data_18626 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18626 _Entry.Title ; NMR Structure of the Self-Complementary 10 mer DNA Duplex 5'-GGATATATCC-3' in Complex with Netropsin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-07-31 _Entry.Accession_date 2012-07-31 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Michael Rettig . . . 18626 2 Markus Germann . W. . 18626 3 'W. David' Wilson . . . 18626 4 Shuo Wang . . . 18626 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18626 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ATATAT . 18626 'DNA microstructure' . 18626 'DNA minor groove variations' . 18626 'Induced DNA binding' . 18626 netropsin . 18626 'NMR structure' . 18626 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18626 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 198 18626 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 . . 2013-02-18 2012-07-31 update BMRB 'update entry citation' 18626 1 . . 2013-01-22 2012-07-31 original author 'original release' 18626 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18626 'The free DNA without netropsin.' 18626 PDB 2LWG 'The free DNA without netropsin.' 18626 PDB 2LWH 'BMRB Entry Tracking System' 18626 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18626 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23355266 _Citation.Full_citation . _Citation.Title 'Molecular basis for sequence-dependent induced DNA bending.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full 'Chembiochem : a European journal of chemical biology' _Citation.Journal_volume 14 _Citation.Journal_issue 3 _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 323 _Citation.Page_last 331 _Citation.Year 2013 _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 Michael Rettig . . . 18626 1 2 Markus Germann . W. . 18626 1 3 Shuo Wang . . . 18626 1 4 'W. David' Wilson . . . 18626 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18626 _Assembly.ID 1 _Assembly.Name "Self-Complementary 10 mer DNA Duplex 5'-GGATATATCC-3' in Complex with Netropsin" _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'DNA (5'-D(*GP*GP*AP*TP*AP*TP*AP*TP*CP*C)-3')_1' 1 $DNA_10_mer A . yes native no no . . . 18626 1 2 'DNA (5'-D(*GP*GP*AP*TP*AP*TP*AP*TP*CP*C)-3')_2' 1 $DNA_10_mer B . yes native no no . . . 18626 1 3 NETROPSIN 2 $entity_NT C . yes native no no . . . 18626 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_10_mer _Entity.Sf_category entity _Entity.Sf_framecode DNA_10_mer _Entity.Entry_ID 18626 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_10_mer _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID 1,2 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GGATATATCC _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 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3044.042 _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 . DG . 18626 1 2 . DG . 18626 1 3 . DA . 18626 1 4 . DT . 18626 1 5 . DA . 18626 1 6 . DT . 18626 1 7 . DA . 18626 1 8 . DT . 18626 1 9 . DC . 18626 1 10 . DC . 18626 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 . DG 1 1 18626 1 . DG 2 2 18626 1 . DA 3 3 18626 1 . DT 4 4 18626 1 . DA 5 5 18626 1 . DT 6 6 18626 1 . DA 7 7 18626 1 . DT 8 8 18626 1 . DC 9 9 18626 1 . DC 10 10 18626 1 stop_ save_ save_entity_NT _Entity.Sf_category entity _Entity.Sf_framecode entity_NT _Entity.Entry_ID 18626 _Entity.ID 2 _Entity.BMRB_code NT _Entity.Name NETROPSIN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID NT _Entity.Nonpolymer_comp_label $chem_comp_NT _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 430.464 _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 NETROPSIN BMRB 18626 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID NETROPSIN BMRB 18626 2 NT 'Three letter code' 18626 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 1 NT $chem_comp_NT 18626 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 NT C1 18626 2 2 1 NT C10 18626 2 3 1 NT C11 18626 2 4 1 NT C12 18626 2 5 1 NT C13 18626 2 6 1 NT C14 18626 2 7 1 NT C15 18626 2 8 1 NT C16 18626 2 9 1 NT C17 18626 2 10 1 NT C18 18626 2 11 1 NT C2 18626 2 12 1 NT C3 18626 2 13 1 NT C4 18626 2 14 1 NT C5 18626 2 15 1 NT C6 18626 2 16 1 NT C7 18626 2 17 1 NT C8 18626 2 18 1 NT C9 18626 2 19 1 NT H11 18626 2 20 1 NT H13 18626 2 21 1 NT H141 18626 2 22 1 NT H142 18626 2 23 1 NT H143 18626 2 24 1 NT H161 18626 2 25 1 NT H162 18626 2 26 1 NT H171 18626 2 27 1 NT H172 18626 2 28 1 NT H21 18626 2 29 1 NT H22 18626 2 30 1 NT H5 18626 2 31 1 NT H7 18626 2 32 1 NT H81 18626 2 33 1 NT H82 18626 2 34 1 NT H83 18626 2 35 1 NT HN01 18626 2 36 1 NT HN02 18626 2 37 1 NT HN1 18626 2 38 1 NT HN21 18626 2 39 1 NT HN22 18626 2 40 1 NT HN3 18626 2 41 1 NT HN4 18626 2 42 1 NT HN6 18626 2 43 1 NT HN8 18626 2 44 1 NT HN9 18626 2 45 1 NT N1 18626 2 46 1 NT N10 18626 2 47 1 NT N2 18626 2 48 1 NT N3 18626 2 49 1 NT N4 18626 2 50 1 NT N5 18626 2 51 1 NT N6 18626 2 52 1 NT N7 18626 2 53 1 NT N8 18626 2 54 1 NT N9 18626 2 55 1 NT O1 18626 2 56 1 NT O2 18626 2 57 1 NT O3 18626 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18626 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_10_mer . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18626 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 18626 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_10_mer . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18626 1 2 2 $entity_NT . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18626 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NT _Chem_comp.Entry_ID 18626 _Chem_comp.ID NT _Chem_comp.Provenance PDB _Chem_comp.Name NETROPSIN _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NT _Chem_comp.PDB_code NT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NT _Chem_comp.Number_atoms_all 57 _Chem_comp.Number_atoms_nh 31 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24) _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 'C18 H26 N10 O3' _Chem_comp.Formula_weight 430.464 _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 473D _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=N)N)NC(=O)CNC(=N)N SMILES 'OpenEye OEToolkits' 1.5.0 18626 NT Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=N)N)NC(=O)CNC(=N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18626 NT Cn1cc(NC(=O)c2cc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N SMILES CACTVS 3.341 18626 NT Cn1cc(NC(=O)c2cc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N SMILES_CANONICAL CACTVS 3.341 18626 NT IDBIFFKSXLYUOT-UHFFFAOYSA-N InChIKey InChI 1.03 18626 NT InChI=1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24) InChI InChI 1.03 18626 NT O=C(Nc1cc(C(=O)NCCC(=[N@H])N)n(c1)C)c2cc(NC(=O)CNC(=[N@H])N)cn2C SMILES ACDLabs 10.04 18626 NT 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 N-[5-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]-4-(2-carbamimidamidoethanoylamino)-1-methyl-pyrrole-2-carboxamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18626 NT N-(5-{[(3Z)-3-amino-3-iminopropyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-4-[(N-carbamimidoylglycyl)amino]-1-methyl-1H-pyrrole-2-carboxamide 'SYSTEMATIC NAME' ACDLabs 10.04 18626 NT 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 C1 C1 . C . . N 0 . . . 1 no no . . . . 5.272 . 15.068 . 12.070 . 1.286 0.372 8.755 1 . 18626 NT N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 6.549 . 15.544 . 11.960 . 0.375 0.396 9.688 2 . 18626 NT N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 5.004 . 13.911 . 12.761 . 2.616 0.454 9.091 3 . 18626 NT N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 4.209 . 15.706 . 11.506 . 0.915 0.264 7.436 4 . 18626 NT C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 4.401 . 16.832 . 10.659 . -0.502 0.177 7.078 5 . 18626 NT C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 3.084 . 17.309 . 10.040 . -0.637 0.067 5.581 6 . 18626 NT O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 1.949 . 16.897 . 10.319 . 0.353 0.063 4.882 7 . 18626 NT N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . 3.283 . 18.296 . 9.075 . -1.859 -0.025 5.020 8 . 18626 NT C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 2.234 . 18.914 . 8.381 . -1.985 -0.127 3.622 9 . 18626 NT C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 2.451 . 20.066 . 7.589 . -0.931 -0.144 2.696 10 . 18626 NT C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 1.192 . 20.474 . 7.104 . -1.495 -0.255 1.443 11 . 18626 NT N5 N5 N5 N5 . N . . N 0 . . . 1 yes no . . . . 0.206 . 19.634 . 7.602 . -2.861 -0.299 1.601 12 . 18626 NT C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -1.202 . 19.721 . 7.251 . -3.843 -0.414 0.520 13 . 18626 NT C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 0.835 . 18.657 . 8.347 . -3.148 -0.226 2.927 14 . 18626 NT C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 0.991 . 21.417 . 6.095 . -0.770 -0.310 0.169 15 . 18626 NT O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -0.027 . 22.050 . 5.955 . -1.384 -0.311 -0.881 16 . 18626 NT N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 2.087 . 21.598 . 5.196 . 0.576 -0.360 0.163 17 . 18626 NT C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 2.046 . 22.509 . 4.147 . 1.276 -0.295 -1.055 18 . 18626 NT C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 3.118 . 22.748 . 3.279 . 0.707 -0.177 -2.330 19 . 18626 NT C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 2.770 . 23.902 . 2.530 . 1.745 -0.142 -3.237 20 . 18626 NT N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 1.585 . 24.395 . 2.941 . 2.921 -0.245 -2.529 21 . 18626 NT C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 0.882 . 25.491 . 2.345 . 4.267 -0.251 -3.107 22 . 18626 NT C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 1.104 . 23.508 . 3.857 . 2.627 -0.334 -1.206 23 . 18626 NT C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 3.594 . 24.611 . 1.621 . 1.619 -0.025 -4.693 24 . 18626 NT O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 3.448 . 25.766 . 1.212 . 2.608 -0.103 -5.398 25 . 18626 NT N8 N8 N8 N8 . N . . N 0 . . . 1 no no . . . . 4.704 . 23.889 . 1.182 . 0.408 0.168 -5.252 26 . 18626 NT C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 5.716 . 24.460 . 0.286 . 0.265 0.174 -6.710 27 . 18626 NT C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 6.882 . 25.195 . 1.044 . -1.199 0.412 -7.078 28 . 18626 NT C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 7.760 . 25.987 . 0.064 . -1.346 0.418 -8.578 29 . 18626 NT N9 N9 N9 N9 . N . . N 0 . . . 1 no no . . . . 7.363 . 27.236 . -0.248 . -0.309 0.237 -9.330 30 . 18626 NT N10 N10 N10 N10 . N . . N 0 . . . 1 no no . . . . 8.853 . 25.357 . -0.421 . -2.577 0.615 -9.145 31 . 18626 NT HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 7.332 . 14.896 . 12.042 . 0.637 0.472 10.619 32 . 18626 NT HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 4.051 . 13.555 . 12.843 . 2.878 0.530 10.022 33 . 18626 NT HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 5.387 . 14.007 . 13.701 . 3.293 0.436 8.397 34 . 18626 NT HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 3.567 . 15.975 . 12.252 . 1.592 0.246 6.742 35 . 18626 NT H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 4.920 . 17.659 . 11.195 . -1.021 1.071 7.425 36 . 18626 NT H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 5.166 . 16.624 . 9.875 . -0.942 -0.702 7.548 37 . 18626 NT HN4 HN4 HN4 HN4 . H . . N 0 . . . 1 no no . . . . 4.240 . 18.579 . 8.867 . -2.651 -0.021 5.579 38 . 18626 NT H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 3.419 . 20.554 . 7.387 . 0.122 -0.082 2.922 39 . 18626 NT H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . -1.994 . 19.046 . 7.651 . -4.194 0.578 0.240 40 . 18626 NT H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . -1.526 . 20.765 . 7.466 . -3.379 -0.893 -0.341 41 . 18626 NT H83 H83 H83 3H8 . H . . N 0 . . . 1 no no . . . . -1.263 . 19.669 . 6.138 . -4.687 -1.016 0.859 42 . 18626 NT H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 0.310 . 17.816 . 8.831 . -4.139 -0.241 3.358 43 . 18626 NT HN6 HN6 HN6 HN6 . H . . N 0 . . . 1 no no . . . . 2.940 . 21.050 . 5.308 . 1.063 -0.441 0.998 44 . 18626 NT H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 4.042 . 22.152 . 3.201 . -0.346 -0.121 -2.560 45 . 18626 NT H141 H141 H141 1H14 . H . . N 0 . . . 0 no no . . . . -0.098 . 25.898 . 2.685 . 4.595 -1.280 -3.254 46 . 18626 NT H142 H142 H142 2H14 . H . . N 0 . . . 0 no no . . . . 1.592 . 26.350 . 2.327 . 4.253 0.266 -4.066 47 . 18626 NT H143 H143 H143 3H14 . H . . N 0 . . . 0 no no . . . . 0.762 . 25.240 . 1.265 . 4.955 0.255 -2.430 48 . 18626 NT H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 0.097 . 23.587 . 4.300 . 3.347 -0.422 -0.406 49 . 18626 NT HN8 HN8 HN8 HN8 . H . . N 0 . . . 1 no no . . . . 4.776 . 22.929 . 1.521 . -0.369 0.303 -4.688 50 . 18626 NT H161 H161 H161 1H16 . H . . N 0 . . . 0 no no . . . . 6.121 . 23.679 . -0.399 . 0.880 0.969 -7.131 51 . 18626 NT H162 H162 H162 2H16 . H . . N 0 . . . 0 no no . . . . 5.243 . 25.137 . -0.462 . 0.589 -0.786 -7.110 52 . 18626 NT H171 H171 H171 1H17 . H . . N 0 . . . 0 no no . . . . 6.495 . 25.842 . 1.865 . -1.814 -0.382 -6.656 53 . 18626 NT H172 H172 H172 2H17 . H . . N 0 . . . 0 no no . . . . 7.485 . 24.485 . 1.657 . -1.523 1.373 -6.678 54 . 18626 NT HN9 HN9 HN9 HN9 . H . . N 0 . . . 1 no no . . . . 8.031 . 27.969 . -0.011 . -0.403 0.241 -10.295 55 . 18626 NT HN01 HN01 HN01 1HN0 . H . . N 0 . . . 0 no no . . . . 9.436 . 25.883 . -1.071 . -2.671 0.619 -10.111 56 . 18626 NT HN02 HN02 HN02 2HN0 . H . . N 0 . . . 0 no no . . . . 8.576 . 24.473 . -0.848 . -3.355 0.751 -8.582 57 . 18626 NT stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 N1 no N 1 . 18626 NT 2 . SING C1 N2 no N 2 . 18626 NT 3 . SING C1 N3 no N 3 . 18626 NT 4 . SING N1 HN1 no N 4 . 18626 NT 5 . SING N2 HN21 no N 5 . 18626 NT 6 . SING N2 HN22 no N 6 . 18626 NT 7 . SING N3 C2 no N 7 . 18626 NT 8 . SING N3 HN3 no N 8 . 18626 NT 9 . SING C2 C3 no N 9 . 18626 NT 10 . SING C2 H21 no N 10 . 18626 NT 11 . SING C2 H22 no N 11 . 18626 NT 12 . DOUB C3 O1 no N 12 . 18626 NT 13 . SING C3 N4 no N 13 . 18626 NT 14 . SING N4 C4 no N 14 . 18626 NT 15 . SING N4 HN4 no N 15 . 18626 NT 16 . SING C4 C5 yes N 16 . 18626 NT 17 . DOUB C4 C7 yes N 17 . 18626 NT 18 . DOUB C5 C6 yes N 18 . 18626 NT 19 . SING C5 H5 no N 19 . 18626 NT 20 . SING C6 N5 yes N 20 . 18626 NT 21 . SING C6 C9 no N 21 . 18626 NT 22 . SING N5 C8 no N 22 . 18626 NT 23 . SING N5 C7 yes N 23 . 18626 NT 24 . SING C8 H81 no N 24 . 18626 NT 25 . SING C8 H82 no N 25 . 18626 NT 26 . SING C8 H83 no N 26 . 18626 NT 27 . SING C7 H7 no N 27 . 18626 NT 28 . DOUB C9 O2 no N 28 . 18626 NT 29 . SING C9 N6 no N 29 . 18626 NT 30 . SING N6 C10 no N 30 . 18626 NT 31 . SING N6 HN6 no N 31 . 18626 NT 32 . SING C10 C11 yes N 32 . 18626 NT 33 . DOUB C10 C13 yes N 33 . 18626 NT 34 . DOUB C11 C12 yes N 34 . 18626 NT 35 . SING C11 H11 no N 35 . 18626 NT 36 . SING C12 N7 yes N 36 . 18626 NT 37 . SING C12 C15 no N 37 . 18626 NT 38 . SING N7 C14 no N 38 . 18626 NT 39 . SING N7 C13 yes N 39 . 18626 NT 40 . SING C14 H141 no N 40 . 18626 NT 41 . SING C14 H142 no N 41 . 18626 NT 42 . SING C14 H143 no N 42 . 18626 NT 43 . SING C13 H13 no N 43 . 18626 NT 44 . DOUB C15 O3 no N 44 . 18626 NT 45 . SING C15 N8 no N 45 . 18626 NT 46 . SING N8 C16 no N 46 . 18626 NT 47 . SING N8 HN8 no N 47 . 18626 NT 48 . SING C16 C17 no N 48 . 18626 NT 49 . SING C16 H161 no N 49 . 18626 NT 50 . SING C16 H162 no N 50 . 18626 NT 51 . SING C17 C18 no N 51 . 18626 NT 52 . SING C17 H171 no N 52 . 18626 NT 53 . SING C17 H172 no N 53 . 18626 NT 54 . DOUB C18 N9 no N 54 . 18626 NT 55 . SING C18 N10 no N 55 . 18626 NT 56 . SING N9 HN9 no N 56 . 18626 NT 57 . SING N10 HN01 no N 57 . 18626 NT 58 . SING N10 HN02 no N 58 . 18626 NT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1_D2O _Sample.Sf_category sample _Sample.Sf_framecode sample_1_D2O _Sample.Entry_ID 18626 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA (5'-D(*GP*GP*AP*TP*AP*TP*AP*TP*CP*C)-3')' 'natural abundance' . . 1 $DNA_10_mer . . 0.9 . . mM . . . . 18626 1 2 NETROPSIN 'natural abundance' . . 2 $entity_NT . . 0.9 . . mM . . . . 18626 1 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18626 1 stop_ save_ save_sample_1_H2O _Sample.Sf_category sample _Sample.Sf_framecode sample_1_H2O _Sample.Entry_ID 18626 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA (5'-D(*GP*GP*AP*TP*AP*TP*AP*TP*CP*C)-3')' 'natural abundance' . . 1 $DNA_10_mer . . 0.9 . . mM . . . . 18626 2 2 NETROPSIN 'natural abundance' . . 2 $entity_NT . . 0.9 . . mM . . . . 18626 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18626 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18626 2 stop_ save_ save_sample_1_Pf1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1_Pf1 _Sample.Entry_ID 18626 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA (5'-D(*GP*GP*AP*TP*AP*TP*AP*TP*CP*C)-3')' 'natural abundance' . . 1 $DNA_10_mer . . 0.6 . . mM . . . . 18626 3 2 'Pf1 phage' 'natural abundance' . . . . . . 9 . . mg/mL . . . . 18626 3 3 NETROPSIN 'natural abundance' . . 2 $entity_NT . . 0.6 . . mM . . . . 18626 3 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18626 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18626 _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 7 . pH 18626 1 pressure 1 . atm 18626 1 temperature 278 . K 18626 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 18626 _Software.ID 1 _Software.Name AMBER _Software.Version 9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 18626 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18626 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18626 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'QXI probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18626 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'TXI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18626 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 'QXI probe' . . 18626 1 2 spectrometer_2 Bruker Avance . 500 'TXI cryoprobe' . . 18626 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 18626 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18626 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_1_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18626 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18626 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_1_Pf1 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18626 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 3 $sample_1_Pf1 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18626 1 6 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 3 $sample_1_Pf1 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18626 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18626 _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 water protons . . . . ppm 5 internal direct 1.0 . . . . . . . . . 18626 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18626 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 18626 1 2 '2D 1H-1H NOESY' . . . 18626 1 3 '2D DQF-COSY' . . . 18626 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 DG H1 H 1 12.93 . . 1 . . . . 1 DG H1 . 18626 1 2 . 1 1 1 1 DG H1' H 1 5.611 . . 1 . . . . 1 DG H1' . 18626 1 3 . 1 1 1 1 DG H2' H 1 2.537 . . 1 . . . . 1 DG H2' . 18626 1 4 . 1 1 1 1 DG H2'' H 1 2.718 . . 1 . . . . 1 DG H2'' . 18626 1 5 . 1 1 1 1 DG H3' H 1 4.813 . . 1 . . . . 1 DG H3' . 18626 1 6 . 1 1 1 1 DG H4' H 1 4.169 . . 1 . . . . 1 DG H4' . 18626 1 7 . 1 1 1 1 DG H5' H 1 3.656 . . 1 . . . . 1 DG H5' . 18626 1 8 . 1 1 1 1 DG H5'' H 1 3.656 . . 1 . . . . 1 DG H5'' . 18626 1 9 . 1 1 1 1 DG H8 H 1 7.835 . . 1 . . . . 1 DG H8 . 18626 1 10 . 1 1 2 2 DG H1 H 1 12.88 . . 1 . . . . 2 DG H1 . 18626 1 11 . 1 1 2 2 DG H1' H 1 5.721 . . 1 . . . . 2 DG H1' . 18626 1 12 . 1 1 2 2 DG H2' H 1 2.671 . . 1 . . . . 2 DG H2' . 18626 1 13 . 1 1 2 2 DG H2'' H 1 2.825 . . 1 . . . . 2 DG H2'' . 18626 1 14 . 1 1 2 2 DG H3' H 1 5.023 . . 1 . . . . 2 DG H3' . 18626 1 15 . 1 1 2 2 DG H4' H 1 4.398 . . 1 . . . . 2 DG H4' . 18626 1 16 . 1 1 2 2 DG H5' H 1 4.077 . . 2 . . . . 2 DG H5' . 18626 1 17 . 1 1 2 2 DG H5'' H 1 4.149 . . 2 . . . . 2 DG H5'' . 18626 1 18 . 1 1 2 2 DG H8 H 1 7.825 . . 1 . . . . 2 DG H8 . 18626 1 19 . 1 1 3 3 DA H1' H 1 6.173 . . 1 . . . . 3 DA H1' . 18626 1 20 . 1 1 3 3 DA H2 H 1 7.807 . . 1 . . . . 3 DA H2 . 18626 1 21 . 1 1 3 3 DA H2' H 1 2.617 . . 1 . . . . 3 DA H2' . 18626 1 22 . 1 1 3 3 DA H2'' H 1 2.904 . . 1 . . . . 3 DA H2'' . 18626 1 23 . 1 1 3 3 DA H3' H 1 5.032 . . 1 . . . . 3 DA H3' . 18626 1 24 . 1 1 3 3 DA H4' H 1 4.472 . . 1 . . . . 3 DA H4' . 18626 1 25 . 1 1 3 3 DA H5' H 1 4.244 . . 2 . . . . 3 DA H5' . 18626 1 26 . 1 1 3 3 DA H8 H 1 8.236 . . 1 . . . . 3 DA H8 . 18626 1 27 . 1 1 3 3 DA H61 H 1 7.43 . . 1 . . . . 3 DA H61 . 18626 1 28 . 1 1 3 3 DA H62 H 1 6.02 . . 1 . . . . 3 DA H62 . 18626 1 29 . 1 1 4 4 DT H1' H 1 5.177 . . 1 . . . . 4 DT H1' . 18626 1 30 . 1 1 4 4 DT H2' H 1 2.241 . . 1 . . . . 4 DT H2' . 18626 1 31 . 1 1 4 4 DT H2'' H 1 2.395 . . 1 . . . . 4 DT H2'' . 18626 1 32 . 1 1 4 4 DT H3 H 1 13.91 . . 1 . . . . 4 DT H3 . 18626 1 33 . 1 1 4 4 DT H3' H 1 4.871 . . 1 . . . . 4 DT H3' . 18626 1 34 . 1 1 4 4 DT H4' H 1 4.121 . . 1 . . . . 4 DT H4' . 18626 1 35 . 1 1 4 4 DT H6 H 1 7.263 . . 1 . . . . 4 DT H6 . 18626 1 36 . 1 1 4 4 DT H71 H 1 1.372 . . 1 . . . . 4 DT H71 . 18626 1 37 . 1 1 4 4 DT H72 H 1 1.372 . . 1 . . . . 4 DT H72 . 18626 1 38 . 1 1 4 4 DT H73 H 1 1.372 . . 1 . . . . 4 DT H73 . 18626 1 39 . 1 1 5 5 DA H1' H 1 6.143 . . 1 . . . . 5 DA H1' . 18626 1 40 . 1 1 5 5 DA H2 H 1 7.64 . . 1 . . . . 5 DA H2 . 18626 1 41 . 1 1 5 5 DA H2' H 1 2.587 . . 1 . . . . 5 DA H2' . 18626 1 42 . 1 1 5 5 DA H2'' H 1 2.817 . . 1 . . . . 5 DA H2'' . 18626 1 43 . 1 1 5 5 DA H3' H 1 4.987 . . 1 . . . . 5 DA H3' . 18626 1 44 . 1 1 5 5 DA H8 H 1 8.283 . . 1 . . . . 5 DA H8 . 18626 1 45 . 1 1 6 6 DT H1' H 1 5.24 . . 1 . . . . 6 DT H1' . 18626 1 46 . 1 1 6 6 DT H2' H 1 1.749 . . 1 . . . . 6 DT H2' . 18626 1 47 . 1 1 6 6 DT H2'' H 1 2.341 . . 1 . . . . 6 DT H2'' . 18626 1 48 . 1 1 6 6 DT H3 H 1 13.26 . . 1 . . . . 6 DT H3 . 18626 1 49 . 1 1 6 6 DT H3' H 1 4.709 . . 1 . . . . 6 DT H3' . 18626 1 50 . 1 1 6 6 DT H4' H 1 4.085 . . 1 . . . . 6 DT H4' . 18626 1 51 . 1 1 6 6 DT H6 H 1 6.892 . . 1 . . . . 6 DT H6 . 18626 1 52 . 1 1 6 6 DT H71 H 1 1.321 . . 1 . . . . 6 DT H71 . 18626 1 53 . 1 1 6 6 DT H72 H 1 1.321 . . 1 . . . . 6 DT H72 . 18626 1 54 . 1 1 6 6 DT H73 H 1 1.321 . . 1 . . . . 6 DT H73 . 18626 1 55 . 1 1 7 7 DA H1' H 1 5.652 . . 1 . . . . 7 DA H1' . 18626 1 56 . 1 1 7 7 DA H2 H 1 7.243 . . 1 . . . . 7 DA H2 . 18626 1 57 . 1 1 7 7 DA H2' H 1 2.345 . . 1 . . . . 7 DA H2' . 18626 1 58 . 1 1 7 7 DA H2'' H 1 2.744 . . 1 . . . . 7 DA H2'' . 18626 1 59 . 1 1 7 7 DA H3' H 1 4.858 . . 1 . . . . 7 DA H3' . 18626 1 60 . 1 1 7 7 DA H8 H 1 8.203 . . 1 . . . . 7 DA H8 . 18626 1 61 . 1 1 8 8 DT H1' H 1 5.758 . . 1 . . . . 8 DT H1' . 18626 1 62 . 1 1 8 8 DT H2' H 1 2.082 . . 1 . . . . 8 DT H2' . 18626 1 63 . 1 1 8 8 DT H2'' H 1 2.343 . . 1 . . . . 8 DT H2'' . 18626 1 64 . 1 1 8 8 DT H3 H 1 13.72 . . 1 . . . . 8 DT H3 . 18626 1 65 . 1 1 8 8 DT H3' H 1 4.826 . . 1 . . . . 8 DT H3' . 18626 1 66 . 1 1 8 8 DT H6 H 1 7.1 . . 1 . . . . 8 DT H6 . 18626 1 67 . 1 1 8 8 DT H71 H 1 1.216 . . 1 . . . . 8 DT H71 . 18626 1 68 . 1 1 8 8 DT H72 H 1 1.216 . . 1 . . . . 8 DT H72 . 18626 1 69 . 1 1 8 8 DT H73 H 1 1.216 . . 1 . . . . 8 DT H73 . 18626 1 70 . 1 1 9 9 DC H1' H 1 5.896 . . 1 . . . . 9 DC H1' . 18626 1 71 . 1 1 9 9 DC H2' H 1 2.195 . . 1 . . . . 9 DC H2' . 18626 1 72 . 1 1 9 9 DC H2'' H 1 2.461 . . 1 . . . . 9 DC H2'' . 18626 1 73 . 1 1 9 9 DC H3' H 1 4.752 . . 1 . . . . 9 DC H3' . 18626 1 74 . 1 1 9 9 DC H4' H 1 4.118 . . 1 . . . . 9 DC H4' . 18626 1 75 . 1 1 9 9 DC H5 H 1 5.525 . . 1 . . . . 9 DC H5 . 18626 1 76 . 1 1 9 9 DC H6 H 1 7.537 . . 1 . . . . 9 DC H6 . 18626 1 77 . 1 1 9 9 DC H41 H 1 8.31 . . 1 . . . . 9 DC H41 . 18626 1 78 . 1 1 9 9 DC H42 H 1 6.83 . . 1 . . . . 9 DC H42 . 18626 1 79 . 1 1 10 10 DC H1' H 1 6.206 . . 1 . . . . 10 DC H1' . 18626 1 80 . 1 1 10 10 DC H2' H 1 2.238 . . 1 . . . . 10 DC H2' . 18626 1 81 . 1 1 10 10 DC H2'' H 1 2.238 . . 1 . . . . 10 DC H2'' . 18626 1 82 . 1 1 10 10 DC H3' H 1 4.554 . . 1 . . . . 10 DC H3' . 18626 1 83 . 1 1 10 10 DC H4' H 1 4.015 . . 1 . . . . 10 DC H4' . 18626 1 84 . 1 1 10 10 DC H5 H 1 5.662 . . 1 . . . . 10 DC H5 . 18626 1 85 . 1 1 10 10 DC H6 H 1 7.616 . . 1 . . . . 10 DC H6 . 18626 1 86 . 1 1 10 10 DC H41 H 1 8.38 . . 1 . . . . 10 DC H41 . 18626 1 87 . 1 1 10 10 DC H42 H 1 7.15 . . 1 . . . . 10 DC H42 . 18626 1 88 . 2 1 1 1 DG H1 H 1 12.98 . . 1 . . . 2 11 DG H1 . 18626 1 89 . 2 1 1 1 DG H1' H 1 5.611 . . 1 . . . 2 11 DG H1' . 18626 1 90 . 2 1 1 1 DG H2' H 1 2.537 . . 1 . . . 2 11 DG H2' . 18626 1 91 . 2 1 1 1 DG H2'' H 1 2.718 . . 1 . . . 2 11 DG H2'' . 18626 1 92 . 2 1 1 1 DG H3' H 1 4.813 . . 1 . . . 2 11 DG H3' . 18626 1 93 . 2 1 1 1 DG H4' H 1 4.169 . . 1 . . . 2 11 DG H4' . 18626 1 94 . 2 1 1 1 DG H5' H 1 3.656 . . 1 . . . 2 11 DG H5' . 18626 1 95 . 2 1 1 1 DG H5'' H 1 3.656 . . 1 . . . 2 11 DG H5'' . 18626 1 96 . 2 1 1 1 DG H8 H 1 7.835 . . 1 . . . 2 11 DG H8 . 18626 1 97 . 2 1 2 2 DG H1 H 1 12.85 . . 1 . . . 2 12 DG H1 . 18626 1 98 . 2 1 2 2 DG H1' H 1 5.718 . . 1 . . . 2 12 DG H1' . 18626 1 99 . 2 1 2 2 DG H2' H 1 2.672 . . 1 . . . 2 12 DG H2' . 18626 1 100 . 2 1 2 2 DG H2'' H 1 2.823 . . 1 . . . 2 12 DG H2'' . 18626 1 101 . 2 1 2 2 DG H3' H 1 5.02 . . 1 . . . 2 12 DG H3' . 18626 1 102 . 2 1 2 2 DG H4' H 1 4.399 . . 1 . . . 2 12 DG H4' . 18626 1 103 . 2 1 2 2 DG H5' H 1 4.077 . . 2 . . . 2 12 DG H5' . 18626 1 104 . 2 1 2 2 DG H5'' H 1 4.149 . . 2 . . . 2 12 DG H5'' . 18626 1 105 . 2 1 2 2 DG H8 H 1 7.82 . . 1 . . . 2 12 DG H8 . 18626 1 106 . 2 1 3 3 DA H1' H 1 6.248 . . 1 . . . 2 13 DA H1' . 18626 1 107 . 2 1 3 3 DA H2 H 1 7.792 . . 1 . . . 2 13 DA H2 . 18626 1 108 . 2 1 3 3 DA H2' H 1 2.628 . . 1 . . . 2 13 DA H2' . 18626 1 109 . 2 1 3 3 DA H2'' H 1 2.969 . . 1 . . . 2 13 DA H2'' . 18626 1 110 . 2 1 3 3 DA H3' H 1 5.034 . . 1 . . . 2 13 DA H3' . 18626 1 111 . 2 1 3 3 DA H4' H 1 4.495 . . 1 . . . 2 13 DA H4' . 18626 1 112 . 2 1 3 3 DA H5' H 1 4.251 . . 2 . . . 2 13 DA H5' . 18626 1 113 . 2 1 3 3 DA H8 H 1 8.214 . . 1 . . . 2 13 DA H8 . 18626 1 114 . 2 1 3 3 DA H61 H 1 7.42 . . 1 . . . 2 13 DA H61 . 18626 1 115 . 2 1 3 3 DA H62 H 1 6.01 . . 1 . . . 2 13 DA H62 . 18626 1 116 . 2 1 4 4 DT H1' H 1 5.458 . . 1 . . . 2 14 DT H1' . 18626 1 117 . 2 1 4 4 DT H2' H 1 2.201 . . 1 . . . 2 14 DT H2' . 18626 1 118 . 2 1 4 4 DT H2'' H 1 2.449 . . 1 . . . 2 14 DT H2'' . 18626 1 119 . 2 1 4 4 DT H3 H 1 13.9 . . 1 . . . 2 14 DT H3 . 18626 1 120 . 2 1 4 4 DT H3' H 1 4.889 . . 1 . . . 2 14 DT H3' . 18626 1 121 . 2 1 4 4 DT H4' H 1 4.218 . . 1 . . . 2 14 DT H4' . 18626 1 122 . 2 1 4 4 DT H6 H 1 7.194 . . 1 . . . 2 14 DT H6 . 18626 1 123 . 2 1 4 4 DT H71 H 1 1.384 . . 1 . . . 2 14 DT H71 . 18626 1 124 . 2 1 4 4 DT H72 H 1 1.384 . . 1 . . . 2 14 DT H72 . 18626 1 125 . 2 1 4 4 DT H73 H 1 1.384 . . 1 . . . 2 14 DT H73 . 18626 1 126 . 2 1 5 5 DA H1' H 1 6.097 . . 1 . . . 2 15 DA H1' . 18626 1 127 . 2 1 5 5 DA H2 H 1 7.627 . . 1 . . . 2 15 DA H2 . 18626 1 128 . 2 1 5 5 DA H2' H 1 2.609 . . 1 . . . 2 15 DA H2' . 18626 1 129 . 2 1 5 5 DA H2'' H 1 2.819 . . 1 . . . 2 15 DA H2'' . 18626 1 130 . 2 1 5 5 DA H3' H 1 5.018 . . 1 . . . 2 15 DA H3' . 18626 1 131 . 2 1 5 5 DA H8 H 1 8.295 . . 1 . . . 2 15 DA H8 . 18626 1 132 . 2 1 6 6 DT H1' H 1 5.245 . . 1 . . . 2 16 DT H1' . 18626 1 133 . 2 1 6 6 DT H2' H 1 1.805 . . 1 . . . 2 16 DT H2' . 18626 1 134 . 2 1 6 6 DT H2'' H 1 2.282 . . 1 . . . 2 16 DT H2'' . 18626 1 135 . 2 1 6 6 DT H3 H 1 13.67 . . 1 . . . 2 16 DT H3 . 18626 1 136 . 2 1 6 6 DT H3' H 1 4.737 . . 1 . . . 2 16 DT H3' . 18626 1 137 . 2 1 6 6 DT H4' H 1 4.064 . . 1 . . . 2 16 DT H4' . 18626 1 138 . 2 1 6 6 DT H6 H 1 6.944 . . 1 . . . 2 16 DT H6 . 18626 1 139 . 2 1 6 6 DT H71 H 1 1.247 . . 1 . . . 2 16 DT H71 . 18626 1 140 . 2 1 6 6 DT H72 H 1 1.247 . . 1 . . . 2 16 DT H72 . 18626 1 141 . 2 1 6 6 DT H73 H 1 1.247 . . 1 . . . 2 16 DT H73 . 18626 1 142 . 2 1 7 7 DA H1' H 1 5.705 . . 1 . . . 2 17 DA H1' . 18626 1 143 . 2 1 7 7 DA H2 H 1 7.48 . . 1 . . . 2 17 DA H2 . 18626 1 144 . 2 1 7 7 DA H2' H 1 2.36 . . 1 . . . 2 17 DA H2' . 18626 1 145 . 2 1 7 7 DA H2'' H 1 2.754 . . 1 . . . 2 17 DA H2'' . 18626 1 146 . 2 1 7 7 DA H3' H 1 4.86 . . 1 . . . 2 17 DA H3' . 18626 1 147 . 2 1 7 7 DA H4' H 1 3.82 . . 1 . . . 2 17 DA H4' . 18626 1 148 . 2 1 7 7 DA H8 H 1 8.337 . . 1 . . . 2 17 DA H8 . 18626 1 149 . 2 1 8 8 DT H1' H 1 5.694 . . 1 . . . 2 18 DT H1' . 18626 1 150 . 2 1 8 8 DT H2' H 1 2.069 . . 1 . . . 2 18 DT H2' . 18626 1 151 . 2 1 8 8 DT H2'' H 1 2.268 . . 1 . . . 2 18 DT H2'' . 18626 1 152 . 2 1 8 8 DT H3 H 1 13.78 . . 1 . . . 2 18 DT H3 . 18626 1 153 . 2 1 8 8 DT H3' H 1 4.821 . . 1 . . . 2 18 DT H3' . 18626 1 154 . 2 1 8 8 DT H6 H 1 7.155 . . 1 . . . 2 18 DT H6 . 18626 1 155 . 2 1 8 8 DT H71 H 1 1.339 . . 1 . . . 2 18 DT H71 . 18626 1 156 . 2 1 8 8 DT H72 H 1 1.339 . . 1 . . . 2 18 DT H72 . 18626 1 157 . 2 1 8 8 DT H73 H 1 1.339 . . 1 . . . 2 18 DT H73 . 18626 1 158 . 2 1 9 9 DC H1' H 1 5.881 . . 1 . . . 2 19 DC H1' . 18626 1 159 . 2 1 9 9 DC H2' H 1 2.207 . . 1 . . . 2 19 DC H2' . 18626 1 160 . 2 1 9 9 DC H2'' H 1 2.469 . . 1 . . . 2 19 DC H2'' . 18626 1 161 . 2 1 9 9 DC H3' H 1 4.781 . . 1 . . . 2 19 DC H3' . 18626 1 162 . 2 1 9 9 DC H4' H 1 4.077 . . 1 . . . 2 19 DC H4' . 18626 1 163 . 2 1 9 9 DC H5 H 1 5.566 . . 1 . . . 2 19 DC H5 . 18626 1 164 . 2 1 9 9 DC H6 H 1 7.601 . . 1 . . . 2 19 DC H6 . 18626 1 165 . 2 1 9 9 DC H41 H 1 8.31 . . 1 . . . 2 19 DC H41 . 18626 1 166 . 2 1 9 9 DC H42 H 1 6.83 . . 1 . . . 2 19 DC H42 . 18626 1 167 . 2 1 10 10 DC H1' H 1 6.197 . . 1 . . . 2 20 DC H1' . 18626 1 168 . 2 1 10 10 DC H2' H 1 2.238 . . 1 . . . 2 20 DC H2' . 18626 1 169 . 2 1 10 10 DC H2'' H 1 2.238 . . 1 . . . 2 20 DC H2'' . 18626 1 170 . 2 1 10 10 DC H3' H 1 4.55 . . 1 . . . 2 20 DC H3' . 18626 1 171 . 2 1 10 10 DC H4' H 1 4.015 . . 1 . . . 2 20 DC H4' . 18626 1 172 . 2 1 10 10 DC H5 H 1 5.691 . . 1 . . . 2 20 DC H5 . 18626 1 173 . 2 1 10 10 DC H6 H 1 7.628 . . 1 . . . 2 20 DC H6 . 18626 1 174 . 2 1 10 10 DC H41 H 1 8.35 . . 1 . . . 2 20 DC H41 . 18626 1 175 . 2 1 10 10 DC H42 H 1 7.16 . . 1 . . . 2 20 DC H42 . 18626 1 176 . 3 2 1 1 NT H11 H 1 6.599 . . 1 . . . . 21 NT H11 . 18626 1 177 . 3 2 1 1 NT H13 H 1 7.668 . . 1 . . . . 21 NT H13 . 18626 1 178 . 3 2 1 1 NT H141 H 1 3.956 . . 1 . . . . 21 NT H141 . 18626 1 179 . 3 2 1 1 NT H142 H 1 3.956 . . 1 . . . . 21 NT H142 . 18626 1 180 . 3 2 1 1 NT H143 H 1 3.956 . . 1 . . . . 21 NT H143 . 18626 1 181 . 3 2 1 1 NT H161 H 1 2.559 . . 4 . . . . 21 NT H161 . 18626 1 182 . 3 2 1 1 NT H162 H 1 2.851 . . 4 . . . . 21 NT H162 . 18626 1 183 . 3 2 1 1 NT H171 H 1 3.557 . . 4 . . . . 21 NT H171 . 18626 1 184 . 3 2 1 1 NT H172 H 1 3.721 . . 4 . . . . 21 NT H172 . 18626 1 185 . 3 2 1 1 NT H21 H 1 4.004 . . 2 . . . . 21 NT H21 . 18626 1 186 . 3 2 1 1 NT H22 H 1 4.092 . . 2 . . . . 21 NT H22 . 18626 1 187 . 3 2 1 1 NT H5 H 1 6.702 . . 1 . . . . 21 NT H5 . 18626 1 188 . 3 2 1 1 NT H7 H 1 7.486 . . 1 . . . . 21 NT H7 . 18626 1 189 . 3 2 1 1 NT H81 H 1 4.021 . . 1 . . . . 21 NT H81 . 18626 1 190 . 3 2 1 1 NT H82 H 1 4.021 . . 1 . . . . 21 NT H82 . 18626 1 191 . 3 2 1 1 NT H83 H 1 4.021 . . 1 . . . . 21 NT H83 . 18626 1 192 . 3 2 1 1 NT HN01 H 1 8.442 . . 4 . . . . 21 NT HN01 . 18626 1 193 . 3 2 1 1 NT HN02 H 1 8.442 . . 4 . . . . 21 NT HN02 . 18626 1 194 . 3 2 1 1 NT HN10 H 1 8.442 . . 4 . . . . 21 NT HN10 . 18626 1 195 . 3 2 1 1 NT HN4 H 1 8.919 . . 1 . . . . 21 NT HN4 . 18626 1 196 . 3 2 1 1 NT HN6 H 1 9.284 . . 1 . . . . 21 NT HN6 . 18626 1 197 . 3 2 1 1 NT HN8 H 1 8.919 . . 1 . . . . 21 NT HN8 . 18626 1 198 . 3 2 1 1 NT HN9 H 1 8.442 . . 4 . . . . 21 NT HN9 . 18626 1 stop_ save_