data_34328 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34328 _Entry.Title ; Dodecamer DNA containing the synthetic base pair P-Z ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-11-10 _Entry.Accession_date 2018-11-10 _Entry.Last_release_date 2019-06-03 _Entry.Original_release_date 2019-06-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34328 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 G. Padroni G. . . . 34328 2 L. Reichenbach L. F. . . 34328 3 J. Parkinson J. A. . . 34328 4 G. Burley G. A. . . 34328 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34328 P . 34328 Z . 34328 'synthetic base pair' . 34328 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34328 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 72 34328 '1H chemical shifts' 98 34328 '31P chemical shifts' 11 34328 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-07-31 2018-11-10 update BMRB 'update entry citation' 34328 1 . . 2019-06-07 2018-11-10 original author 'original release' 34328 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6I4O . 34328 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34328 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/jacs.8b12444 _Citation.PubMed_ID 31117639 _Citation.Full_citation . _Citation.Title ; Sequence-selective minor groove recognition of a DNA duplex containing synthetic genetic components. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 141 _Citation.Journal_issue 24 _Citation.Journal_ASTM JACSAT _Citation.Journal_ISSN 1520-5126 _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 9555 _Citation.Page_last 9563 _Citation.Year 2019 _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 G. Padroni G. . . . 34328 1 2 J. Withers J. M. . . 34328 1 3 A. Taladriz-Sender A. . . . 34328 1 4 L. Reichenbach L. F. . . 34328 1 5 J. Parkinson J. A. . . 34328 1 6 G. Burley G. A. . . 34328 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34328 _Assembly.ID 1 _Assembly.Name "DNA (5'-*(DC5)P*GP*AP*TP*(P)P*TP*AP*(Z)P*AP*TP*CP*(DG3))-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 34328 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 34328 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34328 _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 ; CGATXTAXATCG ; _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 3706.414 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details DCZ)GAT(.DP)TA(.DZ)ATCG _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 . 34328 1 2 . DG . 34328 1 3 . DA . 34328 1 4 . DT . 34328 1 5 . DP . 34328 1 6 . DT . 34328 1 7 . DA . 34328 1 8 . DZ . 34328 1 9 . DA . 34328 1 10 . DT . 34328 1 11 . DC . 34328 1 12 . DG . 34328 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 34328 1 . DG 2 2 34328 1 . DA 3 3 34328 1 . DT 4 4 34328 1 . DP 5 5 34328 1 . DT 6 6 34328 1 . DA 7 7 34328 1 . DZ 8 8 34328 1 . DA 9 9 34328 1 . DT 10 10 34328 1 . DC 11 11 34328 1 . DG 12 12 34328 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 34328 _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' . . . . . . . . . . . . . . . . . . . . 34328 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 34328 _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' . . . . . . . . . . . . . . . . 34328 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DP _Chem_comp.Entry_ID 34328 _Chem_comp.ID DP _Chem_comp.Provenance PDB _Chem_comp.Name ; [(2~{R},3~{S},5~{R})-5-(2-azanyl-4-oxidanylidene-imidazo[1,2-a][1,3,5]triazin-8-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate ; _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code DP _Chem_comp.PDB_code DP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2018-11-12 _Chem_comp.Modified_date 2018-11-12 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DP _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 23 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H14N5O7P/c11-8-12-9-14(1-2-15(9)10(17)13-8)7-3-5(16)6(22-7)4-21-23(18,19)20/h1-2,5-7,16H,3-4H2,(H2,11,13,17)(H2,18,19,20)/t5-,6+,7+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H14 N5 O7 P' _Chem_comp.Formula_weight 347.221 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6I4O _Chem_comp.Processing_site EBI _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=CN3C2=NC(=NC3=O)N)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 2.0.6 34328 DP C1[C@@H]([C@H](O[C@H]1N2C=CN3C2=NC(=NC3=O)N)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34328 DP DRTOAYSVOYBQME-RRKCRQDMSA-N InChIKey InChI 1.03 34328 DP ; InChI=1S/C10H14N5O7P/c11-8-12-9-14(1-2-15(9)10(17)13-8)7-3-5(16)6(22-7)4-21-23(18,19)20/h1-2,5-7,16H,3-4H2,(H2,11,13,17)(H2,18,19,20)/t5-,6+,7+/m0/s1 ; InChI InChI 1.03 34328 DP NC1=NC(=O)N2C=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C2=N1 SMILES_CANONICAL CACTVS 3.385 34328 DP NC1=NC(=O)N2C=CN([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C2=N1 SMILES CACTVS 3.385 34328 DP 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~{R},3~{S},5~{R})-5-(2-azanyl-4-oxidanylidene-imidazo[1,2-a][1,3,5]triazin-8-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34328 DP 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 P1 . P . . N 0 . . . 1 no no . . . . 48.968 . 32.767 . 29.711 . 4.803 1.113 0.200 1 . 34328 DP OP1 OP1 OP1 O1 . O . . N 0 . . . 1 no no . . . . 50.279 . 33.282 . 29.242 . 5.933 0.177 0.007 2 . 34328 DP OP2 OP2 OP2 O2 . O . . N 0 . . . 1 no no . . . . 47.727 . 33.446 . 29.263 . 4.575 1.963 -1.148 3 . 34328 DP O5' O5' O5' O3 . O . . N 0 . . . 1 no no . . . . 48.846 . 31.225 . 29.312 . 3.468 0.280 0.541 4 . 34328 DP C5' C5' C5' C1 . C . . N 0 . . . 1 no no . . . . 49.946 . 30.356 . 29.535 . 2.969 -0.767 -0.294 5 . 34328 DP C4' C4' C4' C2 . C . . R 0 . . . 1 no no . . . . 49.572 . 28.871 . 29.384 . 1.692 -1.344 0.320 6 . 34328 DP O4' O4' O4' O4 . O . . N 0 . . . 1 no no . . . . 48.600 . 28.533 . 30.370 . 0.632 -0.363 0.307 7 . 34328 DP C1' C1' C1' C3 . C . . R 0 . . . 1 no no . . . . 47.522 . 27.886 . 29.723 . -0.608 -1.084 0.404 8 . 34328 DP N9 N9 N9 N1 . N . . N 0 . . . 1 no no . . . . 46.237 . 28.195 . 30.385 . -1.645 -0.395 -0.367 9 . 34328 DP C8 C8 C8 C4 . C . . N 0 . . . 1 no no . . . . 45.772 . 29.499 . 30.592 . -1.561 -0.025 -1.696 10 . 34328 DP C7 C7 C7 C5 . C . . N 0 . . . 1 no no . . . . 44.487 . 29.445 . 31.094 . -2.698 0.576 -2.037 11 . 34328 DP N5 N5 N5 N2 . N . . N 0 . . . 1 no no . . . . 44.140 . 28.099 . 31.202 . -3.524 0.598 -0.928 12 . 34328 DP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 42.988 . 27.410 . 31.564 . -4.767 1.078 -0.724 13 . 34328 DP N1 N1 N1 N3 . N . . N 0 . . . 1 no no . . . . 42.957 . 26.047 . 31.410 . -5.331 0.957 0.477 14 . 34328 DP C2 C2 C2 C7 . C . . N 0 . . . 1 no no . . . . 44.084 . 25.425 . 30.932 . -4.675 0.366 1.471 15 . 34328 DP N3 N3 N3 N4 . N . . N 0 . . . 1 no no . . . . 45.224 . 25.981 . 30.588 . -3.446 -0.113 1.285 16 . 34328 DP C4 C4 C4 C8 . C . . N 0 . . . 1 no no . . . . 45.206 . 27.331 . 30.733 . -2.865 -0.011 0.098 17 . 34328 DP N2 N2 N2 N5 . N . . N 0 . . . 1 no no . . . . 43.963 . 24.105 . 30.840 . -5.272 0.250 2.706 18 . 34328 DP O6 O6 O6 O5 . O . . N 0 . . . 1 no no . . . . 41.996 . 27.970 . 32.028 . -5.372 1.621 -1.634 19 . 34328 DP C2' C2' C2' C9 . C . . N 0 . . . 1 no no . . . . 47.526 . 28.375 . 28.280 . -0.367 -2.490 -0.180 20 . 34328 DP C3' C3' C3' C10 . C . . S 0 . . . 1 no no . . . . 49.013 . 28.512 . 27.992 . 1.134 -2.492 -0.559 21 . 34328 DP O3' O3' O3' O6 . O . . N 0 . . . 1 no no . . . . 49.560 . 27.288 . 27.502 . 1.744 -3.738 -0.218 22 . 34328 DP OP3 OP3 OP3 O7 . O . . N 0 . . . 1 no yes . . . . 48.997 . 32.687 . 31.325 . 5.137 2.114 1.415 23 . 34328 DP H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 47.951 . 34.173 . 28.694 . 3.848 2.598 -1.094 24 . 34328 DP H5'' H5'' H5'' H2 . H . . N 0 . . . 0 no no . . . . 50.736 . 30.595 . 28.808 . 2.747 -0.367 -1.283 25 . 34328 DP H5' H5' H5' H3 . H . . N 0 . . . 1 no no . . . . 50.324 . 30.522 . 30.555 . 3.719 -1.553 -0.380 26 . 34328 DP H4' H4' H4' H4 . H . . N 0 . . . 1 no no . . . . 50.482 . 28.274 . 29.547 . 1.880 -1.692 1.336 27 . 34328 DP H1' H1' H1' H5 . H . . N 0 . . . 1 no no . . . . 47.678 . 26.797 . 29.725 . -0.911 -1.161 1.448 28 . 34328 DP H8 H8 H8 H6 . H . . N 0 . . . 1 no no . . . . 46.329 . 30.402 . 30.391 . -0.716 -0.195 -2.347 29 . 34328 DP H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 43.866 . 30.289 . 31.355 . -2.934 0.977 -3.011 30 . 34328 DP H22 H22 H22 H9 . H . . N 0 . . . 1 no no . . . . 44.731 . 23.554 . 30.514 . -6.167 0.597 2.848 31 . 34328 DP H21 H21 H21 H10 . H . . N 0 . . . 1 no no . . . . 43.104 . 23.663 . 31.097 . -4.798 -0.181 3.435 32 . 34328 DP H2'' H2'' H2'' H11 . H . . N 0 . . . 0 no no . . . . 47.011 . 29.342 . 28.185 . -0.573 -3.254 0.568 33 . 34328 DP H2' H2' H2' H12 . H . . N 0 . . . 1 no no . . . . 47.056 . 27.641 . 27.609 . -0.986 -2.646 -1.064 34 . 34328 DP H3' H3' H3' H13 . H . . N 0 . . . 1 no no . . . . 49.189 . 29.342 . 27.292 . 1.268 -2.271 -1.618 35 . 34328 DP H3 H3 H3 H14 . H . . N 0 . . . 1 no no . . . . 50.488 . 27.401 . 27.331 . 1.365 -4.500 -0.678 36 . 34328 DP H4 H4 H4 H15 . H . . N 0 . . . 1 no no . . . . 49.842 . 32.984 . 31.642 . 5.930 2.649 1.278 37 . 34328 DP 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 O3' C3' no N 1 . 34328 DP 2 . SING C3' C2' no N 2 . 34328 DP 3 . SING C3' C4' no N 3 . 34328 DP 4 . SING C2' C1' no N 4 . 34328 DP 5 . DOUB OP1 P no N 5 . 34328 DP 6 . SING OP2 P no N 6 . 34328 DP 7 . SING O5' C5' no N 7 . 34328 DP 8 . SING O5' P no N 8 . 34328 DP 9 . SING C4' C5' no N 9 . 34328 DP 10 . SING C4' O4' no N 10 . 34328 DP 11 . SING C1' O4' no N 11 . 34328 DP 12 . SING C1' N9 no N 12 . 34328 DP 13 . SING N9 C8 no N 13 . 34328 DP 14 . SING N9 C4 no N 14 . 34328 DP 15 . DOUB N3 C4 no N 15 . 34328 DP 16 . SING N3 C2 no N 16 . 34328 DP 17 . DOUB C8 C7 no N 17 . 34328 DP 18 . SING C4 N5 no N 18 . 34328 DP 19 . SING N2 C2 no N 19 . 34328 DP 20 . DOUB C2 N1 no N 20 . 34328 DP 21 . SING C7 N5 no N 21 . 34328 DP 22 . SING N5 C6 no N 22 . 34328 DP 23 . SING N1 C6 no N 23 . 34328 DP 24 . DOUB C6 O6 no N 24 . 34328 DP 25 . SING P OP3 no N 25 . 34328 DP 26 . SING OP2 H1 no N 26 . 34328 DP 27 . SING C5' H5'' no N 27 . 34328 DP 28 . SING C5' H5' no N 28 . 34328 DP 29 . SING C4' H4' no N 29 . 34328 DP 30 . SING C1' H1' no N 30 . 34328 DP 31 . SING C8 H8 no N 31 . 34328 DP 32 . SING C7 H7 no N 32 . 34328 DP 33 . SING N2 H22 no N 33 . 34328 DP 34 . SING N2 H21 no N 34 . 34328 DP 35 . SING C2' H2'' no N 35 . 34328 DP 36 . SING C2' H2' no N 36 . 34328 DP 37 . SING C3' H3' no N 37 . 34328 DP 38 . SING O3' H3 no N 38 . 34328 DP 39 . SING OP3 H4 no N 39 . 34328 DP stop_ save_ save_chem_comp_DZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DZ _Chem_comp.Entry_ID 34328 _Chem_comp.ID DZ _Chem_comp.Provenance PDB _Chem_comp.Name '[(2~{R},3~{S},5~{R})-5-(6-azanyl-5-nitro-2-oxidanylidene-1~{H}-pyridin-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code DZ _Chem_comp.PDB_code DZ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2018-11-12 _Chem_comp.Modified_date 2018-11-12 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DZ _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 23 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H14N3O9P/c11-9-5(13(16)17)1-4(10(15)12-9)7-2-6(14)8(22-7)3-21-23(18,19)20/h1,6-8,14H,2-3H2,(H3,11,12,15)(H2,18,19,20)/t6-,7+,8+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H14 N3 O9 P' _Chem_comp.Formula_weight 351.207 _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 6I4O _Chem_comp.Processing_site EBI _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(OC1C2=CC(=C(NC2=O)N)[N+](=O)[O-])COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 2.0.6 34328 DZ C1[C@@H]([C@H](O[C@H]1C2=CC(=C(NC2=O)N)[N+](=O)[O-])COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34328 DZ IUUXEDXPTYNSEU-XLPZGREQSA-N InChIKey InChI 1.03 34328 DZ ; InChI=1S/C10H14N3O9P/c11-9-5(13(16)17)1-4(10(15)12-9)7-2-6(14)8(22-7)3-21-23(18,19)20/h1,6-8,14H,2-3H2,(H3,11,12,15)(H2,18,19,20)/t6-,7+,8+/m0/s1 ; InChI InChI 1.03 34328 DZ NC1=C(C=C([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N1)[N+]([O-])=O SMILES_CANONICAL CACTVS 3.385 34328 DZ NC1=C(C=C([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N1)[N+]([O-])=O SMILES CACTVS 3.385 34328 DZ 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~{R},3~{S},5~{R})-5-(6-azanyl-5-nitro-2-oxidanylidene-1~{H}-pyridin-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34328 DZ 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 P1 . P . . N 0 . . . 1 no no . . . . 40.099 . 20.048 . 20.447 . 4.648 1.157 0.341 1 . 34328 DZ OP1 OP1 OP1 O1 . O . . N 0 . . . 1 no no . . . . 39.989 . 18.607 . 20.107 . 5.985 0.282 0.147 2 . 34328 DZ OP2 OP2 OP2 O2 . O . . N 0 . . . 1 no no . . . . 40.745 . 20.966 . 19.475 . 4.387 1.938 -0.888 3 . 34328 DZ O5' O5' O5' O3 . O . . N 0 . . . 1 no no . . . . 38.633 . 20.600 . 20.757 . 3.403 0.177 0.628 4 . 34328 DZ C5' C5' C5' C1 . C . . N 0 . . . 1 no no . . . . 37.821 . 19.926 . 21.706 . 2.913 -0.761 -0.332 5 . 34328 DZ C4' C4' C4' C2 . C . . R 0 . . . 1 no no . . . . 36.659 . 20.801 . 22.193 . 1.730 -1.528 0.261 6 . 34328 DZ O4' O4' O4' O4 . O . . N 0 . . . 1 no no . . . . 37.127 . 22.046 . 22.698 . 0.623 -0.635 0.468 7 . 34328 DZ C1' C1' C1' C3 . C . . R 0 . . . 1 no no . . . . 36.092 . 22.990 . 22.525 . -0.582 -1.394 0.229 8 . 34328 DZ C1 C1 C1 C4 . C . . N 0 . . . 1 no no . . . . 36.708 . 24.374 . 22.541 . -1.732 -0.475 -0.093 9 . 34328 DZ C2 C2 C2 C5 . C . . N 0 . . . 1 no no . . . . 36.155 . 25.385 . 23.355 . -1.615 0.469 -1.119 10 . 34328 DZ O2 O2 O2 O5 . O . . N 0 . . . 1 no no . . . . 35.152 . 25.238 . 24.053 . -0.575 0.548 -1.755 11 . 34328 DZ N3 N3 N3 N1 . N . . N 0 . . . 1 no no . . . . 36.781 . 26.576 . 23.348 . -2.641 1.290 -1.408 12 . 34328 DZ C4 C4 C4 C6 . C . . N 0 . . . 1 no no . . . . 37.863 . 26.856 . 22.642 . -3.809 1.219 -0.710 13 . 34328 DZ C5 C5 C5 C7 . C . . N 0 . . . 1 no no . . . . 38.465 . 25.906 . 21.797 . -3.960 0.301 0.308 14 . 34328 DZ C6 C6 C6 C8 . C . . N 0 . . . 1 no no . . . . 37.842 . 24.640 . 21.752 . -2.911 -0.563 0.618 15 . 34328 DZ N N N N2 . N . . N 1 . . . 1 no no . . . . 39.677 . 26.164 . 20.973 . -5.231 0.228 1.062 16 . 34328 DZ ON1 ON1 ON1 O6 . O . . N -1 . . . 1 no no . . . . 39.905 . 25.398 . 20.045 . -5.324 -0.507 2.029 17 . 34328 DZ ON2 ON2 ON2 O7 . O . . N 0 . . . 1 no no . . . . 40.441 . 27.074 . 21.284 . -6.183 0.905 0.717 18 . 34328 DZ N4 N4 N4 N3 . N . . N 0 . . . 1 no no . . . . 38.338 . 28.081 . 22.783 . -4.845 2.068 -1.023 19 . 34328 DZ C2' C2' C2' C9 . C . . N 0 . . . 1 no no . . . . 35.425 . 22.600 . 21.211 . -0.221 -2.267 -1.000 20 . 34328 DZ C3' C3' C3' C10 . C . . S 0 . . . 1 no no . . . . 35.608 . 21.085 . 21.107 . 1.262 -2.616 -0.725 21 . 34328 DZ O3' O3' O3' O8 . O . . N 0 . . . 1 no no . . . . 34.424 . 20.343 . 21.390 . 1.369 -3.911 -0.130 22 . 34328 DZ OP3 OP3 OP3 O9 . O . . N 0 . . . 1 no yes . . . . 40.835 . 20.174 . 21.881 . 4.838 2.161 1.585 23 . 34328 DZ H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 40.374 . 18.453 . 19.252 . 6.218 -0.257 0.916 24 . 34328 DZ H5'' H5'' H5'' H2 . H . . N 0 . . . 0 no no . . . . 37.411 . 19.018 . 21.241 . 2.590 -0.230 -1.227 25 . 34328 DZ H5' H5' H5' H3 . H . . N 0 . . . 1 no no . . . . 38.442 . 19.647 . 22.570 . 3.706 -1.462 -0.593 26 . 34328 DZ H4' H4' H4' H4 . H . . N 0 . . . 1 no no . . . . 36.154 . 20.256 . 23.004 . 2.020 -1.984 1.208 27 . 34328 DZ H1' H1' H1' H5 . H . . N 0 . . . 1 no no . . . . 35.356 . 22.912 . 23.339 . -0.820 -2.018 1.090 28 . 34328 DZ H3 H3 H3 H6 . H . . N 0 . . . 1 no no . . . . 36.400 . 27.303 . 23.919 . -2.549 1.941 -2.121 29 . 34328 DZ H6 H6 H6 H7 . H . . N 0 . . . 1 no no . . . . 38.239 . 23.870 . 21.107 . -3.016 -1.287 1.413 30 . 34328 DZ H42 H42 H42 H8 . H . . N 0 . . . 1 no no . . . . 37.765 . 28.589 . 23.426 . -4.716 2.768 -1.681 31 . 34328 DZ H41 H41 H41 H9 . H . . N 0 . . . 1 no no . . . . 39.274 . 28.037 . 23.134 . -5.704 1.967 -0.584 32 . 34328 DZ H2'' H2'' H2'' H10 . H . . N 0 . . . 0 no no . . . . 35.912 . 23.107 . 20.365 . -0.833 -3.168 -1.030 33 . 34328 DZ H2' H2' H2' H11 . H . . N 0 . . . 1 no no . . . . 34.356 . 22.860 . 21.228 . -0.322 -1.699 -1.924 34 . 34328 DZ H3' H3' H3' H12 . H . . N 0 . . . 1 no no . . . . 36.016 . 20.826 . 20.119 . 1.842 -2.572 -1.647 35 . 34328 DZ H2 H2 H2 H13 . H . . N 0 . . . 1 no no . . . . 34.605 . 19.414 . 21.308 . 1.034 -4.628 -0.685 36 . 34328 DZ H4 H4 H4 H14 . H . . N 0 . . . 1 no no . . . . 41.537 . 20.811 . 21.822 . 5.572 2.782 1.481 37 . 34328 DZ 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 OP2 P no N 1 . 34328 DZ 2 . SING ON1 N no N 2 . 34328 DZ 3 . SING OP1 P no N 3 . 34328 DZ 4 . SING P O5' no N 4 . 34328 DZ 5 . SING O5' C5' no N 5 . 34328 DZ 6 . DOUB N ON2 no N 6 . 34328 DZ 7 . SING N C5 no N 7 . 34328 DZ 8 . SING C3' C2' no N 8 . 34328 DZ 9 . SING C3' O3' no N 9 . 34328 DZ 10 . SING C3' C4' no N 10 . 34328 DZ 11 . SING C2' C1' no N 11 . 34328 DZ 12 . SING C5' C4' no N 12 . 34328 DZ 13 . SING C6 C5 no N 13 . 34328 DZ 14 . DOUB C6 C1 no N 14 . 34328 DZ 15 . DOUB C5 C4 no N 15 . 34328 DZ 16 . SING C4' O4' no N 16 . 34328 DZ 17 . SING C1' C1 no N 17 . 34328 DZ 18 . SING C1' O4' no N 18 . 34328 DZ 19 . SING C1 C2 no N 19 . 34328 DZ 20 . SING C4 N4 no N 20 . 34328 DZ 21 . SING C4 N3 no N 21 . 34328 DZ 22 . SING N3 C2 no N 22 . 34328 DZ 23 . DOUB C2 O2 no N 23 . 34328 DZ 24 . SING P OP3 no N 24 . 34328 DZ 25 . SING OP1 H1 no N 25 . 34328 DZ 26 . SING C5' H5'' no N 26 . 34328 DZ 27 . SING C5' H5' no N 27 . 34328 DZ 28 . SING C4' H4' no N 28 . 34328 DZ 29 . SING C1' H1' no N 29 . 34328 DZ 30 . SING N3 H3 no N 30 . 34328 DZ 31 . SING C6 H6 no N 31 . 34328 DZ 32 . SING N4 H42 no N 32 . 34328 DZ 33 . SING N4 H41 no N 33 . 34328 DZ 34 . SING C2' H2'' no N 34 . 34328 DZ 35 . SING C2' H2' no N 35 . 34328 DZ 36 . SING C3' H3' no N 36 . 34328 DZ 37 . SING O3' H2 no N 37 . 34328 DZ 38 . SING OP3 H4 no N 38 . 34328 DZ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34328 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.3 mM ZP-DNA, 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 ZP-DNA 'natural abundance' . . . . . . 1.3 . . mM . . . . 34328 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34328 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.3 mM ZP-DNA, 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 ZP-DNA 'natural abundance' . . . . . . 1.3 . . mM . . . . 34328 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 34328 _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 34328 1 pH 7.5 . pH 34328 1 pressure 1 . atm 34328 1 temperature 298 . K 34328 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 34328 _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' 100 . mM 34328 2 pH 7.5 . pH 34328 2 pressure 1 . atm 34328 2 temperature 298 . K 34328 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34328 _Software.ID 1 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34328 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34328 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34328 _Software.ID 2 _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 . . 34328 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34328 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34328 _Software.ID 3 _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' . . 34328 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34328 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34328 _Software.ID 4 _Software.Type . _Software.Name MARDIGRAS _Software.Version . _Software.DOI . _Software.Details ; Brandan A. Borgias Paul D. Thomas He Liu Anil Kumar ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brandan A. Borgias; Paul D. Thomas; He Liu; Anil Kumar.' . . 34328 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34328 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 34328 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _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 34328 _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 II' . 600 . . . 34328 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 34328 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34328 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34328 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34328 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34328 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34328 1 6 '2D 31P-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34328 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 34328 _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 TSP protons . . . . ppm 0 internal direct 1.0 . . . . . 34328 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 34328 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34328 1 2 '2D DQF-COSY' . . . 34328 1 3 '2D 1H-1H TOCSY' . . . 34328 1 4 '2D 1H-13C HSQC' . . . 34328 1 5 '2D 1H-1H NOESY' . . . 34328 1 6 '2D 31P-1H COSY' . . . 34328 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DC H1' H 1 5.732 0.001 . 1 . . . . A 1 DCZ H1' . 34328 1 2 . 1 1 1 1 DC H2' H 1 1.898 0.001 . 1 . . . . A 1 DCZ H2'1 . 34328 1 3 . 1 1 1 1 DC H2'' H 1 2.389 0.001 . 1 . . . . A 1 DCZ H2'2 . 34328 1 4 . 1 1 1 1 DC H3' H 1 4.700 0.001 . 1 . . . . A 1 DCZ H3' . 34328 1 5 . 1 1 1 1 DC H4' H 1 4.061 0.001 . 1 . . . . A 1 DCZ H4' . 34328 1 6 . 1 1 1 1 DC H5 H 1 5.883 0.000 . 1 . . . . A 1 DCZ H5 . 34328 1 7 . 1 1 1 1 DC H5' H 1 3.724 0.001 . 1 . . . . A 1 DCZ H5'1 . 34328 1 8 . 1 1 1 1 DC H6 H 1 7.609 0.001 . 1 . . . . A 1 DCZ H6 . 34328 1 9 . 1 1 1 1 DC C1' C 13 85.219 0.000 . 1 . . . . A 1 DCZ C1' . 34328 1 10 . 1 1 1 1 DC C2' C 13 37.246 0.000 . 1 . . . . A 1 DCZ C2' . 34328 1 11 . 1 1 1 1 DC C3' C 13 75.171 0.000 . 1 . . . . A 1 DCZ C3' . 34328 1 12 . 1 1 1 1 DC C4' C 13 85.576 0.000 . 1 . . . . A 1 DCZ C4' . 34328 1 13 . 1 1 1 1 DC C5' C 13 61.011 0.000 . 1 . . . . A 1 DCZ C5' . 34328 1 14 . 1 1 1 1 DC C6 C 13 140.456 0.000 . 1 . . . . A 1 DCZ C6 . 34328 1 15 . 1 1 2 2 DG H1' H 1 5.589 0.001 . 1 . . . . A 2 DG H1' . 34328 1 16 . 1 1 2 2 DG H2' H 1 2.744 0.001 . 1 . . . . A 2 DG H2' . 34328 1 17 . 1 1 2 2 DG H2'' H 1 2.833 0.001 . 1 . . . . A 2 DG H2'' . 34328 1 18 . 1 1 2 2 DG H3' H 1 5.021 0.001 . 1 . . . . A 2 DG H3' . 34328 1 19 . 1 1 2 2 DG H4' H 1 4.346 0.001 . 1 . . . . A 2 DG H4' . 34328 1 20 . 1 1 2 2 DG H5' H 1 3.992 0.000 . 2 . . . . A 2 DG H5' . 34328 1 21 . 1 1 2 2 DG H5'' H 1 4.102 0.000 . 2 . . . . A 2 DG H5'' . 34328 1 22 . 1 1 2 2 DG H8 H 1 7.964 0.001 . 1 . . . . A 2 DG H8 . 34328 1 23 . 1 1 2 2 DG C1' C 13 81.342 0.000 . 1 . . . . A 2 DG C1' . 34328 1 24 . 1 1 2 2 DG C2' C 13 37.387 0.000 . 1 . . . . A 2 DG C2' . 34328 1 25 . 1 1 2 2 DG C3' C 13 76.921 0.000 . 1 . . . . A 2 DG C3' . 34328 1 26 . 1 1 2 2 DG C4' C 13 84.657 0.000 . 1 . . . . A 2 DG C4' . 34328 1 27 . 1 1 2 2 DG C5' C 13 65.568 0.000 . 1 . . . . A 2 DG C5' . 34328 1 28 . 1 1 2 2 DG C8 C 13 135.586 0.000 . 1 . . . . A 2 DG C8 . 34328 1 29 . 1 1 2 2 DG P P 31 -1.078 0.000 . 1 . . . . A 2 DG P . 34328 1 30 . 1 1 3 3 DA H1' H 1 6.317 0.001 . 1 . . . . A 3 DA H1' . 34328 1 31 . 1 1 3 3 DA H2 H 1 7.869 0.001 . 1 . . . . A 3 DA H2 . 34328 1 32 . 1 1 3 3 DA H2' H 1 2.719 0.001 . 1 . . . . A 3 DA H2' . 34328 1 33 . 1 1 3 3 DA H2'' H 1 2.987 0.000 . 1 . . . . A 3 DA H2'' . 34328 1 34 . 1 1 3 3 DA H3' H 1 5.052 0.001 . 1 . . . . A 3 DA H3' . 34328 1 35 . 1 1 3 3 DA H4' H 1 4.512 0.001 . 1 . . . . A 3 DA H4' . 34328 1 36 . 1 1 3 3 DA H5' H 1 4.241 0.000 . 2 . . . . A 3 DA H5' . 34328 1 37 . 1 1 3 3 DA H5'' H 1 4.265 0.001 . 2 . . . . A 3 DA H5'' . 34328 1 38 . 1 1 3 3 DA H8 H 1 8.271 0.001 . 1 . . . . A 3 DA H8 . 34328 1 39 . 1 1 3 3 DA C1' C 13 82.354 0.000 . 1 . . . . A 3 DA C1' . 34328 1 40 . 1 1 3 3 DA C2 C 13 152.266 0.000 . 1 . . . . A 3 DA C2 . 34328 1 41 . 1 1 3 3 DA C2' C 13 38.534 0.000 . 1 . . . . A 3 DA C2' . 34328 1 42 . 1 1 3 3 DA C3' C 13 76.716 0.000 . 1 . . . . A 3 DA C3' . 34328 1 43 . 1 1 3 3 DA C4' C 13 84.886 0.000 . 1 . . . . A 3 DA C4' . 34328 1 44 . 1 1 3 3 DA C5' C 13 65.891 0.000 . 1 . . . . A 3 DA C5' . 34328 1 45 . 1 1 3 3 DA C8 C 13 138.623 0.000 . 1 . . . . A 3 DA C8 . 34328 1 46 . 1 1 3 3 DA P P 31 -1.065 0.000 . 1 . . . . A 3 DA P . 34328 1 47 . 1 1 4 4 DT H1' H 1 5.862 0.001 . 1 . . . . A 4 DT H1' . 34328 1 48 . 1 1 4 4 DT H2' H 1 2.138 0.001 . 1 . . . . A 4 DT H2' . 34328 1 49 . 1 1 4 4 DT H2'' H 1 2.520 0.001 . 1 . . . . A 4 DT H2'' . 34328 1 50 . 1 1 4 4 DT H3' H 1 4.866 0.001 . 1 . . . . A 4 DT H3' . 34328 1 51 . 1 1 4 4 DT H4' H 1 4.216 0.001 . 1 . . . . A 4 DT H4' . 34328 1 52 . 1 1 4 4 DT H5' H 1 4.152 0.000 . 2 . . . . A 4 DT H5' . 34328 1 53 . 1 1 4 4 DT H5'' H 1 4.321 0.000 . 2 . . . . A 4 DT H5'' . 34328 1 54 . 1 1 4 4 DT H6 H 1 7.170 0.001 . 1 . . . . A 4 DT H6 . 34328 1 55 . 1 1 4 4 DT H71 H 1 1.437 0.002 . 1 . . . . A 4 DT H7 . 34328 1 56 . 1 1 4 4 DT H72 H 1 1.437 0.002 . 1 . . . . A 4 DT H7 . 34328 1 57 . 1 1 4 4 DT H73 H 1 1.437 0.002 . 1 . . . . A 4 DT H7 . 34328 1 58 . 1 1 4 4 DT C1' C 13 82.231 0.000 . 1 . . . . A 4 DT C1' . 34328 1 59 . 1 1 4 4 DT C2' C 13 36.871 0.000 . 1 . . . . A 4 DT C2' . 34328 1 60 . 1 1 4 4 DT C3' C 13 73.929 0.000 . 1 . . . . A 4 DT C3' . 34328 1 61 . 1 1 4 4 DT C4' C 13 82.525 0.000 . 1 . . . . A 4 DT C4' . 34328 1 62 . 1 1 4 4 DT C5' C 13 63.920 0.000 . 1 . . . . A 4 DT C5' . 34328 1 63 . 1 1 4 4 DT C6 C 13 135.718 0.000 . 1 . . . . A 4 DT C6 . 34328 1 64 . 1 1 4 4 DT C7 C 13 11.321 0.000 . 1 . . . . A 4 DT C7 . 34328 1 65 . 1 1 4 4 DT P P 31 -1.404 0.000 . 1 . . . . A 4 DT P . 34328 1 66 . 1 1 5 5 DP H1' H 1 5.989 0.001 . 1 . . . . A 5 DP H1' . 34328 1 67 . 1 1 5 5 DP H2' H 1 2.423 0.000 . 1 . . . . A 5 DP H2' . 34328 1 68 . 1 1 5 5 DP H2'' H 1 2.685 0.001 . 1 . . . . A 5 DP H2'' . 34328 1 69 . 1 1 5 5 DP H3' H 1 4.934 0.001 . 1 . . . . A 5 DP H3' . 34328 1 70 . 1 1 5 5 DP H4' H 1 4.358 0.001 . 1 . . . . A 5 DP H4' . 34328 1 71 . 1 1 5 5 DP H5' H 1 4.151 0.000 . 1 . . . . A 5 DP H5' . 34328 1 72 . 1 1 5 5 DP H7 H 1 6.735 0.001 . 1 . . . . A 5 DP H7 . 34328 1 73 . 1 1 5 5 DP H8 H 1 7.254 0.001 . 1 . . . . A 5 DP H8 . 34328 1 74 . 1 1 5 5 DP C1' C 13 82.280 0.000 . 1 . . . . A 5 DP C1' . 34328 1 75 . 1 1 5 5 DP C2' C 13 37.551 0.000 . 1 . . . . A 5 DP C2' . 34328 1 76 . 1 1 5 5 DP C3' C 13 76.252 0.000 . 1 . . . . A 5 DP C3' . 34328 1 77 . 1 1 5 5 DP C4' C 13 84.569 0.000 . 1 . . . . A 5 DP C4' . 34328 1 78 . 1 1 5 5 DP C7 C 13 107.730 0.000 . 1 . . . . A 5 DP C7 . 34328 1 79 . 1 1 5 5 DP C8 C 13 115.446 0.000 . 1 . . . . A 5 DP C8 . 34328 1 80 . 1 1 5 5 DP P P 31 -1.302 0.000 . 1 . . . . A 5 DP P . 34328 1 81 . 1 1 6 6 DT H1' H 1 5.648 0.000 . 1 . . . . A 6 DT H1' . 34328 1 82 . 1 1 6 6 DT H2' H 1 1.972 0.000 . 1 . . . . A 6 DT H2' . 34328 1 83 . 1 1 6 6 DT H2'' H 1 2.329 0.001 . 1 . . . . A 6 DT H2'' . 34328 1 84 . 1 1 6 6 DT H3' H 1 4.877 0.001 . 1 . . . . A 6 DT H3' . 34328 1 85 . 1 1 6 6 DT H4' H 1 4.167 0.000 . 1 . . . . A 6 DT H4' . 34328 1 86 . 1 1 6 6 DT H6 H 1 7.199 0.001 . 1 . . . . A 6 DT H6 . 34328 1 87 . 1 1 6 6 DT H71 H 1 1.407 0.001 . 1 . . . . A 6 DT H7 . 34328 1 88 . 1 1 6 6 DT H72 H 1 1.407 0.001 . 1 . . . . A 6 DT H7 . 34328 1 89 . 1 1 6 6 DT H73 H 1 1.407 0.001 . 1 . . . . A 6 DT H7 . 34328 1 90 . 1 1 6 6 DT C1' C 13 82.593 0.000 . 1 . . . . A 6 DT C1' . 34328 1 91 . 1 1 6 6 DT C2' C 13 36.436 0.000 . 1 . . . . A 6 DT C2' . 34328 1 92 . 1 1 6 6 DT C3' C 13 75.083 0.000 . 1 . . . . A 6 DT C3' . 34328 1 93 . 1 1 6 6 DT C4' C 13 83.185 0.000 . 1 . . . . A 6 DT C4' . 34328 1 94 . 1 1 6 6 DT C6 C 13 136.535 0.000 . 1 . . . . A 6 DT C6 . 34328 1 95 . 1 1 6 6 DT C7 C 13 11.526 0.000 . 1 . . . . A 6 DT C7 . 34328 1 96 . 1 1 6 6 DT P P 31 -1.598 0.000 . 1 . . . . A 6 DT P . 34328 1 97 . 1 1 7 7 DA H1' H 1 6.197 0.001 . 1 . . . . A 7 DA H1' . 34328 1 98 . 1 1 7 7 DA H2 H 1 7.443 0.001 . 1 . . . . A 7 DA H2 . 34328 1 99 . 1 1 7 7 DA H2' H 1 2.724 0.000 . 1 . . . . A 7 DA H2' . 34328 1 100 . 1 1 7 7 DA H2'' H 1 3.102 0.000 . 1 . . . . A 7 DA H2'' . 34328 1 101 . 1 1 7 7 DA H3' H 1 5.065 0.001 . 1 . . . . A 7 DA H3' . 34328 1 102 . 1 1 7 7 DA H4' H 1 4.411 0.001 . 1 . . . . A 7 DA H4' . 34328 1 103 . 1 1 7 7 DA H5' H 1 4.050 0.001 . 2 . . . . A 7 DA H5' . 34328 1 104 . 1 1 7 7 DA H5'' H 1 4.155 0.000 . 2 . . . . A 7 DA H5'' . 34328 1 105 . 1 1 7 7 DA H8 H 1 8.162 0.001 . 1 . . . . A 7 DA H8 . 34328 1 106 . 1 1 7 7 DA C1' C 13 82.251 0.000 . 1 . . . . A 7 DA C1' . 34328 1 107 . 1 1 7 7 DA C2 C 13 151.942 0.000 . 1 . . . . A 7 DA C2 . 34328 1 108 . 1 1 7 7 DA C2' C 13 37.301 0.000 . 1 . . . . A 7 DA C2' . 34328 1 109 . 1 1 7 7 DA C3' C 13 77.029 0.000 . 1 . . . . A 7 DA C3' . 34328 1 110 . 1 1 7 7 DA C4' C 13 84.789 0.000 . 1 . . . . A 7 DA C4' . 34328 1 111 . 1 1 7 7 DA C5' C 13 65.587 0.000 . 1 . . . . A 7 DA C5' . 34328 1 112 . 1 1 7 7 DA C8 C 13 139.043 0.000 . 1 . . . . A 7 DA C8 . 34328 1 113 . 1 1 7 7 DA P P 31 -1.257 0.000 . 1 . . . . A 7 DA P . 34328 1 114 . 1 1 8 8 DZ H1' H 1 4.435 0.001 . 1 . . . . A 8 DZ H1' . 34328 1 115 . 1 1 8 8 DZ H2' H 1 1.888 0.001 . 1 . . . . A 8 DZ H2' . 34328 1 116 . 1 1 8 8 DZ H2'' H 1 2.252 0.001 . 1 . . . . A 8 DZ H2'' . 34328 1 117 . 1 1 8 8 DZ H3' H 1 4.630 0.001 . 1 . . . . A 8 DZ H3' . 34328 1 118 . 1 1 8 8 DZ H4 H 1 7.738 0.001 . 1 . . . . A 8 DZ H4 . 34328 1 119 . 1 1 8 8 DZ H4' H 1 4.145 0.001 . 1 . . . . A 8 DZ H4' . 34328 1 120 . 1 1 8 8 DZ C1' C 13 72.198 0.000 . 1 . . . . A 8 DZ C1' . 34328 1 121 . 1 1 8 8 DZ C2' C 13 38.890 0.000 . 1 . . . . A 8 DZ C2' . 34328 1 122 . 1 1 8 8 DZ C3' C 13 75.332 0.000 . 1 . . . . A 8 DZ C3' . 34328 1 123 . 1 1 8 8 DZ C4' C 13 83.033 0.000 . 1 . . . . A 8 DZ C4' . 34328 1 124 . 1 1 8 8 DZ C6 C 13 132.415 0.000 . 1 . . . . A 8 DZ C6 . 34328 1 125 . 1 1 8 8 DZ P P 31 -1.201 0.000 . 1 . . . . A 8 DZ P . 34328 1 126 . 1 1 9 9 DA H1' H 1 6.167 0.001 . 1 . . . . A 9 DA H1' . 34328 1 127 . 1 1 9 9 DA H2 H 1 7.582 0.001 . 1 . . . . A 9 DA H2 . 34328 1 128 . 1 1 9 9 DA H2' H 1 2.584 0.001 . 1 . . . . A 9 DA H2' . 34328 1 129 . 1 1 9 9 DA H2'' H 1 2.882 0.000 . 1 . . . . A 9 DA H2'' . 34328 1 130 . 1 1 9 9 DA H3' H 1 4.948 0.001 . 1 . . . . A 9 DA H3' . 34328 1 131 . 1 1 9 9 DA H4' H 1 4.369 0.001 . 1 . . . . A 9 DA H4' . 34328 1 132 . 1 1 9 9 DA H8 H 1 8.154 0.001 . 1 . . . . A 9 DA H8 . 34328 1 133 . 1 1 9 9 DA C1' C 13 82.735 0.000 . 1 . . . . A 9 DA C1' . 34328 1 134 . 1 1 9 9 DA C2 C 13 151.438 0.000 . 1 . . . . A 9 DA C2 . 34328 1 135 . 1 1 9 9 DA C2' C 13 38.621 0.000 . 1 . . . . A 9 DA C2' . 34328 1 136 . 1 1 9 9 DA C3' C 13 76.090 0.000 . 1 . . . . A 9 DA C3' . 34328 1 137 . 1 1 9 9 DA C4' C 13 84.598 0.000 . 1 . . . . A 9 DA C4' . 34328 1 138 . 1 1 9 9 DA C8 C 13 139.161 0.000 . 1 . . . . A 9 DA C8 . 34328 1 139 . 1 1 9 9 DA P P 31 -0.801 0.000 . 1 . . . . A 9 DA P . 34328 1 140 . 1 1 10 10 DT H1' H 1 5.944 0.001 . 1 . . . . A 10 DT H1' . 34328 1 141 . 1 1 10 10 DT H2' H 1 2.013 0.001 . 1 . . . . A 10 DT H2' . 34328 1 142 . 1 1 10 10 DT H2'' H 1 2.429 0.000 . 1 . . . . A 10 DT H2'' . 34328 1 143 . 1 1 10 10 DT H3' H 1 4.848 0.001 . 1 . . . . A 10 DT H3' . 34328 1 144 . 1 1 10 10 DT H4' H 1 4.180 0.001 . 1 . . . . A 10 DT H4' . 34328 1 145 . 1 1 10 10 DT H6 H 1 7.207 0.001 . 1 . . . . A 10 DT H6 . 34328 1 146 . 1 1 10 10 DT H71 H 1 1.328 0.001 . 1 . . . . A 10 DT H7 . 34328 1 147 . 1 1 10 10 DT H72 H 1 1.328 0.001 . 1 . . . . A 10 DT H7 . 34328 1 148 . 1 1 10 10 DT H73 H 1 1.328 0.001 . 1 . . . . A 10 DT H7 . 34328 1 149 . 1 1 10 10 DT C1' C 13 82.491 0.000 . 1 . . . . A 10 DT C1' . 34328 1 150 . 1 1 10 10 DT C2' C 13 36.636 0.000 . 1 . . . . A 10 DT C2' . 34328 1 151 . 1 1 10 10 DT C3' C 13 74.071 0.000 . 1 . . . . A 10 DT C3' . 34328 1 152 . 1 1 10 10 DT C4' C 13 82.623 0.000 . 1 . . . . A 10 DT C4' . 34328 1 153 . 1 1 10 10 DT C6 C 13 135.889 0.000 . 1 . . . . A 10 DT C6 . 34328 1 154 . 1 1 10 10 DT C7 C 13 11.294 0.000 . 1 . . . . A 10 DT C7 . 34328 1 155 . 1 1 10 10 DT P P 31 -1.497 0.000 . 1 . . . . A 10 DT P . 34328 1 156 . 1 1 11 11 DC H1' H 1 5.737 0.001 . 1 . . . . A 11 DC H1' . 34328 1 157 . 1 1 11 11 DC H2' H 1 2.012 0.000 . 1 . . . . A 11 DC H2' . 34328 1 158 . 1 1 11 11 DC H2'' H 1 2.380 0.000 . 1 . . . . A 11 DC H2'' . 34328 1 159 . 1 1 11 11 DC H3' H 1 4.844 0.001 . 1 . . . . A 11 DC H3' . 34328 1 160 . 1 1 11 11 DC H4' H 1 4.130 0.001 . 1 . . . . A 11 DC H4' . 34328 1 161 . 1 1 11 11 DC H5 H 1 5.651 0.001 . 1 . . . . A 11 DC H5 . 34328 1 162 . 1 1 11 11 DC H6 H 1 7.472 0.001 . 1 . . . . A 11 DC H6 . 34328 1 163 . 1 1 11 11 DC C1' C 13 83.821 0.000 . 1 . . . . A 11 DC C1' . 34328 1 164 . 1 1 11 11 DC C2' C 13 36.583 0.000 . 1 . . . . A 11 DC C2' . 34328 1 165 . 1 1 11 11 DC C3' C 13 74.193 0.000 . 1 . . . . A 11 DC C3' . 34328 1 166 . 1 1 11 11 DC C4' C 13 82.813 0.000 . 1 . . . . A 11 DC C4' . 34328 1 167 . 1 1 11 11 DC C6 C 13 141.107 0.000 . 1 . . . . A 11 DC C6 . 34328 1 168 . 1 1 11 11 DC P P 31 -1.258 0.000 . 1 . . . . A 11 DC P . 34328 1 169 . 1 1 12 12 DG H1' H 1 6.168 0.001 . 1 . . . . A 12 DG H1' . 34328 1 170 . 1 1 12 12 DG H2' H 1 2.622 0.001 . 1 . . . . A 12 DG H2' . 34328 1 171 . 1 1 12 12 DG H2'' H 1 2.378 0.001 . 1 . . . . A 12 DG H2'' . 34328 1 172 . 1 1 12 12 DG H3' H 1 4.688 0.001 . 1 . . . . A 12 DG H3' . 34328 1 173 . 1 1 12 12 DG H4' H 1 4.193 0.001 . 1 . . . . A 12 DG H4' . 34328 1 174 . 1 1 12 12 DG H5'' H 1 4.092 0.000 . 2 . . . . A 12 DG H5'' . 34328 1 175 . 1 1 12 12 DG H8 H 1 7.947 0.001 . 1 . . . . A 12 DG H8 . 34328 1 176 . 1 1 12 12 DG C1' C 13 82.075 0.000 . 1 . . . . A 12 DG C1' . 34328 1 177 . 1 1 12 12 DG C2' C 13 39.159 0.000 . 1 . . . . A 12 DG C2' . 34328 1 178 . 1 1 12 12 DG C3' C 13 70.795 0.000 . 1 . . . . A 12 DG C3' . 34328 1 179 . 1 1 12 12 DG C4' C 13 85.287 0.000 . 1 . . . . A 12 DG C4' . 34328 1 180 . 1 1 12 12 DG C8 C 13 136.554 0.000 . 1 . . . . A 12 DG C8 . 34328 1 181 . 1 1 12 12 DG P P 31 -0.893 0.000 . 1 . . . . A 12 DG P . 34328 1 stop_ save_