB C4A C10 yes N 27 . 5739 AFN 28 . SING C4A C3A yes N 28 . 5739 AFN 29 . SING C10 O10 yes N 29 . 5739 AFN 30 . SING O10 C11 yes N 30 . 5739 AFN 31 . DOUB C11 O11 no N 31 . 5739 AFN 32 . SING C11 C12 yes N 32 . 5739 AFN 33 . DOUB C12 C3A yes N 33 . 5739 AFN 34 . SING C12 C1 no N 34 . 5739 AFN 35 . SING C3A C3 no N 35 . 5739 AFN 36 . SING C3 C2A no N 36 . 5739 AFN 37 . SING C3 H31 no N 37 . 5739 AFN 38 . SING C3 H32 no N 38 . 5739 AFN 39 . SING C2A C1 no N 39 . 5739 AFN 40 . SING C2A H2A1 no N 40 . 5739 AFN 41 . SING C2A H2A2 no N 41 . 5739 AFN 42 . DOUB C1 O1 no N 42 . 5739 AFN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5739 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 5'-D(*AP*CP*AP*TP*CP*GP*AP*TP*CP*T)-3' . . . 1 $DEOXYRIBONUCLEIC_ACID_A . . . . . . . . . . 5739 1 2 5'-D(*AP*GP*AP*TP*CP*AP*AP*TP*GP*T)-3' . . . 2 $DEOXYRIBONUCLEIC_ACID_B . . . . . . . . . . 5739 1 3 'sodium phosphate' . . . . . . . 0.01 . . M . . . . 5739 1 4 NaCl . . . . . . . 0.1 . . M . . . . 5739 1 5 Na2EDTA . . . . . . . 0.05 . . mM . . . . 5739 1 6 D2O . . . . . . . 99.96 . . % . . . . 5739 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5739 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 5'-D(*AP*CP*AP*TP*CP*GP*AP*TP*CP*T)-3' . . . 1 $DEOXYRIBONUCLEIC_ACID_A . . . . . . . . . . 5739 2 2 5'-D(*AP*GP*AP*TP*CP*AP*AP*TP*GP*T)-3' . . . 2 $DEOXYRIBONUCLEIC_ACID_B . . . . . . . . . . 5739 2 3 'sodium phosphate' . . . . . . . 0.01 . . M . . . . 5739 2 4 NaCl . . . . . . . 0.1 . . M . . . . 5739 2 5 Na2EDTA . . . . . . . 0.05 . . mM . . . . 5739 2 6 D2O . . . . . . . 10 . . % . . . . 5739 2 7 H2O . . . . . . . 90 . . % . . . . 5739 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5739 _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' 0.11 . M 5739 1 pH 7.2 . n/a 5739 1 pressure 1 . atm 5739 1 temperature 278 . K 5739 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 5739 _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' 0.11 . M 5739 2 pH 6.7 . n/a 5739 2 pressure 1 . atm 5739 2 temperature 278 . K 5739 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5739 _Software.ID 1 _Software.Name X-PLOR _Software.Version 6.5 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5739 1 stop_ save_ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 5739 _Software.ID 2 _Software.Name InsightII _Software.Version 2000 _Software.Details 'Accelaris Inc' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5739 2 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5739 _Software.ID 3 _Software.Name FELIX _Software.Version '97, 2000' _Software.Details 'Accelaris INC' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5739 3 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 5739 _Software.ID 4 _Software.Name MARDIGRAS _Software.Version '5.2, 6.2' _Software.Details 'Borgias, B. A., & James, T. L.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 5739 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 5739 _Software.ID 5 _Software.Name AMBER _Software.Version 6.0 _Software.Details Case loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5739 5 stop_ save_ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5739 _Software.ID 6 _Software.Name xwinnmr _Software.Version 3 _Software.Details 'Bruker Inc' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5739 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5739 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5739 _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 NMR_spectrometer Bruker AVANCE . 800 . . . 5739 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 5739 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5739 1 2 DQF-COSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5739 1 3 P-COSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5739 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5739 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5739 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5739 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name P-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5739 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 . . . . . . ppm . . . . . . . . . . . . . 5739 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5739 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5739 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 DA H8 H 1 8.18 . . 1 . . . . . . . . 5739 1 2 . 1 1 1 1 DA H2 H 1 7.85 . . 1 . . . . . . . . 5739 1 3 . 1 1 1 1 DA H1' H 1 6.13 . . 1 . . . . . . . . 5739 1 4 . 1 1 1 1 DA H2' H 1 2.61 . . 1 . . . . . . . . 5739 1 5 . 1 1 1 1 DA H2'' H 1 2.78 . . 1 . . . . . . . . 5739 1 6 . 1 1 1 1 DA H3' H 1 4.8 . . 1 . . . . . . . . 5739 1 7 . 1 1 1 1 DA H4' H 1 4.23 . . 1 . . . . . . . . 5739 1 8 . 1 1 1 1 DA H5' H 1 3.71 . . 1 . . . . . . . . 5739 1 9 . 1 1 1 1 DA H5'' H 1 3.71 . . 1 . . . . . . . . 5739 1 10 . 1 1 2 2 DC H6 H 1 7.38 . . 1 . . . . . . . . 5739 1 11 . 1 1 2 2 DC H5 H 1 5.33 . . 1 . . . . . . . . 5739 1 12 . 1 1 2 2 DC H1' H 1 5.34 . . 1 . . . . . . . . 5739 1 13 . 1 1 2 2 DC H2' H 1 2.12 . . 1 . . . . . . . . 5739 1 14 . 1 1 2 2 DC H2'' H 1 2.38 . . 1 . . . . . . . . 5739 1 15 . 1 1 2 2 DC H3' H 1 4.81 . . 1 . . . . . . . . 5739 1 16 . 1 1 2 2 DC H4' H 1 4.16 . . 1 . . . . . . . . 5739 1 17 . 1 1 2 2 DC H5' H 1 4.10 . . 1 . . . . . . . . 5739 1 18 . 1 1 2 2 DC H5'' H 1 3.7 . . 1 . . . . . . . . 5739 1 19 . 1 1 2 2 DC H41 H 1 8.27 . . 2 . . . . . . . . 5739 1 20 . 1 1 2 2 DC H42 H 1 6.76 . . 2 . . . . . . . . 5739 1 21 . 1 1 3 3 DA H8 H 1 8.28 . . 1 . . . . . . . . 5739 1 22 . 1 1 3 3 DA H2 H 1 7.66 . . 1 . . . . . . . . 5739 1 23 . 1 1 3 3 DA H1' H 1 6.25 . . 1 . . . . . . . . 5739 1 24 . 1 1 3 3 DA H2' H 1 2.63 . . 1 . . . . . . . . 5739 1 25 . 1 1 3 3 DA H2'' H 1 2.88 . . 1 . . . . . . . . 5739 1 26 . 1 1 3 3 DA H3' H 1 5.01 . . 1 . . . . . . . . 5739 1 27 . 1 1 3 3 DA H4' H 1 4.4 . . 1 . . . . . . . . 5739 1 28 . 1 1 3 3 DA H5' H 1 4.14 . . 1 . . . . . . . . 5739 1 29 . 1 1 3 3 DA H5'' H 1 4.05 . . 1 . . . . . . . . 5739 1 30 . 1 1 4 4 DT H6 H 1 6.73 . . 1 . . . . . . . . 5739 1 31 . 1 1 4 4 DT H1' H 1 5.89 . . 1 . . . . . . . . 5739 1 32 . 1 1 4 4 DT H2' H 1 1.62 . . 1 . . . . . . . . 5739 1 33 . 1 1 4 4 DT H2'' H 1 2.18 . . 1 . . . . . . . . 5739 1 34 . 1 1 4 4 DT H3' H 1 4.8 . . 1 . . . . . . . . 5739 1 35 . 1 1 4 4 DT H71 H 1 1.36 . . 1 . . . . . . . . 5739 1 36 . 1 1 4 4 DT H72 H 1 1.36 . . 1 . . . . . . . . 5739 1 37 . 1 1 4 4 DT H73 H 1 1.36 . . 1 . . . . . . . . 5739 1 38 . 1 1 4 4 DT H5' H 1 4.11 . . 1 . . . . . . . . 5739 1 39 . 1 1 4 4 DT H3 H 1 13.51 . . 1 . . . . . . . . 5739 1 40 . 1 1 5 5 DC H6 H 1 7.9 . . 1 . . . . . . . . 5739 1 41 . 1 1 5 5 DC H5 H 1 6.02 . . 1 . . . . . . . . 5739 1 42 . 1 1 5 5 DC H1' H 1 5.89 . . 1 . . . . . . . . 5739 1 43 . 1 1 5 5 DC H2' H 1 2.47 . . 1 . . . . . . . . 5739 1 44 . 1 1 5 5 DC H2'' H 1 2.47 . . 1 . . . . . . . . 5739 1 45 . 1 1 5 5 DC H3' H 1 4.8 . . 1 . . . . . . . . 5739 1 46 . 1 1 5 5 DC H4' H 1 4.31 . . 1 . . . . . . . . 5739 1 47 . 1 1 5 5 DC H5' H 1 4.05 . . 1 . . . . . . . . 5739 1 48 . 1 1 5 5 DC H5'' H 1 4.12 . . 1 . . . . . . . . 5739 1 49 . 1 1 5 5 DC H41 H 1 8.5 . . 1 . . . . . . . . 5739 1 50 . 1 1 6 6 DG H8 H 1 9.31 . . 1 . . . . . . . . 5739 1 51 . 1 1 6 6 DG H1' H 1 5.51 . . 1 . . . . . . . . 5739 1 52 . 1 1 6 6 DG H2' H 1 2.46 . . 1 . . . . . . . . 5739 1 53 . 1 1 6 6 DG H2'' H 1 2.72 . . 1 . . . . . . . . 5739 1 54 . 1 1 6 6 DG H3' H 1 4.87 . . 1 . . . . . . . . 5739 1 55 . 1 1 6 6 DG H4' H 1 4.44 . . 1 . . . . . . . . 5739 1 56 . 1 1 6 6 DG H5' H 1 4.06 . . 1 . . . . . . . . 5739 1 57 . 1 1 6 6 DG H5'' H 1 4.19 . . 1 . . . . . . . . 5739 1 58 . 1 1 7 7 DA H8 H 1 8.24 . . 1 . . . . . . . . 5739 1 59 . 1 1 7 7 DA H2 H 1 7.89 . . 1 . . . . . . . . 5739 1 60 . 1 1 7 7 DA H1' H 1 6.24 . . 1 . . . . . . . . 5739 1 61 . 1 1 7 7 DA H2' H 1 2.63 . . 1 . . . . . . . . 5739 1 62 . 1 1 7 7 DA H2'' H 1 2.9 . . 1 . . . . . . . . 5739 1 63 . 1 1 7 7 DA H3' H 1 4.86 . . 1 . . . . . . . . 5739 1 64 . 1 1 7 7 DA H4' H 1 4.42 . . 1 . . . . . . . . 5739 1 65 . 1 1 7 7 DA H5' H 1 4.16 . . 1 . . . . . . . . 5739 1 66 . 1 1 7 7 DA H5'' H 1 4.00 . . 1 . . . . . . . . 5739 1 67 . 1 1 8 8 DT H6 H 1 7.19 . . 1 . . . . . . . . 5739 1 68 . 1 1 8 8 DT H1' H 1 5.92 . . 1 . . . . . . . . 5739 1 69 . 1 1 8 8 DT H2' H 1 2.05 . . 1 . . . . . . . . 5739 1 70 . 1 1 8 8 DT H2'' H 1 2.43 . . 1 . . . . . . . . 5739 1 71 . 1 1 8 8 DT H3' H 1 4.83 . . 1 . . . . . . . . 5739 1 72 . 1 1 8 8 DT H4' H 1 4.28 . . 1 . . . . . . . . 5739 1 73 . 1 1 8 8 DT H71 H 1 1.25 . . 1 . . . . . . . . 5739 1 74 . 1 1 8 8 DT H72 H 1 1.25 . . 1 . . . . . . . . 5739 1 75 . 1 1 8 8 DT H73 H 1 1.25 . . 1 . . . . . . . . 5739 1 76 . 1 1 8 8 DT H5' H 1 4.12 . . 1 . . . . . . . . 5739 1 77 . 1 1 8 8 DT H3 H 1 13.59 . . 1 . . . . . . . . 5739 1 78 . 1 1 9 9 DC H6 H 1 7.59 . . 1 . . . . . . . . 5739 1 79 . 1 1 9 9 DC H5 H 1 5.58 . . 1 . . . . . . . . 5739 1 80 . 1 1 9 9 DC H1' H 1 6.04 . . 1 . . . . . . . . 5739 1 81 . 1 1 9 9 DC H2' H 1 2.19 . . 1 . . . . . . . . 5739 1 82 . 1 1 9 9 DC H2'' H 1 2.46 . . 1 . . . . . . . . 5739 1 83 . 1 1 9 9 DC H3' H 1 4.76 . . 1 . . . . . . . . 5739 1 84 . 1 1 9 9 DC H4' H 1 4.17 . . 1 . . . . . . . . 5739 1 85 . 1 1 9 9 DC H5' H 1 4.07 . . 1 . . . . . . . . 5739 1 86 . 1 1 9 9 DC H5'' H 1 4.03 . . 1 . . . . . . . . 5739 1 87 . 1 1 9 9 DC H41 H 1 8.35 . . 2 . . . . . . . . 5739 1 88 . 1 1 9 9 DC H42 H 1 7.18 . . 2 . . . . . . . . 5739 1 89 . 1 1 10 10 DT H6 H 1 7.46 . . 1 . . . . . . . . 5739 1 90 . 1 1 10 10 DT H1' H 1 6.18 . . 1 . . . . . . . . 5739 1 91 . 1 1 10 10 DT H2' H 1 2.23 . . 1 . . . . . . . . 5739 1 92 . 1 1 10 10 DT H2'' H 1 2.23 . . 1 . . . . . . . . 5739 1 93 . 1 1 10 10 DT H3' H 1 4.54 . . 1 . . . . . . . . 5739 1 94 . 1 1 10 10 DT H4' H 1 4.17 . . 1 . . . . . . . . 5739 1 95 . 1 1 10 10 DT H71 H 1 1.62 . . 1 . . . . . . . . 5739 1 96 . 1 1 10 10 DT H72 H 1 1.62 . . 1 . . . . . . . . 5739 1 97 . 1 1 10 10 DT H73 H 1 1.62 . . 1 . . . . . . . . 5739 1 98 . 1 1 10 10 DT H5' H 1 3.99 . . 1 . . . . . . . . 5739 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5739 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5739 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 DA H8 H 1 7.96 . . 1 . . . . . . . . 5739 2 2 . 2 2 1 1 DA H2 H 1 7.71 . . 1 . . . . . . . . 5739 2 3 . 2 2 1 1 DA H1' H 1 5.86 . . 1 . . . . . . . . 5739 2 4 . 2 2 1 1 DA H2' H 1 2.47 . . 1 . . . . . . . . 5739 2 5 . 2 2 1 1 DA H2'' H 1 2.63 . . 1 . . . . . . . . 5739 2 6 . 2 2 1 1 DA H3' H 1 4.79 . . 1 . . . . . . . . 5739 2 7 . 2 2 1 1 DA H4' H 1 4.19 . . 1 . . . . . . . . 5739 2 8 . 2 2 2 2 DG H8 H 1 7.78 . . 1 . . . . . . . . 5739 2 9 . 2 2 2 2 DG H1' H 1 5.51 . . 1 . . . . . . . . 5739 2 10 . 2 2 2 2 DG H2' H 1 2.69 . . 1 . . . . . . . . 5739 2 11 . 2 2 2 2 DG H2'' H 1 2.73 . . 1 . . . . . . . . 5739 2 12 . 2 2 2 2 DG H3' H 1 4.79 . . 1 . . . . . . . . 5739 2 13 . 2 2 2 2 DG H4' H 1 4.32 . . 1 . . . . . . . . 5739 2 14 . 2 2 2 2 DG H5' H 1 4.1 . . 1 . . . . . . . . 5739 2 15 . 2 2 2 2 DG H5'' H 1 3.63 . . 1 . . . . . . . . 5739 2 16 . 2 2 2 2 DG H1 H 1 12.60 . . 1 . . . . . . . . 5739 2 17 . 2 2 3 3 DA H8 H 1 8.14 . . 1 . . . . . . . . 5739 2 18 . 2 2 3 3 DA H2 H 1 7.89 . . 1 . . . . . . . . 5739 2 19 . 2 2 3 3 DA H1' H 1 6.23 . . 1 . . . . . . . . 5739 2 20 . 2 2 3 3 DA H2' H 1 2.59 . . 1 . . . . . . . . 5739 2 21 . 2 2 3 3 DA H2'' H 1 2.83 . . 1 . . . . . . . . 5739 2 22 . 2 2 3 3 DA H3' H 1 4.92 . . 1 . . . . . . . . 5739 2 23 . 2 2 3 3 DA H4' H 1 4.45 . . 1 . . . . . . . . 5739 2 24 . 2 2 3 3 DA H5' H 1 4.17 . . 1 . . . . . . . . 5739 2 25 . 2 2 3 3 DA H5'' H 1 4.2 . . 1 . . . . . . . . 5739 2 26 . 2 2 4 4 DT H6 H 1 7.18 . . 1 . . . . . . . . 5739 2 27 . 2 2 4 4 DT H1' H 1 5.89 . . 1 . . . . . . . . 5739 2 28 . 2 2 4 4 DT H2' H 1 1.93 . . 1 . . . . . . . . 5739 2 29 . 2 2 4 4 DT H2'' H 1 2.44 . . 1 . . . . . . . . 5739 2 30 . 2 2 4 4 DT H3' H 1 4.79 . . 1 . . . . . . . . 5739 2 31 . 2 2 4 4 DT H4' H 1 4.22 . . 1 . . . . . . . . 5739 2 32 . 2 2 4 4 DT H71 H 1 1.26 . . 1 . . . . . . . . 5739 2 33 . 2 2 4 4 DT H72 H 1 1.26 . . 1 . . . . . . . . 5739 2 34 . 2 2 4 4 DT H73 H 1 1.26 . . 1 . . . . . . . . 5739 2 35 . 2 2 4 4 DT H5' H 1 3.9 . . 1 . . . . . . . . 5739 2 36 . 2 2 4 4 DT H3 H 1 13.65 . . 1 . . . . . . . . 5739 2 37 . 2 2 5 5 DC H6 H 1 7.59 . . 1 . . . . . . . . 5739 2 38 . 2 2 5 5 DC H5 H 1 5.65 . . 1 . . . . . . . . 5739 2 39 . 2 2 5 5 DC H1' H 1 5.8 . . 1 . . . . . . . . 5739 2 40 . 2 2 5 5 DC H2' H 1 2.45 . . 1 . . . . . . . . 5739 2 41 . 2 2 5 5 DC H2'' H 1 2.33 . . 1 . . . . . . . . 5739 2 42 . 2 2 5 5 DC H3' H 1 4.81 . . 1 . . . . . . . . 5739 2 43 . 2 2 5 5 DC H4' H 1 4.4 . . 1 . . . . . . . . 5739 2 44 . 2 2 5 5 DC H5' H 1 3.92 . . 1 . . . . . . . . 5739 2 45 . 2 2 5 5 DC H5'' H 1 3.92 . . 1 . . . . . . . . 5739 2 46 . 2 2 6 6 DA H8 H 1 7.92 . . 1 . . . . . . . . 5739 2 47 . 2 2 6 6 DA H1' H 1 5.48 . . 1 . . . . . . . . 5739 2 48 . 2 2 6 6 DA H2' H 1 2.67 . . 1 . . . . . . . . 5739 2 49 . 2 2 6 6 DA H2'' H 1 2.75 . . 1 . . . . . . . . 5739 2 50 . 2 2 6 6 DA H3' H 1 4.89 . . 1 . . . . . . . . 5739 2 51 . 2 2 6 6 DA H4' H 1 4.29 . . 1 . . . . . . . . 5739 2 52 . 2 2 6 6 DA H5' H 1 4.05 . . 1 . . . . . . . . 5739 2 53 . 2 2 6 6 DA H5'' H 1 4.11 . . 1 . . . . . . . . 5739 2 54 . 2 2 7 7 DA H8 H 1 8.23 . . 1 . . . . . . . . 5739 2 55 . 2 2 7 7 DA H2 H 1 7.76 . . 1 . . . . . . . . 5739 2 56 . 2 2 7 7 DA H1' H 1 6.20 . . 1 . . . . . . . . 5739 2 57 . 2 2 7 7 DA H2' H 1 2.57 . . 1 . . . . . . . . 5739 2 58 . 2 2 7 7 DA H2'' H 1 2.85 . . 1 . . . . . . . . 5739 2 59 . 2 2 7 7 DA H3' H 1 4.8 . . 1 . . . . . . . . 5739 2 60 . 2 2 7 7 DA H4' H 1 4.43 . . 1 . . . . . . . . 5739 2 61 . 2 2 7 7 DA H5' H 1 3.90 . . 1 . . . . . . . . 5739 2 62 . 2 2 7 7 DA H5'' H 1 4.11 . . 1 . . . . . . . . 5739 2 63 . 2 2 8 8 DT H6 H 1 7.08 . . 1 . . . . . . . . 5739 2 64 . 2 2 8 8 DT H1' H 1 5.65 . . 1 . . . . . . . . 5739 2 65 . 2 2 8 8 DT H2' H 1 1.91 . . 1 . . . . . . . . 5739 2 66 . 2 2 8 8 DT H2'' H 1 2.27 . . 1 . . . . . . . . 5739 2 67 . 2 2 8 8 DT H3' H 1 4.81 . . 1 . . . . . . . . 5739 2 68 . 2 2 8 8 DT H4' H 1 4.26 . . 1 . . . . . . . . 5739 2 69 . 2 2 8 8 DT H3 H 1 13.52 . . 1 . . . . . . . . 5739 2 70 . 2 2 8 8 DT H5' H 1 4.11 . . 1 . . . . . . . . 5739 2 71 . 2 2 8 8 DT H71 H 1 1.27 . . 1 . . . . . . . . 5739 2 72 . 2 2 8 8 DT H72 H 1 1.27 . . 1 . . . . . . . . 5739 2 73 . 2 2 8 8 DT H73 H 1 1.27 . . 1 . . . . . . . . 5739 2 74 . 2 2 9 9 DG H8 H 1 7.85 . . 1 . . . . . . . . 5739 2 75 . 2 2 9 9 DG H1' H 1 5.96 . . 1 . . . . . . . . 5739 2 76 . 2 2 9 9 DG H2' H 1 2.56 . . 1 . . . . . . . . 5739 2 77 . 2 2 9 9 DG H2'' H 1 2.67 . . 1 . . . . . . . . 5739 2 78 . 2 2 9 9 DG H3' H 1 4.91 . . 1 . . . . . . . . 5739 2 79 . 2 2 9 9 DG H4' H 1 4.34 . . 1 . . . . . . . . 5739 2 80 . 2 2 9 9 DG H5' H 1 4.11 . . 1 . . . . . . . . 5739 2 81 . 2 2 9 9 DG H5'' H 1 4.09 . . 1 . . . . . . . . 5739 2 82 . 2 2 9 9 DG H1 H 1 12.53 . . 1 . . . . . . . . 5739 2 83 . 2 2 10 10 DT H6 H 1 7.27 . . 1 . . . . . . . . 5739 2 84 . 2 2 10 10 DT H1' H 1 6.15 . . 1 . . . . . . . . 5739 2 85 . 2 2 10 10 DT H2' H 1 2.18 . . 1 . . . . . . . . 5739 2 86 . 2 2 10 10 DT H2'' H 1 2.18 . . 1 . . . . . . . . 5739 2 87 . 2 2 10 10 DT H3' H 1 4.52 . . 1 . . . . . . . . 5739 2 88 . 2 2 10 10 DT H4' H 1 4.35 . . 1 . . . . . . . . 5739 2 89 . 2 2 10 10 DT H71 H 1 1.38 . . 1 . . . . . . . . 5739 2 90 . 2 2 10 10 DT H72 H 1 1.38 . . 1 . . . . . . . . 5739 2 91 . 2 2 10 10 DT H73 H 1 1.38 . . 1 . . . . . . . . 5739 2 92 . 2 2 10 10 DT H5' H 1 4.02 . . 1 . . . . . . . . 5739 2 93 . 2 2 10 10 DT H5'' H 1 3.61 . . 1 . . . . . . . . 5739 2 stop_ save_ save_chemical_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_3 _Assigned_chem_shift_list.Entry_ID 5739 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5739 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 3 3 1 1 AFN H8A H 1 6.26 . . 1 . . . . . . . . 5739 3 2 . 3 3 1 1 AFN H9 H 1 5.91 . . 1 . . . . . . . . 5739 3 3 . 3 3 1 1 AFN H6A H 1 6.63 . . 1 . . . . . . . . 5739 3 4 . 3 3 1 1 AFN H9A H 1 3.93 . . 1 . . . . . . . . 5739 3 5 . 3 3 1 1 AFN H5B H 1 6.06 . . 1 . . . . . . . . 5739 3 6 . 3 3 1 1 AFN HM1 H 1 3.63 . . 1 . . . . . . . . 5739 3 7 . 3 3 1 1 AFN HM2 H 1 3.63 . . 1 . . . . . . . . 5739 3 8 . 3 3 1 1 AFN HM3 H 1 3.63 . . 1 . . . . . . . . 5739 3 9 . 3 3 1 1 AFN H2A1 H 1 1.59 . . 1 . . . . . . . . 5739 3 10 . 3 3 1 1 AFN H2A2 H 1 2.05 . . 1 . . . . . . . . 5739 3 11 . 3 3 1 1 AFN H31 H 1 2.33 . . 1 . . . . . . . . 5739 3 12 . 3 3 1 1 AFN H32 H 1 2.45 . . 1 . . . . . . . . 5739 3 stop_ save_