data_6537 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6537 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'Designed Ligand Binds to (CAG)n Trinucleotide Repeats by Inducing Base Flipping' 'Structure analysis' 'The data from the entries that make up this study were used to determine the structure' 6537 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . 'NMR Structure' 6537 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6537 _Entry.Title ; Small Molecule Ligand Induces Nucleotide Flipping in (CAG)n Trinucleotide Repeats ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-03-07 _Entry.Accession_date 2005-03-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Kazuhiko Nakatani . . . 6537 2 Shinya Hagihara . . . 6537 3 Yuki Goto . . . 6537 4 Akio Kobori . . . 6537 5 Masaki Hagihara . . . 6537 6 Gosuke Hayashi . . . 6537 7 Motoki Kyo . . . 6537 8 Makoto Nomura . . . 6537 9 Masaki Mishima . . . 6537 10 Chojiro Kojima . . . 6537 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6537 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 196 6537 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-07-15 2005-03-07 update BMRB 'update DNA residue label to two-letter code' 6537 1 . . 2005-07-26 2005-03-07 original author 'original release' 6537 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 6537 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16407992 _Citation.Full_citation . _Citation.Title 'Small-molecule ligand induces nucleotide flipping in (CAG)(n) trinucleotide repeats.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 1 _Citation.Journal_issue 1 _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 39 _Citation.Page_last 43 _Citation.Year 2005 _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 Kazuhiko Nakatani . . . 6537 1 2 Shinya Hagihara . . . 6537 1 3 Yuki Goto . . . 6537 1 4 Akio Kobori . . . 6537 1 5 Masaki Hagihara . . . 6537 1 6 Gosuke Hayashi . . . 6537 1 7 Motoki Kyo . . . 6537 1 8 Makoto Nomura . . . 6537 1 9 Masaki Mishima . . . 6537 1 10 Chojiro Kojima . . . 6537 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6537 _Assembly.ID 1 _Assembly.Name 5'-d(CTAACAGAATG)-3'/5'-d(CATTCAGTTAG)-3'/Naphthyridine-Azaquinolone1/Naphthyridine-Azaquinolone2 _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 2 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _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_ _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 5'-d(CTAACAGAATG)-3' 1 $CTAACAGAATG . . no native no no . . . 6537 1 2 5'-d(CATTCAGTTAG)-3' 2 $CATTCAGTTAG . . no native no no . . . 6537 1 3 'Naphthyridine-Azaquinolone, 1' 3 $NAZ . . no native no no . . . 6537 1 4 'Naphthyridine-Azaquinolone, 2' 3 $NAZ . . no native no no . . . 6537 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CTAACAGAATG _Entity.Sf_category entity _Entity.Sf_framecode CTAACAGAATG _Entity.Entry_ID 6537 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-d(CTAACAGAATG)-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 CTAACAGAATG _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 . _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_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 DC . 6537 1 2 2 DT . 6537 1 3 3 DA . 6537 1 4 4 DA . 6537 1 5 5 DC . 6537 1 6 6 DA . 6537 1 7 7 DG . 6537 1 8 8 DA . 6537 1 9 9 DA . 6537 1 10 10 DT . 6537 1 11 11 DG . 6537 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 6537 1 . DT 2 2 6537 1 . DA 3 3 6537 1 . DA 4 4 6537 1 . DC 5 5 6537 1 . DA 6 6 6537 1 . DG 7 7 6537 1 . DA 8 8 6537 1 . DA 9 9 6537 1 . DT 10 10 6537 1 . DG 11 11 6537 1 stop_ save_ save_CATTCAGTTAG _Entity.Sf_category entity _Entity.Sf_framecode CATTCAGTTAG _Entity.Entry_ID 6537 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 5'-d(CATTCAGTTAG)-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 CATTCAGTTAG _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 . _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_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 . 6537 2 2 13 DA . 6537 2 3 14 DT . 6537 2 4 15 DT . 6537 2 5 16 DC . 6537 2 6 17 DA . 6537 2 7 18 DG . 6537 2 8 19 DT . 6537 2 9 20 DT . 6537 2 10 21 DA . 6537 2 11 22 DG . 6537 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 6537 2 . DA 2 2 6537 2 . DT 3 3 6537 2 . DT 4 4 6537 2 . DC 5 5 6537 2 . DA 6 6 6537 2 . DG 7 7 6537 2 . DT 8 8 6537 2 . DT 9 9 6537 2 . DA 10 10 6537 2 . DG 11 11 6537 2 stop_ save_ save_NAZ _Entity.Sf_category entity _Entity.Sf_framecode NAZ _Entity.Entry_ID 6537 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name NAZ _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 NAZ _Entity.Nonpolymer_comp_label $chem_comp_NAZ _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 . NAZ . 6537 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 6537 _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 $CTAACAGAATG . . . no . Synthesis . . Other 'Not applicable' Synthesis Synthesis . . . . . . . . . . . . . . . . . . . . . 6537 1 2 2 $CATTCAGTTAG . . . no . Synthesis . . Other 'Not applicable' Synthesis Synthesis . . . . . . . . . . . . . . . . . . . . . 6537 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 6537 _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 $CTAACAGAATG . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6537 1 2 2 $CATTCAGTTAG . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6537 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAZ _Chem_comp.Entry_ID 6537 _Chem_comp.ID NAZ _Chem_comp.Provenance . _Chem_comp.Name N~3~-{3-[(7-METHYL-1,8-NAPHTHYRIDIN-2-YL)AMINO]-3-OXOPROPYL}-N~1~-[(7-OXO-7,8-DIHYDRO-1,8-NAPHTHYRIDIN-2-YL)METHYL]-BETA-ALANINAMIDE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NAZ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2005-04-25 _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 NAZ _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 NAPHTYRIDINE-AZAQUINOLONE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C24 H25 N7 O3' _Chem_comp.Formula_weight 459.500 _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 1X26 _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 Tue Aug 2 15:23:51 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 BWINWCKASXYPFA-UHFFFAOYSA-N InChIKey InChI 1.03 6537 NAZ Cc1ccc2ccc(nc2n1)NC(=O)CCNCCC(=O)NCc3ccc4c(n3)NC(=O)C=C4 SMILES 'OpenEye OEToolkits' 1.5.0 6537 NAZ Cc1ccc2ccc(nc2n1)NC(=O)CCNCCC(=O)NCc3ccc4c(n3)NC(=O)C=C4 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6537 NAZ Cc1ccc2ccc(NC(=O)CCNCCC(=O)NCc3ccc4C=CC(=O)Nc4n3)nc2n1 SMILES CACTVS 3.341 6537 NAZ Cc1ccc2ccc(NC(=O)CCNCCC(=O)NCc3ccc4C=CC(=O)Nc4n3)nc2n1 SMILES_CANONICAL CACTVS 3.341 6537 NAZ InChI=1S/C24H25N7O3/c1-15-2-3-16-5-8-19(30-23(16)27-15)29-22(34)11-13-25-12-10-20(32)26-14-18-7-4-17-6-9-21(33)31-24(17)28-18/h2-9,25H,10-14H2,1H3,(H,26,32)(H,28,31,33)(H,27,29,30,34) InChI InChI 1.03 6537 NAZ O=C(Nc1nc2nc(ccc2cc1)C)CCNCCC(=O)NCc4nc3c(C=CC(=O)N3)cc4 SMILES ACDLabs 10.04 6537 NAZ 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 '3-({3-[(7-methyl-1,8-naphthyridin-2-yl)amino]-3-oxopropyl}amino)-N-[(7-oxo-7,8-dihydro-1,8-naphthyridin-2-yl)methyl]propanamide (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 10.04 6537 NAZ 3-[[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]-3-oxo-propyl]amino]-N-[(7-oxo-8H-1,8-naphthyridin-2-yl)methyl]propanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6537 NAZ stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . no no . . . . -1.831 . 0.893 . 2.918 . -5.005 1.597 0.267 1 . 6537 NAZ O2 . O2 . . O . . N 0 . . . . no no . . . . -3.594 . 2.895 . 2.265 . -2.324 1.752 0.039 2 . 6537 NAZ C3 . C3 . . C . . N 0 . . . . no no . . . . -2.299 . 5.235 . 3.900 . -0.378 -0.037 0.259 3 . 6537 NAZ N4 . N4 . . N . . N 0 . . . . no no . . . . -2.547 . 5.780 . 2.550 . 0.541 -1.171 0.421 4 . 6537 NAZ C5 . C5 . . C . . N 0 . . . . no no . . . . -1.456 . 6.444 . 1.807 . 1.898 -0.647 0.216 5 . 6537 NAZ C6 . C6 . . C . . N 0 . . . . no no . . . . -0.953 . 5.498 . 0.683 . 2.912 -1.783 0.371 6 . 6537 NAZ C7 . C7 . . C . . N 0 . . . . no no . . . . -2.054 . 4.783 . -0.065 . 4.304 -1.246 0.161 7 . 6537 NAZ C8 . C8 . . C . . N 0 . . . . yes no . . . . -2.683 . 3.529 . -2.075 . 6.655 -1.558 0.164 8 . 6537 NAZ C9 . C9 . . C . . N 0 . . . . yes no . . . . -3.990 . 3.341 . -1.660 . 7.746 -2.413 0.369 9 . 6537 NAZ N10 . N10 . . N . . N 0 . . . . yes no . . . . -2.283 . 3.017 . -3.295 . 6.820 -0.280 -0.108 10 . 6537 NAZ C11 . C11 . . C . . N 0 . . . . yes no . . . . -4.873 . 2.645 . -2.475 . 9.015 -1.922 0.288 11 . 6537 NAZ C12 . C12 . . C . . N 0 . . . . yes no . . . . -3.151 . 2.326 . -4.107 . 8.040 0.260 -0.200 12 . 6537 NAZ C13 . C13 . . C . . N 0 . . . . yes no . . . . -4.456 . 2.137 . -3.696 . 9.183 -0.554 -0.003 13 . 6537 NAZ C14 . C14 . . C . . N 0 . . . . yes no . . . . -4.906 . 0.936 . -5.729 . 10.547 1.356 -0.389 14 . 6537 NAZ C15 . C15 . . C . . N 0 . . . . yes no . . . . -5.328 . 1.443 . -4.510 . 10.461 0.022 -0.103 15 . 6537 NAZ C16 . C16 . . C . . N 0 . . . . yes no . . . . -3.605 . 1.127 . -6.136 . 9.386 2.101 -0.571 16 . 6537 NAZ N17 . N17 . . N . . N 0 . . . . yes no . . . . -2.731 . 1.820 . -5.325 . 8.195 1.560 -0.472 17 . 6537 NAZ N18 . N18 . . N . . N 0 . . . . no no . . . . -1.727 . 4.227 . -1.297 . 5.366 -2.071 0.250 18 . 6537 NAZ C19 . C19 . . C . . N 0 . . . . no no . . . . -3.149 . 0.578 . -7.458 . 9.499 3.570 -0.885 19 . 6537 NAZ O20 . O20 . . O . . N 0 . . . . no no . . . . -3.208 . 5.036 . 0.196 . 4.469 -0.070 -0.089 20 . 6537 NAZ C21 . C21 . . C . . N 0 . . . . no no . . . . -3.361 . 4.170 . 4.228 . -1.817 -0.514 0.461 21 . 6537 NAZ C22 . C22 . . C . . N 0 . . . . no no . . . . -3.111 . 2.956 . 3.371 . -2.760 0.650 0.294 22 . 6537 NAZ N23 . N23 . . N . . N 0 . . . . no no . . . . -2.107 . 2.079 . 3.737 . -4.089 0.466 0.429 23 . 6537 NAZ C24 . C24 . . C . . N 0 . . . . yes no . . . . 3.147 . -1.223 . -0.219 . -10.256 -0.799 -1.395 24 . 6537 NAZ C25 . C25 . . C . . N 0 . . . . yes no . . . . 4.152 . -0.457 . 0.550 . -10.961 -0.725 -0.174 25 . 6537 NAZ N26 . N26 . . N . . N 0 . . . . yes no . . . . 1.799 . -1.101 . 0.099 . -8.991 -0.362 -1.509 26 . 6537 NAZ C27 . C27 . . C . . N 0 . . . . yes no . . . . 3.749 . 0.348 . 1.547 . -10.362 -0.203 0.926 27 . 6537 NAZ C28 . C28 . . C . . N 0 . . . . yes no . . . . 1.374 . -0.252 . 1.153 . -8.326 0.179 -0.432 28 . 6537 NAZ C29 . C29 . . C . . N 0 . . . . yes no . . . . 2.318 . 0.469 . 1.875 . -8.984 0.274 0.809 29 . 6537 NAZ C30 . C30 . . C . . N 0 . . . . yes no . . . . 0.573 . 1.420 . 3.220 . -7.008 1.252 1.717 30 . 6537 NAZ C31 . C31 . . C . . N 0 . . . . yes no . . . . 1.913 . 1.300 . 2.904 . -8.308 0.824 1.905 31 . 6537 NAZ C32 . C32 . . C . . N 0 . . . . yes no . . . . -0.378 . 0.709 . 2.510 . -6.423 1.127 0.466 32 . 6537 NAZ N33 . N33 . . N . . N 0 . . . . yes no . . . . 0.028 . -0.126 . 1.476 . -7.078 0.612 -0.554 33 . 6537 NAZ O34 . O34 . . O . . N 0 . . . . no no . . . . 3.500 . -1.950 . -1.119 . -10.811 -1.272 -2.372 34 . 6537 NAZ H36 . H36 . . H . . N 0 . . . . no no . . . . -2.088 . 0.023 . 3.540 . -4.770 2.364 1.005 35 . 6537 NAZ H37 . H37 . . H . . N 0 . . . . no no . . . . -2.426 . 0.980 . 1.997 . -4.897 2.012 -0.735 36 . 6537 NAZ H38 . H38 . . H . . N 0 . . . . no no . . . . -1.299 . 4.777 . 3.932 . -0.142 0.730 0.997 37 . 6537 NAZ H39 . H39 . . H . . N 0 . . . . no no . . . . -2.355 . 6.048 . 4.639 . -0.270 0.378 -0.743 38 . 6537 NAZ H40 . H40 . . H . . N 0 . . . . no no . . . . -2.834 . 5.005 . 1.987 . 0.357 -1.805 -0.342 39 . 6537 NAZ H41 . H41 . . H . . N 0 . . . . no no . . . . -0.628 . 6.674 . 2.494 . 2.105 0.127 0.954 40 . 6537 NAZ H42 . H42 . . H . . N 0 . . . . no no . . . . -1.829 . 7.378 . 1.362 . 1.977 -0.225 -0.786 41 . 6537 NAZ H43 . H43 . . H . . N 0 . . . . no no . . . . -0.343 . 4.723 . 1.169 . 2.706 -2.557 -0.367 42 . 6537 NAZ H44 . H44 . . H . . N 0 . . . . no no . . . . -0.390 . 6.104 . -0.042 . 2.833 -2.205 1.373 43 . 6537 NAZ H45 . H45 . . H . . N 0 . . . . no no . . . . -4.321 . 3.733 . -0.709 . 7.582 -3.457 0.590 44 . 6537 NAZ H46 . H46 . . H . . N 0 . . . . no no . . . . -5.894 . 2.498 . -2.155 . 9.869 -2.564 0.442 45 . 6537 NAZ H47 . H47 . . H . . N 0 . . . . no no . . . . -5.596 . 0.393 . -6.358 . 11.514 1.831 -0.473 46 . 6537 NAZ H48 . H48 . . H . . N 0 . . . . no no . . . . -6.350 . 1.293 . -4.194 . 11.351 -0.573 0.042 47 . 6537 NAZ H49 . H49 . . H . . N 0 . . . . no no . . . . -0.793 . 4.322 . -1.642 . 5.230 -3.024 0.374 48 . 6537 NAZ H50 . H50 . . H . . N 0 . . . . no no . . . . -3.894 . -0.139 . -7.833 . 9.546 3.709 -1.966 49 . 6537 NAZ H51 . H51 . . H . . N 0 . . . . no no . . . . -2.182 . 0.070 . -7.330 . 8.630 4.095 -0.489 50 . 6537 NAZ H52 . H52 . . H . . N 0 . . . . no no . . . . -3.038 . 1.401 . -8.179 . 10.404 3.971 -0.428 51 . 6537 NAZ H53 . H53 . . H . . N 0 . . . . no no . . . . -4.366 . 4.570 . 4.026 . -2.053 -1.281 -0.277 52 . 6537 NAZ H54 . H54 . . H . . N 0 . . . . no no . . . . -3.294 . 3.894 . 5.291 . -1.925 -0.928 1.463 53 . 6537 NAZ H55 . H55 . . H . . N 0 . . . . no no . . . . -1.568 . 2.253 . 4.561 . -4.438 -0.416 0.633 54 . 6537 NAZ H56 . H56 . . H . . N 0 . . . . no no . . . . 5.202 . -0.544 . 0.312 . -11.977 -1.085 -0.116 55 . 6537 NAZ H35 . H35 . . H . . N 0 . . . . no no . . . . 1.120 . -1.618 . -0.422 . -8.538 -0.428 -2.364 56 . 6537 NAZ H57 . H57 . . H . . N 0 . . . . no no . . . . 4.478 . 0.910 . 2.111 . -10.890 -0.142 1.866 57 . 6537 NAZ H58 . H58 . . H . . N 0 . . . . no no . . . . 0.267 . 2.072 . 4.025 . -6.452 1.682 2.537 58 . 6537 NAZ H59 . H59 . . H . . N 0 . . . . no no . . . . 2.649 . 1.858 . 3.464 . -8.788 0.909 2.869 59 . 6537 NAZ 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 C1 N23 no N 1 . 6537 NAZ 2 . SING C1 C32 no N 2 . 6537 NAZ 3 . SING C1 H36 no N 3 . 6537 NAZ 4 . SING C1 H37 no N 4 . 6537 NAZ 5 . DOUB O2 C22 no N 5 . 6537 NAZ 6 . SING C3 N4 no N 6 . 6537 NAZ 7 . SING C3 C21 no N 7 . 6537 NAZ 8 . SING C3 H38 no N 8 . 6537 NAZ 9 . SING C3 H39 no N 9 . 6537 NAZ 10 . SING N4 C5 no N 10 . 6537 NAZ 11 . SING N4 H40 no N 11 . 6537 NAZ 12 . SING C5 C6 no N 12 . 6537 NAZ 13 . SING C5 H41 no N 13 . 6537 NAZ 14 . SING C5 H42 no N 14 . 6537 NAZ 15 . SING C6 C7 no N 15 . 6537 NAZ 16 . SING C6 H43 no N 16 . 6537 NAZ 17 . SING C6 H44 no N 17 . 6537 NAZ 18 . SING C7 N18 no N 18 . 6537 NAZ 19 . DOUB C7 O20 no N 19 . 6537 NAZ 20 . SING C8 C9 yes N 20 . 6537 NAZ 21 . DOUB C8 N10 yes N 21 . 6537 NAZ 22 . SING C8 N18 no N 22 . 6537 NAZ 23 . DOUB C9 C11 yes N 23 . 6537 NAZ 24 . SING C9 H45 no N 24 . 6537 NAZ 25 . SING N10 C12 yes N 25 . 6537 NAZ 26 . SING C11 C13 yes N 26 . 6537 NAZ 27 . SING C11 H46 no N 27 . 6537 NAZ 28 . SING C12 C13 yes N 28 . 6537 NAZ 29 . DOUB C12 N17 yes N 29 . 6537 NAZ 30 . DOUB C13 C15 yes N 30 . 6537 NAZ 31 . SING C14 C15 yes N 31 . 6537 NAZ 32 . DOUB C14 C16 yes N 32 . 6537 NAZ 33 . SING C14 H47 no N 33 . 6537 NAZ 34 . SING C15 H48 no N 34 . 6537 NAZ 35 . SING C16 N17 yes N 35 . 6537 NAZ 36 . SING C16 C19 no N 36 . 6537 NAZ 37 . SING N18 H49 no N 37 . 6537 NAZ 38 . SING C19 H50 no N 38 . 6537 NAZ 39 . SING C19 H51 no N 39 . 6537 NAZ 40 . SING C19 H52 no N 40 . 6537 NAZ 41 . SING C21 C22 no N 41 . 6537 NAZ 42 . SING C21 H53 no N 42 . 6537 NAZ 43 . SING C21 H54 no N 43 . 6537 NAZ 44 . SING C22 N23 no N 44 . 6537 NAZ 45 . SING N23 H55 no N 45 . 6537 NAZ 46 . SING C24 C25 yes N 46 . 6537 NAZ 47 . SING C24 N26 yes N 47 . 6537 NAZ 48 . DOUB C24 O34 no N 48 . 6537 NAZ 49 . DOUB C25 C27 yes N 49 . 6537 NAZ 50 . SING C25 H56 no N 50 . 6537 NAZ 51 . SING N26 C28 yes N 51 . 6537 NAZ 52 . SING N26 H35 no N 52 . 6537 NAZ 53 . SING C27 C29 yes N 53 . 6537 NAZ 54 . SING C27 H57 no N 54 . 6537 NAZ 55 . SING C28 C29 yes N 55 . 6537 NAZ 56 . DOUB C28 N33 yes N 56 . 6537 NAZ 57 . DOUB C29 C31 yes N 57 . 6537 NAZ 58 . SING C30 C31 yes N 58 . 6537 NAZ 59 . DOUB C30 C32 yes N 59 . 6537 NAZ 60 . SING C30 H58 no N 60 . 6537 NAZ 61 . SING C31 H59 no N 61 . 6537 NAZ 62 . SING C32 N33 yes N 62 . 6537 NAZ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6537 _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(CTAACAGAATG)-3' . . . 1 $CTAACAGAATG . . 0.8 . . mM . . . . 6537 1 2 5'-d(CATTCAGTTAG)-3' . . . 2 $CATTCAGTTAG . . 0.8 . . mM . . . . 6537 1 3 'Naphthyridine-Azaquinolone, 1' . . . 3 $NAZ . . 0.8 . . mM . . . . 6537 1 4 'Naphthyridine-Azaquinolone, 2' . . . 4 $NAZ . . 0.8 . . mM . . . . 6537 1 stop_ save_ ####################### # Sample conditions # ####################### save_normal_condition _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode normal_condition _Sample_condition_list.Entry_ID 6537 _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 pH 6.5 . pH 6537 1 temperature 293 . K 6537 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800MHz_spectrometer _NMR_spectrometer.Entry_ID 6537 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NOESY _NMR_spec_expt.Entry_ID 6537 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 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 $800MHz_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_normal_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode normal_reference _Chem_shift_reference.Entry_ID 6537 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6537 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 6537 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $normal_condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $normal_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 isotropic 6537 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 5.466 0.001 . 1 . . . . 1 CYT H1' . 6537 1 2 . 1 1 1 1 DC H2' H 1 1.788 0.002 . 1 . . . . 1 CYT H2' . 6537 1 3 . 1 1 1 1 DC H2'' H 1 2.165 0.001 . 1 . . . . 1 CYT H2'' . 6537 1 4 . 1 1 1 1 DC H3' H 1 4.29 0.001 . 1 . . . . 1 CYT H3' . 6537 1 5 . 1 1 1 1 DC H41 H 1 7.578 0.003 . 1 . . . . 1 CYT H41 . 6537 1 6 . 1 1 1 1 DC H42 H 1 6.807 0.001 . 1 . . . . 1 CYT H42 . 6537 1 7 . 1 1 1 1 DC H5 H 1 5.575 0.001 . 1 . . . . 1 CYT H5 . 6537 1 8 . 1 1 1 1 DC H6 H 1 7.511 0.001 . 1 . . . . 1 CYT H6 . 6537 1 9 . 1 1 2 2 DT H1' H 1 5.136 0.001 . 1 . . . . 2 THY H1' . 6537 1 10 . 1 1 2 2 DT H2' H 1 1.811 0.002 . 1 . . . . 2 THY H2' . 6537 1 11 . 1 1 2 2 DT H2'' H 1 2.056 0.002 . 1 . . . . 2 THY H2'' . 6537 1 12 . 1 1 2 2 DT H3 H 1 13.315 0.002 . 1 . . . . 2 THY H3 . 6537 1 13 . 1 1 2 2 DT H3' H 1 4.503 0.000 . 1 . . . . 2 THY H3' . 6537 1 14 . 1 1 2 2 DT H6 H 1 7.184 0.002 . 1 . . . . 2 THY H6 . 6537 1 15 . 1 1 2 2 DT H71 H 1 1.323 0.001 . 1 . . . . 2 THY H71 . 6537 1 16 . 1 1 2 2 DT H72 H 1 1.323 0.001 . 1 . . . . 2 THY H71 . 6537 1 17 . 1 1 2 2 DT H73 H 1 1.323 0.001 . 1 . . . . 2 THY H71 . 6537 1 18 . 1 1 3 3 DA H1' H 1 5.471 0.001 . 1 . . . . 3 ADE H1' . 6537 1 19 . 1 1 3 3 DA H2 H 1 6.567 0.001 . 1 . . . . 3 ADE H2 . 6537 1 20 . 1 1 3 3 DA H2' H 1 2.261 0.001 . 1 . . . . 3 ADE H2' . 6537 1 21 . 1 1 3 3 DA H3' H 1 4.665 0.000 . 1 . . . . 3 ADE H3' . 6537 1 22 . 1 1 3 3 DA H8 H 1 7.747 0.001 . 1 . . . . 3 ADE H8 . 6537 1 23 . 1 1 4 4 DA H1' H 1 4.951 0.001 . 1 . . . . 4 ADE H1' . 6537 1 24 . 1 1 4 4 DA H2 H 1 7.089 0.001 . 1 . . . . 4 ADE H2 . 6537 1 25 . 1 1 4 4 DA H2' H 1 1.445 0.001 . 1 . . . . 4 ADE H2' . 6537 1 26 . 1 1 4 4 DA H2'' H 1 1.113 0.001 . 1 . . . . 4 ADE H2'' . 6537 1 27 . 1 1 4 4 DA H3' H 1 4.542 0.000 . 1 . . . . 4 ADE H3' . 6537 1 28 . 1 1 4 4 DA H61 H 1 6.77 0.000 . 1 . . . . 4 ADE H61 . 6537 1 29 . 1 1 4 4 DA H62 H 1 5.615 0.002 . 1 . . . . 4 ADE H62 . 6537 1 30 . 1 1 4 4 DA H8 H 1 6.365 0.001 . 1 . . . . 4 ADE H8 . 6537 1 31 . 1 1 5 5 DC H1' H 1 6.313 0.001 . 1 . . . . 5 CYT H1' . 6537 1 32 . 1 1 5 5 DC H2' H 1 2.17 0.002 . 1 . . . . 5 CYT H2' . 6537 1 33 . 1 1 5 5 DC H2'' H 1 2.215 0.001 . 1 . . . . 5 CYT H2'' . 6537 1 34 . 1 1 5 5 DC H3' H 1 4.757 0.002 . 1 . . . . 5 CYT H3' . 6537 1 35 . 1 1 5 5 DC H41 H 1 7.784 0.001 . 1 . . . . 5 CYT H41 . 6537 1 36 . 1 1 5 5 DC H42 H 1 6.733 0.001 . 1 . . . . 5 CYT H42 . 6537 1 37 . 1 1 5 5 DC H5 H 1 6.061 0.001 . 1 . . . . 5 CYT H5 . 6537 1 38 . 1 1 5 5 DC H6 H 1 7.655 0.001 . 1 . . . . 5 CYT H6 . 6537 1 39 . 1 1 6 6 DA H1' H 1 4.19 0.001 . 1 . . . . 6 ADE H1' . 6537 1 40 . 1 1 6 6 DA H2 H 1 7.072 0.001 . 1 . . . . 6 ADE H2 . 6537 1 41 . 1 1 6 6 DA H2' H 1 2.114 0.001 . 1 . . . . 6 ADE H2' . 6537 1 42 . 1 1 6 6 DA H2'' H 1 2.45 0.003 . 1 . . . . 6 ADE H2'' . 6537 1 43 . 1 1 6 6 DA H3' H 1 4.583 0.000 . 1 . . . . 6 ADE H3' . 6537 1 44 . 1 1 6 6 DA H61 H 1 7.833 0.002 . 1 . . . . 6 ADE H61 . 6537 1 45 . 1 1 6 6 DA H62 H 1 6.624 0.001 . 1 . . . . 6 ADE H62 . 6537 1 46 . 1 1 6 6 DA H8 H 1 7.782 0.000 . 1 . . . . 6 ADE H8 . 6537 1 47 . 1 1 7 7 DG H1 H 1 11.159 0.001 . 1 . . . . 7 GUA H1 . 6537 1 48 . 1 1 7 7 DG H1' H 1 5.37 0.001 . 1 . . . . 7 GUA H1' . 6537 1 49 . 1 1 7 7 DG H2' H 1 2.548 0.002 . 1 . . . . 7 GUA H2' . 6537 1 50 . 1 1 7 7 DG H2'' H 1 2.591 0.001 . 1 . . . . 7 GUA H2'' . 6537 1 51 . 1 1 7 7 DG H21 H 1 6.991 0.001 . 1 . . . . 7 GUA H21 . 6537 1 52 . 1 1 7 7 DG H3' H 1 4.786 0.001 . 1 . . . . 7 GUA H3' . 6537 1 53 . 1 1 7 7 DG H8 H 1 7.693 0.001 . 1 . . . . 7 GUA H8 . 6537 1 54 . 1 1 8 8 DA H1' H 1 5.479 0.001 . 1 . . . . 8 ADE H1' . 6537 1 55 . 1 1 8 8 DA H2 H 1 6.806 0.001 . 1 . . . . 8 ADE H2 . 6537 1 56 . 1 1 8 8 DA H2' H 1 2.403 0.001 . 1 . . . . 8 ADE H2' . 6537 1 57 . 1 1 8 8 DA H2'' H 1 2.446 0.001 . 1 . . . . 8 ADE H2'' . 6537 1 58 . 1 1 8 8 DA H3' H 1 4.756 0.003 . 1 . . . . 8 ADE H3' . 6537 1 59 . 1 1 8 8 DA H8 H 1 7.834 0.001 . 1 . . . . 8 ADE H8 . 6537 1 60 . 1 1 9 9 DA H1' H 1 5.885 0.001 . 1 . . . . 9 ADE H1' . 6537 1 61 . 1 1 9 9 DA H2 H 1 7.195 0.002 . 1 . . . . 9 ADE H2 . 6537 1 62 . 1 1 9 9 DA H2' H 1 2.268 0.002 . 1 . . . . 9 ADE H2' . 6537 1 63 . 1 1 9 9 DA H2'' H 1 2.563 0.003 . 1 . . . . 9 ADE H2'' . 6537 1 64 . 1 1 9 9 DA H3' H 1 4.713 0.002 . 1 . . . . 9 ADE H3' . 6537 1 65 . 1 1 9 9 DA H62 H 1 5.525 0.001 . 1 . . . . 9 ADE H62 . 6537 1 66 . 1 1 9 9 DA H8 H 1 7.94 0.001 . 1 . . . . 9 ADE H8 . 6537 1 67 . 1 1 10 10 DT H1' H 1 5.362 0.001 . 1 . . . . 10 THY H1' . 6537 1 68 . 1 1 10 10 DT H2' H 1 1.502 0.002 . 1 . . . . 10 THY H2' . 6537 1 69 . 1 1 10 10 DT H2'' H 1 1.961 0.002 . 1 . . . . 10 THY H2'' . 6537 1 70 . 1 1 10 10 DT H3 H 1 13.228 0.002 . 1 . . . . 10 THY H3 . 6537 1 71 . 1 1 10 10 DT H3' H 1 4.491 0.001 . 1 . . . . 10 THY H3' . 6537 1 72 . 1 1 10 10 DT H6 H 1 6.706 0.001 . 1 . . . . 10 THY H6 . 6537 1 73 . 1 1 10 10 DT H71 H 1 1.081 0.001 . 1 . . . . 10 THY H71 . 6537 1 74 . 1 1 10 10 DT H72 H 1 1.081 0.001 . 1 . . . . 10 THY H71 . 6537 1 75 . 1 1 10 10 DT H73 H 1 1.081 0.001 . 1 . . . . 10 THY H71 . 6537 1 76 . 1 1 11 11 DG H1' H 1 5.735 0.000 . 1 . . . . 11 GUA H1' . 6537 1 77 . 1 1 11 11 DG H2' H 1 2.197 0.001 . 1 . . . . 11 GUA H2' . 6537 1 78 . 1 1 11 11 DG H2'' H 1 1.966 0.001 . 1 . . . . 11 GUA H2'' . 6537 1 79 . 1 1 11 11 DG H3' H 1 4.31 0.001 . 1 . . . . 11 GUA H3' . 6537 1 80 . 1 1 11 11 DG H8 H 1 7.483 0.001 . 1 . . . . 11 GUA H8 . 6537 1 81 . 2 2 1 1 DC H1' H 1 5.301 0.002 . 1 . . . . 12 CYT H1' . 6537 1 82 . 2 2 1 1 DC H2' H 1 1.726 0.002 . 1 . . . . 12 CYT H2' . 6537 1 83 . 2 2 1 1 DC H2'' H 1 2.119 0.002 . 1 . . . . 12 CYT H2'' . 6537 1 84 . 2 2 1 1 DC H3' H 1 4.373 0.001 . 1 . . . . 12 CYT H3' . 6537 1 85 . 2 2 1 1 DC H41 H 1 7.727 0.000 . 1 . . . . 12 CYT H41 . 6537 1 86 . 2 2 1 1 DC H42 H 1 6.678 0.001 . 1 . . . . 12 CYT H42 . 6537 1 87 . 2 2 1 1 DC H5 H 1 5.595 0.001 . 1 . . . . 12 CYT H5 . 6537 1 88 . 2 2 1 1 DC H6 H 1 7.383 0.001 . 1 . . . . 12 CYT H6 . 6537 1 89 . 2 2 2 2 DA H1' H 1 5.936 0.001 . 1 . . . . 13 ADE H1' . 6537 1 90 . 2 2 2 2 DA H2 H 1 7.343 0.001 . 1 . . . . 13 ADE H2 . 6537 1 91 . 2 2 2 2 DA H2' H 1 2.397 0.002 . 1 . . . . 13 ADE H2' . 6537 1 92 . 2 2 2 2 DA H2'' H 1 2.591 0.002 . 1 . . . . 13 ADE H2'' . 6537 1 93 . 2 2 2 2 DA H3' H 1 4.674 0.003 . 1 . . . . 13 ADE H3' . 6537 1 94 . 2 2 2 2 DA H8 H 1 8.045 0.001 . 1 . . . . 13 ADE H8 . 6537 1 95 . 2 2 3 3 DT H1' H 1 5.515 0.001 . 1 . . . . 14 THY H1' . 6537 1 96 . 2 2 3 3 DT H2' H 1 1.51 0.001 . 1 . . . . 14 THY H2' . 6537 1 97 . 2 2 3 3 DT H2'' H 1 1.884 0.001 . 1 . . . . 14 THY H2'' . 6537 1 98 . 2 2 3 3 DT H3 H 1 13.166 0.002 . 1 . . . . 14 THY H3 . 6537 1 99 . 2 2 3 3 DT H3' H 1 4.501 0.001 . 1 . . . . 14 THY H3' . 6537 1 100 . 2 2 3 3 DT H6 H 1 6.778 0.001 . 1 . . . . 14 THY H6 . 6537 1 101 . 2 2 3 3 DT H71 H 1 0.886 0.001 . 1 . . . . 14 THY H71 . 6537 1 102 . 2 2 3 3 DT H72 H 1 0.886 0.001 . 1 . . . . 14 THY H71 . 6537 1 103 . 2 2 3 3 DT H73 H 1 0.886 0.001 . 1 . . . . 14 THY H71 . 6537 1 104 . 2 2 4 4 DT H1' H 1 5.101 0.002 . 1 . . . . 15 THY H1' . 6537 1 105 . 2 2 4 4 DT H2' H 1 0.729 0.002 . 1 . . . . 15 THY H2' . 6537 1 106 . 2 2 4 4 DT H2'' H 1 1.307 0.002 . 1 . . . . 15 THY H2'' . 6537 1 107 . 2 2 4 4 DT H3 H 1 13.308 0.001 . 1 . . . . 15 THY H3 . 6537 1 108 . 2 2 4 4 DT H3' H 1 4.391 0.001 . 1 . . . . 15 THY H3' . 6537 1 109 . 2 2 4 4 DT H6 H 1 5.609 0.001 . 1 . . . . 15 THY H6 . 6537 1 110 . 2 2 4 4 DT H71 H 1 0.793 0.001 . 1 . . . . 15 THY H71 . 6537 1 111 . 2 2 4 4 DT H72 H 1 0.793 0.001 . 1 . . . . 15 THY H71 . 6537 1 112 . 2 2 4 4 DT H73 H 1 0.793 0.001 . 1 . . . . 15 THY H71 . 6537 1 113 . 2 2 5 5 DC H1' H 1 6.31 0.001 . 1 . . . . 16 CYT H1' . 6537 1 114 . 2 2 5 5 DC H2' H 1 2.162 0.002 . 1 . . . . 16 CYT H2' . 6537 1 115 . 2 2 5 5 DC H2'' H 1 2.221 0.001 . 1 . . . . 16 CYT H2'' . 6537 1 116 . 2 2 5 5 DC H3' H 1 4.779 0.002 . 1 . . . . 16 CYT H3' . 6537 1 117 . 2 2 5 5 DC H41 H 1 7.693 0.001 . 1 . . . . 16 CYT H41 . 6537 1 118 . 2 2 5 5 DC H42 H 1 6.71 0.001 . 1 . . . . 16 CYT H42 . 6537 1 119 . 2 2 5 5 DC H5 H 1 6.104 0.001 . 1 . . . . 16 CYT H5 . 6537 1 120 . 2 2 5 5 DC H6 H 1 7.724 0.001 . 1 . . . . 16 CYT H6 . 6537 1 121 . 2 2 6 6 DA H1' H 1 4.247 0.001 . 1 . . . . 17 ADE H1' . 6537 1 122 . 2 2 6 6 DA H2 H 1 6.991 0.001 . 1 . . . . 17 ADE H2 . 6537 1 123 . 2 2 6 6 DA H2' H 1 2.255 0.001 . 1 . . . . 17 ADE H2' . 6537 1 124 . 2 2 6 6 DA H2'' H 1 2.501 0.001 . 1 . . . . 17 ADE H2'' . 6537 1 125 . 2 2 6 6 DA H3' H 1 4.637 0.001 . 1 . . . . 17 ADE H3' . 6537 1 126 . 2 2 6 6 DA H61 H 1 7.725 0.002 . 1 . . . . 17 ADE H61 . 6537 1 127 . 2 2 6 6 DA H62 H 1 6.591 0.001 . 1 . . . . 17 ADE H62 . 6537 1 128 . 2 2 6 6 DA H8 H 1 7.806 0.002 . 1 . . . . 17 ADE H8 . 6537 1 129 . 2 2 7 7 DG H1 H 1 11.293 0.001 . 1 . . . . 18 GUA H1 . 6537 1 130 . 2 2 7 7 DG H1' H 1 5.763 0.001 . 1 . . . . 18 GUA H1' . 6537 1 131 . 2 2 7 7 DG H2' H 1 2.526 0.002 . 1 . . . . 18 GUA H2' . 6537 1 132 . 2 2 7 7 DG H2'' H 1 2.618 0.001 . 1 . . . . 18 GUA H2'' . 6537 1 133 . 2 2 7 7 DG H21 H 1 7.072 0.003 . 1 . . . . 18 GUA H21 . 6537 1 134 . 2 2 7 7 DG H3' H 1 4.82 0.001 . 1 . . . . 18 GUA H3' . 6537 1 135 . 2 2 7 7 DG H8 H 1 7.787 0.001 . 1 . . . . 18 GUA H8 . 6537 1 136 . 2 2 8 8 DT H1' H 1 5.756 0.001 . 1 . . . . 19 THY H1' . 6537 1 137 . 2 2 8 8 DT H2' H 1 1.816 0.002 . 1 . . . . 19 THY H2' . 6537 1 138 . 2 2 8 8 DT H2'' H 1 2.162 0.001 . 1 . . . . 19 THY H2'' . 6537 1 139 . 2 2 8 8 DT H3 H 1 13.757 0.001 . 1 . . . . 19 THY H3 . 6537 1 140 . 2 2 8 8 DT H3' H 1 4.515 0.001 . 1 . . . . 19 THY H3' . 6537 1 141 . 2 2 8 8 DT H6 H 1 7.066 0.001 . 1 . . . . 19 THY H6 . 6537 1 142 . 2 2 8 8 DT H71 H 1 1.005 0.001 . 1 . . . . 19 THY H71 . 6537 1 143 . 2 2 8 8 DT H72 H 1 1.005 0.001 . 1 . . . . 19 THY H71 . 6537 1 144 . 2 2 8 8 DT H73 H 1 1.005 0.001 . 1 . . . . 19 THY H71 . 6537 1 145 . 2 2 9 9 DT H1' H 1 5.24 0.001 . 1 . . . . 20 THY H1' . 6537 1 146 . 2 2 9 9 DT H2' H 1 1.766 0.001 . 1 . . . . 20 THY H2' . 6537 1 147 . 2 2 9 9 DT H2'' H 1 2.007 0.002 . 1 . . . . 20 THY H2'' . 6537 1 148 . 2 2 9 9 DT H3 H 1 13.459 0.001 . 1 . . . . 20 THY H3 . 6537 1 149 . 2 2 9 9 DT H3' H 1 4.543 0.001 . 1 . . . . 20 THY H3' . 6537 1 150 . 2 2 9 9 DT H6 H 1 7.119 0.001 . 1 . . . . 20 THY H6 . 6537 1 151 . 2 2 9 9 DT H71 H 1 1.357 0.001 . 1 . . . . 20 THY H71 . 6537 1 152 . 2 2 9 9 DT H72 H 1 1.357 0.001 . 1 . . . . 20 THY H71 . 6537 1 153 . 2 2 9 9 DT H73 H 1 1.357 0.001 . 1 . . . . 20 THY H71 . 6537 1 154 . 2 2 10 10 DA H1' H 1 5.658 0.001 . 1 . . . . 21 ADE H1' . 6537 1 155 . 2 2 10 10 DA H2 H 1 6.958 0.001 . 1 . . . . 21 ADE H2 . 6537 1 156 . 2 2 10 10 DA H2' H 1 2.353 0.001 . 1 . . . . 21 ADE H2' . 6537 1 157 . 2 2 10 10 DA H2'' H 1 2.528 0.001 . 1 . . . . 21 ADE H2'' . 6537 1 158 . 2 2 10 10 DA H3' H 1 4.683 0.001 . 1 . . . . 21 ADE H3' . 6537 1 159 . 2 2 10 10 DA H8 H 1 7.891 0.001 . 1 . . . . 21 ADE H8 . 6537 1 160 . 2 2 11 11 DG H1' H 1 5.604 0.002 . 1 . . . . 22 GUA H1' . 6537 1 161 . 2 2 11 11 DG H2' H 1 2.053 0.001 . 1 . . . . 22 GUA H2' . 6537 1 162 . 2 2 11 11 DG H2'' H 1 1.89 0.002 . 1 . . . . 22 GUA H2'' . 6537 1 163 . 2 2 11 11 DG H3' H 1 4.266 0.001 . 1 . . . . 22 GUA H3' . 6537 1 164 . 2 2 11 11 DG H8 H 1 7.333 0.001 . 1 . . . . 22 GUA H8 . 6537 1 165 . 3 3 1 1 NAZ H35 H 1 12.709 0.001 . 1 . . . . 24 NA1 H35 . 6537 1 166 . 3 3 1 1 NAZ H36 H 1 3.706 0.002 . 1 . . . . 24 NA1 H36 . 6537 1 167 . 3 3 1 1 NAZ H37 H 1 4.113 0.001 . 1 . . . . 24 NA1 H37 . 6537 1 168 . 3 3 1 1 NAZ H38 H 1 3.329 0.001 . 1 . . . . 24 NA1 H38 . 6537 1 169 . 3 3 1 1 NAZ H39 H 1 3.454 0.002 . 1 . . . . 24 NA1 H39 . 6537 1 170 . 3 3 1 1 NAZ H40 H 1 8.793 0.002 . 1 . . . . 24 NA1 H40 . 6537 1 171 . 3 3 1 1 NAZ H41 H 1 3.298 0.003 . 1 . . . . 24 NA1 H41 . 6537 1 172 . 3 3 1 1 NAZ H42 H 1 3.197 0.002 . 1 . . . . 24 NA1 H42 . 6537 1 173 . 3 3 1 1 NAZ H43 H 1 2.589 0.003 . 1 . . . . 24 NA1 H43 . 6537 1 174 . 3 3 1 1 NAZ H44 H 1 2.409 0.002 . 1 . . . . 24 NA1 H44 . 6537 1 175 . 3 3 1 1 NAZ H45 H 1 7.63 0.001 . 1 . . . . 24 NA1 H45 . 6537 1 176 . 3 3 1 1 NAZ H46 H 1 6.493 0.001 . 1 . . . . 24 NA1 H46 . 6537 1 177 . 3 3 1 1 NAZ H47 H 1 5.978 0.001 . 1 . . . . 24 NA1 H47 . 6537 1 178 . 3 3 1 1 NAZ H48 H 1 6.18 0.001 . 1 . . . . 24 NA1 H48 . 6537 1 179 . 3 3 1 1 NAZ H49 H 1 10.664 0.001 . 1 . . . . 24 NA1 H49 . 6537 1 180 . 3 3 1 1 NAZ H50 H 1 1.71 0.001 . 1 . . . . 24 NA1 H50 . 6537 1 181 . 3 3 1 1 NAZ H53 H 1 2.788 0.002 . 1 . . . . 24 NA1 H53 . 6537 1 182 . 3 3 1 1 NAZ H55 H 1 8.466 0.001 . 1 . . . . 24 NA1 H55 . 6537 1 183 . 3 3 1 1 NAZ H56 H 1 5.903 0.001 . 1 . . . . 24 NA1 H56 . 6537 1 184 . 3 3 1 1 NAZ H57 H 1 6.997 0.001 . 1 . . . . 24 NA1 H57 . 6537 1 185 . 3 3 1 1 NAZ H58 H 1 6.377 0.002 . 1 . . . . 24 NA1 H58 . 6537 1 186 . 3 3 1 1 NAZ H59 H 1 6.787 0.001 . 1 . . . . 24 NA1 H59 . 6537 1 187 . 4 3 1 1 NAZ H35 H 1 12.595 0.001 . 1 . . . . 25 NA2 H35 . 6537 1 188 . 4 3 1 1 NAZ H36 H 1 3.669 0.001 . 1 . . . . 25 NA2 H36 . 6537 1 189 . 4 3 1 1 NAZ H37 H 1 4.105 0.001 . 1 . . . . 25 NA2 H37 . 6537 1 190 . 4 3 1 1 NAZ H38 H 1 3.341 0.002 . 1 . . . . 25 NA2 H38 . 6537 1 191 . 4 3 1 1 NAZ H39 H 1 3.397 0.001 . 1 . . . . 25 NA2 H39 . 6537 1 192 . 4 3 1 1 NAZ H40 H 1 8.748 0.001 . 1 . . . . 25 NA2 H40 . 6537 1 193 . 4 3 1 1 NAZ H41 H 1 3.27 0.001 . 1 . . . . 25 NA2 H41 . 6537 1 194 . 4 3 1 1 NAZ H42 H 1 3.168 0.002 . 1 . . . . 25 NA2 H42 . 6537 1 195 . 4 3 1 1 NAZ H43 H 1 2.631 0.002 . 1 . . . . 25 NA2 H43 . 6537 1 196 . 4 3 1 1 NAZ H44 H 1 2.483 0.001 . 1 . . . . 25 NA2 H44 . 6537 1 197 . 4 3 1 1 NAZ H45 H 1 7.766 0.001 . 1 . . . . 25 NA2 H45 . 6537 1 198 . 4 3 1 1 NAZ H46 H 1 6.664 0.002 . 1 . . . . 25 NA2 H46 . 6537 1 199 . 4 3 1 1 NAZ H47 H 1 6.159 0.002 . 1 . . . . 25 NA2 H47 . 6537 1 200 . 4 3 1 1 NAZ H48 H 1 6.465 0.002 . 1 . . . . 25 NA2 H48 . 6537 1 201 . 4 3 1 1 NAZ H49 H 1 10.914 0.001 . 1 . . . . 25 NA2 H49 . 6537 1 202 . 4 3 1 1 NAZ H50 H 1 1.815 0.001 . 1 . . . . 25 NA2 H50 . 6537 1 203 . 4 3 1 1 NAZ H53 H 1 2.767 0.001 . 1 . . . . 25 NA2 H53 . 6537 1 204 . 4 3 1 1 NAZ H55 H 1 8.438 0.001 . 1 . . . . 25 NA2 H55 . 6537 1 205 . 4 3 1 1 NAZ H56 H 1 5.845 0.001 . 1 . . . . 25 NA2 H56 . 6537 1 206 . 4 3 1 1 NAZ H57 H 1 6.899 0.001 . 1 . . . . 25 NA2 H57 . 6537 1 207 . 4 3 1 1 NAZ H58 H 1 6.283 0.001 . 1 . . . . 25 NA2 H58 . 6537 1 208 . 4 3 1 1 NAZ H59 H 1 6.673 0.001 . 1 . . . . 25 NA2 H59 . 6537 1 stop_ save_