data_34025 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34025 _Entry.Title ; G-Quadruplex formed at the 5'-end of NHEIII_1 Element in human c-MYC promoter bound to triangulenium based fluorescence probe DAOTA-M2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-07-14 _Entry.Accession_date 2016-07-14 _Entry.Last_release_date 2016-09-09 _Entry.Original_release_date 2016-09-09 _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 . _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 A. Kotar A. . . . 34025 2 B. Wang B. . . . 34025 3 A. Shivalingam A. . . . 34025 4 J. Gonzalez-Garcia J. . . . 34025 5 R. Vilar R. . . . 34025 6 J. Plavec J. . . . 34025 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'C-MYC PROMOTER' . 34025 DAOTA-M2 . 34025 DNA . 34025 G-QUADRUPLEX . 34025 LIGAND . 34025 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34025 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 138 34025 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 . . 2017-02-21 2016-07-14 update BMRB 'update entry citation' 34025 1 . . 2016-09-09 2016-07-14 original author 'original release' 34025 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5LIG 'BMRB Entry Tracking System' 34025 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34025 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/anie.201606877 _Citation.PubMed_ID 27577037 _Citation.Full_citation . _Citation.Title ; NMR Structure of a Triangulenium-Based Long-Lived Fluorescence Probe Bound to a G-Quadruplex. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume 55 _Citation.Journal_issue 40 _Citation.Journal_ASTM ACIEAY _Citation.Journal_ISSN 1521-3773 _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 12508 _Citation.Page_last 12511 _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 A. Kotar A. . . . 34025 1 2 B. Wang B. . . . 34025 1 3 A. Shivalingam A. . . . 34025 1 4 J. Gonzalez-Garcia J. . . . 34025 1 5 R. Vilar R. . . . 34025 1 6 J. Plavec J. . . . 34025 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34025 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*TP*AP*GP*GP*GP*AP*GP*GP*GP*TP*AP*GP*GP*GP*AP*GP*GP*GP*T)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34025 1 2 'entity_2, 1' 2 $entity_6XM B A no . . . . . . 34025 1 3 'entity_2, 2' 2 $entity_6XM C A no . . . . . . 34025 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34025 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TAGGGAGGGTAGGGAGGGT ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6070.918 _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 . DT . 34025 1 2 . DA . 34025 1 3 . DG . 34025 1 4 . DG . 34025 1 5 . DG . 34025 1 6 . DA . 34025 1 7 . DG . 34025 1 8 . DG . 34025 1 9 . DG . 34025 1 10 . DT . 34025 1 11 . DA . 34025 1 12 . DG . 34025 1 13 . DG . 34025 1 14 . DG . 34025 1 15 . DA . 34025 1 16 . DG . 34025 1 17 . DG . 34025 1 18 . DG . 34025 1 19 . DT . 34025 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 . DT 1 1 34025 1 . DA 2 2 34025 1 . DG 3 3 34025 1 . DG 4 4 34025 1 . DG 5 5 34025 1 . DA 6 6 34025 1 . DG 7 7 34025 1 . DG 8 8 34025 1 . DG 9 9 34025 1 . DT 10 10 34025 1 . DA 11 11 34025 1 . DG 12 12 34025 1 . DG 13 13 34025 1 . DG 14 14 34025 1 . DA 15 15 34025 1 . DG 16 16 34025 1 . DG 17 17 34025 1 . DG 18 18 34025 1 . DT 19 19 34025 1 stop_ save_ save_entity_6XM _Entity.Sf_category entity _Entity.Sf_framecode entity_6XM _Entity.Entry_ID 34025 _Entity.ID 2 _Entity.BMRB_code 6XM _Entity.Name entity_6XM _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 6XM _Entity.Nonpolymer_comp_label $chem_comp_6XM _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 510.627 _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 8,12-bis(2-morpholinoethyl)-8H-benzo[ij]xantheno[1,9,8-cdef][2,7]naphthyridin-12-iumhexafluorophosphate BMRB 34025 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 8,12-bis(2-morpholinoethyl)-8H-benzo[ij]xantheno[1,9,8-cdef][2,7]naphthyridin-12-iumhexafluorophosphate BMRB 34025 2 6XM 'Three letter code' 34025 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 6XM $chem_comp_6XM 34025 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 34025 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34025 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 34025 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34025 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_6XM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_6XM _Chem_comp.Entry_ID 34025 _Chem_comp.ID 6XM _Chem_comp.Provenance PDB _Chem_comp.Name 8,12-bis(2-morpholinoethyl)-8H-benzo[ij]xantheno[1,9,8-cdef][2,7]naphthyridin-12-iumhexafluorophosphate _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 6XM _Chem_comp.PDB_code 6XM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2016-07-15 _Chem_comp.Modified_date 2016-07-15 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 6XM _Chem_comp.Number_atoms_all 72 _Chem_comp.Number_atoms_nh 38 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C31H34N4O3/c1-4-22-28-23(5-1)35(13-11-33-16-20-37-21-17-33)25-7-3-9-27-30(25)31(28)29-24(6-2-8-26(29)38-27)34(22)12-10-32-14-18-36-19-15-32/h1-9,31H,10-21H2/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 yes _Chem_comp.Formula 'C31 H34 N4 O3' _Chem_comp.Formula_weight 510.627 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5LIG _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CN(CCO1)CCN2c3cccc4Oc5cccc6N(CCN7CCOCC7)c8cccc2c8[CH+](c34)c56 SMILES CACTVS 3.385 34025 6XM C1CN(CCO1)CCN2c3cccc4Oc5cccc6N(CCN7CCOCC7)c8cccc2c8[CH+](c34)c56 SMILES_CANONICAL CACTVS 3.385 34025 6XM ; InChI=1S/C31H34N4O3/c1-4-22-28-23(5-1)35(13-11-33-16-20-37-21-17-33)25-7-3-9-27-30(25)31(28)29-24(6-2-8-26(29)38-27)34(22)12-10-32-14-18-36-19-15-32/h1-9,31H,10-21H2/q+1 ; InChI InChI 1.03 34025 6XM UKORGLZCSUITIJ-UHFFFAOYSA-N InChIKey InChI 1.03 34025 6XM c1cc2c3c(c1)N(c4cccc5c4[CH+]3c6c(cccc6O5)N2CCN7CCOCC7)CCN8CCOCC8 SMILES 'OpenEye OEToolkits' 2.0.5 34025 6XM c1cc2c3c(c1)N(c4cccc5c4[CH+]3c6c(cccc6O5)N2CCN7CCOCC7)CCN8CCOCC8 SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.5 34025 6XM 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 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 19.814 . 25.841 . 24.287 . -2.368 4.178 0.485 1 . 34025 6XM C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 20.015 . 24.987 . 25.366 . -3.454 3.542 1.055 2 . 34025 6XM CA CA CA C3 . C . . N 0 . . . 1 no no . . . . 20.892 . 20.908 . 24.482 . -3.666 -0.727 0.928 3 . 34025 6XM CB CB CB C4 . C . . N 0 . . . 1 no no . . . . 19.355 . 20.833 . 24.633 . -4.165 -1.110 -0.466 4 . 34025 6XM CC1 CC1 CC1 C5 . C . . N 0 . . . 1 no no . . . . 17.491 . 19.256 . 25.095 . -5.811 -2.446 -1.638 5 . 34025 6XM CD1 CD1 CD1 C6 . C . . N 0 . . . 1 no no . . . . 16.621 . 20.011 . 26.130 . -7.093 -3.263 -1.457 6 . 34025 6XM O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 17.094 . 19.728 . 27.475 . -8.116 -2.422 -0.917 7 . 34025 6XM CD2 CD2 CD2 C7 . C . . N 0 . . . 1 no no . . . . 18.487 . 20.091 . 27.684 . -7.773 -1.832 0.340 8 . 34025 6XM CC2 CC2 CC2 C8 . C . . N 0 . . . 1 no no . . . . 19.388 . 19.344 . 26.669 . -6.497 -1.001 0.177 9 . 34025 6XM N2 N2 N2 N1 . N . . N 0 . . . 1 no no . . . . 18.943 . 19.548 . 25.257 . -5.424 -1.858 -0.348 10 . 34025 6XM N1 N1 N1 N2 . N . . N 0 . . . 1 no no . . . . 21.366 . 22.024 . 23.630 . -2.410 0.018 0.810 11 . 34025 6XM C6 C6 C6 C9 . C . . N 0 . . . 1 yes no . . . . 20.929 . 23.308 . 23.868 . -2.417 1.413 0.690 12 . 34025 6XM C7 C7 C7 C10 . C . . N 0 . . . 1 yes no . . . . 20.743 . 24.186 . 22.801 . -1.351 2.049 0.072 13 . 34025 6XM C3 C3 C3 C11 . C . . N 0 . . . 1 yes no . . . . 20.593 . 23.737 . 25.156 . -3.484 2.164 1.165 14 . 34025 6XM C8 C8 C8 C12 . C . . N 0 . . . 1 yes no . . . . 20.184 . 25.445 . 23.008 . -1.302 3.433 -0.003 15 . 34025 6XM O O O O2 . O . . N 0 . . . 1 no no . . . . 19.987 . 26.296 . 21.941 . -0.214 4.051 -0.530 16 . 34025 6XM C8' C8' C8' C13 . C . . N 0 . . . 1 yes no . . . . 20.402 . 25.931 . 20.677 . 0.982 3.409 -0.527 17 . 34025 6XM C1' C1' C1' C14 . C . . N 0 . . . 1 yes no . . . . 20.234 . 26.815 . 19.621 . 2.168 4.131 -0.564 18 . 34025 6XM C2' C2' C2' C15 . C . . N 0 . . . 1 yes no . . . . 20.693 . 26.488 . 18.353 . 3.383 3.472 -0.541 19 . 34025 6XM C3' C3' C3' C16 . C . . N 0 . . . 1 yes no . . . . 21.327 . 25.267 . 18.153 . 3.431 2.092 -0.471 20 . 34025 6XM C6' C6' C6' C17 . C . . N 0 . . . 1 yes no . . . . 21.487 . 24.347 . 19.198 . 2.250 1.362 -0.435 21 . 34025 6XM C7' C7' C7' C18 . C . . N 0 . . . 1 yes no . . . . 21.010 . 24.697 . 20.463 . 1.033 2.024 -0.494 22 . 34025 6XM C11 C11 C11 C19 . C . . N 1 . . . 1 no no . . . . 21.155 . 23.822 . 21.528 . -0.248 1.237 -0.550 23 . 34025 6XM C10 C10 C10 C20 . C . . N 0 . . . 1 yes no . . . . 21.822 . 22.624 . 21.344 . -0.089 -0.071 0.172 24 . 34025 6XM C9 C9 C9 C21 . C . . N 0 . . . 1 yes no . . . . 22.009 . 21.771 . 22.439 . -1.182 -0.653 0.799 25 . 34025 6XM C4 C4 C4 C22 . C . . N 0 . . . 1 yes no . . . . 22.831 . 20.651 . 22.283 . -1.045 -1.889 1.417 26 . 34025 6XM C5 C5 C5 C23 . C . . N 0 . . . 1 yes no . . . . 23.434 . 20.378 . 21.060 . 0.186 -2.519 1.434 27 . 34025 6XM C4' C4' C4' C24 . C . . N 0 . . . 1 yes no . . . . 23.187 . 21.201 . 19.965 . 1.286 -1.918 0.851 28 . 34025 6XM C9' C9' C9' C25 . C . . N 0 . . . 1 yes no . . . . 22.359 . 22.325 . 20.085 . 1.155 -0.683 0.230 29 . 34025 6XM N1' N1' N1' N3 . N . . N 0 . . . 1 no no . . . . 22.058 . 23.109 . 18.991 . 2.273 -0.031 -0.302 30 . 34025 6XM CA' CA' CA' C26 . C . . N 0 . . . 1 no no . . . . 22.110 . 22.542 . 17.629 . 3.453 -0.796 -0.714 31 . 34025 6XM CB' CB' CB' C27 . C . . N 0 . . . 1 no no . . . . 23.393 . 22.907 . 16.856 . 4.415 -0.926 0.469 32 . 34025 6XM N2' N2' N2' N4 . N . . N 0 . . . 1 no no . . . . 23.153 . 22.839 . 15.393 . 5.597 -1.693 0.056 33 . 34025 6XM CC2' CC2' CC2' C28 . C . . N 0 . . . 0 no no . . . . 22.810 . 21.483 . 14.863 . 6.430 -2.043 1.216 34 . 34025 6XM CD2' CD2' CD2' C29 . C . . N 0 . . . 0 no no . . . . 24.065 . 20.598 . 14.658 . 7.616 -2.891 0.749 35 . 34025 6XM O1' O1' O1' O3 . O . . N 0 . . . 1 no no . . . . 25.046 . 21.296 . 13.844 . 8.349 -2.170 -0.246 36 . 34025 6XM CD1' CD1' CD1' C30 . C . . N 0 . . . 0 no no . . . . 25.457 . 22.575 . 14.405 . 7.568 -1.813 -1.390 37 . 34025 6XM CC1' CC1' CC1' C31 . C . . N 0 . . . 0 no no . . . . 24.220 . 23.488 . 14.581 . 6.381 -0.955 -0.945 38 . 34025 6XM H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 19.370 . 26.813 . 24.444 . -2.349 5.255 0.414 39 . 34025 6XM H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 19.725 . 25.291 . 26.361 . -4.287 4.126 1.419 40 . 34025 6XM HA2 HA2 HA2 H3 . H . . N 0 . . . 1 no no . . . . 21.241 . 19.964 . 24.039 . -4.413 -0.105 1.423 41 . 34025 6XM HA1 HA1 HA1 H4 . H . . N 0 . . . 1 no no . . . . 21.331 . 21.028 . 25.483 . -3.499 -1.630 1.516 42 . 34025 6XM HB2 HB2 HB2 H5 . H . . N 0 . . . 1 no no . . . . 19.015 . 21.666 . 25.266 . -4.332 -0.208 -1.054 43 . 34025 6XM HB1 HB1 HB1 H6 . H . . N 0 . . . 1 no no . . . . 18.891 . 20.915 . 23.639 . -3.418 -1.732 -0.961 44 . 34025 6XM HC1 HC1 HC1 H7 . H . . N 0 . . . 1 no no . . . . 17.180 . 19.558 . 24.084 . -5.012 -3.097 -1.996 45 . 34025 6XM HC2 HC2 HC2 H8 . H . . N 0 . . . 1 no no . . . . 17.331 . 18.175 . 25.220 . -5.985 -1.651 -2.363 46 . 34025 6XM HD1 HD1 HD1 H9 . H . . N 0 . . . 1 no no . . . . 16.686 . 21.093 . 25.941 . -7.415 -3.654 -2.422 47 . 34025 6XM HD2 HD2 HD2 H10 . H . . N 0 . . . 1 no no . . . . 15.575 . 19.684 . 26.035 . -6.904 -4.090 -0.773 48 . 34025 6XM HD3 HD3 HD3 H11 . H . . N 0 . . . 1 no no . . . . 18.785 . 19.817 . 28.707 . -8.586 -1.189 0.675 49 . 34025 6XM HD4 HD4 HD4 H12 . H . . N 0 . . . 1 no no . . . . 18.605 . 21.176 . 27.546 . -7.604 -2.618 1.077 50 . 34025 6XM HC3 HC3 HC3 H13 . H . . N 0 . . . 1 no no . . . . 19.360 . 18.268 . 26.897 . -6.683 -0.183 -0.519 51 . 34025 6XM HC4 HC4 HC4 H14 . H . . N 0 . . . 1 no no . . . . 20.419 . 19.714 . 26.772 . -6.201 -0.596 1.144 52 . 34025 6XM H3 H3 H3 H16 . H . . N 0 . . . 1 no no . . . . 20.784 . 23.090 . 26.000 . -4.333 1.675 1.618 53 . 34025 6XM H1' H1' H1' H17 . H . . N 0 . . . 1 no no . . . . 19.743 . 27.763 . 19.787 . 2.141 5.210 -0.611 54 . 34025 6XM H2' H2' H2' H18 . H . . N 0 . . . 1 no no . . . . 20.559 . 27.175 . 17.530 . 4.301 4.039 -0.579 55 . 34025 6XM H3' H3' H3' H19 . H . . N 0 . . . 1 no no . . . . 21.704 . 25.022 . 17.171 . 4.383 1.584 -0.445 56 . 34025 6XM H7 H7 H7 H20 . H . . N 0 . . . 1 no no . . . . 20.184 . 23.351 . 21.314 . -0.498 1.031 -1.591 57 . 34025 6XM H4 H4 H4 H21 . H . . N 0 . . . 1 no no . . . . 22.999 . 19.991 . 23.121 . -1.898 -2.357 1.884 58 . 34025 6XM H5 H5 H5 H22 . H . . N 0 . . . 1 no no . . . . 24.093 . 19.528 . 20.960 . 0.288 -3.485 1.905 59 . 34025 6XM H4' H4' H4' H23 . H . . N 0 . . . 1 no no . . . . 23.639 . 20.971 . 19.012 . 2.247 -2.409 0.878 60 . 34025 6XM HA1' HA1' HA1' H24 . H . . N 0 . . . 0 no no . . . . 21.245 . 22.917 . 17.063 . 3.145 -1.788 -1.043 61 . 34025 6XM HA2' HA2' HA2' H25 . H . . N 0 . . . 0 no no . . . . 22.051 . 21.446 . 17.706 . 3.952 -0.280 -1.533 62 . 34025 6XM HB1' HB1' HB1' H26 . H . . N 0 . . . 0 no no . . . . 24.192 . 22.200 . 17.125 . 4.722 0.066 0.798 63 . 34025 6XM HB2' HB2' HB2' H27 . H . . N 0 . . . 0 no no . . . . 23.700 . 23.928 . 17.126 . 3.915 -1.442 1.289 64 . 34025 6XM HC4' HC4' HC4' H29 . H . . N 0 . . . 0 no no . . . . 22.298 . 21.600 . 13.897 . 6.797 -1.132 1.688 65 . 34025 6XM HC3' HC3' HC3' H30 . H . . N 0 . . . 0 no no . . . . 22.138 . 20.984 . 15.576 . 5.836 -2.611 1.932 66 . 34025 6XM HD4' HD4' HD4' H31 . H . . N 0 . . . 0 no no . . . . 23.773 . 19.665 . 14.154 . 8.267 -3.104 1.596 67 . 34025 6XM HD3' HD3' HD3' H32 . H . . N 0 . . . 0 no no . . . . 24.507 . 20.363 . 15.637 . 7.251 -3.826 0.325 68 . 34025 6XM HD2' HD2' HD2' H33 . H . . N 0 . . . 0 no no . . . . 25.932 . 22.410 . 15.383 . 8.184 -1.248 -2.089 69 . 34025 6XM HD1' HD1' HD1' H34 . H . . N 0 . . . 0 no no . . . . 26.175 . 23.058 . 13.726 . 7.201 -2.717 -1.876 70 . 34025 6XM HC2' HC2' HC2' H35 . H . . N 0 . . . 0 no no . . . . 24.533 . 24.415 . 15.083 . 5.752 -0.729 -1.806 71 . 34025 6XM HC1' HC1' HC1' H36 . H . . N 0 . . . 0 no no . . . . 23.813 . 23.728 . 13.588 . 6.748 -0.026 -0.507 72 . 34025 6XM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O1' CD1' no N 1 . 34025 6XM 2 . SING O1' CD2' no N 2 . 34025 6XM 3 . SING CD1' CC1' no N 3 . 34025 6XM 4 . SING CC1' N2' no N 4 . 34025 6XM 5 . SING CD2' CC2' no N 5 . 34025 6XM 6 . SING CC2' N2' no N 6 . 34025 6XM 7 . SING N2' CB' no N 7 . 34025 6XM 8 . SING CB' CA' no N 8 . 34025 6XM 9 . SING CA' N1' no N 9 . 34025 6XM 10 . DOUB C3' C2' yes N 10 . 34025 6XM 11 . SING C3' C6' yes N 11 . 34025 6XM 12 . SING C2' C1' yes N 12 . 34025 6XM 13 . SING N1' C6' no N 13 . 34025 6XM 14 . SING N1' C9' no N 14 . 34025 6XM 15 . DOUB C6' C7' yes N 15 . 34025 6XM 16 . DOUB C1' C8' yes N 16 . 34025 6XM 17 . SING C4' C9' yes N 17 . 34025 6XM 18 . DOUB C4' C5 yes N 18 . 34025 6XM 19 . DOUB C9' C10 yes N 19 . 34025 6XM 20 . SING C7' C8' yes N 20 . 34025 6XM 21 . SING C7' C11 no N 21 . 34025 6XM 22 . SING C8' O no N 22 . 34025 6XM 23 . SING C5 C4 yes N 23 . 34025 6XM 24 . SING C10 C11 no N 24 . 34025 6XM 25 . SING C10 C9 yes N 25 . 34025 6XM 26 . SING C11 C7 no N 26 . 34025 6XM 27 . SING O C8 no N 27 . 34025 6XM 28 . DOUB C4 C9 yes N 28 . 34025 6XM 29 . SING C9 N1 no N 29 . 34025 6XM 30 . SING C7 C8 yes N 30 . 34025 6XM 31 . DOUB C7 C6 yes N 31 . 34025 6XM 32 . DOUB C8 C1 yes N 32 . 34025 6XM 33 . SING N1 C6 no N 33 . 34025 6XM 34 . SING N1 CA no N 34 . 34025 6XM 35 . SING C6 C3 yes N 35 . 34025 6XM 36 . SING C1 C2 yes N 36 . 34025 6XM 37 . SING CA CB no N 37 . 34025 6XM 38 . SING CB N2 no N 38 . 34025 6XM 39 . SING CC1 N2 no N 39 . 34025 6XM 40 . SING CC1 CD1 no N 40 . 34025 6XM 41 . DOUB C3 C2 yes N 41 . 34025 6XM 42 . SING N2 CC2 no N 42 . 34025 6XM 43 . SING CD1 O1 no N 43 . 34025 6XM 44 . SING CC2 CD2 no N 44 . 34025 6XM 45 . SING O1 CD2 no N 45 . 34025 6XM 46 . SING C1 H1 no N 46 . 34025 6XM 47 . SING C2 H2 no N 47 . 34025 6XM 48 . SING CA HA2 no N 48 . 34025 6XM 49 . SING CA HA1 no N 49 . 34025 6XM 50 . SING CB HB2 no N 50 . 34025 6XM 51 . SING CB HB1 no N 51 . 34025 6XM 52 . SING CC1 HC1 no N 52 . 34025 6XM 53 . SING CC1 HC2 no N 53 . 34025 6XM 54 . SING CD1 HD1 no N 54 . 34025 6XM 55 . SING CD1 HD2 no N 55 . 34025 6XM 56 . SING CD2 HD3 no N 56 . 34025 6XM 57 . SING CD2 HD4 no N 57 . 34025 6XM 58 . SING CC2 HC3 no N 58 . 34025 6XM 59 . SING CC2 HC4 no N 59 . 34025 6XM 60 . SING C3 H3 no N 60 . 34025 6XM 61 . SING C1' H1' no N 61 . 34025 6XM 62 . SING C2' H2' no N 62 . 34025 6XM 63 . SING C3' H3' no N 63 . 34025 6XM 64 . SING C11 H7 no N 64 . 34025 6XM 65 . SING C4 H4 no N 65 . 34025 6XM 66 . SING C5 H5 no N 66 . 34025 6XM 67 . SING C4' H4' no N 67 . 34025 6XM 68 . SING CA' HA1' no N 68 . 34025 6XM 69 . SING CA' HA2' no N 69 . 34025 6XM 70 . SING CB' HB1' no N 70 . 34025 6XM 71 . SING CB' HB2' no N 71 . 34025 6XM 72 . SING CC2' HC4' no N 72 . 34025 6XM 73 . SING CC2' HC3' no N 73 . 34025 6XM 74 . SING CD2' HD4' no N 74 . 34025 6XM 75 . SING CD2' HD3' no N 75 . 34025 6XM 76 . SING CD1' HD2' no N 76 . 34025 6XM 77 . SING CD1' HD1' no N 77 . 34025 6XM 78 . SING CC1' HC2' no N 78 . 34025 6XM 79 . SING CC1' HC1' no N 79 . 34025 6XM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34025 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.2 mM DNA (5'-D(*TP*AP*GP*GP*GP*AP*GP*GP*GP*TP*AP*GP*GP*GP*AP*GP*GP*GP*T)-3'), 100 mM potassium chloride, 20 mM potassium phosphate, 0.4 mM DAOTA-M2, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DAOTA-M2 'natural abundance' . . 2 $entity_6XM . . 0.4 . . mM . . . . 34025 1 2 "DNA (5'-D(*TP*AP*GP*GP*GP*AP*GP*GP*GP*TP*AP*GP*GP*GP*AP*GP*GP*GP*T)-3')" 'natural abundance' . . 1 $entity_1 . . 0.2 . . mM . . . . 34025 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34025 1 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34025 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34025 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.2 mM DNA (5'-D(*TP*AP*GP*GP*GP*AP*GP*GP*GP*TP*AP*GP*GP*GP*AP*GP*GP*GP*T)-3'), 100 mM potassium chloride, 10 mM LITHIUM CACODYLATE, 0.4 mM DAOTA-M2, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DAOTA-M2 'natural abundance' . . 2 $entity_6XM . . 0.4 . . mM . . . . 34025 2 2 "DNA (5'-D(*TP*AP*GP*GP*GP*AP*GP*GP*GP*TP*AP*GP*GP*GP*AP*GP*GP*GP*T)-3')" 'natural abundance' . . 1 $entity_1 . . 0.2 . . mM . . . . 34025 2 3 'LITHIUM CACODYLATE' 'natural abundance' . . . . . . 10 . . mM . . . . 34025 2 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34025 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34025 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.2 mM DNA (5'-D(*TP*AP*GP*GP*GP*AP*GP*GP*GP*TP*AP*GP*GP*GP*AP*GP*GP*GP*T)-3'), 100 mM potassium chloride, 20 mM potassium phosphate, 0.4 mM DAOTA-M2, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DAOTA-M2 'natural abundance' . . 2 $entity_6XM . . 0.4 . . mM . . . . 34025 3 2 "DNA (5'-D(*TP*AP*GP*GP*GP*AP*GP*GP*GP*TP*AP*GP*GP*GP*AP*GP*GP*GP*T)-3')" 'natural abundance' . . 1 $entity_1 . . 0.2 . . mM . . . . 34025 3 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34025 3 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34025 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 34025 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.2 mM U-8% 15N, U-8 %13C DNA (5'-D(*TP*AP*GP*GP*GP*AP*GP*GP*GP*TP*AP*GP*GP*GP*AP*GP*GP*GP*T)-3'), 100 mM potassium chloride, 20 mM potassium phosphate, 0.4 mM DAOTA-M2, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DAOTA-M2 'natural abundance' . . 2 $entity_6XM . . 0.4 . . mM . . . . 34025 4 2 "DNA (5'-D(*TP*AP*GP*GP*GP*AP*GP*GP*GP*TP*AP*GP*GP*GP*AP*GP*GP*GP*T)-3')" 'U-8% 15N, U-8 %13C' . . 1 $entity_1 . . 0.2 . . mM . . . . 34025 4 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34025 4 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34025 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34025 _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' 145 . mM 34025 1 pH 7.0 . pH 34025 1 pressure 1 . atm 34025 1 temperature 278 . K 34025 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34025 _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 'ionic strength' 140 . mM 34025 2 pH 7.0 . pH 34025 2 pressure 1 . atm 34025 2 temperature 298 . K 34025 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34025 _Software.ID 1 _Software.Name AMBER _Software.Version 14 _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' . . 34025 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34025 1 'structure calculation' 34025 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34025 _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 . . 34025 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34025 2 'peak picking' 34025 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34025 _Software.ID 3 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 34025 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34025 3 processing 34025 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34025 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer AGILENT-VARIAN _NMR_spectrometer.Model 'UNIFORM NMR SYSTEM' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34025 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer AGILENT-VARIAN _NMR_spectrometer.Model 'UNIFORM NMR SYSTEM' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 34025 _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 NMR_spectrometer_1 AGILENT-VARIAN 'UNIFORM NMR SYSTEM' . 600 . . . 34025 1 2 NMR_spectrometer_2 AGILENT-VARIAN 'UNIFORM NMR SYSTEM' . 800 . . . 34025 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 34025 _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 TOCSY' no . . . . . . . . . . 3 $sample_3 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34025 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34025 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34025 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34025 1 5 '2D 1H-1H DQF_COSY' no . . . . . . . . . . 3 $sample_3 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34025 1 6 '2D 1H-31P COSY' no . . . . . . . . . . 3 $sample_3 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34025 1 7 '13C HSQC' no . . . . . . . . . . 4 $sample_4 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34025 1 8 '15N HSQC' no . . . . . . . . . . 4 $sample_4 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34025 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34025 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34025 _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 TMS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34025 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34025 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 34025 1 2 '2D 1H-1H TOCSY' . . . 34025 1 3 '2D 1H-1H NOESY' . . . 34025 1 4 '2D 1H-1H NOESY' . . . 34025 1 5 '2D 1H-1H DQF_COSY' . . . 34025 1 6 '2D 1H-31P COSY' . . . 34025 1 7 '13C HSQC' . . . 34025 1 8 '15N HSQC' . . . 34025 1 9 '2D 1H-13C HSQC' . . . 34025 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 3 $software_3 . . 34025 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 DT H1' H 1 5.462 0.002 15 1 . . . A 1 DT H1' . 34025 1 2 . 1 1 1 1 DT H2' H 1 1.414 0.003 9 1 . . . A 1 DT H2' . 34025 1 3 . 1 1 1 1 DT H2'' H 1 1.984 0.004 14 1 . . . A 1 DT H2'' . 34025 1 4 . 1 1 1 1 DT H3' H 1 4.451 0.003 12 1 . . . A 1 DT H3' . 34025 1 5 . 1 1 1 1 DT H4' H 1 3.866 0.002 11 1 . . . A 1 DT H4' . 34025 1 6 . 1 1 1 1 DT H5' H 1 3.484 0.003 11 2 . . . A 1 DT H5' . 34025 1 7 . 1 1 1 1 DT H5'' H 1 3.484 0.003 11 2 . . . A 1 DT H5'' . 34025 1 8 . 1 1 1 1 DT H6 H 1 6.909 0.004 19 1 . . . A 1 DT H6 . 34025 1 9 . 1 1 1 1 DT H71 H 1 1.317 0.001 10 1 . . . A 1 DT H71 . 34025 1 10 . 1 1 1 1 DT H72 H 1 1.317 0.001 10 1 . . . A 1 DT H72 . 34025 1 11 . 1 1 1 1 DT H73 H 1 1.317 0.001 10 1 . . . A 1 DT H73 . 34025 1 12 . 1 1 2 2 DA H1' H 1 6.393 0.003 3 1 . . . A 2 DA H1' . 34025 1 13 . 1 1 2 2 DA H2' H 1 2.847 0.000 1 2 . . . A 2 DA H2' . 34025 1 14 . 1 1 2 2 DA H2'' H 1 2.847 0.000 1 2 . . . A 2 DA H2'' . 34025 1 15 . 1 1 2 2 DA H3' H 1 5.116 0.004 4 1 . . . A 2 DA H3' . 34025 1 16 . 1 1 2 2 DA H8 H 1 8.319 0.002 12 1 . . . A 2 DA H8 . 34025 1 17 . 1 1 3 3 DG H1 H 1 11.044 0.002 4 1 . . . A 3 DG H1 . 34025 1 18 . 1 1 3 3 DG H1' H 1 6.180 0.001 3 1 . . . A 3 DG H1' . 34025 1 19 . 1 1 3 3 DG H2' H 1 2.767 0.001 2 1 . . . A 3 DG H2' . 34025 1 20 . 1 1 3 3 DG H2'' H 1 3.032 0.000 2 1 . . . A 3 DG H2'' . 34025 1 21 . 1 1 3 3 DG H3' H 1 5.022 0.000 1 1 . . . A 3 DG H3' . 34025 1 22 . 1 1 3 3 DG H8 H 1 8.105 0.001 15 1 . . . A 3 DG H8 . 34025 1 23 . 1 1 4 4 DG H1 H 1 10.948 0.001 5 1 . . . A 4 DG H1 . 34025 1 24 . 1 1 4 4 DG H1' H 1 6.176 0.003 3 1 . . . A 4 DG H1' . 34025 1 25 . 1 1 4 4 DG H2' H 1 2.661 0.006 2 1 . . . A 4 DG H2' . 34025 1 26 . 1 1 4 4 DG H2'' H 1 2.993 0.001 2 1 . . . A 4 DG H2'' . 34025 1 27 . 1 1 4 4 DG H3' H 1 5.048 0.000 1 1 . . . A 4 DG H3' . 34025 1 28 . 1 1 4 4 DG H8 H 1 7.697 0.002 11 1 . . . A 4 DG H8 . 34025 1 29 . 1 1 4 4 DG H21 H 1 9.055 0.000 1 1 . . . A 4 DG H21 . 34025 1 30 . 1 1 4 4 DG H22 H 1 6.598 0.000 1 1 . . . A 4 DG H22 . 34025 1 31 . 1 1 5 5 DG H1 H 1 10.507 0.001 8 1 . . . A 5 DG H1 . 34025 1 32 . 1 1 5 5 DG H1' H 1 6.460 0.002 1 1 . . . A 5 DG H1' . 34025 1 33 . 1 1 5 5 DG H3' H 1 5.225 0.001 5 1 . . . A 5 DG H3' . 34025 1 34 . 1 1 5 5 DG H4' H 1 4.667 0.000 2 1 . . . A 5 DG H4' . 34025 1 35 . 1 1 5 5 DG H5' H 1 4.346 0.004 3 2 . . . A 5 DG H5' . 34025 1 36 . 1 1 5 5 DG H5'' H 1 4.346 0.004 3 2 . . . A 5 DG H5'' . 34025 1 37 . 1 1 5 5 DG H8 H 1 7.837 0.002 5 1 . . . A 5 DG H8 . 34025 1 38 . 1 1 5 5 DG H21 H 1 6.598 0.000 1 1 . . . A 5 DG H21 . 34025 1 39 . 1 1 6 6 DA H1' H 1 6.658 0.001 2 1 . . . A 6 DA H1' . 34025 1 40 . 1 1 6 6 DA H2 H 1 8.308 0.003 2 1 . . . A 6 DA H2 . 34025 1 41 . 1 1 6 6 DA H2' H 1 2.937 0.000 1 2 . . . A 6 DA H2' . 34025 1 42 . 1 1 6 6 DA H2'' H 1 2.937 0.000 1 2 . . . A 6 DA H2'' . 34025 1 43 . 1 1 6 6 DA H3' H 1 5.227 0.003 2 1 . . . A 6 DA H3' . 34025 1 44 . 1 1 6 6 DA H8 H 1 8.556 0.000 1 1 . . . A 6 DA H8 . 34025 1 45 . 1 1 7 7 DG H1 H 1 10.974 0.000 1 1 . . . A 7 DG H1 . 34025 1 46 . 1 1 7 7 DG H1' H 1 6.161 0.002 4 1 . . . A 7 DG H1' . 34025 1 47 . 1 1 7 7 DG H2' H 1 2.451 0.004 2 1 . . . A 7 DG H2' . 34025 1 48 . 1 1 7 7 DG H2'' H 1 2.927 0.005 2 1 . . . A 7 DG H2'' . 34025 1 49 . 1 1 7 7 DG H3' H 1 5.194 0.004 4 1 . . . A 7 DG H3' . 34025 1 50 . 1 1 7 7 DG H8 H 1 7.969 0.008 12 1 . . . A 7 DG H8 . 34025 1 51 . 1 1 8 8 DG H1 H 1 11.109 0.002 10 1 . . . A 8 DG H1 . 34025 1 52 . 1 1 8 8 DG H1' H 1 6.088 0.005 4 1 . . . A 8 DG H1' . 34025 1 53 . 1 1 8 8 DG H2' H 1 2.633 0.002 3 1 . . . A 8 DG H2' . 34025 1 54 . 1 1 8 8 DG H2'' H 1 2.863 0.001 2 1 . . . A 8 DG H2'' . 34025 1 55 . 1 1 8 8 DG H3' H 1 5.069 0.000 1 1 . . . A 8 DG H3' . 34025 1 56 . 1 1 8 8 DG H8 H 1 7.773 0.001 12 1 . . . A 8 DG H8 . 34025 1 57 . 1 1 8 8 DG H21 H 1 6.263 0.000 1 1 . . . A 8 DG H21 . 34025 1 58 . 1 1 8 8 DG H22 H 1 9.245 0.000 1 1 . . . A 8 DG H22 . 34025 1 59 . 1 1 9 9 DG H1 H 1 10.640 0.002 8 1 . . . A 9 DG H1 . 34025 1 60 . 1 1 9 9 DG H1' H 1 6.417 0.004 3 1 . . . A 9 DG H1' . 34025 1 61 . 1 1 9 9 DG H2' H 1 2.654 0.000 1 1 . . . A 9 DG H2' . 34025 1 62 . 1 1 9 9 DG H2'' H 1 2.836 0.000 1 1 . . . A 9 DG H2'' . 34025 1 63 . 1 1 9 9 DG H3' H 1 5.075 0.000 1 1 . . . A 9 DG H3' . 34025 1 64 . 1 1 9 9 DG H8 H 1 7.862 0.002 8 1 . . . A 9 DG H8 . 34025 1 65 . 1 1 9 9 DG H21 H 1 7.036 0.000 1 1 . . . A 9 DG H21 . 34025 1 66 . 1 1 10 10 DT H1' H 1 6.286 0.001 9 1 . . . A 10 DT H1' . 34025 1 67 . 1 1 10 10 DT H2' H 1 2.275 0.012 8 1 . . . A 10 DT H2' . 34025 1 68 . 1 1 10 10 DT H2'' H 1 2.497 0.004 7 1 . . . A 10 DT H2'' . 34025 1 69 . 1 1 10 10 DT H3' H 1 4.777 0.006 5 1 . . . A 10 DT H3' . 34025 1 70 . 1 1 10 10 DT H4' H 1 3.953 0.002 8 1 . . . A 10 DT H4' . 34025 1 71 . 1 1 10 10 DT H5' H 1 3.815 0.002 9 2 . . . A 10 DT H5' . 34025 1 72 . 1 1 10 10 DT H5'' H 1 3.815 0.002 9 2 . . . A 10 DT H5'' . 34025 1 73 . 1 1 10 10 DT H6 H 1 7.708 0.001 14 1 . . . A 10 DT H6 . 34025 1 74 . 1 1 10 10 DT H71 H 1 1.964 0.002 6 1 . . . A 10 DT H71 . 34025 1 75 . 1 1 10 10 DT H72 H 1 1.964 0.002 6 1 . . . A 10 DT H72 . 34025 1 76 . 1 1 10 10 DT H73 H 1 1.964 0.002 6 1 . . . A 10 DT H73 . 34025 1 77 . 1 1 11 11 DA H1' H 1 6.675 0.001 7 1 . . . A 11 DA H1' . 34025 1 78 . 1 1 11 11 DA H2 H 1 8.374 0.001 11 1 . . . A 11 DA H2 . 34025 1 79 . 1 1 11 11 DA H2' H 1 3.099 0.001 3 1 . . . A 11 DA H2' . 34025 1 80 . 1 1 11 11 DA H2'' H 1 2.970 0.005 3 1 . . . A 11 DA H2'' . 34025 1 81 . 1 1 11 11 DA H3' H 1 5.192 0.000 3 1 . . . A 11 DA H3' . 34025 1 82 . 1 1 11 11 DA H8 H 1 8.583 0.001 13 1 . . . A 11 DA H8 . 34025 1 83 . 1 1 12 12 DG H1 H 1 11.149 0.005 7 1 . . . A 12 DG H1 . 34025 1 84 . 1 1 12 12 DG H1' H 1 6.185 0.000 1 1 . . . A 12 DG H1' . 34025 1 85 . 1 1 12 12 DG H2' H 1 2.594 0.000 1 1 . . . A 12 DG H2' . 34025 1 86 . 1 1 12 12 DG H2'' H 1 2.971 0.000 1 1 . . . A 12 DG H2'' . 34025 1 87 . 1 1 12 12 DG H3' H 1 5.059 0.003 3 1 . . . A 12 DG H3' . 34025 1 88 . 1 1 12 12 DG H8 H 1 8.123 0.003 14 1 . . . A 12 DG H8 . 34025 1 89 . 1 1 12 12 DG H21 H 1 5.855 0.000 1 1 . . . A 12 DG H21 . 34025 1 90 . 1 1 12 12 DG H22 H 1 9.251 0.000 1 1 . . . A 12 DG H22 . 34025 1 91 . 1 1 13 13 DG H1 H 1 10.942 0.001 7 1 . . . A 13 DG H1 . 34025 1 92 . 1 1 13 13 DG H1' H 1 6.179 0.001 3 1 . . . A 13 DG H1' . 34025 1 93 . 1 1 13 13 DG H2' H 1 2.633 0.000 2 1 . . . A 13 DG H2' . 34025 1 94 . 1 1 13 13 DG H2'' H 1 2.972 0.000 2 1 . . . A 13 DG H2'' . 34025 1 95 . 1 1 13 13 DG H3' H 1 5.049 0.000 1 1 . . . A 13 DG H3' . 34025 1 96 . 1 1 13 13 DG H8 H 1 7.731 0.001 11 1 . . . A 13 DG H8 . 34025 1 97 . 1 1 13 13 DG H22 H 1 9.100 0.000 1 1 . . . A 13 DG H22 . 34025 1 98 . 1 1 14 14 DG H1 H 1 10.399 0.001 7 1 . . . A 14 DG H1 . 34025 1 99 . 1 1 14 14 DG H1' H 1 6.460 0.000 1 1 . . . A 14 DG H1' . 34025 1 100 . 1 1 14 14 DG H2' H 1 2.439 0.000 1 1 . . . A 14 DG H2' . 34025 1 101 . 1 1 14 14 DG H2'' H 1 2.848 0.000 1 1 . . . A 14 DG H2'' . 34025 1 102 . 1 1 14 14 DG H3' H 1 5.195 0.000 1 1 . . . A 14 DG H3' . 34025 1 103 . 1 1 14 14 DG H8 H 1 7.847 0.003 7 1 . . . A 14 DG H8 . 34025 1 104 . 1 1 14 14 DG H21 H 1 6.597 0.000 1 1 . . . A 14 DG H21 . 34025 1 105 . 1 1 16 16 DG H1 H 1 10.912 0.001 6 1 . . . A 16 DG H1 . 34025 1 106 . 1 1 16 16 DG H1' H 1 6.149 0.000 1 1 . . . A 16 DG H1' . 34025 1 107 . 1 1 16 16 DG H2' H 1 2.444 0.000 1 1 . . . A 16 DG H2' . 34025 1 108 . 1 1 16 16 DG H2'' H 1 2.884 0.000 1 1 . . . A 16 DG H2'' . 34025 1 109 . 1 1 16 16 DG H3' H 1 5.201 0.000 1 1 . . . A 16 DG H3' . 34025 1 110 . 1 1 16 16 DG H8 H 1 7.955 0.002 12 1 . . . A 16 DG H8 . 34025 1 111 . 1 1 16 16 DG H21 H 1 5.892 0.000 1 1 . . . A 16 DG H21 . 34025 1 112 . 1 1 16 16 DG H22 H 1 9.328 0.000 1 1 . . . A 16 DG H22 . 34025 1 113 . 1 1 17 17 DG H1 H 1 11.063 0.002 10 1 . . . A 17 DG H1 . 34025 1 114 . 1 1 17 17 DG H1' H 1 6.067 0.008 3 1 . . . A 17 DG H1' . 34025 1 115 . 1 1 17 17 DG H2' H 1 2.687 0.000 1 1 . . . A 17 DG H2' . 34025 1 116 . 1 1 17 17 DG H2'' H 1 2.966 0.000 1 1 . . . A 17 DG H2'' . 34025 1 117 . 1 1 17 17 DG H3' H 1 5.072 0.000 1 1 . . . A 17 DG H3' . 34025 1 118 . 1 1 17 17 DG H8 H 1 7.849 0.002 6 1 . . . A 17 DG H8 . 34025 1 119 . 1 1 17 17 DG H21 H 1 5.956 0.000 1 1 . . . A 17 DG H21 . 34025 1 120 . 1 1 17 17 DG H22 H 1 9.294 0.000 1 1 . . . A 17 DG H22 . 34025 1 121 . 1 1 18 18 DG H1 H 1 10.588 0.002 7 1 . . . A 18 DG H1 . 34025 1 122 . 1 1 18 18 DG H1' H 1 6.385 0.000 2 1 . . . A 18 DG H1' . 34025 1 123 . 1 1 18 18 DG H2' H 1 2.744 0.000 1 2 . . . A 18 DG H2' . 34025 1 124 . 1 1 18 18 DG H2'' H 1 2.744 0.000 1 2 . . . A 18 DG H2'' . 34025 1 125 . 1 1 18 18 DG H3' H 1 5.115 0.000 1 1 . . . A 18 DG H3' . 34025 1 126 . 1 1 18 18 DG H8 H 1 7.805 0.003 9 1 . . . A 18 DG H8 . 34025 1 127 . 1 1 18 18 DG H21 H 1 6.860 0.000 1 1 . . . A 18 DG H21 . 34025 1 128 . 1 1 19 19 DT H1' H 1 6.297 0.000 3 1 . . . A 19 DT H1' . 34025 1 129 . 1 1 19 19 DT H2' H 1 2.369 0.007 5 2 . . . A 19 DT H2' . 34025 1 130 . 1 1 19 19 DT H2'' H 1 2.369 0.007 5 2 . . . A 19 DT H2'' . 34025 1 131 . 1 1 19 19 DT H3' H 1 5.056 0.000 1 1 . . . A 19 DT H3' . 34025 1 132 . 1 1 19 19 DT H4' H 1 4.622 0.017 2 1 . . . A 19 DT H4' . 34025 1 133 . 1 1 19 19 DT H5' H 1 4.248 0.011 3 2 . . . A 19 DT H5' . 34025 1 134 . 1 1 19 19 DT H5'' H 1 4.248 0.011 3 2 . . . A 19 DT H5'' . 34025 1 135 . 1 1 19 19 DT H6 H 1 7.751 0.001 9 1 . . . A 19 DT H6 . 34025 1 136 . 1 1 19 19 DT H71 H 1 1.920 0.001 10 1 . . . A 19 DT H71 . 34025 1 137 . 1 1 19 19 DT H72 H 1 1.920 0.001 10 1 . . . A 19 DT H72 . 34025 1 138 . 1 1 19 19 DT H73 H 1 1.920 0.001 10 1 . . . A 19 DT H73 . 34025 1 stop_ save_