data_30942 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30942 _Entry.Title ; An RNA aptamer that decreases flavin redox potential ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-08-20 _Entry.Accession_date 2021-08-20 _Entry.Last_release_date 2021-09-26 _Entry.Original_release_date 2021-09-26 _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 T. Gremminger T. . . . 30942 2 J. Li J. . . . 30942 3 S. Chen S. . . . 30942 4 X. Heng X. . . . 30942 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID RNA . 30942 'RNA aptamer' . 30942 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30942 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 165 30942 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 3 . . 2022-11-02 2021-08-20 update BMRB 'update entry citation' 30942 2 . . 2022-09-12 2021-08-20 update author 'update entry citation' 30942 1 . . 2022-07-13 2021-08-20 original author 'original release' 30942 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7RWR 'BMRB Entry Tracking System' 30942 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30942 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36097297 _Citation.DOI 10.1038/s41589-022-01121-4 _Citation.Full_citation . _Citation.Title ; An RNA aptamer that shifts the reduction potential of metabolic cofactors ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 11 _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 1263 _Citation.Page_last 1269 _Citation.Year 2022 _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 John Samuelian J. S. . . 30942 1 2 Thomas Gremminger T. J. . . 30942 1 3 Zhenwei Song Z. . . . 30942 1 4 Raghav Poudyal R. R. . . 30942 1 5 Jun Li J. . . . 30942 1 6 Yuanzhe Zhou Y. . . . 30942 1 7 Seth Staller S. A. . . 30942 1 8 Johan Carballo J. A. . . 30942 1 9 Manami Roychowdhury-Saha M. . . . 30942 1 10 Shi-Jie Chen S. . . . 30942 1 11 Donald Burke D. H. . . 30942 1 12 Xiao Heng X. . . . 30942 1 13 Dana Baum D. A. . . 30942 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30942 _Assembly.ID 1 _Assembly.Name 'RNA (38-MER)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30942 1 2 unit_2 2 $entity_FMN B A no . . . . . . 30942 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30942 _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 ; GGAUACACAAGAGUGAUUGA AACUAAGUCUGUGUAUCC ; _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 38 _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 12234.317 _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 . 30942 1 2 . G . 30942 1 3 . A . 30942 1 4 . U . 30942 1 5 . A . 30942 1 6 . C . 30942 1 7 . A . 30942 1 8 . C . 30942 1 9 . A . 30942 1 10 . A . 30942 1 11 . G . 30942 1 12 . A . 30942 1 13 . G . 30942 1 14 . U . 30942 1 15 . G . 30942 1 16 . A . 30942 1 17 . U . 30942 1 18 . U . 30942 1 19 . G . 30942 1 20 . A . 30942 1 21 . A . 30942 1 22 . A . 30942 1 23 . C . 30942 1 24 . U . 30942 1 25 . A . 30942 1 26 . A . 30942 1 27 . G . 30942 1 28 . U . 30942 1 29 . C . 30942 1 30 . U . 30942 1 31 . G . 30942 1 32 . U . 30942 1 33 . G . 30942 1 34 . U . 30942 1 35 . A . 30942 1 36 . U . 30942 1 37 . C . 30942 1 38 . C . 30942 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 30942 1 . G 2 2 30942 1 . A 3 3 30942 1 . U 4 4 30942 1 . A 5 5 30942 1 . C 6 6 30942 1 . A 7 7 30942 1 . C 8 8 30942 1 . A 9 9 30942 1 . A 10 10 30942 1 . G 11 11 30942 1 . A 12 12 30942 1 . G 13 13 30942 1 . U 14 14 30942 1 . G 15 15 30942 1 . A 16 16 30942 1 . U 17 17 30942 1 . U 18 18 30942 1 . G 19 19 30942 1 . A 20 20 30942 1 . A 21 21 30942 1 . A 22 22 30942 1 . C 23 23 30942 1 . U 24 24 30942 1 . A 25 25 30942 1 . A 26 26 30942 1 . G 27 27 30942 1 . U 28 28 30942 1 . C 29 29 30942 1 . U 30 30 30942 1 . G 31 31 30942 1 . U 32 32 30942 1 . G 33 33 30942 1 . U 34 34 30942 1 . A 35 35 30942 1 . U 36 36 30942 1 . C 37 37 30942 1 . C 38 38 30942 1 stop_ save_ save_entity_FMN _Entity.Sf_category entity _Entity.Sf_framecode entity_FMN _Entity.Entry_ID 30942 _Entity.ID 2 _Entity.BMRB_code FMN _Entity.Name entity_FMN _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 FMN _Entity.Nonpolymer_comp_label $chem_comp_FMN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 456.344 _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 'FLAVIN MONONUCLEOTIDE' BMRB 30942 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FLAVIN MONONUCLEOTIDE' BMRB 30942 2 FMN 'Three letter code' 30942 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 FMN $chem_comp_FMN 30942 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 30942 _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' . . . . . synthetic construct . . . . . . . . . . . . . 30942 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 30942 _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' . . . . . . . . . . . . . . . . 30942 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FMN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FMN _Chem_comp.Entry_ID 30942 _Chem_comp.ID FMN _Chem_comp.Provenance PDB _Chem_comp.Name 'FLAVIN MONONUCLEOTIDE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FMN _Chem_comp.PDB_code FMN _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 FMN _Chem_comp.Number_atoms_all 52 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 ; _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 'RIBOFLAVIN MONOPHOSPHATE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C17 H21 N4 O9 P' _Chem_comp.Formula_weight 456.344 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FLM _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 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C SMILES_CANONICAL CACTVS 3.385 30942 FMN Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C SMILES CACTVS 3.385 30942 FMN Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 30942 FMN Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30942 FMN FVTCRASFADXXNN-SCRDCRAPSA-N InChIKey InChI 1.03 30942 FMN ; InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 ; InChI InChI 1.03 30942 FMN N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O SMILES ACDLabs 12.01 30942 FMN 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 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol 'SYSTEMATIC NAME' ACDLabs 12.01 30942 FMN '[(2R,3S,4S)-5-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30942 FMN 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 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 33.864 . 7.225 . 13.583 . 2.118 -2.493 0.531 1 . 30942 FMN C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 33.031 . 6.319 . 13.062 . 2.713 -3.638 0.206 2 . 30942 FMN O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 33.185 . 5.133 . 13.215 . 2.122 -4.677 0.445 3 . 30942 FMN N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 31.974 . 6.721 . 12.176 . 3.921 -3.721 -0.368 4 . 30942 FMN C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 31.788 . 8.007 . 11.826 . 4.636 -2.610 -0.664 5 . 30942 FMN O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 30.899 . 8.358 . 11.037 . 5.732 -2.682 -1.185 6 . 30942 FMN C4A C4A C4A C4A . C . . N 0 . . . 1 N N . . . . 32.736 . 8.990 . 12.357 . 4.027 -1.305 -0.325 7 . 30942 FMN N5 N5 N5 N5 . N . . N 0 . . . 1 N N . . . . 32.559 . 10.279 . 12.130 . 4.631 -0.170 -0.566 8 . 30942 FMN C5A C5A C5A C5A . C . . N 0 . . . 1 Y N . . . . 33.345 . 11.186 . 12.722 . 4.051 0.995 -0.246 9 . 30942 FMN C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 33.122 . 12.607 . 12.487 . 4.718 2.206 -0.514 10 . 30942 FMN C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 33.814 . 13.518 . 13.226 . 4.131 3.392 -0.190 11 . 30942 FMN C7M C7M C7M C7M . C . . N 0 . . . 1 N N . . . . 33.489 . 15.018 . 13.122 . 4.850 4.683 -0.480 12 . 30942 FMN C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 34.893 . 13.117 . 14.090 . 2.874 3.423 0.405 13 . 30942 FMN C8M C8M C8M C8M . C . . N 0 . . . 1 N N . . . . 35.812 . 14.115 . 14.778 . 2.246 4.748 0.752 14 . 30942 FMN C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . 35.153 . 11.792 . 14.273 . 2.197 2.255 0.678 15 . 30942 FMN C9A C9A C9A C9A . C . . N 0 . . . 1 Y N . . . . 34.382 . 10.809 . 13.674 . 2.774 1.029 0.359 16 . 30942 FMN N10 N10 N10 N10 . N . . N 0 . . . 1 N N . . . . 34.557 . 9.434 . 13.883 . 2.101 -0.144 0.631 17 . 30942 FMN C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 33.786 . 8.495 . 13.263 . 2.695 -1.325 0.304 18 . 30942 FMN C1' C1' C1' C1' . C . . N 0 . . . 1 N N . . . . 35.554 . 8.925 . 14.861 . 0.777 -0.119 1.258 19 . 30942 FMN C2' C2' C2' C2' . C . . S 0 . . . 1 N N . . . . 34.789 . 8.587 . 16.157 . -0.300 -0.060 0.173 20 . 30942 FMN O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 34.417 . 9.829 . 16.794 . -0.122 1.121 -0.611 21 . 30942 FMN C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 35.681 . 7.821 . 17.150 . -1.683 -0.035 0.827 22 . 30942 FMN O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 36.849 . 8.662 . 17.488 . -1.860 -1.217 1.611 23 . 30942 FMN C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 36.212 . 6.518 . 16.591 . -2.760 0.024 -0.258 24 . 30942 FMN O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 35.149 . 5.804 . 15.909 . -2.582 1.206 -1.042 25 . 30942 FMN C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 36.712 . 5.634 . 17.721 . -4.142 0.049 0.397 26 . 30942 FMN O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 35.604 . 5.252 . 18.579 . -5.149 -0.013 -0.615 27 . 30942 FMN P P P P . P . . N 0 . . . 1 N N . . . . 35.837 . 4.628 . 20.038 . -6.725 -0.007 -0.285 28 . 30942 FMN O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 36.585 . 5.692 . 20.802 . -7.053 1.180 0.536 29 . 30942 FMN O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 36.682 . 3.364 . 19.847 . -7.561 0.045 -1.660 30 . 30942 FMN O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 34.436 . 4.306 . 20.554 . -7.109 -1.344 0.526 31 . 30942 FMN HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 31.358 . 6.024 . 11.808 . 4.291 -4.593 -0.577 32 . 30942 FMN H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 32.417 . 12.933 . 11.737 . 5.695 2.195 -0.975 33 . 30942 FMN HM71 HM71 HM71 HM71 . H . . N 0 . . . 0 N N . . . . 32.733 . 15.283 . 13.876 . 4.585 5.031 -1.479 34 . 30942 FMN HM72 HM72 HM72 HM72 . H . . N 0 . . . 0 N N . . . . 34.403 . 15.604 . 13.297 . 4.560 5.434 0.255 35 . 30942 FMN HM73 HM73 HM73 HM73 . H . . N 0 . . . 0 N N . . . . 33.098 . 15.240 . 12.118 . 5.927 4.520 -0.427 36 . 30942 FMN HM81 HM81 HM81 HM81 . H . . N 0 . . . 0 N N . . . . 35.406 . 14.366 . 15.769 . 1.656 5.103 -0.093 37 . 30942 FMN HM82 HM82 HM82 HM82 . H . . N 0 . . . 0 N N . . . . 36.813 . 13.673 . 14.893 . 1.599 4.627 1.622 38 . 30942 FMN HM83 HM83 HM83 HM83 . H . . N 0 . . . 0 N N . . . . 35.883 . 15.028 . 14.169 . 3.028 5.473 0.979 39 . 30942 FMN H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 35.982 . 11.500 . 14.901 . 1.222 2.290 1.141 40 . 30942 FMN H1'1 H1'1 H1'1 H1'1 . H . . N 0 . . . 0 N N . . . . 36.043 . 8.023 . 14.466 . 0.642 -1.021 1.856 41 . 30942 FMN H1'2 H1'2 H1'2 H1'2 . H . . N 0 . . . 0 N N . . . . 36.313 . 9.696 . 15.061 . 0.695 0.758 1.899 42 . 30942 FMN H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 33.900 . 7.985 . 15.916 . -0.218 -0.938 -0.469 43 . 30942 FMN HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 N N . . . . 33.943 . 9.644 . 17.597 . -0.183 1.942 -0.104 44 . 30942 FMN H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 35.100 . 7.613 . 18.061 . -1.765 0.842 1.469 45 . 30942 FMN HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N N . . . . 37.407 . 8.198 . 18.101 . -1.800 -2.038 1.104 46 . 30942 FMN H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 37.039 . 6.727 . 15.897 . -2.677 -0.853 -0.900 47 . 30942 FMN HO4' HO4' HO4' HO4' . H . . N 0 . . . 0 N N . . . . 35.488 . 4.988 . 15.561 . -2.642 2.027 -0.535 48 . 30942 FMN H5'1 H5'1 H5'1 H5'1 . H . . N 0 . . . 0 N N . . . . 37.175 . 4.730 . 17.299 . -4.244 -0.807 1.064 49 . 30942 FMN H5'2 H5'2 H5'2 H5'2 . H . . N 0 . . . 0 N N . . . . 37.458 . 6.185 . 18.312 . -4.257 0.971 0.967 50 . 30942 FMN HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 N N . . . . 37.533 . 3.487 . 20.251 . -8.520 0.051 -1.537 51 . 30942 FMN HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 N N . . . . 34.244 . 4.849 . 21.309 . -6.921 -2.162 0.047 52 . 30942 FMN 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 N1 C2 N N 1 . 30942 FMN 2 . DOUB N1 C10 N N 2 . 30942 FMN 3 . DOUB C2 O2 N N 3 . 30942 FMN 4 . SING C2 N3 N N 4 . 30942 FMN 5 . SING N3 C4 N N 5 . 30942 FMN 6 . SING N3 HN3 N N 6 . 30942 FMN 7 . DOUB C4 O4 N N 7 . 30942 FMN 8 . SING C4 C4A N N 8 . 30942 FMN 9 . DOUB C4A N5 N N 9 . 30942 FMN 10 . SING C4A C10 N N 10 . 30942 FMN 11 . SING N5 C5A N N 11 . 30942 FMN 12 . DOUB C5A C6 Y N 12 . 30942 FMN 13 . SING C5A C9A Y N 13 . 30942 FMN 14 . SING C6 C7 Y N 14 . 30942 FMN 15 . SING C6 H6 N N 15 . 30942 FMN 16 . SING C7 C7M N N 16 . 30942 FMN 17 . DOUB C7 C8 Y N 17 . 30942 FMN 18 . SING C7M HM71 N N 18 . 30942 FMN 19 . SING C7M HM72 N N 19 . 30942 FMN 20 . SING C7M HM73 N N 20 . 30942 FMN 21 . SING C8 C8M N N 21 . 30942 FMN 22 . SING C8 C9 Y N 22 . 30942 FMN 23 . SING C8M HM81 N N 23 . 30942 FMN 24 . SING C8M HM82 N N 24 . 30942 FMN 25 . SING C8M HM83 N N 25 . 30942 FMN 26 . DOUB C9 C9A Y N 26 . 30942 FMN 27 . SING C9 H9 N N 27 . 30942 FMN 28 . SING C9A N10 N N 28 . 30942 FMN 29 . SING N10 C10 N N 29 . 30942 FMN 30 . SING N10 C1' N N 30 . 30942 FMN 31 . SING C1' C2' N N 31 . 30942 FMN 32 . SING C1' H1'1 N N 32 . 30942 FMN 33 . SING C1' H1'2 N N 33 . 30942 FMN 34 . SING C2' O2' N N 34 . 30942 FMN 35 . SING C2' C3' N N 35 . 30942 FMN 36 . SING C2' H2' N N 36 . 30942 FMN 37 . SING O2' HO2' N N 37 . 30942 FMN 38 . SING C3' O3' N N 38 . 30942 FMN 39 . SING C3' C4' N N 39 . 30942 FMN 40 . SING C3' H3' N N 40 . 30942 FMN 41 . SING O3' HO3' N N 41 . 30942 FMN 42 . SING C4' O4' N N 42 . 30942 FMN 43 . SING C4' C5' N N 43 . 30942 FMN 44 . SING C4' H4' N N 44 . 30942 FMN 45 . SING O4' HO4' N N 45 . 30942 FMN 46 . SING C5' O5' N N 46 . 30942 FMN 47 . SING C5' H5'1 N N 47 . 30942 FMN 48 . SING C5' H5'2 N N 48 . 30942 FMN 49 . SING O5' P N N 49 . 30942 FMN 50 . DOUB P O1P N N 50 . 30942 FMN 51 . SING P O2P N N 51 . 30942 FMN 52 . SING P O3P N N 52 . 30942 FMN 53 . SING O2P HOP2 N N 53 . 30942 FMN 54 . SING O3P HOP3 N N 54 . 30942 FMN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30942 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 uM U-1H RNA (38-MER), 300 uM U-1H FMN, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (38-MER)' [U-1H] 1 $assembly 1 $entity_1 . . 300 . . uM . . . . 30942 1 2 FMN [U-1H] 1 $assembly 2 $entity_FMN . . 300 . . uM . . . . 30942 1 3 MgCl2 'natural abundance' . . . . . . 20 . . mM . . . . 30942 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30942 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 uM A-H, C-D, G-H, U-D RNA (38-MER), 300 uM U-1H FMN, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (38-MER)' '[A-H, C-D, G-H, U-D]' 1 $assembly 1 $entity_1 . . 300 . . uM . . . . 30942 2 2 FMN [U-1H] 1 $assembly 2 $entity_FMN . . 300 . . uM . . . . 30942 2 3 MgCl2 'natural abundance' . . . . . . 20 . . mM . . . . 30942 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30942 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 uM A-H, C-H, G-D, U-D RNA (38-MER), 300 uM U-1H FMN, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (38-MER)' '[A-H, C-H, G-D, U-D]' 1 $assembly 1 $entity_1 . . 300 . . uM . . . . 30942 3 2 FMN [U-1H] 1 $assembly 2 $entity_FMN . . 300 . . uM . . . . 30942 3 3 MgCl2 'natural abundance' . . . . . . 20 . . mM . . . . 30942 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30942 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 uM A-D, C-D, G-H, U-H RNA (38-MER), 300 uM U-H FMN, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (38-MER)' '[A-D, C-D, G-H, U-H]' 1 $assembly 1 $entity_1 . . 300 . . uM . . . . 30942 4 2 FMN [U-H] 1 $assembly 2 $entity_FMN . . 300 . . uM . . . . 30942 4 3 MgCl2 'natural abundance' . . . . . . 20 . . mM . . . . 30942 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 30942 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 uM A-8D, C-H, G-H, U-5,6D2 RNA (38-MER), 300 uM U-1H FMN, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (38-MER)' '[A-8D, C-H, G-H, U-5,6D2]' 1 $assembly 1 $entity_1 . . 300 . . uM . . . . 30942 5 2 FMN [U-1H] 1 $assembly 2 $entity_FMN . . 300 . . uM . . . . 30942 5 3 MgCl2 'natural abundance' . . . . . . 20 . . mM . . . . 30942 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 30942 _Sample.ID 6 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 uM [U-100% 13C; U-100% 15N] RNA (38-MER), 300 uM U-1H FMN, 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 (38-MER)' '[U-100% 13C; U-100% 15N]' 1 $assembly 1 $entity_1 . . 300 . . uM . . . . 30942 6 2 FMN [U-1H] 1 $assembly 2 $entity_FMN . . 300 . . uM . . . . 30942 6 3 MgCl2 'natural abundance' . . . . . . 20 . . mM . . . . 30942 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 30942 _Sample.ID 7 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 uM [U-100% 13C; U-100% 15N] RNA (38-MER), 300 uM dioxopyrimidine-13C4, 15N2 FMN, 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 (38-MER)' '[U-100% 13C; U-100% 15N]' 1 $assembly 1 $entity_1 . . 300 . . uM . . . . 30942 7 2 FMN '[dioxopyrimidine-13C4, 15N2]' 1 $assembly 2 $entity_FMN . . 300 . . uM . . . . 30942 7 3 MgCl2 'natural abundance' . . . . . . 20 . . mM . . . . 30942 7 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 30942 _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' 20 . mM 30942 1 pH 7.5 . pH 30942 1 pressure 1 . atm 30942 1 temperature 308 . K 30942 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 30942 _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' 20 . mM 30942 2 pH 6.5 . pH 30942 2 pressure 1 . atm 30942 2 temperature 283 . K 30942 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30942 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30942 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30942 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30942 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30942 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30942 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30942 _Software.ID 3 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Johnson . . 30942 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30942 3 'peak picking' . 30942 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30942 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30942 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'geometry optimization' . 30942 4 'structure calculation' . 30942 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30942 _Software.ID 5 _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' . . 30942 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30942 5 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 30942 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _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 30942 _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 . 800 . . . 30942 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 30942 _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' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30942 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30942 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30942 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30942 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30942 1 6 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30942 1 7 HNN-COSY no . . . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30942 1 8 F1fF2f-NOESY no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30942 1 9 F2f-NOESY no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30942 1 10 HNN-COSY no . . . . . . . . . . . . 7 $sample_7 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30942 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 30942 _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 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30942 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 30942 _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 1H-1H NOESY' . . . 30942 1 2 '2D 1H-1H NOESY' . . . 30942 1 3 '2D 1H-1H NOESY' . . . 30942 1 4 '2D 1H-1H NOESY' . . . 30942 1 5 '2D 1H-1H NOESY' . . . 30942 1 6 '2D 1H-1H COSY' . . . 30942 1 7 HNN-COSY . . . 30942 1 8 F1fF2f-NOESY . . . 30942 1 9 F2f-NOESY . . . 30942 1 10 HNN-COSY . . . 30942 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 5.7621 0.0000 . 1 . . . . A 1 G H1' . 30942 1 2 . 1 . 1 1 1 G H2' H 1 4.5955 0.0000 . 1 . . . . A 1 G H2' . 30942 1 3 . 1 . 1 1 1 G H8 H 1 8.1479 0.0000 . 1 . . . . A 1 G H8 . 30942 1 4 . 1 . 1 2 2 G H1' H 1 5.7613 0.0000 . 1 . . . . A 2 G H1' . 30942 1 5 . 1 . 1 2 2 G H8 H 1 7.5818 0.0000 . 1 . . . . A 2 G H8 . 30942 1 6 . 1 . 1 3 3 A H1' H 1 5.9180 0.0000 . 1 . . . . A 3 A H1' . 30942 1 7 . 1 . 1 3 3 A H2 H 1 7.6657 0.0000 . 1 . . . . A 3 A H2 . 30942 1 8 . 1 . 1 3 3 A H8 H 1 7.8348 0.0000 . 1 . . . . A 3 A H8 . 30942 1 9 . 1 . 1 4 4 U H1' H 1 5.3877 0.0000 . 1 . . . . A 4 U H1' . 30942 1 10 . 1 . 1 4 4 U H5 H 1 5.0014 0.0000 . 1 . . . . A 4 U H5 . 30942 1 11 . 1 . 1 4 4 U H6 H 1 7.6332 0.0000 . 1 . . . . A 4 U H6 . 30942 1 12 . 1 . 1 5 5 A H1' H 1 5.9467 0.0000 . 1 . . . . A 5 A H1' . 30942 1 13 . 1 . 1 5 5 A H2 H 1 6.9910 0.0000 . 1 . . . . A 5 A H2 . 30942 1 14 . 1 . 1 5 5 A H2' H 1 4.3734 0.0000 . 1 . . . . A 5 A H2' . 30942 1 15 . 1 . 1 5 5 A H3' H 1 4.6469 0.0000 . 1 . . . . A 5 A H3' . 30942 1 16 . 1 . 1 5 5 A H8 H 1 8.0650 0.0000 . 1 . . . . A 5 A H8 . 30942 1 17 . 1 . 1 6 6 C H1' H 1 5.2355 0.0000 . 1 . . . . A 6 C H1' . 30942 1 18 . 1 . 1 6 6 C H2' H 1 4.2585 0.0000 . 1 . . . . A 6 C H2' . 30942 1 19 . 1 . 1 6 6 C H3' H 1 4.3453 0.0000 . 1 . . . . A 6 C H3' . 30942 1 20 . 1 . 1 6 6 C H5 H 1 5.1341 0.0000 . 1 . . . . A 6 C H5 . 30942 1 21 . 1 . 1 6 6 C H6 H 1 7.4872 0.0000 . 1 . . . . A 6 C H6 . 30942 1 22 . 1 . 1 7 7 A H1' H 1 5.7466 0.0000 . 1 . . . . A 7 A H1' . 30942 1 23 . 1 . 1 7 7 A H2 H 1 7.0048 0.0000 . 1 . . . . A 7 A H2 . 30942 1 24 . 1 . 1 7 7 A H2' H 1 4.3380 0.0000 . 1 . . . . A 7 A H2' . 30942 1 25 . 1 . 1 7 7 A H3' H 1 4.4375 0.0000 . 1 . . . . A 7 A H3' . 30942 1 26 . 1 . 1 7 7 A H8 H 1 7.7834 0.0000 . 1 . . . . A 7 A H8 . 30942 1 27 . 1 . 1 8 8 C H1' H 1 5.0624 0.0000 . 1 . . . . A 8 C H1' . 30942 1 28 . 1 . 1 8 8 C H2' H 1 4.1913 0.0000 . 1 . . . . A 8 C H2' . 30942 1 29 . 1 . 1 8 8 C H3' H 1 3.8698 0.0000 . 1 . . . . A 8 C H3' . 30942 1 30 . 1 . 1 8 8 C H5 H 1 4.5426 0.0000 . 1 . . . . A 8 C H5 . 30942 1 31 . 1 . 1 8 8 C H6 H 1 6.7284 0.0000 . 1 . . . . A 8 C H6 . 30942 1 32 . 1 . 1 9 9 A H1' H 1 4.9835 0.0000 . 1 . . . . A 9 A H1' . 30942 1 33 . 1 . 1 9 9 A H2 H 1 6.8348 0.0000 . 1 . . . . A 9 A H2 . 30942 1 34 . 1 . 1 9 9 A H2' H 1 4.7773 0.0000 . 1 . . . . A 9 A H2' . 30942 1 35 . 1 . 1 9 9 A H3' H 1 4.3469 0.0000 . 1 . . . . A 9 A H3' . 30942 1 36 . 1 . 1 9 9 A H8 H 1 8.4324 0.0000 . 1 . . . . A 9 A H8 . 30942 1 37 . 1 . 1 10 10 A H1' H 1 5.9796 0.0000 . 1 . . . . A 10 A H1' . 30942 1 38 . 1 . 1 10 10 A H2 H 1 7.2532 0.0000 . 1 . . . . A 10 A H2 . 30942 1 39 . 1 . 1 10 10 A H2' H 1 5.0168 0.0000 . 1 . . . . A 10 A H2' . 30942 1 40 . 1 . 1 10 10 A H3' H 1 4.5380 0.0000 . 1 . . . . A 10 A H3' . 30942 1 41 . 1 . 1 10 10 A H8 H 1 8.5131 0.0000 . 1 . . . . A 10 A H8 . 30942 1 42 . 1 . 1 11 11 G H1' H 1 5.8302 0.0000 . 1 . . . . A 11 G H1' . 30942 1 43 . 1 . 1 11 11 G H2' H 1 4.7172 0.0000 . 1 . . . . A 11 G H2' . 30942 1 44 . 1 . 1 11 11 G H3' H 1 4.6134 0.0000 . 1 . . . . A 11 G H3' . 30942 1 45 . 1 . 1 11 11 G H8 H 1 7.6449 0.0000 . 1 . . . . A 11 G H8 . 30942 1 46 . 1 . 1 12 12 A H1' H 1 5.8482 0.0000 . 1 . . . . A 12 A H1' . 30942 1 47 . 1 . 1 12 12 A H2 H 1 7.3799 0.0000 . 1 . . . . A 12 A H2 . 30942 1 48 . 1 . 1 12 12 A H2' H 1 4.3943 0.0000 . 1 . . . . A 12 A H2' . 30942 1 49 . 1 . 1 12 12 A H3' H 1 4.4867 0.0000 . 1 . . . . A 12 A H3' . 30942 1 50 . 1 . 1 12 12 A H8 H 1 7.3247 0.0000 . 1 . . . . A 12 A H8 . 30942 1 51 . 1 . 1 13 13 G H1' H 1 5.5906 0.0000 . 1 . . . . A 13 G H1' . 30942 1 52 . 1 . 1 13 13 G H2' H 1 4.4476 0.0000 . 1 . . . . A 13 G H2' . 30942 1 53 . 1 . 1 13 13 G H3' H 1 4.1958 0.0000 . 1 . . . . A 13 G H3' . 30942 1 54 . 1 . 1 13 13 G H8 H 1 6.8751 0.0000 . 1 . . . . A 13 G H8 . 30942 1 55 . 1 . 1 14 14 U H1' H 1 5.1920 0.0000 . 1 . . . . A 14 U H1' . 30942 1 56 . 1 . 1 14 14 U H2' H 1 4.5849 0.0000 . 1 . . . . A 14 U H2' . 30942 1 57 . 1 . 1 14 14 U H3' H 1 4.3949 0.0000 . 1 . . . . A 14 U H3' . 30942 1 58 . 1 . 1 14 14 U H5 H 1 5.3871 0.0000 . 1 . . . . A 14 U H5 . 30942 1 59 . 1 . 1 14 14 U H6 H 1 7.4488 0.0000 . 1 . . . . A 14 U H6 . 30942 1 60 . 1 . 1 15 15 G H1' H 1 5.4555 0.0000 . 1 . . . . A 15 G H1' . 30942 1 61 . 1 . 1 15 15 G H2' H 1 4.8069 0.0000 . 1 . . . . A 15 G H2' . 30942 1 62 . 1 . 1 15 15 G H3' H 1 5.0338 0.0000 . 1 . . . . A 15 G H3' . 30942 1 63 . 1 . 1 15 15 G H4' H 1 4.3974 0.0000 . 1 . . . . A 15 G H4' . 30942 1 64 . 1 . 1 15 15 G H8 H 1 7.9737 0.0000 . 1 . . . . A 15 G H8 . 30942 1 65 . 1 . 1 16 16 A H1' H 1 5.5569 0.0000 . 1 . . . . A 16 A H1' . 30942 1 66 . 1 . 1 16 16 A H2 H 1 7.5808 0.0000 . 1 . . . . A 16 A H2 . 30942 1 67 . 1 . 1 16 16 A H2' H 1 4.1230 0.0000 . 1 . . . . A 16 A H2' . 30942 1 68 . 1 . 1 16 16 A H3' H 1 4.6482 0.0000 . 1 . . . . A 16 A H3' . 30942 1 69 . 1 . 1 16 16 A H8 H 1 8.2407 0.0000 . 1 . . . . A 16 A H8 . 30942 1 70 . 1 . 1 17 17 U H1' H 1 5.8687 0.0000 . 1 . . . . A 17 U H1' . 30942 1 71 . 1 . 1 17 17 U H2' H 1 4.2255 0.0000 . 1 . . . . A 17 U H2' . 30942 1 72 . 1 . 1 17 17 U H3' H 1 4.5538 0.0000 . 1 . . . . A 17 U H3' . 30942 1 73 . 1 . 1 17 17 U H5 H 1 5.5160 0.0000 . 1 . . . . A 17 U H5 . 30942 1 74 . 1 . 1 17 17 U H6 H 1 7.8114 0.0000 . 1 . . . . A 17 U H6 . 30942 1 75 . 1 . 1 18 18 U H1' H 1 5.7730 0.0000 . 1 . . . . A 18 U H1' . 30942 1 76 . 1 . 1 18 18 U H2' H 1 4.4998 0.0000 . 1 . . . . A 18 U H2' . 30942 1 77 . 1 . 1 18 18 U H3' H 1 4.3914 0.0000 . 1 . . . . A 18 U H3' . 30942 1 78 . 1 . 1 18 18 U H5 H 1 5.5270 0.0000 . 1 . . . . A 18 U H5 . 30942 1 79 . 1 . 1 18 18 U H6 H 1 7.6975 0.0000 . 1 . . . . A 18 U H6 . 30942 1 80 . 1 . 1 19 19 G H1' H 1 6.1287 0.0000 . 1 . . . . A 19 G H1' . 30942 1 81 . 1 . 1 19 19 G H2' H 1 4.7357 0.0000 . 1 . . . . A 19 G H2' . 30942 1 82 . 1 . 1 19 19 G H3' H 1 5.1319 0.0000 . 1 . . . . A 19 G H3' . 30942 1 83 . 1 . 1 19 19 G H8 H 1 8.2934 0.0000 . 1 . . . . A 19 G H8 . 30942 1 84 . 1 . 1 20 20 A H1' H 1 6.0361 0.0000 . 1 . . . . A 20 A H1' . 30942 1 85 . 1 . 1 20 20 A H2 H 1 8.5803 0.0000 . 1 . . . . A 20 A H2 . 30942 1 86 . 1 . 1 20 20 A H2' H 1 4.5089 0.0000 . 1 . . . . A 20 A H2' . 30942 1 87 . 1 . 1 20 20 A H3' H 1 4.3702 0.0000 . 1 . . . . A 20 A H3' . 30942 1 88 . 1 . 1 20 20 A H8 H 1 7.7505 0.0000 . 1 . . . . A 20 A H8 . 30942 1 89 . 1 . 1 21 21 A H1' H 1 5.8029 0.0000 . 1 . . . . A 21 A H1' . 30942 1 90 . 1 . 1 21 21 A H2' H 1 4.0818 0.0000 . 1 . . . . A 21 A H2' . 30942 1 91 . 1 . 1 21 21 A H8 H 1 7.9578 0.0000 . 1 . . . . A 21 A H8 . 30942 1 92 . 1 . 1 22 22 A H1' H 1 5.7149 0.0000 . 1 . . . . A 22 A H1' . 30942 1 93 . 1 . 1 22 22 A H2 H 1 7.8161 0.0000 . 1 . . . . A 22 A H2 . 30942 1 94 . 1 . 1 22 22 A H2' H 1 4.1002 0.0000 . 1 . . . . A 22 A H2' . 30942 1 95 . 1 . 1 22 22 A H8 H 1 8.1466 0.0000 . 1 . . . . A 22 A H8 . 30942 1 96 . 1 . 1 23 23 C H1' H 1 5.7690 0.0000 . 1 . . . . A 23 C H1' . 30942 1 97 . 1 . 1 23 23 C H3' H 1 4.5698 0.0000 . 1 . . . . A 23 C H3' . 30942 1 98 . 1 . 1 23 23 C H5 H 1 5.3300 0.0000 . 1 . . . . A 23 C H5 . 30942 1 99 . 1 . 1 23 23 C H6 H 1 7.1745 0.0000 . 1 . . . . A 23 C H6 . 30942 1 100 . 1 . 1 24 24 U H1' H 1 6.2450 0.0000 . 1 . . . . A 24 U H1' . 30942 1 101 . 1 . 1 24 24 U H2' H 1 4.9126 0.0000 . 1 . . . . A 24 U H2' . 30942 1 102 . 1 . 1 24 24 U H3' H 1 4.4341 0.0000 . 1 . . . . A 24 U H3' . 30942 1 103 . 1 . 1 24 24 U H5 H 1 5.9605 0.0000 . 1 . . . . A 24 U H5 . 30942 1 104 . 1 . 1 24 24 U H6 H 1 7.9934 0.0000 . 1 . . . . A 24 U H6 . 30942 1 105 . 1 . 1 25 25 A H1' H 1 5.6647 0.0000 . 1 . . . . A 25 A H1' . 30942 1 106 . 1 . 1 25 25 A H2 H 1 7.7263 0.0000 . 1 . . . . A 25 A H2 . 30942 1 107 . 1 . 1 25 25 A H2' H 1 4.7912 0.0000 . 1 . . . . A 25 A H2' . 30942 1 108 . 1 . 1 25 25 A H3' H 1 4.8737 0.0000 . 1 . . . . A 25 A H3' . 30942 1 109 . 1 . 1 25 25 A H8 H 1 8.5325 0.0000 . 1 . . . . A 25 A H8 . 30942 1 110 . 1 . 1 26 26 A H1' H 1 5.5734 0.0000 . 1 . . . . A 26 A H1' . 30942 1 111 . 1 . 1 26 26 A H2 H 1 7.8132 0.0000 . 1 . . . . A 26 A H2 . 30942 1 112 . 1 . 1 26 26 A H2' H 1 4.8955 0.0000 . 1 . . . . A 26 A H2' . 30942 1 113 . 1 . 1 26 26 A H8 H 1 8.2877 0.0000 . 1 . . . . A 26 A H8 . 30942 1 114 . 1 . 1 27 27 G H1' H 1 5.6130 0.0000 . 1 . . . . A 27 G H1' . 30942 1 115 . 1 . 1 27 27 G H2' H 1 4.9803 0.0000 . 1 . . . . A 27 G H2' . 30942 1 116 . 1 . 1 27 27 G H3' H 1 4.8950 0.0000 . 1 . . . . A 27 G H3' . 30942 1 117 . 1 . 1 27 27 G H8 H 1 7.9538 0.0000 . 1 . . . . A 27 G H8 . 30942 1 118 . 1 . 1 28 28 U H1' H 1 5.4506 0.0000 . 1 . . . . A 28 U H1' . 30942 1 119 . 1 . 1 28 28 U H5 H 1 5.2007 0.0000 . 1 . . . . A 28 U H5 . 30942 1 120 . 1 . 1 28 28 U H6 H 1 7.7405 0.0000 . 1 . . . . A 28 U H6 . 30942 1 121 . 1 . 1 29 29 C H1' H 1 5.4244 0.0000 . 1 . . . . A 29 C H1' . 30942 1 122 . 1 . 1 29 29 C H2' H 1 4.3645 0.0000 . 1 . . . . A 29 C H2' . 30942 1 123 . 1 . 1 29 29 C H3' H 1 4.5217 0.0000 . 1 . . . . A 29 C H3' . 30942 1 124 . 1 . 1 29 29 C H5 H 1 5.3852 0.0000 . 1 . . . . A 29 C H5 . 30942 1 125 . 1 . 1 29 29 C H6 H 1 7.8514 0.0000 . 1 . . . . A 29 C H6 . 30942 1 126 . 1 . 1 30 30 U H1' H 1 5.3733 0.0000 . 1 . . . . A 30 U H1' . 30942 1 127 . 1 . 1 30 30 U H2' H 1 4.4488 0.0000 . 1 . . . . A 30 U H2' . 30942 1 128 . 1 . 1 30 30 U H3' H 1 4.3617 0.0000 . 1 . . . . A 30 U H3' . 30942 1 129 . 1 . 1 30 30 U H5 H 1 5.2415 0.0000 . 1 . . . . A 30 U H5 . 30942 1 130 . 1 . 1 30 30 U H6 H 1 7.4646 0.0000 . 1 . . . . A 30 U H6 . 30942 1 131 . 1 . 1 31 31 G H1' H 1 5.2019 0.0000 . 1 . . . . A 31 G H1' . 30942 1 132 . 1 . 1 31 31 G H2' H 1 4.1255 0.0000 . 1 . . . . A 31 G H2' . 30942 1 133 . 1 . 1 31 31 G H3' H 1 4.4357 0.0000 . 1 . . . . A 31 G H3' . 30942 1 134 . 1 . 1 31 31 G H8 H 1 7.4923 0.0000 . 1 . . . . A 31 G H8 . 30942 1 135 . 1 . 1 32 32 U H1' H 1 5.1895 0.0000 . 1 . . . . A 32 U H1' . 30942 1 136 . 1 . 1 32 32 U H2' H 1 4.6119 0.0000 . 1 . . . . A 32 U H2' . 30942 1 137 . 1 . 1 32 32 U H3' H 1 4.5523 0.0000 . 1 . . . . A 32 U H3' . 30942 1 138 . 1 . 1 32 32 U H5 H 1 4.9465 0.0000 . 1 . . . . A 32 U H5 . 30942 1 139 . 1 . 1 32 32 U H6 H 1 7.6934 0.0000 . 1 . . . . A 32 U H6 . 30942 1 140 . 1 . 1 33 33 G H1' H 1 5.6567 0.0000 . 1 . . . . A 33 G H1' . 30942 1 141 . 1 . 1 33 33 G H2' H 1 4.5623 0.0000 . 1 . . . . A 33 G H2' . 30942 1 142 . 1 . 1 33 33 G H3' H 1 4.5916 0.0000 . 1 . . . . A 33 G H3' . 30942 1 143 . 1 . 1 33 33 G H8 H 1 7.5826 0.0000 . 1 . . . . A 33 G H8 . 30942 1 144 . 1 . 1 34 34 U H1' H 1 5.3993 0.0000 . 1 . . . . A 34 U H1' . 30942 1 145 . 1 . 1 34 34 U H2' H 1 4.3856 0.0000 . 1 . . . . A 34 U H2' . 30942 1 146 . 1 . 1 34 34 U H3' H 1 4.5151 0.0000 . 1 . . . . A 34 U H3' . 30942 1 147 . 1 . 1 34 34 U H5 H 1 4.9939 0.0000 . 1 . . . . A 34 U H5 . 30942 1 148 . 1 . 1 34 34 U H6 H 1 7.7921 0.0000 . 1 . . . . A 34 U H6 . 30942 1 149 . 1 . 1 35 35 A H1' H 1 5.9514 0.0000 . 1 . . . . A 35 A H1' . 30942 1 150 . 1 . 1 35 35 A H2' H 1 4.4677 0.0000 . 1 . . . . A 35 A H2' . 30942 1 151 . 1 . 1 35 35 A H3' H 1 4.6544 0.0000 . 1 . . . . A 35 A H3' . 30942 1 152 . 1 . 1 35 35 A H8 H 1 8.0871 0.0000 . 1 . . . . A 35 A H8 . 30942 1 153 . 1 . 1 36 36 U H1' H 1 5.3060 0.0000 . 1 . . . . A 36 U H1' . 30942 1 154 . 1 . 1 36 36 U H5 H 1 4.9286 0.0000 . 1 . . . . A 36 U H5 . 30942 1 155 . 1 . 1 36 36 U H6 H 1 7.5551 0.0000 . 1 . . . . A 36 U H6 . 30942 1 156 . 1 . 1 37 37 C H1' H 1 5.5381 0.0000 . 1 . . . . A 37 C H1' . 30942 1 157 . 1 . 1 37 37 C H2' H 1 4.3720 0.0000 . 1 . . . . A 37 C H2' . 30942 1 158 . 1 . 1 37 37 C H3' H 1 4.4652 0.0000 . 1 . . . . A 37 C H3' . 30942 1 159 . 1 . 1 37 37 C H5 H 1 5.4025 0.0000 . 1 . . . . A 37 C H5 . 30942 1 160 . 1 . 1 37 37 C H6 H 1 7.7444 0.0000 . 1 . . . . A 37 C H6 . 30942 1 161 . 1 . 1 38 38 C H1' H 1 5.6361 0.0000 . 1 . . . . A 38 C H1' . 30942 1 162 . 1 . 1 38 38 C H2' H 1 3.9533 0.0000 . 1 . . . . A 38 C H2' . 30942 1 163 . 1 . 1 38 38 C H3' H 1 4.1853 0.0000 . 1 . . . . A 38 C H3' . 30942 1 164 . 1 . 1 38 38 C H5 H 1 5.5327 0.0000 . 1 . . . . A 38 C H5 . 30942 1 165 . 1 . 1 38 38 C H6 H 1 7.6187 0.0000 . 1 . . . . A 38 C H6 . 30942 1 stop_ save_