data_27794 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27794 _Entry.Title ; 1H, 13C, and 15N chemical shift assignments of the GTP 9-12 RNA aptamer in complex with GTP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-02-20 _Entry.Accession_date 2019-02-20 _Entry.Last_release_date 2019-02-20 _Entry.Original_release_date 2019-02-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Antje Wolter . C. . . 27794 2 Angela Pianu . . . . 27794 3 Johannes Kremser . . . . 27794 4 Elisabeth Strebitzer . . . . 27794 5 Christoph Kreutz . . . . 27794 6 Elke Duchardt-Ferner . . . . 27794 7 Jens Woehnert . . . . 27794 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Goethe University Frankfurt' . 27794 2 . 'Center for Biomolecular Magnetic Resonance (BMRZ)' . 27794 3 . 'University of Innsbruck' . 27794 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27794 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 324 27794 '15N chemical shifts' 146 27794 '1H chemical shifts' 351 27794 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 . . 2019-04-29 . original BMRB . 27794 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25661 'GTP binding aptamers 9-12 and class II derive from same SELEX procedure' 27794 PDB 5LWJ 'GTP binding aptamers 9-12 and class II derive from same SELEX procedure' 27794 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27794 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31030336 _Citation.Full_citation . _Citation.Title ; NMR resonance assignments for the GTP-binding RNA aptamer 9-12 in complex with GTP ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2019 _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 Antje Wolter . C. . . 27794 1 2 Angela Pianu . . . . 27794 1 3 Johannes Kremser . . . . 27794 1 4 Elisabeth Strebitzer . . . . 27794 1 5 Robbin Schnieders . . . . 27794 1 6 Boris Fuertig . . . . 27794 1 7 Christoph Kreutz . . . . 27794 1 8 Elke Duchardt-Ferner . . . . 27794 1 9 Jens Woehnert . . . . 27794 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID GTP 27794 1 NMR 27794 1 RNA 27794 1 aptamer 27794 1 'selective labeling' 27794 1 'triple resonance assignmnet' 27794 1 stop_ save_ save_reference_1 _Citation.Sf_category citations _Citation.Sf_framecode reference_1 _Citation.Entry_ID 27794 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12185247 _Citation.Full_citation . _Citation.Title ; Isolation of high-affinity GTP aptamers from partially structured RNA libraries ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 99 _Citation.Journal_issue 18 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 11616 _Citation.Page_last 11621 _Citation.Year 2002 _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 Jonathan Davis . H. . . 27794 2 2 Jack Szostak . W. . . 27794 2 stop_ save_ save_reference_2 _Citation.Sf_category citations _Citation.Sf_framecode reference_2 _Citation.Entry_ID 27794 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15099096 _Citation.Full_citation . _Citation.Title ; Informational Complexity and Functional Activity of RNA Structures ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 126 _Citation.Journal_issue 16 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5130 _Citation.Page_last 5137 _Citation.Year 2004 _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 James Carothers . M. . . 27794 3 2 Stephanie Oestreich . C. . . 27794 3 3 Jonathan Davis . H. . . 27794 3 4 Jack Szostak . W. . . 27794 3 stop_ save_ save_reference_3 _Citation.Sf_category citations _Citation.Sf_framecode reference_3 _Citation.Entry_ID 27794 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16771507 _Citation.Full_citation . _Citation.Title ; Aptamers selected for higher-affinity binding are not more specific for the target ligand ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 128 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 7929 _Citation.Page_last 7937 _Citation.Year 2006 _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 James Carothers . M. . . 27794 4 2 Stephanie Oestreich . C. . . 27794 4 3 Jack Szostak . W. . . 27794 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27794 _Assembly.ID 1 _Assembly.Name 'RNA-ligand complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 ; The RNA-aptamer GTP 9-12 in complex with it's cognate ligand GTP in presence of Mg2+. The ligand is nucleoside triphosphate GTP. ; _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 RNA 1 $GTP_9-12_aptamer A . yes native no no . . . 27794 1 2 ligand 2 $entity_GTP A . no native no no . ligand . 27794 1 3 Mg 3 $entity_MG A . no native no no . . . 27794 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'specific ligand binding' 27794 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GTP_9-12_aptamer _Entity.Sf_category entity _Entity.Sf_framecode GTP_9-12_aptamer _Entity.Entry_ID 27794 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GTP_9-12_aptamer _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGGAGCAGUUCAGGUAACCA CGUAAGAUACGGUGCUCCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'specific ligand binding' 27794 1 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 . G . 27794 1 2 . G . 27794 1 3 . G . 27794 1 4 . A . 27794 1 5 . G . 27794 1 6 . C . 27794 1 7 . A . 27794 1 8 . G . 27794 1 9 . U . 27794 1 10 . U . 27794 1 11 . C . 27794 1 12 . A . 27794 1 13 . G . 27794 1 14 . G . 27794 1 15 . U . 27794 1 16 . A . 27794 1 17 . A . 27794 1 18 . C . 27794 1 19 . C . 27794 1 20 . A . 27794 1 21 . C . 27794 1 22 . G . 27794 1 23 . U . 27794 1 24 . A . 27794 1 25 . A . 27794 1 26 . G . 27794 1 27 . A . 27794 1 28 . U . 27794 1 29 . A . 27794 1 30 . C . 27794 1 31 . G . 27794 1 32 . G . 27794 1 33 . U . 27794 1 34 . G . 27794 1 35 . C . 27794 1 36 . U . 27794 1 37 . C . 27794 1 38 . C . 27794 1 39 . C . 27794 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 27794 1 . G 2 2 27794 1 . G 3 3 27794 1 . A 4 4 27794 1 . G 5 5 27794 1 . C 6 6 27794 1 . A 7 7 27794 1 . G 8 8 27794 1 . U 9 9 27794 1 . U 10 10 27794 1 . C 11 11 27794 1 . A 12 12 27794 1 . G 13 13 27794 1 . G 14 14 27794 1 . U 15 15 27794 1 . A 16 16 27794 1 . A 17 17 27794 1 . C 18 18 27794 1 . C 19 19 27794 1 . A 20 20 27794 1 . C 21 21 27794 1 . G 22 22 27794 1 . U 23 23 27794 1 . A 24 24 27794 1 . A 25 25 27794 1 . G 26 26 27794 1 . A 27 27 27794 1 . U 28 28 27794 1 . A 29 29 27794 1 . C 30 30 27794 1 . G 31 31 27794 1 . G 32 32 27794 1 . U 33 33 27794 1 . G 34 34 27794 1 . C 35 35 27794 1 . U 36 36 27794 1 . C 37 37 27794 1 . C 38 38 27794 1 . C 39 39 27794 1 stop_ save_ save_entity_GTP _Entity.Sf_category entity _Entity.Sf_framecode entity_GTP _Entity.Entry_ID 27794 _Entity.ID 2 _Entity.BMRB_code GTP _Entity.Name entity_GTP _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 GTP _Entity.Nonpolymer_comp_label $chem_comp_GTP _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 523.180 _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 GUANOSINE-5'-TRIPHOSPHATE BMRB 27794 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-TRIPHOSPHATE BMRB 27794 2 GTP 'Three letter code' 27794 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 GTP $chem_comp_GTP 27794 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 27794 _Entity.ID 3 _Entity.BMRB_code MG _Entity.Name entity_MG _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _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 24.305 _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 'MAGNESIUM ION' BMRB 27794 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 27794 3 MG 'Three letter code' 27794 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 MG $chem_comp_MG 27794 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 27794 _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 $GTP_9-12_aptamer . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . 'SELEX derived sequence' 27794 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 27794 _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 $GTP_9-12_aptamer . 'in vitro transcription' 'Escherichia coli, cell free' . . . . . . . . . . . pSP64 . . . 27794 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GTP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GTP _Chem_comp.Entry_ID 27794 _Chem_comp.ID GTP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-TRIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GTP _Chem_comp.PDB_code GTP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-03-23 _Chem_comp.Modified_date 2013-03-23 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GTP _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; _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 G _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H16 N5 O14 P3' _Chem_comp.Formula_weight 523.180 _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 1QRA _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 27794 GTP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.370 27794 GTP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.370 27794 GTP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 27794 GTP XKMLYUALXHKNFT-UUOKFMHZSA-N InChIKey InChI 1.03 27794 GTP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.6 27794 GTP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 27794 GTP 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 ; [[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 27794 GTP "guanosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 27794 GTP 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 PG PG PG PG . P . . N 0 . . . 1 no no . . . . 4.566 . 31.391 . 21.635 . -6.030 -2.367 0.637 1 . 27794 GTP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 4.613 . 31.907 . 23.069 . -7.326 -1.996 0.026 2 . 27794 GTP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 3.892 . 32.319 . 20.631 . -6.285 -2.982 2.103 3 . 27794 GTP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 4.143 . 30.012 . 21.613 . -5.296 -3.463 -0.286 4 . 27794 GTP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 6.160 . 31.360 . 21.228 . -5.101 -1.058 0.758 5 . 27794 GTP PB PB PB PB . P . . N 0 . . . 1 no no . . . . 6.877 . 31.202 . 19.745 . -4.818 0.206 -0.199 6 . 27794 GTP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 7.079 . 29.709 . 19.473 . -4.732 -0.250 -1.605 7 . 27794 GTP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 6.125 . 31.970 . 18.749 . -6.017 1.269 -0.052 8 . 27794 GTP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 8.251 . 31.890 . 20.003 . -3.429 0.900 0.226 9 . 27794 GTP PA PA PA PA . P . . N 0 . . . 1 no no . . . . 8.846 . 33.261 . 19.411 . -2.449 1.965 -0.479 10 . 27794 GTP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 8.888 . 33.256 . 17.957 . -2.350 1.662 -1.925 11 . 27794 GTP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 8.105 . 34.398 . 20.129 . -3.040 3.450 -0.282 12 . 27794 GTP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 10.430 . 33.153 . 19.900 . -0.988 1.876 0.190 13 . 27794 GTP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 10.549 . 33.044 . 21.378 . 0.134 2.622 -0.287 14 . 27794 GTP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 12.046 . 33.618 . 21.474 . 1.360 2.304 0.570 15 . 27794 GTP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 13.052 . 32.830 . 20.818 . 1.749 0.933 0.378 16 . 27794 GTP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 12.307 . 34.969 . 21.057 . 2.548 3.182 0.132 17 . 27794 GTP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 13.109 . 35.672 . 21.971 . 2.994 3.997 1.218 18 . 27794 GTP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 12.839 . 34.971 . 19.593 . 3.645 2.166 -0.269 19 . 27794 GTP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 13.672 . 35.961 . 19.355 . 4.929 2.593 0.190 20 . 27794 GTP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 13.846 . 33.622 . 19.927 . 3.188 0.886 0.476 21 . 27794 GTP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 14.001 . 32.833 . 18.649 . 3.711 -0.311 -0.188 22 . 27794 GTP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 12.934 . 32.452 . 17.848 . 3.094 -1.021 -1.176 23 . 27794 GTP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 13.640 . 31.798 . 16.899 . 3.843 -2.023 -1.533 24 . 27794 GTP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 15.029 . 31.889 . 17.001 . 4.981 -2.017 -0.798 25 . 27794 GTP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 15.899 . 31.394 . 16.238 . 6.129 -2.842 -0.753 26 . 27794 GTP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 15.982 . 30.680 . 15.191 . 6.235 -3.807 -1.491 27 . 27794 GTP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 17.274 . 31.628 . 16.800 . 7.106 -2.535 0.129 28 . 27794 GTP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 17.304 . 32.295 . 17.896 . 6.978 -1.454 0.950 29 . 27794 GTP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 18.677 . 32.450 . 18.475 . 7.986 -1.165 1.835 30 . 27794 GTP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 16.384 . 32.736 . 18.739 . 5.916 -0.679 0.917 31 . 27794 GTP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 15.218 . 32.517 . 18.135 . 4.911 -0.918 0.066 32 . 27794 GTP HOG2 HOG2 HOG2 HOG2 . H . . N 0 . . . 0 no no . . . . 3.595 . 33.105 . 21.075 . -6.838 -3.775 2.106 33 . 27794 GTP HOG3 HOG3 HOG3 HOG3 . H . . N 0 . . . 0 no no . . . . 3.982 . 29.715 . 22.501 . -4.439 -3.753 0.055 34 . 27794 GTP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 no no . . . . 5.858 . 31.396 . 18.041 . -6.132 1.611 0.846 35 . 27794 GTP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 no no . . . . 7.743 . 34.996 . 19.486 . -3.133 3.717 0.643 36 . 27794 GTP H5' H5' H5' H5'1 . H . . N 0 . . . 1 no no . . . . 9.819 . 33.672 . 21.910 . 0.335 2.352 -1.324 37 . 27794 GTP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 no no . . . . 10.469 . 32.007 . 21.735 . -0.086 3.688 -0.226 38 . 27794 GTP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 12.283 . 33.581 . 22.548 . 1.133 2.480 1.621 39 . 27794 GTP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 11.335 . 35.482 . 21.016 . 2.270 3.803 -0.720 40 . 27794 GTP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 13.253 . 36.555 . 21.653 . 3.741 4.571 0.998 41 . 27794 GTP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 12.075 . 34.730 . 18.840 . 3.652 2.007 -1.347 42 . 27794 GTP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 13.966 . 35.918 . 18.453 . 5.218 3.438 -0.180 43 . 27794 GTP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 14.805 . 33.958 . 20.347 . 3.503 0.916 1.519 44 . 27794 GTP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 11.873 . 32.624 . 17.951 . 2.128 -0.786 -1.599 45 . 27794 GTP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 18.102 . 31.290 . 16.354 . 7.903 -3.086 0.179 46 . 27794 GTP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . 18.794 . 32.845 . 19.386 . 8.776 -1.728 1.870 47 . 27794 GTP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 19.477 . 32.159 . 17.950 . 7.909 -0.399 2.425 48 . 27794 GTP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PG O1G no N 1 . 27794 GTP 2 . SING PG O2G no N 2 . 27794 GTP 3 . SING PG O3G no N 3 . 27794 GTP 4 . SING PG O3B no N 4 . 27794 GTP 5 . SING O2G HOG2 no N 5 . 27794 GTP 6 . SING O3G HOG3 no N 6 . 27794 GTP 7 . SING O3B PB no N 7 . 27794 GTP 8 . DOUB PB O1B no N 8 . 27794 GTP 9 . SING PB O2B no N 9 . 27794 GTP 10 . SING PB O3A no N 10 . 27794 GTP 11 . SING O2B HOB2 no N 11 . 27794 GTP 12 . SING O3A PA no N 12 . 27794 GTP 13 . DOUB PA O1A no N 13 . 27794 GTP 14 . SING PA O2A no N 14 . 27794 GTP 15 . SING PA O5' no N 15 . 27794 GTP 16 . SING O2A HOA2 no N 16 . 27794 GTP 17 . SING O5' C5' no N 17 . 27794 GTP 18 . SING C5' C4' no N 18 . 27794 GTP 19 . SING C5' H5' no N 19 . 27794 GTP 20 . SING C5' H5'' no N 20 . 27794 GTP 21 . SING C4' O4' no N 21 . 27794 GTP 22 . SING C4' C3' no N 22 . 27794 GTP 23 . SING C4' H4' no N 23 . 27794 GTP 24 . SING O4' C1' no N 24 . 27794 GTP 25 . SING C3' O3' no N 25 . 27794 GTP 26 . SING C3' C2' no N 26 . 27794 GTP 27 . SING C3' H3' no N 27 . 27794 GTP 28 . SING O3' HO3' no N 28 . 27794 GTP 29 . SING C2' O2' no N 29 . 27794 GTP 30 . SING C2' C1' no N 30 . 27794 GTP 31 . SING C2' H2' no N 31 . 27794 GTP 32 . SING O2' HO2' no N 32 . 27794 GTP 33 . SING C1' N9 no N 33 . 27794 GTP 34 . SING C1' H1' no N 34 . 27794 GTP 35 . SING N9 C8 yes N 35 . 27794 GTP 36 . SING N9 C4 yes N 36 . 27794 GTP 37 . DOUB C8 N7 yes N 37 . 27794 GTP 38 . SING C8 H8 no N 38 . 27794 GTP 39 . SING N7 C5 yes N 39 . 27794 GTP 40 . SING C5 C6 no N 40 . 27794 GTP 41 . DOUB C5 C4 yes N 41 . 27794 GTP 42 . DOUB C6 O6 no N 42 . 27794 GTP 43 . SING C6 N1 no N 43 . 27794 GTP 44 . SING N1 C2 no N 44 . 27794 GTP 45 . SING N1 HN1 no N 45 . 27794 GTP 46 . SING C2 N2 no N 46 . 27794 GTP 47 . DOUB C2 N3 no N 47 . 27794 GTP 48 . SING N2 HN21 no N 48 . 27794 GTP 49 . SING N2 HN22 no N 49 . 27794 GTP 50 . SING N3 C4 no N 50 . 27794 GTP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 27794 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _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 MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mg/q+2 InChI InChI 1.03 27794 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 27794 MG [Mg++] SMILES CACTVS 3.341 27794 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 27794 MG [Mg+2] SMILES ACDLabs 10.04 27794 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 27794 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27794 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 27794 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27794 MG 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 MG MG MG MG . MG . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 27794 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_unlabeled_H2O _Sample.Sf_category sample _Sample.Sf_framecode unlabeled_H2O _Sample.Entry_ID 27794 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'unlabeled GTP 9-12-RNA with unlabeled GTP' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'GTP 9-12 aptamer' 'natural abundance' . . 1 $GTP_9-12_aptamer . . 0.86 . . mM . . . . 27794 1 2 'nucleoside triphosphate GTP' 'natural abundance' . . 2 $entity_GTP . . 1.29 . . mM . . . . 27794 1 3 'magnesium acetate' 'natural abundance' . . 3 $entity_MG . . 2.5 . . mM . . . . 27794 1 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 1 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 27794 1 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 27794 1 stop_ save_ save_unlabeled_GTP-13C15N_H2O _Sample.Sf_category sample _Sample.Sf_framecode unlabeled_GTP-13C15N_H2O _Sample.Entry_ID 27794 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'unlabeled GTP 9-12-RNA with GTP-13C15N' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'GTP 9-12 aptamer' 'natural abundance' . . 1 $GTP_9-12_aptamer . . 0.86 . . mM . . . . 27794 2 2 'nucleoside triphosphate GTP' '[U-13C; U-15N]' . . 2 $entity_GTP . . 1.29 . . mM . . . . 27794 2 3 'magnesium acetate' 'natural abundance' . . 3 $entity_MG . . 2.5 . . mM . . . . 27794 2 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 2 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 2 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 27794 2 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 27794 2 stop_ save_ save_unlabeled_GTP-13C15N_D2O _Sample.Sf_category sample _Sample.Sf_framecode unlabeled_GTP-13C15N_D2O _Sample.Entry_ID 27794 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'unlabeled GTP 9-12-RNA with GTP-13C15N in 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 'GTP 9-12 aptamer' 'natural abundance' . . 1 $GTP_9-12_aptamer . . 0.86 . . mM . . . . 27794 3 2 'nucleoside triphosphate GTP' '[U-13C; U-15N]' . . 2 $entity_GTP . . 1.29 . . mM . . . . 27794 3 3 'magnesium acetate' 'natural abundance' . . 3 $entity_MG . . 2.5 . . mM . . . . 27794 3 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 3 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 3 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 27794 3 stop_ save_ save_15N_H2O _Sample.Sf_category sample _Sample.Sf_framecode 15N_H2O _Sample.Entry_ID 27794 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'uniformely 15N-labeled GTP 9-12-RNA with GTP-15N' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'GTP 9-12 aptamer' [U-15N] . . 1 $GTP_9-12_aptamer . . 1.035 . . mM . . . . 27794 4 2 'nucleoside triphosphate GTP' [U-15N] . . 2 $entity_GTP . . 1.55 . . mM . . . . 27794 4 3 'magnesium acetate' 'natural abundance' . . 3 $entity_MG . . 2.5 . . mM . . . . 27794 4 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 4 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 4 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 27794 4 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 27794 4 stop_ save_ save_13C15N-A-C_H2O _Sample.Sf_category sample _Sample.Sf_framecode 13C15N-A-C_H2O _Sample.Entry_ID 27794 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C15N-A/C-labeled GTP 9-12-RNA with unlabeled GTP' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'GTP 9-12 aptamer' '[U-13C; U-15N]-Ade/Cyt' . . 1 $GTP_9-12_aptamer . . 1.24 . . mM . . . . 27794 5 2 'nucleoside triphosphate GTP' 'natural abundance' . . 2 $entity_GTP . . 1.86 . . mM . . . . 27794 5 3 'magnesium acetate' 'natural abundance' . . 3 $entity_MG . . 2.5 . . mM . . . . 27794 5 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 5 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 5 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 27794 5 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 27794 5 stop_ save_ save_13C15N-A-C_D2O _Sample.Sf_category sample _Sample.Sf_framecode 13C15N-A-C_D2O _Sample.Entry_ID 27794 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C15N-A/C-labeled GTP 9-12-RNA with unlabeled GTP in 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 'GTP 9-12 aptamer' '[U-13C; U-15N]-Ade/Cyt' . . 1 $GTP_9-12_aptamer . . 1.24 . . mM . . . . 27794 6 2 'nucleoside triphosphate GTP' 'natural abundance' . . 2 $entity_GTP . . 1.86 . . mM . . . . 27794 6 3 'magnesium acetate' 'natural abundance' . . 3 $entity_MG . . 2.5 . . mM . . . . 27794 6 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 6 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 6 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 27794 6 stop_ save_ save_13C15N-G-U_H2O _Sample.Sf_category sample _Sample.Sf_framecode 13C15N-G-U_H2O _Sample.Entry_ID 27794 _Sample.ID 7 _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C15N-G/U-labeled GTP 9-12-RNA with unlabeled GTP' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'GTP 9-12 aptamer' '[U-13C; U-15N]-Ade/Cyt' . . 1 $GTP_9-12_aptamer . . 1.13 . . mM . . . . 27794 7 2 'nucleoside triphosphate GTP' 'natural abundance' . . 2 $entity_GTP . . 1.7 . . mM . . . . 27794 7 3 'magnesium acetate' 'natural abundance' . . 3 $entity_MG . . 2.5 . . mM . . . . 27794 7 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 7 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 7 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 27794 7 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 27794 7 stop_ save_ save_13C15N-G-U_D2O _Sample.Sf_category sample _Sample.Sf_framecode 13C15N-G-U_D2O _Sample.Entry_ID 27794 _Sample.ID 8 _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C15N-G/U-labeled GTP 9-12-RNA with unlabeled GTP in 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 'GTP 9-12 aptamer' '[U-13C; U-15N]-Ade/Cyt' . . 1 $GTP_9-12_aptamer . . 1.13 . . mM . . . . 27794 8 2 'nucleoside triphosphate GTP' 'natural abundance' . . 2 $entity_GTP . . 1.7 . . mM . . . . 27794 8 3 'magnesium acetate' 'natural abundance' . . 3 $entity_MG . . 2.5 . . mM . . . . 27794 8 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 8 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 8 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 27794 8 stop_ save_ save_13C15N_H2O _Sample.Sf_category sample _Sample.Sf_framecode 13C15N_H2O _Sample.Entry_ID 27794 _Sample.ID 9 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'uniformely 13C15N-labeled GTP 9-12-RNA with unlabeled GTP' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'GTP 9-12 aptamer' '[U-13C; U-15N]' . . 1 $GTP_9-12_aptamer . . 0.67 . . mM . . . . 27794 9 2 'nucleoside triphosphate GTP' 'natural abundance' . . 2 $entity_GTP . . 1.34 . . mM . . . . 27794 9 3 'magnesium acetate' 'natural abundance' . . 3 $entity_MG . . 2.5 . . mM . . . . 27794 9 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 9 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 9 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 27794 9 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 27794 9 stop_ save_ save_sel_2H_H2O _Sample.Sf_category sample _Sample.Sf_framecode sel_2H_H2O _Sample.Entry_ID 27794 _Sample.ID 10 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'selectively deuterated GTP 9-12-RNA with uniformely deuterated GTP' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'GTP 9-12 aptamer' [U-2H] . . 1 $GTP_9-12_aptamer . . 1 . . mM . . . . 27794 10 2 'nucleoside triphosphate GTP' [U-2H] . . 2 $entity_GTP . . 1.5 . . mM . . . . 27794 10 3 'magnesium acetate' 'natural abundance' . . 3 $entity_MG . . 2.5 . . mM . . . . 27794 10 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 10 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 27794 10 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 27794 10 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 27794 10 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 27794 _Sample_condition_list.ID 1 _Sample_condition_list.Details '293K, standard NMR-buffer pH 6.3' 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' 50 . mM 27794 1 pH 6.3 . pH 27794 1 pressure 1 . atm 27794 1 temperature 293 . K 27794 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 27794 _Sample_condition_list.ID 2 _Sample_condition_list.Details '278 K, standard NMR-buffer pH 6.3' 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' 50 . mM 27794 2 pH 6.3 . pH 27794 2 pressure 1 . atm 27794 2 temperature 278 . K 27794 2 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27794 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.8.4.2. _Software.DOI . _Software.Details 'RNA repository, Computer Aided Resonance Assignment' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' 'Institute of Molecular Biology and Biophysics, ETH Zuerich' . 27794 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27794 1 'data analysis' 27794 1 'peak picking' 27794 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27794 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version '2.1 to 3.5' _Software.DOI . _Software.Details 'Bruker Biospin software for data aquisition, processing and analysis' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27794 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27794 2 processing 27794 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_950_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 950_MHz _NMR_spectrometer.Entry_ID 27794 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_800_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800_MHz _NMR_spectrometer.Entry_ID 27794 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_700_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 700_MHz _NMR_spectrometer.Entry_ID 27794 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_600_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600_MHz _NMR_spectrometer.Entry_ID 27794 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27794 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 950_MHz Bruker Avance . 950 . . . 27794 1 2 800_MHz Bruker Avance . 800 . . . 27794 1 3 700_MHz Bruker Avance . 700 . . . 27794 1 4 600_MHz Bruker Avance . 600 . . . 27794 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 27794 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $15N_H2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 7 $13C15N-G-U_H2O isotropic . . 1 $sample_conditions_1 . . . 2 $800_MHz . . . . . . . . . . . . . . . . 27794 1 3 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . 4 $15N_H2O isotropic . . 1 $sample_conditions_1 . . . 2 $800_MHz . . . . . . . . . . . . . . . . 27794 1 4 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . 5 $13C15N-A-C_H2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 5 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . 7 $13C15N-G-U_H2O isotropic . . 1 $sample_conditions_1 . . . 2 $800_MHz . . . . . . . . . . . . . . . . 27794 1 6 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 9 $13C15N_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $950_MHz . . . . . . . . . . . . . . . . 27794 1 7 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 6 $13C15N-A-C_D2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 8 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 7 $13C15N-G-U_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $950_MHz . . . . . . . . . . . . . . . . 27794 1 9 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 6 $13C15N-A-C_D2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 10 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 8 $13C15N-G-U_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $800_MHz . . . . . . . . . . . . . . . . 27794 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . 6 $13C15N-A-C_D2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 8 $13C15N-G-U_D2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 13 '3D HCCH-COSY' no . . . . . . . . . . 6 $13C15N-A-C_D2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 14 '3D HCCH-COSY' no . . . . . . . . . . 8 $13C15N-G-U_D2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 15 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $unlabeled_H2O isotropic . . 1 $sample_conditions_1 . . . 2 $800_MHz . . . . . . . . . . . . . . . . 27794 1 16 '2D 1H-1H NOESY' no . . . . . . . . . . 10 $sel_2H_H2O isotropic . . 2 $sample_conditions_2 . . . 3 $700_MHz . . . . . . . . . . . . . . . . 27794 1 17 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 5 $13C15N-A-C_H2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 18 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 7 $13C15N-G-U_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $950_MHz . . . . . . . . . . . . . . . . 27794 1 19 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 6 $13C15N-A-C_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $800_MHz . . . . . . . . . . . . . . . . 27794 1 20 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 8 $13C15N-G-U_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $950_MHz . . . . . . . . . . . . . . . . 27794 1 21 '3D 1H-15N NOESY' no . . . . . . . . . . 4 $15N_H2O isotropic . . 1 $sample_conditions_1 . . . 2 $800_MHz . . . . . . . . . . . . . . . . 27794 1 22 '2D 1H-13C H(N)CO' no . . . . . . . . . . 7 $13C15N-G-U_H2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 23 HNN-COSY no . . . . . . . . . . 4 $15N_H2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 24 'SELLR HNN-COSY' no . . . . . . . . . . 4 $15N_H2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 25 'amino HNN-COSY' no . . . . . . . . . . 4 $15N_H2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 26 '2D lr-1H-13C-HSQC' no . . . . . . . . . . 7 $13C15N-G-U_H2O isotropic . . 1 $sample_conditions_1 . . . 2 $800_MHz . . . . . . . . . . . . . . . . 27794 1 27 '2D H(C)N aromatic' no . . . . . . . . . . 6 $13C15N-A-C_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $800_MHz . . . . . . . . . . . . . . . . 27794 1 28 '2D H(C)N aromatic' no . . . . . . . . . . 8 $13C15N-G-U_D2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 29 '2D H(C)N aliphatic' no . . . . . . . . . . 6 $13C15N-A-C_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $800_MHz . . . . . . . . . . . . . . . . 27794 1 30 '2D H(C)N aliphatic' no . . . . . . . . . . 8 $13C15N-G-U_D2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 31 '2D H5(C5C4N3)H3' no . . . . . . . . . . 7 $13C15N-G-U_H2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 32 '2D H5(C5C4N4)H4' no . . . . . . . . . . 5 $13C15N-A-C_H2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 33 'TROSY relayed HCCH COSY' no . . . . . . . . . . 6 $13C15N-A-C_D2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 34 '2D 13C-15N HSQC' no . . . . . . . . . . 9 $13C15N_H2O isotropic . . 1 $sample_conditions_1 . . . 2 $800_MHz . . . . . . . . . . . . . . . . 27794 1 35 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $unlabeled_GTP-13C15N_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $950_MHz . . . . . . . . . . . . . . . . 27794 1 36 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . 2 $unlabeled_GTP-13C15N_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $950_MHz . . . . . . . . . . . . . . . . 27794 1 37 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $unlabeled_GTP-13C15N_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $950_MHz . . . . . . . . . . . . . . . . 27794 1 38 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 3 $unlabeled_GTP-13C15N_D2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 39 '2D 1H-13C-NOESY aromatic' no . . . . . . . . . . 2 $unlabeled_GTP-13C15N_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $950_MHz . . . . . . . . . . . . . . . . 27794 1 40 '2D 1H-13C-NOESY aliphatic' no . . . . . . . . . . 2 $unlabeled_GTP-13C15N_H2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 41 '2D HCCH-TOCSY' no . . . . . . . . . . 6 $13C15N-A-C_D2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 42 '2D CPMG-NOESY' no . . . . . . . . . . 4 $15N_H2O isotropic . . 1 $sample_conditions_1 . . . 3 $700_MHz . . . . . . . . . . . . . . . . 27794 1 43 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $15N_H2O isotropic . . 2 $sample_conditions_2 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 44 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . 4 $15N_H2O isotropic . . 2 $sample_conditions_2 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 45 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $unlabeled_H2O isotropic . . 2 $sample_conditions_2 . . . 1 $950_MHz . . . . . . . . . . . . . . . . 27794 1 46 '2D lr-1H-15N-HSQC' no . . . . . . . . . . 4 $15N_H2O isotropic . . 1 $sample_conditions_1 . . . 4 $600_MHz . . . . . . . . . . . . . . . . 27794 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27794 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' . . . . 27794 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . 27794 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' . . . . 27794 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27794 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.04 _Assigned_chem_shift_list.Chem_shift_13C_err 0.26 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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-15N HSQC' . . . 27794 1 6 '2D 1H-13C HSQC aromatic' . . . 27794 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 12.716 0.04 . 1 . . . . . 1 G H1 . 27794 1 2 . 1 1 1 1 G H1' H 1 5.857 0.04 . 1 . . . . . 1 G H1' . 27794 1 3 . 1 1 1 1 G H2' H 1 4.955 0.04 . 1 . . . . . 1 G H2' . 27794 1 4 . 1 1 1 1 G H3' H 1 4.763 0.04 . 1 . . . . . 1 G H3' . 27794 1 5 . 1 1 1 1 G H4' H 1 4.575 0.04 . 1 . . . . . 1 G H4' . 27794 1 6 . 1 1 1 1 G H5' H 1 4.493 0.04 . 2 . . . . . 1 G H5' . 27794 1 7 . 1 1 1 1 G H5'' H 1 4.300 0.04 . 2 . . . . . 1 G H5'' . 27794 1 8 . 1 1 1 1 G H8 H 1 8.176 0.04 . 1 . . . . . 1 G H8 . 27794 1 9 . 1 1 1 1 G C1' C 13 92.498 0.26 . 1 . . . . . 1 G C1' . 27794 1 10 . 1 1 1 1 G C2 C 13 156.211 0.26 . 1 . . . . . 1 G C2 . 27794 1 11 . 1 1 1 1 G C2' C 13 74.994 0.26 . 1 . . . . . 1 G C2' . 27794 1 12 . 1 1 1 1 G C3' C 13 73.584 0.26 . 1 . . . . . 1 G C3' . 27794 1 13 . 1 1 1 1 G C4' C 13 82.940 0.26 . 1 . . . . . 1 G C4' . 27794 1 14 . 1 1 1 1 G C5 C 13 118.756 0.26 . 1 . . . . . 1 G C5 . 27794 1 15 . 1 1 1 1 G C5' C 13 65.896 0.26 . 1 . . . . . 1 G C5' . 27794 1 16 . 1 1 1 1 G C6 C 13 162.356 0.26 . 1 . . . . . 1 G C6 . 27794 1 17 . 1 1 1 1 G C8 C 13 139.172 0.26 . 1 . . . . . 1 G C8 . 27794 1 18 . 1 1 1 1 G N1 N 15 147.451 0.2 . 1 . . . . . 1 G N1 . 27794 1 19 . 1 1 1 1 G N2 N 15 75.230 0.2 . 1 . . . . . 1 G N2 . 27794 1 20 . 1 1 1 1 G N7 N 15 230.910 0.2 . 1 . . . . . 1 G N7 . 27794 1 21 . 1 1 1 1 G N9 N 15 169.480 0.2 . 1 . . . . . 1 G N9 . 27794 1 22 . 1 1 2 2 G H1 H 1 12.697 0.04 . 1 . . . . . 2 G H1 . 27794 1 23 . 1 1 2 2 G H1' H 1 5.963 0.04 . 1 . . . . . 2 G H1' . 27794 1 24 . 1 1 2 2 G H2' H 1 4.700 0.04 . 1 . . . . . 2 G H2' . 27794 1 25 . 1 1 2 2 G H3' H 1 4.614 0.04 . 1 . . . . . 2 G H3' . 27794 1 26 . 1 1 2 2 G H4' H 1 4.558 0.04 . 1 . . . . . 2 G H4' . 27794 1 27 . 1 1 2 2 G H5' H 1 4.562 0.04 . 2 . . . . . 2 G H5' . 27794 1 28 . 1 1 2 2 G H5'' H 1 4.222 0.04 . 2 . . . . . 2 G H5'' . 27794 1 29 . 1 1 2 2 G H8 H 1 7.507 0.04 . 1 . . . . . 2 G H8 . 27794 1 30 . 1 1 2 2 G C1' C 13 92.846 0.26 . 1 . . . . . 2 G C1' . 27794 1 31 . 1 1 2 2 G C2 C 13 156.328 0.26 . 1 . . . . . 2 G C2 . 27794 1 32 . 1 1 2 2 G C2' C 13 75.520 0.26 . 1 . . . . . 2 G C2' . 27794 1 33 . 1 1 2 2 G C3' C 13 72.677 0.26 . 1 . . . . . 2 G C3' . 27794 1 34 . 1 1 2 2 G C4' C 13 81.968 0.26 . 1 . . . . . 2 G C4' . 27794 1 35 . 1 1 2 2 G C5 C 13 119.006 0.26 . 1 . . . . . 2 G C5 . 27794 1 36 . 1 1 2 2 G C5' C 13 65.365 0.26 . 1 . . . . . 2 G C5' . 27794 1 37 . 1 1 2 2 G C6 C 13 161.525 0.26 . 1 . . . . . 2 G C6 . 27794 1 38 . 1 1 2 2 G C8 C 13 136.512 0.26 . 1 . . . . . 2 G C8 . 27794 1 39 . 1 1 2 2 G N1 N 15 147.762 0.2 . 1 . . . . . 2 G N1 . 27794 1 40 . 1 1 2 2 G N2 N 15 74.167 0.2 . 1 . . . . . 2 G N2 . 27794 1 41 . 1 1 2 2 G N3 N 15 162.052 0.2 . 1 . . . . . 2 G N3 . 27794 1 42 . 1 1 2 2 G N7 N 15 233.532 0.2 . 1 . . . . . 2 G N7 . 27794 1 43 . 1 1 2 2 G N9 N 15 169.910 0.2 . 1 . . . . . 2 G N9 . 27794 1 44 . 1 1 3 3 G H1 H 1 12.254 0.04 . 1 . . . . . 3 G H1 . 27794 1 45 . 1 1 3 3 G H1' H 1 5.794 0.04 . 1 . . . . . 3 G H1' . 27794 1 46 . 1 1 3 3 G H2' H 1 4.621 0.04 . 1 . . . . . 3 G H2' . 27794 1 47 . 1 1 3 3 G H3' H 1 4.525 0.04 . 1 . . . . . 3 G H3' . 27794 1 48 . 1 1 3 3 G H4' H 1 4.513 0.04 . 1 . . . . . 3 G H4' . 27794 1 49 . 1 1 3 3 G H5' H 1 4.524 0.04 . 2 . . . . . 3 G H5' . 27794 1 50 . 1 1 3 3 G H5'' H 1 4.108 0.04 . 2 . . . . . 3 G H5'' . 27794 1 51 . 1 1 3 3 G H8 H 1 7.168 0.04 . 1 . . . . . 3 G H8 . 27794 1 52 . 1 1 3 3 G C1' C 13 92.933 0.26 . 1 . . . . . 3 G C1' . 27794 1 53 . 1 1 3 3 G C2 C 13 155.919 0.26 . 1 . . . . . 3 G C2 . 27794 1 54 . 1 1 3 3 G C2' C 13 75.356 0.26 . 1 . . . . . 3 G C2' . 27794 1 55 . 1 1 3 3 G C3' C 13 72.793 0.26 . 1 . . . . . 3 G C3' . 27794 1 56 . 1 1 3 3 G C4' C 13 81.886 0.26 . 1 . . . . . 3 G C4' . 27794 1 57 . 1 1 3 3 G C5 C 13 118.836 0.26 . 1 . . . . . 3 G C5 . 27794 1 58 . 1 1 3 3 G C5' C 13 65.217 0.26 . 1 . . . . . 3 G C5' . 27794 1 59 . 1 1 3 3 G C6 C 13 161.434 0.26 . 1 . . . . . 3 G C6 . 27794 1 60 . 1 1 3 3 G C8 C 13 135.959 0.26 . 1 . . . . . 3 G C8 . 27794 1 61 . 1 1 3 3 G N1 N 15 147.527 0.2 . 1 . . . . . 3 G N1 . 27794 1 62 . 1 1 3 3 G N2 N 15 74.276 0.2 . 1 . . . . . 3 G N2 . 27794 1 63 . 1 1 3 3 G N3 N 15 162.432 0.2 . 1 . . . . . 3 G N3 . 27794 1 64 . 1 1 3 3 G N7 N 15 234.640 0.2 . 1 . . . . . 3 G N7 . 27794 1 65 . 1 1 3 3 G N9 N 15 169.266 0.2 . 1 . . . . . 3 G N9 . 27794 1 66 . 1 1 4 4 A H1' H 1 5.961 0.04 . 1 . . . . . 4 A H1' . 27794 1 67 . 1 1 4 4 A H2 H 1 7.450 0.04 . 1 . . . . . 4 A H2 . 27794 1 68 . 1 1 4 4 A H2' H 1 4.692 0.04 . 1 . . . . . 4 A H2' . 27794 1 69 . 1 1 4 4 A H3' H 1 4.597 0.04 . 1 . . . . . 4 A H3' . 27794 1 70 . 1 1 4 4 A H4' H 1 4.493 0.04 . 1 . . . . . 4 A H4' . 27794 1 71 . 1 1 4 4 A H5' H 1 4.529 0.04 . 2 . . . . . 4 A H5' . 27794 1 72 . 1 1 4 4 A H5'' H 1 4.108 0.04 . 2 . . . . . 4 A H5'' . 27794 1 73 . 1 1 4 4 A H8 H 1 7.674 0.04 . 1 . . . . . 4 A H8 . 27794 1 74 . 1 1 4 4 A C1' C 13 92.907 0.26 . 1 . . . . . 4 A C1' . 27794 1 75 . 1 1 4 4 A C2 C 13 153.268 0.26 . 1 . . . . . 4 A C2 . 27794 1 76 . 1 1 4 4 A C2' C 13 75.631 0.26 . 1 . . . . . 4 A C2' . 27794 1 77 . 1 1 4 4 A C3' C 13 72.892 0.26 . 1 . . . . . 4 A C3' . 27794 1 78 . 1 1 4 4 A C4 C 13 148.731 0.26 . 1 . . . . . 4 A C4 . 27794 1 79 . 1 1 4 4 A C4' C 13 81.932 0.26 . 1 . . . . . 4 A C4' . 27794 1 80 . 1 1 4 4 A C5 C 13 121.319 0.26 . 1 . . . . . 4 A C5 . 27794 1 81 . 1 1 4 4 A C5' C 13 65.085 0.26 . 1 . . . . . 4 A C5' . 27794 1 82 . 1 1 4 4 A C6 C 13 157.966 0.26 . 1 . . . . . 4 A C6 . 27794 1 83 . 1 1 4 4 A C8 C 13 139.132 0.26 . 1 . . . . . 4 A C8 . 27794 1 84 . 1 1 4 4 A N1 N 15 221.450 0.2 . 1 . . . . . 4 A N1 . 27794 1 85 . 1 1 4 4 A N3 N 15 212.339 0.2 . 1 . . . . . 4 A N3 . 27794 1 86 . 1 1 4 4 A N6 N 15 83.141 0.2 . 1 . . . . . 4 A N6 . 27794 1 87 . 1 1 4 4 A N7 N 15 229.974 0.2 . 1 . . . . . 4 A N7 . 27794 1 88 . 1 1 4 4 A N9 N 15 170.498 0.2 . 1 . . . . . 4 A N9 . 27794 1 89 . 1 1 5 5 G H1 H 1 13.308 0.04 . 1 . . . . . 5 G H1 . 27794 1 90 . 1 1 5 5 G H1' H 1 5.603 0.04 . 1 . . . . . 5 G H1' . 27794 1 91 . 1 1 5 5 G H2' H 1 4.397 0.04 . 1 . . . . . 5 G H2' . 27794 1 92 . 1 1 5 5 G H3' H 1 4.370 0.04 . 1 . . . . . 5 G H3' . 27794 1 93 . 1 1 5 5 G H4' H 1 4.449 0.04 . 1 . . . . . 5 G H4' . 27794 1 94 . 1 1 5 5 G H5' H 1 4.444 0.04 . 2 . . . . . 5 G H5' . 27794 1 95 . 1 1 5 5 G H5'' H 1 4.030 0.04 . 2 . . . . . 5 G H5'' . 27794 1 96 . 1 1 5 5 G H8 H 1 7.125 0.04 . 1 . . . . . 5 G H8 . 27794 1 97 . 1 1 5 5 G C1' C 13 92.679 0.26 . 1 . . . . . 5 G C1' . 27794 1 98 . 1 1 5 5 G C2 C 13 156.829 0.26 . 1 . . . . . 5 G C2 . 27794 1 99 . 1 1 5 5 G C2' C 13 75.270 0.26 . 1 . . . . . 5 G C2' . 27794 1 100 . 1 1 5 5 G C3' C 13 72.910 0.26 . 1 . . . . . 5 G C3' . 27794 1 101 . 1 1 5 5 G C4' C 13 81.941 0.26 . 1 . . . . . 5 G C4' . 27794 1 102 . 1 1 5 5 G C5 C 13 118.843 0.26 . 1 . . . . . 5 G C5 . 27794 1 103 . 1 1 5 5 G C5' C 13 65.713 0.26 . 1 . . . . . 5 G C5' . 27794 1 104 . 1 1 5 5 G C6 C 13 161.477 0.26 . 1 . . . . . 5 G C6 . 27794 1 105 . 1 1 5 5 G C8 C 13 135.571 0.26 . 1 . . . . . 5 G C8 . 27794 1 106 . 1 1 5 5 G N1 N 15 148.433 0.2 . 1 . . . . . 5 G N1 . 27794 1 107 . 1 1 5 5 G N2 N 15 74.883 0.2 . 1 . . . . . 5 G N2 . 27794 1 108 . 1 1 5 5 G N3 N 15 161.861 0.2 . 1 . . . . . 5 G N3 . 27794 1 109 . 1 1 5 5 G N7 N 15 234.206 0.2 . 1 . . . . . 5 G N7 . 27794 1 110 . 1 1 5 5 G N9 N 15 169.047 0.2 . 1 . . . . . 5 G N9 . 27794 1 111 . 1 1 6 6 C H1' H 1 5.478 0.04 . 1 . . . . . 6 C H1' . 27794 1 112 . 1 1 6 6 C H2' H 1 4.592 0.04 . 1 . . . . . 6 C H2' . 27794 1 113 . 1 1 6 6 C H3' H 1 4.444 0.04 . 1 . . . . . 6 C H3' . 27794 1 114 . 1 1 6 6 C H4' H 1 4.361 0.04 . 1 . . . . . 6 C H4' . 27794 1 115 . 1 1 6 6 C H5 H 1 5.126 0.04 . 1 . . . . . 6 C H5 . 27794 1 116 . 1 1 6 6 C H5' H 1 4.586 0.04 . 2 . . . . . 6 C H5' . 27794 1 117 . 1 1 6 6 C H5'' H 1 4.029 0.04 . 2 . . . . . 6 C H5'' . 27794 1 118 . 1 1 6 6 C H6 H 1 7.498 0.04 . 1 . . . . . 6 C H6 . 27794 1 119 . 1 1 6 6 C H41 H 1 8.306 0.04 . 2 . . . . . 6 C H41 . 27794 1 120 . 1 1 6 6 C H42 H 1 6.771 0.04 . 2 . . . . . 6 C H42 . 27794 1 121 . 1 1 6 6 C C1' C 13 93.587 0.26 . 1 . . . . . 6 C C1' . 27794 1 122 . 1 1 6 6 C C2' C 13 75.280 0.26 . 1 . . . . . 6 C C2' . 27794 1 123 . 1 1 6 6 C C3' C 13 72.127 0.26 . 1 . . . . . 6 C C3' . 27794 1 124 . 1 1 6 6 C C4' C 13 81.689 0.26 . 1 . . . . . 6 C C4' . 27794 1 125 . 1 1 6 6 C C5 C 13 97.389 0.26 . 1 . . . . . 6 C C5 . 27794 1 126 . 1 1 6 6 C C5' C 13 64.017 0.26 . 1 . . . . . 6 C C5' . 27794 1 127 . 1 1 6 6 C C6 C 13 140.379 0.26 . 1 . . . . . 6 C C6 . 27794 1 128 . 1 1 6 6 C N1 N 15 150.534 0.2 . 1 . . . . . 6 C N1 . 27794 1 129 . 1 1 6 6 C N3 N 15 196.423 0.2 . 1 . . . . . 6 C N3 . 27794 1 130 . 1 1 6 6 C N4 N 15 98.374 0.2 . 1 . . . . . 6 C N4 . 27794 1 131 . 1 1 7 7 A H1' H 1 5.910 0.04 . 1 . . . . . 7 A H1' . 27794 1 132 . 1 1 7 7 A H2 H 1 7.309 0.04 . 1 . . . . . 7 A H2 . 27794 1 133 . 1 1 7 7 A H2' H 1 4.594 0.04 . 1 . . . . . 7 A H2' . 27794 1 134 . 1 1 7 7 A H3' H 1 4.404 0.04 . 1 . . . . . 7 A H3' . 27794 1 135 . 1 1 7 7 A H4' H 1 4.460 0.04 . 1 . . . . . 7 A H4' . 27794 1 136 . 1 1 7 7 A H5' H 1 4.421 0.04 . 2 . . . . . 7 A H5' . 27794 1 137 . 1 1 7 7 A H5'' H 1 4.075 0.04 . 2 . . . . . 7 A H5'' . 27794 1 138 . 1 1 7 7 A H8 H 1 7.764 0.04 . 1 . . . . . 7 A H8 . 27794 1 139 . 1 1 7 7 A C1' C 13 93.315 0.26 . 1 . . . . . 7 A C1' . 27794 1 140 . 1 1 7 7 A C2 C 13 152.626 0.26 . 1 . . . . . 7 A C2 . 27794 1 141 . 1 1 7 7 A C2' C 13 75.418 0.26 . 1 . . . . . 7 A C2' . 27794 1 142 . 1 1 7 7 A C3' C 13 72.907 0.26 . 1 . . . . . 7 A C3' . 27794 1 143 . 1 1 7 7 A C4 C 13 148.884 0.26 . 1 . . . . . 7 A C4 . 27794 1 144 . 1 1 7 7 A C4' C 13 81.816 0.26 . 1 . . . . . 7 A C4' . 27794 1 145 . 1 1 7 7 A C5 C 13 120.803 0.26 . 1 . . . . . 7 A C5 . 27794 1 146 . 1 1 7 7 A C5' C 13 65.923 0.26 . 1 . . . . . 7 A C5' . 27794 1 147 . 1 1 7 7 A C6 C 13 157.166 0.26 . 1 . . . . . 7 A C6 . 27794 1 148 . 1 1 7 7 A C8 C 13 138.952 0.26 . 1 . . . . . 7 A C8 . 27794 1 149 . 1 1 7 7 A N1 N 15 221.157 0.2 . 1 . . . . . 7 A N1 . 27794 1 150 . 1 1 7 7 A N3 N 15 214.946 0.2 . 1 . . . . . 7 A N3 . 27794 1 151 . 1 1 7 7 A N6 N 15 81.444 0.2 . 1 . . . . . 7 A N6 . 27794 1 152 . 1 1 7 7 A N7 N 15 231.352 0.2 . 1 . . . . . 7 A N7 . 27794 1 153 . 1 1 7 7 A N9 N 15 170.288 0.2 . 1 . . . . . 7 A N9 . 27794 1 154 . 1 1 8 8 G H1' H 1 5.429 0.04 . 1 . . . . . 8 G H1' . 27794 1 155 . 1 1 8 8 G H2' H 1 3.829 0.04 . 1 . . . . . 8 G H2' . 27794 1 156 . 1 1 8 8 G H3' H 1 4.410 0.04 . 1 . . . . . 8 G H3' . 27794 1 157 . 1 1 8 8 G H4' H 1 4.281 0.04 . 1 . . . . . 8 G H4' . 27794 1 158 . 1 1 8 8 G H5' H 1 4.363 0.04 . 2 . . . . . 8 G H5' . 27794 1 159 . 1 1 8 8 G H5'' H 1 3.974 0.04 . 2 . . . . . 8 G H5'' . 27794 1 160 . 1 1 8 8 G H8 H 1 7.094 0.04 . 1 . . . . . 8 G H8 . 27794 1 161 . 1 1 8 8 G H21 H 1 5.851 0.2 . 1 . . . . . 8 G H21 . 27794 1 162 . 1 1 8 8 G H22 H 1 5.851 0.2 . 1 . . . . . 8 G H22 . 27794 1 163 . 1 1 8 8 G C1' C 13 91.714 0.26 . 1 . . . . . 8 G C1' . 27794 1 164 . 1 1 8 8 G C2 C 13 155.935 0.26 . 1 . . . . . 8 G C2 . 27794 1 165 . 1 1 8 8 G C2' C 13 76.382 0.26 . 1 . . . . . 8 G C2' . 27794 1 166 . 1 1 8 8 G C3' C 13 73.149 0.26 . 1 . . . . . 8 G C3' . 27794 1 167 . 1 1 8 8 G C4' C 13 82.712 0.26 . 1 . . . . . 8 G C4' . 27794 1 168 . 1 1 8 8 G C5 C 13 118.581 0.26 . 1 . . . . . 8 G C5 . 27794 1 169 . 1 1 8 8 G C5' C 13 64.879 0.26 . 1 . . . . . 8 G C5' . 27794 1 170 . 1 1 8 8 G C8 C 13 136.416 0.26 . 1 . . . . . 8 G C8 . 27794 1 171 . 1 1 8 8 G N1 N 15 146.789 0.2 . 1 . . . . . 8 G N1 . 27794 1 172 . 1 1 8 8 G N2 N 15 71.914 0.2 . 1 . . . . . 8 G N2 . 27794 1 173 . 1 1 8 8 G N7 N 15 235.832 0.2 . 1 . . . . . 8 G N7 . 27794 1 174 . 1 1 8 8 G N9 N 15 170.032 0.2 . 1 . . . . . 8 G N9 . 27794 1 175 . 1 1 9 9 U H1' H 1 5.242 0.04 . 1 . . . . . 9 U H1' . 27794 1 176 . 1 1 9 9 U H2' H 1 3.663 0.04 . 1 . . . . . 9 U H2' . 27794 1 177 . 1 1 9 9 U H3 H 1 10.905 0.04 . 1 . . . . . 9 U H3 . 27794 1 178 . 1 1 9 9 U H3' H 1 4.367 0.04 . 1 . . . . . 9 U H3' . 27794 1 179 . 1 1 9 9 U H4' H 1 4.349 0.04 . 1 . . . . . 9 U H4' . 27794 1 180 . 1 1 9 9 U H5 H 1 4.357 0.04 . 1 . . . . . 9 U H5 . 27794 1 181 . 1 1 9 9 U H5' H 1 4.092 0.04 . 2 . . . . . 9 U H5' . 27794 1 182 . 1 1 9 9 U H5'' H 1 3.850 0.04 . 2 . . . . . 9 U H5'' . 27794 1 183 . 1 1 9 9 U H6 H 1 6.976 0.04 . 1 . . . . . 9 U H6 . 27794 1 184 . 1 1 9 9 U C1' C 13 87.116 0.26 . 1 . . . . . 9 U C1' . 27794 1 185 . 1 1 9 9 U C2 C 13 152.818 0.26 . 1 . . . . . 9 U C2 . 27794 1 186 . 1 1 9 9 U C2' C 13 77.045 0.26 . 1 . . . . . 9 U C2' . 27794 1 187 . 1 1 9 9 U C3' C 13 78.703 0.26 . 1 . . . . . 9 U C3' . 27794 1 188 . 1 1 9 9 U C4 C 13 167.548 0.26 . 1 . . . . . 9 U C4 . 27794 1 189 . 1 1 9 9 U C4' C 13 84.352 0.26 . 1 . . . . . 9 U C4' . 27794 1 190 . 1 1 9 9 U C5 C 13 102.775 0.26 . 1 . . . . . 9 U C5 . 27794 1 191 . 1 1 9 9 U C5' C 13 68.321 0.26 . 1 . . . . . 9 U C5' . 27794 1 192 . 1 1 9 9 U C6 C 13 142.038 0.26 . 1 . . . . . 9 U C6 . 27794 1 193 . 1 1 9 9 U N1 N 15 139.709 0.2 . 1 . . . . . 9 U N1 . 27794 1 194 . 1 1 9 9 U N3 N 15 158.460 0.2 . 1 . . . . . 9 U N3 . 27794 1 195 . 1 1 10 10 U H1' H 1 5.247 0.04 . 1 . . . . . 10 U H1' . 27794 1 196 . 1 1 10 10 U H2' H 1 5.126 0.04 . 1 . . . . . 10 U H2' . 27794 1 197 . 1 1 10 10 U H3 H 1 14.084 0.04 . 1 . . . . . 10 U H3 . 27794 1 198 . 1 1 10 10 U H3' H 1 4.794 0.04 . 1 . . . . . 10 U H3' . 27794 1 199 . 1 1 10 10 U H4' H 1 4.167 0.04 . 1 . . . . . 10 U H4' . 27794 1 200 . 1 1 10 10 U H5 H 1 5.383 0.04 . 1 . . . . . 10 U H5 . 27794 1 201 . 1 1 10 10 U H5' H 1 4.498 0.04 . 2 . . . . . 10 U H5' . 27794 1 202 . 1 1 10 10 U H5'' H 1 4.377 0.04 . 2 . . . . . 10 U H5'' . 27794 1 203 . 1 1 10 10 U H6 H 1 7.662 0.04 . 1 . . . . . 10 U H6 . 27794 1 204 . 1 1 10 10 U HO2' H 1 9.232 0.04 . 1 . . . . . 10 U HO2' . 27794 1 205 . 1 1 10 10 U C1' C 13 96.950 0.26 . 1 . . . . . 10 U C1' . 27794 1 206 . 1 1 10 10 U C2 C 13 152.776 0.26 . 1 . . . . . 10 U C2 . 27794 1 207 . 1 1 10 10 U C2' C 13 75.208 0.26 . 1 . . . . . 10 U C2' . 27794 1 208 . 1 1 10 10 U C3' C 13 73.023 0.26 . 1 . . . . . 10 U C3' . 27794 1 209 . 1 1 10 10 U C4 C 13 170.230 0.26 . 1 . . . . . 10 U C4 . 27794 1 210 . 1 1 10 10 U C4' C 13 86.090 0.26 . 1 . . . . . 10 U C4' . 27794 1 211 . 1 1 10 10 U C5 C 13 103.182 0.26 . 1 . . . . . 10 U C5 . 27794 1 212 . 1 1 10 10 U C5' C 13 66.283 0.26 . 1 . . . . . 10 U C5' . 27794 1 213 . 1 1 10 10 U C6 C 13 141.635 0.26 . 1 . . . . . 10 U C6 . 27794 1 214 . 1 1 10 10 U N1 N 15 144.880 0.2 . 1 . . . . . 10 U N1 . 27794 1 215 . 1 1 10 10 U N3 N 15 161.454 0.2 . 1 . . . . . 10 U N3 . 27794 1 216 . 1 1 11 11 C H1' H 1 5.471 0.04 . 1 . . . . . 11 C H1' . 27794 1 217 . 1 1 11 11 C H2' H 1 3.910 0.04 . 1 . . . . . 11 C H2' . 27794 1 218 . 1 1 11 11 C H3' H 1 4.475 0.04 . 1 . . . . . 11 C H3' . 27794 1 219 . 1 1 11 11 C H4' H 1 4.040 0.04 . 1 . . . . . 11 C H4' . 27794 1 220 . 1 1 11 11 C H5 H 1 5.992 0.04 . 1 . . . . . 11 C H5 . 27794 1 221 . 1 1 11 11 C H5' H 1 3.833 0.04 . 2 . . . . . 11 C H5' . 27794 1 222 . 1 1 11 11 C H5'' H 1 3.687 0.04 . 2 . . . . . 11 C H5'' . 27794 1 223 . 1 1 11 11 C H6 H 1 8.082 0.04 . 1 . . . . . 11 C H6 . 27794 1 224 . 1 1 11 11 C H41 H 1 7.354 0.04 . 2 . . . . . 11 C H41 . 27794 1 225 . 1 1 11 11 C C1' C 13 89.459 0.26 . 1 . . . . . 11 C C1' . 27794 1 226 . 1 1 11 11 C C2' C 13 77.121 0.26 . 1 . . . . . 11 C C2' . 27794 1 227 . 1 1 11 11 C C3' C 13 78.016 0.26 . 1 . . . . . 11 C C3' . 27794 1 228 . 1 1 11 11 C C4' C 13 87.445 0.26 . 1 . . . . . 11 C C4' . 27794 1 229 . 1 1 11 11 C C5 C 13 99.305 0.26 . 1 . . . . . 11 C C5 . 27794 1 230 . 1 1 11 11 C C5' C 13 67.160 0.26 . 1 . . . . . 11 C C5' . 27794 1 231 . 1 1 11 11 C C6 C 13 144.741 0.26 . 1 . . . . . 11 C C6 . 27794 1 232 . 1 1 11 11 C N1 N 15 149.914 0.2 . 1 . . . . . 11 C N1 . 27794 1 233 . 1 1 11 11 C N4 N 15 94.149 0.2 . 1 . . . . . 11 C N4 . 27794 1 234 . 1 1 12 12 A H1' H 1 5.006 0.04 . 1 . . . . . 12 A H1' . 27794 1 235 . 1 1 12 12 A H2 H 1 8.051 0.04 . 1 . . . . . 12 A H2 . 27794 1 236 . 1 1 12 12 A H2' H 1 3.991 0.04 . 1 . . . . . 12 A H2' . 27794 1 237 . 1 1 12 12 A H3' H 1 4.848 0.04 . 1 . . . . . 12 A H3' . 27794 1 238 . 1 1 12 12 A H4' H 1 4.521 0.04 . 1 . . . . . 12 A H4' . 27794 1 239 . 1 1 12 12 A H5' H 1 3.958 0.04 . 2 . . . . . 12 A H5' . 27794 1 240 . 1 1 12 12 A H5'' H 1 3.317 0.04 . 2 . . . . . 12 A H5'' . 27794 1 241 . 1 1 12 12 A H8 H 1 8.149 0.04 . 1 . . . . . 12 A H8 . 27794 1 242 . 1 1 12 12 A C1' C 13 91.358 0.26 . 1 . . . . . 12 A C1' . 27794 1 243 . 1 1 12 12 A C2 C 13 154.864 0.26 . 1 . . . . . 12 A C2 . 27794 1 244 . 1 1 12 12 A C2' C 13 79.824 0.26 . 1 . . . . . 12 A C2' . 27794 1 245 . 1 1 12 12 A C3' C 13 81.386 0.26 . 1 . . . . . 12 A C3' . 27794 1 246 . 1 1 12 12 A C4 C 13 150.029 0.26 . 1 . . . . . 12 A C4 . 27794 1 247 . 1 1 12 12 A C4' C 13 86.778 0.26 . 1 . . . . . 12 A C4' . 27794 1 248 . 1 1 12 12 A C5 C 13 119.180 0.26 . 1 . . . . . 12 A C5 . 27794 1 249 . 1 1 12 12 A C5' C 13 67.813 0.26 . 1 . . . . . 12 A C5' . 27794 1 250 . 1 1 12 12 A C6 C 13 156.573 0.26 . 1 . . . . . 12 A C6 . 27794 1 251 . 1 1 12 12 A C8 C 13 141.486 0.26 . 1 . . . . . 12 A C8 . 27794 1 252 . 1 1 12 12 A N1 N 15 218.594 0.2 . 1 . . . . . 12 A N1 . 27794 1 253 . 1 1 12 12 A N3 N 15 217.295 0.2 . 1 . . . . . 12 A N3 . 27794 1 254 . 1 1 12 12 A N6 N 15 81.283 0.2 . 1 . . . . . 12 A N6 . 27794 1 255 . 1 1 12 12 A N7 N 15 228.480 0.2 . 1 . . . . . 12 A N7 . 27794 1 256 . 1 1 12 12 A N9 N 15 170.306 0.2 . 1 . . . . . 12 A N9 . 27794 1 257 . 1 1 13 13 G H1 H 1 12.753 0.04 . 1 . . . . . 13 G H1 . 27794 1 258 . 1 1 13 13 G H1' H 1 3.963 0.04 . 1 . . . . . 13 G H1' . 27794 1 259 . 1 1 13 13 G H2' H 1 4.944 0.04 . 1 . . . . . 13 G H2' . 27794 1 260 . 1 1 13 13 G H3' H 1 4.381 0.04 . 1 . . . . . 13 G H3' . 27794 1 261 . 1 1 13 13 G H4' H 1 3.711 0.04 . 1 . . . . . 13 G H4' . 27794 1 262 . 1 1 13 13 G H5' H 1 3.616 0.04 . 2 . . . . . 13 G H5' . 27794 1 263 . 1 1 13 13 G H5'' H 1 3.424 0.04 . 2 . . . . . 13 G H5'' . 27794 1 264 . 1 1 13 13 G H8 H 1 7.736 0.04 . 1 . . . . . 13 G H8 . 27794 1 265 . 1 1 13 13 G H21 H 1 8.255 0.04 . 2 . . . . . 13 G H21 . 27794 1 266 . 1 1 13 13 G H22 H 1 6.673 0.04 . 2 . . . . . 13 G H22 . 27794 1 267 . 1 1 13 13 G C1' C 13 87.210 0.26 . 1 . . . . . 13 G C1' . 27794 1 268 . 1 1 13 13 G C2 C 13 158.464 0.26 . 1 . . . . . 13 G C2 . 27794 1 269 . 1 1 13 13 G C2' C 13 75.324 0.26 . 1 . . . . . 13 G C2' . 27794 1 270 . 1 1 13 13 G C3' C 13 79.359 0.26 . 1 . . . . . 13 G C3' . 27794 1 271 . 1 1 13 13 G C4' C 13 86.183 0.26 . 1 . . . . . 13 G C4' . 27794 1 272 . 1 1 13 13 G C5 C 13 118.733 0.26 . 1 . . . . . 13 G C5 . 27794 1 273 . 1 1 13 13 G C5' C 13 66.340 0.26 . 1 . . . . . 13 G C5' . 27794 1 274 . 1 1 13 13 G C6 C 13 161.409 0.26 . 1 . . . . . 13 G C6 . 27794 1 275 . 1 1 13 13 G C8 C 13 138.036 0.26 . 1 . . . . . 13 G C8 . 27794 1 276 . 1 1 13 13 G N1 N 15 150.770 0.2 . 1 . . . . . 13 G N1 . 27794 1 277 . 1 1 13 13 G N2 N 15 77.366 0.2 . 1 . . . . . 13 G N2 . 27794 1 278 . 1 1 13 13 G N3 N 15 167.870 0.2 . 1 . . . . . 13 G N3 . 27794 1 279 . 1 1 13 13 G N7 N 15 230.862 0.2 . 1 . . . . . 13 G N7 . 27794 1 280 . 1 1 13 13 G N9 N 15 166.813 0.2 . 1 . . . . . 13 G N9 . 27794 1 281 . 1 1 14 14 G H1 H 1 11.979 0.04 . 1 . . . . . 14 G H1 . 27794 1 282 . 1 1 14 14 G H1' H 1 5.544 0.04 . 1 . . . . . 14 G H1' . 27794 1 283 . 1 1 14 14 G H2' H 1 5.219 0.04 . 1 . . . . . 14 G H2' . 27794 1 284 . 1 1 14 14 G H3' H 1 4.884 0.04 . 1 . . . . . 14 G H3' . 27794 1 285 . 1 1 14 14 G H4' H 1 4.970 0.04 . 1 . . . . . 14 G H4' . 27794 1 286 . 1 1 14 14 G H5' H 1 3.581 0.04 . 2 . . . . . 14 G H5' . 27794 1 287 . 1 1 14 14 G H5'' H 1 3.463 0.04 . 2 . . . . . 14 G H5'' . 27794 1 288 . 1 1 14 14 G H8 H 1 8.050 0.04 . 1 . . . . . 14 G H8 . 27794 1 289 . 1 1 14 14 G H21 H 1 10.272 0.04 . 2 . . . . . 14 G H21 . 27794 1 290 . 1 1 14 14 G H22 H 1 7.500 0.04 . 2 . . . . . 14 G H22 . 27794 1 291 . 1 1 14 14 G C1' C 13 89.059 0.26 . 1 . . . . . 14 G C1' . 27794 1 292 . 1 1 14 14 G C2 C 13 158.763 0.26 . 1 . . . . . 14 G C2 . 27794 1 293 . 1 1 14 14 G C2' C 13 73.681 0.26 . 1 . . . . . 14 G C2' . 27794 1 294 . 1 1 14 14 G C3' C 13 78.841 0.26 . 1 . . . . . 14 G C3' . 27794 1 295 . 1 1 14 14 G C4' C 13 87.628 0.26 . 1 . . . . . 14 G C4' . 27794 1 296 . 1 1 14 14 G C5 C 13 117.055 0.26 . 1 . . . . . 14 G C5 . 27794 1 297 . 1 1 14 14 G C5' C 13 69.060 0.26 . 1 . . . . . 14 G C5' . 27794 1 298 . 1 1 14 14 G C6 C 13 159.598 0.26 . 1 . . . . . 14 G C6 . 27794 1 299 . 1 1 14 14 G C8 C 13 137.870 0.26 . 1 . . . . . 14 G C8 . 27794 1 300 . 1 1 14 14 G N1 N 15 148.201 0.2 . 1 . . . . . 14 G N1 . 27794 1 301 . 1 1 14 14 G N2 N 15 85.967 0.2 . 1 . . . . . 14 G N2 . 27794 1 302 . 1 1 14 14 G N3 N 15 158.315 0.2 . 1 . . . . . 14 G N3 . 27794 1 303 . 1 1 14 14 G N7 N 15 234.144 0.2 . 1 . . . . . 14 G N7 . 27794 1 304 . 1 1 14 14 G N9 N 15 168.470 0.2 . 1 . . . . . 14 G N9 . 27794 1 305 . 1 1 15 15 U H1' H 1 6.122 0.04 . 1 . . . . . 15 U H1' . 27794 1 306 . 1 1 15 15 U H2' H 1 4.034 0.04 . 1 . . . . . 15 U H2' . 27794 1 307 . 1 1 15 15 U H3' H 1 4.665 0.04 . 1 . . . . . 15 U H3' . 27794 1 308 . 1 1 15 15 U H4' H 1 4.268 0.04 . 1 . . . . . 15 U H4' . 27794 1 309 . 1 1 15 15 U H5 H 1 4.231 0.04 . 1 . . . . . 15 U H5 . 27794 1 310 . 1 1 15 15 U H5' H 1 4.476 0.04 . 2 . . . . . 15 U H5' . 27794 1 311 . 1 1 15 15 U H5'' H 1 4.359 0.04 . 2 . . . . . 15 U H5'' . 27794 1 312 . 1 1 15 15 U H6 H 1 6.691 0.04 . 1 . . . . . 15 U H6 . 27794 1 313 . 1 1 15 15 U C1' C 13 93.759 0.26 . 1 . . . . . 15 U C1' . 27794 1 314 . 1 1 15 15 U C2' C 13 74.082 0.26 . 1 . . . . . 15 U C2' . 27794 1 315 . 1 1 15 15 U C3' C 13 71.870 0.26 . 1 . . . . . 15 U C3' . 27794 1 316 . 1 1 15 15 U C4' C 13 80.731 0.26 . 1 . . . . . 15 U C4' . 27794 1 317 . 1 1 15 15 U C5 C 13 105.880 0.26 . 1 . . . . . 15 U C5 . 27794 1 318 . 1 1 15 15 U C5' C 13 63.012 0.26 . 1 . . . . . 15 U C5' . 27794 1 319 . 1 1 15 15 U C6 C 13 143.017 0.26 . 1 . . . . . 15 U C6 . 27794 1 320 . 1 1 15 15 U N1 N 15 145.822 0.2 . 1 . . . . . 15 U N1 . 27794 1 321 . 1 1 16 16 A H1' H 1 5.105 0.04 . 1 . . . . . 16 A H1' . 27794 1 322 . 1 1 16 16 A H2 H 1 8.652 0.04 . 1 . . . . . 16 A H2 . 27794 1 323 . 1 1 16 16 A H2' H 1 4.119 0.04 . 1 . . . . . 16 A H2' . 27794 1 324 . 1 1 16 16 A H3' H 1 4.853 0.04 . 1 . . . . . 16 A H3' . 27794 1 325 . 1 1 16 16 A H4' H 1 4.079 0.04 . 1 . . . . . 16 A H4' . 27794 1 326 . 1 1 16 16 A H5' H 1 4.317 0.04 . 2 . . . . . 16 A H5' . 27794 1 327 . 1 1 16 16 A H5'' H 1 4.130 0.04 . 2 . . . . . 16 A H5'' . 27794 1 328 . 1 1 16 16 A H8 H 1 8.141 0.04 . 1 . . . . . 16 A H8 . 27794 1 329 . 1 1 16 16 A H61 H 1 7.446 0.04 . 2 . . . . . 16 A H61 . 27794 1 330 . 1 1 16 16 A H62 H 1 7.004 0.04 . 2 . . . . . 16 A H62 . 27794 1 331 . 1 1 16 16 A C1' C 13 94.264 0.26 . 1 . . . . . 16 A C1' . 27794 1 332 . 1 1 16 16 A C2 C 13 155.870 0.26 . 1 . . . . . 16 A C2 . 27794 1 333 . 1 1 16 16 A C2' C 13 74.924 0.26 . 1 . . . . . 16 A C2' . 27794 1 334 . 1 1 16 16 A C3' C 13 71.822 0.26 . 1 . . . . . 16 A C3' . 27794 1 335 . 1 1 16 16 A C4 C 13 150.946 0.26 . 1 . . . . . 16 A C4 . 27794 1 336 . 1 1 16 16 A C4' C 13 82.799 0.26 . 1 . . . . . 16 A C4' . 27794 1 337 . 1 1 16 16 A C5 C 13 121.243 0.26 . 1 . . . . . 16 A C5 . 27794 1 338 . 1 1 16 16 A C5' C 13 63.967 0.26 . 1 . . . . . 16 A C5' . 27794 1 339 . 1 1 16 16 A C6 C 13 158.111 0.26 . 1 . . . . . 16 A C6 . 27794 1 340 . 1 1 16 16 A C8 C 13 140.257 0.26 . 1 . . . . . 16 A C8 . 27794 1 341 . 1 1 16 16 A N1 N 15 231.924 0.2 . 1 . . . . . 16 A N1 . 27794 1 342 . 1 1 16 16 A N3 N 15 209.606 0.2 . 1 . . . . . 16 A N3 . 27794 1 343 . 1 1 16 16 A N6 N 15 83.881 0.2 . 1 . . . . . 16 A N6 . 27794 1 344 . 1 1 16 16 A N7 N 15 237.304 0.2 . 1 . . . . . 16 A N7 . 27794 1 345 . 1 1 16 16 A N9 N 15 169.972 0.2 . 1 . . . . . 16 A N9 . 27794 1 346 . 1 1 17 17 A H1' H 1 6.207 0.04 . 1 . . . . . 17 A H1' . 27794 1 347 . 1 1 17 17 A H2 H 1 7.635 0.04 . 1 . . . . . 17 A H2 . 27794 1 348 . 1 1 17 17 A H2' H 1 5.284 0.04 . 1 . . . . . 17 A H2' . 27794 1 349 . 1 1 17 17 A H3' H 1 4.938 0.04 . 1 . . . . . 17 A H3' . 27794 1 350 . 1 1 17 17 A H4' H 1 4.775 0.04 . 1 . . . . . 17 A H4' . 27794 1 351 . 1 1 17 17 A H5' H 1 4.377 0.04 . 2 . . . . . 17 A H5' . 27794 1 352 . 1 1 17 17 A H5'' H 1 4.181 0.04 . 2 . . . . . 17 A H5'' . 27794 1 353 . 1 1 17 17 A H8 H 1 8.528 0.04 . 1 . . . . . 17 A H8 . 27794 1 354 . 1 1 17 17 A H61 H 1 7.420 0.04 . 2 . . . . . 17 A H61 . 27794 1 355 . 1 1 17 17 A C1' C 13 88.960 0.26 . 1 . . . . . 17 A C1' . 27794 1 356 . 1 1 17 17 A C2 C 13 153.697 0.26 . 1 . . . . . 17 A C2 . 27794 1 357 . 1 1 17 17 A C2' C 13 76.184 0.26 . 1 . . . . . 17 A C2' . 27794 1 358 . 1 1 17 17 A C3' C 13 79.430 0.26 . 1 . . . . . 17 A C3' . 27794 1 359 . 1 1 17 17 A C4 C 13 152.508 0.26 . 1 . . . . . 17 A C4 . 27794 1 360 . 1 1 17 17 A C4' C 13 88.721 0.26 . 1 . . . . . 17 A C4' . 27794 1 361 . 1 1 17 17 A C5 C 13 120.050 0.26 . 1 . . . . . 17 A C5 . 27794 1 362 . 1 1 17 17 A C5' C 13 68.077 0.26 . 1 . . . . . 17 A C5' . 27794 1 363 . 1 1 17 17 A C6 C 13 156.660 0.26 . 1 . . . . . 17 A C6 . 27794 1 364 . 1 1 17 17 A C8 C 13 140.354 0.26 . 1 . . . . . 17 A C8 . 27794 1 365 . 1 1 17 17 A N1 N 15 228.903 0.2 . 1 . . . . . 17 A N1 . 27794 1 366 . 1 1 17 17 A N3 N 15 215.861 0.2 . 1 . . . . . 17 A N3 . 27794 1 367 . 1 1 17 17 A N6 N 15 80.079 0.2 . 1 . . . . . 17 A N6 . 27794 1 368 . 1 1 17 17 A N7 N 15 233.372 0.2 . 1 . . . . . 17 A N7 . 27794 1 369 . 1 1 17 17 A N9 N 15 169.034 0.2 . 1 . . . . . 17 A N9 . 27794 1 370 . 1 1 18 18 C H1' H 1 5.612 0.04 . 1 . . . . . 18 C H1' . 27794 1 371 . 1 1 18 18 C H2' H 1 4.760 0.04 . 1 . . . . . 18 C H2' . 27794 1 372 . 1 1 18 18 C H3' H 1 4.556 0.04 . 1 . . . . . 18 C H3' . 27794 1 373 . 1 1 18 18 C H4' H 1 4.540 0.04 . 1 . . . . . 18 C H4' . 27794 1 374 . 1 1 18 18 C H5 H 1 5.972 0.04 . 1 . . . . . 18 C H5 . 27794 1 375 . 1 1 18 18 C H5' H 1 4.716 0.04 . 2 . . . . . 18 C H5' . 27794 1 376 . 1 1 18 18 C H5'' H 1 4.242 0.04 . 2 . . . . . 18 C H5'' . 27794 1 377 . 1 1 18 18 C H6 H 1 8.407 0.04 . 1 . . . . . 18 C H6 . 27794 1 378 . 1 1 18 18 C H41 H 1 9.262 0.04 . 2 . . . . . 18 C H41 . 27794 1 379 . 1 1 18 18 C H42 H 1 7.452 0.04 . 2 . . . . . 18 C H42 . 27794 1 380 . 1 1 18 18 C C1' C 13 94.063 0.26 . 1 . . . . . 18 C C1' . 27794 1 381 . 1 1 18 18 C C2' C 13 75.055 0.26 . 1 . . . . . 18 C C2' . 27794 1 382 . 1 1 18 18 C C3' C 13 71.949 0.26 . 1 . . . . . 18 C C3' . 27794 1 383 . 1 1 18 18 C C4' C 13 82.403 0.26 . 1 . . . . . 18 C C4' . 27794 1 384 . 1 1 18 18 C C5 C 13 97.031 0.26 . 1 . . . . . 18 C C5 . 27794 1 385 . 1 1 18 18 C C5' C 13 63.002 0.26 . 1 . . . . . 18 C C5' . 27794 1 386 . 1 1 18 18 C C6 C 13 143.869 0.26 . 1 . . . . . 18 C C6 . 27794 1 387 . 1 1 18 18 C N1 N 15 154.244 0.2 . 1 . . . . . 18 C N1 . 27794 1 388 . 1 1 18 18 C N3 N 15 198.724 0.2 . 1 . . . . . 18 C N3 . 27794 1 389 . 1 1 18 18 C N4 N 15 96.172 0.2 . 1 . . . . . 18 C N4 . 27794 1 390 . 1 1 19 19 C H1' H 1 5.692 0.04 . 1 . . . . . 19 C H1' . 27794 1 391 . 1 1 19 19 C H2' H 1 4.661 0.04 . 1 . . . . . 19 C H2' . 27794 1 392 . 1 1 19 19 C H3' H 1 4.531 0.04 . 1 . . . . . 19 C H3' . 27794 1 393 . 1 1 19 19 C H4' H 1 4.507 0.04 . 1 . . . . . 19 C H4' . 27794 1 394 . 1 1 19 19 C H5 H 1 5.938 0.04 . 1 . . . . . 19 C H5 . 27794 1 395 . 1 1 19 19 C H5' H 1 4.585 0.04 . 2 . . . . . 19 C H5' . 27794 1 396 . 1 1 19 19 C H5'' H 1 4.111 0.04 . 2 . . . . . 19 C H5'' . 27794 1 397 . 1 1 19 19 C H6 H 1 7.800 0.04 . 1 . . . . . 19 C H6 . 27794 1 398 . 1 1 19 19 C H41 H 1 8.142 0.04 . 2 . . . . . 19 C H41 . 27794 1 399 . 1 1 19 19 C H42 H 1 5.958 0.04 . 2 . . . . . 19 C H42 . 27794 1 400 . 1 1 19 19 C C1' C 13 93.894 0.26 . 1 . . . . . 19 C C1' . 27794 1 401 . 1 1 19 19 C C2' C 13 75.246 0.26 . 1 . . . . . 19 C C2' . 27794 1 402 . 1 1 19 19 C C3' C 13 71.965 0.26 . 1 . . . . . 19 C C3' . 27794 1 403 . 1 1 19 19 C C4' C 13 81.660 0.26 . 1 . . . . . 19 C C4' . 27794 1 404 . 1 1 19 19 C C5 C 13 98.423 0.26 . 1 . . . . . 19 C C5 . 27794 1 405 . 1 1 19 19 C C5' C 13 64.432 0.26 . 1 . . . . . 19 C C5' . 27794 1 406 . 1 1 19 19 C C6 C 13 140.432 0.26 . 1 . . . . . 19 C C6 . 27794 1 407 . 1 1 19 19 C N1 N 15 151.997 0.2 . 1 . . . . . 19 C N1 . 27794 1 408 . 1 1 19 19 C N3 N 15 197.635 0.2 . 1 . . . . . 19 C N3 . 27794 1 409 . 1 1 19 19 C N4 N 15 94.414 0.2 . 1 . . . . . 19 C N4 . 27794 1 410 . 1 1 20 20 A H1' H 1 6.038 0.04 . 1 . . . . . 20 A H1' . 27794 1 411 . 1 1 20 20 A H2 H 1 6.899 0.04 . 1 . . . . . 20 A H2 . 27794 1 412 . 1 1 20 20 A H2' H 1 4.670 0.04 . 1 . . . . . 20 A H2' . 27794 1 413 . 1 1 20 20 A H3' H 1 4.544 0.04 . 1 . . . . . 20 A H3' . 27794 1 414 . 1 1 20 20 A H4' H 1 4.528 0.04 . 1 . . . . . 20 A H4' . 27794 1 415 . 1 1 20 20 A H5' H 1 4.636 0.04 . 2 . . . . . 20 A H5' . 27794 1 416 . 1 1 20 20 A H5'' H 1 4.122 0.04 . 2 . . . . . 20 A H5'' . 27794 1 417 . 1 1 20 20 A H8 H 1 7.851 0.04 . 1 . . . . . 20 A H8 . 27794 1 418 . 1 1 20 20 A H61 H 1 8.886 0.04 . 2 . . . . . 20 A H61 . 27794 1 419 . 1 1 20 20 A H62 H 1 6.537 0.04 . 2 . . . . . 20 A H62 . 27794 1 420 . 1 1 20 20 A C1' C 13 93.487 0.26 . 1 . . . . . 20 A C1' . 27794 1 421 . 1 1 20 20 A C2 C 13 153.100 0.26 . 1 . . . . . 20 A C2 . 27794 1 422 . 1 1 20 20 A C2' C 13 75.111 0.26 . 1 . . . . . 20 A C2' . 27794 1 423 . 1 1 20 20 A C3' C 13 71.883 0.26 . 1 . . . . . 20 A C3' . 27794 1 424 . 1 1 20 20 A C4 C 13 148.940 0.26 . 1 . . . . . 20 A C4 . 27794 1 425 . 1 1 20 20 A C4' C 13 82.182 0.26 . 1 . . . . . 20 A C4' . 27794 1 426 . 1 1 20 20 A C5 C 13 120.837 0.26 . 1 . . . . . 20 A C5 . 27794 1 427 . 1 1 20 20 A C5' C 13 64.129 0.26 . 1 . . . . . 20 A C5' . 27794 1 428 . 1 1 20 20 A C6 C 13 157.939 0.26 . 1 . . . . . 20 A C6 . 27794 1 429 . 1 1 20 20 A C8 C 13 138.072 0.26 . 1 . . . . . 20 A C8 . 27794 1 430 . 1 1 20 20 A N1 N 15 228.637 0.2 . 1 . . . . . 20 A N1 . 27794 1 431 . 1 1 20 20 A N3 N 15 211.585 0.2 . 1 . . . . . 20 A N3 . 27794 1 432 . 1 1 20 20 A N6 N 15 85.021 0.2 . 1 . . . . . 20 A N6 . 27794 1 433 . 1 1 20 20 A N7 N 15 230.329 0.2 . 1 . . . . . 20 A N7 . 27794 1 434 . 1 1 20 20 A N9 N 15 170.618 0.2 . 1 . . . . . 20 A N9 . 27794 1 435 . 1 1 21 21 C H1' H 1 4.955 0.04 . 1 . . . . . 21 C H1' . 27794 1 436 . 1 1 21 21 C H2' H 1 4.123 0.04 . 1 . . . . . 21 C H2' . 27794 1 437 . 1 1 21 21 C H3' H 1 4.426 0.04 . 1 . . . . . 21 C H3' . 27794 1 438 . 1 1 21 21 C H4' H 1 4.364 0.04 . 1 . . . . . 21 C H4' . 27794 1 439 . 1 1 21 21 C H5 H 1 5.317 0.04 . 1 . . . . . 21 C H5 . 27794 1 440 . 1 1 21 21 C H5' H 1 4.503 0.04 . 2 . . . . . 21 C H5' . 27794 1 441 . 1 1 21 21 C H5'' H 1 4.053 0.04 . 2 . . . . . 21 C H5'' . 27794 1 442 . 1 1 21 21 C H6 H 1 7.438 0.04 . 1 . . . . . 21 C H6 . 27794 1 443 . 1 1 21 21 C H41 H 1 8.826 0.04 . 2 . . . . . 21 C H41 . 27794 1 444 . 1 1 21 21 C H42 H 1 6.653 0.04 . 2 . . . . . 21 C H42 . 27794 1 445 . 1 1 21 21 C C1' C 13 93.743 0.26 . 1 . . . . . 21 C C1' . 27794 1 446 . 1 1 21 21 C C2' C 13 75.080 0.26 . 1 . . . . . 21 C C2' . 27794 1 447 . 1 1 21 21 C C3' C 13 71.991 0.26 . 1 . . . . . 21 C C3' . 27794 1 448 . 1 1 21 21 C C4' C 13 81.455 0.26 . 1 . . . . . 21 C C4' . 27794 1 449 . 1 1 21 21 C C5 C 13 97.225 0.26 . 1 . . . . . 21 C C5 . 27794 1 450 . 1 1 21 21 C C5' C 13 64.281 0.26 . 1 . . . . . 21 C C5' . 27794 1 451 . 1 1 21 21 C C6 C 13 140.005 0.26 . 1 . . . . . 21 C C6 . 27794 1 452 . 1 1 21 21 C N1 N 15 150.522 0.2 . 1 . . . . . 21 C N1 . 27794 1 453 . 1 1 21 21 C N3 N 15 198.513 0.2 . 1 . . . . . 21 C N3 . 27794 1 454 . 1 1 21 21 C N4 N 15 96.628 0.2 . 1 . . . . . 21 C N4 . 27794 1 455 . 1 1 22 22 G H1 H 1 10.066 0.04 . 1 . . . . . 22 G H1 . 27794 1 456 . 1 1 22 22 G H1' H 1 5.638 0.04 . 1 . . . . . 22 G H1' . 27794 1 457 . 1 1 22 22 G H2' H 1 4.116 0.04 . 1 . . . . . 22 G H2' . 27794 1 458 . 1 1 22 22 G H3' H 1 4.690 0.04 . 1 . . . . . 22 G H3' . 27794 1 459 . 1 1 22 22 G H4' H 1 4.494 0.04 . 1 . . . . . 22 G H4' . 27794 1 460 . 1 1 22 22 G H5' H 1 4.660 0.04 . 2 . . . . . 22 G H5' . 27794 1 461 . 1 1 22 22 G H5'' H 1 4.104 0.04 . 2 . . . . . 22 G H5'' . 27794 1 462 . 1 1 22 22 G H8 H 1 7.947 0.04 . 1 . . . . . 22 G H8 . 27794 1 463 . 1 1 22 22 G C1' C 13 91.460 0.26 . 1 . . . . . 22 G C1' . 27794 1 464 . 1 1 22 22 G C2 C 13 156.132 0.26 . 1 . . . . . 22 G C2 . 27794 1 465 . 1 1 22 22 G C2' C 13 75.769 0.26 . 1 . . . . . 22 G C2' . 27794 1 466 . 1 1 22 22 G C3' C 13 73.078 0.26 . 1 . . . . . 22 G C3' . 27794 1 467 . 1 1 22 22 G C4' C 13 81.618 0.26 . 1 . . . . . 22 G C4' . 27794 1 468 . 1 1 22 22 G C5 C 13 118.436 0.26 . 1 . . . . . 22 G C5 . 27794 1 469 . 1 1 22 22 G C5' C 13 64.395 0.26 . 1 . . . . . 22 G C5' . 27794 1 470 . 1 1 22 22 G C6 C 13 160.482 0.26 . 1 . . . . . 22 G C6 . 27794 1 471 . 1 1 22 22 G C8 C 13 137.366 0.26 . 1 . . . . . 22 G C8 . 27794 1 472 . 1 1 22 22 G N1 N 15 146.104 0.2 . 1 . . . . . 22 G N1 . 27794 1 473 . 1 1 22 22 G N2 N 15 76.856 0.2 . 1 . . . . . 22 G N2 . 27794 1 474 . 1 1 22 22 G N7 N 15 234.416 0.2 . 1 . . . . . 22 G N7 . 27794 1 475 . 1 1 22 22 G N9 N 15 170.034 0.2 . 1 . . . . . 22 G N9 . 27794 1 476 . 1 1 23 23 U H2' H 1 4.521 0.04 . 1 . . . . . 23 U H2' . 27794 1 477 . 1 1 23 23 U H3 H 1 11.191 0.04 . 1 . . . . . 23 U H3 . 27794 1 478 . 1 1 23 23 U H3' H 1 4.205 0.04 . 1 . . . . . 23 U H3' . 27794 1 479 . 1 1 23 23 U H4' H 1 4.116 0.04 . 1 . . . . . 23 U H4' . 27794 1 480 . 1 1 23 23 U H5 H 1 4.843 0.04 . 1 . . . . . 23 U H5 . 27794 1 481 . 1 1 23 23 U H5' H 1 4.468 0.04 . 2 . . . . . 23 U H5' . 27794 1 482 . 1 1 23 23 U H5'' H 1 3.975 0.04 . 2 . . . . . 23 U H5'' . 27794 1 483 . 1 1 23 23 U H6 H 1 7.317 0.04 . 1 . . . . . 23 U H6 . 27794 1 484 . 1 1 23 23 U C2 C 13 152.231 0.26 . 1 . . . . . 23 U C2 . 27794 1 485 . 1 1 23 23 U C2' C 13 73.812 0.26 . 1 . . . . . 23 U C2' . 27794 1 486 . 1 1 23 23 U C3' C 13 72.679 0.26 . 1 . . . . . 23 U C3' . 27794 1 487 . 1 1 23 23 U C4 C 13 169.255 0.26 . 1 . . . . . 23 U C4 . 27794 1 488 . 1 1 23 23 U C4' C 13 81.455 0.26 . 1 . . . . . 23 U C4' . 27794 1 489 . 1 1 23 23 U C5 C 13 101.195 0.26 . 1 . . . . . 23 U C5 . 27794 1 490 . 1 1 23 23 U C5' C 13 65.489 0.26 . 1 . . . . . 23 U C5' . 27794 1 491 . 1 1 23 23 U C6 C 13 142.288 0.26 . 1 . . . . . 23 U C6 . 27794 1 492 . 1 1 23 23 U N1 N 15 148.514 0.2 . 1 . . . . . 23 U N1 . 27794 1 493 . 1 1 23 23 U N3 N 15 159.873 0.2 . 1 . . . . . 23 U N3 . 27794 1 494 . 1 1 24 24 A H1' H 1 5.619 0.04 . 1 . . . . . 24 A H1' . 27794 1 495 . 1 1 24 24 A H2 H 1 7.705 0.04 . 1 . . . . . 24 A H2 . 27794 1 496 . 1 1 24 24 A H2' H 1 4.447 0.04 . 1 . . . . . 24 A H2' . 27794 1 497 . 1 1 24 24 A H3' H 1 4.464 0.04 . 1 . . . . . 24 A H3' . 27794 1 498 . 1 1 24 24 A H4' H 1 4.220 0.04 . 1 . . . . . 24 A H4' . 27794 1 499 . 1 1 24 24 A H5' H 1 4.245 0.04 . 2 . . . . . 24 A H5' . 27794 1 500 . 1 1 24 24 A H5'' H 1 3.929 0.04 . 2 . . . . . 24 A H5'' . 27794 1 501 . 1 1 24 24 A H8 H 1 8.035 0.04 . 1 . . . . . 24 A H8 . 27794 1 502 . 1 1 24 24 A H61 H 1 6.586 0.2 . 2 . . . . . 24 A H61 . 27794 1 503 . 1 1 24 24 A H62 H 1 6.586 0.2 . 2 . . . . . 24 A H62 . 27794 1 504 . 1 1 24 24 A C1' C 13 94.055 0.26 . 1 . . . . . 24 A C1' . 27794 1 505 . 1 1 24 24 A C2 C 13 153.961 0.26 . 1 . . . . . 24 A C2 . 27794 1 506 . 1 1 24 24 A C2' C 13 75.448 0.26 . 1 . . . . . 24 A C2' . 27794 1 507 . 1 1 24 24 A C3' C 13 71.430 0.26 . 1 . . . . . 24 A C3' . 27794 1 508 . 1 1 24 24 A C4 C 13 149.462 0.26 . 1 . . . . . 24 A C4 . 27794 1 509 . 1 1 24 24 A C4' C 13 82.780 0.26 . 1 . . . . . 24 A C4' . 27794 1 510 . 1 1 24 24 A C5 C 13 121.081 0.26 . 1 . . . . . 24 A C5 . 27794 1 511 . 1 1 24 24 A C5' C 13 63.613 0.26 . 1 . . . . . 24 A C5' . 27794 1 512 . 1 1 24 24 A C6 C 13 156.835 0.26 . 1 . . . . . 24 A C6 . 27794 1 513 . 1 1 24 24 A C8 C 13 141.800 0.26 . 1 . . . . . 24 A C8 . 27794 1 514 . 1 1 24 24 A N1 N 15 224.529 0.2 . 1 . . . . . 24 A N1 . 27794 1 515 . 1 1 24 24 A N3 N 15 215.245 0.2 . 1 . . . . . 24 A N3 . 27794 1 516 . 1 1 24 24 A N6 N 15 79.658 0.2 . 1 . . . . . 24 A N6 . 27794 1 517 . 1 1 24 24 A N7 N 15 229.259 0.2 . 1 . . . . . 24 A N7 . 27794 1 518 . 1 1 24 24 A N9 N 15 169.447 0.2 . 1 . . . . . 24 A N9 . 27794 1 519 . 1 1 25 25 A H1' H 1 5.867 0.04 . 1 . . . . . 25 A H1' . 27794 1 520 . 1 1 25 25 A H2 H 1 8.280 0.04 . 1 . . . . . 25 A H2 . 27794 1 521 . 1 1 25 25 A H2' H 1 3.888 0.04 . 1 . . . . . 25 A H2' . 27794 1 522 . 1 1 25 25 A H3' H 1 5.092 0.04 . 1 . . . . . 25 A H3' . 27794 1 523 . 1 1 25 25 A H4' H 1 4.215 0.04 . 1 . . . . . 25 A H4' . 27794 1 524 . 1 1 25 25 A H5' H 1 4.220 0.04 . 2 . . . . . 25 A H5' . 27794 1 525 . 1 1 25 25 A H5'' H 1 4.001 0.04 . 2 . . . . . 25 A H5'' . 27794 1 526 . 1 1 25 25 A H8 H 1 7.749 0.04 . 1 . . . . . 25 A H8 . 27794 1 527 . 1 1 25 25 A C1' C 13 91.298 0.26 . 1 . . . . . 25 A C1' . 27794 1 528 . 1 1 25 25 A C2 C 13 155.205 0.26 . 1 . . . . . 25 A C2 . 27794 1 529 . 1 1 25 25 A C2' C 13 77.796 0.26 . 1 . . . . . 25 A C2' . 27794 1 530 . 1 1 25 25 A C3' C 13 72.276 0.26 . 1 . . . . . 25 A C3' . 27794 1 531 . 1 1 25 25 A C4' C 13 83.125 0.26 . 1 . . . . . 25 A C4' . 27794 1 532 . 1 1 25 25 A C5' C 13 63.965 0.26 . 1 . . . . . 25 A C5' . 27794 1 533 . 1 1 25 25 A C8 C 13 141.383 0.26 . 1 . . . . . 25 A C8 . 27794 1 534 . 1 1 25 25 A N7 N 15 222.462 0.2 . 1 . . . . . 25 A N7 . 27794 1 535 . 1 1 25 25 A N9 N 15 171.415 0.2 . 1 . . . . . 25 A N9 . 27794 1 536 . 1 1 26 26 G H1 H 1 12.913 0.04 . 1 . . . . . 26 G H1 . 27794 1 537 . 1 1 26 26 G H1' H 1 5.472 0.04 . 1 . . . . . 26 G H1' . 27794 1 538 . 1 1 26 26 G H2' H 1 5.011 0.04 . 1 . . . . . 26 G H2' . 27794 1 539 . 1 1 26 26 G H3' H 1 4.770 0.04 . 1 . . . . . 26 G H3' . 27794 1 540 . 1 1 26 26 G H4' H 1 4.351 0.04 . 1 . . . . . 26 G H4' . 27794 1 541 . 1 1 26 26 G H5' H 1 4.044 0.04 . 2 . . . . . 26 G H5' . 27794 1 542 . 1 1 26 26 G H5'' H 1 3.841 0.04 . 2 . . . . . 26 G H5'' . 27794 1 543 . 1 1 26 26 G H8 H 1 7.880 0.04 . 1 . . . . . 26 G H8 . 27794 1 544 . 1 1 26 26 G H21 H 1 9.385 0.04 . 2 . . . . . 26 G H21 . 27794 1 545 . 1 1 26 26 G H22 H 1 7.796 0.04 . 2 . . . . . 26 G H22 . 27794 1 546 . 1 1 26 26 G C1' C 13 87.424 0.26 . 1 . . . . . 26 G C1' . 27794 1 547 . 1 1 26 26 G C2 C 13 157.615 0.26 . 1 . . . . . 26 G C2 . 27794 1 548 . 1 1 26 26 G C2' C 13 72.396 0.26 . 1 . . . . . 26 G C2' . 27794 1 549 . 1 1 26 26 G C3' C 13 76.321 0.26 . 1 . . . . . 26 G C3' . 27794 1 550 . 1 1 26 26 G C4' C 13 84.887 0.26 . 1 . . . . . 26 G C4' . 27794 1 551 . 1 1 26 26 G C5 C 13 117.204 0.26 . 1 . . . . . 26 G C5 . 27794 1 552 . 1 1 26 26 G C5' C 13 67.821 0.26 . 1 . . . . . 26 G C5' . 27794 1 553 . 1 1 26 26 G C6 C 13 161.915 0.26 . 1 . . . . . 26 G C6 . 27794 1 554 . 1 1 26 26 G C8 C 13 138.613 0.26 . 1 . . . . . 26 G C8 . 27794 1 555 . 1 1 26 26 G N1 N 15 147.593 0.2 . 1 . . . . . 26 G N1 . 27794 1 556 . 1 1 26 26 G N2 N 15 81.172 0.2 . 1 . . . . . 26 G N2 . 27794 1 557 . 1 1 26 26 G N3 N 15 162.046 0.2 . 1 . . . . . 26 G N3 . 27794 1 558 . 1 1 26 26 G N7 N 15 236.872 0.2 . 1 . . . . . 26 G N7 . 27794 1 559 . 1 1 26 26 G N9 N 15 164.787 0.2 . 1 . . . . . 26 G N9 . 27794 1 560 . 1 1 27 27 A H2 H 1 8.064 0.04 . 1 . . . . . 27 A H2 . 27794 1 561 . 1 1 27 27 A H8 H 1 7.516 0.04 . 1 . . . . . 27 A H8 . 27794 1 562 . 1 1 27 27 A C2 C 13 154.793 0.26 . 1 . . . . . 27 A C2 . 27794 1 563 . 1 1 27 27 A C8 C 13 138.992 0.26 . 1 . . . . . 27 A C8 . 27794 1 564 . 1 1 27 27 A N1 N 15 223.606 0.2 . 1 . . . . . 27 A N1 . 27794 1 565 . 1 1 27 27 A N3 N 15 216.224 0.2 . 1 . . . . . 27 A N3 . 27794 1 566 . 1 1 28 28 U H3' H 1 4.767 0.04 . 1 . . . . . 28 U H3' . 27794 1 567 . 1 1 28 28 U H4' H 1 4.612 0.04 . 1 . . . . . 28 U H4' . 27794 1 568 . 1 1 28 28 U H5' H 1 4.308 0.04 . 2 . . . . . 28 U H5' . 27794 1 569 . 1 1 28 28 U C3' C 13 77.990 0.26 . 1 . . . . . 28 U C3' . 27794 1 570 . 1 1 28 28 U C4' C 13 86.467 0.26 . 1 . . . . . 28 U C4' . 27794 1 571 . 1 1 28 28 U C5' C 13 68.097 0.26 . 1 . . . . . 28 U C5' . 27794 1 572 . 1 1 29 29 A H1' H 1 5.384 0.04 . 1 . . . . . 29 A H1' . 27794 1 573 . 1 1 29 29 A H2 H 1 7.993 0.04 . 1 . . . . . 29 A H2 . 27794 1 574 . 1 1 29 29 A H2' H 1 4.635 0.04 . 1 . . . . . 29 A H2' . 27794 1 575 . 1 1 29 29 A H3' H 1 4.426 0.04 . 1 . . . . . 29 A H3' . 27794 1 576 . 1 1 29 29 A H4' H 1 4.460 0.04 . 1 . . . . . 29 A H4' . 27794 1 577 . 1 1 29 29 A H5' H 1 4.546 0.04 . 2 . . . . . 29 A H5' . 27794 1 578 . 1 1 29 29 A H5'' H 1 4.207 0.04 . 2 . . . . . 29 A H5'' . 27794 1 579 . 1 1 29 29 A H8 H 1 7.634 0.04 . 1 . . . . . 29 A H8 . 27794 1 580 . 1 1 29 29 A C1' C 13 93.384 0.26 . 1 . . . . . 29 A C1' . 27794 1 581 . 1 1 29 29 A C2 C 13 153.746 0.26 . 1 . . . . . 29 A C2 . 27794 1 582 . 1 1 29 29 A C2' C 13 75.148 0.26 . 1 . . . . . 29 A C2' . 27794 1 583 . 1 1 29 29 A C3' C 13 72.514 0.26 . 1 . . . . . 29 A C3' . 27794 1 584 . 1 1 29 29 A C4 C 13 148.717 0.26 . 1 . . . . . 29 A C4 . 27794 1 585 . 1 1 29 29 A C4' C 13 82.802 0.26 . 1 . . . . . 29 A C4' . 27794 1 586 . 1 1 29 29 A C5 C 13 121.280 0.26 . 1 . . . . . 29 A C5 . 27794 1 587 . 1 1 29 29 A C5' C 13 65.029 0.26 . 1 . . . . . 29 A C5' . 27794 1 588 . 1 1 29 29 A C6 C 13 158.586 0.26 . 1 . . . . . 29 A C6 . 27794 1 589 . 1 1 29 29 A C8 C 13 139.750 0.26 . 1 . . . . . 29 A C8 . 27794 1 590 . 1 1 29 29 A N1 N 15 228.916 0.2 . 1 . . . . . 29 A N1 . 27794 1 591 . 1 1 29 29 A N3 N 15 213.699 0.2 . 1 . . . . . 29 A N3 . 27794 1 592 . 1 1 29 29 A N6 N 15 84.685 0.2 . 1 . . . . . 29 A N6 . 27794 1 593 . 1 1 29 29 A N7 N 15 229.414 0.2 . 1 . . . . . 29 A N7 . 27794 1 594 . 1 1 29 29 A N9 N 15 167.905 0.2 . 1 . . . . . 29 A N9 . 27794 1 595 . 1 1 30 30 C H1' H 1 5.381 0.04 . 1 . . . . . 30 C H1' . 27794 1 596 . 1 1 30 30 C H2' H 1 4.343 0.04 . 1 . . . . . 30 C H2' . 27794 1 597 . 1 1 30 30 C H3' H 1 4.744 0.04 . 1 . . . . . 30 C H3' . 27794 1 598 . 1 1 30 30 C H4' H 1 4.297 0.04 . 1 . . . . . 30 C H4' . 27794 1 599 . 1 1 30 30 C H5 H 1 5.228 0.04 . 1 . . . . . 30 C H5 . 27794 1 600 . 1 1 30 30 C H5' H 1 4.529 0.04 . 2 . . . . . 30 C H5' . 27794 1 601 . 1 1 30 30 C H5'' H 1 4.108 0.04 . 2 . . . . . 30 C H5'' . 27794 1 602 . 1 1 30 30 C H6 H 1 7.269 0.04 . 1 . . . . . 30 C H6 . 27794 1 603 . 1 1 30 30 C H41 H 1 8.026 0.04 . 2 . . . . . 30 C H41 . 27794 1 604 . 1 1 30 30 C H42 H 1 6.482 0.04 . 2 . . . . . 30 C H42 . 27794 1 605 . 1 1 30 30 C C1' C 13 93.115 0.26 . 1 . . . . . 30 C C1' . 27794 1 606 . 1 1 30 30 C C2' C 13 76.654 0.26 . 1 . . . . . 30 C C2' . 27794 1 607 . 1 1 30 30 C C3' C 13 73.286 0.26 . 1 . . . . . 30 C C3' . 27794 1 608 . 1 1 30 30 C C4' C 13 82.017 0.26 . 1 . . . . . 30 C C4' . 27794 1 609 . 1 1 30 30 C C5 C 13 97.370 0.26 . 1 . . . . . 30 C C5 . 27794 1 610 . 1 1 30 30 C C5' C 13 64.158 0.26 . 1 . . . . . 30 C C5' . 27794 1 611 . 1 1 30 30 C C6 C 13 139.825 0.26 . 1 . . . . . 30 C C6 . 27794 1 612 . 1 1 30 30 C N1 N 15 150.953 0.2 . 1 . . . . . 30 C N1 . 27794 1 613 . 1 1 30 30 C N3 N 15 197.880 0.2 . 1 . . . . . 30 C N3 . 27794 1 614 . 1 1 30 30 C N4 N 15 97.770 0.2 . 1 . . . . . 30 C N4 . 27794 1 615 . 1 1 31 31 G H1 H 1 11.714 0.04 . 1 . . . . . 31 G H1 . 27794 1 616 . 1 1 31 31 G H1' H 1 5.989 0.04 . 1 . . . . . 31 G H1' . 27794 1 617 . 1 1 31 31 G H2' H 1 5.378 0.04 . 1 . . . . . 31 G H2' . 27794 1 618 . 1 1 31 31 G H3' H 1 5.262 0.04 . 1 . . . . . 31 G H3' . 27794 1 619 . 1 1 31 31 G H4' H 1 4.837 0.04 . 1 . . . . . 31 G H4' . 27794 1 620 . 1 1 31 31 G H5' H 1 4.639 0.04 . 2 . . . . . 31 G H5' . 27794 1 621 . 1 1 31 31 G H5'' H 1 4.527 0.04 . 2 . . . . . 31 G H5'' . 27794 1 622 . 1 1 31 31 G H8 H 1 7.464 0.04 . 1 . . . . . 31 G H8 . 27794 1 623 . 1 1 31 31 G H21 H 1 8.033 0.04 . 2 . . . . . 31 G H21 . 27794 1 624 . 1 1 31 31 G H22 H 1 5.481 0.04 . 2 . . . . . 31 G H22 . 27794 1 625 . 1 1 31 31 G C1' C 13 94.320 0.26 . 1 . . . . . 31 G C1' . 27794 1 626 . 1 1 31 31 G C2 C 13 155.490 0.26 . 1 . . . . . 31 G C2 . 27794 1 627 . 1 1 31 31 G C2' C 13 75.060 0.26 . 1 . . . . . 31 G C2' . 27794 1 628 . 1 1 31 31 G C3' C 13 76.290 0.26 . 1 . . . . . 31 G C3' . 27794 1 629 . 1 1 31 31 G C4' C 13 85.130 0.26 . 1 . . . . . 31 G C4' . 27794 1 630 . 1 1 31 31 G C5 C 13 119.282 0.26 . 1 . . . . . 31 G C5 . 27794 1 631 . 1 1 31 31 G C5' C 13 70.812 0.26 . 1 . . . . . 31 G C5' . 27794 1 632 . 1 1 31 31 G C6 C 13 161.351 0.26 . 1 . . . . . 31 G C6 . 27794 1 633 . 1 1 31 31 G C8 C 13 136.723 0.26 . 1 . . . . . 31 G C8 . 27794 1 634 . 1 1 31 31 G N1 N 15 147.011 0.2 . 1 . . . . . 31 G N1 . 27794 1 635 . 1 1 31 31 G N2 N 15 73.537 0.2 . 1 . . . . . 31 G N2 . 27794 1 636 . 1 1 31 31 G N3 N 15 165.613 0.2 . 1 . . . . . 31 G N3 . 27794 1 637 . 1 1 31 31 G N7 N 15 236.230 0.2 . 1 . . . . . 31 G N7 . 27794 1 638 . 1 1 31 31 G N9 N 15 165.653 0.2 . 1 . . . . . 31 G N9 . 27794 1 639 . 1 1 32 32 G H1 H 1 13.146 0.04 . 1 . . . . . 32 G H1 . 27794 1 640 . 1 1 32 32 G H1' H 1 5.997 0.04 . 1 . . . . . 32 G H1' . 27794 1 641 . 1 1 32 32 G H2' H 1 4.522 0.04 . 1 . . . . . 32 G H2' . 27794 1 642 . 1 1 32 32 G H3' H 1 5.072 0.04 . 1 . . . . . 32 G H3' . 27794 1 643 . 1 1 32 32 G H4' H 1 4.801 0.04 . 1 . . . . . 32 G H4' . 27794 1 644 . 1 1 32 32 G H5' H 1 4.587 0.04 . 2 . . . . . 32 G H5' . 27794 1 645 . 1 1 32 32 G H5'' H 1 4.342 0.04 . 2 . . . . . 32 G H5'' . 27794 1 646 . 1 1 32 32 G H8 H 1 7.270 0.04 . 1 . . . . . 32 G H8 . 27794 1 647 . 1 1 32 32 G C1' C 13 89.287 0.26 . 1 . . . . . 32 G C1' . 27794 1 648 . 1 1 32 32 G C2 C 13 157.637 0.26 . 1 . . . . . 32 G C2 . 27794 1 649 . 1 1 32 32 G C2' C 13 77.389 0.26 . 1 . . . . . 32 G C2' . 27794 1 650 . 1 1 32 32 G C3' C 13 77.936 0.26 . 1 . . . . . 32 G C3' . 27794 1 651 . 1 1 32 32 G C4' C 13 85.424 0.26 . 1 . . . . . 32 G C4' . 27794 1 652 . 1 1 32 32 G C5 C 13 116.872 0.26 . 1 . . . . . 32 G C5 . 27794 1 653 . 1 1 32 32 G C5' C 13 67.657 0.26 . 1 . . . . . 32 G C5' . 27794 1 654 . 1 1 32 32 G C6 C 13 161.524 0.26 . 1 . . . . . 32 G C6 . 27794 1 655 . 1 1 32 32 G C8 C 13 137.660 0.26 . 1 . . . . . 32 G C8 . 27794 1 656 . 1 1 32 32 G N1 N 15 148.208 0.2 . 1 . . . . . 32 G N1 . 27794 1 657 . 1 1 32 32 G N2 N 15 74.536 0.2 . 1 . . . . . 32 G N2 . 27794 1 658 . 1 1 32 32 G N3 N 15 161.426 0.2 . 1 . . . . . 32 G N3 . 27794 1 659 . 1 1 32 32 G N7 N 15 236.917 0.2 . 1 . . . . . 32 G N7 . 27794 1 660 . 1 1 32 32 G N9 N 15 164.712 0.2 . 1 . . . . . 32 G N9 . 27794 1 661 . 1 1 33 33 U H1' H 1 5.842 0.04 . 1 . . . . . 33 U H1' . 27794 1 662 . 1 1 33 33 U H2' H 1 4.840 0.04 . 1 . . . . . 33 U H2' . 27794 1 663 . 1 1 33 33 U H3 H 1 13.902 0.04 . 1 . . . . . 33 U H3 . 27794 1 664 . 1 1 33 33 U H3' H 1 4.843 0.04 . 1 . . . . . 33 U H3' . 27794 1 665 . 1 1 33 33 U H4' H 1 4.709 0.04 . 1 . . . . . 33 U H4' . 27794 1 666 . 1 1 33 33 U H5 H 1 6.033 0.04 . 1 . . . . . 33 U H5 . 27794 1 667 . 1 1 33 33 U H5' H 1 4.685 0.04 . 2 . . . . . 33 U H5' . 27794 1 668 . 1 1 33 33 U H5'' H 1 4.336 0.04 . 2 . . . . . 33 U H5'' . 27794 1 669 . 1 1 33 33 U H6 H 1 8.302 0.04 . 1 . . . . . 33 U H6 . 27794 1 670 . 1 1 33 33 U C1' C 13 92.830 0.26 . 1 . . . . . 33 U C1' . 27794 1 671 . 1 1 33 33 U C2' C 13 74.046 0.26 . 1 . . . . . 33 U C2' . 27794 1 672 . 1 1 33 33 U C3' C 13 74.811 0.26 . 1 . . . . . 33 U C3' . 27794 1 673 . 1 1 33 33 U C4' C 13 83.429 0.26 . 1 . . . . . 33 U C4' . 27794 1 674 . 1 1 33 33 U C5 C 13 104.555 0.26 . 1 . . . . . 33 U C5 . 27794 1 675 . 1 1 33 33 U C5' C 13 66.235 0.26 . 1 . . . . . 33 U C5' . 27794 1 676 . 1 1 33 33 U C6 C 13 144.402 0.26 . 1 . . . . . 33 U C6 . 27794 1 677 . 1 1 33 33 U N1 N 15 146.082 0.2 . 1 . . . . . 33 U N1 . 27794 1 678 . 1 1 33 33 U N3 N 15 164.042 0.2 . 1 . . . . . 33 U N3 . 27794 1 679 . 1 1 34 34 G H1 H 1 12.376 0.04 . 1 . . . . . 34 G H1 . 27794 1 680 . 1 1 34 34 G H1' H 1 5.950 0.04 . 1 . . . . . 34 G H1' . 27794 1 681 . 1 1 34 34 G H2' H 1 4.640 0.04 . 1 . . . . . 34 G H2' . 27794 1 682 . 1 1 34 34 G H3' H 1 4.640 0.04 . 1 . . . . . 34 G H3' . 27794 1 683 . 1 1 34 34 G H4' H 1 4.618 0.04 . 1 . . . . . 34 G H4' . 27794 1 684 . 1 1 34 34 G H5' H 1 4.602 0.04 . 2 . . . . . 34 G H5' . 27794 1 685 . 1 1 34 34 G H5'' H 1 4.353 0.04 . 2 . . . . . 34 G H5'' . 27794 1 686 . 1 1 34 34 G H8 H 1 8.017 0.04 . 1 . . . . . 34 G H8 . 27794 1 687 . 1 1 34 34 G C1' C 13 92.820 0.26 . 1 . . . . . 34 G C1' . 27794 1 688 . 1 1 34 34 G C2 C 13 156.499 0.26 . 1 . . . . . 34 G C2 . 27794 1 689 . 1 1 34 34 G C2' C 13 75.253 0.26 . 1 . . . . . 34 G C2' . 27794 1 690 . 1 1 34 34 G C3' C 13 73.315 0.26 . 1 . . . . . 34 G C3' . 27794 1 691 . 1 1 34 34 G C4' C 13 82.331 0.26 . 1 . . . . . 34 G C4' . 27794 1 692 . 1 1 34 34 G C5 C 13 118.776 0.26 . 1 . . . . . 34 G C5 . 27794 1 693 . 1 1 34 34 G C5' C 13 66.134 0.26 . 1 . . . . . 34 G C5' . 27794 1 694 . 1 1 34 34 G C6 C 13 161.478 0.26 . 1 . . . . . 34 G C6 . 27794 1 695 . 1 1 34 34 G C8 C 13 137.226 0.26 . 1 . . . . . 34 G C8 . 27794 1 696 . 1 1 34 34 G N1 N 15 147.574 0.2 . 1 . . . . . 34 G N1 . 27794 1 697 . 1 1 34 34 G N2 N 15 75.186 0.2 . 1 . . . . . 34 G N2 . 27794 1 698 . 1 1 34 34 G N3 N 15 162.323 0.2 . 1 . . . . . 34 G N3 . 27794 1 699 . 1 1 34 34 G N7 N 15 233.730 0.2 . 1 . . . . . 34 G N7 . 27794 1 700 . 1 1 34 34 G N9 N 15 169.390 0.2 . 1 . . . . . 34 G N9 . 27794 1 701 . 1 1 35 35 C H1' H 1 5.526 0.04 . 1 . . . . . 35 C H1' . 27794 1 702 . 1 1 35 35 C H2' H 1 4.369 0.04 . 1 . . . . . 35 C H2' . 27794 1 703 . 1 1 35 35 C H3' H 1 4.468 0.04 . 1 . . . . . 35 C H3' . 27794 1 704 . 1 1 35 35 C H4' H 1 4.473 0.04 . 1 . . . . . 35 C H4' . 27794 1 705 . 1 1 35 35 C H5 H 1 5.291 0.04 . 1 . . . . . 35 C H5 . 27794 1 706 . 1 1 35 35 C H5' H 1 4.629 0.04 . 2 . . . . . 35 C H5' . 27794 1 707 . 1 1 35 35 C H5'' H 1 4.139 0.04 . 2 . . . . . 35 C H5'' . 27794 1 708 . 1 1 35 35 C H6 H 1 7.732 0.04 . 1 . . . . . 35 C H6 . 27794 1 709 . 1 1 35 35 C H41 H 1 8.581 0.04 . 2 . . . . . 35 C H41 . 27794 1 710 . 1 1 35 35 C H42 H 1 6.914 0.04 . 2 . . . . . 35 C H42 . 27794 1 711 . 1 1 35 35 C C1' C 13 93.987 0.26 . 1 . . . . . 35 C C1' . 27794 1 712 . 1 1 35 35 C C2' C 13 75.393 0.26 . 1 . . . . . 35 C C2' . 27794 1 713 . 1 1 35 35 C C3' C 13 71.753 0.26 . 1 . . . . . 35 C C3' . 27794 1 714 . 1 1 35 35 C C4' C 13 81.861 0.26 . 1 . . . . . 35 C C4' . 27794 1 715 . 1 1 35 35 C C5 C 13 97.099 0.26 . 1 . . . . . 35 C C5 . 27794 1 716 . 1 1 35 35 C C5' C 13 64.367 0.26 . 1 . . . . . 35 C C5' . 27794 1 717 . 1 1 35 35 C C6 C 13 141.109 0.26 . 1 . . . . . 35 C C6 . 27794 1 718 . 1 1 35 35 C N1 N 15 151.131 0.2 . 1 . . . . . 35 C N1 . 27794 1 719 . 1 1 35 35 C N3 N 15 197.427 0.2 . 1 . . . . . 35 C N3 . 27794 1 720 . 1 1 35 35 C N4 N 15 99.047 0.2 . 1 . . . . . 35 C N4 . 27794 1 721 . 1 1 36 36 U H1' H 1 5.558 0.04 . 1 . . . . . 36 U H1' . 27794 1 722 . 1 1 36 36 U H2' H 1 4.537 0.04 . 1 . . . . . 36 U H2' . 27794 1 723 . 1 1 36 36 U H3 H 1 14.033 0.04 . 1 . . . . . 36 U H3 . 27794 1 724 . 1 1 36 36 U H3' H 1 4.552 0.04 . 1 . . . . . 36 U H3' . 27794 1 725 . 1 1 36 36 U H4' H 1 4.455 0.04 . 1 . . . . . 36 U H4' . 27794 1 726 . 1 1 36 36 U H5 H 1 5.437 0.04 . 1 . . . . . 36 U H5 . 27794 1 727 . 1 1 36 36 U H5' H 1 4.596 0.04 . 2 . . . . . 36 U H5' . 27794 1 728 . 1 1 36 36 U H5'' H 1 4.105 0.04 . 2 . . . . . 36 U H5'' . 27794 1 729 . 1 1 36 36 U H6 H 1 7.928 0.04 . 1 . . . . . 36 U H6 . 27794 1 730 . 1 1 36 36 U C1' C 13 93.723 0.26 . 1 . . . . . 36 U C1' . 27794 1 731 . 1 1 36 36 U C2 C 13 152.901 0.26 . 1 . . . . . 36 U C2 . 27794 1 732 . 1 1 36 36 U C2' C 13 75.125 0.26 . 1 . . . . . 36 U C2' . 27794 1 733 . 1 1 36 36 U C3' C 13 72.101 0.26 . 1 . . . . . 36 U C3' . 27794 1 734 . 1 1 36 36 U C4 C 13 169.493 0.26 . 1 . . . . . 36 U C4 . 27794 1 735 . 1 1 36 36 U C4' C 13 81.880 0.26 . 1 . . . . . 36 U C4' . 27794 1 736 . 1 1 36 36 U C5 C 13 103.254 0.26 . 1 . . . . . 36 U C5 . 27794 1 737 . 1 1 36 36 U C5' C 13 64.328 0.26 . 1 . . . . . 36 U C5' . 27794 1 738 . 1 1 36 36 U C6 C 13 142.123 0.26 . 1 . . . . . 36 U C6 . 27794 1 739 . 1 1 36 36 U N1 N 15 146.795 0.2 . 1 . . . . . 36 U N1 . 27794 1 740 . 1 1 36 36 U N3 N 15 162.809 0.2 . 1 . . . . . 36 U N3 . 27794 1 741 . 1 1 37 37 C H1' H 1 5.554 0.04 . 1 . . . . . 37 C H1' . 27794 1 742 . 1 1 37 37 C H2' H 1 4.338 0.04 . 1 . . . . . 37 C H2' . 27794 1 743 . 1 1 37 37 C H3' H 1 4.376 0.04 . 1 . . . . . 37 C H3' . 27794 1 744 . 1 1 37 37 C H4' H 1 4.460 0.04 . 1 . . . . . 37 C H4' . 27794 1 745 . 1 1 37 37 C H5 H 1 5.668 0.04 . 1 . . . . . 37 C H5 . 27794 1 746 . 1 1 37 37 C H5' H 1 4.549 0.04 . 2 . . . . . 37 C H5' . 27794 1 747 . 1 1 37 37 C H5'' H 1 4.095 0.04 . 2 . . . . . 37 C H5'' . 27794 1 748 . 1 1 37 37 C H6 H 1 7.922 0.04 . 1 . . . . . 37 C H6 . 27794 1 749 . 1 1 37 37 C H41 H 1 8.404 0.04 . 2 . . . . . 37 C H41 . 27794 1 750 . 1 1 37 37 C H42 H 1 6.957 0.04 . 2 . . . . . 37 C H42 . 27794 1 751 . 1 1 37 37 C C1' C 13 94.077 0.26 . 1 . . . . . 37 C C1' . 27794 1 752 . 1 1 37 37 C C2' C 13 75.421 0.26 . 1 . . . . . 37 C C2' . 27794 1 753 . 1 1 37 37 C C3' C 13 72.028 0.26 . 1 . . . . . 37 C C3' . 27794 1 754 . 1 1 37 37 C C4' C 13 81.759 0.26 . 1 . . . . . 37 C C4' . 27794 1 755 . 1 1 37 37 C C5 C 13 97.339 0.26 . 1 . . . . . 37 C C5 . 27794 1 756 . 1 1 37 37 C C5' C 13 64.649 0.26 . 1 . . . . . 37 C C5' . 27794 1 757 . 1 1 37 37 C C6 C 13 141.742 0.26 . 1 . . . . . 37 C C6 . 27794 1 758 . 1 1 37 37 C N1 N 15 151.858 0.2 . 1 . . . . . 37 C N1 . 27794 1 759 . 1 1 37 37 C N3 N 15 198.416 0.2 . 1 . . . . . 37 C N3 . 27794 1 760 . 1 1 37 37 C N4 N 15 98.035 0.2 . 1 . . . . . 37 C N4 . 27794 1 761 . 1 1 38 38 C H1' H 1 5.452 0.04 . 1 . . . . . 38 C H1' . 27794 1 762 . 1 1 38 38 C H2' H 1 4.194 0.04 . 1 . . . . . 38 C H2' . 27794 1 763 . 1 1 38 38 C H3' H 1 4.484 0.04 . 1 . . . . . 38 C H3' . 27794 1 764 . 1 1 38 38 C H4' H 1 4.358 0.04 . 1 . . . . . 38 C H4' . 27794 1 765 . 1 1 38 38 C H5 H 1 5.472 0.04 . 1 . . . . . 38 C H5 . 27794 1 766 . 1 1 38 38 C H5' H 1 4.582 0.04 . 2 . . . . . 38 C H5' . 27794 1 767 . 1 1 38 38 C H5'' H 1 4.031 0.04 . 2 . . . . . 38 C H5'' . 27794 1 768 . 1 1 38 38 C H6 H 1 7.791 0.04 . 1 . . . . . 38 C H6 . 27794 1 769 . 1 1 38 38 C H41 H 1 8.391 0.04 . 2 . . . . . 38 C H41 . 27794 1 770 . 1 1 38 38 C H42 H 1 6.884 0.04 . 2 . . . . . 38 C H42 . 27794 1 771 . 1 1 38 38 C C1' C 13 94.611 0.26 . 1 . . . . . 38 C C1' . 27794 1 772 . 1 1 38 38 C C2' C 13 75.471 0.26 . 1 . . . . . 38 C C2' . 27794 1 773 . 1 1 38 38 C C3' C 13 71.984 0.26 . 1 . . . . . 38 C C3' . 27794 1 774 . 1 1 38 38 C C4' C 13 82.069 0.26 . 1 . . . . . 38 C C4' . 27794 1 775 . 1 1 38 38 C C5 C 13 97.346 0.26 . 1 . . . . . 38 C C5 . 27794 1 776 . 1 1 38 38 C C5' C 13 64.261 0.26 . 1 . . . . . 38 C C5' . 27794 1 777 . 1 1 38 38 C C6 C 13 141.607 0.26 . 1 . . . . . 38 C C6 . 27794 1 778 . 1 1 38 38 C N1 N 15 151.370 0.2 . 1 . . . . . 38 C N1 . 27794 1 779 . 1 1 38 38 C N3 N 15 197.434 0.2 . 1 . . . . . 38 C N3 . 27794 1 780 . 1 1 38 38 C N4 N 15 97.974 0.2 . 1 . . . . . 38 C N4 . 27794 1 781 . 1 1 39 39 C H1' H 1 6.088 0.04 . 1 . . . . . 39 C H1' . 27794 1 782 . 1 1 39 39 C H2' H 1 4.631 0.04 . 1 . . . . . 39 C H2' . 27794 1 783 . 1 1 39 39 C H3' H 1 4.955 0.04 . 1 . . . . . 39 C H3' . 27794 1 784 . 1 1 39 39 C H4' H 1 4.417 0.04 . 1 . . . . . 39 C H4' . 27794 1 785 . 1 1 39 39 C H5 H 1 5.488 0.04 . 1 . . . . . 39 C H5 . 27794 1 786 . 1 1 39 39 C H5' H 1 4.527 0.04 . 2 . . . . . 39 C H5' . 27794 1 787 . 1 1 39 39 C H5'' H 1 4.092 0.04 . 2 . . . . . 39 C H5'' . 27794 1 788 . 1 1 39 39 C H6 H 1 7.489 0.04 . 1 . . . . . 39 C H6 . 27794 1 789 . 1 1 39 39 C H41 H 1 8.392 0.04 . 2 . . . . . 39 C H41 . 27794 1 790 . 1 1 39 39 C H42 H 1 7.044 0.04 . 2 . . . . . 39 C H42 . 27794 1 791 . 1 1 39 39 C C1' C 13 91.959 0.26 . 1 . . . . . 39 C C1' . 27794 1 792 . 1 1 39 39 C C2' C 13 85.180 0.26 . 1 . . . . . 39 C C2' . 27794 1 793 . 1 1 39 39 C C3' C 13 77.887 0.26 . 1 . . . . . 39 C C3' . 27794 1 794 . 1 1 39 39 C C4' C 13 85.532 0.26 . 1 . . . . . 39 C C4' . 27794 1 795 . 1 1 39 39 C C5 C 13 98.844 0.26 . 1 . . . . . 39 C C5 . 27794 1 796 . 1 1 39 39 C C5' C 13 65.640 0.26 . 1 . . . . . 39 C C5' . 27794 1 797 . 1 1 39 39 C C6 C 13 141.696 0.26 . 1 . . . . . 39 C C6 . 27794 1 798 . 1 1 39 39 C N1 N 15 150.285 0.2 . 1 . . . . . 39 C N1 . 27794 1 799 . 1 1 39 39 C N3 N 15 196.417 0.2 . 1 . . . . . 39 C N3 . 27794 1 800 . 1 1 39 39 C N4 N 15 98.739 0.2 . 1 . . . . . 39 C N4 . 27794 1 801 . 2 2 1 1 GTP H1' H 1 3.871 0.04 . 1 . . . . . 40 GTP H1' . 27794 1 802 . 2 2 1 1 GTP H1 H 1 12.905 0.04 . 1 . . . . . 40 GTP H1 . 27794 1 803 . 2 2 1 1 GTP H2' H 1 4.042 0.04 . 1 . . . . . 40 GTP H2' . 27794 1 804 . 2 2 1 1 GTP H3' H 1 4.269 0.04 . 1 . . . . . 40 GTP H3' . 27794 1 805 . 2 2 1 1 GTP H4' H 1 3.642 0.04 . 1 . . . . . 40 GTP H4' . 27794 1 806 . 2 2 1 1 GTP H5' H 1 3.884 0.04 . 2 . . . . . 40 GTP H5' . 27794 1 807 . 2 2 1 1 GTP H5'' H 1 3.650 0.04 . 2 . . . . . 40 GTP H5'' . 27794 1 808 . 2 2 1 1 GTP H8 H 1 7.581 0.04 . 1 . . . . . 40 GTP H8 . 27794 1 809 . 2 2 1 1 GTP H21 H 1 9.288 0.04 . 2 . . . . . 40 GTP H21 . 27794 1 810 . 2 2 1 1 GTP H22 H 1 8.366 0.04 . 2 . . . . . 40 GTP H22 . 27794 1 811 . 2 2 1 1 GTP C1' C 13 91.289 0.26 . 1 . . . . . 40 GTP C1' . 27794 1 812 . 2 2 1 1 GTP C2' C 13 76.718 0.26 . 1 . . . . . 40 GTP C2' . 27794 1 813 . 2 2 1 1 GTP C3' C 13 69.815 0.26 . 1 . . . . . 40 GTP C3' . 27794 1 814 . 2 2 1 1 GTP C4' C 13 81.444 0.26 . 1 . . . . . 40 GTP C4' . 27794 1 815 . 2 2 1 1 GTP C5' C 13 64.182 0.26 . 1 . . . . . 40 GTP C5' . 27794 1 816 . 2 2 1 1 GTP C8 C 13 138.404 0.26 . 1 . . . . . 40 GTP C8 . 27794 1 817 . 2 2 1 1 GTP N1 N 15 147.285 0.2 . 1 . . . . . 40 GTP N1 . 27794 1 818 . 2 2 1 1 GTP N2 N 15 82.361 0.2 . 1 . . . . . 40 GTP N2 . 27794 1 819 . 2 2 1 1 GTP N3 N 15 163.688 0.2 . 1 . . . . . 40 GTP N3 . 27794 1 820 . 2 2 1 1 GTP N7 N 15 232.070 0.2 . 1 . . . . . 40 GTP N7 . 27794 1 821 . 2 2 1 1 GTP N9 N 15 169.668 0.2 . 1 . . . . . 40 GTP N9 . 27794 1 stop_ save_