data_34942 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34942 _Entry.Title ; Solution structure of a silver ion mediated DNA duplex with universal 7-deazapurine substitutions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-08-06 _Entry.Accession_date 2024-08-06 _Entry.Last_release_date 2024-09-03 _Entry.Original_release_date 2024-09-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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_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 U. Javornik U. . . . 34942 2 J. Plavec J. . . . 34942 3 M. Galindo M. A. . . 34942 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 7-deazaadenine . 34942 7-deazaguanine . 34942 DNA . 34942 metallo-DNA . 34942 oligonucleotide . 34942 'silver-mediated base pairing' . 34942 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34942 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 89 34942 '31P chemical shifts' 11 34942 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 . . 2024-09-12 . original BMRB . 34942 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9GDM 'BMRB Entry Tracking System' 34942 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34942 _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 ; UNVEILING THE SOLUTION STRUCTURE OF A DNA WITH CONTINUOUS SILVER-MODIFIED WATSON-CRICK BASE PAIRS ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 . _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 U. Javornik U. . . . 34942 1 2 A. Perez-Romero A. . . . 34942 1 3 C. Lopez-Chamorro C. . . . 34942 1 4 R. Smith R. M. . . 34942 1 5 J. Dobado J. A. . . 34942 1 6 O. Palacios O. . . . 34942 1 7 M. Bera M. K. . . 34942 1 8 M. Nyman M. . . . 34942 1 9 J. Plavec J. . . . 34942 1 10 M. Galindo M. A. . . 34942 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34942 _Assembly.ID 1 _Assembly.Name ODNI-Ag _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 unit_1 1 $entity_1 A A yes . . . . . . 34942 1 2 unit_2 1 $entity_1 B B yes . . . . . . 34942 1 3 unit_3 2 $entity_AG C A no . . . . . . 34942 1 4 unit_4 2 $entity_AG D A no . . . . . . 34942 1 5 unit_5 2 $entity_AG E A no . . . . . . 34942 1 6 unit_6 2 $entity_AG F A no . . . . . . 34942 1 7 unit_7 2 $entity_AG G A no . . . . . . 34942 1 8 unit_8 2 $entity_AG H A no . . . . . . 34942 1 9 unit_9 2 $entity_AG I A no . . . . . . 34942 1 10 unit_10 2 $entity_AG J B no . . . . . . 34942 1 11 unit_11 2 $entity_AG K B no . . . . . . 34942 1 12 unit_12 2 $entity_AG L B no . . . . . . 34942 1 13 unit_13 2 $entity_AG M B no . . . . . . 34942 1 14 unit_14 2 $entity_AG N B no . . . . . . 34942 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34942 _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,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXCTCXXTCC ; _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 12 _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 3657.464 _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 . 7GU . 34942 1 2 . 7GU . 34942 1 3 . 7DA . 34942 1 4 . DC . 34942 1 5 . DT . 34942 1 6 . DC . 34942 1 7 . 7GU . 34942 1 8 . 7DA . 34942 1 9 . 7GU . 34942 1 10 . DT . 34942 1 11 . DC . 34942 1 12 . DC . 34942 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 . 7GU 1 1 34942 1 . 7GU 2 2 34942 1 . 7DA 3 3 34942 1 . DC 4 4 34942 1 . DT 5 5 34942 1 . DC 6 6 34942 1 . 7GU 7 7 34942 1 . 7DA 8 8 34942 1 . 7GU 9 9 34942 1 . DT 10 10 34942 1 . DC 11 11 34942 1 . DC 12 12 34942 1 stop_ save_ save_entity_AG _Entity.Sf_category entity _Entity.Sf_framecode entity_AG _Entity.Entry_ID 34942 _Entity.ID 2 _Entity.BMRB_code AG _Entity.Name entity_AG _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 AG _Entity.Nonpolymer_comp_label $chem_comp_AG _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 107.868 _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 'SILVER ION' BMRB 34942 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'SILVER ION' BMRB 34942 2 AG 'Three letter code' 34942 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 AG $chem_comp_AG 34942 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 34942 _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' . . . . . synthetic construct . . . . . . . . . . . . . 34942 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 34942 _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' . . . . . . . . . . . . . . . . 34942 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_7DA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_7DA _Chem_comp.Entry_ID 34942 _Chem_comp.ID 7DA _Chem_comp.Provenance PDB _Chem_comp.Name 7-DEAZA-2'-DEOXYADENOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 7DA _Chem_comp.PDB_code 7DA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code 7DA _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 22 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H15N4O6P/c12-10-6-1-2-15(11(6)14-5-13-10)9-3-7(16)8(21-9)4-20-22(17,18)19/h1-2,5,7-9,16H,3-4H2,(H2,12,13,14)(H2,17,18,19)/t7-,8+,9+/m0/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DA _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 no _Chem_comp.Formula 'C11 H15 N4 O6 P' _Chem_comp.Formula_weight 330.234 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1U1K _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/C11H15N4O6P/c12-10-6-1-2-15(11(6)14-5-13-10)9-3-7(16)8(21-9)4-20-22(17,18)19/h1-2,5,7-9,16H,3-4H2,(H2,12,13,14)(H2,17,18,19)/t7-,8+,9+/m0/s1 ; InChI InChI 1.03 34942 7DA JNMXDKIIPORENX-DJLDLDEBSA-N InChIKey InChI 1.03 34942 7DA Nc1ncnc2n(ccc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 SMILES_CANONICAL CACTVS 3.341 34942 7DA Nc1ncnc2n(ccc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 SMILES CACTVS 3.341 34942 7DA O=P(O)(O)OCC3OC(n2ccc1c(ncnc12)N)CC3O SMILES ACDLabs 10.04 34942 7DA c1cn(c2c1c(ncn2)N)C3CC(C(O3)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 34942 7DA c1cn(c2c1c(ncn2)N)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34942 7DA 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 7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 'SYSTEMATIC NAME' ACDLabs 10.04 34942 7DA '[(2R,3S,5R)-5-(4-aminopyrrolo[3,2-e]pyrimidin-7-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34942 7DA 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 N N . . . . -7.816 . 1.830 . -71.952 . 1.592 -1.245 -4.964 1 . 34942 7DA OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . -7.223 . 1.614 . -73.277 . 2.575 -0.951 -6.059 2 . 34942 7DA OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . -8.115 . 3.215 . -71.513 . 0.339 -0.227 -4.868 3 . 34942 7DA O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . -6.852 . 1.121 . -70.896 . 2.211 -1.232 -3.468 4 . 34942 7DA N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . -4.810 . -2.309 . -70.572 . 1.818 1.923 -0.049 5 . 34942 7DA C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . -4.468 . -3.624 . -70.461 . 1.891 2.943 0.868 6 . 34942 7DA N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . -3.934 . -4.242 . -69.354 . 2.238 2.799 2.159 7 . 34942 7DA C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . -3.717 . -5.541 . -69.584 . 2.217 3.985 2.801 8 . 34942 7DA N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . -3.958 . -6.238 . -70.727 . 1.905 5.206 2.312 9 . 34942 7DA C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . -4.493 . -5.589 . -71.825 . 1.564 5.285 1.005 10 . 34942 7DA N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . -4.721 . -6.309 . -72.948 . 1.230 6.531 0.444 11 . 34942 7DA C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . -4.772 . -4.209 . -71.707 . 1.548 4.127 0.228 12 . 34942 7DA C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . -5.298 . -3.270 . -72.576 . 1.259 3.800 -1.121 13 . 34942 7DA C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . -5.303 . -2.152 . -71.859 . 1.432 2.439 -1.264 14 . 34942 7DA C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . -4.045 . 0.022 . -69.930 . 0.878 -0.312 0.578 15 . 34942 7DA C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . -7.218 . 0.953 . -69.525 . 1.348 -1.500 -2.377 16 . 34942 7DA C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . -6.041 . 0.384 . -68.765 . 2.156 -1.432 -1.088 17 . 34942 7DA O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . -5.937 . -1.047 . -68.946 . 2.678 -0.093 -0.958 18 . 34942 7DA C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . -4.653 . -1.322 . -69.508 . 2.101 0.516 0.211 19 . 34942 7DA C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . -4.636 . 0.960 . -68.893 . 1.309 -1.697 0.152 20 . 34942 7DA O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . -3.873 . 0.774 . -67.695 . 2.127 -2.250 1.180 21 . 34942 7DA OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . . . . . . . 0.886 -2.697 -5.051 22 . 34942 7DA HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . -8.498 . 3.354 . -70.655 . -0.163 -0.014 -5.684 23 . 34942 7DA H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -3.290 . -6.101 . -68.734 . 2.485 3.956 3.852 24 . 34942 7DA HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 N N . . . . -5.115 . -5.830 . -73.757 . 1.960 7.147 0.144 25 . 34942 7DA HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 N N . . . . -5.308 . -7.109 . -72.716 . 0.272 6.825 0.437 26 . 34942 7DA H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . -5.640 . -3.387 . -73.617 . 0.957 4.477 -1.908 27 . 34942 7DA H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . -5.673 . -1.203 . -72.283 . 1.314 1.796 -2.126 28 . 34942 7DA H2' H2' H2' 1H2* . H . . N 0 . . . 1 N N . . . . -2.932 . 0.037 . -70.007 . 0.008 0.008 -0.009 29 . 34942 7DA H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 N N . . . . -4.223 . 0.312 . -70.991 . 0.635 -0.225 1.641 30 . 34942 7DA H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . -7.600 . 1.896 . -69.069 . 0.551 -0.756 -2.359 31 . 34942 7DA H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . -8.138 . 0.335 . -69.404 . 0.917 -2.495 -2.497 32 . 34942 7DA H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . -6.349 . 0.720 . -67.747 . 3.008 -2.117 -1.157 33 . 34942 7DA H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . -3.935 . -1.783 . -68.790 . 2.853 0.503 1.007 34 . 34942 7DA H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -4.636 . 2.051 . -69.122 . 0.475 -2.383 -0.018 35 . 34942 7DA HO3' HO3' HO3' H3T . H . . N 0 . . . 0 N Y . . . . -4.242 . 1.361 . -67.046 . 2.928 -1.706 1.218 36 . 34942 7DA HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . -0.383 . 0.139 . 0.857 . 0.508 -2.990 -5.907 37 . 34942 7DA 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 N N 1 . 34942 7DA 2 . SING P OP2 N N 2 . 34942 7DA 3 . SING P O5' N N 3 . 34942 7DA 4 . SING P OP3 N N 4 . 34942 7DA 5 . SING OP2 HOP2 N N 5 . 34942 7DA 6 . SING O5' C5' N N 6 . 34942 7DA 7 . SING N9 C4 Y N 7 . 34942 7DA 8 . SING N9 C8 Y N 8 . 34942 7DA 9 . SING N9 C1' N N 9 . 34942 7DA 10 . SING C4 N3 Y N 10 . 34942 7DA 11 . DOUB C4 C5 Y N 11 . 34942 7DA 12 . DOUB N3 C2 Y N 12 . 34942 7DA 13 . SING C2 N1 Y N 13 . 34942 7DA 14 . SING C2 H2 N N 14 . 34942 7DA 15 . DOUB N1 C6 Y N 15 . 34942 7DA 16 . SING C6 N6 N N 16 . 34942 7DA 17 . SING C6 C5 Y N 17 . 34942 7DA 18 . SING N6 HN61 N N 18 . 34942 7DA 19 . SING N6 HN62 N N 19 . 34942 7DA 20 . SING C5 C7 Y N 20 . 34942 7DA 21 . DOUB C7 C8 Y N 21 . 34942 7DA 22 . SING C7 H7 N N 22 . 34942 7DA 23 . SING C8 H8 N N 23 . 34942 7DA 24 . SING C2' C1' N N 24 . 34942 7DA 25 . SING C2' C3' N N 25 . 34942 7DA 26 . SING C2' H2' N N 26 . 34942 7DA 27 . SING C2' H2'' N N 27 . 34942 7DA 28 . SING C5' C4' N N 28 . 34942 7DA 29 . SING C5' H5' N N 29 . 34942 7DA 30 . SING C5' H5'' N N 30 . 34942 7DA 31 . SING C4' O4' N N 31 . 34942 7DA 32 . SING C4' C3' N N 32 . 34942 7DA 33 . SING C4' H4' N N 33 . 34942 7DA 34 . SING O4' C1' N N 34 . 34942 7DA 35 . SING C1' H1' N N 35 . 34942 7DA 36 . SING C3' O3' N N 36 . 34942 7DA 37 . SING C3' H1 N N 37 . 34942 7DA 38 . SING O3' HO3' N N 38 . 34942 7DA 39 . SING OP3 HOP3 N N 39 . 34942 7DA stop_ save_ save_chem_comp_7GU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_7GU _Chem_comp.Entry_ID 34942 _Chem_comp.ID 7GU _Chem_comp.Provenance PDB _Chem_comp.Name 7-DEAZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 7GU _Chem_comp.PDB_code 7GU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code 7GU _Chem_comp.Number_atoms_all 38 _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/C11H15N4O7P/c12-11-13-9-5(10(17)14-11)1-2-15(9)8-3-6(16)7(22-8)4-21-23(18,19)20/h1-2,6-8,16H,3-4H2,(H2,18,19,20)(H3,12,13,14,17)/t6-,7+,8+/m0/s1 ; _Chem_comp.Mon_nstd_flag no _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 no _Chem_comp.Formula 'C11 H15 N4 O7 P' _Chem_comp.Formula_weight 346.233 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1U1M _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/C11H15N4O7P/c12-11-13-9-5(10(17)14-11)1-2-15(9)8-3-6(16)7(22-8)4-21-23(18,19)20/h1-2,6-8,16H,3-4H2,(H2,18,19,20)(H3,12,13,14,17)/t6-,7+,8+/m0/s1 ; InChI InChI 1.03 34942 7GU NC1=Nc2n(ccc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 SMILES_CANONICAL CACTVS 3.341 34942 7GU NC1=Nc2n(ccc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 SMILES CACTVS 3.341 34942 7GU O=C1c2c(N=C(N)N1)n(cc2)C3OC(C(O)C3)COP(=O)(O)O SMILES ACDLabs 10.04 34942 7GU XSAPYRXAHBJNQR-XLPZGREQSA-N InChIKey InChI 1.03 34942 7GU c1cn(c2c1C(=O)NC(=N2)N)C3CC(C(O3)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 34942 7GU c1cn(c2c1C(=O)NC(=N2)N)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34942 7GU 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-7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one 'SYSTEMATIC NAME' ACDLabs 10.04 34942 7GU '[(2R,3S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34942 7GU 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 N N . . . . 20.696 . 27.499 . -153.812 . 3.461 4.758 -3.952 1 . 34942 7GU OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 21.963 . 27.427 . -153.061 . 4.534 5.779 -3.708 2 . 34942 7GU OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 20.215 . 28.806 . -154.328 . 1.983 5.359 -4.217 3 . 34942 7GU O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 19.570 . 26.827 . -152.909 . 3.235 3.702 -2.745 4 . 34942 7GU N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 20.047 . 21.798 . -150.153 . -0.077 2.488 0.819 5 . 34942 7GU C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 20.868 . 21.242 . -151.080 . -0.684 2.411 2.043 6 . 34942 7GU N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 21.561 . 21.927 . -152.041 . -0.192 1.693 3.081 7 . 34942 7GU C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 22.282 . 21.127 . -152.822 . -0.933 1.757 4.163 8 . 34942 7GU N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 23.025 . 21.645 . -153.815 . -0.597 1.096 5.316 9 . 34942 7GU N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 22.309 . 19.742 . -152.667 . -2.126 2.508 4.223 10 . 34942 7GU C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 21.597 . 19.020 . -151.680 . -2.659 3.259 3.169 11 . 34942 7GU O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 21.692 . 17.788 . -151.638 . -3.696 3.909 3.225 12 . 34942 7GU C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 20.823 . 19.880 . -150.831 . -1.831 3.175 1.991 13 . 34942 7GU C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 19.988 . 19.604 . -149.751 . -1.925 3.733 0.698 14 . 34942 7GU C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 19.548 . 20.776 . -149.381 . -0.825 3.291 -0.008 15 . 34942 7GU C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . 20.743 . 24.297 . -149.636 . 0.970 0.461 -0.212 16 . 34942 7GU C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 19.506 . 25.407 . -152.756 . 2.240 2.706 -2.896 17 . 34942 7GU C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 19.230 . 25.031 . -151.315 . 2.219 1.846 -1.646 18 . 34942 7GU O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 18.886 . 23.657 . -151.074 . 1.879 2.654 -0.508 19 . 34942 7GU C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 19.747 . 23.217 . -150.039 . 1.171 1.827 0.433 20 . 34942 7GU C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 19.962 . 25.530 . -150.070 . 1.177 0.741 -1.684 21 . 34942 7GU O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 19.095 . 26.127 . -149.114 . 1.636 -0.408 -2.366 22 . 34942 7GU OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . . . . . . . 3.708 3.799 -5.230 23 . 34942 7GU HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 19.398 . 28.852 . -154.811 . 1.875 6.082 -4.871 24 . 34942 7GU HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 N N . . . . 23.577 . 21.031 . -154.413 . 0.318 1.223 5.682 25 . 34942 7GU HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 N N . . . . 23.644 . 22.351 . -153.418 . -1.281 0.514 5.741 26 . 34942 7GU HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 22.890 . 19.219 . -153.322 . -2.639 2.503 5.099 27 . 34942 7GU H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . 19.725 . 18.642 . -149.279 . -2.699 4.383 0.315 28 . 34942 7GU H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 18.851 . 20.887 . -148.533 . -0.514 3.481 -1.026 29 . 34942 7GU H2' H2' H2' 1H2* . H . . N 0 . . . 1 N N . . . . 21.081 . 24.279 . -148.573 . -0.002 0.004 0.001 30 . 34942 7GU H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 N N . . . . 21.771 . 24.195 . -150.054 . 1.736 -0.240 0.147 31 . 34942 7GU H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 18.762 . 24.950 . -153.450 . 1.270 3.186 -3.037 32 . 34942 7GU H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 20.425 . 24.909 . -153.142 . 2.475 2.094 -3.768 33 . 34942 7GU H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 18.404 . 25.777 . -151.375 . 3.224 1.436 -1.487 34 . 34942 7GU H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 19.279 . 23.135 . -149.029 . 1.753 1.756 1.357 35 . 34942 7GU H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 20.652 . 26.388 . -150.240 . 0.241 1.086 -2.140 36 . 34942 7GU HO3' HO3' HO3' H3T . H . . N 0 . . . 0 N Y . . . . 18.607 . 26.896 . -149.384 . 2.418 -0.720 -1.884 37 . 34942 7GU HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . -0.816 . 0.046 . -0.483 . 3.963 4.205 -6.086 38 . 34942 7GU 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 N N 1 . 34942 7GU 2 . SING P OP2 N N 2 . 34942 7GU 3 . SING P O5' N N 3 . 34942 7GU 4 . SING P OP3 N N 4 . 34942 7GU 5 . SING OP2 HOP2 N N 5 . 34942 7GU 6 . SING O5' C5' N N 6 . 34942 7GU 7 . SING N9 C4 Y N 7 . 34942 7GU 8 . SING N9 C8 Y N 8 . 34942 7GU 9 . SING N9 C1' N N 9 . 34942 7GU 10 . SING C4 N3 N N 10 . 34942 7GU 11 . DOUB C4 C5 Y N 11 . 34942 7GU 12 . DOUB N3 C2 N N 12 . 34942 7GU 13 . SING C2 N2 N N 13 . 34942 7GU 14 . SING C2 N1 N N 14 . 34942 7GU 15 . SING N2 HN21 N N 15 . 34942 7GU 16 . SING N2 HN22 N N 16 . 34942 7GU 17 . SING N1 C6 N N 17 . 34942 7GU 18 . SING N1 HN1 N N 18 . 34942 7GU 19 . DOUB C6 O6 N N 19 . 34942 7GU 20 . SING C6 C5 N N 20 . 34942 7GU 21 . SING C5 C7 Y N 21 . 34942 7GU 22 . DOUB C7 C8 Y N 22 . 34942 7GU 23 . SING C7 H7 N N 23 . 34942 7GU 24 . SING C8 H8 N N 24 . 34942 7GU 25 . SING C2' C1' N N 25 . 34942 7GU 26 . SING C2' C3' N N 26 . 34942 7GU 27 . SING C2' H2' N N 27 . 34942 7GU 28 . SING C2' H2'' N N 28 . 34942 7GU 29 . SING C5' C4' N N 29 . 34942 7GU 30 . SING C5' H5' N N 30 . 34942 7GU 31 . SING C5' H5'' N N 31 . 34942 7GU 32 . SING C4' O4' N N 32 . 34942 7GU 33 . SING C4' C3' N N 33 . 34942 7GU 34 . SING C4' H4' N N 34 . 34942 7GU 35 . SING O4' C1' N N 35 . 34942 7GU 36 . SING C1' H1' N N 36 . 34942 7GU 37 . SING C3' O3' N N 37 . 34942 7GU 38 . SING C3' H3' N N 38 . 34942 7GU 39 . SING O3' HO3' N N 39 . 34942 7GU 40 . SING OP3 HOP3 N N 40 . 34942 7GU stop_ save_ save_chem_comp_AG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AG _Chem_comp.Entry_ID 34942 _Chem_comp.ID AG _Chem_comp.Provenance PDB _Chem_comp.Name 'SILVER ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code AG _Chem_comp.PDB_code AG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ag/q+1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ag _Chem_comp.Formula_weight 107.868 _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 FOIXSVOLVBLSDH-UHFFFAOYSA-N InChIKey InChI 1.03 34942 AG InChI=1S/Ag/q+1 InChI InChI 1.03 34942 AG [Ag+] SMILES ACDLabs 10.04 34942 AG [Ag+] SMILES CACTVS 3.341 34942 AG [Ag+] SMILES 'OpenEye OEToolkits' 1.5.0 34942 AG [Ag+] SMILES_CANONICAL CACTVS 3.341 34942 AG [Ag+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34942 AG 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 'silver(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34942 AG silver(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 34942 AG 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 AG AG AG AG . AG . . N 1 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 34942 AG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34942 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM DNA, 100 mM NaClO4, 100 mM TRIS, 14.5 mM AgNO3, 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 . . 0.8 . . mM 0.1 . . . 34942 1 2 NaClO4 'natural abundance' . . . . . . 100 . . mM 5 . . . 34942 1 3 TRIS 'natural abundance' . . . . . . 100 . . mM 5 . . . 34942 1 4 AgNO3 'natural abundance' . . . . . . 14.5 . . mM 0.2 . . . 34942 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34942 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM DNA, 100 mM NaClO4, 100 mM TRIS, 14.5 mM AgNO3, 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 . . 0.8 . . mM 0.1 . . . 34942 2 2 NaClO4 'natural abundance' . . . . . . 100 . . mM 5 . . . 34942 2 3 TRIS 'natural abundance' . . . . . . 100 . . mM 5 . . . 34942 2 4 AgNO3 'natural abundance' . . . . . . 14.5 . . mM 0.2 . . . 34942 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 34942 _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' 100 . mM 34942 1 pH 8.6 0.4 pH 34942 1 pressure 1 0.05 bar 34942 1 temperature 298 0.1 K 34942 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34942 _Software.ID 1 _Software.Type . _Software.Name VnmrJ _Software.Version 4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Agilent . . 34942 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34942 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34942 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version 4.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 34942 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34942 2 processing . 34942 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34942 _Software.ID 3 _Software.Type . _Software.Name Amber _Software.Version 20 _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' . . 34942 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34942 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34942 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee W, Tonelli M, Markley JL (National Magnetic Resonance Facility at Madison)' . . 34942 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34942 4 'peak picking' . 34942 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 34942 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34942 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _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 34942 _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 NEO' . 600 . . . 34942 1 2 NMR_spectrometer_2 Varian VNMRS . 800 . . . 34942 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 34942 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34942 1 2 '2D NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34942 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34942 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34942 1 5 '2D 1H-31P HPCOSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34942 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 34942 _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 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 34942 1 P 31 'phosphoric acid (85%)' phosphorus . . . . ppm 0.000 external direct 1.0 . . . . . 34942 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 34942 _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 NOESY' . . . 34942 1 2 '2D NOESY' . . . 34942 1 3 '2D 1H-1H COSY' . . . 34942 1 4 '2D 1H-1H TOCSY' . . . 34942 1 5 '2D 1H-31P HPCOSY' . . . 34942 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 7GU H1' H 1 5.883 0.026 . 1 . . . . A 1 7GU H1' . 34942 1 2 . 1 . 1 1 1 7GU H2' H 1 1.993 0.026 . 1 . . . . A 1 7GU H2' . 34942 1 3 . 1 . 1 1 1 7GU H2'' H 1 2.444 0.028 . 1 . . . . A 1 7GU H2'' . 34942 1 4 . 1 . 1 1 1 7GU H3' H 1 4.685 0.027 . 1 . . . . A 1 7GU H3' . 34942 1 5 . 1 . 1 1 1 7GU H4' H 1 4.039 0.027 . 1 . . . . A 1 7GU H4' . 34942 1 6 . 1 . 1 1 1 7GU H7 H 1 6.208 0.027 . 1 . . . . A 1 7GU H7 . 34942 1 7 . 1 . 1 1 1 7GU H8 H 1 6.578 0.027 . 1 . . . . A 1 7GU H8 . 34942 1 8 . 1 . 1 2 2 7GU H1' H 1 5.033 0.027 . 1 . . . . A 2 7GU H1' . 34942 1 9 . 1 . 1 2 2 7GU H2' H 1 2.367 0.026 . 1 . . . . A 2 7GU H2' . 34942 1 10 . 1 . 1 2 2 7GU H3' H 1 4.837 0.026 . 1 . . . . A 2 7GU H3' . 34942 1 11 . 1 . 1 2 2 7GU H4' H 1 4.146 0.030 . 1 . . . . A 2 7GU H4' . 34942 1 12 . 1 . 1 2 2 7GU H7 H 1 6.115 0.025 . 1 . . . . A 2 7GU H7 . 34942 1 13 . 1 . 1 2 2 7GU H8 H 1 6.724 0.027 . 1 . . . . A 2 7GU H8 . 34942 1 14 . 1 . 1 2 2 7GU P P 31 -2.373 0.001 . 1 . . . . A 2 7GU P . 34942 1 15 . 1 . 1 3 3 7DA H1 H 1 4.962 0.027 . 1 . . . . A 3 7DA H1 . 34942 1 16 . 1 . 1 3 3 7DA H1' H 1 6.386 0.026 . 1 . . . . A 3 7DA H1' . 34942 1 17 . 1 . 1 3 3 7DA H2 H 1 7.861 0.027 . 1 . . . . A 3 7DA H2 . 34942 1 18 . 1 . 1 3 3 7DA H2' H 1 2.646 0.024 . 1 . . . . A 3 7DA H2' . 34942 1 19 . 1 . 1 3 3 7DA H2'' H 1 2.703 0.029 . 1 . . . . A 3 7DA H2'' . 34942 1 20 . 1 . 1 3 3 7DA H4' H 1 4.439 0.028 . 1 . . . . A 3 7DA H4' . 34942 1 21 . 1 . 1 3 3 7DA H7 H 1 6.113 0.028 . 1 . . . . A 3 7DA H7 . 34942 1 22 . 1 . 1 3 3 7DA H8 H 1 7.340 0.027 . 1 . . . . A 3 7DA H8 . 34942 1 23 . 1 . 1 3 3 7DA P P 31 -1.784 0.001 . 1 . . . . A 3 7DA P . 34942 1 24 . 1 . 1 4 4 DC H1' H 1 5.769 0.025 . 1 . . . . A 4 DC H1' . 34942 1 25 . 1 . 1 4 4 DC H2' H 1 1.605 0.024 . 1 . . . . A 4 DC H2' . 34942 1 26 . 1 . 1 4 4 DC H2'' H 1 2.515 0.027 . 1 . . . . A 4 DC H2'' . 34942 1 27 . 1 . 1 4 4 DC H3' H 1 4.643 0.027 . 1 . . . . A 4 DC H3' . 34942 1 28 . 1 . 1 4 4 DC H4' H 1 4.049 0.025 . 1 . . . . A 4 DC H4' . 34942 1 29 . 1 . 1 4 4 DC H5 H 1 5.125 0.026 . 1 . . . . A 4 DC H5 . 34942 1 30 . 1 . 1 4 4 DC H6 H 1 6.877 0.027 . 1 . . . . A 4 DC H6 . 34942 1 31 . 1 . 1 4 4 DC P P 31 -2.972 0.001 . 1 . . . . A 4 DC P . 34942 1 32 . 1 . 1 5 5 DT H1' H 1 5.986 0.028 . 1 . . . . A 5 DT H1' . 34942 1 33 . 1 . 1 5 5 DT H2' H 1 2.088 0.027 . 1 . . . . A 5 DT H2' . 34942 1 34 . 1 . 1 5 5 DT H2'' H 1 2.359 0.026 . 1 . . . . A 5 DT H2'' . 34942 1 35 . 1 . 1 5 5 DT H3' H 1 4.769 0.028 . 1 . . . . A 5 DT H3' . 34942 1 36 . 1 . 1 5 5 DT H4' H 1 4.100 0.028 . 1 . . . . A 5 DT H4' . 34942 1 37 . 1 . 1 5 5 DT H6 H 1 7.221 0.030 . 1 . . . . A 5 DT H6 . 34942 1 38 . 1 . 1 5 5 DT H71 H 1 1.646 0.028 . 1 . . . . A 5 DT H71 . 34942 1 39 . 1 . 1 5 5 DT H72 H 1 1.646 0.028 . 1 . . . . A 5 DT H72 . 34942 1 40 . 1 . 1 5 5 DT H73 H 1 1.646 0.028 . 1 . . . . A 5 DT H73 . 34942 1 41 . 1 . 1 5 5 DT P P 31 -1.292 0.000 . 1 . . . . A 5 DT P . 34942 1 42 . 1 . 1 6 6 DC H1' H 1 5.877 0.028 . 1 . . . . A 6 DC H1' . 34942 1 43 . 1 . 1 6 6 DC H2' H 1 0.571 0.028 . 1 . . . . A 6 DC H2' . 34942 1 44 . 1 . 1 6 6 DC H2'' H 1 1.663 0.027 . 1 . . . . A 6 DC H2'' . 34942 1 45 . 1 . 1 6 6 DC H3' H 1 4.581 0.024 . 1 . . . . A 6 DC H3' . 34942 1 46 . 1 . 1 6 6 DC H4' H 1 3.763 0.026 . 1 . . . . A 6 DC H4' . 34942 1 47 . 1 . 1 6 6 DC H5 H 1 5.826 0.026 . 1 . . . . A 6 DC H5 . 34942 1 48 . 1 . 1 6 6 DC H6 H 1 7.123 0.028 . 1 . . . . A 6 DC H6 . 34942 1 49 . 1 . 1 6 6 DC P P 31 -2.961 0.004 . 1 . . . . A 6 DC P . 34942 1 50 . 1 . 1 7 7 7GU H1' H 1 4.646 0.009 . 1 . . . . A 7 7GU H1' . 34942 1 51 . 1 . 1 7 7 7GU H2' H 1 2.257 0.025 . 1 . . . . A 7 7GU H2' . 34942 1 52 . 1 . 1 7 7 7GU H2'' H 1 2.409 0.026 . 1 . . . . A 7 7GU H2'' . 34942 1 53 . 1 . 1 7 7 7GU H3' H 1 4.660 0.058 . 1 . . . . A 7 7GU H3' . 34942 1 54 . 1 . 1 7 7 7GU H4' H 1 3.866 0.026 . 1 . . . . A 7 7GU H4' . 34942 1 55 . 1 . 1 7 7 7GU H7 H 1 6.180 0.027 . 1 . . . . A 7 7GU H7 . 34942 1 56 . 1 . 1 7 7 7GU H8 H 1 6.769 0.027 . 1 . . . . A 7 7GU H8 . 34942 1 57 . 1 . 1 7 7 7GU P P 31 -2.535 0.000 . 1 . . . . A 7 7GU P . 34942 1 58 . 1 . 1 8 8 7DA H1 H 1 4.897 0.027 . 1 . . . . A 8 7DA H1 . 34942 1 59 . 1 . 1 8 8 7DA H1' H 1 5.422 0.026 . 1 . . . . A 8 7DA H1' . 34942 1 60 . 1 . 1 8 8 7DA H2 H 1 7.735 0.028 . 1 . . . . A 8 7DA H2 . 34942 1 61 . 1 . 1 8 8 7DA H2' H 1 2.469 0.024 . 1 . . . . A 8 7DA H2' . 34942 1 62 . 1 . 1 8 8 7DA H2'' H 1 2.559 0.026 . 1 . . . . A 8 7DA H2'' . 34942 1 63 . 1 . 1 8 8 7DA H4' H 1 4.289 0.026 . 1 . . . . A 8 7DA H4' . 34942 1 64 . 1 . 1 8 8 7DA H7 H 1 6.146 0.027 . 1 . . . . A 8 7DA H7 . 34942 1 65 . 1 . 1 8 8 7DA H8 H 1 7.258 0.028 . 1 . . . . A 8 7DA H8 . 34942 1 66 . 1 . 1 8 8 7DA P P 31 -1.516 0.005 . 1 . . . . A 8 7DA P . 34942 1 67 . 1 . 1 9 9 7GU H1' H 1 6.281 0.028 . 1 . . . . A 9 7GU H1' . 34942 1 68 . 1 . 1 9 9 7GU H2' H 1 2.552 0.025 . 1 . . . . A 9 7GU H2' . 34942 1 69 . 1 . 1 9 9 7GU H2'' H 1 2.644 0.030 . 1 . . . . A 9 7GU H2'' . 34942 1 70 . 1 . 1 9 9 7GU H3' H 1 4.870 0.025 . 1 . . . . A 9 7GU H3' . 34942 1 71 . 1 . 1 9 9 7GU H4' H 1 4.403 0.026 . 1 . . . . A 9 7GU H4' . 34942 1 72 . 1 . 1 9 9 7GU H7 H 1 5.496 0.027 . 1 . . . . A 9 7GU H7 . 34942 1 73 . 1 . 1 9 9 7GU H8 H 1 6.778 0.027 . 1 . . . . A 9 7GU H8 . 34942 1 74 . 1 . 1 9 9 7GU P P 31 -1.287 0.004 . 1 . . . . A 9 7GU P . 34942 1 75 . 1 . 1 10 10 DT H1' H 1 5.828 0.026 . 1 . . . . A 10 DT H1' . 34942 1 76 . 1 . 1 10 10 DT H2' H 1 1.748 0.028 . 1 . . . . A 10 DT H2' . 34942 1 77 . 1 . 1 10 10 DT H2'' H 1 2.399 0.025 . 1 . . . . A 10 DT H2'' . 34942 1 78 . 1 . 1 10 10 DT H3' H 1 4.574 0.026 . 1 . . . . A 10 DT H3' . 34942 1 79 . 1 . 1 10 10 DT H4' H 1 4.091 0.028 . 1 . . . . A 10 DT H4' . 34942 1 80 . 1 . 1 10 10 DT H6 H 1 6.600 0.027 . 1 . . . . A 10 DT H6 . 34942 1 81 . 1 . 1 10 10 DT H71 H 1 1.378 0.028 . 1 . . . . A 10 DT H71 . 34942 1 82 . 1 . 1 10 10 DT H72 H 1 1.378 0.028 . 1 . . . . A 10 DT H72 . 34942 1 83 . 1 . 1 10 10 DT H73 H 1 1.378 0.028 . 1 . . . . A 10 DT H73 . 34942 1 84 . 1 . 1 10 10 DT P P 31 -1.389 0.000 . 1 . . . . A 10 DT P . 34942 1 85 . 1 . 1 11 11 DC H1' H 1 5.931 0.028 . 1 . . . . A 11 DC H1' . 34942 1 86 . 1 . 1 11 11 DC H2' H 1 2.080 0.029 . 1 . . . . A 11 DC H2' . 34942 1 87 . 1 . 1 11 11 DC H2'' H 1 2.473 0.026 . 1 . . . . A 11 DC H2'' . 34942 1 88 . 1 . 1 11 11 DC H3' H 1 4.721 0.148 . 1 . . . . A 11 DC H3' . 34942 1 89 . 1 . 1 11 11 DC H4' H 1 4.158 0.026 . 1 . . . . A 11 DC H4' . 34942 1 90 . 1 . 1 11 11 DC H5 H 1 5.804 0.026 . 1 . . . . A 11 DC H5 . 34942 1 91 . 1 . 1 11 11 DC H6 H 1 7.591 0.027 . 1 . . . . A 11 DC H6 . 34942 1 92 . 1 . 1 11 11 DC P P 31 -2.728 0.005 . 1 . . . . A 11 DC P . 34942 1 93 . 1 . 1 12 12 DC H1' H 1 6.299 0.027 . 1 . . . . A 12 DC H1' . 34942 1 94 . 1 . 1 12 12 DC H2' H 1 2.226 0.025 . 1 . . . . A 12 DC H2' . 34942 1 95 . 1 . 1 12 12 DC H2'' H 1 2.353 0.027 . 1 . . . . A 12 DC H2'' . 34942 1 96 . 1 . 1 12 12 DC H3' H 1 4.445 0.028 . 1 . . . . A 12 DC H3' . 34942 1 97 . 1 . 1 12 12 DC H4' H 1 4.045 0.027 . 1 . . . . A 12 DC H4' . 34942 1 98 . 1 . 1 12 12 DC H5 H 1 5.933 0.028 . 1 . . . . A 12 DC H5 . 34942 1 99 . 1 . 1 12 12 DC H6 H 1 7.672 0.027 . 1 . . . . A 12 DC H6 . 34942 1 100 . 1 . 1 12 12 DC P P 31 -2.655 0.001 . 1 . . . . A 12 DC P . 34942 1 stop_ save_