data_25915 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25915 _Entry.Title ; Photoswitchable G-quadruplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-12-02 _Entry.Accession_date 2015-12-02 _Entry.Last_release_date 2016-02-15 _Entry.Original_release_date 2016-02-15 _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 'Tetramolecular G-quadruplex motif with a photoresponsive azobenzene linker' _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 Julie Thevarpadam . . . . 25915 2 Irene Bessi . . . . 25915 3 Oliver Binas . . . . 25915 4 Diana Goncalves . PN . . 25915 5 Chavdar Slavov . . . . 25915 6 Hendrik Jonker . RA . . 25915 7 Christian Richter . . . . 25915 8 Josef Wachtveitl . . . . 25915 9 Harald Schwalbe . . . . 25915 10 Alexander Heckel . . . . 25915 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' . 25915 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID azobenzene . 25915 photoswitch . 25915 quadruplex . 25915 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25915 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 34 25915 '1H chemical shifts' 48 25915 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 . . 2016-07-22 2015-12-02 update BMRB 'update entry citation' 25915 1 . . 2016-02-15 2015-12-02 original author 'original release' 25915 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N9Q 'BMRB Entry Tracking System' 25915 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25915 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26805928 _Citation.Full_citation . _Citation.Title ; Photoresponsive formation of an intermolecular minimal G-quadruplex motif ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed.' _Citation.Journal_name_full . _Citation.Journal_volume 55 _Citation.Journal_issue 8 _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 2738 _Citation.Page_last 2742 _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 Julie Thevarpadam . . . . 25915 1 2 Irene Bessi . . . . 25915 1 3 Oliver Binas . . . . 25915 1 4 Diana Goncalves . PN . . 25915 1 5 Chavdar Slavov . . . . 25915 1 6 Hendrik Jonker . RA . . 25915 1 7 Christian Richter . . . . 25915 1 8 Josef Wachtveitl . . . . 25915 1 9 Harald Schwalbe . . . . 25915 1 10 Alexander Heckel . . . . 25915 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25915 _Assembly.ID 1 _Assembly.Name 'Photoswitchable G-quadruplex' _Assembly.BMRB_code . _Assembly.Number_of_components 7 _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(*GP*GP*(AZW)P*GP*G)-3')_1" 1 $DNA_(5'-D(*GP*GP*(AZW)P*GP*G)-3') A . yes native no no . . . 25915 1 2 "DNA (5'-D(*GP*GP*(AZW)P*GP*G)-3')_2" 1 $DNA_(5'-D(*GP*GP*(AZW)P*GP*G)-3') B . yes native no no . . . 25915 1 3 "DNA (5'-D(*GP*GP*(AZW)P*GP*G)-3')_3" 1 $DNA_(5'-D(*GP*GP*(AZW)P*GP*G)-3') C . yes native no no . . . 25915 1 4 "DNA (5'-D(*GP*GP*(AZW)P*GP*G)-3')_4" 1 $DNA_(5'-D(*GP*GP*(AZW)P*GP*G)-3') D . yes native no no . . . 25915 1 5 'POTASSIUM ION_1' 2 $entity_K E . no native no no . . . 25915 1 6 'POTASSIUM ION_2' 2 $entity_K F . no native no no . . . 25915 1 7 'POTASSIUM ION_3' 2 $entity_K G . no native no no . . . 25915 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*GP*GP*(AZW)P*GP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*GP*GP*(AZW)P*GP*G)-3') _Entity.Entry_ID 25915 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*GP*GP*(AZW)P*GP*G)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGXGG ; _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 5 _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 1252.861 _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 . DG . 25915 1 2 . DG . 25915 1 3 . AZW . 25915 1 4 . DG . 25915 1 5 . DG . 25915 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 . DG 1 1 25915 1 . DG 2 2 25915 1 . AZW 3 3 25915 1 . DG 4 4 25915 1 . DG 5 5 25915 1 stop_ save_ save_entity_K _Entity.Sf_category entity _Entity.Sf_framecode entity_K _Entity.Entry_ID 25915 _Entity.ID 2 _Entity.BMRB_code K _Entity.Name entity_K _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID K _Entity.Nonpolymer_comp_label $chem_comp_K _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 39.098 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'POTASSIUM ION' BMRB 25915 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'POTASSIUM ION' BMRB 25915 2 K 'Three letter code' 25915 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 K $chem_comp_K 25915 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 25915 _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(*GP*GP*(AZW)P*GP*G)-3') . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 25915 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 25915 _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(*GP*GP*(AZW)P*GP*G)-3') . 'DNA solid-phase synthesis' 'not applicable' . . . not applicable . . . . . . . . . . 25915 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AZW _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AZW _Chem_comp.Entry_ID 25915 _Chem_comp.ID AZW _Chem_comp.Provenance PDB _Chem_comp.Name '4-{(E)-[4-(hydroxymethyl)phenyl]diazenyl}benzyl dihydrogen phosphate' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code AZW _Chem_comp.PDB_code AZW _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-12-05 _Chem_comp.Modified_date 2015-12-05 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AZW _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 22 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C14H15N2O5P/c17-9-11-1-5-13(6-2-11)15-16-14-7-3-12(4-8-14)10-21-22(18,19)20/h1-8,17H,9-10H2,(H2,18,19,20)/b16-15+ _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 'C14 H15 N2 O5 P' _Chem_comp.Formula_weight 322.253 _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 2N9Q _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C14H15N2O5P/c17-9-11-1-5-13(6-2-11)15-16-14-7-3-12(4-8-14)10-21-22(18,19)20/h1-8,17H,9-10H2,(H2,18,19,20)/b16-15+ InChI InChI 1.03 25915 AZW OCc1ccc(cc1)N=Nc2ccc(CO[P](O)(O)=O)cc2 SMILES CACTVS 3.385 25915 AZW OCc1ccc(cc1)N=Nc2ccc(CO[P](O)(O)=O)cc2 SMILES_CANONICAL CACTVS 3.385 25915 AZW P(O)(OCc1ccc(cc1)\N=N\c2ccc(cc2)CO)(O)=O SMILES ACDLabs 12.01 25915 AZW VKJQDDQQGBKCEZ-FOCLMDBBSA-N InChIKey InChI 1.03 25915 AZW c1cc(ccc1CO)/N=N/c2ccc(cc2)COP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25915 AZW c1cc(ccc1CO)N=Nc2ccc(cc2)COP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.7.6 25915 AZW 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 '4-{(E)-[4-(hydroxymethyl)phenyl]diazenyl}benzyl dihydrogen phosphate' 'SYSTEMATIC NAME' ACDLabs 12.01 25915 AZW '[4-[(E)-[4-(hydroxymethyl)phenyl]diazenyl]phenyl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25915 AZW 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 . . . . -3.846 . -7.992 . -10.224 . -6.038 -0.261 0.470 1 . 25915 AZW OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . -3.889 . -8.637 . -11.556 . -6.736 0.979 0.064 2 . 25915 AZW OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . -3.906 . -6.516 . -10.154 . -6.526 -1.481 -0.459 3 . 25915 AZW O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . -2.502 . -8.466 . -9.518 . -4.449 -0.061 0.302 4 . 25915 AZW C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . -1.266 . -8.316 . -10.208 . -3.841 0.343 -0.926 5 . 25915 AZW C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . -0.173 . -7.951 . -9.236 . -2.348 0.434 -0.742 6 . 25915 AZW C2A C2A C2A C2A1 . C . . N 0 . . . 1 yes no . . . . 0.596 . -6.801 . -9.457 . -1.777 1.625 -0.328 7 . 25915 AZW C6A C6A C6A C2A2 . C . . N 0 . . . 1 yes no . . . . 0.100 . -8.780 . -8.139 . -1.556 -0.675 -0.981 8 . 25915 AZW C3A C3A C3A C3A1 . C . . N 0 . . . 1 yes no . . . . 1.644 . -6.486 . -8.588 . -0.411 1.716 -0.156 9 . 25915 AZW C5A C5A C5A C3A2 . C . . N 0 . . . 1 yes no . . . . 1.150 . -8.463 . -7.270 . -0.189 -0.599 -0.813 10 . 25915 AZW C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 1.924 . -7.318 . -7.497 . 0.396 0.601 -0.401 11 . 25915 AZW N5A N5A N5A N5A . N . . N 0 . . . 1 no no . . . . 3.014 . -7.025 . -6.654 . 1.750 0.684 -0.234 12 . 25915 AZW C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 7.495 . -6.773 . -4.344 . 6.590 -0.096 0.045 13 . 25915 AZW C2B C2B C2B C2B1 . C . . N 0 . . . 1 yes no . . . . 7.685 . -7.221 . -5.666 . 6.019 -1.287 -0.368 14 . 25915 AZW C6B C6B C6B C2B2 . C . . N 0 . . . 1 yes no . . . . 6.197 . -6.601 . -3.848 . 5.797 1.011 0.290 15 . 25915 AZW C3B C3B C3B C3B1 . C . . N 0 . . . 1 yes no . . . . 6.580 . -7.490 . -6.477 . 4.653 -1.378 -0.539 16 . 25915 AZW C5B C5B C5B C3B2 . C . . N 0 . . . 1 yes no . . . . 5.092 . -6.870 . -4.663 . 4.431 0.937 0.119 17 . 25915 AZW C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 5.283 . -7.314 . -5.978 . 3.846 -0.264 -0.294 18 . 25915 AZW N5B N5B N5B N5B . N . . N 0 . . . 1 no no . . . . 4.173 . -7.589 . -6.799 . 2.492 -0.346 -0.461 19 . 25915 AZW C3' C3' C3' C3' . C . . N 0 . . . 1 no no . . . . 8.683 . -6.467 . -3.456 . 8.082 -0.006 0.235 20 . 25915 AZW O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 9.909 . -6.751 . -4.120 . 8.414 -0.362 1.579 21 . 25915 AZW H2 H2 H2 HOP2 . H . . N 0 . . . 1 no no . . . . -3.968 . -6.159 . -11.032 . -6.109 -2.328 -0.248 22 . 25915 AZW H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . -1.010 . -9.263 . -10.706 . -4.067 -0.389 -1.701 23 . 25915 AZW H5'' H5'' H5'' H5'' . H . . N 0 . . . 0 no no . . . . -1.364 . -7.521 . -10.961 . -4.231 1.317 -1.221 24 . 25915 AZW H2A H2A H2A H2A1 . H . . N 0 . . . 0 no no . . . . 0.379 . -6.159 . -10.298 . -2.402 2.485 -0.139 25 . 25915 AZW H6A H6A H6A H2A2 . H . . N 0 . . . 0 no no . . . . -0.499 . -9.662 . -7.965 . -2.009 -1.602 -1.300 26 . 25915 AZW H3A H3A H3A H3A1 . H . . N 0 . . . 0 no no . . . . 2.238 . -5.600 . -8.758 . 0.033 2.646 0.166 27 . 25915 AZW H5A H5A H5A H3A2 . H . . N 0 . . . 0 no no . . . . 1.363 . -9.101 . -6.425 . 0.428 -1.466 -1.000 28 . 25915 AZW H2B H2B H2B H2B1 . H . . N 0 . . . 0 no no . . . . 8.684 . -7.356 . -6.052 . 6.644 -2.147 -0.557 29 . 25915 AZW H6B H6B H6B H2B2 . H . . N 0 . . . 0 no no . . . . 6.048 . -6.260 . -2.834 . 6.249 1.936 0.617 30 . 25915 AZW H3B H3B H3B H3B1 . H . . N 0 . . . 0 no no . . . . 6.726 . -7.834 . -7.490 . 4.208 -2.309 -0.858 31 . 25915 AZW H5B H5B H5B H3B2 . H . . N 0 . . . 0 no no . . . . 4.092 . -6.735 . -4.278 . 3.813 1.802 0.310 32 . 25915 AZW H3' H3' H3' H3' . H . . N 0 . . . 0 no no . . . . 8.662 . -5.402 . -3.183 . 8.578 -0.689 -0.455 33 . 25915 AZW H3'' H3'' H3'' H3'' . H . . N 0 . . . 0 no no . . . . 8.618 . -7.081 . -2.545 . 8.413 1.013 0.037 34 . 25915 AZW H3 H3 H3 HO3' . H . . N 0 . . . 1 no no . . . . 10.636 . -6.551 . -3.542 . 9.361 -0.327 1.773 35 . 25915 AZW OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . . . . . . . -6.378 -0.589 2.010 36 . 25915 AZW HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . . . . . . . -7.319 -0.721 2.185 37 . 25915 AZW 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 OP1 P no N 1 . 25915 AZW 2 . SING P OP2 no N 2 . 25915 AZW 3 . SING P O5' no N 3 . 25915 AZW 4 . SING C5' O5' no N 4 . 25915 AZW 5 . SING C5' C1A no N 5 . 25915 AZW 6 . DOUB C2A C1A yes N 6 . 25915 AZW 7 . SING C2A C3A yes N 7 . 25915 AZW 8 . SING C1A C6A yes N 8 . 25915 AZW 9 . DOUB C3A C4A yes N 9 . 25915 AZW 10 . DOUB C6A C5A yes N 10 . 25915 AZW 11 . SING C4A C5A yes N 11 . 25915 AZW 12 . SING C4A N5A no N 12 . 25915 AZW 13 . DOUB N5B N5A no N 13 . 25915 AZW 14 . SING N5B C4B no N 14 . 25915 AZW 15 . DOUB C3B C4B yes N 15 . 25915 AZW 16 . SING C3B C2B yes N 16 . 25915 AZW 17 . SING C4B C5B yes N 17 . 25915 AZW 18 . DOUB C2B C1B yes N 18 . 25915 AZW 19 . DOUB C5B C6B yes N 19 . 25915 AZW 20 . SING C1B C6B yes N 20 . 25915 AZW 21 . SING C1B C3' no N 21 . 25915 AZW 22 . SING O3' C3' no N 22 . 25915 AZW 23 . SING OP2 H2 no N 23 . 25915 AZW 24 . SING C5' H5' no N 24 . 25915 AZW 25 . SING C5' H5'' no N 25 . 25915 AZW 26 . SING C2A H2A no N 26 . 25915 AZW 27 . SING C6A H6A no N 27 . 25915 AZW 28 . SING C3A H3A no N 28 . 25915 AZW 29 . SING C5A H5A no N 29 . 25915 AZW 30 . SING C2B H2B no N 30 . 25915 AZW 31 . SING C6B H6B no N 31 . 25915 AZW 32 . SING C3B H3B no N 32 . 25915 AZW 33 . SING C5B H5B no N 33 . 25915 AZW 34 . SING C3' H3' no N 34 . 25915 AZW 35 . SING C3' H3'' no N 35 . 25915 AZW 36 . SING O3' H3 no N 36 . 25915 AZW 37 . SING P OP3 no N 37 . 25915 AZW 38 . SING OP3 HOP3 no N 38 . 25915 AZW stop_ save_ save_chem_comp_K _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_K _Chem_comp.Entry_ID 25915 _Chem_comp.ID K _Chem_comp.Provenance PDB _Chem_comp.Name 'POTASSIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code K _Chem_comp.PDB_code K _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 . _Chem_comp.Three_letter_code K _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/K/q+1 _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula K _Chem_comp.Formula_weight 39.098 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/K/q+1 InChI InChI 1.03 25915 K NPYPAHLBTDXSSS-UHFFFAOYSA-N InChIKey InChI 1.03 25915 K [K+] SMILES ACDLabs 10.04 25915 K [K+] SMILES CACTVS 3.341 25915 K [K+] SMILES 'OpenEye OEToolkits' 1.5.0 25915 K [K+] SMILES_CANONICAL CACTVS 3.341 25915 K [K+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25915 K 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 potassium 'SYSTEMATIC NAME' ACDLabs 10.04 25915 K 'potassium(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25915 K 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 K K K K . K . . N 1 . . . 1 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 25915 K stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_H2O _Sample.Sf_category sample _Sample.Sf_framecode sample_H2O _Sample.Entry_ID 25915 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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(*GP*GP*(AZW)P*GP*G)-3')" 'natural abundance' . . 1 $DNA_(5'-D(*GP*GP*(AZW)P*GP*G)-3') . . 550 . . uM . . . . 25915 1 2 Tris-HCl 'natural abundance' . . . . . . 25 . . mM . . . . 25915 1 3 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 25915 1 stop_ save_ save_sample_D2O _Sample.Sf_category sample _Sample.Sf_framecode sample_D2O _Sample.Entry_ID 25915 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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(*GP*GP*(AZW)P*GP*G)-3')" 'natural abundance' . . 1 $DNA_(5'-D(*GP*GP*(AZW)P*GP*G)-3') . . 550 . . uM . . . . 25915 2 2 Tris-HCl 'natural abundance' . . . . . . 25 . . mM . . . . 25915 2 3 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 25915 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 25915 _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' 71 . mM 25915 1 pH 7.4 . pH 25915 1 pressure 1 . atm 25915 1 temperature 298 . K 25915 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25915 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25915 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25915 1 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 25915 _Software.ID 2 _Software.Name ARIA _Software.Version 1.2 _Software.Details 'development version' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 25915 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25915 2 'structure solution' 25915 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25915 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25915 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25915 3 processing 25915 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25915 _Software.ID 4 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25915 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25915 4 'data analysis' 25915 4 'peak picking' 25915 4 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 25915 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'CryoProbe 1H,13C,15N' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25915 _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 'CryoProbe 1H,13C,15N' . . 25915 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 25915 _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-13C HSQC' no . . . . . . . . . . 2 $sample_D2O isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25915 1 2 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_H2O isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25915 1 3 '2D 1H-31P TOCSY' no . . . . . . . . . . 2 $sample_D2O isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25915 1 4 '2D 1H-1H P.E. COSY' no . . . . . . . . . . 2 $sample_D2O isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25915 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_H2O isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25915 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_D2O isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25915 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 25915 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25915 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25915 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 25915 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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-13C HSQC' . . . 25915 1 2 '2D 1H-13C HMBC' . . . 25915 1 4 '2D 1H-1H P.E. COSY' . . . 25915 1 5 '2D 1H-1H NOESY' . . . 25915 1 6 '2D 1H-1H NOESY' . . . 25915 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 4 $SPARKY . . 25915 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 DG H1 H 1 11.54 0.02 . 1 . . . B 1 DG H1 . 25915 1 2 . 1 1 1 1 DG H1' H 1 5.78 0.02 . 1 . . . B 1 DG H1' . 25915 1 3 . 1 1 1 1 DG H2' H 1 3.12 0.02 . 2 . . . B 1 DG H2' . 25915 1 4 . 1 1 1 1 DG H2'' H 1 2.78 0.02 . 2 . . . B 1 DG H2'' . 25915 1 5 . 1 1 1 1 DG H3' H 1 4.92 0.02 . 1 . . . B 1 DG H3' . 25915 1 6 . 1 1 1 1 DG H4' H 1 4.48 0.02 . 1 . . . B 1 DG H4' . 25915 1 7 . 1 1 1 1 DG H5' H 1 3.98 0.02 . 2 . . . B 1 DG H5' . 25915 1 8 . 1 1 1 1 DG H5'' H 1 4.03 0.02 . 2 . . . B 1 DG H5'' . 25915 1 9 . 1 1 1 1 DG H8 H 1 6.88 0.02 . 1 . . . B 1 DG H8 . 25915 1 10 . 1 1 1 1 DG C1' C 13 86.53 0.05 . 1 . . . B 1 DG C1' . 25915 1 11 . 1 1 1 1 DG C2' C 13 34.25 0.05 . 1 . . . B 1 DG C2' . 25915 1 12 . 1 1 1 1 DG C3' C 13 78.50 0.05 . 1 . . . B 1 DG C3' . 25915 1 13 . 1 1 1 1 DG C4' C 13 87.42 0.05 . 1 . . . B 1 DG C4' . 25915 1 14 . 1 1 1 1 DG C5' C 13 62.72 0.05 . 1 . . . B 1 DG C5' . 25915 1 15 . 1 1 1 1 DG C8 C 13 138.01 0.05 . 1 . . . B 1 DG C8 . 25915 1 16 . 1 1 2 2 DG H1 H 1 11.67 0.02 . 1 . . . B 2 DG H1 . 25915 1 17 . 1 1 2 2 DG H1' H 1 5.40 0.02 . 1 . . . B 2 DG H1' . 25915 1 18 . 1 1 2 2 DG H2' H 1 2.67 0.02 . 2 . . . B 2 DG H2' . 25915 1 19 . 1 1 2 2 DG H2'' H 1 2.80 0.02 . 2 . . . B 2 DG H2'' . 25915 1 20 . 1 1 2 2 DG H3' H 1 5.06 0.02 . 1 . . . B 2 DG H3' . 25915 1 21 . 1 1 2 2 DG H4' H 1 4.47 0.02 . 1 . . . B 2 DG H4' . 25915 1 22 . 1 1 2 2 DG H5' H 1 4.14 0.02 . 2 . . . B 2 DG H5' . 25915 1 23 . 1 1 2 2 DG H5'' H 1 4.23 0.02 . 2 . . . B 2 DG H5'' . 25915 1 24 . 1 1 2 2 DG H8 H 1 8.27 0.02 . 1 . . . B 2 DG H8 . 25915 1 25 . 1 1 2 2 DG C1' C 13 80.96 0.05 . 1 . . . B 2 DG C1' . 25915 1 26 . 1 1 2 2 DG C2' C 13 37.01 0.05 . 1 . . . B 2 DG C2' . 25915 1 27 . 1 1 2 2 DG C3' C 13 77.36 0.05 . 1 . . . B 2 DG C3' . 25915 1 28 . 1 1 2 2 DG C4' C 13 84.70 0.05 . 1 . . . B 2 DG C4' . 25915 1 29 . 1 1 2 2 DG C5' C 13 65.69 0.05 . 1 . . . B 2 DG C5' . 25915 1 30 . 1 1 2 2 DG C8 C 13 136.08 0.05 . 1 . . . B 2 DG C8 . 25915 1 31 . 1 1 3 3 AZW C2A C 13 126.50 0.05 . 3 . . . B 3 AZW C2A1 . 25915 1 32 . 1 1 3 3 AZW C6A C 13 126.50 0.05 . 3 . . . B 3 AZW C2A2 . 25915 1 33 . 1 1 3 3 AZW C2B C 13 126.98 0.05 . 3 . . . B 3 AZW C2B1 . 25915 1 34 . 1 1 3 3 AZW C6B C 13 126.98 0.05 . 3 . . . B 3 AZW C2B2 . 25915 1 35 . 1 1 3 3 AZW C3' C 13 66.19 0.05 . 1 . . . B 3 AZW C3' . 25915 1 36 . 1 1 3 3 AZW C3A C 13 122.64 0.05 . 3 . . . B 3 AZW C3A1 . 25915 1 37 . 1 1 3 3 AZW C5A C 13 122.64 0.05 . 3 . . . B 3 AZW C3A2 . 25915 1 38 . 1 1 3 3 AZW C3B C 13 121.67 0.05 . 3 . . . B 3 AZW C3B1 . 25915 1 39 . 1 1 3 3 AZW C5B C 13 121.67 0.05 . 3 . . . B 3 AZW C3B2 . 25915 1 40 . 1 1 3 3 AZW C5' C 13 66.54 0.05 . 1 . . . B 3 AZW C5' . 25915 1 41 . 1 1 3 3 AZW H2A H 1 7.46 0.02 . 3 . . . B 3 AZW H2A1 . 25915 1 42 . 1 1 3 3 AZW H6A H 1 7.46 0.02 . 3 . . . B 3 AZW H2A2 . 25915 1 43 . 1 1 3 3 AZW H2B H 1 7.06 0.02 . 3 . . . B 3 AZW H2B1 . 25915 1 44 . 1 1 3 3 AZW H6B H 1 7.06 0.02 . 3 . . . B 3 AZW H2B2 . 25915 1 45 . 1 1 3 3 AZW H3' H 1 4.97 0.02 . 2 . . . B 3 AZW H3' . 25915 1 46 . 1 1 3 3 AZW H3'' H 1 4.64 0.02 . 2 . . . B 3 AZW H3'' . 25915 1 47 . 1 1 3 3 AZW H3A H 1 7.57 0.02 . 3 . . . B 3 AZW H3A1 . 25915 1 48 . 1 1 3 3 AZW H5A H 1 7.57 0.02 . 3 . . . B 3 AZW H3A2 . 25915 1 49 . 1 1 3 3 AZW H3B H 1 7.24 0.02 . 3 . . . B 3 AZW H3B1 . 25915 1 50 . 1 1 3 3 AZW H5B H 1 7.24 0.02 . 3 . . . B 3 AZW H3B2 . 25915 1 51 . 1 1 3 3 AZW H5' H 1 5.25 0.02 . 2 . . . B 3 AZW H5' . 25915 1 52 . 1 1 3 3 AZW H5'' H 1 5.07 0.02 . 2 . . . B 3 AZW H5'' . 25915 1 53 . 1 1 4 4 DG H1 H 1 11.39 0.02 . 1 . . . B 4 DG H1 . 25915 1 54 . 1 1 4 4 DG H1' H 1 6.00 0.02 . 1 . . . B 4 DG H1' . 25915 1 55 . 1 1 4 4 DG H2' H 1 3.22 0.02 . 2 . . . B 4 DG H2' . 25915 1 56 . 1 1 4 4 DG H2'' H 1 2.73 0.02 . 2 . . . B 4 DG H2'' . 25915 1 57 . 1 1 4 4 DG H3' H 1 4.80 0.02 . 1 . . . B 4 DG H3' . 25915 1 58 . 1 1 4 4 DG H4' H 1 4.51 0.02 . 1 . . . B 4 DG H4' . 25915 1 59 . 1 1 4 4 DG H5' H 1 4.18 0.02 . 2 . . . B 4 DG H5' . 25915 1 60 . 1 1 4 4 DG H5'' H 1 4.73 0.02 . 2 . . . B 4 DG H5'' . 25915 1 61 . 1 1 4 4 DG H8 H 1 7.24 0.02 . 1 . . . B 4 DG H8 . 25915 1 62 . 1 1 4 4 DG C1' C 13 86.75 0.05 . 1 . . . B 4 DG C1' . 25915 1 63 . 1 1 4 4 DG C2' C 13 32.64 0.05 . 1 . . . B 4 DG C2' . 25915 1 64 . 1 1 4 4 DG C3' C 13 77.64 0.05 . 1 . . . B 4 DG C3' . 25915 1 65 . 1 1 4 4 DG C4' C 13 86.20 0.05 . 1 . . . B 4 DG C4' . 25915 1 66 . 1 1 4 4 DG C5' C 13 67.54 0.05 . 1 . . . B 4 DG C5' . 25915 1 67 . 1 1 4 4 DG C8 C 13 139.01 0.05 . 1 . . . B 4 DG C8 . 25915 1 68 . 1 1 5 5 DG H1 H 1 11.43 0.02 . 1 . . . B 5 DG H1 . 25915 1 69 . 1 1 5 5 DG H1' H 1 5.99 0.02 . 1 . . . B 5 DG H1' . 25915 1 70 . 1 1 5 5 DG H2' H 1 2.56 0.02 . 2 . . . B 5 DG H2' . 25915 1 71 . 1 1 5 5 DG H2'' H 1 2.27 0.02 . 2 . . . B 5 DG H2'' . 25915 1 72 . 1 1 5 5 DG H3' H 1 4.78 0.02 . 1 . . . B 5 DG H3' . 25915 1 73 . 1 1 5 5 DG H4' H 1 4.17 0.02 . 1 . . . B 5 DG H4' . 25915 1 74 . 1 1 5 5 DG H5' H 1 4.17 0.02 . 2 . . . B 5 DG H5' . 25915 1 75 . 1 1 5 5 DG H5'' H 1 4.29 0.02 . 2 . . . B 5 DG H5'' . 25915 1 76 . 1 1 5 5 DG H8 H 1 7.44 0.02 . 1 . . . B 5 DG H8 . 25915 1 77 . 1 1 5 5 DG C1' C 13 80.92 0.05 . 1 . . . B 5 DG C1' . 25915 1 78 . 1 1 5 5 DG C2' C 13 38.98 0.05 . 1 . . . B 5 DG C2' . 25915 1 79 . 1 1 5 5 DG C3' C 13 69.36 0.05 . 1 . . . B 5 DG C3' . 25915 1 80 . 1 1 5 5 DG C4' C 13 84.53 0.05 . 1 . . . B 5 DG C4' . 25915 1 81 . 1 1 5 5 DG C5' C 13 63.89 0.05 . 1 . . . B 5 DG C5' . 25915 1 82 . 1 1 5 5 DG C8 C 13 136.13 0.05 . 1 . . . B 5 DG C8 . 25915 1 stop_ save_