data_34553 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34553 _Entry.Title ; RNA duplex with a cytosine bulge in complex with berberine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-08-19 _Entry.Accession_date 2020-08-19 _Entry.Last_release_date 2020-09-10 _Entry.Original_release_date 2020-09-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 P. Podbevsek P. . . . 34553 2 J. Plavec J. . . . 34553 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID RNA . 34553 berberine . 34553 'cytosine bulge' . 34553 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34553 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 116 34553 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-03-08 . original BMRB . 34553 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7A3Y 'BMRB Entry Tracking System' 34553 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34553 _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 ; Interaction between berberine and RNA for the exploration of phytochemicals role ; _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 P. Podbevsek P. . . . 34553 1 2 J. Plavec J. . . . 34553 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34553 _Assembly.ID 1 _Assembly.Name 'RNA-A chain A, RNA-A chain B' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34553 1 2 unit_2 2 $entity_2 B B yes . . . . . . 34553 1 3 unit_3 3 $entity_BER C A no . . . . . . 34553 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34553 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCAGCUCGUCCUG ; _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 13 _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 4109.478 _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 . G . 34553 1 2 . C . 34553 1 3 . A . 34553 1 4 . G . 34553 1 5 . C . 34553 1 6 . U . 34553 1 7 . C . 34553 1 8 . G . 34553 1 9 . U . 34553 1 10 . C . 34553 1 11 . C . 34553 1 12 . U . 34553 1 13 . G . 34553 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 . G 1 1 34553 1 . C 2 2 34553 1 . A 3 3 34553 1 . G 4 4 34553 1 . C 5 5 34553 1 . U 6 6 34553 1 . C 7 7 34553 1 . G 8 8 34553 1 . U 9 9 34553 1 . C 10 10 34553 1 . C 11 11 34553 1 . U 12 12 34553 1 . G 13 13 34553 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34553 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CAGGAUAGCUGC ; _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3851.360 _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 . C . 34553 2 2 . A . 34553 2 3 . G . 34553 2 4 . G . 34553 2 5 . A . 34553 2 6 . U . 34553 2 7 . A . 34553 2 8 . G . 34553 2 9 . C . 34553 2 10 . U . 34553 2 11 . G . 34553 2 12 . C . 34553 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . C 1 1 34553 2 . A 2 2 34553 2 . G 3 3 34553 2 . G 4 4 34553 2 . A 5 5 34553 2 . U 6 6 34553 2 . A 7 7 34553 2 . G 8 8 34553 2 . C 9 9 34553 2 . U 10 10 34553 2 . G 11 11 34553 2 . C 12 12 34553 2 stop_ save_ save_entity_BER _Entity.Sf_category entity _Entity.Sf_framecode entity_BER _Entity.Entry_ID 34553 _Entity.ID 3 _Entity.BMRB_code BER _Entity.Name entity_BER _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 BER _Entity.Nonpolymer_comp_label $chem_comp_BER _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BERBERINE BMRB 34553 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID BERBERINE BMRB 34553 3 BER 'Three letter code' 34553 3 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 BER $chem_comp_BER 34553 3 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 34553 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 34553 1 2 2 $entity_2 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 34553 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 34553 _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' . . . . . . . . . . . . . . . . 34553 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34553 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 34553 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 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 . _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 '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 34553 BER COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34553 BER COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC SMILES CACTVS 3.341 34553 BER COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC SMILES_CANONICAL CACTVS 3.341 34553 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 34553 BER O1c2c(OC1)cc5c(c2)c4cc3ccc(OC)c(OC)c3c[n+]4CC5 SMILES ACDLabs 10.04 34553 BER YBHILYKTIRIUTE-UHFFFAOYSA-N InChIKey InChI 1.03 34553 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 34553 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 yes no . . . . 109.426 . 45.703 . 92.527 . -0.540 -0.194 0.013 1 . 34553 BER C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 108.127 . 45.512 . 91.775 . -2.025 -0.139 0.014 2 . 34553 BER N1 N1 N1 N1 . N . . N 1 . . . 1 yes no . . . . 110.670 . 45.869 . 91.777 . 0.078 -1.379 -0.033 3 . 34553 BER C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 109.444 . 45.704 . 93.976 . 0.171 0.993 0.038 4 . 34553 BER C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 108.151 . 45.226 . 90.292 . -2.739 -1.294 0.327 5 . 34553 BER C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 106.865 . 45.566 . 92.491 . -2.676 1.067 -0.264 6 . 34553 BER C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 111.918 . 46.001 . 92.495 . 1.391 -1.476 0.008 7 . 34553 BER C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 110.680 . 45.888 . 90.228 . -0.697 -2.620 -0.141 8 . 34553 BER C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 110.680 . 45.846 . 94.671 . 1.573 0.945 0.066 9 . 34553 BER C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 106.895 . 45.024 . 89.600 . -4.124 -1.310 0.330 10 . 34553 BER C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 109.488 . 45.143 . 89.503 . -1.975 -2.544 0.686 11 . 34553 BER C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 105.635 . 45.359 . 91.789 . -4.062 1.054 -0.257 12 . 34553 BER C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 111.949 . 45.985 . 93.943 . 2.197 -0.332 0.067 13 . 34553 BER C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 110.667 . 45.841 . 96.079 . 2.360 2.105 0.098 14 . 34553 BER C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 105.632 . 45.088 . 90.342 . -4.777 -0.121 0.030 15 . 34553 BER O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 104.334 . 45.356 . 92.234 . -4.942 2.053 -0.494 16 . 34553 BER C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 113.224 . 46.107 . 94.679 . 3.601 -0.411 0.117 17 . 34553 BER C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 111.894 . 45.967 . 96.814 . 3.718 2.001 0.144 18 . 34553 BER O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 104.302 . 44.932 . 89.927 . -6.101 0.148 -0.040 19 . 34553 BER C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 103.527 . 44.779 . 91.146 . -6.206 1.586 0.023 20 . 34553 BER C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 113.188 . 46.093 . 96.162 . 4.343 0.753 0.159 21 . 34553 BER O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 114.441 . 46.227 . 93.930 . 4.220 -1.621 0.129 22 . 34553 BER O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 114.393 . 46.211 . 96.949 . 5.701 0.683 0.210 23 . 34553 BER C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 115.772 . 46.352 . 94.530 . 4.458 -1.976 -1.234 24 . 34553 BER C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 114.392 . 46.207 . 98.420 . 6.183 2.028 0.237 25 . 34553 BER H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 108.510 . 45.596 . 94.553 . -0.345 1.941 0.035 26 . 34553 BER H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 106.840 . 45.765 . 93.575 . -2.123 1.970 -0.474 27 . 34553 BER H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 112.858 . 46.115 . 91.930 . 1.853 -2.452 -0.003 28 . 34553 BER H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . 110.738 . 46.941 . 89.866 . -0.090 -3.453 0.214 29 . 34553 BER H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . 111.652 . 45.490 . 89.854 . -0.957 -2.790 -1.186 30 . 34553 BER H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . 106.900 . 44.822 . 88.515 . -4.675 -2.212 0.557 31 . 34553 BER H101 H101 H101 1H10 . H . . N 0 . . . 0 no no . . . . 109.755 . 44.083 . 89.283 . -1.721 -2.522 1.746 32 . 34553 BER H102 H102 H102 2H10 . H . . N 0 . . . 0 no no . . . . 109.359 . 45.517 . 88.460 . -2.593 -3.418 0.480 33 . 34553 BER H131 H131 H131 1H13 . H . . N 0 . . . 0 no no . . . . 109.701 . 45.739 . 96.602 . 1.891 3.078 0.086 34 . 34553 BER H161 H161 H161 1H16 . H . . N 0 . . . 0 no no . . . . 111.840 . 45.967 . 97.915 . 4.319 2.898 0.169 35 . 34553 BER H171 H171 H171 1H17 . H . . N 0 . . . 0 no no . . . . 103.214 . 43.726 . 91.340 . -6.341 1.914 1.054 36 . 34553 BER H172 H172 H172 2H17 . H . . N 0 . . . 0 no no . . . . 102.504 . 45.217 . 91.075 . -7.027 1.937 -0.601 37 . 34553 BER H191 H191 H191 1H19 . H . . N 0 . . . 0 no no . . . . 116.718 . 46.445 . 93.947 . 4.956 -2.945 -1.276 38 . 34553 BER H192 H192 H192 2H19 . H . . N 0 . . . 0 no no . . . . 115.733 . 47.220 . 95.228 . 3.508 -2.033 -1.766 39 . 34553 BER H193 H193 H193 3H19 . H . . N 0 . . . 0 no no . . . . 115.899 . 45.486 . 95.221 . 5.091 -1.222 -1.701 40 . 34553 BER H201 H201 H201 1H20 . H . . N 0 . . . 0 no no . . . . 115.322 . 46.298 . 99.027 . 7.273 2.022 0.279 41 . 34553 BER H202 H202 H202 2H20 . H . . N 0 . . . 0 no no . . . . 113.694 . 47.009 . 98.755 . 5.857 2.549 -0.662 42 . 34553 BER H203 H203 H203 3H20 . H . . N 0 . . . 0 no no . . . . 113.866 . 45.280 . 98.750 . 5.789 2.537 1.117 43 . 34553 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 yes N 1 . 34553 BER 2 . DOUB C1 N1 yes N 2 . 34553 BER 3 . SING C1 C3 yes N 3 . 34553 BER 4 . DOUB C2 C4 yes N 4 . 34553 BER 5 . SING C2 C5 yes N 5 . 34553 BER 6 . SING N1 C6 yes N 6 . 34553 BER 7 . SING N1 C7 no N 7 . 34553 BER 8 . DOUB C3 C8 yes N 8 . 34553 BER 9 . SING C3 H31 no N 9 . 34553 BER 10 . SING C4 C9 yes N 10 . 34553 BER 11 . SING C4 C10 no N 11 . 34553 BER 12 . DOUB C5 C11 yes N 12 . 34553 BER 13 . SING C5 H51 no N 13 . 34553 BER 14 . DOUB C6 C12 yes N 14 . 34553 BER 15 . SING C6 H61 no N 15 . 34553 BER 16 . SING C7 C10 no N 16 . 34553 BER 17 . SING C7 H71 no N 17 . 34553 BER 18 . SING C7 H72 no N 18 . 34553 BER 19 . SING C8 C12 yes N 19 . 34553 BER 20 . SING C8 C13 yes N 20 . 34553 BER 21 . DOUB C9 C14 yes N 21 . 34553 BER 22 . SING C9 H91 no N 22 . 34553 BER 23 . SING C10 H101 no N 23 . 34553 BER 24 . SING C10 H102 no N 24 . 34553 BER 25 . SING C11 C14 yes N 25 . 34553 BER 26 . SING C11 O1 no N 26 . 34553 BER 27 . SING C12 C15 yes N 27 . 34553 BER 28 . DOUB C13 C16 yes N 28 . 34553 BER 29 . SING C13 H131 no N 29 . 34553 BER 30 . SING C14 O2 no N 30 . 34553 BER 31 . SING O1 C17 no N 31 . 34553 BER 32 . DOUB C15 C18 yes N 32 . 34553 BER 33 . SING C15 O3 no N 33 . 34553 BER 34 . SING C16 C18 yes N 34 . 34553 BER 35 . SING C16 H161 no N 35 . 34553 BER 36 . SING O2 C17 no N 36 . 34553 BER 37 . SING C17 H171 no N 37 . 34553 BER 38 . SING C17 H172 no N 38 . 34553 BER 39 . SING C18 O4 no N 39 . 34553 BER 40 . SING O3 C19 no N 40 . 34553 BER 41 . SING O4 C20 no N 41 . 34553 BER 42 . SING C19 H191 no N 42 . 34553 BER 43 . SING C19 H192 no N 43 . 34553 BER 44 . SING C19 H193 no N 44 . 34553 BER 45 . SING C20 H201 no N 45 . 34553 BER 46 . SING C20 H202 no N 46 . 34553 BER 47 . SING C20 H203 no N 47 . 34553 BER stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34553 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM RNA-A chain A, 0.3 mM RNA-A chain B, 100 mM sodium chloride, 10 mM sodium phosphate, 1 mM EDTA, 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 'RNA-A chain A' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.3 . . mM . . . . 34553 1 2 'RNA-A chain B' 'natural abundance' 1 $assembly 2 $entity_2 . . 0.3 . . mM . . . . 34553 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34553 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 34553 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 34553 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 34553 _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' 110 . mM 34553 1 pH 7 . pH 34553 1 pressure 1 . atm 34553 1 temperature 298 . K 34553 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34553 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 3.0.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34553 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34553 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34553 _Software.ID 2 _Software.Type . _Software.Name Amber _Software.Version 20 _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' . . 34553 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34553 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34553 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS800 _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 34553 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian VNMRS800 . 800 . . . 34553 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 34553 _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 NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34553 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34553 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 34553 _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 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 34553 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 34553 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' . . . 34553 1 2 '2D 1H-1H TOCSY' . . . 34553 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 G H1' H 1 5.669 0.002 . 1 . . . . A 1 G H1' . 34553 1 2 . 1 . 1 1 1 G H8 H 1 8.013 0.001 . 1 . . . . A 1 G H8 . 34553 1 3 . 1 . 1 2 2 C H1' H 1 5.585 0.001 . 1 . . . . A 2 C H1' . 34553 1 4 . 1 . 1 2 2 C H5 H 1 5.263 0.000 . 1 . . . . A 2 C H5 . 34553 1 5 . 1 . 1 2 2 C H6 H 1 7.816 0.001 . 1 . . . . A 2 C H6 . 34553 1 6 . 1 . 1 2 2 C H41 H 1 8.470 0.000 . 1 . . . . A 2 C H41 . 34553 1 7 . 1 . 1 2 2 C H42 H 1 6.715 0.000 . 1 . . . . A 2 C H42 . 34553 1 8 . 1 . 1 3 3 A H1' H 1 5.936 0.001 . 1 . . . . A 3 A H1' . 34553 1 9 . 1 . 1 3 3 A H2 H 1 7.027 0.001 . 1 . . . . A 3 A H2 . 34553 1 10 . 1 . 1 3 3 A H8 H 1 7.991 0.000 . 1 . . . . A 3 A H8 . 34553 1 11 . 1 . 1 4 4 G H1 H 1 13.252 0.000 . 1 . . . . A 4 G H1 . 34553 1 12 . 1 . 1 4 4 G H1' H 1 5.438 0.000 . 1 . . . . A 4 G H1' . 34553 1 13 . 1 . 1 4 4 G H8 H 1 7.053 0.000 . 1 . . . . A 4 G H8 . 34553 1 14 . 1 . 1 5 5 C H1' H 1 5.382 0.012 . 1 . . . . A 5 C H1' . 34553 1 15 . 1 . 1 5 5 C H5 H 1 5.017 0.001 . 1 . . . . A 5 C H5 . 34553 1 16 . 1 . 1 5 5 C H6 H 1 7.537 0.001 . 1 . . . . A 5 C H6 . 34553 1 17 . 1 . 1 5 5 C H41 H 1 8.226 0.001 . 1 . . . . A 5 C H41 . 34553 1 18 . 1 . 1 5 5 C H42 H 1 6.718 0.000 . 1 . . . . A 5 C H42 . 34553 1 19 . 1 . 1 6 6 U H1' H 1 5.639 0.003 . 1 . . . . A 6 U H1' . 34553 1 20 . 1 . 1 6 6 U H3 H 1 13.479 0.000 . 1 . . . . A 6 U H3 . 34553 1 21 . 1 . 1 6 6 U H5 H 1 5.359 0.000 . 1 . . . . A 6 U H5 . 34553 1 22 . 1 . 1 6 6 U H6 H 1 7.601 0.000 . 1 . . . . A 6 U H6 . 34553 1 23 . 1 . 1 7 7 C H1' H 1 6.281 0.001 . 1 . . . . A 7 C H1' . 34553 1 24 . 1 . 1 7 7 C H2' H 1 4.480 0.001 . 1 . . . . A 7 C H2' . 34553 1 25 . 1 . 1 7 7 C H5 H 1 6.321 0.001 . 1 . . . . A 7 C H5 . 34553 1 26 . 1 . 1 7 7 C H6 H 1 7.973 0.000 . 1 . . . . A 7 C H6 . 34553 1 27 . 1 . 1 7 7 C H41 H 1 7.882 0.001 . 1 . . . . A 7 C H41 . 34553 1 28 . 1 . 1 7 7 C H42 H 1 6.863 0.005 . 1 . . . . A 7 C H42 . 34553 1 29 . 1 . 1 8 8 G H1 H 1 10.268 0.000 . 1 . . . . A 8 G H1 . 34553 1 30 . 1 . 1 8 8 G H1' H 1 6.075 0.000 . 1 . . . . A 8 G H1' . 34553 1 31 . 1 . 1 8 8 G H8 H 1 7.822 0.000 . 1 . . . . A 8 G H8 . 34553 1 32 . 1 . 1 9 9 U H1' H 1 5.494 0.003 . 1 . . . . A 9 U H1' . 34553 1 33 . 1 . 1 9 9 U H3 H 1 14.089 0.000 . 1 . . . . A 9 U H3 . 34553 1 34 . 1 . 1 9 9 U H5 H 1 5.219 0.000 . 1 . . . . A 9 U H5 . 34553 1 35 . 1 . 1 9 9 U H6 H 1 7.810 0.001 . 1 . . . . A 9 U H6 . 34553 1 36 . 1 . 1 10 10 C H1' H 1 5.530 0.001 . 1 . . . . A 10 C H1' . 34553 1 37 . 1 . 1 10 10 C H5 H 1 5.570 0.001 . 1 . . . . A 10 C H5 . 34553 1 38 . 1 . 1 10 10 C H6 H 1 7.860 0.001 . 1 . . . . A 10 C H6 . 34553 1 39 . 1 . 1 10 10 C H41 H 1 8.173 0.000 . 1 . . . . A 10 C H41 . 34553 1 40 . 1 . 1 10 10 C H42 H 1 6.860 0.000 . 1 . . . . A 10 C H42 . 34553 1 41 . 1 . 1 11 11 C H1' H 1 5.419 0.005 . 1 . . . . A 11 C H1' . 34553 1 42 . 1 . 1 11 11 C H5 H 1 5.439 0.002 . 1 . . . . A 11 C H5 . 34553 1 43 . 1 . 1 11 11 C H6 H 1 7.734 0.001 . 1 . . . . A 11 C H6 . 34553 1 44 . 1 . 1 11 11 C H41 H 1 8.318 0.000 . 1 . . . . A 11 C H41 . 34553 1 45 . 1 . 1 11 11 C H42 H 1 6.806 0.001 . 1 . . . . A 11 C H42 . 34553 1 46 . 1 . 1 12 12 U H1' H 1 5.479 0.001 . 1 . . . . A 12 U H1' . 34553 1 47 . 1 . 1 12 12 U H3 H 1 13.721 0.000 . 1 . . . . A 12 U H3 . 34553 1 48 . 1 . 1 12 12 U H5 H 1 5.375 0.001 . 1 . . . . A 12 U H5 . 34553 1 49 . 1 . 1 12 12 U H6 H 1 7.779 0.002 . 1 . . . . A 12 U H6 . 34553 1 50 . 1 . 1 13 13 G H1' H 1 5.835 0.001 . 1 . . . . A 13 G H1' . 34553 1 51 . 1 . 1 13 13 G H8 H 1 7.694 0.002 . 1 . . . . A 13 G H8 . 34553 1 52 . 2 . 2 1 1 C H1' H 1 5.493 0.001 . 1 . . . . B 14 C H1' . 34553 1 53 . 2 . 2 1 1 C H5 H 1 5.976 0.001 . 1 . . . . B 14 C H5 . 34553 1 54 . 2 . 2 1 1 C H6 H 1 8.072 0.000 . 1 . . . . B 14 C H6 . 34553 1 55 . 2 . 2 1 1 C H41 H 1 8.181 0.001 . 1 . . . . B 14 C H41 . 34553 1 56 . 2 . 2 1 1 C H42 H 1 7.068 0.001 . 1 . . . . B 14 C H42 . 34553 1 57 . 2 . 2 2 2 A H1' H 1 5.979 0.002 . 1 . . . . B 15 A H1' . 34553 1 58 . 2 . 2 2 2 A H2 H 1 7.211 0.001 . 1 . . . . B 15 A H2 . 34553 1 59 . 2 . 2 2 2 A H8 H 1 8.192 0.001 . 1 . . . . B 15 A H8 . 34553 1 60 . 2 . 2 3 3 G H1 H 1 12.692 0.000 . 1 . . . . B 16 G H1 . 34553 1 61 . 2 . 2 3 3 G H1' H 1 5.600 0.003 . 1 . . . . B 16 G H1' . 34553 1 62 . 2 . 2 3 3 G H8 H 1 7.169 0.000 . 1 . . . . B 16 G H8 . 34553 1 63 . 2 . 2 4 4 G H1 H 1 12.206 0.001 . 1 . . . . B 17 G H1 . 34553 1 64 . 2 . 2 4 4 G H1' H 1 5.634 0.004 . 1 . . . . B 17 G H1' . 34553 1 65 . 2 . 2 4 4 G H8 H 1 7.052 0.000 . 1 . . . . B 17 G H8 . 34553 1 66 . 2 . 2 5 5 A H1' H 1 5.876 0.000 . 1 . . . . B 18 A H1' . 34553 1 67 . 2 . 2 5 5 A H2 H 1 7.642 0.001 . 1 . . . . B 18 A H2 . 34553 1 68 . 2 . 2 5 5 A H8 H 1 7.429 0.000 . 1 . . . . B 18 A H8 . 34553 1 69 . 2 . 2 6 6 U H1' H 1 5.155 0.001 . 1 . . . . B 19 U H1' . 34553 1 70 . 2 . 2 6 6 U H3 H 1 10.869 0.000 . 1 . . . . B 19 U H3 . 34553 1 71 . 2 . 2 6 6 U H5 H 1 4.987 0.002 . 1 . . . . B 19 U H5 . 34553 1 72 . 2 . 2 6 6 U H6 H 1 7.043 0.000 . 1 . . . . B 19 U H6 . 34553 1 73 . 2 . 2 7 7 A H1' H 1 5.578 0.002 . 1 . . . . B 20 A H1' . 34553 1 74 . 2 . 2 7 7 A H2 H 1 6.999 0.000 . 1 . . . . B 20 A H2 . 34553 1 75 . 2 . 2 7 7 A H2' H 1 4.934 0.000 . 1 . . . . B 20 A H2' . 34553 1 76 . 2 . 2 7 7 A H8 H 1 7.734 0.001 . 1 . . . . B 20 A H8 . 34553 1 77 . 2 . 2 7 7 A H61 H 1 7.241 0.001 . 1 . . . . B 20 A H61 . 34553 1 78 . 2 . 2 7 7 A H62 H 1 6.196 0.002 . 1 . . . . B 20 A H62 . 34553 1 79 . 2 . 2 8 8 G H1 H 1 13.158 0.001 . 1 . . . . B 21 G H1 . 34553 1 80 . 2 . 2 8 8 G H1' H 1 5.781 0.001 . 1 . . . . B 21 G H1' . 34553 1 81 . 2 . 2 8 8 G H8 H 1 7.551 0.001 . 1 . . . . B 21 G H8 . 34553 1 82 . 2 . 2 9 9 C H1' H 1 5.416 0.000 . 1 . . . . B 22 C H1' . 34553 1 83 . 2 . 2 9 9 C H5 H 1 5.021 0.001 . 1 . . . . B 22 C H5 . 34553 1 84 . 2 . 2 9 9 C H6 H 1 7.549 0.001 . 1 . . . . B 22 C H6 . 34553 1 85 . 2 . 2 9 9 C H41 H 1 8.163 0.001 . 1 . . . . B 22 C H41 . 34553 1 86 . 2 . 2 9 9 C H42 H 1 6.470 0.001 . 1 . . . . B 22 C H42 . 34553 1 87 . 2 . 2 10 10 U H1' H 1 5.488 0.001 . 1 . . . . B 23 U H1' . 34553 1 88 . 2 . 2 10 10 U H3 H 1 13.300 0.000 . 1 . . . . B 23 U H3 . 34553 1 89 . 2 . 2 10 10 U H5 H 1 5.274 0.001 . 1 . . . . B 23 U H5 . 34553 1 90 . 2 . 2 10 10 U H6 H 1 7.732 0.000 . 1 . . . . B 23 U H6 . 34553 1 91 . 2 . 2 11 11 G H1 H 1 12.578 0.000 . 1 . . . . B 24 G H1 . 34553 1 92 . 2 . 2 11 11 G H1' H 1 5.773 0.002 . 1 . . . . B 24 G H1' . 34553 1 93 . 2 . 2 11 11 G H8 H 1 7.695 0.000 . 1 . . . . B 24 G H8 . 34553 1 94 . 2 . 2 12 12 C H1' H 1 5.653 0.000 . 1 . . . . B 25 C H1' . 34553 1 95 . 2 . 2 12 12 C H5 H 1 5.211 0.001 . 1 . . . . B 25 C H5 . 34553 1 96 . 2 . 2 12 12 C H6 H 1 7.464 0.000 . 1 . . . . B 25 C H6 . 34553 1 97 . 2 . 2 12 12 C H41 H 1 8.254 0.000 . 1 . . . . B 25 C H41 . 34553 1 98 . 2 . 2 12 12 C H42 H 1 6.831 0.001 . 1 . . . . B 25 C H42 . 34553 1 99 . 3 . 3 1 1 BER H101 H 1 2.371 0.001 . 1 . . . . C 101 BER H101 . 34553 1 100 . 3 . 3 1 1 BER H102 H 1 2.852 0.000 . 1 . . . . C 101 BER H102 . 34553 1 101 . 3 . 3 1 1 BER H131 H 1 7.025 0.002 . 1 . . . . C 101 BER H131 . 34553 1 102 . 3 . 3 1 1 BER H161 H 1 7.703 0.000 . 1 . . . . C 101 BER H161 . 34553 1 103 . 3 . 3 1 1 BER H171 H 1 6.161 0.000 . 1 . . . . C 101 BER H171 . 34553 1 104 . 3 . 3 1 1 BER H172 H 1 5.935 0.000 . 1 . . . . C 101 BER H172 . 34553 1 105 . 3 . 3 1 1 BER H191 H 1 4.040 0.000 . 2 . . . . C 101 BER H191 . 34553 1 106 . 3 . 3 1 1 BER H192 H 1 4.040 0.000 . 2 . . . . C 101 BER H192 . 34553 1 107 . 3 . 3 1 1 BER H193 H 1 4.040 0.000 . 2 . . . . C 101 BER H193 . 34553 1 108 . 3 . 3 1 1 BER H201 H 1 3.911 0.000 . 2 . . . . C 101 BER H201 . 34553 1 109 . 3 . 3 1 1 BER H202 H 1 3.911 0.000 . 2 . . . . C 101 BER H202 . 34553 1 110 . 3 . 3 1 1 BER H203 H 1 3.911 0.000 . 2 . . . . C 101 BER H203 . 34553 1 111 . 3 . 3 1 1 BER H31 H 1 7.439 0.000 . 1 . . . . C 101 BER H31 . 34553 1 112 . 3 . 3 1 1 BER H51 H 1 6.623 0.001 . 1 . . . . C 101 BER H51 . 34553 1 113 . 3 . 3 1 1 BER H61 H 1 9.414 0.000 . 1 . . . . C 101 BER H61 . 34553 1 114 . 3 . 3 1 1 BER H71 H 1 4.350 0.000 . 1 . . . . C 101 BER H71 . 34553 1 115 . 3 . 3 1 1 BER H72 H 1 4.752 0.000 . 1 . . . . C 101 BER H72 . 34553 1 116 . 3 . 3 1 1 BER H91 H 1 6.074 0.000 . 1 . . . . C 101 BER H91 . 34553 1 stop_ save_