data_30823 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30823 _Entry.Title ; 1,N6-ethenoadnine (E) in dsDNA sequence (5'-CGCGEATTCGCG-3') ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-01 _Entry.Accession_date 2020-12-01 _Entry.Last_release_date 2021-01-04 _Entry.Original_release_date 2021-01-04 _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 G. Meints G. A. . . 30823 2 K. Ljunggren K. D. . . 30823 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30823 'DNA repair' . 30823 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30823 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 85 30823 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 . . 2021-12-10 . original BMRB . 30823 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7KWR 'BMRB Entry Tracking System' 30823 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30823 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33689312 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Single-Base Lesions and Mismatches Alter the Backbone Conformational Dynamics in DNA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 60 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 873 _Citation.Page_last 885 _Citation.Year 2021 _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 M Westwood M. N. . . 30823 1 2 K Ljunggren K. D. . . 30823 1 3 Benjamin Boyd B. . . . 30823 1 4 Jaclyn Becker J. . . . 30823 1 5 Tammy Dwyer T. J. . . 30823 1 6 Gary Meints G. A. . . 30823 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30823 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*(DCZ)P*GP*CP*GP*(EDA)P*AP*TP*TP*CP*GP*CP*G)-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 . . . . . . 30823 1 2 unit_2 1 $entity_1 B B yes . . . . . . 30823 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30823 _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 ; XGCGAATTCGCG ; _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 3607.433 _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 . DCZ . 30823 1 2 . DG . 30823 1 3 . DC . 30823 1 4 . DG . 30823 1 5 . EDA . 30823 1 6 . DA . 30823 1 7 . DT . 30823 1 8 . DT . 30823 1 9 . DC . 30823 1 10 . DG . 30823 1 11 . DC . 30823 1 12 . DG . 30823 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 . DCZ 1 1 30823 1 . DG 2 2 30823 1 . DC 3 3 30823 1 . DG 4 4 30823 1 . EDA 5 5 30823 1 . DA 6 6 30823 1 . DT 7 7 30823 1 . DT 8 8 30823 1 . DC 9 9 30823 1 . DG 10 10 30823 1 . DC 11 11 30823 1 . DG 12 12 30823 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 30823 _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 . . . . . . . . . . . . . 30823 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 30823 _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' . . . . . . . . . . . . . . . . 30823 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DCZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DCZ _Chem_comp.Entry_ID 30823 _Chem_comp.ID DCZ _Chem_comp.Provenance PDB _Chem_comp.Name 2'-DEOXYCYTIDINE _Chem_comp.Type 'DNA OH 5 PRIME TERMINUS' _Chem_comp.BMRB_code DCZ _Chem_comp.PDB_code DCZ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-07-13 _Chem_comp.Modified_date 2017-07-13 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DCZ _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 16 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,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 'C9 H13 N3 O4' _Chem_comp.Formula_weight 227.217 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1J90 _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(=NC2=O)N)CO)O SMILES 'OpenEye OEToolkits' 1.5.0 30823 DCZ C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30823 DCZ CKTSBUTUHBMZGZ-SHYZEUOFSA-N InChIKey InChI 1.03 30823 DCZ InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 InChI InChI 1.03 30823 DCZ NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2 SMILES_CANONICAL CACTVS 3.341 30823 DCZ NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2 SMILES CACTVS 3.341 30823 DCZ O=C1N=C(N)C=CN1C2OC(C(O)C2)CO SMILES ACDLabs 10.04 30823 DCZ 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'-deoxycytidine 'SYSTEMATIC NAME' ACDLabs 10.04 30823 DCZ 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30823 DCZ 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 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 61.282 . 17.906 . 9.670 . -0.234 -0.603 1.003 1 . 30823 DCZ C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 62.091 . 16.913 . 9.251 . 0.076 0.676 1.279 2 . 30823 DCZ N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 62.616 . 16.046 . 10.117 . 0.313 1.072 2.528 3 . 30823 DCZ C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 62.361 . 16.147 . 11.420 . 0.248 0.212 3.535 4 . 30823 DCZ C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 61.535 . 17.158 . 11.880 . -0.068 -1.137 3.279 5 . 30823 DCZ C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 60.994 . 18.047 . 10.964 . -0.312 -1.523 2.005 6 . 30823 DCZ O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 62.369 . 16.787 . 7.960 . 0.142 1.487 0.370 7 . 30823 DCZ N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . 62.918 . 15.232 . 12.316 . 0.495 0.632 4.822 8 . 30823 DCZ C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 60.738 . 18.841 . 8.689 . -0.489 -1.009 -0.381 9 . 30823 DCZ C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 59.292 . 18.529 . 8.349 . -1.673 -0.205 -0.952 10 . 30823 DCZ C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 58.782 . 19.899 . 7.967 . -1.082 0.514 -2.188 11 . 30823 DCZ C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 59.557 . 20.858 . 8.862 . 0.165 -0.350 -2.502 12 . 30823 DCZ O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 60.774 . 20.186 . 9.192 . 0.659 -0.720 -1.195 13 . 30823 DCZ O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 59.153 . 20.114 . 6.618 . -2.004 0.494 -3.280 14 . 30823 DCZ C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 58.772 . 21.107 . 10.125 . 1.209 0.466 -3.266 15 . 30823 DCZ O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 57.622 . 21.779 . 10.066 . 2.346 -0.352 -3.542 16 . 30823 DCZ H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 61.312 . 17.253 . 12.956 . -0.125 -1.850 4.089 17 . 30823 DCZ H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 60.329 . 18.873 . 11.267 . -0.562 -2.551 1.784 18 . 30823 DCZ HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 no no . . . . 62.722 . 15.309 . 13.314 . 0.718 1.560 4.994 19 . 30823 DCZ HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 no no . . . . 63.929 . 15.228 . 12.185 . 0.444 0.001 5.556 20 . 30823 DCZ H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 61.372 . 18.737 . 7.777 . -0.712 -2.075 -0.419 21 . 30823 DCZ H2'1 H2'1 H2'1 1H2* . H . . N 0 . . . 0 no no . . . . 59.141 . 17.731 . 7.584 . -2.480 -0.875 -1.250 22 . 30823 DCZ H2'2 H2'2 H2'2 2H2* . H . . N 0 . . . 0 no no . . . . 58.713 . 18.008 . 9.147 . -2.030 0.520 -0.222 23 . 30823 DCZ H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 57.679 . 20.023 . 8.079 . -0.795 1.536 -1.943 24 . 30823 DCZ H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 59.742 . 21.835 . 8.358 . -0.115 -1.238 -3.069 25 . 30823 DCZ HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 58.832 . 20.975 . 6.377 . -2.793 0.970 -2.987 26 . 30823 DCZ H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 58.585 . 20.128 . 10.625 . 0.779 0.819 -4.203 27 . 30823 DCZ H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 59.438 . 21.609 . 10.863 . 1.514 1.321 -2.662 28 . 30823 DCZ HO51 HO51 HO51 1HO5 . H . . N 0 . . . 0 no no . . . . 57.127 . 21.935 . 10.861 . 2.978 0.199 -4.022 29 . 30823 DCZ 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 N1 C2 no N 1 . 30823 DCZ 2 . SING N1 C6 no N 2 . 30823 DCZ 3 . SING N1 C1' no N 3 . 30823 DCZ 4 . SING C2 N3 no N 4 . 30823 DCZ 5 . DOUB C2 O2 no N 5 . 30823 DCZ 6 . DOUB N3 C4 no N 6 . 30823 DCZ 7 . SING C4 C5 no N 7 . 30823 DCZ 8 . SING C4 N4 no N 8 . 30823 DCZ 9 . DOUB C5 C6 no N 9 . 30823 DCZ 10 . SING C5 H5 no N 10 . 30823 DCZ 11 . SING C6 H6 no N 11 . 30823 DCZ 12 . SING N4 HN41 no N 12 . 30823 DCZ 13 . SING N4 HN42 no N 13 . 30823 DCZ 14 . SING C1' C2' no N 14 . 30823 DCZ 15 . SING C1' O4' no N 15 . 30823 DCZ 16 . SING C1' H1' no N 16 . 30823 DCZ 17 . SING C2' C3' no N 17 . 30823 DCZ 18 . SING C2' H2'1 no N 18 . 30823 DCZ 19 . SING C2' H2'2 no N 19 . 30823 DCZ 20 . SING C3' C4' no N 20 . 30823 DCZ 21 . SING C3' O3' no N 21 . 30823 DCZ 22 . SING C3' H3' no N 22 . 30823 DCZ 23 . SING C4' O4' no N 23 . 30823 DCZ 24 . SING C4' C5' no N 24 . 30823 DCZ 25 . SING C4' H4' no N 25 . 30823 DCZ 26 . SING O3' HO3' no N 26 . 30823 DCZ 27 . SING C5' O5' no N 27 . 30823 DCZ 28 . SING C5' H5'1 no N 28 . 30823 DCZ 29 . SING C5' H5'2 no N 29 . 30823 DCZ 30 . SING O5' HO51 no N 30 . 30823 DCZ stop_ save_ save_chem_comp_EDA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EDA _Chem_comp.Entry_ID 30823 _Chem_comp.ID EDA _Chem_comp.Provenance PDB _Chem_comp.Name 3-[2-DEOXY-RIBOFURANOSYL]-3H-1,3,4,5A,8-PENTAAZA-AS-INDACENE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code EDA _Chem_comp.PDB_code EDA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code EDA _Chem_comp.Number_atoms_all 38 _Chem_comp.Number_atoms_nh 24 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C12H14N5O6P/c18-7-3-9(23-8(7)4-22-24(19,20)21)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18H,3-4H2,(H2,19,20,21)/t7-,8+,9+/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 DA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H14 N5 O6 P' _Chem_comp.Formula_weight 355.243 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1F4R _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 CACCSKNYAUKFAV-DJLDLDEBSA-N InChIKey InChI 1.03 30823 EDA ; InChI=1S/C12H14N5O6P/c18-7-3-9(23-8(7)4-22-24(19,20)21)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18H,3-4H2,(H2,19,20,21)/t7-,8+,9+/m0/s1 ; InChI InChI 1.03 30823 EDA O=P(O)(O)OCC4OC(n3cnc1c3ncn2ccnc12)CC4O SMILES ACDLabs 10.04 30823 EDA O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c4nccn4cnc23 SMILES_CANONICAL CACTVS 3.341 30823 EDA O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c4nccn4cnc23 SMILES CACTVS 3.341 30823 EDA c1cn2cnc3c(c2n1)ncn3C4CC(C(O4)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 30823 EDA c1cn2cnc3c(c2n1)ncn3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30823 EDA 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)-3H-imidazo[2,1-i]purine 'SYSTEMATIC NAME' ACDLabs 10.04 30823 EDA '[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30823 EDA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P P P P . P . . N 0 . . . 1 no no . . . . -20.996 . 34.441 . 9.329 . -1.287 0.172 -3.612 1 . 30823 EDA OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . -21.229 . 35.062 . 8.002 . -2.140 -0.746 -2.825 2 . 30823 EDA OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . -21.983 . 34.648 . 10.413 . -2.177 1.400 -4.152 3 . 30823 EDA OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . -20.856 . 32.856 . 9.166 . -0.653 -0.621 -4.861 4 . 30823 EDA O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -19.565 . 34.890 . 9.869 . -0.103 0.737 -2.678 5 . 30823 EDA N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -19.431 . 38.015 . 10.521 . 1.807 0.901 2.160 6 . 30823 EDA C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -20.195 . 38.705 . 11.443 . 0.822 0.164 2.328 7 . 30823 EDA N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . -19.833 . 39.053 . 12.698 . 0.676 -1.172 2.275 8 . 30823 EDA C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -20.795 . 39.725 . 13.331 . -0.400 -1.784 2.668 9 . 30823 EDA N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . -22.018 . 40.061 . 12.826 . -1.467 -1.048 3.164 10 . 30823 EDA C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -22.373 . 39.699 . 11.548 . -1.551 0.310 2.798 11 . 30823 EDA C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . -23.164 . 40.750 . 13.272 . -2.562 -1.569 3.022 12 . 30823 EDA C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . -24.054 . 40.731 . 12.245 . -3.470 -0.607 2.818 13 . 30823 EDA N6 N6 N6 N6 . N . . N 0 . . . 1 yes no . . . . -23.579 . 40.062 . 11.115 . -2.817 0.589 2.763 14 . 30823 EDA C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -21.404 . 38.972 . 10.821 . -0.270 0.975 2.596 15 . 30823 EDA N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -21.436 . 38.456 . 9.522 . 0.161 2.267 2.586 16 . 30823 EDA C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -20.242 . 37.909 . 9.401 . 1.429 2.235 2.322 17 . 30823 EDA C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . -17.949 . 36.407 . 11.737 . 2.943 -0.710 0.664 18 . 30823 EDA C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -18.368 . 34.657 . 9.114 . 0.646 -0.394 -2.233 19 . 30823 EDA C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -17.261 . 35.558 . 9.621 . 1.793 0.075 -1.336 20 . 30823 EDA O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -17.694 . 36.923 . 9.440 . 1.274 0.751 -0.167 21 . 30823 EDA C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -18.070 . 37.501 . 10.683 . 2.340 0.705 0.805 22 . 30823 EDA C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -16.988 . 35.410 . 11.116 . 2.576 -1.132 -0.775 23 . 30823 EDA O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -15.637 . 35.766 . 11.427 . 3.757 -1.365 -1.545 24 . 30823 EDA HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . -21.833 . 34.250 . 11.262 . -2.873 1.019 -4.705 25 . 30823 EDA HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . -20.706 . 32.458 . 10.015 . -0.106 0.011 -5.346 26 . 30823 EDA H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -20.558 . 40.030 . 14.364 . -0.464 -2.861 2.609 27 . 30823 EDA H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -23.334 . 41.222 . 14.254 . -2.765 -2.629 3.057 28 . 30823 EDA H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -25.047 . 41.204 . 12.320 . -4.536 -0.753 2.715 29 . 30823 EDA H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -19.951 . 37.413 . 8.459 . 2.080 3.093 2.240 30 . 30823 EDA H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . -17.644 . 36.772 . 12.745 . 2.494 -1.390 1.388 31 . 30823 EDA H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . -18.922 . 35.968 . 12.058 . 4.025 -0.678 0.789 32 . 30823 EDA H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . -18.070 . 33.582 . 9.119 . 1.052 -0.923 -3.095 33 . 30823 EDA H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . -18.534 . 34.772 . 8.017 . -0.004 -1.063 -1.670 34 . 30823 EDA H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -16.338 . 35.283 . 9.058 . 2.462 0.734 -1.890 35 . 30823 EDA H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -17.425 . 38.351 . 11.005 . 3.092 1.461 0.581 36 . 30823 EDA H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -17.125 . 34.366 . 11.483 . 1.948 -2.023 -0.763 37 . 30823 EDA HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . -15.035 . 35.141 . 11.038 . 4.219 -2.107 -1.132 38 . 30823 EDA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB P OP1 no N 1 . 30823 EDA 2 . SING P OP2 no N 2 . 30823 EDA 3 . SING P OP3 no N 3 . 30823 EDA 4 . SING P O5' no N 4 . 30823 EDA 5 . SING OP2 HOP2 no N 5 . 30823 EDA 6 . SING OP3 HOP3 no N 6 . 30823 EDA 7 . SING O5' C5' no N 7 . 30823 EDA 8 . SING N9 C4 yes N 8 . 30823 EDA 9 . SING N9 C8 yes N 9 . 30823 EDA 10 . SING N9 C1' no N 10 . 30823 EDA 11 . SING C4 N3 yes N 11 . 30823 EDA 12 . DOUB C4 C5 yes N 12 . 30823 EDA 13 . DOUB N3 C2 yes N 13 . 30823 EDA 14 . SING C2 N1 yes N 14 . 30823 EDA 15 . SING C2 H2 no N 15 . 30823 EDA 16 . SING N1 C6 yes N 16 . 30823 EDA 17 . SING N1 C10 yes N 17 . 30823 EDA 18 . DOUB C6 N6 yes N 18 . 30823 EDA 19 . SING C6 C5 yes N 19 . 30823 EDA 20 . DOUB C10 C11 yes N 20 . 30823 EDA 21 . SING C10 H10 no N 21 . 30823 EDA 22 . SING C11 N6 yes N 22 . 30823 EDA 23 . SING C11 H11 no N 23 . 30823 EDA 24 . SING C5 N7 yes N 24 . 30823 EDA 25 . DOUB N7 C8 yes N 25 . 30823 EDA 26 . SING C8 H8 no N 26 . 30823 EDA 27 . SING C2' C1' no N 27 . 30823 EDA 28 . SING C2' C3' no N 28 . 30823 EDA 29 . SING C2' H2' no N 29 . 30823 EDA 30 . SING C2' H2'' no N 30 . 30823 EDA 31 . SING C5' C4' no N 31 . 30823 EDA 32 . SING C5' H5' no N 32 . 30823 EDA 33 . SING C5' H5'' no N 33 . 30823 EDA 34 . SING C4' O4' no N 34 . 30823 EDA 35 . SING C4' C3' no N 35 . 30823 EDA 36 . SING C4' H4' no N 36 . 30823 EDA 37 . SING O4' C1' no N 37 . 30823 EDA 38 . SING C1' H1' no N 38 . 30823 EDA 39 . SING C3' O3' no N 39 . 30823 EDA 40 . SING C3' H3' no N 40 . 30823 EDA 41 . SING O3' HO3' no N 41 . 30823 EDA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30823 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM 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 DNA 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM 0.2 . . . 30823 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30823 _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' 25 0.5 mM 30823 1 pH 7.4 . pD 30823 1 pressure 1 . atm 30823 1 temperature 283 0.2 K 30823 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30823 _Software.ID 1 _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' . . 30823 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30823 1 'structure calculation' . 30823 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30823 _Software.ID 2 _Software.Type . _Software.Name Felix _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 30823 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30823 2 'peak picking' . 30823 2 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 30823 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details MSU _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30823 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details USD _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 30823 _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 Varian INOVA . 400 . . . 30823 1 2 NMR_spectrometer_2 Varian INOVA . 500 . . . 30823 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 30823 _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 NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30823 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 30823 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details ; Used Gottlieb paper for temperature dependent HDO signal. Gottlieb, H. E., Kotlar, V., and Nudelman, A. (1997) NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities. J. Org. Chem. 62, 7512-7515. ; 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 'Deuterium Oxide' protons . . . . ppm 4.94 internal direct 1.0 . . . . . 30823 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 30823 _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' . . . 30823 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 DCZ H1' H 1 5.77 0.02 . 1 . . . . A 1 DCZ H1' . 30823 1 2 . 1 . 1 1 1 DCZ H2' H 1 2.04 0.02 . . . . . . A 1 DCZ H2'1 . 30823 1 3 . 1 . 1 1 1 DCZ H2'' H 1 2.45 0.02 . . . . . . A 1 DCZ H2'2 . 30823 1 4 . 1 . 1 1 1 DCZ H3' H 1 4.74 0.02 . 1 . . . . A 1 DCZ H3' . 30823 1 5 . 1 . 1 1 1 DCZ H4' H 1 4.08 0.02 . 1 . . . . A 1 DCZ H4' . 30823 1 6 . 1 . 1 1 1 DCZ H5 H 1 5.96 0.02 . 1 . . . . A 1 DCZ H5 . 30823 1 7 . 1 . 1 1 1 DCZ H6 H 1 7.68 0.02 . 1 . . . . A 1 DCZ H6 . 30823 1 8 . 1 . 1 2 2 DG H1' H 1 5.91 0.02 . 1 . . . . A 2 DG H1' . 30823 1 9 . 1 . 1 2 2 DG H2' H 1 2.66 0.02 . . . . . . A 2 DG H2' . 30823 1 10 . 1 . 1 2 2 DG H2'' H 1 2.73 0.02 . . . . . . A 2 DG H2'' . 30823 1 11 . 1 . 1 2 2 DG H3' H 1 4.99 0.02 . 1 . . . . A 2 DG H3' . 30823 1 12 . 1 . 1 2 2 DG H4' H 1 4.35 0.02 . 1 . . . . A 2 DG H4' . 30823 1 13 . 1 . 1 2 2 DG H8 H 1 7.99 0.02 . 1 . . . . A 2 DG H8 . 30823 1 14 . 1 . 1 3 3 DC H1' H 1 5.63 0.02 . 1 . . . . A 3 DC H1' . 30823 1 15 . 1 . 1 3 3 DC H2' H 1 1.64 0.02 . . . . . . A 3 DC H2' . 30823 1 16 . 1 . 1 3 3 DC H2'' H 1 2.12 0.02 . . . . . . A 3 DC H2'' . 30823 1 17 . 1 . 1 3 3 DC H3' H 1 4.78 0.02 . 1 . . . . A 3 DC H3' . 30823 1 18 . 1 . 1 3 3 DC H4' H 1 4.10 0.02 . 1 . . . . A 3 DC H4' . 30823 1 19 . 1 . 1 3 3 DC H5 H 1 5.43 0.02 . 1 . . . . A 3 DC H5 . 30823 1 20 . 1 . 1 3 3 DC H6 H 1 7.23 0.02 . 1 . . . . A 3 DC H6 . 30823 1 21 . 1 . 1 4 4 DG H1' H 1 5.34 0.02 . 1 . . . . A 4 DG H1' . 30823 1 22 . 1 . 1 4 4 DG H2' H 1 2.56 0.02 . . . . . . A 4 DG H2' . 30823 1 23 . 1 . 1 4 4 DG H2'' H 1 2.56 0.02 . . . . . . A 4 DG H2'' . 30823 1 24 . 1 . 1 4 4 DG H3' H 1 4.93 0.02 . 1 . . . . A 4 DG H3' . 30823 1 25 . 1 . 1 4 4 DG H4' H 1 4.29 0.02 . 4 . . . . A 4 DG H4' . 30823 1 26 . 1 . 1 4 4 DG H8 H 1 7.71 0.02 . 1 . . . . A 4 DG H8 . 30823 1 27 . 1 . 1 5 5 EDA H1' H 1 6.18 0.02 . 1 . . . . A 5 EDA H1' . 30823 1 28 . 1 . 1 5 5 EDA H2 H 1 8.62 0.02 . 1 . . . . A 5 EDA H2 . 30823 1 29 . 1 . 1 5 5 EDA H2' H 1 2.57 0.02 . . . . . . A 5 EDA H2' . 30823 1 30 . 1 . 1 5 5 EDA H2'' H 1 2.78 0.02 . . . . . . A 5 EDA H2'' . 30823 1 31 . 1 . 1 5 5 EDA H3' H 1 5.00 0.02 . 1 . . . . A 5 EDA H3' . 30823 1 32 . 1 . 1 5 5 EDA H4' H 1 4.45 0.02 . 1 . . . . A 5 EDA H4' . 30823 1 33 . 1 . 1 5 5 EDA H8 H 1 8.17 0.02 . 1 . . . . A 5 EDA H8 . 30823 1 34 . 1 . 1 5 5 EDA H10 H 1 7.53 0.02 . 1 . . . . A 5 EDA H10 . 30823 1 35 . 1 . 1 5 5 EDA H11 H 1 7.29 0.02 . 1 . . . . A 5 EDA H11 . 30823 1 36 . 1 . 1 6 6 DA H1' H 1 6.07 0.02 . 1 . . . . A 6 DA H1' . 30823 1 37 . 1 . 1 6 6 DA H2' H 1 2.59 0.02 . . . . . . A 6 DA H2' . 30823 1 38 . 1 . 1 6 6 DA H2'' H 1 2.69 0.02 . . . . . . A 6 DA H2'' . 30823 1 39 . 1 . 1 6 6 DA H3' H 1 4.90 0.02 . 1 . . . . A 6 DA H3' . 30823 1 40 . 1 . 1 6 6 DA H4' H 1 4.37 0.02 . 1 . . . . A 6 DA H4' . 30823 1 41 . 1 . 1 6 6 DA H8 H 1 8.22 0.02 . 1 . . . . A 6 DA H8 . 30823 1 42 . 1 . 1 7 7 DT H1' H 1 5.65 0.02 . 1 . . . . A 7 DT H1' . 30823 1 43 . 1 . 1 7 7 DT H2' H 1 2.01 0.02 . . . . . . A 7 DT H2' . 30823 1 44 . 1 . 1 7 7 DT H2'' H 1 2.21 0.02 . . . . . . A 7 DT H2'' . 30823 1 45 . 1 . 1 7 7 DT H3' H 1 4.74 0.02 . 1 . . . . A 7 DT H3' . 30823 1 46 . 1 . 1 7 7 DT H4' H 1 4.24 0.02 . 1 . . . . A 7 DT H4' . 30823 1 47 . 1 . 1 7 7 DT H6 H 1 7.15 0.02 . 1 . . . . A 7 DT H6 . 30823 1 48 . 1 . 1 7 7 DT H71 H 1 1.46 0.02 . 1 . . . . A 7 DT H71 . 30823 1 49 . 1 . 1 7 7 DT H72 H 1 1.46 0.02 . 1 . . . . A 7 DT H71 . 30823 1 50 . 1 . 1 7 7 DT H73 H 1 1.46 0.02 . 1 . . . . A 7 DT H71 . 30823 1 51 . 1 . 1 8 8 DT H1' H 1 6.35 0.02 . 1 . . . . A 8 DT H1' . 30823 1 52 . 1 . 1 8 8 DT H2' H 1 2.37 0.02 . . . . . . A 8 DT H2' . 30823 1 53 . 1 . 1 8 8 DT H2'' H 1 2.52 0.02 . . . . . . A 8 DT H2'' . 30823 1 54 . 1 . 1 8 8 DT H3' H 1 4.87 0.02 . 1 . . . . A 8 DT H3' . 30823 1 55 . 1 . 1 8 8 DT H4' H 1 4.39 0.02 . 1 . . . . A 8 DT H4' . 30823 1 56 . 1 . 1 8 8 DT H6 H 1 7.65 0.02 . 1 . . . . A 8 DT H6 . 30823 1 57 . 1 . 1 8 8 DT H71 H 1 1.84 0.02 . 1 . . . . A 8 DT H71 . 30823 1 58 . 1 . 1 8 8 DT H72 H 1 1.84 0.02 . 1 . . . . A 8 DT H71 . 30823 1 59 . 1 . 1 8 8 DT H73 H 1 1.84 0.02 . 1 . . . . A 8 DT H71 . 30823 1 60 . 1 . 1 9 9 DC H1' H 1 5.76 0.02 . 1 . . . . A 9 DC H1' . 30823 1 61 . 1 . 1 9 9 DC H2' H 1 2.31 0.02 . . . . . . A 9 DC H2' . 30823 1 62 . 1 . 1 9 9 DC H2'' H 1 2.54 0.02 . . . . . . A 9 DC H2'' . 30823 1 63 . 1 . 1 9 9 DC H3' H 1 4.86 0.02 . 1 . . . . A 9 DC H3' . 30823 1 64 . 1 . 1 9 9 DC H4' H 1 4.29 0.02 . 1 . . . . A 9 DC H4' . 30823 1 65 . 1 . 1 9 9 DC H5 H 1 6.09 0.02 . 1 . . . . A 9 DC H5 . 30823 1 66 . 1 . 1 9 9 DC H6 H 1 7.72 0.02 . 1 . . . . A 9 DC H6 . 30823 1 67 . 1 . 1 10 10 DG H1' H 1 5.93 0.02 . 1 . . . . A 10 DG H1' . 30823 1 68 . 1 . 1 10 10 DG H2' H 1 2.65 0.02 . . . . . . A 10 DG H2' . 30823 1 69 . 1 . 1 10 10 DG H2'' H 1 2.74 0.02 . . . . . . A 10 DG H2'' . 30823 1 70 . 1 . 1 10 10 DG H3' H 1 5.02 0.02 . 1 . . . . A 10 DG H3' . 30823 1 71 . 1 . 1 10 10 DG H4' H 1 4.40 0.02 . 1 . . . . A 10 DG H4' . 30823 1 72 . 1 . 1 10 10 DG H8 H 1 7.98 0.02 . 1 . . . . A 10 DG H8 . 30823 1 73 . 1 . 1 11 11 DC H1' H 1 5.80 0.02 . 1 . . . . A 11 DC H1' . 30823 1 74 . 1 . 1 11 11 DC H2' H 1 1.96 0.02 . . . . . . A 11 DC H2' . 30823 1 75 . 1 . 1 11 11 DC H2'' H 1 2.38 0.02 . . . . . . A 11 DC H2'' . 30823 1 76 . 1 . 1 11 11 DC H3' H 1 4.85 0.02 . 1 . . . . A 11 DC H3' . 30823 1 77 . 1 . 1 11 11 DC H4' H 1 4.18 0.02 . 1 . . . . A 11 DC H4' . 30823 1 78 . 1 . 1 11 11 DC H5 H 1 5.50 0.02 . 1 . . . . A 11 DC H5 . 30823 1 79 . 1 . 1 11 11 DC H6 H 1 7.39 0.02 . 1 . . . . A 11 DC H6 . 30823 1 80 . 1 . 1 12 12 DG H1' H 1 6.19 0.02 . 1 . . . . A 12 DG H1' . 30823 1 81 . 1 . 1 12 12 DG H2' H 1 2.39 0.02 . . . . . . A 12 DG H2' . 30823 1 82 . 1 . 1 12 12 DG H2'' H 1 2.66 0.02 . . . . . . A 12 DG H2'' . 30823 1 83 . 1 . 1 12 12 DG H3' H 1 4.69 0.02 . 1 . . . . A 12 DG H3' . 30823 1 84 . 1 . 1 12 12 DG H4' H 1 4.20 0.02 . 1 . . . . A 12 DG H4' . 30823 1 85 . 1 . 1 12 12 DG H8 H 1 7.98 0.02 . 1 . . . . A 12 DG H8 . 30823 1 stop_ save_