data_34210 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34210 _Entry.Title ; 2'F-araG modified quadruplex with flipped G-tract and central tetrad ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-11-30 _Entry.Accession_date 2017-11-30 _Entry.Last_release_date 2018-04-18 _Entry.Original_release_date 2018-04-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _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' 34210 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 J. Dickerhoff J. . . . 34210 2 K. Weisz K. . . . 34210 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 2'F-ANA . 34210 DNA . 34210 G-QUADRUPLEX . 34210 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34210 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 24 34210 '1H chemical shifts' 143 34210 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 . . 2019-08-14 2017-11-30 update BMRB 'update entry citation' 34210 1 . . 2018-04-20 2017-11-30 original author 'original release' 34210 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6F4Z . 34210 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34210 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/cbic.201800099 _Citation.PubMed_ID 29460996 _Citation.Full_citation . _Citation.Title ; Fluorine-Mediated Editing of a G-Quadruplex Folding Pathway. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full . _Citation.Journal_volume 19 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1439-7633 _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 927 _Citation.Page_last 930 _Citation.Year 2018 _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 J. Dickerhoff J. . . . 34210 1 2 K. Weisz K. . . . 34210 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34210 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*GP*GP*GP*AP*TP*GP*GP*GP*AP*CP*AP*CP*AP*GP*(GFL)P*GP*GP*AP*CP*GP*GP*G)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 . . . . . . 34210 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34210 _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 ; GGGATGGGACACAGGGGACG GG ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _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 6990.482 _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 . 34210 1 2 . DG . 34210 1 3 . DG . 34210 1 4 . DA . 34210 1 5 . DT . 34210 1 6 . DG . 34210 1 7 . DG . 34210 1 8 . DG . 34210 1 9 . DA . 34210 1 10 . DC . 34210 1 11 . DA . 34210 1 12 . DC . 34210 1 13 . DA . 34210 1 14 . DG . 34210 1 15 . GFL . 34210 1 16 . DG . 34210 1 17 . DG . 34210 1 18 . DA . 34210 1 19 . DC . 34210 1 20 . DG . 34210 1 21 . DG . 34210 1 22 . DG . 34210 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 34210 1 . DG 2 2 34210 1 . DG 3 3 34210 1 . DA 4 4 34210 1 . DT 5 5 34210 1 . DG 6 6 34210 1 . DG 7 7 34210 1 . DG 8 8 34210 1 . DA 9 9 34210 1 . DC 10 10 34210 1 . DA 11 11 34210 1 . DC 12 12 34210 1 . DA 13 13 34210 1 . DG 14 14 34210 1 . GFL 15 15 34210 1 . DG 16 16 34210 1 . DG 17 17 34210 1 . DA 18 18 34210 1 . DC 19 19 34210 1 . DG 20 20 34210 1 . DG 21 21 34210 1 . DG 22 22 34210 1 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 34210 _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' . . . . . . . . . . . . . . . . . . . . 34210 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 34210 _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' . . . . . . . . . . . . . . . . 34210 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GFL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GFL _Chem_comp.Entry_ID 34210 _Chem_comp.ID GFL _Chem_comp.Provenance PDB _Chem_comp.Name 2-AMINO-9-(2-DEOXY-2-FLUORO-5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code GFL _Chem_comp.PDB_code GFL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GFL _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 24 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DG _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 2'-FLUORO-2-DEOXY-GUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H13 F N5 O7 P' _Chem_comp.Formula_weight 365.212 _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 . _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 ; InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,6-,9-/m1/s1 ; InChI InChI 1.03 34210 GFL NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F SMILES_CANONICAL CACTVS 3.341 34210 GFL NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F SMILES CACTVS 3.341 34210 GFL O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3F)COP(=O)(O)O SMILES ACDLabs 10.04 34210 GFL ZTDPJNQLNRZPCT-AYQXTPAHSA-N InChIKey InChI 1.03 34210 GFL c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 34210 GFL c1nc2c(n1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34210 GFL 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 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one 'SYSTEMATIC NAME' ACDLabs 10.04 34210 GFL '[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34210 GFL 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 O3P O3P O3P O3P . O . . N 0 . . . 1 no yes . . . . -9.951 . 2.872 . 9.172 . 5.663 -1.915 -1.302 1 . 34210 GFL P P P P . P . . N 0 . . . 1 no no . . . . -9.616 . 2.281 . 7.702 . 5.050 -0.836 -0.276 2 . 34210 GFL O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . -10.702 . 1.354 . 7.312 . 4.844 -1.472 1.044 3 . 34210 GFL O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . -8.212 . 1.812 . 7.696 . 6.070 0.400 -0.123 4 . 34210 GFL O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -9.713 . 3.591 . 6.757 . 3.640 -0.301 -0.840 5 . 34210 GFL C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -9.677 . 4.918 . 7.322 . 3.093 0.558 0.163 6 . 34210 GFL C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -8.273 . 5.501 . 7.402 . 1.745 1.104 -0.312 7 . 34210 GFL O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -7.384 . 4.654 . 8.172 . 0.778 0.036 -0.413 8 . 34210 GFL C3' C3' C3' C3* . C . . R 0 . . . 1 no no . . . . -7.636 . 5.658 . 6.007 . 1.155 2.073 0.736 9 . 34210 GFL O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -7.586 . 7.060 . 5.627 . 1.426 3.428 0.373 10 . 34210 GFL C2' C2' C2' C2* . C . . S 0 . . . 1 no no . . . . -6.251 . 5.078 . 6.177 . -0.366 1.793 0.693 11 . 34210 GFL C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -6.084 . 4.933 . 7.669 . -0.512 0.685 -0.374 12 . 34210 GFL N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -5.068 . 3.918 . 7.996 . -1.551 -0.269 0.020 13 . 34210 GFL C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -5.179 . 2.605 . 8.308 . -1.360 -1.433 0.706 14 . 34210 GFL N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -4.081 . 1.957 . 8.554 . -2.502 -2.032 0.884 15 . 34210 GFL C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -3.114 . 2.963 . 8.385 . -3.489 -1.291 0.326 16 . 34210 GFL C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -1.690 . 2.920 . 8.508 . -4.891 -1.442 0.214 17 . 34210 GFL O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -0.967 . 1.971 . 8.808 . -5.454 -2.415 0.686 18 . 34210 GFL N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -1.123 . 4.159 . 8.247 . -5.592 -0.478 -0.423 19 . 34210 GFL C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -1.824 . 5.296 . 7.912 . -4.952 0.603 -0.951 20 . 34210 GFL N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -1.117 . 6.390 . 7.692 . -5.688 1.563 -1.598 21 . 34210 GFL N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -3.139 . 5.345 . 7.797 . -3.650 0.755 -0.854 22 . 34210 GFL C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -3.721 . 4.157 . 8.044 . -2.892 -0.155 -0.232 23 . 34210 GFL F F F F . F . . N 0 . . . 1 no no . . . . -6.172 . 3.860 . 5.559 . -0.816 1.339 1.937 24 . 34210 GFL HO3P HO3P HO3P HO3P . H . . N 0 . . . 0 no no . . . . -10.017 . 2.157 . 9.794 . 6.505 -2.209 -0.928 25 . 34210 GFL HO2P HO2P HO2P HO2P . H . . N 0 . . . 0 no no . . . . -7.915 . 1.712 . 6.799 . 6.177 0.785 -1.004 26 . 34210 GFL H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . -10.288 . 5.578 . 6.688 . 3.777 1.387 0.344 27 . 34210 GFL H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . -10.061 . 4.847 . 8.350 . 2.952 -0.005 1.086 28 . 34210 GFL H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -8.391 . 6.482 . 7.885 . 1.857 1.606 -1.273 29 . 34210 GFL H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -8.203 . 5.153 . 5.211 . 1.556 1.856 1.726 30 . 34210 GFL HO3' HO3' HO3' HO3* . H . . N 0 . . . 0 no no . . . . -7.575 . 7.600 . 6.408 . 1.035 3.985 1.061 31 . 34210 GFL H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . -5.468 . 5.709 . 5.732 . -0.911 2.689 0.395 32 . 34210 GFL H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -5.696 . 5.845 . 8.147 . -0.746 1.122 -1.344 33 . 34210 GFL H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -6.141 . 2.117 . 8.350 . -0.405 -1.802 1.049 34 . 34210 GFL HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . -0.127 . 4.232 . 8.307 . -6.554 -0.560 -0.512 35 . 34210 GFL HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . -1.714 . 7.156 . 7.453 . -5.247 2.340 -1.976 36 . 34210 GFL HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . -0.121 . 6.445 . 7.756 . -6.650 1.463 -1.681 37 . 34210 GFL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O3P P no N 1 . 34210 GFL 2 . SING O3P HO3P no N 2 . 34210 GFL 3 . DOUB P O1P no N 3 . 34210 GFL 4 . SING P O2P no N 4 . 34210 GFL 5 . SING P O5' no N 5 . 34210 GFL 6 . SING O2P HO2P no N 6 . 34210 GFL 7 . SING O5' C5' no N 7 . 34210 GFL 8 . SING C5' C4' no N 8 . 34210 GFL 9 . SING C5' H5'1 no N 9 . 34210 GFL 10 . SING C5' H5'2 no N 10 . 34210 GFL 11 . SING C4' O4' no N 11 . 34210 GFL 12 . SING C4' C3' no N 12 . 34210 GFL 13 . SING C4' H4' no N 13 . 34210 GFL 14 . SING O4' C1' no N 14 . 34210 GFL 15 . SING C3' O3' no N 15 . 34210 GFL 16 . SING C3' C2' no N 16 . 34210 GFL 17 . SING C3' H3' no N 17 . 34210 GFL 18 . SING O3' HO3' no N 18 . 34210 GFL 19 . SING C2' C1' no N 19 . 34210 GFL 20 . SING C2' F no N 20 . 34210 GFL 21 . SING C2' H2' no N 21 . 34210 GFL 22 . SING C1' N9 no N 22 . 34210 GFL 23 . SING C1' H1' no N 23 . 34210 GFL 24 . SING N9 C8 yes N 24 . 34210 GFL 25 . SING N9 C4 yes N 25 . 34210 GFL 26 . DOUB C8 N7 yes N 26 . 34210 GFL 27 . SING C8 H8 no N 27 . 34210 GFL 28 . SING N7 C5 yes N 28 . 34210 GFL 29 . SING C5 C6 no N 29 . 34210 GFL 30 . DOUB C5 C4 yes N 30 . 34210 GFL 31 . DOUB C6 O6 no N 31 . 34210 GFL 32 . SING C6 N1 no N 32 . 34210 GFL 33 . SING N1 C2 no N 33 . 34210 GFL 34 . SING N1 HN1 no N 34 . 34210 GFL 35 . SING C2 N2 no N 35 . 34210 GFL 36 . DOUB C2 N3 no N 36 . 34210 GFL 37 . SING N2 HN21 no N 37 . 34210 GFL 38 . SING N2 HN22 no N 38 . 34210 GFL 39 . SING N3 C4 no N 39 . 34210 GFL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34210 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.37 mM DNA, 10 mM potassium phosphate, 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 DNA 'natural abundance' . . 1 $entity_1 . . 0.37 . . mM . . . . 34210 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34210 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34210 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.37 mM DNA, 10 mM potassium phosphate, 100% D2O' _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 'natural abundance' . . 1 $entity_1 . . 0.37 . . mM . . . . 34210 2 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34210 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34210 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 10 . mM 34210 1 pH 7 . pH 34210 1 pressure 1 . atm 34210 1 temperature 298 . K 34210 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34210 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34210 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34210 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34210 _Software.ID 2 _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' . . 34210 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34210 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34210 _Software.ID 3 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34210 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34210 3 . 'peak picking' 34210 3 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 34210 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _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 34210 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . . . 34210 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 34210 _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 . . . . . . . . . . . . . . . . 34210 1 2 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34210 1 3 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34210 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34210 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34210 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 34210 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.25144953 . . . . . 34210 1 H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 34210 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 34210 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 34210 1 2 '2D 1H-13C HSQC aromatic' . . . 34210 1 3 '2D DQF-COSY' . . . 34210 1 4 '2D 1H-1H TOCSY' . . . 34210 1 5 '2D 1H-1H NOESY' . . . 34210 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 11.657 0.005 . 1 . . 1389 . A 1 DG H1 . 34210 1 2 . 1 1 1 1 DG H1' H 1 6.078 0.002 . 1 . . 1274 . A 1 DG H1' . 34210 1 3 . 1 1 1 1 DG H2' H 1 2.651 0.003 . 1 . . 1276 . A 1 DG H2' . 34210 1 4 . 1 1 1 1 DG H2'' H 1 3.185 0.001 . 1 . . 1277 . A 1 DG H2'' . 34210 1 5 . 1 1 1 1 DG H3' H 1 5.028 0.002 . 1 . . 1622 . A 1 DG H3' . 34210 1 6 . 1 1 1 1 DG H8 H 1 7.298 0.001 . 1 . . 1275 . A 1 DG H8 . 34210 1 7 . 1 1 1 1 DG C8 C 13 140.750 . . 1 . . 1312 . A 1 DG C8 . 34210 1 8 . 1 1 2 2 DG H1 H 1 11.615 0.001 . 1 . . 1351 . A 2 DG H1 . 34210 1 9 . 1 1 2 2 DG H1' H 1 5.855 0.002 . 1 . . 1278 . A 2 DG H1' . 34210 1 10 . 1 1 2 2 DG H2' H 1 2.577 0.001 . 1 . . 1280 . A 2 DG H2' . 34210 1 11 . 1 1 2 2 DG H2'' H 1 2.680 0.001 . 1 . . 1279 . A 2 DG H2'' . 34210 1 12 . 1 1 2 2 DG H3' H 1 5.135 0.001 . 1 . . 1364 . A 2 DG H3' . 34210 1 13 . 1 1 2 2 DG H8 H 1 7.951 0.001 . 1 . . 1366 . A 2 DG H8 . 34210 1 14 . 1 1 2 2 DG C8 C 13 138.283 . . 1 . . 1367 . A 2 DG C8 . 34210 1 15 . 1 1 3 3 DG H1 H 1 11.467 0.003 . 1 . . 1350 . A 3 DG H1 . 34210 1 16 . 1 1 3 3 DG H1' H 1 6.331 0.002 . 1 . . 1309 . A 3 DG H1' . 34210 1 17 . 1 1 3 3 DG H2' H 1 2.857 0.002 . 1 . . 1310 . A 3 DG H2' . 34210 1 18 . 1 1 3 3 DG H2'' H 1 2.640 0.001 . 1 . . 1311 . A 3 DG H2'' . 34210 1 19 . 1 1 3 3 DG H3' H 1 4.962 0.001 . 1 . . 1365 . A 3 DG H3' . 34210 1 20 . 1 1 3 3 DG H4' H 1 4.476 . . 1 . . 1617 . A 3 DG H4' . 34210 1 21 . 1 1 3 3 DG H8 H 1 7.897 0.001 . 1 . . 1307 . A 3 DG H8 . 34210 1 22 . 1 1 3 3 DG C8 C 13 136.696 . . 1 . . 1308 . A 3 DG C8 . 34210 1 23 . 1 1 4 4 DA H1' H 1 6.398 0.002 . 1 . . 1301 . A 4 DA H1' . 34210 1 24 . 1 1 4 4 DA H2 H 1 7.965 0.002 . 1 . . 1341 . A 4 DA H2 . 34210 1 25 . 1 1 4 4 DA H2' H 1 2.635 0.007 . 1 . . 1305 . A 4 DA H2' . 34210 1 26 . 1 1 4 4 DA H2'' H 1 2.693 0.003 . 1 . . 1304 . A 4 DA H2'' . 34210 1 27 . 1 1 4 4 DA H3' H 1 5.053 0.002 . 1 . . 1375 . A 4 DA H3' . 34210 1 28 . 1 1 4 4 DA H4' H 1 4.476 . . 1 . . 1618 . A 4 DA H4' . 34210 1 29 . 1 1 4 4 DA H8 H 1 8.306 0.0 . 1 . . 1300 . A 4 DA H8 . 34210 1 30 . 1 1 4 4 DA C2 C 13 155.078 . . 1 . . 1342 . A 4 DA C2 . 34210 1 31 . 1 1 4 4 DA C8 C 13 141.959 . . 1 . . 1302 . A 4 DA C8 . 34210 1 32 . 1 1 5 5 DT H1' H 1 6.039 0.001 . 1 . . 1477 . A 5 DT H1' . 34210 1 33 . 1 1 5 5 DT H2' H 1 2.102 0.004 . 1 . . 1479 . A 5 DT H2' . 34210 1 34 . 1 1 5 5 DT H2'' H 1 2.638 0.001 . 1 . . 1478 . A 5 DT H2'' . 34210 1 35 . 1 1 5 5 DT H3' H 1 4.901 0.001 . 1 . . 1623 . A 5 DT H3' . 34210 1 36 . 1 1 5 5 DT H6 H 1 7.270 0.001 . 1 . . 1306 . A 5 DT H6 . 34210 1 37 . 1 1 5 5 DT H71 H 1 1.112 0.003 . 1 . . 1303 . A 5 DT H71 . 34210 1 38 . 1 1 5 5 DT H72 H 1 1.112 0.003 . 1 . . 1303 . A 5 DT H72 . 34210 1 39 . 1 1 5 5 DT H73 H 1 1.112 0.003 . 1 . . 1303 . A 5 DT H73 . 34210 1 40 . 1 1 5 5 DT C6 C 13 137.923 . . 1 . . 1339 . A 5 DT C6 . 34210 1 41 . 1 1 6 6 DG H1 H 1 11.409 0.003 . 1 . . 1392 . A 6 DG H1 . 34210 1 42 . 1 1 6 6 DG H1' H 1 6.156 0.002 . 1 . . 1294 . A 6 DG H1' . 34210 1 43 . 1 1 6 6 DG H2' H 1 3.615 0.002 . 1 . . 1295 . A 6 DG H2' . 34210 1 44 . 1 1 6 6 DG H2'' H 1 3.167 0.001 . 1 . . 1296 . A 6 DG H2'' . 34210 1 45 . 1 1 6 6 DG H3' H 1 4.878 0.002 . 1 . . 1376 . A 6 DG H3' . 34210 1 46 . 1 1 6 6 DG H8 H 1 7.343 0.001 . 1 . . 1368 . A 6 DG H8 . 34210 1 47 . 1 1 6 6 DG C8 C 13 141.656 . . 1 . . 1369 . A 6 DG C8 . 34210 1 48 . 1 1 7 7 DG H1 H 1 11.278 0.0 . 1 . . 1393 . A 7 DG H1 . 34210 1 49 . 1 1 7 7 DG H1' H 1 5.803 0.003 . 1 . . 1334 . A 7 DG H1' . 34210 1 50 . 1 1 7 7 DG H2' H 1 2.677 0.004 . 1 . . 1335 . A 7 DG H2' . 34210 1 51 . 1 1 7 7 DG H2'' H 1 2.520 0.003 . 1 . . 1336 . A 7 DG H2'' . 34210 1 52 . 1 1 7 7 DG H3' H 1 5.035 0.001 . 1 . . 1509 . A 7 DG H3' . 34210 1 53 . 1 1 7 7 DG H8 H 1 7.266 0.0 . 1 . . 1337 . A 7 DG H8 . 34210 1 54 . 1 1 7 7 DG C8 C 13 140.166 . . 1 . . 1338 . A 7 DG C8 . 34210 1 55 . 1 1 8 8 DG H1 H 1 11.277 0.001 . 1 . . 1391 . A 8 DG H1 . 34210 1 56 . 1 1 8 8 DG H1' H 1 5.840 0.001 . 1 . . 1314 . A 8 DG H1' . 34210 1 57 . 1 1 8 8 DG H2' H 1 2.208 0.001 . 1 . . 1332 . A 8 DG H2' . 34210 1 58 . 1 1 8 8 DG H2'' H 1 2.445 0.002 . 1 . . 1331 . A 8 DG H2'' . 34210 1 59 . 1 1 8 8 DG H3' H 1 4.976 . . 1 . . 1510 . A 8 DG H3' . 34210 1 60 . 1 1 8 8 DG H8 H 1 7.702 0.002 . 1 . . 1313 . A 8 DG H8 . 34210 1 61 . 1 1 8 8 DG C8 C 13 137.713 . . 1 . . 1333 . A 8 DG C8 . 34210 1 62 . 1 1 9 9 DA H1' H 1 6.028 0.001 . 1 . . 1330 . A 9 DA H1' . 34210 1 63 . 1 1 9 9 DA H2 H 1 7.728 0.0 . 1 . . 1630 . A 9 DA H2 . 34210 1 64 . 1 1 9 9 DA H2' H 1 2.671 0.002 . 1 . . 1377 . A 9 DA H2' . 34210 1 65 . 1 1 9 9 DA H2'' H 1 2.552 0.002 . 1 . . 1378 . A 9 DA H2'' . 34210 1 66 . 1 1 9 9 DA H3' H 1 4.955 0.002 . 1 . . 1362 . A 9 DA H3' . 34210 1 67 . 1 1 9 9 DA H8 H 1 8.013 0.002 . 1 . . 1328 . A 9 DA H8 . 34210 1 68 . 1 1 9 9 DA C2 C 13 154.783 . . 1 . . 1631 . A 9 DA C2 . 34210 1 69 . 1 1 9 9 DA C8 C 13 141.509 . . 1 . . 1329 . A 9 DA C8 . 34210 1 70 . 1 1 10 10 DC H1' H 1 5.926 0.002 . 1 . . 1381 . A 10 DC H1' . 34210 1 71 . 1 1 10 10 DC H2' H 1 1.762 0.004 . 1 . . 1380 . A 10 DC H2' . 34210 1 72 . 1 1 10 10 DC H2'' H 1 2.170 0.002 . 1 . . 1379 . A 10 DC H2'' . 34210 1 73 . 1 1 10 10 DC H3' H 1 4.605 0.003 . 1 . . 1624 . A 10 DC H3' . 34210 1 74 . 1 1 10 10 DC H5 H 1 5.923 0.002 . 1 . . 1327 . A 10 DC H5 . 34210 1 75 . 1 1 10 10 DC H6 H 1 7.613 0.002 . 1 . . 1611 . A 10 DC H6 . 34210 1 76 . 1 1 10 10 DC C6 C 13 143.495 . . 1 . . 1612 . A 10 DC C6 . 34210 1 77 . 1 1 11 11 DA H1' H 1 5.736 0.001 . 1 . . 1370 . A 11 DA H1' . 34210 1 78 . 1 1 11 11 DA H2 H 1 7.640 0.001 . 1 . . 1394 . A 11 DA H2 . 34210 1 79 . 1 1 11 11 DA H2' H 1 2.407 0.001 . 1 . . 1384 . A 11 DA H2' . 34210 1 80 . 1 1 11 11 DA H2'' H 1 1.988 . . 1 . . 1385 . A 11 DA H2'' . 34210 1 81 . 1 1 11 11 DA H3' H 1 4.410 0.003 . 1 . . 1625 . A 11 DA H3' . 34210 1 82 . 1 1 11 11 DA H8 H 1 7.846 0.001 . 1 . . 1371 . A 11 DA H8 . 34210 1 83 . 1 1 11 11 DA C2 C 13 154.676 . . 1 . . 1395 . A 11 DA C2 . 34210 1 84 . 1 1 11 11 DA C8 C 13 141.422 . . 1 . . 1372 . A 11 DA C8 . 34210 1 85 . 1 1 12 12 DC H1' H 1 5.533 0.001 . 1 . . 1382 . A 12 DC H1' . 34210 1 86 . 1 1 12 12 DC H2' H 1 1.678 0.001 . 1 . . 1383 . A 12 DC H2' . 34210 1 87 . 1 1 12 12 DC H2'' H 1 1.977 0.004 . 1 . . 1323 . A 12 DC H2'' . 34210 1 88 . 1 1 12 12 DC H3' H 1 4.414 0.005 . 1 . . 1506 . A 12 DC H3' . 34210 1 89 . 1 1 12 12 DC H4' H 1 3.531 0.005 . 1 . . 1524 . A 12 DC H4' . 34210 1 90 . 1 1 12 12 DC H5 H 1 5.130 0.002 . 1 . . 1321 . A 12 DC H5 . 34210 1 91 . 1 1 12 12 DC H5' H 1 3.241 0.003 . 1 . . 1525 . A 12 DC H5' . 34210 1 92 . 1 1 12 12 DC H6 H 1 7.027 0.0 . 1 . . 1320 . A 12 DC H6 . 34210 1 93 . 1 1 13 13 DA H1' H 1 5.993 0.001 . 1 . . 1324 . A 13 DA H1' . 34210 1 94 . 1 1 13 13 DA H2 H 1 7.654 0.002 . 1 . . 1388 . A 13 DA H2 . 34210 1 95 . 1 1 13 13 DA H2' H 1 2.420 0.002 . 1 . . 1326 . A 13 DA H2' . 34210 1 96 . 1 1 13 13 DA H2'' H 1 2.719 0.001 . 1 . . 1325 . A 13 DA H2'' . 34210 1 97 . 1 1 13 13 DA H3' H 1 4.764 0.002 . 1 . . 1508 . A 13 DA H3' . 34210 1 98 . 1 1 13 13 DA H4' H 1 4.159 0.001 . 1 . . 1526 . A 13 DA H4' . 34210 1 99 . 1 1 13 13 DA H5' H 1 3.526 0.0 . 1 . . 1527 . A 13 DA H5' . 34210 1 100 . 1 1 13 13 DA H5'' H 1 3.810 0.003 . 1 . . 1528 . A 13 DA H5'' . 34210 1 101 . 1 1 13 13 DA H8 H 1 7.981 0.001 . 1 . . 1573 . A 13 DA H8 . 34210 1 102 . 1 1 13 13 DA C8 C 13 141.444 . . 1 . . 1574 . A 13 DA C8 . 34210 1 103 . 1 1 14 14 DG H1 H 1 11.399 0.003 . 1 . . 1360 . A 14 DG H1 . 34210 1 104 . 1 1 14 14 DG H1' H 1 6.018 0.003 . 1 . . 1346 . A 14 DG H1' . 34210 1 105 . 1 1 14 14 DG H2' H 1 3.401 0.003 . 1 . . 1347 . A 14 DG H2' . 34210 1 106 . 1 1 14 14 DG H2'' H 1 2.971 0.0 . 1 . . 1348 . A 14 DG H2'' . 34210 1 107 . 1 1 14 14 DG H3' H 1 4.939 0.0 . 1 . . 1627 . A 14 DG H3' . 34210 1 108 . 1 1 14 14 DG H8 H 1 7.408 0.001 . 1 . . 1297 . A 14 DG H8 . 34210 1 109 . 1 1 14 14 DG C8 C 13 141.868 . . 1 . . 1349 . A 14 DG C8 . 34210 1 110 . 1 1 15 15 GFL H1' H 1 5.827 0.004 . 1 . . 1298 . A 15 GFL H1' . 34210 1 111 . 1 1 15 15 GFL H2' H 1 5.110 0.002 . 1 . . 1299 . A 15 GFL H2' . 34210 1 112 . 1 1 15 15 GFL H3' H 1 4.979 . . 1 . . 1529 . A 15 GFL H3' . 34210 1 113 . 1 1 15 15 GFL H8 H 1 7.665 0.002 . 1 . . 1571 . A 15 GFL H8 . 34210 1 114 . 1 1 15 15 GFL C8 C 13 140.774 . . 1 . . 1572 . A 15 GFL C8 . 34210 1 115 . 1 1 15 15 GFL HN1 H 1 11.852 0.0 . 1 . . 1343 . A 15 GFL HN1 . 34210 1 116 . 1 1 16 16 DG H1 H 1 11.520 0.001 . 1 . . 1344 . A 16 DG H1 . 34210 1 117 . 1 1 16 16 DG H1' H 1 5.905 0.004 . 1 . . 1317 . A 16 DG H1' . 34210 1 118 . 1 1 16 16 DG H2' H 1 1.894 0.004 . 1 . . 1318 . A 16 DG H2' . 34210 1 119 . 1 1 16 16 DG H2'' H 1 2.444 0.004 . 1 . . 1319 . A 16 DG H2'' . 34210 1 120 . 1 1 16 16 DG H3' H 1 4.905 0.003 . 1 . . 1615 . A 16 DG H3' . 34210 1 121 . 1 1 16 16 DG H8 H 1 7.279 0.001 . 1 . . 1315 . A 16 DG H8 . 34210 1 122 . 1 1 16 16 DG C8 C 13 136.720 . . 1 . . 1316 . A 16 DG C8 . 34210 1 123 . 1 1 17 17 DG H1' H 1 6.075 0.001 . 1 . . 1619 . A 17 DG H1' . 34210 1 124 . 1 1 17 17 DG H2' H 1 2.665 0.002 . 1 . . 1352 . A 17 DG H2' . 34210 1 125 . 1 1 17 17 DG H2'' H 1 2.374 0.004 . 1 . . 1353 . A 17 DG H2'' . 34210 1 126 . 1 1 17 17 DG H3' H 1 4.849 0.007 . 1 . . 1616 . A 17 DG H3' . 34210 1 127 . 1 1 17 17 DG H8 H 1 7.938 0.001 . 1 . . 1609 . A 17 DG H8 . 34210 1 128 . 1 1 17 17 DG C8 C 13 138.311 . . 1 . . 1610 . A 17 DG C8 . 34210 1 129 . 1 1 18 18 DA H1' H 1 5.889 0.002 . 1 . . 1355 . A 18 DA H1' . 34210 1 130 . 1 1 18 18 DA H2 H 1 7.270 . . 1 . . 1470 . A 18 DA H2 . 34210 1 131 . 1 1 18 18 DA H2' H 1 2.404 0.002 . 1 . . 1386 . A 18 DA H2' . 34210 1 132 . 1 1 18 18 DA H2'' H 1 2.295 0.001 . 1 . . 1387 . A 18 DA H2'' . 34210 1 133 . 1 1 18 18 DA H3' H 1 4.768 0.007 . 1 . . 1515 . A 18 DA H3' . 34210 1 134 . 1 1 18 18 DA H4' H 1 3.722 0.003 . 1 . . 1520 . A 18 DA H4' . 34210 1 135 . 1 1 18 18 DA H5' H 1 3.761 0.001 . 2 . . 1521 . A 18 DA H5' . 34210 1 136 . 1 1 18 18 DA H5'' H 1 3.878 0.003 . 2 . . 1522 . A 18 DA H5'' . 34210 1 137 . 1 1 18 18 DA H8 H 1 8.082 0.001 . 1 . . 1354 . A 18 DA H8 . 34210 1 138 . 1 1 18 18 DA C8 C 13 142.229 . . 1 . . 1570 . A 18 DA C8 . 34210 1 139 . 1 1 19 19 DC H1' H 1 5.898 . . 1 . . 1634 . A 19 DC H1' . 34210 1 140 . 1 1 19 19 DC H2' H 1 1.906 0.004 . 1 . . 1373 . A 19 DC H2' . 34210 1 141 . 1 1 19 19 DC H2'' H 1 2.431 0.005 . 1 . . 1374 . A 19 DC H2'' . 34210 1 142 . 1 1 19 19 DC H3' H 1 4.610 0.003 . 1 . . 1516 . A 19 DC H3' . 34210 1 143 . 1 1 19 19 DC H4' H 1 4.148 . . 1 . . 1629 . A 19 DC H4' . 34210 1 144 . 1 1 19 19 DC H5 H 1 5.818 0.002 . 1 . . 1282 . A 19 DC H5 . 34210 1 145 . 1 1 19 19 DC H6 H 1 7.370 0.002 . 1 . . 1281 . A 19 DC H6 . 34210 1 146 . 1 1 19 19 DC C6 C 13 142.967 . . 1 . . 1340 . A 19 DC C6 . 34210 1 147 . 1 1 20 20 DG H1 H 1 11.571 0.0 . 1 . . 1361 . A 20 DG H1 . 34210 1 148 . 1 1 20 20 DG H1' H 1 6.077 0.0 . 1 . . 1270 . A 20 DG H1' . 34210 1 149 . 1 1 20 20 DG H2' H 1 3.738 0.0 . 1 . . 1272 . A 20 DG H2' . 34210 1 150 . 1 1 20 20 DG H2'' H 1 3.190 0.001 . 1 . . 1271 . A 20 DG H2'' . 34210 1 151 . 1 1 20 20 DG H3' H 1 4.689 . . 1 . . 1628 . A 20 DG H3' . 34210 1 152 . 1 1 20 20 DG H8 H 1 7.171 0.001 . 1 . . 1273 . A 20 DG H8 . 34210 1 153 . 1 1 20 20 DG C8 C 13 141.227 . . 1 . . 1293 . A 20 DG C8 . 34210 1 154 . 1 1 21 21 DG H1 H 1 11.526 0.003 . 1 . . 1390 . A 21 DG H1 . 34210 1 155 . 1 1 21 21 DG H1' H 1 5.768 0.001 . 1 . . 1284 . A 21 DG H1' . 34210 1 156 . 1 1 21 21 DG H2' H 1 2.490 0.0 . 1 . . 1285 . A 21 DG H2' . 34210 1 157 . 1 1 21 21 DG H2'' H 1 2.490 0.0 . 1 . . 1286 . A 21 DG H2'' . 34210 1 158 . 1 1 21 21 DG H3' H 1 5.051 0.004 . 1 . . 1626 . A 21 DG H3' . 34210 1 159 . 1 1 21 21 DG H8 H 1 7.403 0.001 . 1 . . 1283 . A 21 DG H8 . 34210 1 160 . 1 1 21 21 DG C8 C 13 140.774 . . 1 . . 1292 . A 21 DG C8 . 34210 1 161 . 1 1 22 22 DG H1 H 1 11.702 0.0 . 1 . . 1345 . A 22 DG H1 . 34210 1 162 . 1 1 22 22 DG H1' H 1 6.191 0.003 . 1 . . 1288 . A 22 DG H1' . 34210 1 163 . 1 1 22 22 DG H2' H 1 2.575 0.003 . 1 . . 1289 . A 22 DG H2' . 34210 1 164 . 1 1 22 22 DG H2'' H 1 2.285 0.001 . 1 . . 1290 . A 22 DG H2'' . 34210 1 165 . 1 1 22 22 DG H3' H 1 4.677 0.002 . 1 . . 1363 . A 22 DG H3' . 34210 1 166 . 1 1 22 22 DG H8 H 1 7.994 0.001 . 1 . . 1287 . A 22 DG H8 . 34210 1 167 . 1 1 22 22 DG C8 C 13 138.638 . . 1 . . 1291 . A 22 DG C8 . 34210 1 stop_ save_