data_34798 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34798 _Entry.Title ; Structure of an i-motif domain with the cytosine analog 1,3-diaza-2-oxophenoxacione (tC) at neutral pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-03-15 _Entry.Accession_date 2023-03-15 _Entry.Last_release_date 2023-06-16 _Entry.Original_release_date 2023-06-16 _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 B. Mir B. . . . 34798 2 I. Serrano-Chacon I. . . . 34798 3 M. Terrazas M. . . . 34798 4 A. Gandioso A. . . . 34798 5 M. Garavis M. . . . 34798 6 M. Orozco M. . . . 34798 7 N. Escaja N. . . . 34798 8 C. Gonzalez C. . . . 34798 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34798 I-motif . 34798 fluorescent . 34798 'non-canonical DNA' . 34798 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34798 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 177 34798 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 . . 2024-02-02 . original BMRB . 34798 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8OFC 'BMRB Entry Tracking System' 34798 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34798 _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 ; Site-specific incorporation of a fluorescent nucleobase analog enhances i-motif stability and allows monitoring its formation in cells ; _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 B. Mir B. . . . 34798 1 2 I. Serrano-Chacon I. . . . 34798 1 3 M. Terrazas M. . . . 34798 1 4 A. Gandioso A. . . . 34798 1 5 M. Garavis M. . . . 34798 1 6 M. Orozco M. . . . 34798 1 7 N. Escaja N. . . . 34798 1 8 C. Gonzalez C. . . . 34798 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34798 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*CP*(YCO)P*GP*TP*TP*CP*(DNR)P*GP*TP*TP*TP*TP*TP*CP*CP*GP*TP*TP*CP*(DNR)P*GP*T)-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 unit_1 1 $entity_1 A A yes . . . . . . 34798 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34798 _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 ; CXGTTCXGTTTTTCCGTTCX GT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6719.344 _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 . DC . 34798 1 2 . YCO . 34798 1 3 . DG . 34798 1 4 . DT . 34798 1 5 . DT . 34798 1 6 . DC . 34798 1 7 . DNR . 34798 1 8 . DG . 34798 1 9 . DT . 34798 1 10 . DT . 34798 1 11 . DT . 34798 1 12 . DT . 34798 1 13 . DT . 34798 1 14 . DC . 34798 1 15 . DC . 34798 1 16 . DG . 34798 1 17 . DT . 34798 1 18 . DT . 34798 1 19 . DC . 34798 1 20 . DNR . 34798 1 21 . DG . 34798 1 22 . DT . 34798 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 . DC 1 1 34798 1 . YCO 2 2 34798 1 . DG 3 3 34798 1 . DT 4 4 34798 1 . DT 5 5 34798 1 . DC 6 6 34798 1 . DNR 7 7 34798 1 . DG 8 8 34798 1 . DT 9 9 34798 1 . DT 10 10 34798 1 . DT 11 11 34798 1 . DT 12 12 34798 1 . DT 13 13 34798 1 . DC 14 14 34798 1 . DC 15 15 34798 1 . DG 16 16 34798 1 . DT 17 17 34798 1 . DT 18 18 34798 1 . DC 19 19 34798 1 . DNR 20 20 34798 1 . DG 21 21 34798 1 . DT 22 22 34798 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34798 _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 . . . . . . . . . . . . . 34798 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 34798 _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' . . . . . . . . . . . . . . . . 34798 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DNR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DNR _Chem_comp.Entry_ID 34798 _Chem_comp.ID DNR _Chem_comp.Provenance PDB _Chem_comp.Name "2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE" _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code DNR _Chem_comp.PDB_code DNR _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 C _Chem_comp.Three_letter_code DNR _Chem_comp.Number_atoms_all 35 _Chem_comp.Number_atoms_nh 20 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p+1/t5-,6+,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 DC _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 'C9 H15 N3 O7 P' _Chem_comp.Formula_weight 308.205 _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 1LAQ _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 C1C(C(OC1N2C=CC(=[NH+]C2=O)N)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 34798 DNR C1[C@@H]([C@H](O[C@H]1N2C=CC(=[NH+]C2=O)N)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34798 DNR ; InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p+1/t5-,6+,8+/m0/s1 ; InChI InChI 1.03 34798 DNR NC1=[NH+]C(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 SMILES_CANONICAL CACTVS 3.341 34798 DNR NC1=[NH+]C(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 SMILES CACTVS 3.341 34798 DNR NCMVOABPESMRCP-SHYZEUOFSA-O InChIKey InChI 1.03 34798 DNR O=C1[NH+]=C(N)C=CN1C2OC(C(O)C2)COP(=O)(O)O SMILES ACDLabs 10.04 34798 DNR 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'-cytidylic acid" 'SYSTEMATIC NAME' ACDLabs 10.04 34798 DNR '[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-3-ium-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34798 DNR 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 . . . . -0.684 . -7.446 . 15.813 . -3.968 -1.665 3.118 1 . 34798 DNR OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 0.421 . -7.036 . 14.917 . -4.406 -2.599 4.208 2 . 34798 DNR OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . -1.407 . -8.711 . 15.556 . -3.912 -2.311 1.636 3 . 34798 DNR O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . -1.767 . -6.248 . 15.855 . -2.493 -1.028 3.315 4 . 34798 DNR C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . -2.936 . -6.352 . 16.678 . -2.005 -0.136 2.327 5 . 34798 DNR C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . -3.852 . -5.142 . 16.542 . -0.611 0.328 2.728 6 . 34798 DNR O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . -3.125 . -3.913 . 16.795 . 0.247 -0.829 2.764 7 . 34798 DNR C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . -3.181 . -3.066 . 15.625 . 1.157 -0.778 1.657 8 . 34798 DNR N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . -1.853 . -2.469 . 15.339 . 1.164 -2.047 0.989 9 . 34798 DNR C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -0.754 . -3.262 . 15.217 . -0.015 -2.783 0.959 10 . 34798 DNR C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . -1.760 . -1.079 . 15.249 . 2.335 -2.532 0.381 11 . 34798 DNR O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -2.767 . -0.382 . 15.363 . 3.425 -1.977 0.342 12 . 34798 DNR N3 N3 N3 N3 . N . . N 1 . . . 1 N N . . . . -0.527 . -0.524 . 15.041 . 2.203 -3.824 -0.257 13 . 34798 DNR C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 0.561 . -1.305 . 14.927 . 1.089 -4.548 -0.301 14 . 34798 DNR N4 N4 N4 N4 . N . . N 0 . . . 1 N N . . . . 1.753 . -0.747 . 14.733 . 0.968 -5.729 -0.886 15 . 34798 DNR C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 0.463 . -2.728 . 15.014 . -0.107 -3.974 0.362 16 . 34798 DNR C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . -3.671 . -3.939 . 14.490 . 0.710 0.360 0.754 17 . 34798 DNR C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . -4.447 . -5.040 . 15.147 . 0.008 1.286 1.720 18 . 34798 DNR O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . -5.846 . -4.728 . 15.206 . 0.965 2.121 2.368 19 . 34798 DNR OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . . . . . . . -4.901 -0.360 2.920 20 . 34798 DNR HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . -2.116 . -8.974 . 16.130 . -4.684 -2.823 1.313 21 . 34798 DNR H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . -2.630 . -6.429 . 17.716 . -1.971 -0.654 1.366 22 . 34798 DNR H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . -3.489 . -7.251 . 16.403 . -2.683 0.718 2.254 23 . 34798 DNR H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . -4.660 . -5.225 . 17.266 . -0.644 0.753 3.736 24 . 34798 DNR H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . -3.901 . -2.280 . 15.793 . 2.163 -0.604 2.054 25 . 34798 DNR H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -0.864 . -4.341 . 15.274 . -0.871 -2.335 1.453 26 . 34798 DNR HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . -0.421 . 0.491 . 15.056 . 3.017 -4.226 -0.715 27 . 34798 DNR H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . 1.833 . 0.257 . 14.671 . 0.511 -5.815 -1.789 28 . 34798 DNR H42 H42 H42 H42 . H . . N 0 . . . 1 N N . . . . 2.576 . -1.326 . 14.649 . 1.332 -6.567 -0.439 29 . 34798 DNR H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 1.346 . -3.360 . 14.919 . -1.040 -4.526 0.354 30 . 34798 DNR H2' H2' H2' 1H2* . H . . N 0 . . . 1 N N . . . . -2.839 . -4.348 . 13.921 . -0.003 -0.001 0.003 31 . 34798 DNR H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 N N . . . . -4.322 . -3.365 . 13.847 . 1.556 0.818 0.232 32 . 34798 DNR H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . -4.291 . -5.978 . 14.608 . -0.722 1.941 1.236 33 . 34798 DNR HO3' HO3' HO3' H3T . H . . N 0 . . . 0 N Y . . . . -6.217 . -4.664 . 14.334 . 0.743 3.042 2.146 34 . 34798 DNR HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . -0.709 . -0.263 . 0.574 . -5.874 -0.475 2.871 35 . 34798 DNR 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 . 34798 DNR 2 . SING P OP2 N N 2 . 34798 DNR 3 . SING P O5' N N 3 . 34798 DNR 4 . SING P OP3 N N 4 . 34798 DNR 5 . SING OP2 HOP2 N N 5 . 34798 DNR 6 . SING O5' C5' N N 6 . 34798 DNR 7 . SING C5' C4' N N 7 . 34798 DNR 8 . SING C5' H5' N N 8 . 34798 DNR 9 . SING C5' H5'' N N 9 . 34798 DNR 10 . SING C4' O4' N N 10 . 34798 DNR 11 . SING C4' C3' N N 11 . 34798 DNR 12 . SING C4' H4' N N 12 . 34798 DNR 13 . SING O4' C1' N N 13 . 34798 DNR 14 . SING C1' N1 N N 14 . 34798 DNR 15 . SING C1' C2' N N 15 . 34798 DNR 16 . SING C1' H1' N N 16 . 34798 DNR 17 . SING N1 C6 N N 17 . 34798 DNR 18 . SING N1 C2 N N 18 . 34798 DNR 19 . DOUB C6 C5 N N 19 . 34798 DNR 20 . SING C6 H6 N N 20 . 34798 DNR 21 . DOUB C2 O2 N N 21 . 34798 DNR 22 . SING C2 N3 N N 22 . 34798 DNR 23 . DOUB N3 C4 N N 23 . 34798 DNR 24 . SING N3 HN3 N N 24 . 34798 DNR 25 . SING C4 N4 N N 25 . 34798 DNR 26 . SING C4 C5 N N 26 . 34798 DNR 27 . SING N4 H41 N N 27 . 34798 DNR 28 . SING N4 H42 N N 28 . 34798 DNR 29 . SING C5 H5 N N 29 . 34798 DNR 30 . SING C2' C3' N N 30 . 34798 DNR 31 . SING C2' H2' N N 31 . 34798 DNR 32 . SING C2' H2'' N N 32 . 34798 DNR 33 . SING C3' O3' N N 33 . 34798 DNR 34 . SING C3' H3' N N 34 . 34798 DNR 35 . SING O3' HO3' N N 35 . 34798 DNR 36 . SING OP3 HOP3 N N 36 . 34798 DNR stop_ save_ save_chem_comp_YCO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_YCO _Chem_comp.Entry_ID 34798 _Chem_comp.ID YCO _Chem_comp.Provenance PDB _Chem_comp.Name 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-pyrimido[5,4-b][1,4]benzoxazin-2(3H)-one _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code YCO _Chem_comp.PDB_code YCO _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 YCO _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 27 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C15H16N3O8P/c19-9-5-13(26-12(9)7-24-27(21,22)23)18-6-11-14(17-15(18)20)16-8-3-1-2-4-10(8)25-11/h1-4,6,9,12-13,19H,5,7H2,(H,16,17,20)(H2,21,22,23)/t9-,12+,13+/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 DC _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 'C15 H16 N3 O8 P' _Chem_comp.Formula_weight 397.277 _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 3QNN _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 CEYLCTLUVICBGV-ZWKOPEQDSA-N InChIKey InChI 1.03 34798 YCO ; InChI=1S/C15H16N3O8P/c19-9-5-13(26-12(9)7-24-27(21,22)23)18-6-11-14(17-15(18)20)16-8-3-1-2-4-10(8)25-11/h1-4,6,9,12-13,19H,5,7H2,(H,16,17,20)(H2,21,22,23)/t9-,12+,13+/m0/s1 ; InChI InChI 1.03 34798 YCO O=P(O)(O)OCC4OC(N2C(=O)NC1=Nc3ccccc3OC1=C2)CC4O SMILES ACDLabs 12.01 34798 YCO O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3Oc4ccccc4N=C3NC2=O SMILES_CANONICAL CACTVS 3.370 34798 YCO O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C3Oc4ccccc4N=C3NC2=O SMILES CACTVS 3.370 34798 YCO c1ccc2c(c1)N=C3C(=CN(C(=O)N3)C4CC(C(O4)COP(=O)(O)O)O)O2 SMILES 'OpenEye OEToolkits' 1.7.0 34798 YCO c1ccc2c(c1)N=C3C(=CN(C(=O)N3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)O2 SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34798 YCO 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 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-pyrimido[5,4-b][1,4]benzoxazin-2(3H)-one 'SYSTEMATIC NAME' ACDLabs 12.01 34798 YCO '[(2R,3S,5R)-3-hydroxy-5-(2-oxo-1H-pyrimido[5,4-b][1,4]benzoxazin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 34798 YCO 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 . . . . -7.545 . 0.889 . 31.626 . 5.509 1.560 0.130 1 . 34798 YCO N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . -4.365 . 2.951 . 26.512 . -0.733 -0.877 0.295 2 . 34798 YCO C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . -3.557 . 3.250 . 25.393 . -0.742 -0.473 -0.985 3 . 34798 YCO O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -3.574 . 2.405 . 24.342 . 0.276 -0.571 -1.644 4 . 34798 YCO N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . -2.895 . 4.426 . 25.272 . -1.848 0.038 -1.561 5 . 34798 YCO C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . -2.876 . 5.320 . 26.278 . -3.009 0.154 -0.820 6 . 34798 YCO C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . -3.613 . 5.018 . 27.534 . -2.998 -0.288 0.579 7 . 34798 YCO C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -4.291 . 3.809 . 27.639 . -1.861 -0.794 1.091 8 . 34798 YCO N7 N7 N7 N7 . N . . N 0 . . . 1 N N . . . . -2.190 . 6.475 . 26.173 . -4.109 0.645 -1.341 9 . 34798 YCO C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . -2.185 . 7.375 . 27.193 . -5.244 0.748 -0.585 10 . 34798 YCO C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . -1.475 . 8.571 . 27.046 . -6.407 1.273 -1.152 11 . 34798 YCO C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . -4.878 . 1.554 . 26.657 . 0.502 -1.424 0.862 12 . 34798 YCO C10 C10 C10 C10 . C . . N 0 . . . 1 Y N . . . . -1.448 . 9.504 . 28.086 . -7.556 1.378 -0.394 13 . 34798 YCO C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . -2.141 . 9.249 . 29.274 . -7.561 0.966 0.926 14 . 34798 YCO C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . -2.853 . 8.056 . 29.424 . -6.414 0.444 1.499 15 . 34798 YCO C13 C13 C13 C13 . C . . N 0 . . . 1 Y N . . . . -2.878 . 7.114 . 28.388 . -5.254 0.332 0.752 16 . 34798 YCO O14 O14 O14 O14 . O . . N 0 . . . 1 N N . . . . -3.583 . 5.938 . 28.553 . -4.130 -0.182 1.323 17 . 34798 YCO C2' C2' C2' C2' . C . . N 0 . . . 1 N N . . . . -3.789 . 0.514 . 26.827 . 0.870 -2.738 0.146 18 . 34798 YCO C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . -3.823 . 0.265 . 28.314 . 2.280 -2.473 -0.434 19 . 34798 YCO O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . -3.412 . -1.059 . 28.643 . 3.121 -3.618 -0.275 20 . 34798 YCO C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . -5.268 . 0.482 . 28.692 . 2.776 -1.296 0.445 21 . 34798 YCO O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . -5.753 . 1.487 . 27.800 . 1.587 -0.505 0.651 22 . 34798 YCO C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . -5.309 . 0.971 . 30.125 . 3.843 -0.485 -0.294 23 . 34798 YCO O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . -6.581 . 1.527 . 30.368 . 4.365 0.520 0.578 24 . 34798 YCO OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 N N . . . . -9.311 . 1.241 . 31.615 . 5.076 2.274 -1.092 25 . 34798 YCO OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 N N . . . . -6.887 . -0.486 . 32.655 . 5.760 2.624 1.313 26 . 34798 YCO OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 N Y . . . . -7.160 . 2.060 . 32.825 . 6.874 0.761 -0.170 27 . 34798 YCO HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . -2.412 . 4.633 . 24.421 . -1.829 0.323 -2.488 28 . 34798 YCO H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -4.757 . 3.525 . 28.571 . -1.828 -1.130 2.117 29 . 34798 YCO H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . -0.946 . 8.774 . 26.126 . -6.407 1.596 -2.182 30 . 34798 YCO H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . -5.405 . 1.320 . 25.720 . 0.371 -1.607 1.928 31 . 34798 YCO H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . -0.892 . 10.423 . 27.972 . -8.455 1.785 -0.834 32 . 34798 YCO H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . -2.126 . 9.974 . 30.075 . -8.464 1.051 1.513 33 . 34798 YCO H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . -3.386 . 7.860 . 30.342 . -6.424 0.124 2.531 34 . 34798 YCO H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . -3.997 . -0.400 . 26.251 . 0.899 -3.565 0.856 35 . 34798 YCO H2'A H2'A H2'A H2'A . H . . N 0 . . . 0 N N . . . . -2.809 . 0.884 . 26.493 . 0.161 -2.947 -0.655 36 . 34798 YCO H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . -3.132 . 0.929 . 28.854 . 2.221 -2.179 -1.482 37 . 34798 YCO HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N Y . . . . -3.447 . -1.177 . 29.585 . 2.802 -4.407 -0.734 38 . 34798 YCO H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . -5.879 . -0.430 . 28.618 . 3.165 -1.664 1.395 39 . 34798 YCO H5' H5' H5' H5' . H . . N 0 . . . 1 N N . . . . -5.132 . 0.130 . 30.812 . 4.649 -1.146 -0.610 40 . 34798 YCO H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 N N . . . . -4.532 . 1.734 . 30.282 . 3.397 -0.011 -1.168 41 . 34798 YCO HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 N N . . . . -6.987 . -1.307 . 32.188 . 6.438 3.283 1.112 42 . 34798 YCO HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 N Y . . . . -7.953 . 2.507 . 33.097 . 7.217 0.269 0.589 43 . 34798 YCO 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 P OP2 N N 1 . 34798 YCO 2 . SING P OP3 N N 2 . 34798 YCO 3 . SING N1 C1' N N 3 . 34798 YCO 4 . SING N1 C6 N N 4 . 34798 YCO 5 . SING C2 N1 N N 5 . 34798 YCO 6 . DOUB O2 C2 N N 6 . 34798 YCO 7 . SING N3 C2 N N 7 . 34798 YCO 8 . SING N3 C4 N N 8 . 34798 YCO 9 . SING N3 HN3 N N 9 . 34798 YCO 10 . SING C4 C5 N N 10 . 34798 YCO 11 . DOUB C5 C6 N N 11 . 34798 YCO 12 . SING C5 O14 N N 12 . 34798 YCO 13 . SING C6 H6 N N 13 . 34798 YCO 14 . DOUB N7 C4 N N 14 . 34798 YCO 15 . SING N7 C8 N N 15 . 34798 YCO 16 . SING C8 C13 Y N 16 . 34798 YCO 17 . DOUB C9 C8 Y N 17 . 34798 YCO 18 . SING C9 C10 Y N 18 . 34798 YCO 19 . SING C9 H9 N N 19 . 34798 YCO 20 . SING C1' C2' N N 20 . 34798 YCO 21 . SING C1' O4' N N 21 . 34798 YCO 22 . SING C1' H1' N N 22 . 34798 YCO 23 . DOUB C10 C11 Y N 23 . 34798 YCO 24 . SING C10 H10 N N 24 . 34798 YCO 25 . SING C11 C12 Y N 25 . 34798 YCO 26 . SING C11 H11 N N 26 . 34798 YCO 27 . SING C12 H12 N N 27 . 34798 YCO 28 . DOUB C13 C12 Y N 28 . 34798 YCO 29 . SING C13 O14 N N 29 . 34798 YCO 30 . SING C2' C3' N N 30 . 34798 YCO 31 . SING C2' H2' N N 31 . 34798 YCO 32 . SING C2' H2'A N N 32 . 34798 YCO 33 . SING C3' O3' N N 33 . 34798 YCO 34 . SING C3' C4' N N 34 . 34798 YCO 35 . SING C3' H3' N N 35 . 34798 YCO 36 . SING O3' HO3' N N 36 . 34798 YCO 37 . SING C4' C5' N N 37 . 34798 YCO 38 . SING C4' H4' N N 38 . 34798 YCO 39 . SING O4' C4' N N 39 . 34798 YCO 40 . SING C5' O5' N N 40 . 34798 YCO 41 . SING C5' H5' N N 41 . 34798 YCO 42 . SING C5' H5'A N N 42 . 34798 YCO 43 . SING O5' P N N 43 . 34798 YCO 44 . DOUB OP1 P N N 44 . 34798 YCO 45 . SING OP2 HOP2 N N 45 . 34798 YCO 46 . SING OP3 HOP3 N N 46 . 34798 YCO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34798 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 500 uM DNA (5'-D(*CP*(YCO)P*GP*TP*TP*CP*(DNR)P*GP*TP*TP*TP*TP*TP*CP*CP*GP*TP*TP*CP*(DNR)P*GP*T)-3'), 10 mM sodium phosphate, 0.5 v/v DSS, 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 (5'-D(*CP*(YCO)P*GP*TP*TP*CP*(DNR)P*GP*TP*TP*TP*TP*TP*CP*CP*GP*TP*TP*CP*(DNR)P*GP*T)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 500 . . uM . . . . 34798 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34798 1 3 DSS 'natural abundance' . . . . . . 0.5 . . v/v . . . . 34798 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34798 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 500 uM DNA (5'-D(*CP*(YCO)P*GP*TP*TP*CP*(DNR)P*GP*TP*TP*TP*TP*TP*CP*CP*GP*TP*TP*CP*(DNR)P*GP*T)-3'), 10 mM sodium phosphate, 0.5 v/v DSS, 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 (5'-D(*CP*(YCO)P*GP*TP*TP*CP*(DNR)P*GP*TP*TP*TP*TP*TP*CP*CP*GP*TP*TP*CP*(DNR)P*GP*T)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 500 . . uM . . . . 34798 2 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34798 2 3 DSS 'natural abundance' . . . . . . 0.5 . . v/v . . . . 34798 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 34798 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 34798 1 pH 7 . pH 34798 1 pressure 1 . atm 34798 1 temperature 278 . K 34798 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 34798 _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' 10 . mM 34798 2 pH 7 . pH 34798 2 pressure 1 . atm 34798 2 temperature 298 . K 34798 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34798 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34798 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34798 1 processing . 34798 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34798 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34798 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34798 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34798 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34798 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34798 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34798 _Software.ID 4 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34798 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34798 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34798 _Software.ID 5 _Software.Type . _Software.Name MOLMOL _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 34798 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34798 5 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 34798 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34798 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 34798 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 34798 _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 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34798 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34798 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34798 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34798 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34798 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34798 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 34798 _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 internal direct 1.0 . . . . . 34798 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 34798 _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' . . . 34798 1 2 '2D 1H-1H TOCSY' . . . 34798 1 3 '2D 1H-1H TOCSY' . . . 34798 1 4 '2D 1H-1H NOESY' . . . 34798 1 5 '2D 1H-1H NOESY' . . . 34798 1 6 '2D 1H-1H NOESY' . . . 34798 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 DC H1' H 1 6.259 0.002 . . . . . . . DC 1 H1' . 34798 1 2 . 1 . 1 1 1 DC H2' H 1 2.510 0.003 . . . . . . . DC 1 H2' . 34798 1 3 . 1 . 1 1 1 DC H2'' H 1 2.801 0.002 . . . . . . . DC 1 H2'' . 34798 1 4 . 1 . 1 1 1 DC H3' H 1 4.951 0.002 . . . . . . . DC 1 H3' . 34798 1 5 . 1 . 1 1 1 DC H5 H 1 6.039 0.000 . . . . . . . DC 1 H5 . 34798 1 6 . 1 . 1 1 1 DC H6 H 1 7.850 0.003 . . . . . . . DC 1 H6 . 34798 1 7 . 1 . 1 1 1 DC H41 H 1 7.302 0.000 . . . . . . . DC 1 H41 . 34798 1 8 . 1 . 1 1 1 DC H42 H 1 8.381 0.000 . . . . . . . DC 1 H42 . 34798 1 9 . 1 . 1 2 2 YCO H1' H 1 6.044 0.000 . . . . . . . YCO 2 H1' . 34798 1 10 . 1 . 1 2 2 YCO H2' H 1 1.204 0.001 . . . . . . . YCO 2 H2' . 34798 1 11 . 1 . 1 2 2 YCO H2'' H 1 1.835 0.003 . . . . . . . YCO 2 H2'' . 34798 1 12 . 1 . 1 2 2 YCO H3' H 1 4.794 0.002 . . . . . . . YCO 2 H3' . 34798 1 13 . 1 . 1 2 2 YCO H4 H 1 7.177 0.001 . . . . . . . YCO 2 H4 . 34798 1 14 . 1 . 1 2 2 YCO H6 H 1 6.072 0.004 . . . . . . . YCO 2 H6 . 34798 1 15 . 1 . 1 2 2 YCO H7 H 1 6.393 0.001 . . . . . . . YCO 2 H7 . 34798 1 16 . 1 . 1 2 2 YCO H8 H 1 6.662 0.003 . . . . . . . YCO 2 H8 . 34798 1 17 . 1 . 1 2 2 YCO H9 H 1 5.919 0.002 . . . . . . . YCO 2 H9 . 34798 1 18 . 1 . 1 2 2 YCO H10 H 1 9.823 0.001 . . . . . . . YCO 2 H10 . 34798 1 19 . 1 . 1 3 3 DG H1 H 1 13.934 0.007 . . . . . . . DG 3 H1 . 34798 1 20 . 1 . 1 3 3 DG H1' H 1 6.066 0.002 . . . . . . . DG 3 H1' . 34798 1 21 . 1 . 1 3 3 DG H2' H 1 2.772 0.003 . . . . . . . DG 3 H2' . 34798 1 22 . 1 . 1 3 3 DG H2'' H 1 3.056 0.003 . . . . . . . DG 3 H2'' . 34798 1 23 . 1 . 1 3 3 DG H3' H 1 5.019 0.004 . . . . . . . DG 3 H3' . 34798 1 24 . 1 . 1 3 3 DG H8 H 1 8.108 0.001 . . . . . . . DG 3 H8 . 34798 1 25 . 1 . 1 3 3 DG H21 H 1 7.040 0.006 . . . . . . . DG 3 H21 . 34798 1 26 . 1 . 1 3 3 DG H22 H 1 8.793 0.005 . . . . . . . DG 3 H22 . 34798 1 27 . 1 . 1 4 4 DT H1' H 1 6.206 0.002 . . . . . . . DT 4 H1' . 34798 1 28 . 1 . 1 4 4 DT H2' H 1 2.071 0.001 . . . . . . . DT 4 H2' . 34798 1 29 . 1 . 1 4 4 DT H2'' H 1 2.327 0.002 . . . . . . . DT 4 H2'' . 34798 1 30 . 1 . 1 4 4 DT H3' H 1 3.829 0.000 . . . . . . . DT 4 H3' . 34798 1 31 . 1 . 1 4 4 DT H6 H 1 7.648 0.002 . . . . . . . DT 4 H6 . 34798 1 32 . 1 . 1 4 4 DT H71 H 1 1.779 0.003 . . . . . . . DT 4 Me . 34798 1 33 . 1 . 1 4 4 DT H72 H 1 1.779 0.003 . . . . . . . DT 4 Me . 34798 1 34 . 1 . 1 4 4 DT H73 H 1 1.779 0.003 . . . . . . . DT 4 Me . 34798 1 35 . 1 . 1 5 5 DT H1' H 1 6.497 0.002 . . . . . . . DT 5 H1' . 34798 1 36 . 1 . 1 5 5 DT H2' H 1 2.324 0.000 . . . . . . . DT 5 H2' . 34798 1 37 . 1 . 1 5 5 DT H2'' H 1 2.558 0.003 . . . . . . . DT 5 H2'' . 34798 1 38 . 1 . 1 5 5 DT H3' H 1 4.631 0.000 . . . . . . . DT 5 H3' . 34798 1 39 . 1 . 1 5 5 DT H6 H 1 7.860 0.000 . . . . . . . DT 5 H6 . 34798 1 40 . 1 . 1 5 5 DT H71 H 1 1.936 0.000 . . . . . . . DT 5 Me . 34798 1 41 . 1 . 1 5 5 DT H72 H 1 1.936 0.000 . . . . . . . DT 5 Me . 34798 1 42 . 1 . 1 5 5 DT H73 H 1 1.936 0.000 . . . . . . . DT 5 Me . 34798 1 43 . 1 . 1 6 6 DC H1' H 1 6.373 0.003 . . . . . . . DC 6 H1' . 34798 1 44 . 1 . 1 6 6 DC H2' H 1 2.462 0.002 . . . . . . . DC 6 H2' . 34798 1 45 . 1 . 1 6 6 DC H2'' H 1 2.621 0.008 . . . . . . . DC 6 H2'' . 34798 1 46 . 1 . 1 6 6 DC H3' H 1 4.927 0.002 . . . . . . . DC 6 H3' . 34798 1 47 . 1 . 1 6 6 DC H5 H 1 6.231 0.001 . . . . . . . DC 6 H5 . 34798 1 48 . 1 . 1 6 6 DC H6 H 1 8.024 0.002 . . . . . . . DC 6 H6 . 34798 1 49 . 1 . 1 6 6 DC H41 H 1 7.662 0.003 . . . . . . . DC 6 H41 . 34798 1 50 . 1 . 1 6 6 DC H42 H 1 8.754 0.001 . . . . . . . DC 6 H42 . 34798 1 51 . 1 . 1 7 7 DNR H1' H 1 6.176 0.007 . . . . . . . DNR 7 H1' . 34798 1 52 . 1 . 1 7 7 DNR H2' H 1 1.236 0.001 . . . . . . . DNR 7 H2' . 34798 1 53 . 1 . 1 7 7 DNR H2'' H 1 2.042 0.002 . . . . . . . DNR 7 H2'' . 34798 1 54 . 1 . 1 7 7 DNR H3+ H 1 15.574 0.005 . . . . . . . DNR 7 H3+ . 34798 1 55 . 1 . 1 7 7 DNR H3' H 1 4.792 0.002 . . . . . . . DNR 7 H3' . 34798 1 56 . 1 . 1 7 7 DNR H5 H 1 5.737 0.006 . . . . . . . DNR 7 H5 . 34798 1 57 . 1 . 1 7 7 DNR H6 H 1 7.644 0.009 . . . . . . . DNR 7 H6 . 34798 1 58 . 1 . 1 7 7 DNR H41 H 1 8.058 0.000 . . . . . . . DNR 7 H41 . 34798 1 59 . 1 . 1 7 7 DNR H42 H 1 8.671 0.002 . . . . . . . DNR 7 H42 . 34798 1 60 . 1 . 1 8 8 DG H1 H 1 13.441 0.003 . . . . . . . DG 8 H1 . 34798 1 61 . 1 . 1 8 8 DG H1' H 1 5.997 0.005 . . . . . . . DG 8 H1' . 34798 1 62 . 1 . 1 8 8 DG H2' H 1 3.030 0.002 . . . . . . . DG 8 H2' . 34798 1 63 . 1 . 1 8 8 DG H2'' H 1 2.685 0.002 . . . . . . . DG 8 H2'' . 34798 1 64 . 1 . 1 8 8 DG H3' H 1 5.047 0.003 . . . . . . . DG 8 H3' . 34798 1 65 . 1 . 1 8 8 DG H8 H 1 8.153 0.002 . . . . . . . DG 8 H8 . 34798 1 66 . 1 . 1 8 8 DG H21 H 1 7.188 0.001 . . . . . . . DG 8 H21 . 34798 1 67 . 1 . 1 8 8 DG H22 H 1 8.220 0.000 . . . . . . . DG 8 H22 . 34798 1 68 . 1 . 1 9 9 DT H1' H 1 6.008 0.004 . . . . . . . DT 9 H1' . 34798 1 69 . 1 . 1 9 9 DT H2' H 1 2.006 0.003 . . . . . . . DT 9 H2' . 34798 1 70 . 1 . 1 9 9 DT H2'' H 1 2.303 0.001 . . . . . . . DT 9 H2'' . 34798 1 71 . 1 . 1 9 9 DT H3' H 1 4.781 0.001 . . . . . . . DT 9 H3' . 34798 1 72 . 1 . 1 9 9 DT H6 H 1 7.637 0.002 . . . . . . . DT 9 H6 . 34798 1 73 . 1 . 1 9 9 DT H71 H 1 1.740 0.002 . . . . . . . DT 9 Me . 34798 1 74 . 1 . 1 9 9 DT H72 H 1 1.740 0.002 . . . . . . . DT 9 Me . 34798 1 75 . 1 . 1 9 9 DT H73 H 1 1.740 0.002 . . . . . . . DT 9 Me . 34798 1 76 . 1 . 1 10 10 DT H1' H 1 6.136 0.002 . . . . . . . DT 10 H1' . 34798 1 77 . 1 . 1 10 10 DT H2' H 1 2.317 0.003 . . . . . . . DT 10 H2' . 34798 1 78 . 1 . 1 10 10 DT H2'' H 1 2.583 0.003 . . . . . . . DT 10 H2'' . 34798 1 79 . 1 . 1 10 10 DT H3' H 1 4.910 0.000 . . . . . . . DT 10 H3' . 34798 1 80 . 1 . 1 10 10 DT H6 H 1 7.608 0.001 . . . . . . . DT 10 H6 . 34798 1 81 . 1 . 1 10 10 DT H71 H 1 1.803 0.000 . . . . . . . DT 10 Me . 34798 1 82 . 1 . 1 10 10 DT H72 H 1 1.803 0.000 . . . . . . . DT 10 Me . 34798 1 83 . 1 . 1 10 10 DT H73 H 1 1.803 0.000 . . . . . . . DT 10 Me . 34798 1 84 . 1 . 1 11 11 DT H1' H 1 6.414 0.002 . . . . . . . DT 11 H1' . 34798 1 85 . 1 . 1 11 11 DT H2' H 1 2.427 0.001 . . . . . . . DT 11 H2' . 34798 1 86 . 1 . 1 11 11 DT H2'' H 1 2.568 0.000 . . . . . . . DT 11 H2'' . 34798 1 87 . 1 . 1 11 11 DT H3' H 1 4.932 0.000 . . . . . . . DT 11 H3' . 34798 1 88 . 1 . 1 11 11 DT H6 H 1 7.761 0.002 . . . . . . . DT 11 H6 . 34798 1 89 . 1 . 1 11 11 DT H71 H 1 1.938 0.000 . . . . . . . DT 11 Me . 34798 1 90 . 1 . 1 11 11 DT H72 H 1 1.938 0.000 . . . . . . . DT 11 Me . 34798 1 91 . 1 . 1 11 11 DT H73 H 1 1.938 0.000 . . . . . . . DT 11 Me . 34798 1 92 . 1 . 1 12 12 DT H1' H 1 6.352 0.001 . . . . . . . DT 12 H1' . 34798 1 93 . 1 . 1 12 12 DT H2' H 1 2.381 0.003 . . . . . . . DT 12 H2' . 34798 1 94 . 1 . 1 12 12 DT H2'' H 1 2.622 0.000 . . . . . . . DT 12 H2'' . 34798 1 95 . 1 . 1 12 12 DT H3' H 1 4.953 0.000 . . . . . . . DT 12 H3' . 34798 1 96 . 1 . 1 12 12 DT H6 H 1 7.784 0.006 . . . . . . . DT 12 H6 . 34798 1 97 . 1 . 1 12 12 DT H71 H 1 1.936 0.000 . . . . . . . DT 12 Me . 34798 1 98 . 1 . 1 12 12 DT H72 H 1 1.936 0.000 . . . . . . . DT 12 Me . 34798 1 99 . 1 . 1 12 12 DT H73 H 1 1.936 0.000 . . . . . . . DT 12 Me . 34798 1 100 . 1 . 1 13 13 DT H1' H 1 6.449 0.002 . . . . . . . DT 13 H1' . 34798 1 101 . 1 . 1 13 13 DT H2' H 1 2.415 0.004 . . . . . . . DT 13 H2' . 34798 1 102 . 1 . 1 13 13 DT H2'' H 1 2.536 0.003 . . . . . . . DT 13 H2'' . 34798 1 103 . 1 . 1 13 13 DT H3' H 1 5.057 0.001 . . . . . . . DT 13 H3' . 34798 1 104 . 1 . 1 13 13 DT H6 H 1 7.814 0.002 . . . . . . . DT 13 H6 . 34798 1 105 . 1 . 1 13 13 DT H71 H 1 2.004 0.003 . . . . . . . DT 13 Me . 34798 1 106 . 1 . 1 13 13 DT H72 H 1 2.004 0.003 . . . . . . . DT 13 Me . 34798 1 107 . 1 . 1 13 13 DT H73 H 1 2.004 0.003 . . . . . . . DT 13 Me . 34798 1 108 . 1 . 1 14 14 DC H1' H 1 6.327 0.002 . . . . . . . DC 14 H1' . 34798 1 109 . 1 . 1 14 14 DC H2' H 1 2.263 0.004 . . . . . . . DC 14 H2' . 34798 1 110 . 1 . 1 14 14 DC H2'' H 1 2.671 0.004 . . . . . . . DC 14 H2'' . 34798 1 111 . 1 . 1 14 14 DC H3' H 1 4.934 0.002 . . . . . . . DC 14 H3' . 34798 1 112 . 1 . 1 14 14 DC H5 H 1 5.539 0.003 . . . . . . . DC 14 H5 . 34798 1 113 . 1 . 1 14 14 DC H6 H 1 7.748 0.002 . . . . . . . DC 14 H6 . 34798 1 114 . 1 . 1 14 14 DC H41 H 1 6.371 0.002 . . . . . . . DC 14 H41 . 34798 1 115 . 1 . 1 14 14 DC H42 H 1 8.623 0.002 . . . . . . . DC 14 H42 . 34798 1 116 . 1 . 1 15 15 DC H1' H 1 6.025 0.006 . . . . . . . DC 15 H1' . 34798 1 117 . 1 . 1 15 15 DC H2' H 1 0.876 0.002 . . . . . . . DC 15 H2' . 34798 1 118 . 1 . 1 15 15 DC H2'' H 1 2.410 0.003 . . . . . . . DC 15 H2'' . 34798 1 119 . 1 . 1 15 15 DC H3' H 1 4.437 0.001 . . . . . . . DC 15 H3' . 34798 1 120 . 1 . 1 15 15 DC H5 H 1 5.311 0.000 . . . . . . . DC 15 H5 . 34798 1 121 . 1 . 1 15 15 DC H6 H 1 7.526 0.004 . . . . . . . DC 15 H6 . 34798 1 122 . 1 . 1 15 15 DC H42 H 1 10.830 0.000 . . . . . . . DC 15 H42 . 34798 1 123 . 1 . 1 16 16 DG H1 H 1 12.819 0.003 . . . . . . . DG 16 H1 . 34798 1 124 . 1 . 1 16 16 DG H1' H 1 6.110 0.000 . . . . . . . DG 16 H1' . 34798 1 125 . 1 . 1 16 16 DG H2' H 1 2.968 0.000 . . . . . . . DG 16 H2' . 34798 1 126 . 1 . 1 16 16 DG H2'' H 1 2.648 0.000 . . . . . . . DG 16 H2'' . 34798 1 127 . 1 . 1 16 16 DG H3' H 1 5.039 0.000 . . . . . . . DG 16 H3' . 34798 1 128 . 1 . 1 16 16 DG H8 H 1 8.210 0.002 . . . . . . . DG 16 H8 . 34798 1 129 . 1 . 1 17 17 DT H1' H 1 6.114 0.007 . . . . . . . DT 17 H1' . 34798 1 130 . 1 . 1 17 17 DT H2' H 1 1.996 0.001 . . . . . . . DT 17 H2' . 34798 1 131 . 1 . 1 17 17 DT H2'' H 1 2.391 0.001 . . . . . . . DT 17 H2'' . 34798 1 132 . 1 . 1 17 17 DT H3' H 1 4.772 0.003 . . . . . . . DT 17 H3' . 34798 1 133 . 1 . 1 17 17 DT H6 H 1 7.533 0.001 . . . . . . . DT 17 H6 . 34798 1 134 . 1 . 1 17 17 DT H71 H 1 1.744 0.007 . . . . . . . DT 17 Me . 34798 1 135 . 1 . 1 17 17 DT H72 H 1 1.744 0.007 . . . . . . . DT 17 Me . 34798 1 136 . 1 . 1 17 17 DT H73 H 1 1.744 0.007 . . . . . . . DT 17 Me . 34798 1 137 . 1 . 1 18 18 DT H1' H 1 6.429 0.002 . . . . . . . DT 18 H1' . 34798 1 138 . 1 . 1 18 18 DT H2' H 1 2.113 0.001 . . . . . . . DT 18 H2' . 34798 1 139 . 1 . 1 18 18 DT H2'' H 1 2.555 0.001 . . . . . . . DT 18 H2'' . 34798 1 140 . 1 . 1 18 18 DT H3' H 1 4.702 0.001 . . . . . . . DT 18 H3' . 34798 1 141 . 1 . 1 18 18 DT H6 H 1 7.815 0.001 . . . . . . . DT 18 H6 . 34798 1 142 . 1 . 1 18 18 DT H71 H 1 1.928 0.000 . . . . . . . DT 18 Me . 34798 1 143 . 1 . 1 18 18 DT H72 H 1 1.928 0.000 . . . . . . . DT 18 Me . 34798 1 144 . 1 . 1 18 18 DT H73 H 1 1.928 0.000 . . . . . . . DT 18 Me . 34798 1 145 . 1 . 1 19 19 DC H1' H 1 6.436 0.002 . . . . . . . DC 19 H1' . 34798 1 146 . 1 . 1 19 19 DC H2' H 1 2.329 0.002 . . . . . . . DC 19 H2' . 34798 1 147 . 1 . 1 19 19 DC H2'' H 1 2.607 0.006 . . . . . . . DC 19 H2'' . 34798 1 148 . 1 . 1 19 19 DC H3' H 1 4.881 0.000 . . . . . . . DC 19 H3' . 34798 1 149 . 1 . 1 19 19 DC H5 H 1 6.028 0.002 . . . . . . . DC 19 H5 . 34798 1 150 . 1 . 1 19 19 DC H6 H 1 7.850 0.004 . . . . . . . DC 19 H6 . 34798 1 151 . 1 . 1 19 19 DC H41 H 1 7.219 0.002 . . . . . . . DC 19 H41 . 34798 1 152 . 1 . 1 19 19 DC H42 H 1 8.742 0.007 . . . . . . . DC 19 H42 . 34798 1 153 . 1 . 1 20 20 DNR H1' H 1 6.230 0.001 . . . . . . . DNR 20 H1' . 34798 1 154 . 1 . 1 20 20 DNR H2' H 1 0.955 0.004 . . . . . . . DNR 20 H2' . 34798 1 155 . 1 . 1 20 20 DNR H2'' H 1 2.538 0.001 . . . . . . . DNR 20 H2'' . 34798 1 156 . 1 . 1 20 20 DNR H3+ H 1 15.014 0.007 . . . . . . . DNR 20 H3+ . 34798 1 157 . 1 . 1 20 20 DNR H3' H 1 4.346 0.001 . . . . . . . DNR 20 H3' . 34798 1 158 . 1 . 1 20 20 DNR H5 H 1 6.024 0.001 . . . . . . . DNR 20 H5 . 34798 1 159 . 1 . 1 20 20 DNR H6 H 1 7.530 0.002 . . . . . . . DNR 20 H6 . 34798 1 160 . 1 . 1 20 20 DNR H41 H 1 8.855 0.005 . . . . . . . DNR 20 H41 . 34798 1 161 . 1 . 1 20 20 DNR H42 H 1 11.344 0.007 . . . . . . . DNR 20 H42 . 34798 1 162 . 1 . 1 21 21 DG H1 H 1 13.366 0.008 . . . . . . . DG 21 H1 . 34798 1 163 . 1 . 1 21 21 DG H1' H 1 6.116 0.001 . . . . . . . DG 21 H1' . 34798 1 164 . 1 . 1 21 21 DG H2' H 1 2.976 0.006 . . . . . . . DG 21 H2' . 34798 1 165 . 1 . 1 21 21 DG H2'' H 1 2.638 0.000 . . . . . . . DG 21 H2'' . 34798 1 166 . 1 . 1 21 21 DG H3' H 1 5.029 0.001 . . . . . . . DG 21 H3' . 34798 1 167 . 1 . 1 21 21 DG H8 H 1 8.271 0.001 . . . . . . . DG 21 H8 . 34798 1 168 . 1 . 1 21 21 DG H21 H 1 7.194 0.001 . . . . . . . DG 21 H21 . 34798 1 169 . 1 . 1 21 21 DG H22 H 1 8.218 0.000 . . . . . . . DG 21 H22 . 34798 1 170 . 1 . 1 22 22 DT H1' H 1 5.766 0.001 . . . . . . . DT 22 H1' . 34798 1 171 . 1 . 1 22 22 DT H2' H 1 1.900 0.000 . . . . . . . DT 22 H2' . 34798 1 172 . 1 . 1 22 22 DT H2'' H 1 2.103 0.001 . . . . . . . DT 22 H2'' . 34798 1 173 . 1 . 1 22 22 DT H3' H 1 4.361 0.001 . . . . . . . DT 22 H3' . 34798 1 174 . 1 . 1 22 22 DT H6 H 1 7.566 0.003 . . . . . . . DT 22 H6 . 34798 1 175 . 1 . 1 22 22 DT H71 H 1 1.742 0.003 . . . . . . . DT 22 Me . 34798 1 176 . 1 . 1 22 22 DT H72 H 1 1.742 0.003 . . . . . . . DT 22 Me . 34798 1 177 . 1 . 1 22 22 DT H73 H 1 1.742 0.003 . . . . . . . DT 22 Me . 34798 1 stop_ save_