data_30688 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30688 _Entry.Title ; Molecular Recognition of Guanine Metabolites and Drugs by Vacancy-Bearing G-Quadruplex in the PDGFR-b Promoter ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-18 _Entry.Accession_date 2019-11-18 _Entry.Last_release_date 2019-11-20 _Entry.Original_release_date 2019-11-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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' 30688 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 K. Wang K. B. . . 30688 2 J. Dickerhoff J. . . . 30688 3 G. Wu G. . . . 30688 4 D. Yang D. . . . 30688 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30688 G-quadruplex . 30688 PDGFR-b . 30688 Promoter . 30688 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30688 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 178 30688 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 . . 2020-03-05 . original BMRB . 30688 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6V0L . 30688 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30688 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Molecular Recognition of Guanine Metabolites and Drugs by Vacancy-Bearing G-Quadruplex in the PDGFR-b Promoter ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 K. Wang K. B. . . 30688 1 2 G. Wu G. . . . 30688 1 3 J. Dickerhoff J. . . . 30688 1 4 D. Yang D. . . . 30688 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30688 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*(3D1)P*AP*GP*GP*GP*AP*GP*GP*GP*CP*GP*GP*CP*GP*GP*GP*AP*CP*A)-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 . . . . . . 30688 1 2 entity_2 2 $entity_DGP B X no . . . . . . 30688 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30688 _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 ; XAGGGAGGGCGGCGGGACA ; _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 19 _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 5929.906 _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 . 3D1 . 30688 1 2 . DA . 30688 1 3 . DG . 30688 1 4 . DG . 30688 1 5 . DG . 30688 1 6 . DA . 30688 1 7 . DG . 30688 1 8 . DG . 30688 1 9 . DG . 30688 1 10 . DC . 30688 1 11 . DG . 30688 1 12 . DG . 30688 1 13 . DC . 30688 1 14 . DG . 30688 1 15 . DG . 30688 1 16 . DG . 30688 1 17 . DA . 30688 1 18 . DC . 30688 1 19 . DA . 30688 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 . 3D1 1 1 30688 1 . DA 2 2 30688 1 . DG 3 3 30688 1 . DG 4 4 30688 1 . DG 5 5 30688 1 . DA 6 6 30688 1 . DG 7 7 30688 1 . DG 8 8 30688 1 . DG 9 9 30688 1 . DC 10 10 30688 1 . DG 11 11 30688 1 . DG 12 12 30688 1 . DC 13 13 30688 1 . DG 14 14 30688 1 . DG 15 15 30688 1 . DG 16 16 30688 1 . DA 17 17 30688 1 . DC 18 18 30688 1 . DA 19 19 30688 1 stop_ save_ save_entity_DGP _Entity.Sf_category entity _Entity.Sf_framecode entity_DGP _Entity.Entry_ID 30688 _Entity.ID 2 _Entity.BMRB_code DGP _Entity.Name entity_DGP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID DGP _Entity.Nonpolymer_comp_label $chem_comp_DGP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 347.221 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE BMRB 30688 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE BMRB 30688 2 DGP 'Three letter code' 30688 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 DGP $chem_comp_DGP 30688 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30688 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30688 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 30688 _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' . . . . . . . . . . . . . . . . 30688 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_3D1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3D1 _Chem_comp.Entry_ID 30688 _Chem_comp.ID 3D1 _Chem_comp.Provenance PDB _Chem_comp.Name (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 3D1 _Chem_comp.PDB_code 3D1 _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 . _Chem_comp.Three_letter_code 3D1 _Chem_comp.Number_atoms_all 31 _Chem_comp.Number_atoms_nh 18 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/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 . _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'-DEOXYADENOSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H13 N5 O3' _Chem_comp.Formula_weight 251.242 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1S2G _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/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 InChI InChI 1.03 30688 3D1 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 SMILES_CANONICAL CACTVS 3.341 30688 3D1 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3 SMILES CACTVS 3.341 30688 3D1 OLXZPDWKRNYJJZ-RRKCRQDMSA-N InChIKey InChI 1.03 30688 3D1 c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30688 3D1 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30688 3D1 n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)N SMILES ACDLabs 10.04 30688 3D1 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 (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30688 3D1 2'-deoxyadenosine 'SYSTEMATIC NAME' ACDLabs 10.04 30688 3D1 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 O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . -1.376 . -10.273 . -22.038 . 4.569 1.772 1.047 1 . 30688 3D1 C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . -2.028 . -9.017 . -22.262 . 4.217 0.988 -0.094 2 . 30688 3D1 C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . -2.338 . -8.253 . -20.946 . 3.184 -0.067 0.310 3 . 30688 3D1 O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . -1.147 . -7.957 . -20.184 . 1.940 0.560 0.689 4 . 30688 3D1 C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . -0.721 . -6.618 . -20.530 . 0.912 -0.437 0.559 5 . 30688 3D1 N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 0.371 . -6.662 . -21.829 . -0.339 0.191 0.126 6 . 30688 3D1 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 0.788 . -5.643 . -22.680 . -1.604 -0.302 0.319 7 . 30688 3D1 N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 0.397 . -4.324 . -22.647 . -2.110 -1.388 0.893 8 . 30688 3D1 C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 0.994 . -3.586 . -23.634 . -3.411 -1.589 0.920 9 . 30688 3D1 N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 1.887 . -4.047 . -24.579 . -4.271 -0.738 0.389 10 . 30688 3D1 C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 2.255 . -5.410 . -24.567 . -3.858 0.376 -0.206 11 . 30688 3D1 N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 3.102 . -5.949 . -25.431 . -4.766 1.261 -0.761 12 . 30688 3D1 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 1.698 . -6.248 . -23.590 . -2.477 0.634 -0.261 13 . 30688 3D1 N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 1.898 . -7.611 . -23.368 . -1.714 1.631 -0.768 14 . 30688 3D1 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 1.121 . -7.799 . -22.352 . -0.459 1.377 -0.537 15 . 30688 3D1 C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . -1.945 . -5.876 . -21.032 . 1.386 -1.447 -0.503 16 . 30688 3D1 C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . -3.006 . -6.915 . -21.302 . 2.793 -0.943 -0.907 17 . 30688 3D1 O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -4.146 . -6.607 . -20.480 . 3.701 -2.035 -1.062 18 . 30688 3D1 H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . -1.232 . -10.708 . -22.870 . 5.221 2.462 0.863 19 . 30688 3D1 H5'1 H5'1 H5'1 H5'1 . H . . N 0 . . . 0 no no . . . . -1.368 . -8.390 . -22.879 . 3.793 1.634 -0.863 20 . 30688 3D1 H5'2 H5'2 H5'2 H5'2 . H . . N 0 . . . 0 no no . . . . -2.987 . -9.225 . -22.759 . 5.107 0.494 -0.485 21 . 30688 3D1 H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . -2.989 . -8.897 . -20.337 . 3.567 -0.684 1.123 22 . 30688 3D1 H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . -0.253 . -6.146 . -19.654 . 0.762 -0.942 1.513 23 . 30688 3D1 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 0.740 . -2.537 . -23.677 . -3.790 -2.482 1.395 24 . 30688 3D1 HN61 HN61 HN61 HN61 . H . . N 0 . . . 0 no no . . . . 2.642 . -6.085 . -26.309 . -5.716 1.071 -0.717 25 . 30688 3D1 HN62 HN62 HN62 HN62 . H . . N 0 . . . 0 no no . . . . 3.884 . -5.339 . -25.556 . -4.452 2.070 -1.193 26 . 30688 3D1 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 1.029 . -8.776 . -21.900 . 0.366 2.009 -0.829 27 . 30688 3D1 H2'1 H2'1 H2'1 H2'1 . H . . N 0 . . . 0 no no . . . . -2.295 . -5.159 . -20.275 . 1.447 -2.449 -0.077 28 . 30688 3D1 H2'2 H2'2 H2'2 H2'2 . H . . N 0 . . . 0 no no . . . . -1.712 . -5.306 . -21.943 . 0.716 -1.439 -1.364 29 . 30688 3D1 H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . -3.371 . -6.949 . -22.339 . 2.745 -0.345 -1.817 30 . 30688 3D1 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -3.874 . -6.539 . -19.572 . 3.497 -2.612 -1.811 31 . 30688 3D1 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 O5' C5' no N 1 . 30688 3D1 2 . SING O5' H5' no N 2 . 30688 3D1 3 . SING C5' C4' no N 3 . 30688 3D1 4 . SING C5' H5'1 no N 4 . 30688 3D1 5 . SING C5' H5'2 no N 5 . 30688 3D1 6 . SING C4' O4' no N 6 . 30688 3D1 7 . SING C4' C3' no N 7 . 30688 3D1 8 . SING C4' H4' no N 8 . 30688 3D1 9 . SING O4' C1' no N 9 . 30688 3D1 10 . SING C1' N9 no N 10 . 30688 3D1 11 . SING C1' C2' no N 11 . 30688 3D1 12 . SING C1' H1' no N 12 . 30688 3D1 13 . SING N9 C4 yes N 13 . 30688 3D1 14 . SING N9 C8 yes N 14 . 30688 3D1 15 . DOUB C4 N3 yes N 15 . 30688 3D1 16 . SING C4 C5 yes N 16 . 30688 3D1 17 . SING N3 C2 yes N 17 . 30688 3D1 18 . DOUB C2 N1 yes N 18 . 30688 3D1 19 . SING C2 H2 no N 19 . 30688 3D1 20 . SING N1 C6 yes N 20 . 30688 3D1 21 . SING C6 N6 no N 21 . 30688 3D1 22 . DOUB C6 C5 yes N 22 . 30688 3D1 23 . SING N6 HN61 no N 23 . 30688 3D1 24 . SING N6 HN62 no N 24 . 30688 3D1 25 . SING C5 N7 yes N 25 . 30688 3D1 26 . DOUB N7 C8 yes N 26 . 30688 3D1 27 . SING C8 H8 no N 27 . 30688 3D1 28 . SING C2' C3' no N 28 . 30688 3D1 29 . SING C2' H2'1 no N 29 . 30688 3D1 30 . SING C2' H2'2 no N 30 . 30688 3D1 31 . SING C3' O3' no N 31 . 30688 3D1 32 . SING C3' H3' no N 32 . 30688 3D1 33 . SING O3' H1 no N 33 . 30688 3D1 stop_ save_ save_chem_comp_DGP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGP _Chem_comp.Entry_ID 30688 _Chem_comp.ID DGP _Chem_comp.Provenance PDB _Chem_comp.Name 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DGP _Chem_comp.PDB_code DGP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2019-03-02 _Chem_comp.Modified_date 2019-03-02 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces DCG _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DGP _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 23 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H14 N5 O7 P' _Chem_comp.Formula_weight 347.221 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 ; InChI InChI 1.03 30688 DGP LTFMZDNNPPEQNG-KVQBGUIXSA-N InChIKey InChI 1.03 30688 DGP NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 SMILES_CANONICAL CACTVS 3.370 30688 DGP NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 SMILES CACTVS 3.370 30688 DGP O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O SMILES ACDLabs 12.01 30688 DGP c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.0 30688 DGP c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30688 DGP 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'-deoxy-5'-guanylic acid" 'SYSTEMATIC NAME' ACDLabs 12.01 30688 DGP '[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 30688 DGP 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 P P P P . P . . N 0 . . . 1 no no . . . . 47.712 . 3.277 . 6.013 . -5.025 -0.790 0.346 1 . 30688 DGP OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 48.568 . 2.714 . 7.146 . -6.036 0.152 -0.184 2 . 30688 DGP OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 46.675 . 2.318 . 5.637 . -5.526 -1.375 1.760 3 . 30688 DGP OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . 47.145 . 4.706 . 6.410 . -4.821 -2.001 -0.695 4 . 30688 DGP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 48.694 . 3.629 . 4.865 . -3.627 -0.017 0.550 5 . 30688 DGP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 50.013 . 4.115 . 4.980 . -2.976 0.703 -0.498 6 . 30688 DGP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 50.720 . 3.618 . 3.739 . -1.678 1.314 0.033 7 . 30688 DGP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 51.973 . 4.220 . 3.532 . -0.730 0.278 0.372 8 . 30688 DGP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 50.750 . 2.213 . 3.301 . -0.955 2.114 -1.081 9 . 30688 DGP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 50.023 . 1.972 . 2.080 . -1.444 3.455 -1.145 10 . 30688 DGP C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . 52.232 . 1.935 . 3.101 . 0.516 2.084 -0.600 11 . 30688 DGP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 52.787 . 3.365 . 2.795 . 0.573 0.883 0.365 12 . 30688 DGP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 54.239 . 3.510 . 2.987 . 1.569 -0.084 -0.103 13 . 30688 DGP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 55.117 . 3.925 . 1.994 . 1.328 -1.176 -0.886 14 . 30688 DGP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 56.359 . 3.867 . 2.330 . 2.440 -1.813 -1.109 15 . 30688 DGP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 56.337 . 3.298 . 3.602 . 3.457 -1.171 -0.485 16 . 30688 DGP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 57.429 . 3.015 . 4.485 . 4.850 -1.400 -0.380 17 . 30688 DGP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 58.624 . 3.119 . 4.261 . 5.369 -2.356 -0.930 18 . 30688 DGP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 56.961 . 2.523 . 5.697 . 5.590 -0.532 0.345 19 . 30688 DGP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 55.631 . 2.328 . 6.020 . 4.999 0.534 0.955 20 . 30688 DGP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 55.416 . 1.806 . 7.211 . 5.776 1.399 1.684 21 . 30688 DGP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 54.611 . 2.605 . 5.221 . 3.707 0.758 0.865 22 . 30688 DGP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 55.044 . 3.089 . 4.011 . 2.911 -0.056 0.161 23 . 30688 DGP HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 46.750 . 1.541 . 6.178 . -6.364 -1.854 1.712 24 . 30688 DGP HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . 47.449 . 4.937 . 7.280 . -4.171 -2.658 -0.411 25 . 30688 DGP H5' H5' H5' H5'1 . H . . N 0 . . . 1 no no . . . . 50.026 . 5.214 . 5.028 . -2.749 0.024 -1.319 26 . 30688 DGP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 no no . . . . 50.497 . 3.731 . 5.890 . -3.632 1.498 -0.855 27 . 30688 DGP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 49.925 . 3.971 . 3.066 . -1.878 1.949 0.896 28 . 30688 DGP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 50.263 . 1.558 . 4.039 . -1.059 1.618 -2.046 29 . 30688 DGP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 50.081 . 1.051 . 1.853 . -1.022 3.995 -1.827 30 . 30688 DGP H2' H2' H2' H2'1 . H . . N 0 . . . 1 no no . . . . 52.695 . 1.494 . 3.996 . 1.190 1.929 -1.442 31 . 30688 DGP H2'' H2'' H2'' H2'2 . H . . N 0 . . . 0 no no . . . . 52.414 . 1.234 . 2.273 . 0.765 3.007 -0.075 32 . 30688 DGP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 52.728 . 3.617 . 1.726 . 0.829 1.225 1.368 33 . 30688 DGP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 54.787 . 4.267 . 1.024 . 0.359 -1.467 -1.263 34 . 30688 DGP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 57.641 . 2.291 . 6.392 . 6.546 -0.668 0.431 35 . 30688 DGP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . 54.481 . 1.618 . 7.513 . 6.731 1.248 1.759 36 . 30688 DGP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 56.187 . 1.598 . 7.812 . 5.370 2.162 2.124 37 . 30688 DGP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB P OP1 no N 1 . 30688 DGP 2 . SING P OP2 no N 2 . 30688 DGP 3 . SING P OP3 no N 3 . 30688 DGP 4 . SING P O5' no N 4 . 30688 DGP 5 . SING OP2 HOP2 no N 5 . 30688 DGP 6 . SING OP3 HOP3 no N 6 . 30688 DGP 7 . SING O5' C5' no N 7 . 30688 DGP 8 . SING C5' C4' no N 8 . 30688 DGP 9 . SING C5' H5' no N 9 . 30688 DGP 10 . SING C5' H5'' no N 10 . 30688 DGP 11 . SING C4' O4' no N 11 . 30688 DGP 12 . SING C4' C3' no N 12 . 30688 DGP 13 . SING C4' H4' no N 13 . 30688 DGP 14 . SING O4' C1' no N 14 . 30688 DGP 15 . SING C3' O3' no N 15 . 30688 DGP 16 . SING C3' C2' no N 16 . 30688 DGP 17 . SING C3' H3' no N 17 . 30688 DGP 18 . SING O3' HO3' no N 18 . 30688 DGP 19 . SING C2' C1' no N 19 . 30688 DGP 20 . SING C2' H2' no N 20 . 30688 DGP 21 . SING C2' H2'' no N 21 . 30688 DGP 22 . SING C1' N9 no N 22 . 30688 DGP 23 . SING C1' H1' no N 23 . 30688 DGP 24 . SING N9 C8 yes N 24 . 30688 DGP 25 . SING N9 C4 yes N 25 . 30688 DGP 26 . DOUB C8 N7 yes N 26 . 30688 DGP 27 . SING C8 H8 no N 27 . 30688 DGP 28 . SING N7 C5 yes N 28 . 30688 DGP 29 . SING C5 C6 no N 29 . 30688 DGP 30 . DOUB C5 C4 yes N 30 . 30688 DGP 31 . DOUB C6 O6 no N 31 . 30688 DGP 32 . SING C6 N1 no N 32 . 30688 DGP 33 . SING N1 C2 no N 33 . 30688 DGP 34 . SING N1 HN1 no N 34 . 30688 DGP 35 . SING C2 N2 no N 35 . 30688 DGP 36 . DOUB C2 N3 no N 36 . 30688 DGP 37 . SING N2 HN21 no N 37 . 30688 DGP 38 . SING N2 HN22 no N 38 . 30688 DGP 39 . SING N3 C4 no N 39 . 30688 DGP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30688 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "3600 uM 1H DNA (5'-D(*(DA5)P*AP*GP*GP*GP*AP*GP*GP*GP*CP*GP*GP*CP*GP*GP*GP*AP*CP*(DA3)P*-3')(DGP), 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 entity_1 'natural abundance' . . 1 $entity_1 . . 3600 . . uM . . . . 30688 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30688 _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' 50 . mM 30688 1 pH 7.0 . pH 30688 1 pressure 760 . mmHg 30688 1 temperature 288 . K 30688 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30688 _Sample_condition_list.ID 2 _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' 50 . mM 30688 2 pH 7 . pH 30688 2 pressure 760 . mmHg 30688 2 temperature 298 . K 30688 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 30688 _Sample_condition_list.ID 3 _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' 50 . mM 30688 3 pH 7 . pH 30688 3 pressure 760 . mmHg 30688 3 temperature 278 . K 30688 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30688 _Software.ID 1 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30688 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30688 1 . 'peak picking' 30688 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30688 _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' . . 30688 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30688 2 . 'structure calculation' 30688 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30688 _Software.ID 3 _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' . . 30688 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30688 3 . 'structure calculation' 30688 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30688 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30688 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30688 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30688 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30688 _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 III' . 800 . . . 30688 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 30688 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30688 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30688 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30688 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30688 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30688 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30688 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 30688 _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 H 1 water protons . . . . ppm 4.88 internal direct 1.0 . . . . . 30688 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 30688 _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 TOCSY' . . . 30688 1 2 '2D 1H-1H NOESY' . . . 30688 1 3 '2D 1H-1H COSY' . . . 30688 1 4 '2D 1H-13C HSQC' . . . 30688 1 5 '2D 1H-1H NOESY' . . . 30688 1 6 '2D 1H-1H NOESY' . . . 30688 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 3D1 H1' H 1 6.139 . . . . . . . A 1 3D1 H1' . 30688 1 2 . 1 . 1 1 1 3D1 H2 H 1 7.822 . . . . . . . A 1 3D1 H2 . 30688 1 3 . 1 . 1 1 1 3D1 H2'1 H 1 2.356 . . . . . . . A 1 3D1 H2'1 . 30688 1 4 . 1 . 1 1 1 3D1 H2'2 H 1 2.417 . . . . . . . A 1 3D1 H2'2 . 30688 1 5 . 1 . 1 1 1 3D1 H3' H 1 4.663 . . . . . . . A 1 3D1 H3' . 30688 1 6 . 1 . 1 1 1 3D1 H4' H 1 4.017 . . . . . . . A 1 3D1 H4' . 30688 1 7 . 1 . 1 1 1 3D1 H5'1 H 1 3.514 . . . . . . . A 1 3D1 H5'1 . 30688 1 8 . 1 . 1 1 1 3D1 H5'2 H 1 3.511 . . . . . . . A 1 3D1 H5'2 . 30688 1 9 . 1 . 1 1 1 3D1 H8 H 1 8.029 . . . . . . . A 1 3D1 H8 . 30688 1 10 . 1 . 1 2 2 DA H1' H 1 5.932 . . . . . . . A 2 DA H1' . 30688 1 11 . 1 . 1 2 2 DA H2 H 1 7.796 . . . . . . . A 2 DA H2 . 30688 1 12 . 1 . 1 2 2 DA H2' H 1 2.186 . . . . . . . A 2 DA H2' . 30688 1 13 . 1 . 1 2 2 DA H2'' H 1 2.546 . . . . . . . A 2 DA H2'' . 30688 1 14 . 1 . 1 2 2 DA H3' H 1 4.812 . . . . . . . A 2 DA H3' . 30688 1 15 . 1 . 1 2 2 DA H4' H 1 4.047 . . . . . . . A 2 DA H4' . 30688 1 16 . 1 . 1 2 2 DA H5' H 1 3.463 . . . . . . . A 2 DA H5' . 30688 1 17 . 1 . 1 2 2 DA H5'' H 1 3.824 . . . . . . . A 2 DA H5'' . 30688 1 18 . 1 . 1 2 2 DA H8 H 1 7.906 . . . . . . . A 2 DA H8 . 30688 1 19 . 1 . 1 3 3 DG H1 H 1 11.893 . . . . . . . A 3 DG H1 . 30688 1 20 . 1 . 1 3 3 DG H1' H 1 6.138 . . . . . . . A 3 DG H1' . 30688 1 21 . 1 . 1 3 3 DG H2' H 1 2.864 . . . . . . . A 3 DG H2' . 30688 1 22 . 1 . 1 3 3 DG H2'' H 1 3.087 . . . . . . . A 3 DG H2'' . 30688 1 23 . 1 . 1 3 3 DG H3' H 1 4.970 . . . . . . . A 3 DG H3' . 30688 1 24 . 1 . 1 3 3 DG H4' H 1 4.470 . . . . . . . A 3 DG H4' . 30688 1 25 . 1 . 1 3 3 DG H5' H 1 3.982 . . . . . . . A 3 DG H5' . 30688 1 26 . 1 . 1 3 3 DG H5'' H 1 4.119 . . . . . . . A 3 DG H5'' . 30688 1 27 . 1 . 1 3 3 DG H8 H 1 8.113 . . . . . . . A 3 DG H8 . 30688 1 28 . 1 . 1 4 4 DG H1 H 1 11.314 . . . . . . . A 4 DG H1 . 30688 1 29 . 1 . 1 4 4 DG H1' H 1 6.135 . . . . . . . A 4 DG H1' . 30688 1 30 . 1 . 1 4 4 DG H2' H 1 2.617 . . . . . . . A 4 DG H2' . 30688 1 31 . 1 . 1 4 4 DG H2'' H 1 2.888 . . . . . . . A 4 DG H2'' . 30688 1 32 . 1 . 1 4 4 DG H3' H 1 5.021 . . . . . . . A 4 DG H3' . 30688 1 33 . 1 . 1 4 4 DG H4' H 1 4.551 . . . . . . . A 4 DG H4' . 30688 1 34 . 1 . 1 4 4 DG H5' H 1 4.293 . . . . . . . A 4 DG H5' . 30688 1 35 . 1 . 1 4 4 DG H5'' H 1 4.328 . . . . . . . A 4 DG H5'' . 30688 1 36 . 1 . 1 4 4 DG H8 H 1 7.683 . . . . . . . A 4 DG H8 . 30688 1 37 . 1 . 1 5 5 DG H1 H 1 11.150 . . . . . . . A 5 DG H1 . 30688 1 38 . 1 . 1 5 5 DG H1' H 1 6.401 . . . . . . . A 5 DG H1' . 30688 1 39 . 1 . 1 5 5 DG H2' H 1 2.700 . . . . . . . A 5 DG H2' . 30688 1 40 . 1 . 1 5 5 DG H2'' H 1 2.593 . . . . . . . A 5 DG H2'' . 30688 1 41 . 1 . 1 5 5 DG H3' H 1 5.133 . . . . . . . A 5 DG H3' . 30688 1 42 . 1 . 1 5 5 DG H4' H 1 4.642 . . . . . . . A 5 DG H4' . 30688 1 43 . 1 . 1 5 5 DG H5' H 1 4.299 . . . . . . . A 5 DG H5' . 30688 1 44 . 1 . 1 5 5 DG H5'' H 1 4.398 . . . . . . . A 5 DG H5'' . 30688 1 45 . 1 . 1 5 5 DG H8 H 1 7.669 . . . . . . . A 5 DG H8 . 30688 1 46 . 1 . 1 6 6 DA H1' H 1 6.668 . . . . . . . A 6 DA H1' . 30688 1 47 . 1 . 1 6 6 DA H2 H 1 8.291 . . . . . . . A 6 DA H2 . 30688 1 48 . 1 . 1 6 6 DA H2' H 1 2.925 . . . . . . . A 6 DA H2' . 30688 1 49 . 1 . 1 6 6 DA H2'' H 1 2.907 . . . . . . . A 6 DA H2'' . 30688 1 50 . 1 . 1 6 6 DA H3' H 1 5.223 . . . . . . . A 6 DA H3' . 30688 1 51 . 1 . 1 6 6 DA H4' H 1 4.691 . . . . . . . A 6 DA H4' . 30688 1 52 . 1 . 1 6 6 DA H5' H 1 4.301 . . . . . . . A 6 DA H5' . 30688 1 53 . 1 . 1 6 6 DA H5'' H 1 4.384 . . . . . . . A 6 DA H5'' . 30688 1 54 . 1 . 1 6 6 DA H8 H 1 8.520 . . . . . . . A 6 DA H8 . 30688 1 55 . 1 . 1 7 7 DG H1 H 1 11.267 . . . . . . . A 7 DG H1 . 30688 1 56 . 1 . 1 7 7 DG H1' H 1 6.058 . . . . . . . A 7 DG H1' . 30688 1 57 . 1 . 1 7 7 DG H2' H 1 2.373 . . . . . . . A 7 DG H2' . 30688 1 58 . 1 . 1 7 7 DG H2'' H 1 2.886 . . . . . . . A 7 DG H2'' . 30688 1 59 . 1 . 1 7 7 DG H3' H 1 5.162 . . . . . . . A 7 DG H3' . 30688 1 60 . 1 . 1 7 7 DG H4' H 1 4.497 . . . . . . . A 7 DG H4' . 30688 1 61 . 1 . 1 7 7 DG H5' H 1 4.235 . . . . . . . A 7 DG H5' . 30688 1 62 . 1 . 1 7 7 DG H5'' H 1 4.378 . . . . . . . A 7 DG H5'' . 30688 1 63 . 1 . 1 7 7 DG H8 H 1 7.969 . . . . . . . A 7 DG H8 . 30688 1 64 . 1 . 1 8 8 DG H1 H 1 11.505 . . . . . . . A 8 DG H1 . 30688 1 65 . 1 . 1 8 8 DG H1' H 1 6.135 . . . . . . . A 8 DG H1' . 30688 1 66 . 1 . 1 8 8 DG H2' H 1 2.686 . . . . . . . A 8 DG H2' . 30688 1 67 . 1 . 1 8 8 DG H2'' H 1 2.833 . . . . . . . A 8 DG H2'' . 30688 1 68 . 1 . 1 8 8 DG H3' H 1 5.091 . . . . . . . A 8 DG H3' . 30688 1 69 . 1 . 1 8 8 DG H4' H 1 4.578 . . . . . . . A 8 DG H4' . 30688 1 70 . 1 . 1 8 8 DG H5' H 1 4.261 . . . . . . . A 8 DG H5' . 30688 1 71 . 1 . 1 8 8 DG H5'' H 1 4.402 . . . . . . . A 8 DG H5'' . 30688 1 72 . 1 . 1 8 8 DG H8 H 1 7.970 . . . . . . . A 8 DG H8 . 30688 1 73 . 1 . 1 9 9 DG H1 H 1 11.384 . . . . . . . A 9 DG H1 . 30688 1 74 . 1 . 1 9 9 DG H1' H 1 6.430 . . . . . . . A 9 DG H1' . 30688 1 75 . 1 . 1 9 9 DG H2' H 1 2.625 . . . . . . . A 9 DG H2' . 30688 1 76 . 1 . 1 9 9 DG H2'' H 1 2.555 . . . . . . . A 9 DG H2'' . 30688 1 77 . 1 . 1 9 9 DG H3' H 1 5.027 . . . . . . . A 9 DG H3' . 30688 1 78 . 1 . 1 9 9 DG H4' H 1 4.626 . . . . . . . A 9 DG H4' . 30688 1 79 . 1 . 1 9 9 DG H5' H 1 4.291 . . . . . . . A 9 DG H5' . 30688 1 80 . 1 . 1 9 9 DG H5'' H 1 4.309 . . . . . . . A 9 DG H5'' . 30688 1 81 . 1 . 1 9 9 DG H8 H 1 7.778 . . . . . . . A 9 DG H8 . 30688 1 82 . 1 . 1 10 10 DC H1' H 1 6.471 . . . . . . . A 10 DC H1' . 30688 1 83 . 1 . 1 10 10 DC H2' H 1 2.434 . . . . . . . A 10 DC H2' . 30688 1 84 . 1 . 1 10 10 DC H2'' H 1 2.772 . . . . . . . A 10 DC H2'' . 30688 1 85 . 1 . 1 10 10 DC H3' H 1 4.995 . . . . . . . A 10 DC H3' . 30688 1 86 . 1 . 1 10 10 DC H4' H 1 4.571 . . . . . . . A 10 DC H4' . 30688 1 87 . 1 . 1 10 10 DC H5 H 1 6.167 . . . . . . . A 10 DC H5 . 30688 1 88 . 1 . 1 10 10 DC H5' H 1 4.300 . . . . . . . A 10 DC H5' . 30688 1 89 . 1 . 1 10 10 DC H5'' H 1 4.380 . . . . . . . A 10 DC H5'' . 30688 1 90 . 1 . 1 10 10 DC H6 H 1 8.005 . . . . . . . A 10 DC H6 . 30688 1 91 . 1 . 1 11 11 DG H1 H 1 11.244 . . . . . . . A 11 DG H1 . 30688 1 92 . 1 . 1 11 11 DG H1' H 1 6.271 . . . . . . . A 11 DG H1' . 30688 1 93 . 1 . 1 11 11 DG H2' H 1 2.946 . . . . . . . A 11 DG H2' . 30688 1 94 . 1 . 1 11 11 DG H2'' H 1 2.978 . . . . . . . A 11 DG H2'' . 30688 1 95 . 1 . 1 11 11 DG H3' H 1 4.899 . . . . . . . A 11 DG H3' . 30688 1 96 . 1 . 1 11 11 DG H4' H 1 4.585 . . . . . . . A 11 DG H4' . 30688 1 97 . 1 . 1 11 11 DG H5' H 1 4.356 . . . . . . . A 11 DG H5' . 30688 1 98 . 1 . 1 11 11 DG H5'' H 1 4.451 . . . . . . . A 11 DG H5'' . 30688 1 99 . 1 . 1 11 11 DG H8 H 1 7.646 . . . . . . . A 11 DG H8 . 30688 1 100 . 1 . 1 12 12 DG H1 H 1 11.178 . . . . . . . A 12 DG H1 . 30688 1 101 . 1 . 1 12 12 DG H1' H 1 6.480 . . . . . . . A 12 DG H1' . 30688 1 102 . 1 . 1 12 12 DG H2' H 1 2.685 . . . . . . . A 12 DG H2' . 30688 1 103 . 1 . 1 12 12 DG H2'' H 1 2.621 . . . . . . . A 12 DG H2'' . 30688 1 104 . 1 . 1 12 12 DG H3' H 1 5.095 . . . . . . . A 12 DG H3' . 30688 1 105 . 1 . 1 12 12 DG H4' H 1 4.680 . . . . . . . A 12 DG H4' . 30688 1 106 . 1 . 1 12 12 DG H5' H 1 4.268 . . . . . . . A 12 DG H5' . 30688 1 107 . 1 . 1 12 12 DG H5'' H 1 4.373 . . . . . . . A 12 DG H5'' . 30688 1 108 . 1 . 1 12 12 DG H8 H 1 7.924 . . . . . . . A 12 DG H8 . 30688 1 109 . 1 . 1 13 13 DC H1' H 1 6.494 . . . . . . . A 13 DC H1' . 30688 1 110 . 1 . 1 13 13 DC H2' H 1 2.401 . . . . . . . A 13 DC H2' . 30688 1 111 . 1 . 1 13 13 DC H2'' H 1 2.743 . . . . . . . A 13 DC H2'' . 30688 1 112 . 1 . 1 13 13 DC H3' H 1 5.098 . . . . . . . A 13 DC H3' . 30688 1 113 . 1 . 1 13 13 DC H4' H 1 4.626 . . . . . . . A 13 DC H4' . 30688 1 114 . 1 . 1 13 13 DC H5 H 1 6.175 . . . . . . . A 13 DC H5 . 30688 1 115 . 1 . 1 13 13 DC H5' H 1 4.293 . . . . . . . A 13 DC H5' . 30688 1 116 . 1 . 1 13 13 DC H5'' H 1 4.381 . . . . . . . A 13 DC H5'' . 30688 1 117 . 1 . 1 13 13 DC H6 H 1 8.000 . . . . . . . A 13 DC H6 . 30688 1 118 . 1 . 1 14 14 DG H1 H 1 11.241 . . . . . . . A 14 DG H1 . 30688 1 119 . 1 . 1 14 14 DG H1' H 1 6.035 . . . . . . . A 14 DG H1' . 30688 1 120 . 1 . 1 14 14 DG H2' H 1 2.314 . . . . . . . A 14 DG H2' . 30688 1 121 . 1 . 1 14 14 DG H2'' H 1 2.822 . . . . . . . A 14 DG H2'' . 30688 1 122 . 1 . 1 14 14 DG H3' H 1 5.159 . . . . . . . A 14 DG H3' . 30688 1 123 . 1 . 1 14 14 DG H4' H 1 4.500 . . . . . . . A 14 DG H4' . 30688 1 124 . 1 . 1 14 14 DG H5' H 1 4.293 . . . . . . . A 14 DG H5' . 30688 1 125 . 1 . 1 14 14 DG H5'' H 1 4.332 . . . . . . . A 14 DG H5'' . 30688 1 126 . 1 . 1 14 14 DG H8 H 1 7.975 . . . . . . . A 14 DG H8 . 30688 1 127 . 1 . 1 15 15 DG H1 H 1 11.438 . . . . . . . A 15 DG H1 . 30688 1 128 . 1 . 1 15 15 DG H1' H 1 5.933 . . . . . . . A 15 DG H1' . 30688 1 129 . 1 . 1 15 15 DG H2' H 1 2.660 . . . . . . . A 15 DG H2' . 30688 1 130 . 1 . 1 15 15 DG H2'' H 1 2.635 . . . . . . . A 15 DG H2'' . 30688 1 131 . 1 . 1 15 15 DG H3' H 1 5.069 . . . . . . . A 15 DG H3' . 30688 1 132 . 1 . 1 15 15 DG H4' H 1 4.517 . . . . . . . A 15 DG H4' . 30688 1 133 . 1 . 1 15 15 DG H5' H 1 4.191 . . . . . . . A 15 DG H5' . 30688 1 134 . 1 . 1 15 15 DG H5'' H 1 4.256 . . . . . . . A 15 DG H5'' . 30688 1 135 . 1 . 1 15 15 DG H8 H 1 7.957 . . . . . . . A 15 DG H8 . 30688 1 136 . 1 . 1 16 16 DG H1 H 1 10.975 . . . . . . . A 16 DG H1 . 30688 1 137 . 1 . 1 16 16 DG H1' H 1 6.057 . . . . . . . A 16 DG H1' . 30688 1 138 . 1 . 1 16 16 DG H2' H 1 2.314 . . . . . . . A 16 DG H2' . 30688 1 139 . 1 . 1 16 16 DG H2'' H 1 2.732 . . . . . . . A 16 DG H2'' . 30688 1 140 . 1 . 1 16 16 DG H3' H 1 4.956 . . . . . . . A 16 DG H3' . 30688 1 141 . 1 . 1 16 16 DG H4' H 1 4.512 . . . . . . . A 16 DG H4' . 30688 1 142 . 1 . 1 16 16 DG H5' H 1 4.183 . . . . . . . A 16 DG H5' . 30688 1 143 . 1 . 1 16 16 DG H5'' H 1 4.263 . . . . . . . A 16 DG H5'' . 30688 1 144 . 1 . 1 16 16 DG H8 H 1 7.402 . . . . . . . A 16 DG H8 . 30688 1 145 . 1 . 1 17 17 DA H1' H 1 6.010 . . . . . . . A 17 DA H1' . 30688 1 146 . 1 . 1 17 17 DA H2 H 1 7.703 . . . . . . . A 17 DA H2 . 30688 1 147 . 1 . 1 17 17 DA H2' H 1 2.477 . . . . . . . A 17 DA H2' . 30688 1 148 . 1 . 1 17 17 DA H2'' H 1 2.492 . . . . . . . A 17 DA H2'' . 30688 1 149 . 1 . 1 17 17 DA H3' H 1 4.853 . . . . . . . A 17 DA H3' . 30688 1 150 . 1 . 1 17 17 DA H4' H 1 4.340 . . . . . . . A 17 DA H4' . 30688 1 151 . 1 . 1 17 17 DA H5' H 1 4.179 . . . . . . . A 17 DA H5' . 30688 1 152 . 1 . 1 17 17 DA H5'' H 1 4.231 . . . . . . . A 17 DA H5'' . 30688 1 153 . 1 . 1 17 17 DA H8 H 1 8.136 . . . . . . . A 17 DA H8 . 30688 1 154 . 1 . 1 18 18 DC H1' H 1 5.648 . . . . . . . A 18 DC H1' . 30688 1 155 . 1 . 1 18 18 DC H2' H 1 1.510 . . . . . . . A 18 DC H2' . 30688 1 156 . 1 . 1 18 18 DC H2'' H 1 1.949 . . . . . . . A 18 DC H2'' . 30688 1 157 . 1 . 1 18 18 DC H3' H 1 4.420 . . . . . . . A 18 DC H3' . 30688 1 158 . 1 . 1 18 18 DC H4' H 1 3.623 . . . . . . . A 18 DC H4' . 30688 1 159 . 1 . 1 18 18 DC H5 H 1 5.474 . . . . . . . A 18 DC H5 . 30688 1 160 . 1 . 1 18 18 DC H5' H 1 3.755 . . . . . . . A 18 DC H5' . 30688 1 161 . 1 . 1 18 18 DC H5'' H 1 3.749 . . . . . . . A 18 DC H5'' . 30688 1 162 . 1 . 1 18 18 DC H6 H 1 7.257 . . . . . . . A 18 DC H6 . 30688 1 163 . 1 . 1 19 19 DA H1' H 1 6.052 . . . . . . . A 19 DA H1' . 30688 1 164 . 1 . 1 19 19 DA H2 H 1 7.762 . . . . . . . A 19 DA H2 . 30688 1 165 . 1 . 1 19 19 DA H2' H 1 2.583 . . . . . . . A 19 DA H2' . 30688 1 166 . 1 . 1 19 19 DA H2'' H 1 2.400 . . . . . . . A 19 DA H2'' . 30688 1 167 . 1 . 1 19 19 DA H3' H 1 4.482 . . . . . . . A 19 DA H3' . 30688 1 168 . 1 . 1 19 19 DA H4' H 1 3.976 . . . . . . . A 19 DA H4' . 30688 1 169 . 1 . 1 19 19 DA H5' H 1 3.735 . . . . . . . A 19 DA H5' . 30688 1 170 . 1 . 1 19 19 DA H5'' H 1 3.772 . . . . . . . A 19 DA H5'' . 30688 1 171 . 1 . 1 19 19 DA H8 H 1 8.018 . . . . . . . A 19 DA H8 . 30688 1 172 . 2 . 2 1 1 DGP HN1 H 1 11.896 . . . . . . . B 101 DGP HN1 . 30688 1 173 . 2 . 2 1 1 DGP H1' H 1 6.253 . . . . . . . B 101 DGP H1' . 30688 1 174 . 2 . 2 1 1 DGP H2' H 1 2.970 . . . . . . . B 101 DGP H2' . 30688 1 175 . 2 . 2 1 1 DGP H2'' H 1 2.876 . . . . . . . B 101 DGP H2'' . 30688 1 176 . 2 . 2 1 1 DGP H3' H 1 4.725 . . . . . . . B 101 DGP H3' . 30688 1 177 . 2 . 2 1 1 DGP H4' H 1 4.269 . . . . . . . B 101 DGP H4' . 30688 1 178 . 2 . 2 1 1 DGP H8 H 1 8.101 . . . . . . . B 101 DGP H8 . 30688 1 stop_ save_