data_34221 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34221 _Entry.Title ; The 1,8-bis(aminomethyl)anthracene and Quadruplex-duplex junction complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-12-20 _Entry.Accession_date 2017-12-20 _Entry.Last_release_date 2018-01-16 _Entry.Original_release_date 2018-01-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34221 stop_ 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.ORCID _Entry_author.Entry_ID 1 A. Santana A. . . . 34221 2 I. Serrano I. . . . 34221 3 L. Montalvillo-Jimenez L. . . . 34221 4 F. Corzana F. . . . 34221 5 A. Bastida A. . . . 34221 6 J. Jimenez-Barbero J. . . . 34221 7 C. Gonzalez C. . . . 34221 8 J. Asensio J. L. . . 34221 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34221 Junction . 34221 Quadruplex . 34221 'ligand-DNA complex' . 34221 'non canonical DNA strucute' . 34221 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34221 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 233 34221 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-04-03 . original BMRB . 34221 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6FC9 . 34221 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34221 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Minimalistic scaffolds for the selective recognition of Quad-ruplex-Duplex Junctions: Targeting the G4 Hot-Spot ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Santana A. . . . 34221 1 2 I. Serrano I. . . . 34221 1 3 L. Montalvillo-Jimenez L. . . . 34221 1 4 F. Corzana F. . . . 34221 1 5 A. Bastida A. . . . 34221 1 6 J. Jimenez-Barbero J. . . . 34221 1 7 C. Gonzalez C. . . . 34221 1 8 J. Asensio J. L. . . 34221 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34221 _Assembly.ID 1 _Assembly.Name 'DNA (27-MER)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 entity_1 1 $entity_1 A A yes . . . . . . 34221 1 2 entity_2 2 $entity_D5B B B no . . . . . . 34221 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34221 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGTTGGCGCGAAGCATTCGC GGGTTGG ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8445.403 _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 . 34221 1 2 . DG . 34221 1 3 . DT . 34221 1 4 . DT . 34221 1 5 . DG . 34221 1 6 . DG . 34221 1 7 . DC . 34221 1 8 . DG . 34221 1 9 . DC . 34221 1 10 . DG . 34221 1 11 . DA . 34221 1 12 . DA . 34221 1 13 . DG . 34221 1 14 . DC . 34221 1 15 . DA . 34221 1 16 . DT . 34221 1 17 . DT . 34221 1 18 . DC . 34221 1 19 . DG . 34221 1 20 . DC . 34221 1 21 . DG . 34221 1 22 . DG . 34221 1 23 . DG . 34221 1 24 . DT . 34221 1 25 . DT . 34221 1 26 . DG . 34221 1 27 . DG . 34221 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 34221 1 . DG 2 2 34221 1 . DT 3 3 34221 1 . DT 4 4 34221 1 . DG 5 5 34221 1 . DG 6 6 34221 1 . DC 7 7 34221 1 . DG 8 8 34221 1 . DC 9 9 34221 1 . DG 10 10 34221 1 . DA 11 11 34221 1 . DA 12 12 34221 1 . DG 13 13 34221 1 . DC 14 14 34221 1 . DA 15 15 34221 1 . DT 16 16 34221 1 . DT 17 17 34221 1 . DC 18 18 34221 1 . DG 19 19 34221 1 . DC 20 20 34221 1 . DG 21 21 34221 1 . DG 22 22 34221 1 . DG 23 23 34221 1 . DT 24 24 34221 1 . DT 25 25 34221 1 . DG 26 26 34221 1 . DG 27 27 34221 1 stop_ save_ save_entity_D5B _Entity.Sf_category entity _Entity.Sf_framecode entity_D5B _Entity.Entry_ID 34221 _Entity.ID 2 _Entity.BMRB_code D5B _Entity.Name entity_D5B _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 D5B _Entity.Nonpolymer_comp_label $chem_comp_D5B _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 236.312 _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 [8-(aminomethyl)anthracen-1-yl]methanamine BMRB 34221 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID [8-(aminomethyl)anthracen-1-yl]methanamine BMRB 34221 2 D5B 'Three letter code' 34221 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 D5B $chem_comp_D5B 34221 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 34221 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 34221 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 34221 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34221 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_D5B _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_D5B _Chem_comp.Entry_ID 34221 _Chem_comp.ID D5B _Chem_comp.Provenance PDB _Chem_comp.Name [8-(aminomethyl)anthracen-1-yl]methanamine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code D5B _Chem_comp.PDB_code D5B _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-12-21 _Chem_comp.Modified_date 2017-12-21 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code D5B _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 18 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C16H16N2/c17-9-13-5-1-3-11-7-12-4-2-6-14(10-18)16(12)8-15(11)13/h1-8H,9-10,17-18H2 _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 'C16 H16 N2' _Chem_comp.Formula_weight 236.312 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6FC9 _Chem_comp.Processing_site EBI _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 InChI=1S/C16H16N2/c17-9-13-5-1-3-11-7-12-4-2-6-14(10-18)16(12)8-15(11)13/h1-8H,9-10,17-18H2 InChI InChI 1.03 34221 D5B NCc1cccc2cc3cccc(CN)c3cc12 SMILES CACTVS 3.385 34221 D5B NCc1cccc2cc3cccc(CN)c3cc12 SMILES_CANONICAL CACTVS 3.385 34221 D5B NTFMELQYTBAEQP-UHFFFAOYSA-N InChIKey InChI 1.03 34221 D5B c1cc2cc3cccc(c3cc2c(c1)CN)CN SMILES 'OpenEye OEToolkits' 2.0.6 34221 D5B c1cc2cc3cccc(c3cc2c(c1)CN)CN SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34221 D5B 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 [8-(aminomethyl)anthracen-1-yl]methanamine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34221 D5B 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 yes no . . . . 20.217 . 23.426 . 28.139 . -3.595 0.084 -0.259 1 . 34221 D5B C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 19.069 . 22.742 . 27.705 . -3.601 1.480 -0.257 2 . 34221 D5B C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 19.163 . 21.407 . 27.291 . -2.453 2.199 -0.175 3 . 34221 D5B C5 C5 C5 C4 . C . . N 0 . . . 1 yes no . . . . 21.575 . 21.450 . 27.694 . -1.208 0.060 -0.083 4 . 34221 D5B C6 C6 C6 C5 . C . . N 0 . . . 1 yes no . . . . 21.472 . 22.788 . 28.135 . -2.440 -0.624 -0.172 5 . 34221 D5B C7 C7 C7 C6 . C . . N 0 . . . 1 yes no . . . . 20.479 . 19.422 . 26.888 . -0.017 2.234 -0.000 6 . 34221 D5B C8 C8 C8 C7 . C . . N 0 . . . 1 yes no . . . . 21.708 . 18.747 . 26.913 . 1.188 1.538 0.085 7 . 34221 D5B C9 C9 C9 C8 . C . . N 0 . . . 1 yes no . . . . 22.889 . 19.419 . 27.308 . 1.195 0.072 0.084 8 . 34221 D5B C11 C11 C11 C9 . C . . N 0 . . . 1 yes no . . . . 21.744 . 17.388 . 26.569 . 2.419 2.222 0.175 9 . 34221 D5B C12 C12 C12 C10 . C . . N 0 . . . 1 yes no . . . . 22.955 . 16.685 . 26.642 . 3.574 1.514 0.257 10 . 34221 D5B C13 C13 C13 C11 . C . . N 0 . . . 1 yes no . . . . 24.137 . 17.350 . 27.010 . 3.581 0.119 0.256 11 . 34221 D5B C14 C14 C14 C12 . C . . N 0 . . . 1 yes no . . . . 24.118 . 18.721 . 27.331 . 2.432 -0.600 0.172 12 . 34221 D5B N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 22.721 . 23.576 . 30.102 . -2.343 -2.621 1.208 13 . 34221 D5B N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 26.029 . 20.121 . 26.608 . 2.352 -2.602 -1.204 14 . 34221 D5B C4 C4 C4 C13 . C . . N 0 . . . 1 yes no . . . . 20.409 . 20.765 . 27.282 . -1.215 1.527 -0.087 15 . 34221 D5B C10 C10 C10 C14 . C . . N 0 . . . 1 yes no . . . . 22.811 . 20.769 . 27.695 . -0.004 -0.635 0.007 16 . 34221 D5B C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 22.672 . 23.556 . 28.634 . -2.472 -2.130 -0.170 17 . 34221 D5B C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 25.413 . 19.393 . 27.735 . 2.479 -2.107 0.174 18 . 34221 D5B H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 20.136 . 24.448 . 28.478 . -4.533 -0.446 -0.326 19 . 34221 D5B H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 18.114 . 23.246 . 27.691 . -4.545 2.001 -0.324 20 . 34221 D5B H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 18.277 . 20.873 . 26.979 . -2.487 3.279 -0.176 21 . 34221 D5B H7 H7 H7 H4 . H . . N 0 . . . 1 no no . . . . 19.586 . 18.907 . 26.565 . -0.022 3.314 0.001 22 . 34221 D5B 1H1 1H1 1H1 H5 . H . . N 0 . . . 0 no no . . . . 20.843 . 16.885 . 26.249 . 2.442 3.302 0.178 23 . 34221 D5B 2H1 2H1 2H1 H6 . H . . N 0 . . . 0 no no . . . . 22.979 . 15.629 . 26.415 . 4.513 2.044 0.326 24 . 34221 D5B 3H1 3H1 3H1 H7 . H . . N 0 . . . 0 no no . . . . 25.068 . 16.805 . 27.047 . 4.524 -0.403 0.323 25 . 34221 D5B 3HN1 3HN1 3HN1 H8 . H . . N 0 . . . 0 no no . . . . 23.524 . 24.090 . 30.402 . -2.362 -3.630 1.236 26 . 34221 D5B 2HN1 2HN1 2HN1 H9 . H . . N 0 . . . 0 no no . . . . 21.894 . 24.012 . 30.457 . -1.505 -2.263 1.642 27 . 34221 D5B 1HN2 1HN2 1HN2 H11 . H . . N 0 . . . 0 no no . . . . 26.879 . 20.550 . 26.913 . 3.065 -2.205 -1.798 28 . 34221 D5B 3HN2 3HN2 3HN2 H12 . H . . N 0 . . . 0 no no . . . . 26.226 . 19.481 . 25.866 . 2.381 -3.610 -1.229 29 . 34221 D5B H10 H10 H10 H14 . H . . N 0 . . . 1 no no . . . . 23.707 . 21.290 . 27.996 . 0.001 -1.715 0.011 30 . 34221 D5B 1H15 1H15 1H15 H15 . H . . N 0 . . . 0 no no . . . . 23.587 . 23.079 . 28.252 . -3.417 -2.474 -0.592 31 . 34221 D5B 2H15 2H15 2H15 H16 . H . . N 0 . . . 0 no no . . . . 22.615 . 24.590 . 28.263 . -1.646 -2.512 -0.771 32 . 34221 D5B 1H16 1H16 1H16 H17 . H . . N 0 . . . 0 no no . . . . 26.117 . 18.625 . 28.090 . 3.428 -2.441 0.594 33 . 34221 D5B 2H16 2H16 2H16 H18 . H . . N 0 . . . 0 no no . . . . 25.206 . 20.105 . 28.548 . 1.658 -2.495 0.776 34 . 34221 D5B 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 C11 C12 yes N 1 . 34221 D5B 2 . SING C11 C8 yes N 2 . 34221 D5B 3 . SING N2 C16 no N 3 . 34221 D5B 4 . SING C12 C13 yes N 4 . 34221 D5B 5 . DOUB C7 C8 yes N 5 . 34221 D5B 6 . SING C7 C4 yes N 6 . 34221 D5B 7 . SING C8 C9 yes N 7 . 34221 D5B 8 . DOUB C13 C14 yes N 8 . 34221 D5B 9 . DOUB C4 C3 yes N 9 . 34221 D5B 10 . SING C4 C5 yes N 10 . 34221 D5B 11 . SING C3 C2 yes N 11 . 34221 D5B 12 . SING C9 C14 yes N 12 . 34221 D5B 13 . DOUB C9 C10 yes N 13 . 34221 D5B 14 . SING C14 C16 no N 14 . 34221 D5B 15 . SING C5 C10 yes N 15 . 34221 D5B 16 . DOUB C5 C6 yes N 16 . 34221 D5B 17 . DOUB C2 C1 yes N 17 . 34221 D5B 18 . SING C6 C1 yes N 18 . 34221 D5B 19 . SING C6 C15 no N 19 . 34221 D5B 20 . SING C15 N1 no N 20 . 34221 D5B 21 . SING C1 H1 no N 21 . 34221 D5B 22 . SING C2 H2 no N 22 . 34221 D5B 23 . SING C3 H3 no N 23 . 34221 D5B 24 . SING C7 H7 no N 24 . 34221 D5B 25 . SING C11 1H1 no N 25 . 34221 D5B 26 . SING C12 2H1 no N 26 . 34221 D5B 27 . SING C13 3H1 no N 27 . 34221 D5B 28 . SING N1 3HN1 no N 28 . 34221 D5B 29 . SING N1 2HN1 no N 29 . 34221 D5B 30 . SING N2 1HN2 no N 30 . 34221 D5B 31 . SING N2 3HN2 no N 31 . 34221 D5B 32 . SING C10 H10 no N 32 . 34221 D5B 33 . SING C15 1H15 no N 33 . 34221 D5B 34 . SING C15 2H15 no N 34 . 34221 D5B 35 . SING C16 1H16 no N 35 . 34221 D5B 36 . SING C16 2H16 no N 36 . 34221 D5B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34221 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM NA JQ2, 90% H2O/10% D2O' _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 JQ2 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34221 1 2 KPi 'natural abundance' . . . . . . 20 . . mM . . . . 34221 1 3 KCl 'natural abundance' . . . . . . 20 . . mM . . . . 34221 1 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 34221 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 40 . mM 34221 1 pH 6.9 . pH 34221 1 pressure 1 . atm 34221 1 temperature 278 . K 34221 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34221 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 40 . mM 34221 2 pH 6.9 . pH 34221 2 pressure 1 . atm 34221 2 temperature 293 . K 34221 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34221 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34221 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34221 1 processing 34221 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34221 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34221 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34221 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34221 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34221 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34221 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34221 _Software.ID 4 _Software.Type . _Software.Name AMBER _Software.Version . _Software.DOI . _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' . . 34221 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34221 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34221 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 34221 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 600 . . . 34221 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 34221 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34221 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34221 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34221 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34221 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34221 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 34221 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34221 _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 $chem_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' . . . 34221 1 2 '2D 1H-1H TOCSY' . . . 34221 1 3 '2D 1H-1H NOESY' . . . 34221 1 4 '2D 1H-1H TOCSY' . . . 34221 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.Ambiguity_set_ID _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 10.605 0.007 . . . . . . A 1 DG H1 . 34221 1 2 . 1 1 1 1 DG H1' H 1 5.809 0.005 . . . . . . A 1 DG H1' . 34221 1 3 . 1 1 1 1 DG H2' H 1 2.801 0.001 . . . . . . A 1 DG H2' . 34221 1 4 . 1 1 1 1 DG H2'' H 1 2.630 0.004 . . . . . . A 1 DG H2'' . 34221 1 5 . 1 1 1 1 DG H3' H 1 5.062 0.012 . . . . . . A 1 DG H3' . 34221 1 6 . 1 1 1 1 DG H4' H 1 4.636 0.001 . . . . . . A 1 DG H4' . 34221 1 7 . 1 1 1 1 DG H8 H 1 6.498 0.006 . . . . . . A 1 DG H8 . 34221 1 8 . 1 1 2 2 DG H1 H 1 11.849 0.006 . . . . . . A 2 DG H1 . 34221 1 9 . 1 1 2 2 DG H1' H 1 5.873 0.005 . . . . . . A 2 DG H1' . 34221 1 10 . 1 1 2 2 DG H2' H 1 2.258 0.002 . . . . . . A 2 DG H2' . 34221 1 11 . 1 1 2 2 DG H2'' H 1 2.956 0.005 . . . . . . A 2 DG H2'' . 34221 1 12 . 1 1 2 2 DG H3' H 1 5.095 0.000 . . . . . . A 2 DG H3' . 34221 1 13 . 1 1 2 2 DG H4' H 1 4.383 0.000 . . . . . . A 2 DG H4' . 34221 1 14 . 1 1 2 2 DG H8 H 1 8.149 0.004 . . . . . . A 2 DG H8 . 34221 1 15 . 1 1 3 3 DT H1' H 1 6.144 0.005 . . . . . . A 3 DT H1' . 34221 1 16 . 1 1 3 3 DT H2' H 1 2.554 0.004 . . . . . . A 3 DT H2' . 34221 1 17 . 1 1 3 3 DT H2'' H 1 2.178 0.005 . . . . . . A 3 DT H2'' . 34221 1 18 . 1 1 3 3 DT H3' H 1 4.828 0.000 . . . . . . A 3 DT H3' . 34221 1 19 . 1 1 3 3 DT H4' H 1 4.237 0.000 . . . . . . A 3 DT H4' . 34221 1 20 . 1 1 3 3 DT H6 H 1 7.865 0.003 . . . . . . A 3 DT H6 . 34221 1 21 . 1 1 3 3 DT H71 H 1 1.940 0.003 . . . . . . A 3 DT H71 . 34221 1 22 . 1 1 3 3 DT H72 H 1 1.940 0.003 . . . . . . A 3 DT H72 . 34221 1 23 . 1 1 3 3 DT H73 H 1 1.940 0.003 . . . . . . A 3 DT H73 . 34221 1 24 . 1 1 4 4 DT H1' H 1 5.907 0.006 . . . . . . A 4 DT H1' . 34221 1 25 . 1 1 4 4 DT H2' H 1 2.557 0.007 . . . . . . A 4 DT H2' . 34221 1 26 . 1 1 4 4 DT H2'' H 1 1.869 0.010 . . . . . . A 4 DT H2'' . 34221 1 27 . 1 1 4 4 DT H3 H 1 10.842 0.009 . . . . . . A 4 DT H3 . 34221 1 28 . 1 1 4 4 DT H3' H 1 4.812 0.000 . . . . . . A 4 DT H3' . 34221 1 29 . 1 1 4 4 DT H4' H 1 4.212 0.000 . . . . . . A 4 DT H4' . 34221 1 30 . 1 1 4 4 DT H6 H 1 6.982 0.003 . . . . . . A 4 DT H6 . 34221 1 31 . 1 1 4 4 DT H71 H 1 0.810 0.010 . . . . . . A 4 DT H71 . 34221 1 32 . 1 1 4 4 DT H72 H 1 0.810 0.010 . . . . . . A 4 DT H72 . 34221 1 33 . 1 1 4 4 DT H73 H 1 0.810 0.010 . . . . . . A 4 DT H73 . 34221 1 34 . 1 1 5 5 DG H1 H 1 11.491 0.005 . . . . . . A 5 DG H1 . 34221 1 35 . 1 1 5 5 DG H1' H 1 6.112 0.008 . . . . . . A 5 DG H1' . 34221 1 36 . 1 1 5 5 DG H2' H 1 3.019 0.003 . . . . . . A 5 DG H2' . 34221 1 37 . 1 1 5 5 DG H2'' H 1 3.271 0.001 . . . . . . A 5 DG H2'' . 34221 1 38 . 1 1 5 5 DG H3' H 1 4.875 0.000 . . . . . . A 5 DG H3' . 34221 1 39 . 1 1 5 5 DG H4' H 1 4.427 0.000 . . . . . . A 5 DG H4' . 34221 1 40 . 1 1 5 5 DG H8 H 1 7.414 0.004 . . . . . . A 5 DG H8 . 34221 1 41 . 1 1 5 5 DG H21 H 1 6.574 0.001 . . . . . . A 5 DG H21 . 34221 1 42 . 1 1 5 5 DG H22 H 1 9.250 0.007 . . . . . . A 5 DG H22 . 34221 1 43 . 1 1 6 6 DG H1 H 1 12.253 0.010 . . . . . . A 6 DG H1 . 34221 1 44 . 1 1 6 6 DG H1' H 1 5.702 0.007 . . . . . . A 6 DG H1' . 34221 1 45 . 1 1 6 6 DG H2' H 1 2.530 0.001 . . . . . . A 6 DG H2' . 34221 1 46 . 1 1 6 6 DG H2'' H 1 2.766 0.004 . . . . . . A 6 DG H2'' . 34221 1 47 . 1 1 6 6 DG H3' H 1 5.037 0.000 . . . . . . A 6 DG H3' . 34221 1 48 . 1 1 6 6 DG H8 H 1 8.164 0.003 . . . . . . A 6 DG H8 . 34221 1 49 . 1 1 6 6 DG H21 H 1 5.928 0.005 . . . . . . A 6 DG H21 . 34221 1 50 . 1 1 6 6 DG H22 H 1 10.277 0.011 . . . . . . A 6 DG H22 . 34221 1 51 . 1 1 7 7 DC H1' H 1 6.256 0.006 . . . . . . A 7 DC H1' . 34221 1 52 . 1 1 7 7 DC H2' H 1 2.639 0.001 . . . . . . A 7 DC H2' . 34221 1 53 . 1 1 7 7 DC H2'' H 1 1.942 0.005 . . . . . . A 7 DC H2'' . 34221 1 54 . 1 1 7 7 DC H3' H 1 5.077 0.000 . . . . . . A 7 DC H3' . 34221 1 55 . 1 1 7 7 DC H4' H 1 4.400 0.000 . . . . . . A 7 DC H4' . 34221 1 56 . 1 1 7 7 DC H5 H 1 5.785 0.004 . . . . . . A 7 DC H5 . 34221 1 57 . 1 1 7 7 DC H6 H 1 7.509 0.003 . . . . . . A 7 DC H6 . 34221 1 58 . 1 1 7 7 DC H41 H 1 7.167 0.008 . . . . . . A 7 DC H41 . 34221 1 59 . 1 1 7 7 DC H42 H 1 8.498 0.006 . . . . . . A 7 DC H42 . 34221 1 60 . 1 1 8 8 DG H1 H 1 12.956 0.000 . . . . . . A 8 DG H1 . 34221 1 61 . 1 1 8 8 DG H1' H 1 5.634 0.005 . . . . . . A 8 DG H1' . 34221 1 62 . 1 1 8 8 DG H2' H 1 2.702 0.005 . . . . . . A 8 DG H2' . 34221 1 63 . 1 1 8 8 DG H2'' H 1 2.606 0.004 . . . . . . A 8 DG H2'' . 34221 1 64 . 1 1 8 8 DG H3' H 1 5.004 0.000 . . . . . . A 8 DG H3' . 34221 1 65 . 1 1 8 8 DG H4' H 1 4.329 0.000 . . . . . . A 8 DG H4' . 34221 1 66 . 1 1 8 8 DG H8 H 1 8.059 0.003 . . . . . . A 8 DG H8 . 34221 1 67 . 1 1 9 9 DC H1' H 1 5.761 0.009 . . . . . . A 9 DC H1' . 34221 1 68 . 1 1 9 9 DC H2' H 1 2.333 0.005 . . . . . . A 9 DC H2' . 34221 1 69 . 1 1 9 9 DC H2'' H 1 1.833 0.010 . . . . . . A 9 DC H2'' . 34221 1 70 . 1 1 9 9 DC H3' H 1 4.814 0.000 . . . . . . A 9 DC H3' . 34221 1 71 . 1 1 9 9 DC H4' H 1 4.208 0.000 . . . . . . A 9 DC H4' . 34221 1 72 . 1 1 9 9 DC H5 H 1 5.347 0.002 . . . . . . A 9 DC H5 . 34221 1 73 . 1 1 9 9 DC H6 H 1 7.312 0.008 . . . . . . A 9 DC H6 . 34221 1 74 . 1 1 9 9 DC H41 H 1 6.392 0.013 . . . . . . A 9 DC H41 . 34221 1 75 . 1 1 9 9 DC H42 H 1 8.207 0.005 . . . . . . A 9 DC H42 . 34221 1 76 . 1 1 10 10 DG H1 H 1 12.741 0.002 . . . . . . A 10 DG H1 . 34221 1 77 . 1 1 10 10 DG H1' H 1 5.359 0.006 . . . . . . A 10 DG H1' . 34221 1 78 . 1 1 10 10 DG H2' H 1 2.717 0.003 . . . . . . A 10 DG H2' . 34221 1 79 . 1 1 10 10 DG H2'' H 1 2.635 0.007 . . . . . . A 10 DG H2'' . 34221 1 80 . 1 1 10 10 DG H3' H 1 4.943 0.000 . . . . . . A 10 DG H3' . 34221 1 81 . 1 1 10 10 DG H4' H 1 4.274 0.000 . . . . . . A 10 DG H4' . 34221 1 82 . 1 1 10 10 DG H8 H 1 7.898 0.004 . . . . . . A 10 DG H8 . 34221 1 83 . 1 1 11 11 DA H1' H 1 5.891 0.007 . . . . . . A 11 DA H1' . 34221 1 84 . 1 1 11 11 DA H2 H 1 7.516 0.000 . . . . . . A 11 DA H2 . 34221 1 85 . 1 1 11 11 DA H2' H 1 2.631 0.004 . . . . . . A 11 DA H2' . 34221 1 86 . 1 1 11 11 DA H2'' H 1 2.329 0.001 . . . . . . A 11 DA H2'' . 34221 1 87 . 1 1 11 11 DA H3' H 1 4.971 0.000 . . . . . . A 11 DA H3' . 34221 1 88 . 1 1 11 11 DA H8 H 1 7.930 0.002 . . . . . . A 11 DA H8 . 34221 1 89 . 1 1 12 12 DA H1' H 1 5.835 0.006 . . . . . . A 12 DA H1' . 34221 1 90 . 1 1 12 12 DA H2 H 1 7.677 0.000 . . . . . . A 12 DA H2 . 34221 1 91 . 1 1 12 12 DA H2' H 1 2.406 0.001 . . . . . . A 12 DA H2' . 34221 1 92 . 1 1 12 12 DA H2'' H 1 2.081 0.003 . . . . . . A 12 DA H2'' . 34221 1 93 . 1 1 12 12 DA H3' H 1 4.883 0.000 . . . . . . A 12 DA H3' . 34221 1 94 . 1 1 12 12 DA H4' H 1 4.362 0.000 . . . . . . A 12 DA H4' . 34221 1 95 . 1 1 12 12 DA H8 H 1 7.496 0.006 . . . . . . A 12 DA H8 . 34221 1 96 . 1 1 13 13 DG H1' H 1 5.330 0.002 . . . . . . A 13 DG H1' . 34221 1 97 . 1 1 13 13 DG H2' H 1 2.339 0.004 . . . . . . A 13 DG H2' . 34221 1 98 . 1 1 13 13 DG H2'' H 1 2.649 0.001 . . . . . . A 13 DG H2'' . 34221 1 99 . 1 1 13 13 DG H3' H 1 4.793 0.000 . . . . . . A 13 DG H3' . 34221 1 100 . 1 1 13 13 DG H4' H 1 4.389 0.000 . . . . . . A 13 DG H4' . 34221 1 101 . 1 1 13 13 DG H8 H 1 8.093 0.004 . . . . . . A 13 DG H8 . 34221 1 102 . 1 1 14 14 DC H1' H 1 5.697 0.008 . . . . . . A 14 DC H1' . 34221 1 103 . 1 1 14 14 DC H2' H 1 2.056 0.001 . . . . . . A 14 DC H2' . 34221 1 104 . 1 1 14 14 DC H2'' H 1 1.598 0.002 . . . . . . A 14 DC H2'' . 34221 1 105 . 1 1 14 14 DC H3' H 1 4.426 0.000 . . . . . . A 14 DC H3' . 34221 1 106 . 1 1 14 14 DC H5 H 1 5.254 0.000 . . . . . . A 14 DC H5 . 34221 1 107 . 1 1 14 14 DC H6 H 1 7.249 0.007 . . . . . . A 14 DC H6 . 34221 1 108 . 1 1 15 15 DA H1' H 1 6.313 0.008 . . . . . . A 15 DA H1' . 34221 1 109 . 1 1 15 15 DA H2 H 1 8.025 0.001 . . . . . . A 15 DA H2 . 34221 1 110 . 1 1 15 15 DA H2' H 1 2.928 0.001 . . . . . . A 15 DA H2' . 34221 1 111 . 1 1 15 15 DA H2'' H 1 2.948 0.000 . . . . . . A 15 DA H2'' . 34221 1 112 . 1 1 15 15 DA H3' H 1 4.821 0.000 . . . . . . A 15 DA H3' . 34221 1 113 . 1 1 15 15 DA H4' H 1 4.342 0.000 . . . . . . A 15 DA H4' . 34221 1 114 . 1 1 15 15 DA H8 H 1 8.125 0.002 . . . . . . A 15 DA H8 . 34221 1 115 . 1 1 16 16 DT H1' H 1 5.682 0.005 . . . . . . A 16 DT H1' . 34221 1 116 . 1 1 16 16 DT H2' H 1 2.493 0.000 . . . . . . A 16 DT H2' . 34221 1 117 . 1 1 16 16 DT H2'' H 1 2.139 0.002 . . . . . . A 16 DT H2'' . 34221 1 118 . 1 1 16 16 DT H3 H 1 13.474 0.000 . . . . . . A 16 DT H3 . 34221 1 119 . 1 1 16 16 DT H3' H 1 4.764 0.000 . . . . . . A 16 DT H3' . 34221 1 120 . 1 1 16 16 DT H4' H 1 4.279 0.000 . . . . . . A 16 DT H4' . 34221 1 121 . 1 1 16 16 DT H6 H 1 7.454 0.004 . . . . . . A 16 DT H6 . 34221 1 122 . 1 1 16 16 DT H71 H 1 1.830 0.006 . . . . . . A 16 DT H71 . 34221 1 123 . 1 1 16 16 DT H72 H 1 1.830 0.006 . . . . . . A 16 DT H72 . 34221 1 124 . 1 1 16 16 DT H73 H 1 1.830 0.006 . . . . . . A 16 DT H73 . 34221 1 125 . 1 1 17 17 DT H1' H 1 6.056 0.004 . . . . . . A 17 DT H1' . 34221 1 126 . 1 1 17 17 DT H2' H 1 2.476 0.002 . . . . . . A 17 DT H2' . 34221 1 127 . 1 1 17 17 DT H2'' H 1 2.212 0.001 . . . . . . A 17 DT H2'' . 34221 1 128 . 1 1 17 17 DT H3 H 1 13.919 0.000 . . . . . . A 17 DT H3 . 34221 1 129 . 1 1 17 17 DT H3' H 1 4.872 0.000 . . . . . . A 17 DT H3' . 34221 1 130 . 1 1 17 17 DT H4' H 1 4.224 0.000 . . . . . . A 17 DT H4' . 34221 1 131 . 1 1 17 17 DT H6 H 1 7.454 0.001 . . . . . . A 17 DT H6 . 34221 1 132 . 1 1 17 17 DT H71 H 1 1.619 0.001 . . . . . . A 17 DT H71 . 34221 1 133 . 1 1 17 17 DT H72 H 1 1.619 0.001 . . . . . . A 17 DT H72 . 34221 1 134 . 1 1 17 17 DT H73 H 1 1.619 0.001 . . . . . . A 17 DT H73 . 34221 1 135 . 1 1 18 18 DC H1' H 1 5.500 0.008 . . . . . . A 18 DC H1' . 34221 1 136 . 1 1 18 18 DC H2' H 1 2.269 0.003 . . . . . . A 18 DC H2' . 34221 1 137 . 1 1 18 18 DC H2'' H 1 2.044 0.004 . . . . . . A 18 DC H2'' . 34221 1 138 . 1 1 18 18 DC H3' H 1 4.708 0.000 . . . . . . A 18 DC H3' . 34221 1 139 . 1 1 18 18 DC H4' H 1 4.085 0.000 . . . . . . A 18 DC H4' . 34221 1 140 . 1 1 18 18 DC H5 H 1 5.634 0.008 . . . . . . A 18 DC H5 . 34221 1 141 . 1 1 18 18 DC H6 H 1 7.502 0.007 . . . . . . A 18 DC H6 . 34221 1 142 . 1 1 18 18 DC H41 H 1 6.995 0.011 . . . . . . A 18 DC H41 . 34221 1 143 . 1 1 18 18 DC H42 H 1 8.510 0.007 . . . . . . A 18 DC H42 . 34221 1 144 . 1 1 19 19 DG H1 H 1 12.867 0.002 . . . . . . A 19 DG H1 . 34221 1 145 . 1 1 19 19 DG H1' H 1 5.778 0.006 . . . . . . A 19 DG H1' . 34221 1 146 . 1 1 19 19 DG H2' H 1 2.308 0.009 . . . . . . A 19 DG H2' . 34221 1 147 . 1 1 19 19 DG H2'' H 1 1.999 0.002 . . . . . . A 19 DG H2'' . 34221 1 148 . 1 1 19 19 DG H3' H 1 4.598 0.006 . . . . . . A 19 DG H3' . 34221 1 149 . 1 1 19 19 DG H4' H 1 4.186 0.000 . . . . . . A 19 DG H4' . 34221 1 150 . 1 1 19 19 DG H8 H 1 7.512 0.003 . . . . . . A 19 DG H8 . 34221 1 151 . 1 1 20 20 DC H1' H 1 5.435 0.007 . . . . . . A 20 DC H1' . 34221 1 152 . 1 1 20 20 DC H2' H 1 2.113 0.007 . . . . . . A 20 DC H2' . 34221 1 153 . 1 1 20 20 DC H2'' H 1 1.855 0.004 . . . . . . A 20 DC H2'' . 34221 1 154 . 1 1 20 20 DC H3' H 1 4.504 0.003 . . . . . . A 20 DC H3' . 34221 1 155 . 1 1 20 20 DC H4' H 1 3.925 0.000 . . . . . . A 20 DC H4' . 34221 1 156 . 1 1 20 20 DC H5 H 1 4.329 0.002 . . . . . . A 20 DC H5 . 34221 1 157 . 1 1 20 20 DC H6 H 1 6.984 0.002 . . . . . . A 20 DC H6 . 34221 1 158 . 1 1 20 20 DC H41 H 1 6.703 0.008 . . . . . . A 20 DC H41 . 34221 1 159 . 1 1 20 20 DC H42 H 1 8.333 0.008 . . . . . . A 20 DC H42 . 34221 1 160 . 1 1 21 21 DG H1 H 1 13.651 0.002 . . . . . . A 21 DG H1 . 34221 1 161 . 1 1 21 21 DG H1' H 1 6.025 0.007 . . . . . . A 21 DG H1' . 34221 1 162 . 1 1 21 21 DG H2' H 1 3.226 0.006 . . . . . . A 21 DG H2' . 34221 1 163 . 1 1 21 21 DG H2'' H 1 2.779 0.004 . . . . . . A 21 DG H2'' . 34221 1 164 . 1 1 21 21 DG H3' H 1 5.006 0.000 . . . . . . A 21 DG H3' . 34221 1 165 . 1 1 21 21 DG H4' H 1 4.445 0.000 . . . . . . A 21 DG H4' . 34221 1 166 . 1 1 21 21 DG H8 H 1 7.899 0.005 . . . . . . A 21 DG H8 . 34221 1 167 . 1 1 22 22 DG H1 H 1 11.177 0.008 . . . . . . A 22 DG H1 . 34221 1 168 . 1 1 22 22 DG H1' H 1 5.823 0.006 . . . . . . A 22 DG H1' . 34221 1 169 . 1 1 22 22 DG H2' H 1 2.657 0.001 . . . . . . A 22 DG H2' . 34221 1 170 . 1 1 22 22 DG H2'' H 1 3.072 0.004 . . . . . . A 22 DG H2'' . 34221 1 171 . 1 1 22 22 DG H3' H 1 4.998 0.000 . . . . . . A 22 DG H3' . 34221 1 172 . 1 1 22 22 DG H4' H 1 4.357 0.000 . . . . . . A 22 DG H4' . 34221 1 173 . 1 1 22 22 DG H8 H 1 7.436 0.003 . . . . . . A 22 DG H8 . 34221 1 174 . 1 1 22 22 DG H21 H 1 7.243 0.001 . . . . . . A 22 DG H21 . 34221 1 175 . 1 1 22 22 DG H22 H 1 9.546 0.008 . . . . . . A 22 DG H22 . 34221 1 176 . 1 1 23 23 DG H1 H 1 11.685 0.006 . . . . . . A 23 DG H1 . 34221 1 177 . 1 1 23 23 DG H1' H 1 5.910 0.005 . . . . . . A 23 DG H1' . 34221 1 178 . 1 1 23 23 DG H2' H 1 2.279 0.004 . . . . . . A 23 DG H2' . 34221 1 179 . 1 1 23 23 DG H2'' H 1 2.899 0.002 . . . . . . A 23 DG H2'' . 34221 1 180 . 1 1 23 23 DG H3' H 1 5.065 0.000 . . . . . . A 23 DG H3' . 34221 1 181 . 1 1 23 23 DG H4' H 1 4.364 0.000 . . . . . . A 23 DG H4' . 34221 1 182 . 1 1 23 23 DG H8 H 1 8.192 0.005 . . . . . . A 23 DG H8 . 34221 1 183 . 1 1 24 24 DT H1' H 1 6.148 0.005 . . . . . . A 24 DT H1' . 34221 1 184 . 1 1 24 24 DT H2' H 1 2.497 0.003 . . . . . . A 24 DT H2' . 34221 1 185 . 1 1 24 24 DT H2'' H 1 2.113 0.004 . . . . . . A 24 DT H2'' . 34221 1 186 . 1 1 24 24 DT H3' H 1 4.826 0.000 . . . . . . A 24 DT H3' . 34221 1 187 . 1 1 24 24 DT H4' H 1 4.227 0.000 . . . . . . A 24 DT H4' . 34221 1 188 . 1 1 24 24 DT H6 H 1 7.810 0.004 . . . . . . A 24 DT H6 . 34221 1 189 . 1 1 24 24 DT H71 H 1 1.921 0.007 . . . . . . A 24 DT H71 . 34221 1 190 . 1 1 24 24 DT H72 H 1 1.921 0.007 . . . . . . A 24 DT H72 . 34221 1 191 . 1 1 24 24 DT H73 H 1 1.921 0.007 . . . . . . A 24 DT H73 . 34221 1 192 . 1 1 25 25 DT H1' H 1 5.997 0.008 . . . . . . A 25 DT H1' . 34221 1 193 . 1 1 25 25 DT H2' H 1 2.614 0.003 . . . . . . A 25 DT H2' . 34221 1 194 . 1 1 25 25 DT H2'' H 1 1.995 0.008 . . . . . . A 25 DT H2'' . 34221 1 195 . 1 1 25 25 DT H3 H 1 10.896 0.008 . . . . . . A 25 DT H3 . 34221 1 196 . 1 1 25 25 DT H3' H 1 4.847 0.000 . . . . . . A 25 DT H3' . 34221 1 197 . 1 1 25 25 DT H4' H 1 4.230 0.000 . . . . . . A 25 DT H4' . 34221 1 198 . 1 1 25 25 DT H6 H 1 7.096 0.005 . . . . . . A 25 DT H6 . 34221 1 199 . 1 1 25 25 DT H71 H 1 0.848 0.002 . . . . . . A 25 DT H71 . 34221 1 200 . 1 1 25 25 DT H72 H 1 0.848 0.002 . . . . . . A 25 DT H72 . 34221 1 201 . 1 1 25 25 DT H73 H 1 0.848 0.002 . . . . . . A 25 DT H73 . 34221 1 202 . 1 1 26 26 DG H1 H 1 11.743 0.007 . . . . . . A 26 DG H1 . 34221 1 203 . 1 1 26 26 DG H1' H 1 6.132 0.004 . . . . . . A 26 DG H1' . 34221 1 204 . 1 1 26 26 DG H2' H 1 3.026 0.004 . . . . . . A 26 DG H2' . 34221 1 205 . 1 1 26 26 DG H2'' H 1 3.450 0.003 . . . . . . A 26 DG H2'' . 34221 1 206 . 1 1 26 26 DG H3' H 1 4.950 0.000 . . . . . . A 26 DG H3' . 34221 1 207 . 1 1 26 26 DG H4' H 1 4.442 0.000 . . . . . . A 26 DG H4' . 34221 1 208 . 1 1 26 26 DG H8 H 1 7.504 0.005 . . . . . . A 26 DG H8 . 34221 1 209 . 1 1 26 26 DG H21 H 1 6.867 0.008 . . . . . . A 26 DG H21 . 34221 1 210 . 1 1 26 26 DG H22 H 1 9.592 0.006 . . . . . . A 26 DG H22 . 34221 1 211 . 1 1 27 27 DG H1 H 1 11.537 0.006 . . . . . . A 27 DG H1 . 34221 1 212 . 1 1 27 27 DG H1' H 1 6.297 0.005 . . . . . . A 27 DG H1' . 34221 1 213 . 1 1 27 27 DG H2' H 1 2.531 0.003 . . . . . . A 27 DG H2' . 34221 1 214 . 1 1 27 27 DG H2'' H 1 2.801 0.001 . . . . . . A 27 DG H2'' . 34221 1 215 . 1 1 27 27 DG H3' H 1 4.856 0.000 . . . . . . A 27 DG H3' . 34221 1 216 . 1 1 27 27 DG H4' H 1 4.324 0.000 . . . . . . A 27 DG H4' . 34221 1 217 . 1 1 27 27 DG H8 H 1 8.389 0.005 . . . . . . A 27 DG H8 . 34221 1 218 . 1 1 27 27 DG H21 H 1 6.697 0.006 . . . . . . A 27 DG H21 . 34221 1 219 . 1 1 27 27 DG H22 H 1 9.334 0.008 . . . . . . A 27 DG H22 . 34221 1 220 . 2 2 1 1 D5B NH1 H 1 7.733 0.006 . . . . . . B NT ANT NH1 . 34221 1 221 . 2 2 1 1 D5B NH2 H 1 8.279 0.006 . . . . . . B NT ANT NH2 . 34221 1 222 . 2 2 1 1 D5B H1 H 1 8.397 0.006 . . . . . . B NT ANT H1 . 34221 1 223 . 2 2 1 1 D5B H2 H 1 7.669 0.005 . . . . . . B NT ANT H2 . 34221 1 224 . 2 2 1 1 D5B H3 H 1 6.958 0.006 . . . . . . B NT ANT H3 . 34221 1 225 . 2 2 1 1 D5B H4 H 1 7.468 0.008 . . . . . . B NT ANT H4 . 34221 1 226 . 2 2 1 1 D5B H5 H 1 7.447 0.007 . . . . . . B NT ANT H5 . 34221 1 227 . 2 2 1 1 D5B H6 H 1 8.052 0.006 . . . . . . B NT ANT H6 . 34221 1 228 . 2 2 1 1 D5B H7 H 1 7.990 0.008 . . . . . . B NT ANT H7 . 34221 1 229 . 2 2 1 1 D5B H8 H 1 4.072 0.002 . . . . . . B NT ANT H8 . 34221 1 230 . 2 2 1 1 D5B H9 H 1 4.607 0.004 . . . . . . B NT ANT H9 . 34221 1 231 . 2 2 1 1 D5B H10 H 1 4.321 0.002 . . . . . . B NT ANT H10 . 34221 1 232 . 2 2 1 1 D5B H11 H 1 4.675 0.004 . . . . . . B NT ANT H11 . 34221 1 233 . 2 2 1 1 D5B H12 H 1 8.259 0.006 . . . . . . B NT ANT H12 . 34221 1 stop_ save_