data_36674 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36674 _Entry.Title ; Solution structure of TMPRSS2 promoter G-quadruplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-06-12 _Entry.Accession_date 2026-03-31 _Entry.Last_release_date 2026-03-31 _Entry.Original_release_date 2026-03-31 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 K. Wang K. B. . . 36674 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 36674 G-quadruplex . 36674 'NMR solution structure' . 36674 'TMPRSS2 promoter' . 36674 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36674 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 245 36674 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-06-08 . original BMRB . 36674 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36673 'Solution structure of free TMPRSS2 promoter G-quadruplex' 36674 PDB 8ZW3 'BMRB Entry Tracking System' 36674 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36674 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR Solution Structure of the Major TMPRSS2 Promoter G-Quadruplex and Its Complex with Berberine ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Z. Tang Z. Y. . . 36674 1 2 S. Li S. R. . . 36674 1 3 Y. Bian Y. T. . . 36674 1 4 Z. Chen Z. Y. . . 36674 1 5 Y. Wang Y. Y. . . 36674 1 6 Y. Zhang Y. Q. . . 36674 1 7 Y. Li Y. P. . . 36674 1 8 Y. Liu Y. S. . . 36674 1 9 M. Yang M. H. . . 36674 1 10 L. Kong L. Y. . . 36674 1 11 K. Wang K. B. . . 36674 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36674 _Assembly.ID 1 _Assembly.Name 'TMPRSS2 promoter G-quadruplex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 2 _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 'not present' _Assembly.Molecular_mass 7917.355 _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 X yes . . . . . . 36674 1 2 entity_BER_1 2 $entity_BER B X yes . . . . . . 36674 1 3 entity_BER_2 2 $entity_BER C X yes . . . . . . 36674 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 DT 1 . X 1 DT . start . . 36674 1 . 1 1 10 DG 10 . X 10 DG . middle . . 36674 1 . 1 1 11 DC 11 . X 11 DC . middle . . 36674 1 . 1 1 12 DG 12 . X 12 DG . middle . . 36674 1 . 1 1 13 DA 13 . X 13 DA . middle . . 36674 1 . 1 1 14 DG 14 . X 14 DG . middle . . 36674 1 . 1 1 15 DG 15 . X 15 DG . middle . . 36674 1 . 1 1 16 DG 16 . X 16 DG . middle . . 36674 1 . 1 1 17 DC 17 . X 17 DC . middle . . 36674 1 . 1 1 18 DG 18 . X 18 DG . middle . . 36674 1 . 1 1 19 DG 19 . X 19 DG . middle . . 36674 1 . 1 1 2 DC 2 . X 2 DC . middle . . 36674 1 . 1 1 20 DG 20 . X 20 DG . middle . . 36674 1 . 1 1 21 DA 21 . X 21 DA . middle . . 36674 1 . 1 1 22 DG 22 . X 22 DG . middle . . 36674 1 . 1 1 23 DC 23 . X 23 DC . end . . 36674 1 . 1 1 3 DT 3 . X 3 DT . middle . . 36674 1 . 1 1 4 DG 4 . X 4 DG . middle . . 36674 1 . 1 1 5 DG 5 . X 5 DG . middle . . 36674 1 . 1 1 6 DG 6 . X 6 DG . middle . . 36674 1 . 1 1 7 DC 7 . X 7 DC . middle . . 36674 1 . 1 1 8 DG 8 . X 8 DG . middle . . 36674 1 . 1 1 9 DG 9 . X 9 DG . middle . . 36674 1 . 2 2 1 BER 1 . X 101 BER . . . . 36674 1 . 3 2 2 BER 2 . X 102 BER . . . . 36674 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36674 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "DNA (5'-D(*TP*CP*TP*GP*GP*GP*CP*GP*GP*GP*CP*GP*AP*GP*GP*GP*CP*GP*GP*GP*AP*GP*C)-3')" _Entity.Type polymer _Entity.Polymer_common_type DNA _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID X _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TCTGGGCGGGCGAGGGCGGG AGC ; _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 23 _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 7244.633 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 DT . 36674 1 2 2 DC . 36674 1 3 3 DT . 36674 1 4 4 DG . 36674 1 5 5 DG . 36674 1 6 6 DG . 36674 1 7 7 DC . 36674 1 8 8 DG . 36674 1 9 9 DG . 36674 1 10 10 DG . 36674 1 11 11 DC . 36674 1 12 12 DG . 36674 1 13 13 DA . 36674 1 14 14 DG . 36674 1 15 15 DG . 36674 1 16 16 DG . 36674 1 17 17 DC . 36674 1 18 18 DG . 36674 1 19 19 DG . 36674 1 20 20 DG . 36674 1 21 21 DA . 36674 1 22 22 DG . 36674 1 23 23 DC . 36674 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 36674 1 . DC 2 2 36674 1 . DT 3 3 36674 1 . DG 4 4 36674 1 . DG 5 5 36674 1 . DG 6 6 36674 1 . DC 7 7 36674 1 . DG 8 8 36674 1 . DG 9 9 36674 1 . DG 10 10 36674 1 . DC 11 11 36674 1 . DG 12 12 36674 1 . DA 13 13 36674 1 . DG 14 14 36674 1 . DG 15 15 36674 1 . DG 16 16 36674 1 . DC 17 17 36674 1 . DG 18 18 36674 1 . DG 19 19 36674 1 . DG 20 20 36674 1 . DA 21 21 36674 1 . DG 22 22 36674 1 . DC 23 23 36674 1 stop_ save_ save_entity_BER _Entity.Sf_category entity _Entity.Sf_framecode entity_BER _Entity.Entry_ID 36674 _Entity.ID 2 _Entity.BMRB_code BER _Entity.Name BERBERINE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID X _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 BER _Entity.Nonpolymer_comp_label $chem_comp_BER _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 336.361 _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 1 101 BER $chem_comp_BER 36674 2 2 102 BER $chem_comp_BER 36674 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 36674 _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 . . . . . . . . . . . . . 36674 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 36674 _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' unidentified . . . . . . . . . . . . . . . 36674 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BER _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BER _Chem_comp.Entry_ID 36674 _Chem_comp.ID BER _Chem_comp.Provenance PDB _Chem_comp.Name BERBERINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code BER _Chem_comp.PDB_code BER _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BER _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 25 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 ; _Chem_comp.Mon_nstd_flag no _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 'C20 H18 N O4' _Chem_comp.Formula_weight 336.361 _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 1JUM _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 COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5 SMILES 'OpenEye OEToolkits' 1.5.0 36674 BER COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36674 BER COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC SMILES CACTVS 3.341 36674 BER COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC SMILES_CANONICAL CACTVS 3.341 36674 BER ; InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 ; InChI InChI 1.03 36674 BER O1c2c(OC1)cc5c(c2)c4cc3ccc(OC)c(OC)c3c[n+]4CC5 SMILES ACDLabs 10.04 36674 BER YBHILYKTIRIUTE-UHFFFAOYSA-N InChIKey InChI 1.03 36674 BER 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 9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium 'SYSTEMATIC NAME' ACDLabs 10.04 36674 BER 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 Y N . . . . 109.426 . 45.703 . 92.527 . -0.540 -0.194 0.013 1 . 36674 BER C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 108.127 . 45.512 . 91.775 . -2.025 -0.139 0.014 2 . 36674 BER N1 N1 N1 N1 . N . . N 1 . . . 1 Y N . . . . 110.670 . 45.869 . 91.777 . 0.078 -1.379 -0.033 3 . 36674 BER C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . 109.444 . 45.704 . 93.976 . 0.171 0.993 0.038 4 . 36674 BER C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 108.151 . 45.226 . 90.292 . -2.739 -1.294 0.327 5 . 36674 BER C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 106.865 . 45.566 . 92.491 . -2.676 1.067 -0.264 6 . 36674 BER C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 111.918 . 46.001 . 92.495 . 1.391 -1.476 0.008 7 . 36674 BER C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . 110.680 . 45.888 . 90.228 . -0.697 -2.620 -0.141 8 . 36674 BER C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 110.680 . 45.846 . 94.671 . 1.573 0.945 0.066 9 . 36674 BER C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . 106.895 . 45.024 . 89.600 . -4.124 -1.310 0.330 10 . 36674 BER C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 109.488 . 45.143 . 89.503 . -1.975 -2.544 0.686 11 . 36674 BER C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . 105.635 . 45.359 . 91.789 . -4.062 1.054 -0.257 12 . 36674 BER C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . 111.949 . 45.985 . 93.943 . 2.197 -0.332 0.067 13 . 36674 BER C13 C13 C13 C13 . C . . N 0 . . . 1 Y N . . . . 110.667 . 45.841 . 96.079 . 2.360 2.105 0.098 14 . 36674 BER C14 C14 C14 C14 . C . . N 0 . . . 1 Y N . . . . 105.632 . 45.088 . 90.342 . -4.777 -0.121 0.030 15 . 36674 BER O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 104.334 . 45.356 . 92.234 . -4.942 2.053 -0.494 16 . 36674 BER C15 C15 C15 C15 . C . . N 0 . . . 1 Y N . . . . 113.224 . 46.107 . 94.679 . 3.601 -0.411 0.117 17 . 36674 BER C16 C16 C16 C16 . C . . N 0 . . . 1 Y N . . . . 111.894 . 45.967 . 96.814 . 3.718 2.001 0.144 18 . 36674 BER O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 104.302 . 44.932 . 89.927 . -6.101 0.148 -0.040 19 . 36674 BER C17 C17 C17 C17 . C . . N 0 . . . 1 N N . . . . 103.527 . 44.779 . 91.146 . -6.206 1.586 0.023 20 . 36674 BER C18 C18 C18 C18 . C . . N 0 . . . 1 Y N . . . . 113.188 . 46.093 . 96.162 . 4.343 0.753 0.159 21 . 36674 BER O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 114.441 . 46.227 . 93.930 . 4.220 -1.621 0.129 22 . 36674 BER O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 114.393 . 46.211 . 96.949 . 5.701 0.683 0.210 23 . 36674 BER C19 C19 C19 C19 . C . . N 0 . . . 1 N N . . . . 115.772 . 46.352 . 94.530 . 4.458 -1.976 -1.234 24 . 36674 BER C20 C20 C20 C20 . C . . N 0 . . . 1 N N . . . . 114.392 . 46.207 . 98.420 . 6.183 2.028 0.237 25 . 36674 BER H31 H31 H31 1H3 . H . . N 0 . . . 1 N N . . . . 108.510 . 45.596 . 94.553 . -0.345 1.941 0.035 26 . 36674 BER H51 H51 H51 1H5 . H . . N 0 . . . 1 N N . . . . 106.840 . 45.765 . 93.575 . -2.123 1.970 -0.474 27 . 36674 BER H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . 112.858 . 46.115 . 91.930 . 1.853 -2.452 -0.003 28 . 36674 BER H71 H71 H71 1H7 . H . . N 0 . . . 1 N N . . . . 110.738 . 46.941 . 89.866 . -0.090 -3.453 0.214 29 . 36674 BER H72 H72 H72 2H7 . H . . N 0 . . . 1 N N . . . . 111.652 . 45.490 . 89.854 . -0.957 -2.790 -1.186 30 . 36674 BER H91 H91 H91 1H9 . H . . N 0 . . . 1 N N . . . . 106.900 . 44.822 . 88.515 . -4.675 -2.212 0.557 31 . 36674 BER H101 H101 H101 1H10 . H . . N 0 . . . 0 N N . . . . 109.755 . 44.083 . 89.283 . -1.721 -2.522 1.746 32 . 36674 BER H102 H102 H102 2H10 . H . . N 0 . . . 0 N N . . . . 109.359 . 45.517 . 88.460 . -2.593 -3.418 0.480 33 . 36674 BER H131 H131 H131 1H13 . H . . N 0 . . . 0 N N . . . . 109.701 . 45.739 . 96.602 . 1.891 3.078 0.086 34 . 36674 BER H161 H161 H161 1H16 . H . . N 0 . . . 0 N N . . . . 111.840 . 45.967 . 97.915 . 4.319 2.898 0.169 35 . 36674 BER H171 H171 H171 1H17 . H . . N 0 . . . 0 N N . . . . 103.214 . 43.726 . 91.340 . -6.341 1.914 1.054 36 . 36674 BER H172 H172 H172 2H17 . H . . N 0 . . . 0 N N . . . . 102.504 . 45.217 . 91.075 . -7.027 1.937 -0.601 37 . 36674 BER H191 H191 H191 1H19 . H . . N 0 . . . 0 N N . . . . 116.718 . 46.445 . 93.947 . 4.956 -2.945 -1.276 38 . 36674 BER H192 H192 H192 2H19 . H . . N 0 . . . 0 N N . . . . 115.733 . 47.220 . 95.228 . 3.508 -2.033 -1.766 39 . 36674 BER H193 H193 H193 3H19 . H . . N 0 . . . 0 N N . . . . 115.899 . 45.486 . 95.221 . 5.091 -1.222 -1.701 40 . 36674 BER H201 H201 H201 1H20 . H . . N 0 . . . 0 N N . . . . 115.322 . 46.298 . 99.027 . 7.273 2.022 0.279 41 . 36674 BER H202 H202 H202 2H20 . H . . N 0 . . . 0 N N . . . . 113.694 . 47.009 . 98.755 . 5.857 2.549 -0.662 42 . 36674 BER H203 H203 H203 3H20 . H . . N 0 . . . 0 N N . . . . 113.866 . 45.280 . 98.750 . 5.789 2.537 1.117 43 . 36674 BER 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 C1 C2 Y N 1 . 36674 BER 2 . DOUB C1 N1 Y N 2 . 36674 BER 3 . SING C1 C3 Y N 3 . 36674 BER 4 . DOUB C2 C4 Y N 4 . 36674 BER 5 . SING C2 C5 Y N 5 . 36674 BER 6 . SING N1 C6 Y N 6 . 36674 BER 7 . SING N1 C7 N N 7 . 36674 BER 8 . DOUB C3 C8 Y N 8 . 36674 BER 9 . SING C3 H31 N N 9 . 36674 BER 10 . SING C4 C9 Y N 10 . 36674 BER 11 . SING C4 C10 N N 11 . 36674 BER 12 . DOUB C5 C11 Y N 12 . 36674 BER 13 . SING C5 H51 N N 13 . 36674 BER 14 . DOUB C6 C12 Y N 14 . 36674 BER 15 . SING C6 H61 N N 15 . 36674 BER 16 . SING C7 C10 N N 16 . 36674 BER 17 . SING C7 H71 N N 17 . 36674 BER 18 . SING C7 H72 N N 18 . 36674 BER 19 . SING C8 C12 Y N 19 . 36674 BER 20 . SING C8 C13 Y N 20 . 36674 BER 21 . DOUB C9 C14 Y N 21 . 36674 BER 22 . SING C9 H91 N N 22 . 36674 BER 23 . SING C10 H101 N N 23 . 36674 BER 24 . SING C10 H102 N N 24 . 36674 BER 25 . SING C11 C14 Y N 25 . 36674 BER 26 . SING C11 O1 N N 26 . 36674 BER 27 . SING C12 C15 Y N 27 . 36674 BER 28 . DOUB C13 C16 Y N 28 . 36674 BER 29 . SING C13 H131 N N 29 . 36674 BER 30 . SING C14 O2 N N 30 . 36674 BER 31 . SING O1 C17 N N 31 . 36674 BER 32 . DOUB C15 C18 Y N 32 . 36674 BER 33 . SING C15 O3 N N 33 . 36674 BER 34 . SING C16 C18 Y N 34 . 36674 BER 35 . SING C16 H161 N N 35 . 36674 BER 36 . SING O2 C17 N N 36 . 36674 BER 37 . SING C17 H171 N N 37 . 36674 BER 38 . SING C17 H172 N N 38 . 36674 BER 39 . SING C18 O4 N N 39 . 36674 BER 40 . SING O3 C19 N N 40 . 36674 BER 41 . SING O4 C20 N N 41 . 36674 BER 42 . SING C19 H191 N N 42 . 36674 BER 43 . SING C19 H192 N N 43 . 36674 BER 44 . SING C19 H193 N N 44 . 36674 BER 45 . SING C20 H201 N N 45 . 36674 BER 46 . SING C20 H202 N N 46 . 36674 BER 47 . SING C20 H203 N N 47 . 36674 BER stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36674 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.93 mM None BER-TMPRSS2_Pu23m3, 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 BER-TMPRSS2_Pu23m3 'natural abundance' 1 $assembly 1 $entity_1 . DNA 1.93 . . mM . . . . 36674 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36674 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36674 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36674 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 36674 1 pH 7.0 . pH 36674 1 pressure 1 . atm 36674 1 temperature 288 . K 36674 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 36674 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 36674 2 pH 7.0 . pH 36674 2 pressure 1 . atm 36674 2 temperature 298 . K 36674 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 36674 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 36674 3 pH 7.0 . pH 36674 3 pressure 1 . atm 36674 3 temperature 308 . K 36674 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36674 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 36674 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36674 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36674 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36674 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 36674 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36674 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36674 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36674 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36674 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Woonghee Lee' . . 36674 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36674 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36674 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'QCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36674 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE II' . 600 . . . 36674 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36674 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36674 1 2 '2D 1H-1H NOESY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36674 1 3 '2D 1H-1H NOESY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36674 1 4 '2D 1H-13C HSQC' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36674 1 5 '2D 1H-13C HSQC' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36674 1 6 '2D DQF-COSY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36674 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 36674 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methylene protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36674 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_starch_output _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode starch_output _Assigned_chem_shift_list.Entry_ID 36674 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' 1 $sample_1 anisotropic 36674 1 2 '2D 1H-1H NOESY' 1 $sample_1 anisotropic 36674 1 3 '2D 1H-1H NOESY' 1 $sample_1 anisotropic 36674 1 4 '2D 1H-13C HSQC' 1 $sample_1 anisotropic 36674 1 5 '2D 1H-13C HSQC' 1 $sample_1 anisotropic 36674 1 6 '2D DQF-COSY' 1 $sample_1 anisotropic 36674 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DT H1' H 1 5.68 . . 1 . . . . X 1 DT H1' . 36674 1 2 . 1 . 1 1 1 DT H2' H 1 1.90 . . . . . . . X 1 DT H2' . 36674 1 3 . 1 . 1 1 1 DT H2'' H 1 2.14 . . . . . . . X 1 DT H2'' . 36674 1 4 . 1 . 1 1 1 DT H3' H 1 4.48 . . 1 . . . . X 1 DT H3' . 36674 1 5 . 1 . 1 1 1 DT H4' H 1 3.71 . . 1 . . . . X 1 DT H4' . 36674 1 6 . 1 . 1 1 1 DT H5' H 1 3.50 . . . . . . . X 1 DT H5' . 36674 1 7 . 1 . 1 1 1 DT H5'' H 1 3.50 . . . . . . . X 1 DT H5'' . 36674 1 8 . 1 . 1 1 1 DT H6 H 1 7.26 . . 1 . . . . X 1 DT H6 . 36674 1 9 . 1 . 1 1 1 DT H71 H 1 1.60 . . 1 . . . . X 1 DT H71 . 36674 1 10 . 1 . 1 1 1 DT H72 H 1 1.60 . . 1 . . . . X 1 DT H72 . 36674 1 11 . 1 . 1 1 1 DT H73 H 1 1.60 . . 1 . . . . X 1 DT H73 . 36674 1 12 . 1 . 1 2 2 DC H1' H 1 5.85 . . 1 . . . . X 2 DC H1' . 36674 1 13 . 1 . 1 2 2 DC H2' H 1 1.92 . . . . . . . X 2 DC H2' . 36674 1 14 . 1 . 1 2 2 DC H2'' H 1 2.34 . . . . . . . X 2 DC H2'' . 36674 1 15 . 1 . 1 2 2 DC H3' H 1 4.67 . . 1 . . . . X 2 DC H3' . 36674 1 16 . 1 . 1 2 2 DC H4' H 1 4.14 . . 1 . . . . X 2 DC H4' . 36674 1 17 . 1 . 1 2 2 DC H5 H 1 5.60 . . 1 . . . . X 2 DC H5 . 36674 1 18 . 1 . 1 2 2 DC H5' H 1 3.63 . . . . . . . X 2 DC H5' . 36674 1 19 . 1 . 1 2 2 DC H5'' H 1 3.78 . . . . . . . X 2 DC H5'' . 36674 1 20 . 1 . 1 2 2 DC H6 H 1 7.47 . . 1 . . . . X 2 DC H6 . 36674 1 21 . 1 . 1 3 3 DT H1' H 1 6.22 . . 1 . . . . X 3 DT H1' . 36674 1 22 . 1 . 1 3 3 DT H2' H 1 2.37 . . . . . . . X 3 DT H2' . 36674 1 23 . 1 . 1 3 3 DT H2'' H 1 2.58 . . . . . . . X 3 DT H2'' . 36674 1 24 . 1 . 1 3 3 DT H3' H 1 4.82 . . 1 . . . . X 3 DT H3' . 36674 1 25 . 1 . 1 3 3 DT H4' H 1 4.21 . . 1 . . . . X 3 DT H4' . 36674 1 26 . 1 . 1 3 3 DT H5' H 1 3.88 . . . . . . . X 3 DT H5' . 36674 1 27 . 1 . 1 3 3 DT H5'' H 1 3.95 . . . . . . . X 3 DT H5'' . 36674 1 28 . 1 . 1 3 3 DT H6 H 1 7.52 . . 1 . . . . X 3 DT H6 . 36674 1 29 . 1 . 1 3 3 DT H71 H 1 1.71 . . 1 . . . . X 3 DT H71 . 36674 1 30 . 1 . 1 3 3 DT H72 H 1 1.71 . . 1 . . . . X 3 DT H72 . 36674 1 31 . 1 . 1 3 3 DT H73 H 1 1.71 . . 1 . . . . X 3 DT H73 . 36674 1 32 . 1 . 1 4 4 DG H1 H 1 11.53 . . 1 . . . . X 4 DG H1 . 36674 1 33 . 1 . 1 4 4 DG H1' H 1 6.08 . . 1 . . . . X 4 DG H1' . 36674 1 34 . 1 . 1 4 4 DG H2' H 1 2.69 . . . . . . . X 4 DG H2' . 36674 1 35 . 1 . 1 4 4 DG H2'' H 1 3.00 . . . . . . . X 4 DG H2'' . 36674 1 36 . 1 . 1 4 4 DG H3' H 1 4.95 . . 1 . . . . X 4 DG H3' . 36674 1 37 . 1 . 1 4 4 DG H4' H 1 4.46 . . 1 . . . . X 4 DG H4' . 36674 1 38 . 1 . 1 4 4 DG H5' H 1 4.15 . . . . . . . X 4 DG H5' . 36674 1 39 . 1 . 1 4 4 DG H5'' H 1 4.20 . . . . . . . X 4 DG H5'' . 36674 1 40 . 1 . 1 4 4 DG H8 H 1 8.05 . . 1 . . . . X 4 DG H8 . 36674 1 41 . 1 . 1 5 5 DG H1 H 1 11.02 . . 1 . . . . X 5 DG H1 . 36674 1 42 . 1 . 1 5 5 DG H1' H 1 6.15 . . 1 . . . . X 5 DG H1' . 36674 1 43 . 1 . 1 5 5 DG H2' H 1 2.61 . . . . . . . X 5 DG H2' . 36674 1 44 . 1 . 1 5 5 DG H2'' H 1 2.92 . . . . . . . X 5 DG H2'' . 36674 1 45 . 1 . 1 5 5 DG H3' H 1 5.03 . . 1 . . . . X 5 DG H3' . 36674 1 46 . 1 . 1 5 5 DG H4' H 1 4.55 . . 1 . . . . X 5 DG H4' . 36674 1 47 . 1 . 1 5 5 DG H5' H 1 4.31 . . . . . . . X 5 DG H5' . 36674 1 48 . 1 . 1 5 5 DG H5'' H 1 4.35 . . . . . . . X 5 DG H5'' . 36674 1 49 . 1 . 1 5 5 DG H8 H 1 7.68 . . 1 . . . . X 5 DG H8 . 36674 1 50 . 1 . 1 6 6 DG H1 H 1 10.66 . . 1 . . . . X 6 DG H1 . 36674 1 51 . 1 . 1 6 6 DG H1' H 1 6.37 . . 1 . . . . X 6 DG H1' . 36674 1 52 . 1 . 1 6 6 DG H2' H 1 2.77 . . . . . . . X 6 DG H2' . 36674 1 53 . 1 . 1 6 6 DG H2'' H 1 2.66 . . . . . . . X 6 DG H2'' . 36674 1 54 . 1 . 1 6 6 DG H3' H 1 5.15 . . 1 . . . . X 6 DG H3' . 36674 1 55 . 1 . 1 6 6 DG H4' H 1 4.61 . . 1 . . . . X 6 DG H4' . 36674 1 56 . 1 . 1 6 6 DG H5' H 1 4.31 . . . . . . . X 6 DG H5' . 36674 1 57 . 1 . 1 6 6 DG H5'' H 1 4.35 . . . . . . . X 6 DG H5'' . 36674 1 58 . 1 . 1 6 6 DG H8 H 1 7.68 . . 1 . . . . X 6 DG H8 . 36674 1 59 . 1 . 1 7 7 DC H1' H 1 6.50 . . 1 . . . . X 7 DC H1' . 36674 1 60 . 1 . 1 7 7 DC H2' H 1 2.42 . . . . . . . X 7 DC H2' . 36674 1 61 . 1 . 1 7 7 DC H2'' H 1 2.74 . . . . . . . X 7 DC H2'' . 36674 1 62 . 1 . 1 7 7 DC H3' H 1 5.09 . . 1 . . . . X 7 DC H3' . 36674 1 63 . 1 . 1 7 7 DC H4' H 1 4.61 . . 1 . . . . X 7 DC H4' . 36674 1 64 . 1 . 1 7 7 DC H5 H 1 6.21 . . 1 . . . . X 7 DC H5 . 36674 1 65 . 1 . 1 7 7 DC H5' H 1 4.30 . . . . . . . X 7 DC H5' . 36674 1 66 . 1 . 1 7 7 DC H5'' H 1 4.39 . . . . . . . X 7 DC H5'' . 36674 1 67 . 1 . 1 7 7 DC H6 H 1 8.06 . . 1 . . . . X 7 DC H6 . 36674 1 68 . 1 . 1 8 8 DG H1 H 1 11.23 . . 1 . . . . X 8 DG H1 . 36674 1 69 . 1 . 1 8 8 DG H1' H 1 6.02 . . 1 . . . . X 8 DG H1' . 36674 1 70 . 1 . 1 8 8 DG H2' H 1 2.40 . . . . . . . X 8 DG H2' . 36674 1 71 . 1 . 1 8 8 DG H2'' H 1 2.84 . . . . . . . X 8 DG H2'' . 36674 1 72 . 1 . 1 8 8 DG H3' H 1 5.09 . . 1 . . . . X 8 DG H3' . 36674 1 73 . 1 . 1 8 8 DG H4' H 1 4.46 . . 1 . . . . X 8 DG H4' . 36674 1 74 . 1 . 1 8 8 DG H5' H 1 4.26 . . . . . . . X 8 DG H5' . 36674 1 75 . 1 . 1 8 8 DG H5'' H 1 4.33 . . . . . . . X 8 DG H5'' . 36674 1 76 . 1 . 1 8 8 DG H8 H 1 7.90 . . 1 . . . . X 8 DG H8 . 36674 1 77 . 1 . 1 9 9 DG H1 H 1 11.27 . . 1 . . . . X 9 DG H1 . 36674 1 78 . 1 . 1 9 9 DG H1' H 1 6.35 . . 1 . . . . X 9 DG H1' . 36674 1 79 . 1 . 1 9 9 DG H2' H 1 2.67 . . . . . . . X 9 DG H2' . 36674 1 80 . 1 . 1 9 9 DG H2'' H 1 2.70 . . . . . . . X 9 DG H2'' . 36674 1 81 . 1 . 1 9 9 DG H3' H 1 4.99 . . 1 . . . . X 9 DG H3' . 36674 1 82 . 1 . 1 9 9 DG H4' H 1 4.48 . . 1 . . . . X 9 DG H4' . 36674 1 83 . 1 . 1 9 9 DG H5' H 1 4.16 . . . . . . . X 9 DG H5' . 36674 1 84 . 1 . 1 9 9 DG H5'' H 1 4.20 . . . . . . . X 9 DG H5'' . 36674 1 85 . 1 . 1 9 9 DG H8 H 1 7.80 . . 1 . . . . X 9 DG H8 . 36674 1 86 . 1 . 1 10 10 DG H1 H 1 10.97 . . 1 . . . . X 10 DG H1 . 36674 1 87 . 1 . 1 10 10 DG H1' H 1 6.03 . . 1 . . . . X 10 DG H1' . 36674 1 88 . 1 . 1 10 10 DG H2' H 1 2.63 . . . . . . . X 10 DG H2' . 36674 1 89 . 1 . 1 10 10 DG H2'' H 1 2.77 . . . . . . . X 10 DG H2'' . 36674 1 90 . 1 . 1 10 10 DG H3' H 1 5.01 . . 1 . . . . X 10 DG H3' . 36674 1 91 . 1 . 1 10 10 DG H4' H 1 4.45 . . 1 . . . . X 10 DG H4' . 36674 1 92 . 1 . 1 10 10 DG H5' H 1 4.24 . . . . . . . X 10 DG H5' . 36674 1 93 . 1 . 1 10 10 DG H5'' H 1 4.29 . . . . . . . X 10 DG H5'' . 36674 1 94 . 1 . 1 10 10 DG H8 H 1 7.80 . . 1 . . . . X 10 DG H8 . 36674 1 95 . 1 . 1 11 11 DC H1' H 1 6.26 . . 1 . . . . X 11 DC H1' . 36674 1 96 . 1 . 1 11 11 DC H2' H 1 2.24 . . . . . . . X 11 DC H2' . 36674 1 97 . 1 . 1 11 11 DC H2'' H 1 2.55 . . . . . . . X 11 DC H2'' . 36674 1 98 . 1 . 1 11 11 DC H3' H 1 4.79 . . 1 . . . . X 11 DC H3' . 36674 1 99 . 1 . 1 11 11 DC H4' H 1 4.11 . . 1 . . . . X 11 DC H4' . 36674 1 100 . 1 . 1 11 11 DC H5 H 1 6.14 . . 1 . . . . X 11 DC H5 . 36674 1 101 . 1 . 1 11 11 DC H5' H 1 3.85 . . . . . . . X 11 DC H5' . 36674 1 102 . 1 . 1 11 11 DC H5'' H 1 3.94 . . . . . . . X 11 DC H5'' . 36674 1 103 . 1 . 1 11 11 DC H6 H 1 7.88 . . 1 . . . . X 11 DC H6 . 36674 1 104 . 1 . 1 12 12 DG H1' H 1 6.13 . . 1 . . . . X 12 DG H1' . 36674 1 105 . 1 . 1 12 12 DG H2' H 1 2.66 . . . . . . . X 12 DG H2' . 36674 1 106 . 1 . 1 12 12 DG H2'' H 1 2.66 . . . . . . . X 12 DG H2'' . 36674 1 107 . 1 . 1 12 12 DG H3' H 1 5.00 . . 1 . . . . X 12 DG H3' . 36674 1 108 . 1 . 1 12 12 DG H4' H 1 4.42 . . 1 . . . . X 12 DG H4' . 36674 1 109 . 1 . 1 12 12 DG H5' H 1 4.12 . . . . . . . X 12 DG H5' . 36674 1 110 . 1 . 1 12 12 DG H5'' H 1 4.23 . . . . . . . X 12 DG H5'' . 36674 1 111 . 1 . 1 12 12 DG H8 H 1 7.98 . . 1 . . . . X 12 DG H8 . 36674 1 112 . 1 . 1 13 13 DA H1' H 1 6.52 . . 1 . . . . X 13 DA H1' . 36674 1 113 . 1 . 1 13 13 DA H2 H 1 8.18 . . 1 . . . . X 13 DA H2 . 36674 1 114 . 1 . 1 13 13 DA H2' H 1 2.80 . . . . . . . X 13 DA H2' . 36674 1 115 . 1 . 1 13 13 DA H2'' H 1 2.80 . . . . . . . X 13 DA H2'' . 36674 1 116 . 1 . 1 13 13 DA H3' H 1 5.11 . . 1 . . . . X 13 DA H3' . 36674 1 117 . 1 . 1 13 13 DA H4' H 1 4.58 . . 1 . . . . X 13 DA H4' . 36674 1 118 . 1 . 1 13 13 DA H5' H 1 4.23 . . . . . . . X 13 DA H5' . 36674 1 119 . 1 . 1 13 13 DA H5'' H 1 4.26 . . . . . . . X 13 DA H5'' . 36674 1 120 . 1 . 1 13 13 DA H8 H 1 8.47 . . 1 . . . . X 13 DA H8 . 36674 1 121 . 1 . 1 14 14 DG H1 H 1 11.40 . . 1 . . . . X 14 DG H1 . 36674 1 122 . 1 . 1 14 14 DG H1' H 1 6.10 . . 1 . . . . X 14 DG H1' . 36674 1 123 . 1 . 1 14 14 DG H2' H 1 2.64 . . . . . . . X 14 DG H2' . 36674 1 124 . 1 . 1 14 14 DG H2'' H 1 2.94 . . . . . . . X 14 DG H2'' . 36674 1 125 . 1 . 1 14 14 DG H3' H 1 5.02 . . 1 . . . . X 14 DG H3' . 36674 1 126 . 1 . 1 14 14 DG H4' H 1 4.51 . . 1 . . . . X 14 DG H4' . 36674 1 127 . 1 . 1 14 14 DG H5' H 1 4.21 . . . . . . . X 14 DG H5' . 36674 1 128 . 1 . 1 14 14 DG H5'' H 1 4.21 . . . . . . . X 14 DG H5'' . 36674 1 129 . 1 . 1 14 14 DG H8 H 1 8.02 . . 1 . . . . X 14 DG H8 . 36674 1 130 . 1 . 1 15 15 DG H1 H 1 11.08 . . 1 . . . . X 15 DG H1 . 36674 1 131 . 1 . 1 15 15 DG H1' H 1 6.17 . . 1 . . . . X 15 DG H1' . 36674 1 132 . 1 . 1 15 15 DG H2' H 1 2.64 . . . . . . . X 15 DG H2' . 36674 1 133 . 1 . 1 15 15 DG H2'' H 1 2.97 . . . . . . . X 15 DG H2'' . 36674 1 134 . 1 . 1 15 15 DG H3' H 1 5.03 . . 1 . . . . X 15 DG H3' . 36674 1 135 . 1 . 1 15 15 DG H4' H 1 4.56 . . 1 . . . . X 15 DG H4' . 36674 1 136 . 1 . 1 15 15 DG H5' H 1 4.30 . . . . . . . X 15 DG H5' . 36674 1 137 . 1 . 1 15 15 DG H5'' H 1 4.30 . . . . . . . X 15 DG H5'' . 36674 1 138 . 1 . 1 15 15 DG H8 H 1 7.72 . . 1 . . . . X 15 DG H8 . 36674 1 139 . 1 . 1 16 16 DG H1 H 1 10.71 . . 1 . . . . X 16 DG H1 . 36674 1 140 . 1 . 1 16 16 DG H1' H 1 6.42 . . 1 . . . . X 16 DG H1' . 36674 1 141 . 1 . 1 16 16 DG H2' H 1 2.80 . . . . . . . X 16 DG H2' . 36674 1 142 . 1 . 1 16 16 DG H2'' H 1 2.68 . . . . . . . X 16 DG H2'' . 36674 1 143 . 1 . 1 16 16 DG H3' H 1 5.16 . . 1 . . . . X 16 DG H3' . 36674 1 144 . 1 . 1 16 16 DG H4' H 1 4.63 . . 1 . . . . X 16 DG H4' . 36674 1 145 . 1 . 1 16 16 DG H5' H 1 4.32 . . . . . . . X 16 DG H5' . 36674 1 146 . 1 . 1 16 16 DG H5'' H 1 4.38 . . . . . . . X 16 DG H5'' . 36674 1 147 . 1 . 1 16 16 DG H8 H 1 7.78 . . 1 . . . . X 16 DG H8 . 36674 1 148 . 1 . 1 17 17 DC H1' H 1 6.50 . . 1 . . . . X 17 DC H1' . 36674 1 149 . 1 . 1 17 17 DC H2' H 1 2.43 . . . . . . . X 17 DC H2' . 36674 1 150 . 1 . 1 17 17 DC H2'' H 1 2.74 . . . . . . . X 17 DC H2'' . 36674 1 151 . 1 . 1 17 17 DC H3' H 1 5.09 . . 1 . . . . X 17 DC H3' . 36674 1 152 . 1 . 1 17 17 DC H4' H 1 4.60 . . 1 . . . . X 17 DC H4' . 36674 1 153 . 1 . 1 17 17 DC H5 H 1 6.21 . . 1 . . . . X 17 DC H5 . 36674 1 154 . 1 . 1 17 17 DC H5' H 1 4.31 . . . . . . . X 17 DC H5' . 36674 1 155 . 1 . 1 17 17 DC H5'' H 1 4.40 . . . . . . . X 17 DC H5'' . 36674 1 156 . 1 . 1 17 17 DC H6 H 1 8.06 . . 1 . . . . X 17 DC H6 . 36674 1 157 . 1 . 1 18 18 DG H1 H 1 11.38 . . 1 . . . . X 18 DG H1 . 36674 1 158 . 1 . 1 18 18 DG H1' H 1 6.05 . . 1 . . . . X 18 DG H1' . 36674 1 159 . 1 . 1 18 18 DG H2' H 1 2.38 . . . . . . . X 18 DG H2' . 36674 1 160 . 1 . 1 18 18 DG H2'' H 1 2.84 . . . . . . . X 18 DG H2'' . 36674 1 161 . 1 . 1 18 18 DG H3' H 1 5.11 . . 1 . . . . X 18 DG H3' . 36674 1 162 . 1 . 1 18 18 DG H4' H 1 4.44 . . 1 . . . . X 18 DG H4' . 36674 1 163 . 1 . 1 18 18 DG H5' H 1 4.26 . . . . . . . X 18 DG H5' . 36674 1 164 . 1 . 1 18 18 DG H5'' H 1 4.33 . . . . . . . X 18 DG H5'' . 36674 1 165 . 1 . 1 18 18 DG H8 H 1 7.88 . . 1 . . . . X 18 DG H8 . 36674 1 166 . 1 . 1 19 19 DG H1 H 1 11.25 . . 1 . . . . X 19 DG H1 . 36674 1 167 . 1 . 1 19 19 DG H1' H 1 6.02 . . 1 . . . . X 19 DG H1' . 36674 1 168 . 1 . 1 19 19 DG H2' H 1 2.71 . . . . . . . X 19 DG H2' . 36674 1 169 . 1 . 1 19 19 DG H2'' H 1 2.65 . . . . . . . X 19 DG H2'' . 36674 1 170 . 1 . 1 19 19 DG H3' H 1 5.10 . . 1 . . . . X 19 DG H3' . 36674 1 171 . 1 . 1 19 19 DG H4' H 1 4.51 . . 1 . . . . X 19 DG H4' . 36674 1 172 . 1 . 1 19 19 DG H5' H 1 4.22 . . . . . . . X 19 DG H5' . 36674 1 173 . 1 . 1 19 19 DG H5'' H 1 4.30 . . . . . . . X 19 DG H5'' . 36674 1 174 . 1 . 1 19 19 DG H8 H 1 7.86 . . 1 . . . . X 19 DG H8 . 36674 1 175 . 1 . 1 20 20 DG H1 H 1 10.70 . . 1 . . . . X 20 DG H1 . 36674 1 176 . 1 . 1 20 20 DG H1' H 1 6.12 . . 1 . . . . X 20 DG H1' . 36674 1 177 . 1 . 1 20 20 DG H2' H 1 2.19 . . . . . . . X 20 DG H2' . 36674 1 178 . 1 . 1 20 20 DG H2'' H 1 2.38 . . . . . . . X 20 DG H2'' . 36674 1 179 . 1 . 1 20 20 DG H3' H 1 5.02 . . 1 . . . . X 20 DG H3' . 36674 1 180 . 1 . 1 20 20 DG H4' H 1 4.45 . . 1 . . . . X 20 DG H4' . 36674 1 181 . 1 . 1 20 20 DG H5' H 1 4.21 . . . . . . . X 20 DG H5' . 36674 1 182 . 1 . 1 20 20 DG H5'' H 1 4.27 . . . . . . . X 20 DG H5'' . 36674 1 183 . 1 . 1 20 20 DG H8 H 1 7.48 . . 1 . . . . X 20 DG H8 . 36674 1 184 . 1 . 1 21 21 DA H1' H 1 6.12 . . 1 . . . . X 21 DA H1' . 36674 1 185 . 1 . 1 21 21 DA H2 H 1 7.71 . . 1 . . . . X 21 DA H2 . 36674 1 186 . 1 . 1 21 21 DA H2' H 1 2.66 . . . . . . . X 21 DA H2' . 36674 1 187 . 1 . 1 21 21 DA H2'' H 1 2.65 . . . . . . . X 21 DA H2'' . 36674 1 188 . 1 . 1 21 21 DA H3' H 1 4.98 . . 1 . . . . X 21 DA H3' . 36674 1 189 . 1 . 1 21 21 DA H4' H 1 4.40 . . 1 . . . . X 21 DA H4' . 36674 1 190 . 1 . 1 21 21 DA H5' H 1 4.08 . . . . . . . X 21 DA H5' . 36674 1 191 . 1 . 1 21 21 DA H5'' H 1 4.15 . . . . . . . X 21 DA H5'' . 36674 1 192 . 1 . 1 21 21 DA H8 H 1 8.28 . . 1 . . . . X 21 DA H8 . 36674 1 193 . 1 . 1 22 22 DG H1' H 1 5.76 . . 1 . . . . X 22 DG H1' . 36674 1 194 . 1 . 1 22 22 DG H2' H 1 2.48 . . . . . . . X 22 DG H2' . 36674 1 195 . 1 . 1 22 22 DG H2'' H 1 2.37 . . . . . . . X 22 DG H2'' . 36674 1 196 . 1 . 1 22 22 DG H3' H 1 4.79 . . 1 . . . . X 22 DG H3' . 36674 1 197 . 1 . 1 22 22 DG H4' H 1 4.14 . . 1 . . . . X 22 DG H4' . 36674 1 198 . 1 . 1 22 22 DG H5' H 1 4.04 . . . . . . . X 22 DG H5' . 36674 1 199 . 1 . 1 22 22 DG H5'' H 1 4.04 . . . . . . . X 22 DG H5'' . 36674 1 200 . 1 . 1 22 22 DG H8 H 1 7.71 . . 1 . . . . X 22 DG H8 . 36674 1 201 . 1 . 1 23 23 DC H1' H 1 6.03 . . 1 . . . . X 23 DC H1' . 36674 1 202 . 1 . 1 23 23 DC H2' H 1 2.06 . . . . . . . X 23 DC H2' . 36674 1 203 . 1 . 1 23 23 DC H2'' H 1 2.20 . . . . . . . X 23 DC H2'' . 36674 1 204 . 1 . 1 23 23 DC H3' H 1 4.39 . . 1 . . . . X 23 DC H3' . 36674 1 205 . 1 . 1 23 23 DC H4' H 1 3.92 . . 1 . . . . X 23 DC H4' . 36674 1 206 . 1 . 1 23 23 DC H5 H 1 5.74 . . 1 . . . . X 23 DC H5 . 36674 1 207 . 1 . 1 23 23 DC H5' H 1 3.92 . . . . . . . X 23 DC H5' . 36674 1 208 . 1 . 1 23 23 DC H5'' H 1 3.92 . . . . . . . X 23 DC H5'' . 36674 1 209 . 1 . 1 23 23 DC H6 H 1 7.61 . . 1 . . . . X 23 DC H6 . 36674 1 210 . 2 . 2 1 1 BER H101 H 1 2.78 . . . . . . . X 101 BER H101 . 36674 1 211 . 2 . 2 1 1 BER H102 H 1 2.84 . . . . . . . X 101 BER H102 . 36674 1 212 . 2 . 2 1 1 BER H131 H 1 7.35 . . 1 . . . . X 101 BER H131 . 36674 1 213 . 2 . 2 1 1 BER H161 H 1 7.52 . . 1 . . . . X 101 BER H161 . 36674 1 214 . 2 . 2 1 1 BER H171 H 1 5.86 . . . . . . . X 101 BER H171 . 36674 1 215 . 2 . 2 1 1 BER H172 H 1 5.88 . . . . . . . X 101 BER H172 . 36674 1 216 . 2 . 2 1 1 BER H191 H 1 3.80 . . 1 . . . . X 101 BER H191 . 36674 1 217 . 2 . 2 1 1 BER H192 H 1 3.80 . . 1 . . . . X 101 BER H192 . 36674 1 218 . 2 . 2 1 1 BER H193 H 1 3.80 . . 1 . . . . X 101 BER H193 . 36674 1 219 . 2 . 2 1 1 BER H201 H 1 3.87 . . 1 . . . . X 101 BER H201 . 36674 1 220 . 2 . 2 1 1 BER H202 H 1 3.87 . . 1 . . . . X 101 BER H202 . 36674 1 221 . 2 . 2 1 1 BER H203 H 1 3.87 . . 1 . . . . X 101 BER H203 . 36674 1 222 . 2 . 2 1 1 BER H31 H 1 7.98 . . 1 . . . . X 101 BER H31 . 36674 1 223 . 2 . 2 1 1 BER H51 H 1 6.82 . . 1 . . . . X 101 BER H51 . 36674 1 224 . 2 . 2 1 1 BER H61 H 1 9.13 . . 1 . . . . X 101 BER H61 . 36674 1 225 . 2 . 2 1 1 BER H71 H 1 4.65 . . . . . . . X 101 BER H71 . 36674 1 226 . 2 . 2 1 1 BER H72 H 1 4.65 . . . . . . . X 101 BER H72 . 36674 1 227 . 2 . 2 1 1 BER H91 H 1 6.21 . . 1 . . . . X 101 BER H91 . 36674 1 228 . 3 . 2 2 2 BER H101 H 1 2.78 . . . . . . . X 102 BER H101 . 36674 1 229 . 3 . 2 2 2 BER H102 H 1 2.84 . . . . . . . X 102 BER H102 . 36674 1 230 . 3 . 2 2 2 BER H131 H 1 7.35 . . 1 . . . . X 102 BER H131 . 36674 1 231 . 3 . 2 2 2 BER H161 H 1 7.52 . . 1 . . . . X 102 BER H161 . 36674 1 232 . 3 . 2 2 2 BER H171 H 1 5.86 . . . . . . . X 102 BER H171 . 36674 1 233 . 3 . 2 2 2 BER H172 H 1 5.88 . . . . . . . X 102 BER H172 . 36674 1 234 . 3 . 2 2 2 BER H191 H 1 3.80 . . 1 . . . . X 102 BER H191 . 36674 1 235 . 3 . 2 2 2 BER H192 H 1 3.80 . . 1 . . . . X 102 BER H192 . 36674 1 236 . 3 . 2 2 2 BER H193 H 1 3.80 . . 1 . . . . X 102 BER H193 . 36674 1 237 . 3 . 2 2 2 BER H201 H 1 3.87 . . 1 . . . . X 102 BER H201 . 36674 1 238 . 3 . 2 2 2 BER H202 H 1 3.87 . . 1 . . . . X 102 BER H202 . 36674 1 239 . 3 . 2 2 2 BER H203 H 1 3.87 . . 1 . . . . X 102 BER H203 . 36674 1 240 . 3 . 2 2 2 BER H31 H 1 7.98 . . 1 . . . . X 102 BER H31 . 36674 1 241 . 3 . 2 2 2 BER H51 H 1 6.82 . . 1 . . . . X 102 BER H51 . 36674 1 242 . 3 . 2 2 2 BER H61 H 1 9.13 . . 1 . . . . X 102 BER H61 . 36674 1 243 . 3 . 2 2 2 BER H71 H 1 4.65 . . . . . . . X 102 BER H71 . 36674 1 244 . 3 . 2 2 2 BER H72 H 1 4.65 . . . . . . . X 102 BER H72 . 36674 1 245 . 3 . 2 2 2 BER H91 H 1 6.21 . . 1 . . . . X 102 BER H91 . 36674 1 stop_ save_