data_25723 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25723 _Entry.Title ; Universal Base oligonucleotide structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-23 _Entry.Accession_date 2015-07-23 _Entry.Last_release_date 2016-09-06 _Entry.Original_release_date 2016-09-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Oligonucleotide containing a UB at position 5.' _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 Alexander Spring-Connell . M. . . 25723 2 Marina Evich . G. . . 25723 3 Frank Seela . . . . 25723 4 Markus Germann . W. . . 25723 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25723 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 25723 'Nucleic Acid' . 25723 'Synthetic Base' . 25723 'Universal Base' . 25723 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25723 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 136 25723 '31P chemical shifts' 16 25723 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 . . 2016-10-20 2015-07-23 update BMRB 'update entry citation' 25723 1 . . 2016-09-06 2015-07-23 original author 'original release' 25723 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N5O 'BMRB Entry Tracking System' 25723 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25723 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27566150 _Citation.Full_citation . _Citation.Title ; Using NMR and molecular dynamics to link structure and dynamics effects of the universal base 8-aza, 7-deaza, N8 linked adenosine analog ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 18 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 8576 _Citation.Page_last 8587 _Citation.Year 2016 _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 Alexander Spring-Connell . M. . . 25723 1 2 Marina Evich . G. . . 25723 1 3 Harald Debelak . . . . 25723 1 4 Frank Seela . . . . 25723 1 5 Markus Germann . W. . . 25723 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25723 _Assembly.ID 1 _Assembly.Name 'Universal Base oligonucleotide with UB at point 5' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 "DNA (5'-D(*AP*TP*GP*GP*(UB)P*GP*CP*TP*C)-3')" 1 $DNA_(5'-D(*AP*TP*GP*GP*(UB)P*GP*CP*TP*C)-3') A . yes native no no . . . 25723 1 2 "DNA (5'-D(*GP*AP*GP*CP*TP*CP*CP*AP*T)-3')" 2 $DNA_(5'-D(*GP*AP*GP*CP*TP*CP*CP*AP*T)-3') B . yes native no no . . . 25723 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*AP*TP*GP*GP*(UB)P*GP*CP*TP*C)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*AP*TP*GP*GP*(UB)P*GP*CP*TP*C)-3') _Entity.Entry_ID 25723 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*AP*TP*GP*GP*(UB)P*GP*CP*TP*C)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ATGGXGCTC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2423.621 _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 1 DA . 25723 1 2 2 DT . 25723 1 3 3 DG . 25723 1 4 4 DG . 25723 1 5 5 4EN . 25723 1 6 6 DG . 25723 1 7 7 DC . 25723 1 8 8 DT . 25723 1 9 9 DC . 25723 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 . DA 1 1 25723 1 . DT 2 2 25723 1 . DG 3 3 25723 1 . DG 4 4 25723 1 . 4EN 5 5 25723 1 . DG 6 6 25723 1 . DC 7 7 25723 1 . DT 8 8 25723 1 . DC 9 9 25723 1 stop_ save_ save_DNA_(5'-D(*GP*AP*GP*CP*TP*CP*CP*AP*T)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*GP*AP*GP*CP*TP*CP*CP*AP*T)-3') _Entity.Entry_ID 25723 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*GP*AP*GP*CP*TP*CP*CP*AP*T)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAGCTCCAT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2715.821 _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 10 DG . 25723 2 2 11 DA . 25723 2 3 12 DG . 25723 2 4 13 DC . 25723 2 5 14 DT . 25723 2 6 15 DC . 25723 2 7 16 DC . 25723 2 8 17 DA . 25723 2 9 18 DT . 25723 2 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 . DG 1 1 25723 2 . DA 2 2 25723 2 . DG 3 3 25723 2 . DC 4 4 25723 2 . DT 5 5 25723 2 . DC 6 6 25723 2 . DC 7 7 25723 2 . DA 8 8 25723 2 . DT 9 9 25723 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25723 _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 $DNA_(5'-D(*AP*TP*GP*GP*(UB)P*GP*CP*TP*C)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25723 1 2 2 $DNA_(5'-D(*GP*AP*GP*CP*TP*CP*CP*AP*T)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25723 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 25723 _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 $DNA_(5'-D(*AP*TP*GP*GP*(UB)P*GP*CP*TP*C)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . 25723 1 2 2 $DNA_(5'-D(*GP*AP*GP*CP*TP*CP*CP*AP*T)-3') . 'obtained from a vendor' . . . . . . . . . . . . . . . . 25723 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_4EN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4EN _Chem_comp.Entry_ID 25723 _Chem_comp.ID 4EN _Chem_comp.Provenance PDB _Chem_comp.Name '[(2R,3S,5R)-5-(4-azanylpyrazolo[3,4-d]pyrimidin-2-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 4EN _Chem_comp.PDB_code 4EN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-07-28 _Chem_comp.Modified_date 2015-07-28 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4EN _Chem_comp.Number_atoms_all 36 _Chem_comp.Number_atoms_nh 22 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H14N5O6P/c11-9-5-2-15(14-10(5)13-4-12-9)8-1-6(16)7(21-8)3-20-22(17,18)19/h2,4,6-8,16H,1,3H2,(H2,17,18,19)(H2,11,12,13,14)/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 yes _Chem_comp.Formula 'C10 H14 N5 O6 P' _Chem_comp.Formula_weight 331.222 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2N5O _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 FDWHQNINLXXWJY-XLPZGREQSA-N InChIKey InChI 1.03 25723 4EN ; InChI=1S/C10H14N5O6P/c11-9-5-2-15(14-10(5)13-4-12-9)8-1-6(16)7(21-8)3-20-22(17,18)19/h2,4,6-8,16H,1,3H2,(H2,17,18,19)(H2,11,12,13,14)/t6-,7+,8+/m0/s1 ; InChI InChI 1.03 25723 4EN Nc1ncnc2nn(cc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 SMILES_CANONICAL CACTVS 3.385 25723 4EN Nc1ncnc2nn(cc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 SMILES CACTVS 3.385 25723 4EN c1c2c(ncnc2nn1C3CC(C(O3)COP(=O)(O)O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 25723 4EN c1c2c(ncnc2nn1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25723 4EN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,5R)-5-(4-azanylpyrazolo[3,4-d]pyrimidin-2-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25723 4EN 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 O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 30.185 . 19.942 . 18.145 . -5.639 0.449 0.502 1 . 25723 4EN P P P P . P . . N 0 . . . 1 no no . . . . 29.488 . 20.467 . 19.343 . -4.518 1.248 -0.041 2 . 25723 4EN O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 28.421 . 19.649 . 19.965 . -3.985 2.263 1.089 3 . 25723 4EN O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 30.555 . 20.786 . 20.482 . -3.324 0.265 -0.486 4 . 25723 4EN C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 31.741 . 21.536 . 20.236 . -2.729 -0.687 0.398 5 . 25723 4EN C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 32.463 . 21.836 . 21.558 . -1.630 -1.453 -0.341 6 . 25723 4EN C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 32.686 . 20.590 . 22.428 . -0.975 -2.503 0.592 7 . 25723 4EN C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 31.724 . 20.867 . 23.581 . 0.421 -2.682 -0.052 8 . 25723 4EN O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 34.077 . 20.509 . 22.748 . -1.707 -3.730 0.572 9 . 25723 4EN O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 31.722 . 22.808 . 22.272 . -0.536 -0.573 -0.679 10 . 25723 4EN C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 31.604 . 22.390 . 23.611 . 0.620 -1.402 -0.887 11 . 25723 4EN N8 N8 N8 N8 . N . . N 0 . . . 1 yes no . . . . 30.327 . 22.861 . 24.144 . 1.824 -0.698 -0.440 12 . 25723 4EN C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 30.167 . 23.978 . 24.903 . 2.846 -0.345 -1.231 13 . 25723 4EN N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 29.135 . 22.246 . 23.871 . 2.075 -0.289 0.875 14 . 25723 4EN C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 28.151 . 23.028 . 24.475 . 3.244 0.312 0.923 15 . 25723 4EN C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 28.764 . 24.069 . 25.062 . 3.782 0.294 -0.449 16 . 25723 4EN C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 27.987 . 25.005 . 25.717 . 5.088 0.912 -0.664 17 . 25723 4EN N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 28.390 . 26.075 . 26.334 . 5.667 0.945 -1.912 18 . 25723 4EN N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 26.668 . 24.824 . 25.715 . 5.696 1.442 0.391 19 . 25723 4EN C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 26.172 . 23.757 . 25.090 . 5.154 1.419 1.599 20 . 25723 4EN N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 26.822 . 22.804 . 24.432 . 3.990 0.895 1.880 21 . 25723 4EN HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 28.318 . 18.839 . 19.479 . -3.249 2.821 0.802 22 . 25723 4EN H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 32.408 . 20.956 . 19.581 . -2.297 -0.167 1.254 23 . 25723 4EN H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 31.476 . 22.483 . 19.744 . -3.490 -1.386 0.745 24 . 25723 4EN H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 33.452 . 22.248 . 21.310 . -2.031 -1.928 -1.236 25 . 25723 4EN H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 32.356 . 19.696 . 21.879 . -0.888 -2.120 1.609 26 . 25723 4EN H2'1 H2'1 H2'1 1H2* . H . . N 0 . . . 0 no no . . . . 30.745 . 20.402 . 23.393 . 1.190 -2.759 0.717 27 . 25723 4EN H2'2 H2'2 H2'2 2H2* . H . . N 0 . . . 0 no no . . . . 32.133 . 20.489 . 24.530 . 0.435 -3.563 -0.695 28 . 25723 4EN HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 34.234 . 19.743 . 23.287 . -1.336 -4.419 1.140 29 . 25723 4EN H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 32.429 . 22.798 . 24.214 . 0.707 -1.658 -1.943 30 . 25723 4EN H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 30.929 . 24.638 . 25.291 . 2.922 -0.528 -2.293 31 . 25723 4EN H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 27.600 . 26.568 . 26.698 . 5.206 0.553 -2.671 32 . 25723 4EN H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 28.997 . 25.817 . 27.086 . 6.535 1.361 -2.034 33 . 25723 4EN H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 25.098 . 23.653 . 25.123 . 5.710 1.871 2.407 34 . 25723 4EN OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . . . . . . . -5.028 2.086 -1.318 35 . 25723 4EN HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . . . . . . . -5.748 2.701 -1.124 36 . 25723 4EN 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 O1P P no N 1 . 25723 4EN 2 . SING P O2P no N 2 . 25723 4EN 3 . SING P O5' no N 3 . 25723 4EN 4 . SING C5' O5' no N 4 . 25723 4EN 5 . SING C5' C4' no N 5 . 25723 4EN 6 . SING C4' O4' no N 6 . 25723 4EN 7 . SING C4' C3' no N 7 . 25723 4EN 8 . SING O4' C1' no N 8 . 25723 4EN 9 . SING C3' O3' no N 9 . 25723 4EN 10 . SING C3' C2' no N 10 . 25723 4EN 11 . SING C2' C1' no N 11 . 25723 4EN 12 . SING C1' N8 no N 12 . 25723 4EN 13 . SING N9 N8 yes N 13 . 25723 4EN 14 . DOUB N9 C4 yes N 14 . 25723 4EN 15 . SING N8 C7 yes N 15 . 25723 4EN 16 . SING N3 C4 yes N 16 . 25723 4EN 17 . DOUB N3 C2 yes N 17 . 25723 4EN 18 . SING C4 C5 yes N 18 . 25723 4EN 19 . DOUB C7 C5 yes N 19 . 25723 4EN 20 . SING C5 C6 yes N 20 . 25723 4EN 21 . SING C2 N1 yes N 21 . 25723 4EN 22 . DOUB N1 C6 yes N 22 . 25723 4EN 23 . SING C6 N6 no N 23 . 25723 4EN 24 . SING O2P HOP2 no N 24 . 25723 4EN 25 . SING C5' H5'2 no N 25 . 25723 4EN 26 . SING C5' H5'1 no N 26 . 25723 4EN 27 . SING C4' H4' no N 27 . 25723 4EN 28 . SING C3' H3' no N 28 . 25723 4EN 29 . SING C2' H2'1 no N 29 . 25723 4EN 30 . SING C2' H2'2 no N 30 . 25723 4EN 31 . SING O3' HO3' no N 31 . 25723 4EN 32 . SING C1' H1' no N 32 . 25723 4EN 33 . SING C7 H7 no N 33 . 25723 4EN 34 . SING N6 H61 no N 34 . 25723 4EN 35 . SING N6 H62 no N 35 . 25723 4EN 36 . SING C2 H2 no N 36 . 25723 4EN 37 . SING P OP3 no N 37 . 25723 4EN 38 . SING OP3 HOP3 no N 38 . 25723 4EN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_D2O_sample _Sample.Sf_category sample _Sample.Sf_framecode D2O_sample _Sample.Entry_ID 25723 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '100% D2O sample, pH* 6.36' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA (5'-D(*AP*TP*GP*GP*(UB)P*GP*CP*TP*C)-3')" 'natural abundance' . . 1 $DNA_(5'-D(*AP*TP*GP*GP*(UB)P*GP*CP*TP*C)-3') . . 1 . . mM . . . . 25723 1 2 "DNA (5'-D(*GP*AP*GP*CP*TP*CP*CP*AP*T)-3')" 'natural abundance' . . 2 $DNA_(5'-D(*GP*AP*GP*CP*TP*CP*CP*AP*T)-3') . . 1 . . mM . . . . 25723 1 3 D2O '100% deuterium' . . . . . . 100 . . % . . . . 25723 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25723 1 5 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25723 1 stop_ save_ save_H2O_sample _Sample.Sf_category sample _Sample.Sf_framecode H2O_sample _Sample.Entry_ID 25723 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '90% H2O / 10% D2O, pH 6.79' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA (5'-D(*AP*TP*GP*GP*(UB)P*GP*CP*TP*C)-3')" 'natural abundance' . . 1 $DNA_(5'-D(*AP*TP*GP*GP*(UB)P*GP*CP*TP*C)-3') . . 1 . . mM . . . . 25723 2 2 "DNA (5'-D(*GP*AP*GP*CP*TP*CP*CP*AP*T)-3')" 'natural abundance' . . 2 $DNA_(5'-D(*GP*AP*GP*CP*TP*CP*CP*AP*T)-3') . . 1 . . mM . . . . 25723 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25723 2 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25723 2 5 D2O '100% deuterium' . . . . . . 10 . . % . . . . 25723 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25723 2 stop_ save_ ####################### # Sample conditions # ####################### save_D2O_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode D2O_conditions _Sample_condition_list.Entry_ID 25723 _Sample_condition_list.ID 1 _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 25723 1 pH* 6.36 . pH 25723 1 pressure 1 . atm 25723 1 temperature 294 . K 25723 1 stop_ save_ save_H2O_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode H2O_conditions _Sample_condition_list.Entry_ID 25723 _Sample_condition_list.ID 2 _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 pH 6.79 . pH 25723 2 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 25723 _Software.ID 1 _Software.Name AMBER _Software.Version 9 _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' . . 25723 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25723 1 'structure solution' 25723 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25723 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25723 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25723 2 'peak picking' 25723 2 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 25723 _Software.ID 3 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25723 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25723 3 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 25723 _Software.ID 4 _Software.Name CORMA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Thomas James' . . 25723 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25723 4 refinement 25723 4 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 25723 _Software.ID 5 _Software.Name MARDIGRAS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Thomas James' . . 25723 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25723 5 refinement 25723 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25723 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25723 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 25723 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker Avance . 600 . . . 25723 1 2 spectrometer_2 Bruker Avance . 500 . . . 25723 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 25723 _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 75 ms' no . . . . . . . . . . 1 $D2O_sample isotropic . . 1 $D2O_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25723 1 2 '2D 1H-1H NOESY 150 ms' no . . . . . . . . . . 1 $D2O_sample isotropic . . 1 $D2O_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25723 1 3 '2D 1H-1H NOESY 250 ms' no . . . . . . . . . . 1 $D2O_sample isotropic . . 1 $D2O_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25723 1 4 '2D Low Flip COSY' no . . . . . . . . . . 1 $D2O_sample isotropic . . 1 $D2O_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25723 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $D2O_sample isotropic . . 1 $D2O_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25723 1 6 '2D 1H-1H constant time NOESY' no . . . . . . . . . . 1 $D2O_sample isotropic . . 1 $D2O_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25723 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $D2O_sample isotropic . . 1 $D2O_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25723 1 8 '2D 1H-31P CORR' no . . . . . . . . . . 1 $D2O_sample isotropic . . 1 $D2O_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25723 1 9 '1D 1H' no . . . . . . . . . . 1 $D2O_sample isotropic . . 1 $D2O_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25723 1 10 '1D 1H 1-1 jump and return' no . . . . . . . . . . 2 $H2O_sample isotropic . . 2 $H2O_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25723 1 11 '1D 31P' no . . . . . . . . . . 1 $D2O_sample isotropic . . 1 $D2O_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25723 1 12 '2D 1H-1H NOESY 1-1 jump and return' no . . . . . . . . . . 2 $H2O_sample isotropic . . 2 $H2O_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25723 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25723 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl carbon' . . . . ppm 0 internal direct 1.0 . . . . . 25723 1 P 31 'phosphoric acid (85%)' P . . . . ppm 0 external direct 1.0 . . . . . 25723 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25723 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $D2O_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 3 '2D 1H-1H NOESY 250 ms' . . . 25723 1 8 '2D 1H-31P CORR' . . . 25723 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 25723 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.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 DA H1' H 1 6.215 0.002 . 1 . . . A 1 DA H1' . 25723 1 2 . 1 1 1 1 DA H2 H 1 7.995 0.001 . 1 . . . A 1 DA H2 . 25723 1 3 . 1 1 1 1 DA H2' H 1 2.637 0.003 . 1 . . . A 1 DA H2' . 25723 1 4 . 1 1 1 1 DA H2'' H 1 2.790 0.004 . 1 . . . A 1 DA H2'' . 25723 1 5 . 1 1 1 1 DA H3' H 1 4.872 0.001 . 1 . . . A 1 DA H3' . 25723 1 6 . 1 1 1 1 DA H4' H 1 4.269 0.001 . 1 . . . A 1 DA H4' . 25723 1 7 . 1 1 1 1 DA H5' H 1 3.772 0.001 . 1 . . . A 1 DA H5' . 25723 1 8 . 1 1 1 1 DA H5'' H 1 3.772 0.001 . 1 . . . A 1 DA H5'' . 25723 1 9 . 1 1 1 1 DA H8 H 1 8.173 0.002 . 1 . . . A 1 DA H8 . 25723 1 10 . 1 1 2 2 DT H1' H 1 5.536 0.002 . 1 . . . A 2 DT H1' . 25723 1 11 . 1 1 2 2 DT H2' H 1 2.068 0.004 . 1 . . . A 2 DT H2' . 25723 1 12 . 1 1 2 2 DT H2'' H 1 2.301 0.002 . 1 . . . A 2 DT H2'' . 25723 1 13 . 1 1 2 2 DT H3' H 1 4.832 0.002 . 1 . . . A 2 DT H3' . 25723 1 14 . 1 1 2 2 DT H4' H 1 4.142 0.001 . 1 . . . A 2 DT H4' . 25723 1 15 . 1 1 2 2 DT H6 H 1 7.318 0.002 . 1 . . . A 2 DT H6 . 25723 1 16 . 1 1 2 2 DT H71 H 1 1.446 0.001 . 1 . . . A 2 DT H7 . 25723 1 17 . 1 1 2 2 DT H72 H 1 1.446 0.001 . 1 . . . A 2 DT H7 . 25723 1 18 . 1 1 2 2 DT H73 H 1 1.446 0.001 . 1 . . . A 2 DT H7 . 25723 1 19 . 1 1 2 2 DT P P 31 -0.567 0.000 . 1 . . . A 2 DT P . 25723 1 20 . 1 1 3 3 DG H1' H 1 5.491 0.001 . 1 . . . A 3 DG H1' . 25723 1 21 . 1 1 3 3 DG H2' H 1 2.653 0.013 . 1 . . . A 3 DG H2' . 25723 1 22 . 1 1 3 3 DG H2'' H 1 2.682 0.006 . 1 . . . A 3 DG H2'' . 25723 1 23 . 1 1 3 3 DG H3' H 1 4.960 0.001 . 1 . . . A 3 DG H3' . 25723 1 24 . 1 1 3 3 DG H4' H 1 4.318 0.001 . 1 . . . A 3 DG H4' . 25723 1 25 . 1 1 3 3 DG H8 H 1 7.841 0.001 . 1 . . . A 3 DG H8 . 25723 1 26 . 1 1 3 3 DG P P 31 -0.028 0.000 . 1 . . . A 3 DG P . 25723 1 27 . 1 1 4 4 DG H1' H 1 5.714 0.002 . 1 . . . A 4 DG H1' . 25723 1 28 . 1 1 4 4 DG H2' H 1 2.528 0.004 . 1 . . . A 4 DG H2' . 25723 1 29 . 1 1 4 4 DG H2'' H 1 2.861 0.002 . 1 . . . A 4 DG H2'' . 25723 1 30 . 1 1 4 4 DG H3' H 1 4.987 0.002 . 1 . . . A 4 DG H3' . 25723 1 31 . 1 1 4 4 DG H4' H 1 4.336 0.002 . 1 . . . A 4 DG H4' . 25723 1 32 . 1 1 4 4 DG H8 H 1 7.685 0.004 . 1 . . . A 4 DG H8 . 25723 1 33 . 1 1 4 4 DG P P 31 0.020 0.000 . 1 . . . A 4 DG P . 25723 1 34 . 1 1 5 5 4EN H1' H 1 6.035 0.001 . 1 . . . A 5 UB H1' . 25723 1 35 . 1 1 5 5 4EN H2' H 1 2.552 0.002 . 1 . . . A 5 UB H2' . 25723 1 36 . 1 1 5 5 4EN H2'' H 1 2.758 0.003 . 1 . . . A 5 UB H2'' . 25723 1 37 . 1 1 5 5 4EN H3' H 1 4.961 0.002 . 1 . . . A 5 UB H3' . 25723 1 38 . 1 1 5 5 4EN H4' H 1 4.415 0.005 . 1 . . . A 5 UB H4' . 25723 1 39 . 1 1 5 5 4EN H7 H 1 8.108 0.001 . 1 . . . A 5 UB H7 . 25723 1 40 . 1 1 5 5 4EN P P 31 -0.198 0.000 . 1 . . . A 5 UB P . 25723 1 41 . 1 1 6 6 DG H1' H 1 5.768 0.002 . 1 . . . A 6 DG H1' . 25723 1 42 . 1 1 6 6 DG H2' H 1 2.543 0.004 . 1 . . . A 6 DG H2' . 25723 1 43 . 1 1 6 6 DG H2'' H 1 2.627 0.004 . 1 . . . A 6 DG H2'' . 25723 1 44 . 1 1 6 6 DG H3' H 1 4.935 0.003 . 1 . . . A 6 DG H3' . 25723 1 45 . 1 1 6 6 DG H4' H 1 4.394 0.002 . 1 . . . A 6 DG H4' . 25723 1 46 . 1 1 6 6 DG H8 H 1 7.660 0.001 . 1 . . . A 6 DG H8 . 25723 1 47 . 1 1 6 6 DG P P 31 -1.037 0.000 . 1 . . . A 6 DG P . 25723 1 48 . 1 1 7 7 DC H1' H 1 5.903 0.002 . 1 . . . A 7 DC H1' . 25723 1 49 . 1 1 7 7 DC H2' H 1 2.098 0.002 . 1 . . . A 7 DC H2' . 25723 1 50 . 1 1 7 7 DC H2'' H 1 2.507 0.008 . 1 . . . A 7 DC H2'' . 25723 1 51 . 1 1 7 7 DC H3' H 1 4.698 0.001 . 1 . . . A 7 DC H3' . 25723 1 52 . 1 1 7 7 DC H4' H 1 4.190 0.002 . 1 . . . A 7 DC H4' . 25723 1 53 . 1 1 7 7 DC H5 H 1 5.279 0.002 . 1 . . . A 7 DC H5 . 25723 1 54 . 1 1 7 7 DC H6 H 1 7.386 0.002 . 1 . . . A 7 DC H6 . 25723 1 55 . 1 1 7 7 DC P P 31 -0.296 0.000 . 1 . . . A 7 DC P . 25723 1 56 . 1 1 8 8 DT H1' H 1 6.141 0.004 . 1 . . . A 8 DT H1' . 25723 1 57 . 1 1 8 8 DT H2' H 1 2.198 0.007 . 1 . . . A 8 DT H2' . 25723 1 58 . 1 1 8 8 DT H2'' H 1 2.540 0.006 . 1 . . . A 8 DT H2'' . 25723 1 59 . 1 1 8 8 DT H3' H 1 4.882 0.001 . 1 . . . A 8 DT H3' . 25723 1 60 . 1 1 8 8 DT H4' H 1 4.180 0.002 . 1 . . . A 8 DT H4' . 25723 1 61 . 1 1 8 8 DT H6 H 1 7.515 0.001 . 1 . . . A 8 DT H6 . 25723 1 62 . 1 1 8 8 DT H71 H 1 1.671 0.001 . 1 . . . A 8 DT H7 . 25723 1 63 . 1 1 8 8 DT H72 H 1 1.671 0.001 . 1 . . . A 8 DT H7 . 25723 1 64 . 1 1 8 8 DT H73 H 1 1.671 0.001 . 1 . . . A 8 DT H7 . 25723 1 65 . 1 1 8 8 DT P P 31 -0.686 0.000 . 1 . . . A 8 DT P . 25723 1 66 . 1 1 9 9 DC H1' H 1 6.297 0.001 . 1 . . . A 9 DC H1' . 25723 1 67 . 1 1 9 9 DC H2' H 1 2.288 0.000 . 1 . . . A 9 DC H2' . 25723 1 68 . 1 1 9 9 DC H2'' H 1 2.288 0.001 . 1 . . . A 9 DC H2'' . 25723 1 69 . 1 1 9 9 DC H3' H 1 4.590 0.001 . 1 . . . A 9 DC H3' . 25723 1 70 . 1 1 9 9 DC H4' H 1 4.034 0.003 . 1 . . . A 9 DC H4' . 25723 1 71 . 1 1 9 9 DC H5 H 1 5.829 0.003 . 1 . . . A 9 DC H5 . 25723 1 72 . 1 1 9 9 DC H6 H 1 7.677 0.003 . 1 . . . A 9 DC H6 . 25723 1 73 . 1 1 9 9 DC P P 31 -0.309 0.000 . 1 . . . A 9 DC P . 25723 1 74 . 2 2 1 1 DG H1' H 1 5.572 0.001 . 1 . . . B 10 DG H1' . 25723 1 75 . 2 2 1 1 DG H2' H 1 2.512 0.002 . 1 . . . B 10 DG H2' . 25723 1 76 . 2 2 1 1 DG H2'' H 1 2.708 0.003 . 1 . . . B 10 DG H2'' . 25723 1 77 . 2 2 1 1 DG H3' H 1 4.843 0.001 . 1 . . . B 10 DG H3' . 25723 1 78 . 2 2 1 1 DG H4' H 1 4.172 0.001 . 1 . . . B 10 DG H4' . 25723 1 79 . 2 2 1 1 DG H5' H 1 3.676 0.000 . 1 . . . B 10 DG H5' . 25723 1 80 . 2 2 1 1 DG H5'' H 1 3.676 0.000 . 1 . . . B 10 DG H5'' . 25723 1 81 . 2 2 1 1 DG H8 H 1 7.888 0.001 . 1 . . . B 10 DG H8 . 25723 1 82 . 2 2 2 2 DA H1' H 1 6.072 0.002 . 1 . . . B 11 DA H1' . 25723 1 83 . 2 2 2 2 DA H2 H 1 7.838 0.001 . 1 . . . B 11 DA H2 . 25723 1 84 . 2 2 2 2 DA H2' H 1 2.788 0.003 . 1 . . . B 11 DA H2' . 25723 1 85 . 2 2 2 2 DA H2'' H 1 2.927 0.002 . 1 . . . B 11 DA H2'' . 25723 1 86 . 2 2 2 2 DA H3' H 1 5.071 0.001 . 1 . . . B 11 DA H3' . 25723 1 87 . 2 2 2 2 DA H4' H 1 4.441 0.001 . 1 . . . B 11 DA H4' . 25723 1 88 . 2 2 2 2 DA H5' H 1 4.184 0.002 . 1 . . . B 11 DA H5' . 25723 1 89 . 2 2 2 2 DA H5'' H 1 4.085 0.000 . 1 . . . B 11 DA H5'' . 25723 1 90 . 2 2 2 2 DA H8 H 1 8.208 0.005 . 1 . . . B 11 DA H8 . 25723 1 91 . 2 2 2 2 DA P P 31 -0.348 0.000 . 1 . . . B 11 DA P . 25723 1 92 . 2 2 3 3 DG H1' H 1 5.831 0.002 . 1 . . . B 12 DG H1' . 25723 1 93 . 2 2 3 3 DG H2' H 1 2.547 0.003 . 1 . . . B 12 DG H2' . 25723 1 94 . 2 2 3 3 DG H2'' H 1 2.655 0.005 . 1 . . . B 12 DG H2'' . 25723 1 95 . 2 2 3 3 DG H3' H 1 4.981 0.002 . 1 . . . B 12 DG H3' . 25723 1 96 . 2 2 3 3 DG H4' H 1 4.423 0.001 . 1 . . . B 12 DG H4' . 25723 1 97 . 2 2 3 3 DG H8 H 1 7.704 0.005 . 1 . . . B 12 DG H8 . 25723 1 98 . 2 2 3 3 DG P P 31 -0.461 0.000 . 1 . . . B 12 DG P . 25723 1 99 . 2 2 4 4 DC H1' H 1 6.000 0.002 . 1 . . . B 13 DC H1' . 25723 1 100 . 2 2 4 4 DC H2' H 1 1.936 0.002 . 1 . . . B 13 DC H2' . 25723 1 101 . 2 2 4 4 DC H2'' H 1 2.510 0.004 . 1 . . . B 13 DC H2'' . 25723 1 102 . 2 2 4 4 DC H3' H 1 4.804 0.003 . 1 . . . B 13 DC H3' . 25723 1 103 . 2 2 4 4 DC H4' H 1 4.220 0.001 . 1 . . . B 13 DC H4' . 25723 1 104 . 2 2 4 4 DC H5 H 1 5.222 0.002 . 1 . . . B 13 DC H5 . 25723 1 105 . 2 2 4 4 DC H6 H 1 7.326 0.003 . 1 . . . B 13 DC H6 . 25723 1 106 . 2 2 4 4 DC P P 31 -0.400 0.000 . 1 . . . B 13 DC P . 25723 1 107 . 2 2 5 5 DT H1' H 1 5.771 0.004 . 1 . . . B 14 DT H1' . 25723 1 108 . 2 2 5 5 DT H2' H 1 2.266 0.017 . 1 . . . B 14 DT H2' . 25723 1 109 . 2 2 5 5 DT H2'' H 1 2.327 0.004 . 1 . . . B 14 DT H2'' . 25723 1 110 . 2 2 5 5 DT H3' H 1 4.855 0.006 . 1 . . . B 14 DT H3' . 25723 1 111 . 2 2 5 5 DT H4' H 1 4.195 0.001 . 1 . . . B 14 DT H4' . 25723 1 112 . 2 2 5 5 DT H6 H 1 7.432 0.002 . 1 . . . B 14 DT H6 . 25723 1 113 . 2 2 5 5 DT H71 H 1 1.594 0.002 . 1 . . . B 14 DT H7 . 25723 1 114 . 2 2 5 5 DT H72 H 1 1.594 0.002 . 1 . . . B 14 DT H7 . 25723 1 115 . 2 2 5 5 DT H73 H 1 1.594 0.002 . 1 . . . B 14 DT H7 . 25723 1 116 . 2 2 5 5 DT P P 31 -0.672 0.000 . 1 . . . B 14 DT P . 25723 1 117 . 2 2 6 6 DC H1' H 1 6.012 0.002 . 1 . . . B 15 DC H1' . 25723 1 118 . 2 2 6 6 DC H2' H 1 2.223 0.003 . 1 . . . B 15 DC H2' . 25723 1 119 . 2 2 6 6 DC H2'' H 1 2.462 0.004 . 1 . . . B 15 DC H2'' . 25723 1 120 . 2 2 6 6 DC H3' H 1 4.881 0.001 . 1 . . . B 15 DC H3' . 25723 1 121 . 2 2 6 6 DC H4' H 1 4.218 0.002 . 1 . . . B 15 DC H4' . 25723 1 122 . 2 2 6 6 DC H5 H 1 5.764 0.003 . 1 . . . B 15 DC H5 . 25723 1 123 . 2 2 6 6 DC H6 H 1 7.622 0.002 . 1 . . . B 15 DC H6 . 25723 1 124 . 2 2 6 6 DC P P 31 0.001 0.000 . 1 . . . B 15 DC P . 25723 1 125 . 2 2 7 7 DC H1' H 1 5.450 0.002 . 1 . . . B 16 DC H1' . 25723 1 126 . 2 2 7 7 DC H2' H 1 1.994 0.002 . 1 . . . B 16 DC H2' . 25723 1 127 . 2 2 7 7 DC H2'' H 1 2.323 0.002 . 1 . . . B 16 DC H2'' . 25723 1 128 . 2 2 7 7 DC H3' H 1 4.837 0.001 . 1 . . . B 16 DC H3' . 25723 1 129 . 2 2 7 7 DC H4' H 1 4.097 0.001 . 1 . . . B 16 DC H4' . 25723 1 130 . 2 2 7 7 DC H5 H 1 5.701 0.002 . 1 . . . B 16 DC H5 . 25723 1 131 . 2 2 7 7 DC H6 H 1 7.469 0.002 . 1 . . . B 16 DC H6 . 25723 1 132 . 2 2 7 7 DC P P 31 -0.447 0.000 . 1 . . . B 16 DC P . 25723 1 133 . 2 2 8 8 DA H1' H 1 6.328 0.002 . 1 . . . B 17 DA H1' . 25723 1 134 . 2 2 8 8 DA H2 H 1 7.924 0.001 . 1 . . . B 17 DA H2 . 25723 1 135 . 2 2 8 8 DA H2' H 1 2.811 0.005 . 1 . . . B 17 DA H2' . 25723 1 136 . 2 2 8 8 DA H2'' H 1 2.886 0.005 . 1 . . . B 17 DA H2'' . 25723 1 137 . 2 2 8 8 DA H3' H 1 5.034 0.001 . 1 . . . B 17 DA H3' . 25723 1 138 . 2 2 8 8 DA H4' H 1 4.422 0.001 . 1 . . . B 17 DA H4' . 25723 1 139 . 2 2 8 8 DA H5' H 1 4.144 0.001 . 1 . . . B 17 DA H5' . 25723 1 140 . 2 2 8 8 DA H5'' H 1 4.094 0.000 . 1 . . . B 17 DA H5'' . 25723 1 141 . 2 2 8 8 DA H8 H 1 8.362 0.001 . 1 . . . B 17 DA H8 . 25723 1 142 . 2 2 8 8 DA P P 31 -0.109 0.000 . 1 . . . B 17 DA P . 25723 1 143 . 2 2 9 9 DT H1' H 1 6.126 0.001 . 1 . . . B 18 DT H1' . 25723 1 144 . 2 2 9 9 DT H2' H 1 2.176 0.002 . 1 . . . B 18 DT H2' . 25723 1 145 . 2 2 9 9 DT H2'' H 1 2.176 0.002 . 1 . . . B 18 DT H2'' . 25723 1 146 . 2 2 9 9 DT H3' H 1 4.526 0.001 . 1 . . . B 18 DT H3' . 25723 1 147 . 2 2 9 9 DT H4' H 1 4.037 0.001 . 1 . . . B 18 DT H4' . 25723 1 148 . 2 2 9 9 DT H6 H 1 7.301 0.001 . 1 . . . B 18 DT H6 . 25723 1 149 . 2 2 9 9 DT H71 H 1 1.596 0.002 . 1 . . . B 18 DT H7 . 25723 1 150 . 2 2 9 9 DT H72 H 1 1.596 0.002 . 1 . . . B 18 DT H7 . 25723 1 151 . 2 2 9 9 DT H73 H 1 1.596 0.002 . 1 . . . B 18 DT H7 . 25723 1 152 . 2 2 9 9 DT P P 31 -0.474 0.000 . 1 . . . B 18 DT P . 25723 1 stop_ save_