data_34174 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34174 _Entry.Title ; 2'F-ANA-G modified quadruplex with a flipped tetrad ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-27 _Entry.Accession_date 2017-08-27 _Entry.Last_release_date 2017-10-09 _Entry.Original_release_date 2017-10-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 J. Dickerhoff J. . . . 34174 2 K. Weisz K. . . . 34174 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 2'F-ANA . 34174 DNA . 34174 G-Quadruplex . 34174 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34174 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 27 34174 '1H chemical shifts' 164 34174 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 . . 2017-10-13 . original BMRB . 34174 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5OV2 'BMRB Entry Tracking System' 34174 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34174 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.jpclett.7b02428 _Citation.PubMed_ID 28976755 _Citation.Full_citation . _Citation.Title ; Nonconventional C-HF Hydrogen Bonds Support a Tetrad Flip in Modified G-Quadruplexes. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Phys. Chem. Lett.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1948-7185 _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 5148 _Citation.Page_last 5152 _Citation.Year 2017 _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. . . . 34174 1 2 K. Weisz K. . . . 34174 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34174 _Assembly.ID 1 _Assembly.Name 'artificial quadruplex with propeller, diagonal, and lateral loop' _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 X yes . . . . . . 34174 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34174 _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 X _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XGGATXGGACACAGGGGACX 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 7026.464 _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 . GFL . 34174 1 2 . DG . 34174 1 3 . DG . 34174 1 4 . DA . 34174 1 5 . DT . 34174 1 6 . GFL . 34174 1 7 . DG . 34174 1 8 . DG . 34174 1 9 . DA . 34174 1 10 . DC . 34174 1 11 . DA . 34174 1 12 . DC . 34174 1 13 . DA . 34174 1 14 . DG . 34174 1 15 . DG . 34174 1 16 . DG . 34174 1 17 . DG . 34174 1 18 . DA . 34174 1 19 . DC . 34174 1 20 . GFL . 34174 1 21 . DG . 34174 1 22 . DG . 34174 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 . GFL 1 1 34174 1 . DG 2 2 34174 1 . DG 3 3 34174 1 . DA 4 4 34174 1 . DT 5 5 34174 1 . GFL 6 6 34174 1 . DG 7 7 34174 1 . DG 8 8 34174 1 . DA 9 9 34174 1 . DC 10 10 34174 1 . DA 11 11 34174 1 . DC 12 12 34174 1 . DA 13 13 34174 1 . DG 14 14 34174 1 . DG 15 15 34174 1 . DG 16 16 34174 1 . DG 17 17 34174 1 . DA 18 18 34174 1 . DC 19 19 34174 1 . GFL 20 20 34174 1 . DG 21 21 34174 1 . DG 22 22 34174 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 34174 _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' . . . . . . . . . . . . . . . . . . . . 34174 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 34174 _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' . . . . . . . . . . . . . . . . 34174 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 34174 _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.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 34174 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 34174 GFL NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F SMILES CACTVS 3.341 34174 GFL O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3F)COP(=O)(O)O SMILES ACDLabs 10.04 34174 GFL ZTDPJNQLNRZPCT-AYQXTPAHSA-N InChIKey InChI 1.03 34174 GFL c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 34174 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 34174 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 34174 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 34174 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 . 34174 GFL P P P P . P . . N 0 . . . 1 no no . . . . -9.616 . 2.281 . 7.702 . 5.050 -0.836 -0.276 2 . 34174 GFL O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . -10.702 . 1.354 . 7.312 . 4.844 -1.472 1.044 3 . 34174 GFL O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . -8.212 . 1.812 . 7.696 . 6.070 0.400 -0.123 4 . 34174 GFL O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -9.713 . 3.591 . 6.757 . 3.640 -0.301 -0.840 5 . 34174 GFL C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -9.677 . 4.918 . 7.322 . 3.093 0.558 0.163 6 . 34174 GFL C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -8.273 . 5.501 . 7.402 . 1.745 1.104 -0.312 7 . 34174 GFL O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -7.384 . 4.654 . 8.172 . 0.778 0.036 -0.413 8 . 34174 GFL C3' C3' C3' C3* . C . . R 0 . . . 1 no no . . . . -7.636 . 5.658 . 6.007 . 1.155 2.073 0.736 9 . 34174 GFL O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -7.586 . 7.060 . 5.627 . 1.426 3.428 0.373 10 . 34174 GFL C2' C2' C2' C2* . C . . S 0 . . . 1 no no . . . . -6.251 . 5.078 . 6.177 . -0.366 1.793 0.693 11 . 34174 GFL C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -6.084 . 4.933 . 7.669 . -0.512 0.685 -0.374 12 . 34174 GFL N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -5.068 . 3.918 . 7.996 . -1.551 -0.269 0.020 13 . 34174 GFL C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -5.179 . 2.605 . 8.308 . -1.360 -1.433 0.706 14 . 34174 GFL N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -4.081 . 1.957 . 8.554 . -2.502 -2.032 0.884 15 . 34174 GFL C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -3.114 . 2.963 . 8.385 . -3.489 -1.291 0.326 16 . 34174 GFL C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -1.690 . 2.920 . 8.508 . -4.891 -1.442 0.214 17 . 34174 GFL O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -0.967 . 1.971 . 8.808 . -5.454 -2.415 0.686 18 . 34174 GFL N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -1.123 . 4.159 . 8.247 . -5.592 -0.478 -0.423 19 . 34174 GFL C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -1.824 . 5.296 . 7.912 . -4.952 0.603 -0.951 20 . 34174 GFL N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -1.117 . 6.390 . 7.692 . -5.688 1.563 -1.598 21 . 34174 GFL N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -3.139 . 5.345 . 7.797 . -3.650 0.755 -0.854 22 . 34174 GFL C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -3.721 . 4.157 . 8.044 . -2.892 -0.155 -0.232 23 . 34174 GFL F F F F . F . . N 0 . . . 1 no no . . . . -6.172 . 3.860 . 5.559 . -0.816 1.339 1.937 24 . 34174 GFL HO3P HO3P HO3P HO3P . H . . N 0 . . . 0 no no . . . . -10.017 . 2.157 . 9.794 . 6.505 -2.209 -0.928 25 . 34174 GFL HO2P HO2P HO2P HO2P . H . . N 0 . . . 0 no no . . . . -7.915 . 1.712 . 6.799 . 6.177 0.785 -1.004 26 . 34174 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 . 34174 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 . 34174 GFL H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -8.391 . 6.482 . 7.885 . 1.857 1.606 -1.273 29 . 34174 GFL H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -8.203 . 5.153 . 5.211 . 1.556 1.856 1.726 30 . 34174 GFL HO3' HO3' HO3' HO3* . H . . N 0 . . . 0 no no . . . . -7.575 . 7.600 . 6.408 . 1.035 3.985 1.061 31 . 34174 GFL H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . -5.468 . 5.709 . 5.732 . -0.911 2.689 0.395 32 . 34174 GFL H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -5.696 . 5.845 . 8.147 . -0.746 1.122 -1.344 33 . 34174 GFL H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -6.141 . 2.117 . 8.350 . -0.405 -1.802 1.049 34 . 34174 GFL HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . -0.127 . 4.232 . 8.307 . -6.554 -0.560 -0.512 35 . 34174 GFL HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . -1.714 . 7.156 . 7.453 . -5.247 2.340 -1.976 36 . 34174 GFL HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . -0.121 . 6.445 . 7.756 . -6.650 1.463 -1.681 37 . 34174 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 . 34174 GFL 2 . SING O3P HO3P no N 2 . 34174 GFL 3 . DOUB P O1P no N 3 . 34174 GFL 4 . SING P O2P no N 4 . 34174 GFL 5 . SING P O5' no N 5 . 34174 GFL 6 . SING O2P HO2P no N 6 . 34174 GFL 7 . SING O5' C5' no N 7 . 34174 GFL 8 . SING C5' C4' no N 8 . 34174 GFL 9 . SING C5' H5'1 no N 9 . 34174 GFL 10 . SING C5' H5'2 no N 10 . 34174 GFL 11 . SING C4' O4' no N 11 . 34174 GFL 12 . SING C4' C3' no N 12 . 34174 GFL 13 . SING C4' H4' no N 13 . 34174 GFL 14 . SING O4' C1' no N 14 . 34174 GFL 15 . SING C3' O3' no N 15 . 34174 GFL 16 . SING C3' C2' no N 16 . 34174 GFL 17 . SING C3' H3' no N 17 . 34174 GFL 18 . SING O3' HO3' no N 18 . 34174 GFL 19 . SING C2' C1' no N 19 . 34174 GFL 20 . SING C2' F no N 20 . 34174 GFL 21 . SING C2' H2' no N 21 . 34174 GFL 22 . SING C1' N9 no N 22 . 34174 GFL 23 . SING C1' H1' no N 23 . 34174 GFL 24 . SING N9 C8 yes N 24 . 34174 GFL 25 . SING N9 C4 yes N 25 . 34174 GFL 26 . DOUB C8 N7 yes N 26 . 34174 GFL 27 . SING C8 H8 no N 27 . 34174 GFL 28 . SING N7 C5 yes N 28 . 34174 GFL 29 . SING C5 C6 no N 29 . 34174 GFL 30 . DOUB C5 C4 yes N 30 . 34174 GFL 31 . DOUB C6 O6 no N 31 . 34174 GFL 32 . SING C6 N1 no N 32 . 34174 GFL 33 . SING N1 C2 no N 33 . 34174 GFL 34 . SING N1 HN1 no N 34 . 34174 GFL 35 . SING C2 N2 no N 35 . 34174 GFL 36 . DOUB C2 N3 no N 36 . 34174 GFL 37 . SING N2 HN21 no N 37 . 34174 GFL 38 . SING N2 HN22 no N 38 . 34174 GFL 39 . SING N3 C4 no N 39 . 34174 GFL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34174 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.58 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 . . 0.58 . . mM . . . . 34174 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34174 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34174 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.58 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 . . 0.58 . . mM . . . . 34174 2 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34174 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 34174 _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' 10 . mM 34174 1 pH 7 . pH 34174 1 pressure 1 . atm 34174 1 temperature 298 . K 34174 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34174 _Software.ID 1 _Software.Name AMBER _Software.Version . _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' . . 34174 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34174 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34174 _Software.ID 2 _Software.Name Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34174 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34174 2 'peak picking' 34174 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34174 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34174 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34174 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 34174 _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 34174 _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 . . . 34174 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 34174 _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 . . . . . . . . . . . . . . . . 34174 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34174 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34174 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34174 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34174 1 6 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34174 1 7 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34174 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34174 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 34174 _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34174 1 H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 34174 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 34174 _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' . . . 34174 1 2 '2D DQF-COSY' . . . 34174 1 3 '2D 1H-13C HSQC aromatic' . . . 34174 1 4 '2D 1H-1H TOCSY' . . . 34174 1 5 '2D 1H-1H NOESY' . . . 34174 1 6 '2D DQF-COSY' . . . 34174 1 7 '2D 1H-13C HSQC aromatic' . . . 34174 1 8 '2D 1H-1H TOCSY' . . . 34174 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GFL H1' H 1 6.241 0.003 . 1 . 2079 . X 1 GFL H1' . 34174 1 2 . 1 1 1 1 GFL H2' H 1 5.467 0.003 . 1 . 2080 . X 1 GFL H2' . 34174 1 3 . 1 1 1 1 GFL H3' H 1 4.987 0.002 . 1 . 2129 . X 1 GFL H3' . 34174 1 4 . 1 1 1 1 GFL H4' H 1 4.378 0.003 . 1 . 2134 . X 1 GFL H4' . 34174 1 5 . 1 1 1 1 GFL H5'1 H 1 3.995 0.002 . 2 . 2191 . X 1 GFL H5'1 . 34174 1 6 . 1 1 1 1 GFL H5'2 H 1 4.040 0.002 . 2 . 2192 . X 1 GFL H5'2 . 34174 1 7 . 1 1 1 1 GFL H8 H 1 7.995 0.002 . 1 . 2081 . X 1 GFL H8 . 34174 1 8 . 1 1 1 1 GFL C8 C 13 139.083 . . 1 . 2149 . X 1 GFL C8 . 34174 1 9 . 1 1 1 1 GFL HN1 H 1 11.828 0.004 . 1 . 2126 . X 1 GFL HN1 . 34174 1 10 . 1 1 2 2 DG H1 H 1 11.468 0.002 . 1 . 2127 . X 2 DG H1 . 34174 1 11 . 1 1 2 2 DG H1' H 1 6.133 0.004 . 1 . 2095 . X 2 DG H1' . 34174 1 12 . 1 1 2 2 DG H2' H 1 2.529 0.001 . 1 . 2094 . X 2 DG H2' . 34174 1 13 . 1 1 2 2 DG H2'' H 1 2.728 0.004 . 1 . 2093 . X 2 DG H2'' . 34174 1 14 . 1 1 2 2 DG H3' H 1 5.007 0.001 . 1 . 2201 . X 2 DG H3' . 34174 1 15 . 1 1 2 2 DG H4' H 1 4.488 0.002 . 1 . 2208 . X 2 DG H4' . 34174 1 16 . 1 1 2 2 DG H8 H 1 7.668 0.001 . 1 . 2082 . X 2 DG H8 . 34174 1 17 . 1 1 2 2 DG C8 C 13 137.725 . . 1 . 2096 . X 2 DG C8 . 34174 1 18 . 1 1 3 3 DG H1 H 1 11.220 0.004 . 1 . 2128 . X 3 DG H1 . 34174 1 19 . 1 1 3 3 DG H1' H 1 6.145 0.003 . 1 . 2172 . X 3 DG H1' . 34174 1 20 . 1 1 3 3 DG H2' H 1 2.634 0.002 . 1 . 2173 . X 3 DG H2' . 34174 1 21 . 1 1 3 3 DG H2'' H 1 2.554 0.002 . 1 . 2174 . X 3 DG H2'' . 34174 1 22 . 1 1 3 3 DG H3' H 1 5.006 0.002 . 1 . 2202 . X 3 DG H3' . 34174 1 23 . 1 1 3 3 DG H8 H 1 7.680 0.001 . 1 . 2170 . X 3 DG H8 . 34174 1 24 . 1 1 3 3 DG C8 C 13 137.483 . . 1 . 2171 . X 3 DG C8 . 34174 1 25 . 1 1 4 4 DA H1' H 1 6.603 0.002 . 1 . 2102 . X 4 DA H1' . 34174 1 26 . 1 1 4 4 DA H2 H 1 8.322 0.001 . 1 . 2213 . X 4 DA H2 . 34174 1 27 . 1 1 4 4 DA H2' H 1 2.920 0.002 . 1 . 2104 . X 4 DA H2' . 34174 1 28 . 1 1 4 4 DA H2'' H 1 2.920 0.002 . 1 . 2105 . X 4 DA H2'' . 34174 1 29 . 1 1 4 4 DA H3' H 1 4.899 0.003 . 1 . 2130 . X 4 DA H3' . 34174 1 30 . 1 1 4 4 DA H4' H 1 4.608 0.001 . 1 . 2131 . X 4 DA H4' . 34174 1 31 . 1 1 4 4 DA H5' H 1 4.067 0.004 . 1 . 2190 . X 4 DA H5' . 34174 1 32 . 1 1 4 4 DA H5'' H 1 4.113 0.004 . 1 . 2189 . X 4 DA H5'' . 34174 1 33 . 1 1 4 4 DA H8 H 1 8.567 0.001 . 1 . 2101 . X 4 DA H8 . 34174 1 34 . 1 1 4 4 DA C2 C 13 155.452 . . 1 . 2214 . X 4 DA C2 . 34174 1 35 . 1 1 4 4 DA C8 C 13 142.642 . . 1 . 2103 . X 4 DA C8 . 34174 1 36 . 1 1 5 5 DT H1' H 1 6.539 0.002 . 1 . 2040 . X 5 DT H1' . 34174 1 37 . 1 1 5 5 DT H2' H 1 2.611 0.003 . 1 . 2107 . X 5 DT H2' . 34174 1 38 . 1 1 5 5 DT H2'' H 1 2.680 0.004 . 1 . 2106 . X 5 DT H2'' . 34174 1 39 . 1 1 5 5 DT H3' H 1 5.017 0.002 . 1 . 2132 . X 5 DT H3' . 34174 1 40 . 1 1 5 5 DT H4' H 1 4.468 0.001 . 1 . 2133 . X 5 DT H4' . 34174 1 41 . 1 1 5 5 DT H6 H 1 7.870 0.001 . 1 . 2038 . X 5 DT H6 . 34174 1 42 . 1 1 5 5 DT H71 H 1 2.048 0.003 . 1 . 2039 . X 5 DT H71 . 34174 1 43 . 1 1 5 5 DT H72 H 1 2.048 0.003 . 1 . 2039 . X 5 DT H72 . 34174 1 44 . 1 1 5 5 DT H73 H 1 2.048 0.003 . 1 . 2039 . X 5 DT H73 . 34174 1 45 . 1 1 5 5 DT C6 C 13 140.377 . . 1 . 2041 . X 5 DT C6 . 34174 1 46 . 1 1 6 6 GFL H1' H 1 6.143 0.002 . 1 . 2076 . X 6 GFL H1' . 34174 1 47 . 1 1 6 6 GFL H2' H 1 5.364 0.002 . 1 . 2077 . X 6 GFL H2' . 34174 1 48 . 1 1 6 6 GFL H3' H 1 5.029 0.003 . 1 . 2137 . X 6 GFL H3' . 34174 1 49 . 1 1 6 6 GFL H4' H 1 4.351 0.004 . 1 . 2135 . X 6 GFL H4' . 34174 1 50 . 1 1 6 6 GFL H5'1 H 1 4.157 0.004 . 1 . 2224 . X 6 GFL H5'1 . 34174 1 51 . 1 1 6 6 GFL H5'2 H 1 3.890 0.002 . 1 . 2223 . X 6 GFL H5'2 . 34174 1 52 . 1 1 6 6 GFL H8 H 1 7.847 0.001 . 1 . 2160 . X 6 GFL H8 . 34174 1 53 . 1 1 6 6 GFL C8 C 13 140.305 . . 1 . 2161 . X 6 GFL C8 . 34174 1 54 . 1 1 6 6 GFL HN1 H 1 11.671 0.002 . 1 . 2120 . X 6 GFL HN1 . 34174 1 55 . 1 1 7 7 DG H1 H 1 11.348 0.002 . 1 . 2121 . X 7 DG H1 . 34174 1 56 . 1 1 7 7 DG H1' H 1 5.921 0.001 . 1 . 2064 . X 7 DG H1' . 34174 1 57 . 1 1 7 7 DG H2' H 1 2.603 0.002 . 1 . 2066 . X 7 DG H2' . 34174 1 58 . 1 1 7 7 DG H2'' H 1 2.701 0.003 . 1 . 2065 . X 7 DG H2'' . 34174 1 59 . 1 1 7 7 DG H3' H 1 5.072 0.003 . 1 . 2136 . X 7 DG H3' . 34174 1 60 . 1 1 7 7 DG H4' H 1 4.387 0.001 . 1 . 2187 . X 7 DG H4' . 34174 1 61 . 1 1 7 7 DG H5' H 1 4.272 . . 2 . 2228 . X 7 DG H5' . 34174 1 62 . 1 1 7 7 DG H5'' H 1 4.215 . . 2 . 2229 . X 7 DG H5'' . 34174 1 63 . 1 1 7 7 DG H8 H 1 7.648 0.001 . 1 . 2078 . X 7 DG H8 . 34174 1 64 . 1 1 7 7 DG C8 C 13 137.216 . . 1 . 2097 . X 7 DG C8 . 34174 1 65 . 1 1 8 8 DG H1 H 1 11.095 0.003 . 1 . 2196 . X 8 DG H1 . 34174 1 66 . 1 1 8 8 DG H1' H 1 5.880 0.002 . 1 . 2061 . X 8 DG H1' . 34174 1 67 . 1 1 8 8 DG H2' H 1 2.153 0.003 . 1 . 2058 . X 8 DG H2' . 34174 1 68 . 1 1 8 8 DG H2'' H 1 2.393 0.003 . 1 . 2057 . X 8 DG H2'' . 34174 1 69 . 1 1 8 8 DG H3' H 1 4.958 0.003 . 1 . 2139 . X 8 DG H3' . 34174 1 70 . 1 1 8 8 DG H4' H 1 4.414 0.002 . 1 . 2209 . X 8 DG H4' . 34174 1 71 . 1 1 8 8 DG H8 H 1 7.505 0.002 . 1 . 2062 . X 8 DG H8 . 34174 1 72 . 1 1 8 8 DG C8 C 13 136.762 . . 1 . 2063 . X 8 DG C8 . 34174 1 73 . 1 1 9 9 DA H1' H 1 6.037 0.003 . 1 . 2055 . X 9 DA H1' . 34174 1 74 . 1 1 9 9 DA H2 H 1 7.733 0.003 . 1 . 2220 . X 9 DA H2 . 34174 1 75 . 1 1 9 9 DA H2' H 1 2.684 0.003 . 1 . 2059 . X 9 DA H2' . 34174 1 76 . 1 1 9 9 DA H2'' H 1 2.542 0.004 . 1 . 2060 . X 9 DA H2'' . 34174 1 77 . 1 1 9 9 DA H3' H 1 4.961 0.003 . 1 . 2140 . X 9 DA H3' . 34174 1 78 . 1 1 9 9 DA H4' H 1 4.418 0.003 . 1 . 2210 . X 9 DA H4' . 34174 1 79 . 1 1 9 9 DA H8 H 1 8.067 0.002 . 1 . 2054 . X 9 DA H8 . 34174 1 80 . 1 1 9 9 DA C2 C 13 154.740 . . 1 . 2221 . X 9 DA C2 . 34174 1 81 . 1 1 9 9 DA C8 C 13 141.656 . . 1 . 2056 . X 9 DA C8 . 34174 1 82 . 1 1 10 10 DC H1' H 1 5.831 0.003 . 1 . 2053 . X 10 DC H1' . 34174 1 83 . 1 1 10 10 DC H2' H 1 1.789 0.005 . 1 . 2111 . X 10 DC H2' . 34174 1 84 . 1 1 10 10 DC H2'' H 1 2.172 0.002 . 1 . 2110 . X 10 DC H2'' . 34174 1 85 . 1 1 10 10 DC H3' H 1 4.595 0.005 . 1 . 2141 . X 10 DC H3' . 34174 1 86 . 1 1 10 10 DC H4' H 1 4.080 0.0 . 1 . 2204 . X 10 DC H4' . 34174 1 87 . 1 1 10 10 DC H5 H 1 5.896 0.001 . 1 . 2052 . X 10 DC H5 . 34174 1 88 . 1 1 10 10 DC H6 H 1 7.583 0.001 . 1 . 2051 . X 10 DC H6 . 34174 1 89 . 1 1 10 10 DC C6 C 13 143.474 . . 1 . 2146 . X 10 DC C6 . 34174 1 90 . 1 1 11 11 DA H1' H 1 5.750 0.002 . 1 . 2048 . X 11 DA H1' . 34174 1 91 . 1 1 11 11 DA H2 H 1 7.681 0.001 . 1 . 2218 . X 11 DA H2 . 34174 1 92 . 1 1 11 11 DA H2' H 1 2.401 0.003 . 1 . 2117 . X 11 DA H2' . 34174 1 93 . 1 1 11 11 DA H2'' H 1 2.089 0.007 . 1 . 2116 . X 11 DA H2'' . 34174 1 94 . 1 1 11 11 DA H3' H 1 4.458 0.006 . 1 . 2142 . X 11 DA H3' . 34174 1 95 . 1 1 11 11 DA H4' H 1 3.934 0.003 . 1 . 2205 . X 11 DA H4' . 34174 1 96 . 1 1 11 11 DA H8 H 1 7.853 0.001 . 1 . 2047 . X 11 DA H8 . 34174 1 97 . 1 1 11 11 DA C2 C 13 154.557 . . 1 . 2219 . X 11 DA C2 . 34174 1 98 . 1 1 11 11 DA C8 C 13 141.587 . . 1 . 2049 . X 11 DA C8 . 34174 1 99 . 1 1 12 12 DC H1' H 1 5.502 0.004 . 1 . 2044 . X 12 DC H1' . 34174 1 100 . 1 1 12 12 DC H2' H 1 1.704 0.001 . 1 . 2109 . X 12 DC H2' . 34174 1 101 . 1 1 12 12 DC H2'' H 1 1.998 0.004 . 1 . 2108 . X 12 DC H2'' . 34174 1 102 . 1 1 12 12 DC H3' H 1 4.395 0.003 . 1 . 2143 . X 12 DC H3' . 34174 1 103 . 1 1 12 12 DC H4' H 1 3.553 0.002 . 1 . 2206 . X 12 DC H4' . 34174 1 104 . 1 1 12 12 DC H5 H 1 5.180 0.002 . 1 . 2043 . X 12 DC H5 . 34174 1 105 . 1 1 12 12 DC H5' H 1 3.352 0.001 . 2 . 2230 . X 12 DC H5' . 34174 1 106 . 1 1 12 12 DC H5'' H 1 3.540 0.0 . 2 . 2231 . X 12 DC H5'' . 34174 1 107 . 1 1 12 12 DC H6 H 1 7.022 0.001 . 1 . 2042 . X 12 DC H6 . 34174 1 108 . 1 1 12 12 DC C6 C 13 143.606 . . 1 . 2148 . X 12 DC C6 . 34174 1 109 . 1 1 13 13 DA H1' H 1 5.792 0.003 . 1 . 2046 . X 13 DA H1' . 34174 1 110 . 1 1 13 13 DA H2 H 1 7.755 0.001 . 1 . 2215 . X 13 DA H2 . 34174 1 111 . 1 1 13 13 DA H2' H 1 2.359 0.002 . 1 . 2113 . X 13 DA H2' . 34174 1 112 . 1 1 13 13 DA H2'' H 1 2.671 0.001 . 1 . 2112 . X 13 DA H2'' . 34174 1 113 . 1 1 13 13 DA H3' H 1 4.758 0.003 . 1 . 2144 . X 13 DA H3' . 34174 1 114 . 1 1 13 13 DA H4' H 1 4.105 0.005 . 1 . 2175 . X 13 DA H4' . 34174 1 115 . 1 1 13 13 DA H5' H 1 3.784 0.003 . 2 . 2176 . X 13 DA H5' . 34174 1 116 . 1 1 13 13 DA H5'' H 1 3.431 0.001 . 2 . 2177 . X 13 DA H5'' . 34174 1 117 . 1 1 13 13 DA H8 H 1 7.895 0.002 . 1 . 2045 . X 13 DA H8 . 34174 1 118 . 1 1 13 13 DA C2 C 13 154.400 . . 1 . 2216 . X 13 DA C2 . 34174 1 119 . 1 1 13 13 DA C8 C 13 141.340 . . 1 . 2050 . X 13 DA C8 . 34174 1 120 . 1 1 14 14 DG H1 H 1 11.224 0.002 . 1 . 2122 . X 14 DG H1 . 34174 1 121 . 1 1 14 14 DG H1' H 1 6.029 0.002 . 1 . 2084 . X 14 DG H1' . 34174 1 122 . 1 1 14 14 DG H2' H 1 3.520 0.003 . 1 . 2089 . X 14 DG H2' . 34174 1 123 . 1 1 14 14 DG H2'' H 1 3.006 0.002 . 1 . 2090 . X 14 DG H2'' . 34174 1 124 . 1 1 14 14 DG H3' H 1 4.889 0.004 . 1 . 2211 . X 14 DG H3' . 34174 1 125 . 1 1 14 14 DG H4' H 1 4.344 0.001 . 1 . 2235 . X 14 DG H4' . 34174 1 126 . 1 1 14 14 DG H8 H 1 7.221 0.001 . 1 . 2083 . X 14 DG H8 . 34174 1 127 . 1 1 14 14 DG C8 C 13 141.395 . . 1 . 2100 . X 14 DG C8 . 34174 1 128 . 1 1 15 15 DG H1 H 1 11.431 0.003 . 1 . 2119 . X 15 DG H1 . 34174 1 129 . 1 1 15 15 DG H1' H 1 5.823 0.003 . 1 . 2086 . X 15 DG H1' . 34174 1 130 . 1 1 15 15 DG H2' H 1 2.848 0.001 . 1 . 2092 . X 15 DG H2' . 34174 1 131 . 1 1 15 15 DG H2'' H 1 2.893 0.002 . 1 . 2091 . X 15 DG H2'' . 34174 1 132 . 1 1 15 15 DG H3' H 1 4.996 0.002 . 1 . 2200 . X 15 DG H3' . 34174 1 133 . 1 1 15 15 DG H4' H 1 4.285 0.002 . 1 . 2207 . X 15 DG H4' . 34174 1 134 . 1 1 15 15 DG H8 H 1 7.341 0.002 . 1 . 2085 . X 15 DG H8 . 34174 1 135 . 1 1 15 15 DG C8 C 13 140.707 . . 1 . 2099 . X 15 DG C8 . 34174 1 136 . 1 1 16 16 DG H1 H 1 11.016 0.002 . 1 . 2118 . X 16 DG H1 . 34174 1 137 . 1 1 16 16 DG H1' H 1 5.780 0.001 . 1 . 2088 . X 16 DG H1' . 34174 1 138 . 1 1 16 16 DG H2' H 1 2.518 0.002 . 1 . 2115 . X 16 DG H2' . 34174 1 139 . 1 1 16 16 DG H2'' H 1 2.267 0.003 . 1 . 2114 . X 16 DG H2'' . 34174 1 140 . 1 1 16 16 DG H3' H 1 4.916 0.002 . 1 . 2227 . X 16 DG H3' . 34174 1 141 . 1 1 16 16 DG H4' H 1 4.293 0.003 . 1 . 2234 . X 16 DG H4' . 34174 1 142 . 1 1 16 16 DG H8 H 1 7.488 0.001 . 1 . 2087 . X 16 DG H8 . 34174 1 143 . 1 1 16 16 DG C8 C 13 141.271 . . 1 . 2098 . X 16 DG C8 . 34174 1 144 . 1 1 17 17 DG H1' H 1 6.155 0.002 . 1 . 2198 . X 17 DG H1' . 34174 1 145 . 1 1 17 17 DG H2' H 1 2.960 0.004 . 1 . 2225 . X 17 DG H2' . 34174 1 146 . 1 1 17 17 DG H2'' H 1 2.784 0.003 . 1 . 2226 . X 17 DG H2'' . 34174 1 147 . 1 1 17 17 DG H3' H 1 5.111 0.002 . 1 . 2232 . X 17 DG H3' . 34174 1 148 . 1 1 17 17 DG H8 H 1 7.893 0.003 . 1 . 2180 . X 17 DG H8 . 34174 1 149 . 1 1 17 17 DG C8 C 13 139.059 . . 1 . 2181 . X 17 DG C8 . 34174 1 150 . 1 1 18 18 DA H1' H 1 6.045 0.002 . 1 . 2193 . X 18 DA H1' . 34174 1 151 . 1 1 18 18 DA H2 H 1 7.679 0.003 . 1 . 2197 . X 18 DA H2 . 34174 1 152 . 1 1 18 18 DA H2' H 1 2.455 0.002 . 1 . 2194 . X 18 DA H2' . 34174 1 153 . 1 1 18 18 DA H2'' H 1 2.361 0.002 . 1 . 2195 . X 18 DA H2'' . 34174 1 154 . 1 1 18 18 DA H3' H 1 5.181 0.003 . 1 . 2203 . X 18 DA H3' . 34174 1 155 . 1 1 18 18 DA H8 H 1 7.985 0.001 . 1 . 2178 . X 18 DA H8 . 34174 1 156 . 1 1 18 18 DA C2 C 13 154.841 . . 1 . 2217 . X 18 DA C2 . 34174 1 157 . 1 1 18 18 DA C8 C 13 141.755 . . 1 . 2179 . X 18 DA C8 . 34174 1 158 . 1 1 19 19 DC H1' H 1 5.602 0.002 . 1 . 2069 . X 19 DC H1' . 34174 1 159 . 1 1 19 19 DC H2' H 1 2.034 0.002 . 1 . 2071 . X 19 DC H2' . 34174 1 160 . 1 1 19 19 DC H2'' H 1 2.493 0.003 . 1 . 2070 . X 19 DC H2'' . 34174 1 161 . 1 1 19 19 DC H3' H 1 4.695 0.003 . 1 . 2145 . X 19 DC H3' . 34174 1 162 . 1 1 19 19 DC H4' H 1 4.523 0.003 . 1 . 2199 . X 19 DC H4' . 34174 1 163 . 1 1 19 19 DC H5 H 1 5.737 0.002 . 1 . 2068 . X 19 DC H5 . 34174 1 164 . 1 1 19 19 DC H5' H 1 3.881 0.004 . 1 . 2183 . X 19 DC H5' . 34174 1 165 . 1 1 19 19 DC H5'' H 1 3.698 0.009 . 1 . 2212 . X 19 DC H5'' . 34174 1 166 . 1 1 19 19 DC H6 H 1 7.617 0.002 . 1 . 2067 . X 19 DC H6 . 34174 1 167 . 1 1 19 19 DC C6 C 13 143.722 . . 1 . 2147 . X 19 DC C6 . 34174 1 168 . 1 1 20 20 GFL H1' H 1 5.895 0.0 . 1 . 2073 . X 20 GFL H1' . 34174 1 169 . 1 1 20 20 GFL H2' H 1 5.459 0.001 . 1 . 2074 . X 20 GFL H2' . 34174 1 170 . 1 1 20 20 GFL H3' H 1 4.723 0.004 . 1 . 2222 . X 20 GFL H3' . 34174 1 171 . 1 1 20 20 GFL H4' H 1 4.306 0.004 . 1 . 2138 . X 20 GFL H4' . 34174 1 172 . 1 1 20 20 GFL H8 H 1 8.012 0.001 . 1 . 2072 . X 20 GFL H8 . 34174 1 173 . 1 1 20 20 GFL C8 C 13 140.913 . . 1 . 2150 . X 20 GFL C8 . 34174 1 174 . 1 1 20 20 GFL HN1 H 1 11.638 0.002 . 1 . 2123 . X 20 GFL HN1 . 34174 1 175 . 1 1 21 21 DG H1 H 1 11.483 0.004 . 1 . 2124 . X 21 DG H1 . 34174 1 176 . 1 1 21 21 DG H1' H 1 5.970 0.004 . 1 . 2155 . X 21 DG H1' . 34174 1 177 . 1 1 21 21 DG H2' H 1 2.652 0.004 . 1 . 2156 . X 21 DG H2' . 34174 1 178 . 1 1 21 21 DG H2'' H 1 2.753 0.001 . 1 . 2157 . X 21 DG H2'' . 34174 1 179 . 1 1 21 21 DG H3' H 1 5.118 0.001 . 1 . 2185 . X 21 DG H3' . 34174 1 180 . 1 1 21 21 DG H4' H 1 4.471 0.002 . 1 . 2186 . X 21 DG H4' . 34174 1 181 . 1 1 21 21 DG H8 H 1 7.846 0.002 . 1 . 2075 . X 21 DG H8 . 34174 1 182 . 1 1 21 21 DG C8 C 13 137.888 . . 1 . 2158 . X 21 DG C8 . 34174 1 183 . 1 1 22 22 DG H1 H 1 11.359 0.002 . 1 . 2125 . X 22 DG H1 . 34174 1 184 . 1 1 22 22 DG H1' H 1 6.286 0.001 . 1 . 2152 . X 22 DG H1' . 34174 1 185 . 1 1 22 22 DG H2' H 1 2.573 0.0 . 1 . 2153 . X 22 DG H2' . 34174 1 186 . 1 1 22 22 DG H2'' H 1 2.393 0.001 . 1 . 2154 . X 22 DG H2'' . 34174 1 187 . 1 1 22 22 DG H3' H 1 4.674 0.002 . 1 . 2184 . X 22 DG H3' . 34174 1 188 . 1 1 22 22 DG H4' H 1 4.323 0.003 . 1 . 2188 . X 22 DG H4' . 34174 1 189 . 1 1 22 22 DG H5' H 1 4.233 0.003 . 1 . 2233 . X 22 DG H5' . 34174 1 190 . 1 1 22 22 DG H8 H 1 7.843 0.001 . 1 . 2151 . X 22 DG H8 . 34174 1 191 . 1 1 22 22 DG C8 C 13 137.513 . . 1 . 2159 . X 22 DG C8 . 34174 1 stop_ save_