data_25661 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25661 _Entry.Title ; 1H, 13C, and 15N chemical shift assignments of a the GTP class II RNA aptamer in complex with GTP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-06-15 _Entry.Accession_date 2015-06-15 _Entry.Last_release_date 2016-09-15 _Entry.Original_release_date 2016-09-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Antje Wolter . C . . 25661 2 Elke Duchardt-Ferner . . . . 25661 3 Amir Nasiri . . . . 25661 4 Christoph Wunderlich . H . . 25661 5 Christoph Kreutz . . . . 25661 6 Jens Woehnert . . . . 25661 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Woehnert group, Goethe University Frankfurt' . 25661 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 25661 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 265 25661 '15N chemical shifts' 117 25661 '1H chemical shifts' 307 25661 '31P chemical shifts' 7 25661 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 . . 2016-09-15 . original BMRB . 25661 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 25661 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26373429 _Citation.Full_citation . _Citation.Title ; NMR resonance assignments for the class II GTP binding RNA aptamer in complex with GTP ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 1 _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 101 _Citation.Page_last 105 _Citation.Year 2016 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Antje Wolter . C. . . 25661 1 2 Elke Duchardt-Ferner . . . . 25661 1 3 Amir Nasiri . . . . 25661 1 4 Katharina Hantke . . . . 25661 1 5 Christoph Wunderlich . H. . . 25661 1 6 Christoph Kreutz . . . . 25661 1 7 Jens Woehnert . . . . 25661 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID GTP 25661 1 NMR 25661 1 RNA 25661 1 aptamer 25661 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 25661 _Citation.ID 2 _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 'Journal of the American Chemical Society' _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 . . 25661 2 2 Stephanie Oestreich . C . . 25661 2 3 Jonathan Davis . H . . 25661 2 4 Jack Szostak . W . . 25661 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Aptamer 25661 2 GTP 25661 2 RNA 25661 2 'information content' 25661 2 stop_ save_ save_citation_3 _Citation.Sf_category citations _Citation.Sf_framecode citation_3 _Citation.Entry_ID 25661 _Citation.ID 3 _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 'Journal of the American Chemical Society' _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 . . 25661 3 2 Stephanie Oestreich . C . . 25661 3 3 Jack Szostak . W . . 25661 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25661 _Assembly.ID 1 _Assembly.Name 'rna-ligand complex' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 . _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_class_II_aptamer A . yes native no no . . . 25661 1 2 "N1-Protonated Adenosine-5'-Monophosphate" 2 $entity_AP7 A . yes native no no . . . 25661 1 3 'nucleoside triphosphate GTP' 3 $entity_GTP B . yes native no no . ligand . 25661 1 4 Mg 4 $entity_MG A . no native no no . . . 25661 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GTP_class_II_aptamer _Entity.Sf_category entity _Entity.Sf_framecode GTP_class_II_aptamer _Entity.Entry_ID 25661 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GTP_class_II_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 ; GGCAGCCAGAXGAGCACGUA UACGCAAGGCUGUC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'X (AP7) represents the protonated A11' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 34 _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' 25661 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 1 G . 25661 1 2 2 G . 25661 1 3 3 C . 25661 1 4 4 A . 25661 1 5 5 G . 25661 1 6 6 C . 25661 1 7 7 C . 25661 1 8 8 A . 25661 1 9 9 G . 25661 1 10 10 A . 25661 1 11 11 AP7 . 25661 1 12 12 G . 25661 1 13 13 A . 25661 1 14 14 G . 25661 1 15 15 C . 25661 1 16 16 A . 25661 1 17 17 C . 25661 1 18 18 G . 25661 1 19 19 U . 25661 1 20 20 A . 25661 1 21 21 U . 25661 1 22 22 A . 25661 1 23 23 C . 25661 1 24 24 G . 25661 1 25 25 C . 25661 1 26 26 A . 25661 1 27 27 A . 25661 1 28 28 G . 25661 1 29 29 G . 25661 1 30 30 C . 25661 1 31 31 U . 25661 1 32 32 G . 25661 1 33 33 U . 25661 1 34 34 C . 25661 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 25661 1 . G 2 2 25661 1 . C 3 3 25661 1 . A 4 4 25661 1 . G 5 5 25661 1 . C 6 6 25661 1 . C 7 7 25661 1 . A 8 8 25661 1 . G 9 9 25661 1 . A 10 10 25661 1 . AP7 11 11 25661 1 . G 12 12 25661 1 . A 13 13 25661 1 . G 14 14 25661 1 . C 15 15 25661 1 . A 16 16 25661 1 . C 17 17 25661 1 . G 18 18 25661 1 . U 19 19 25661 1 . A 20 20 25661 1 . U 21 21 25661 1 . A 22 22 25661 1 . C 23 23 25661 1 . G 24 24 25661 1 . C 25 25 25661 1 . A 26 26 25661 1 . A 27 27 25661 1 . G 28 28 25661 1 . G 29 29 25661 1 . C 30 30 25661 1 . U 31 31 25661 1 . G 32 32 25661 1 . U 33 33 25661 1 . C 34 34 25661 1 stop_ save_ save_entity_AP7 _Entity.Sf_category entity _Entity.Sf_framecode entity_AP7 _Entity.Entry_ID 25661 _Entity.ID 2 _Entity.BMRB_code AP7 _Entity.Name "N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE" _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 AP7 _Entity.Nonpolymer_comp_label $chem_comp_AP7 _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 348.229 _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 "N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE" BMRB 25661 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID "N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE" BMRB 25661 2 AP7 'Three letter code' 25661 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 AP7 $chem_comp_AP7 25661 2 stop_ save_ save_entity_GTP _Entity.Sf_category entity _Entity.Sf_framecode entity_GTP _Entity.Entry_ID 25661 _Entity.ID 3 _Entity.BMRB_code GTP _Entity.Name GUANOSINE-5'-TRIPHOSPHATE _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 3 _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 25661 3 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 25661 3 GTP 'Three letter code' 25661 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 GTP $chem_comp_GTP 25661 3 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 25661 _Entity.ID 4 _Entity.BMRB_code MG _Entity.Name 'MAGNESIUM ION' _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 4 _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 25661 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 25661 4 MG 'Three letter code' 25661 4 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 25661 4 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 25661 _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_class_II_aptamer . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . 'SELEX derived' 25661 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 25661 _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_class_II_aptamer . 'in vitro transcription' 'E. coli - cell free' . . . . . . . . . . . . . . . 25661 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AP7 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AP7 _Chem_comp.Entry_ID 25661 _Chem_comp.ID AP7 _Chem_comp.Provenance PDB _Chem_comp.Name "N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE" _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code AP7 _Chem_comp.PDB_code AP7 _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 A _Chem_comp.Three_letter_code AP7 _Chem_comp.Number_atoms_all 38 _Chem_comp.Number_atoms_nh 23 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p+1/t4-,6-,7-,10-/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 A _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H15 N5 O7 P' _Chem_comp.Formula_weight 348.229 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1U6P _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 25661 AP7 Nc1[nH+]cnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.370 25661 AP7 Nc1[nH+]cnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.370 25661 AP7 O=P(O)(O)OCC3OC(n2cnc1c(N)[nH+]cnc12)C(O)C3O SMILES ACDLabs 12.01 25661 AP7 UDMBCSSLTHHNCD-KQYNXXCUSA-O InChIKey InChI 1.03 25661 AP7 c1[nH+]c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 25661 AP7 c1[nH+]c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 25661 AP7 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 "5'-adenylic acid" 'SYSTEMATIC NAME' ACDLabs 12.01 25661 AP7 '[(2R,3S,4R,5R)-5-(6-azanylpurin-1-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 25661 AP7 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 83.398 . 19.268 . -15.697 . -0.717 0.818 -0.421 1 . 25661 AP7 N1 N1 N1 N1 . N . . N 1 . . . 1 yes no . . . . 81.627 . 20.963 . -11.167 . -5.765 -0.407 -0.380 2 . 25661 AP7 C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 81.943 . 21.604 . -12.315 . -5.190 0.712 -0.782 3 . 25661 AP7 N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 82.404 . 21.094 . -13.472 . -3.887 0.893 -0.738 4 . 25661 AP7 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 82.532 . 19.744 . -13.355 . -3.086 -0.063 -0.277 5 . 25661 AP7 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 82.257 . 18.967 . -12.274 . -3.649 -1.272 0.163 6 . 25661 AP7 C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 81.778 . 19.612 . -11.115 . -5.045 -1.418 0.095 7 . 25661 AP7 N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 81.459 . 18.977 . -9.958 . -5.656 -2.586 0.515 8 . 25661 AP7 N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 82.513 . 17.648 . -12.539 . -2.628 -2.061 0.575 9 . 25661 AP7 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 82.945 . 17.653 . -13.796 . -1.501 -1.428 0.420 10 . 25661 AP7 N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 82.975 . 18.891 . -14.332 . -1.731 -0.191 -0.103 11 . 25661 AP7 C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 84.896 . 19.529 . -15.819 . -0.550 1.814 0.754 12 . 25661 AP7 O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 85.266 . 20.498 . -16.774 . -1.497 2.879 0.659 13 . 25661 AP7 C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 85.352 . 18.246 . -16.458 . 0.891 2.335 0.536 14 . 25661 AP7 O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 86.613 . 18.403 . -17.106 . 0.871 3.588 -0.151 15 . 25661 AP7 C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 84.286 . 17.911 . -17.496 . 1.556 1.253 -0.336 16 . 25661 AP7 O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 83.197 . 18.207 . -16.604 . 0.587 0.209 -0.535 17 . 25661 AP7 C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 84.228 . 16.451 . -17.884 . 2.786 0.691 0.379 18 . 25661 AP7 O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 83.813 . 15.664 . -16.770 . 3.462 -0.226 -0.484 19 . 25661 AP7 OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 83.394 . 13.586 . -18.082 . 4.562 -1.745 1.206 20 . 25661 AP7 OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 82.620 . 13.766 . -15.680 . 5.210 -2.049 -1.215 21 . 25661 AP7 P P P P . P . . N 0 . . . 1 no no . . . . 82.836 . 14.417 . -16.992 . 4.802 -1.008 -0.056 22 . 25661 AP7 OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . . . . . . . 5.996 0.051 0.160 23 . 25661 AP7 H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 82.803 . 20.168 . -15.913 . -0.978 1.347 -1.338 24 . 25661 AP7 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 81.290 . 21.471 . -10.374 . -6.730 -0.491 -0.430 25 . 25661 AP7 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 81.806 . 22.675 . -12.301 . -5.812 1.509 -1.162 26 . 25661 AP7 H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 81.559 . 17.984 . -9.889 . -6.621 -2.674 0.463 27 . 25661 AP7 H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 81.124 . 19.502 . -9.175 . -5.120 -3.317 0.860 28 . 25661 AP7 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 83.240 . 16.762 . -14.331 . -0.528 -1.825 0.669 29 . 25661 AP7 H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 85.293 . 19.850 . -14.845 . -0.638 1.303 1.713 30 . 25661 AP7 HO2' HO2' HO2' HO'2 . H . . N 0 . . . 0 no no . . . . 86.211 . 20.593 . -16.780 . -1.433 3.529 1.372 31 . 25661 AP7 H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 85.478 . 17.456 . -15.703 . 1.411 2.432 1.489 32 . 25661 AP7 HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . 86.873 . 17.578 . -17.499 . 0.413 4.292 0.328 33 . 25661 AP7 H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 84.376 . 18.415 . -18.470 . 1.845 1.677 -1.298 34 . 25661 AP7 H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 no no . . . . 83.509 . 16.323 . -18.707 . 3.460 1.508 0.639 35 . 25661 AP7 H5' H5' H5' H5'1 . H . . N 0 . . . 1 no no . . . . 85.226 . 16.122 . -18.209 . 2.475 0.174 1.286 36 . 25661 AP7 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 82.886 . 12.855 . -15.730 . 6.011 -2.556 -1.024 37 . 25661 AP7 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no no . . . . -0.580 . -0.741 . -0.132 . 6.208 0.570 -0.628 38 . 25661 AP7 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1' N9 no N 1 . 25661 AP7 2 . SING C1' C2' no N 2 . 25661 AP7 3 . SING C1' O4' no N 3 . 25661 AP7 4 . SING C1' H1' no N 4 . 25661 AP7 5 . SING N1 C2 yes N 5 . 25661 AP7 6 . DOUB N1 C6 yes N 6 . 25661 AP7 7 . SING N1 H1 no N 7 . 25661 AP7 8 . DOUB C2 N3 yes N 8 . 25661 AP7 9 . SING C2 H2 no N 9 . 25661 AP7 10 . SING N3 C4 yes N 10 . 25661 AP7 11 . DOUB C4 C5 yes N 11 . 25661 AP7 12 . SING C4 N9 yes N 12 . 25661 AP7 13 . SING C5 C6 yes N 13 . 25661 AP7 14 . SING C5 N7 yes N 14 . 25661 AP7 15 . SING C6 N6 no N 15 . 25661 AP7 16 . SING N6 H61 no N 16 . 25661 AP7 17 . SING N6 H62 no N 17 . 25661 AP7 18 . DOUB N7 C8 yes N 18 . 25661 AP7 19 . SING C8 N9 yes N 19 . 25661 AP7 20 . SING C8 H8 no N 20 . 25661 AP7 21 . SING C2' O2' no N 21 . 25661 AP7 22 . SING C2' C3' no N 22 . 25661 AP7 23 . SING C2' H2' no N 23 . 25661 AP7 24 . SING O2' HO2' no N 24 . 25661 AP7 25 . SING C3' O3' no N 25 . 25661 AP7 26 . SING C3' C4' no N 26 . 25661 AP7 27 . SING C3' H3' no N 27 . 25661 AP7 28 . SING O3' HO3' no N 28 . 25661 AP7 29 . SING C4' O4' no N 29 . 25661 AP7 30 . SING C4' C5' no N 30 . 25661 AP7 31 . SING C4' H4' no N 31 . 25661 AP7 32 . SING C5' O5' no N 32 . 25661 AP7 33 . SING C5' H5'' no N 33 . 25661 AP7 34 . SING C5' H5' no N 34 . 25661 AP7 35 . SING O5' P no N 35 . 25661 AP7 36 . DOUB OP1 P no N 36 . 25661 AP7 37 . SING OP2 P no N 37 . 25661 AP7 38 . SING OP2 HOP2 no N 38 . 25661 AP7 39 . SING P OP3 no N 39 . 25661 AP7 40 . SING OP3 HOP3 no N 40 . 25661 AP7 stop_ save_ save_chem_comp_GTP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GTP _Chem_comp.Entry_ID 25661 _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.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 25661 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 25661 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 25661 GTP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 25661 GTP XKMLYUALXHKNFT-UUOKFMHZSA-N InChIKey InChI 1.03 25661 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 25661 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 25661 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 25661 GTP "guanosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 25661 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 . 25661 GTP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 4.613 . 31.907 . 23.069 . -7.326 -1.996 0.026 2 . 25661 GTP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 3.892 . 32.319 . 20.631 . -6.285 -2.982 2.103 3 . 25661 GTP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 4.143 . 30.012 . 21.613 . -5.296 -3.463 -0.286 4 . 25661 GTP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 6.160 . 31.360 . 21.228 . -5.101 -1.058 0.758 5 . 25661 GTP PB PB PB PB . P . . N 0 . . . 1 no no . . . . 6.877 . 31.202 . 19.745 . -4.818 0.206 -0.199 6 . 25661 GTP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 7.079 . 29.709 . 19.473 . -4.732 -0.250 -1.605 7 . 25661 GTP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 6.125 . 31.970 . 18.749 . -6.017 1.269 -0.052 8 . 25661 GTP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 8.251 . 31.890 . 20.003 . -3.429 0.900 0.226 9 . 25661 GTP PA PA PA PA . P . . N 0 . . . 1 no no . . . . 8.846 . 33.261 . 19.411 . -2.449 1.965 -0.479 10 . 25661 GTP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 8.888 . 33.256 . 17.957 . -2.350 1.662 -1.925 11 . 25661 GTP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 8.105 . 34.398 . 20.129 . -3.040 3.450 -0.282 12 . 25661 GTP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 10.430 . 33.153 . 19.900 . -0.988 1.876 0.190 13 . 25661 GTP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 10.549 . 33.044 . 21.378 . 0.134 2.622 -0.287 14 . 25661 GTP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 12.046 . 33.618 . 21.474 . 1.360 2.304 0.570 15 . 25661 GTP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 13.052 . 32.830 . 20.818 . 1.749 0.933 0.378 16 . 25661 GTP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 12.307 . 34.969 . 21.057 . 2.548 3.182 0.132 17 . 25661 GTP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 13.109 . 35.672 . 21.971 . 2.994 3.997 1.218 18 . 25661 GTP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 12.839 . 34.971 . 19.593 . 3.645 2.166 -0.269 19 . 25661 GTP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 13.672 . 35.961 . 19.355 . 4.929 2.593 0.190 20 . 25661 GTP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 13.846 . 33.622 . 19.927 . 3.188 0.886 0.476 21 . 25661 GTP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 14.001 . 32.833 . 18.649 . 3.711 -0.311 -0.188 22 . 25661 GTP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 12.934 . 32.452 . 17.848 . 3.094 -1.021 -1.176 23 . 25661 GTP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 13.640 . 31.798 . 16.899 . 3.843 -2.023 -1.533 24 . 25661 GTP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 15.029 . 31.889 . 17.001 . 4.981 -2.017 -0.798 25 . 25661 GTP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 15.899 . 31.394 . 16.238 . 6.129 -2.842 -0.753 26 . 25661 GTP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 15.982 . 30.680 . 15.191 . 6.235 -3.807 -1.491 27 . 25661 GTP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 17.274 . 31.628 . 16.800 . 7.106 -2.535 0.129 28 . 25661 GTP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 17.304 . 32.295 . 17.896 . 6.978 -1.454 0.950 29 . 25661 GTP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 18.677 . 32.450 . 18.475 . 7.986 -1.165 1.835 30 . 25661 GTP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 16.384 . 32.736 . 18.739 . 5.916 -0.679 0.917 31 . 25661 GTP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 15.218 . 32.517 . 18.135 . 4.911 -0.918 0.066 32 . 25661 GTP HOG2 HOG2 HOG2 HOG2 . H . . N 0 . . . 0 no no . . . . 3.595 . 33.105 . 21.075 . -6.838 -3.775 2.106 33 . 25661 GTP HOG3 HOG3 HOG3 HOG3 . H . . N 0 . . . 0 no no . . . . 3.982 . 29.715 . 22.501 . -4.439 -3.753 0.055 34 . 25661 GTP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 no no . . . . 5.858 . 31.396 . 18.041 . -6.132 1.611 0.846 35 . 25661 GTP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 no no . . . . 7.743 . 34.996 . 19.486 . -3.133 3.717 0.643 36 . 25661 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 . 25661 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 . 25661 GTP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 12.283 . 33.581 . 22.548 . 1.133 2.480 1.621 39 . 25661 GTP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 11.335 . 35.482 . 21.016 . 2.270 3.803 -0.720 40 . 25661 GTP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 13.253 . 36.555 . 21.653 . 3.741 4.571 0.998 41 . 25661 GTP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 12.075 . 34.730 . 18.840 . 3.652 2.007 -1.347 42 . 25661 GTP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 13.966 . 35.918 . 18.453 . 5.218 3.438 -0.180 43 . 25661 GTP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 14.805 . 33.958 . 20.347 . 3.503 0.916 1.519 44 . 25661 GTP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 11.873 . 32.624 . 17.951 . 2.128 -0.786 -1.599 45 . 25661 GTP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 18.102 . 31.290 . 16.354 . 7.903 -3.086 0.179 46 . 25661 GTP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . 18.794 . 32.845 . 19.386 . 8.776 -1.728 1.870 47 . 25661 GTP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 19.477 . 32.159 . 17.950 . 7.909 -0.399 2.425 48 . 25661 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 . 25661 GTP 2 . SING PG O2G no N 2 . 25661 GTP 3 . SING PG O3G no N 3 . 25661 GTP 4 . SING PG O3B no N 4 . 25661 GTP 5 . SING O2G HOG2 no N 5 . 25661 GTP 6 . SING O3G HOG3 no N 6 . 25661 GTP 7 . SING O3B PB no N 7 . 25661 GTP 8 . DOUB PB O1B no N 8 . 25661 GTP 9 . SING PB O2B no N 9 . 25661 GTP 10 . SING PB O3A no N 10 . 25661 GTP 11 . SING O2B HOB2 no N 11 . 25661 GTP 12 . SING O3A PA no N 12 . 25661 GTP 13 . DOUB PA O1A no N 13 . 25661 GTP 14 . SING PA O2A no N 14 . 25661 GTP 15 . SING PA O5' no N 15 . 25661 GTP 16 . SING O2A HOA2 no N 16 . 25661 GTP 17 . SING O5' C5' no N 17 . 25661 GTP 18 . SING C5' C4' no N 18 . 25661 GTP 19 . SING C5' H5' no N 19 . 25661 GTP 20 . SING C5' H5'' no N 20 . 25661 GTP 21 . SING C4' O4' no N 21 . 25661 GTP 22 . SING C4' C3' no N 22 . 25661 GTP 23 . SING C4' H4' no N 23 . 25661 GTP 24 . SING O4' C1' no N 24 . 25661 GTP 25 . SING C3' O3' no N 25 . 25661 GTP 26 . SING C3' C2' no N 26 . 25661 GTP 27 . SING C3' H3' no N 27 . 25661 GTP 28 . SING O3' HO3' no N 28 . 25661 GTP 29 . SING C2' O2' no N 29 . 25661 GTP 30 . SING C2' C1' no N 30 . 25661 GTP 31 . SING C2' H2' no N 31 . 25661 GTP 32 . SING O2' HO2' no N 32 . 25661 GTP 33 . SING C1' N9 no N 33 . 25661 GTP 34 . SING C1' H1' no N 34 . 25661 GTP 35 . SING N9 C8 yes N 35 . 25661 GTP 36 . SING N9 C4 yes N 36 . 25661 GTP 37 . DOUB C8 N7 yes N 37 . 25661 GTP 38 . SING C8 H8 no N 38 . 25661 GTP 39 . SING N7 C5 yes N 39 . 25661 GTP 40 . SING C5 C6 no N 40 . 25661 GTP 41 . DOUB C5 C4 yes N 41 . 25661 GTP 42 . DOUB C6 O6 no N 42 . 25661 GTP 43 . SING C6 N1 no N 43 . 25661 GTP 44 . SING N1 C2 no N 44 . 25661 GTP 45 . SING N1 HN1 no N 45 . 25661 GTP 46 . SING C2 N2 no N 46 . 25661 GTP 47 . DOUB C2 N3 no N 47 . 25661 GTP 48 . SING N2 HN21 no N 48 . 25661 GTP 49 . SING N2 HN22 no N 49 . 25661 GTP 50 . SING N3 C4 no N 50 . 25661 GTP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 25661 _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.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 25661 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 25661 MG [Mg++] SMILES CACTVS 3.341 25661 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 25661 MG [Mg+2] SMILES ACDLabs 10.04 25661 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 25661 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25661 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 25661 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25661 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 . 25661 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_1_RNAunl_H2O _Sample.Sf_category sample _Sample.Sf_framecode 1_RNAunl_H2O _Sample.Entry_ID 25661 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'GTP Cl II unlabeled' _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 class II aptamer' 'natural abundance' . . 1 $GTP_class_II_aptamer . . 0.66 . . mM . . . . 25661 1 2 GTP '[U-13C; U-15N]' . . 3 $entity_GTP . . 1.32 . . mM . . . . 25661 1 3 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 25661 1 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 1 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25661 1 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25661 1 stop_ save_ save_2_RNAunl_D2O _Sample.Sf_category sample _Sample.Sf_framecode 2_RNAunl_D2O _Sample.Entry_ID 25661 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'GTP Cl II unlabeled' _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 class II aptamer' 'natural abundance' . . 1 $GTP_class_II_aptamer . . 0.66 . . mM . . . . 25661 2 2 GTP '[U-13C; U-15N]' . . 3 $entity_GTP . . 1.32 . . mM . . . . 25661 2 3 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 25661 2 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 2 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 2 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25661 2 stop_ save_ save_3_RNAunl_H2O_2 _Sample.Sf_category sample _Sample.Sf_framecode 3_RNAunl_H2O_2 _Sample.Entry_ID 25661 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'GTP Cl II unlabeled' _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 class II aptamer' 'natural abundance' . . 1 $GTP_class_II_aptamer . . 0.9 . . mM . . . . 25661 3 2 GTP '[U-13C; U-15N]' . . 3 $entity_GTP . . 1.8 . . mM . . . . 25661 3 3 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 25661 3 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 3 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 3 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25661 3 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25661 3 stop_ save_ save_4_15NRNA _Sample.Sf_category sample _Sample.Sf_framecode 4_15NRNA _Sample.Entry_ID 25661 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'GTP Cl II 15N uniformly labeled' _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 class II aptamer' [U-15N] . . 1 $GTP_class_II_aptamer . . 0.33 . . mM . . . . 25661 4 2 GTP '[U-13C; U-15N]' . . 3 $entity_GTP . . 0.5 . . mM . . . . 25661 4 3 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 25661 4 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 4 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 4 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25661 4 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25661 4 stop_ save_ save_5_13C15NRNA_H2O _Sample.Sf_category sample _Sample.Sf_framecode 5_13C15NRNA_H2O _Sample.Entry_ID 25661 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'GTP Cl II 13C15N uniformly labeled' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'GTP class II aptamer' '[U-13C; U-15N]' . . 1 $GTP_class_II_aptamer . . 0.36 . . mM . . . . 25661 5 2 GTP 'natural abundance' . . 3 $entity_GTP . . 0.72 . . mM . . . . 25661 5 3 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 25661 5 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 5 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 5 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25661 5 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25661 5 stop_ save_ save_6_13C15NRNA_D2O _Sample.Sf_category sample _Sample.Sf_framecode 6_13C15NRNA_D2O _Sample.Entry_ID 25661 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'GTP Cl II 13C15N uniformly labeled' _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 class II aptamer' '[U-13C; U-15N]' . . 1 $GTP_class_II_aptamer . . 1.2 . . mM . . . . 25661 6 2 GTP 'natural abundance' . . 3 $entity_GTP . . 2.4 . . mM . . . . 25661 6 3 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 25661 6 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 6 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 6 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25661 6 stop_ save_ save_7_Ade_H2O _Sample.Sf_category sample _Sample.Sf_framecode 7_Ade_H2O _Sample.Entry_ID 25661 _Sample.ID 7 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'GTP Cl II 13C15N-Ade labeled' _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 class II aptamer' '[U-13C; U-15N]-Ade' . . 1 $GTP_class_II_aptamer . . 1.1 . . mM . . . . 25661 7 2 GTP '[U-13C; U-15N]' . . 3 $entity_GTP . . 2.2 . . mM . . . . 25661 7 3 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 25661 7 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 7 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 7 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25661 7 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25661 7 stop_ save_ save_8_Ade_D2O _Sample.Sf_category sample _Sample.Sf_framecode 8_Ade_D2O _Sample.Entry_ID 25661 _Sample.ID 8 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'GTP Cl II 13C15N-Ade labeled' _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 class II aptamer' '[U-13C; U-15N]-Ade' . . 1 $GTP_class_II_aptamer . . 1.1 . . mM . . . . 25661 8 2 GTP '[U-13C; U-15N]' . . 3 $entity_GTP . . 2.2 . . mM . . . . 25661 8 3 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 25661 8 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 8 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 8 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25661 8 stop_ save_ save_9_Cyt_H2O _Sample.Sf_category sample _Sample.Sf_framecode 9_Cyt_H2O _Sample.Entry_ID 25661 _Sample.ID 9 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'GTP Cl II 13C15N-Cyt labeled' _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 class II aptamer' '[U-13C; U-15N]-Cyt' . . 1 $GTP_class_II_aptamer . . 0.73 . . mM . . . . 25661 9 2 GTP [U-15N] . . 3 $entity_GTP . . 1.46 . . mM . . . . 25661 9 3 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 25661 9 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 9 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 9 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25661 9 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25661 9 stop_ save_ save_10_Cyt_D2O _Sample.Sf_category sample _Sample.Sf_framecode 10_Cyt_D2O _Sample.Entry_ID 25661 _Sample.ID 10 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'GTP Cl II 13C15N-Cyt labeled' _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 class II aptamer' '[U-13C; U-15N]-Cyt' . . 1 $GTP_class_II_aptamer . . 0.73 . . mM . . . . 25661 10 2 GTP [U-15N] . . 3 $entity_GTP . . 1.46 . . mM . . . . 25661 10 3 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 25661 10 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 10 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 10 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25661 10 stop_ save_ save_11_GU_H2O _Sample.Sf_category sample _Sample.Sf_framecode 11_GU_H2O _Sample.Entry_ID 25661 _Sample.ID 11 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'GTP Cl II 13C15N-GuaUri labeled' _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 class II aptamer' '[U-13C; U-15N]-Gua, [U-13C; U-15N]-Ura' . . 1 $GTP_class_II_aptamer . . 0.82 . . mM . . . . 25661 11 2 GTP 'natural abundance' . . 3 $entity_GTP . . 1.64 . . mM . . . . 25661 11 3 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 25661 11 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 11 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 11 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25661 11 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25661 11 stop_ save_ save_12_GU_D2O _Sample.Sf_category sample _Sample.Sf_framecode 12_GU_D2O _Sample.Entry_ID 25661 _Sample.ID 12 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'GTP Cl II 13C15N-GuaUri labeled' _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 class II aptamer' '[U-13C; U-15N]-Gua, [U-13C; U-15N]-Ura' . . 1 $GTP_class_II_aptamer . . 0.82 . . mM . . . . 25661 12 2 GTP [U-15N] . . 3 $entity_GTP . . 1.64 . . mM . . . . 25661 12 3 'magnesium acetate' 'natural abundance' . . . . . . 2 . . mM . . . . 25661 12 4 'potassium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 12 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 25661 12 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25661 12 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 25661 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'standard NMR-buffer pH 6.3, 293 K' 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 pH 6.3 . pH 25661 1 pressure 1 . atm 25661 1 temperature 293 . K 25661 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 25661 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'standard NMR-buffer pH 6.3, 283 K' 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 pH 6.3 . pH 25661 2 pressure 1 . atm 25661 2 temperature 283 . K 25661 2 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25661 _Software.ID 1 _Software.Name CARA _Software.Version 1.8.4.2. _Software.Details 'RNA repository' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25661 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25661 1 'data analysis' 25661 1 'peak picking' 25661 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25661 _Software.ID 2 _Software.Name TOPSPIN _Software.Version '2.1 to 3.2' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25661 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25661 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25661 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'cryogenic probehead' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25661 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'cryogenic probehead' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25661 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'cryogenic probehead' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 25661 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details 'cryogenic probehead' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_5 _NMR_spectrometer.Entry_ID 25661 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details 'cryogenic probehead' _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 25661 _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 spectrometer_1 Bruker Avance . 950 'cryogenic probehead' . . 25661 1 2 spectrometer_2 Bruker Avance . 900 'cryogenic probehead' . . 25661 1 3 spectrometer_3 Bruker Avance . 800 'cryogenic probehead' . . 25661 1 4 spectrometer_4 Bruker Avance . 700 'cryogenic probehead' . . 25661 1 5 spectrometer_5 Bruker Avance . 600 'cryogenic probehead' . . 25661 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 25661 _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 '1D 1H-HS11ECHO' no . . . . . . . . . . 1 $1_RNAunl_H2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25661 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $1_RNAunl_H2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $1_RNAunl_H2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $2_RNAunl_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 5 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $1_RNAunl_H2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 7 $7_Ade_H2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 7 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . 7 $7_Ade_H2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 8 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 7 $7_Ade_H2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 9 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 8 $8_Ade_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . 11 $11_GU_H2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 11 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . 11 $11_GU_H2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 12 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 11 $11_GU_H2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 13 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 12 $12_GU_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 14 '2D 1H-15N HSQC NH2 only' no . . . . . . . . . . 9 $9_Cyt_H2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 15 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 9 $9_Cyt_H2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 16 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 10 $10_Cyt_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 17 '3D HCCH-TOCSY' no . . . . . . . . . . 8 $8_Ade_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 18 '3D HCCH-TOCSY' no . . . . . . . . . . 12 $12_GU_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 19 '3D HCCH-TOCSY' no . . . . . . . . . . 10 $10_Cyt_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 20 '3D HCCH-COSY' no . . . . . . . . . . 8 $8_Ade_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 21 '3D HCCH-COSY' no . . . . . . . . . . 12 $12_GU_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 22 '3D HCCH-COSY' no . . . . . . . . . . 10 $10_Cyt_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 23 '2D 1H-15N HNN-COSY' no . . . . . . . . . . 4 $4_15NRNA isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 25661 1 24 '2D 1H-13C HNCO' no . . . . . . . . . . 11 $11_GU_H2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 25 '2D 1H-13C H5(6)C5(6)C4NH3' no . . . . . . . . . . 11 $11_GU_H2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 26 '2D 1H-13C H5(6)C5(6)C4N4H4' no . . . . . . . . . . 9 $9_Cyt_H2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 27 '2D 1H-15N HCN aromatic' no . . . . . . . . . . 8 $8_Ade_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 28 '2D 1H-15N HCN aromatic' no . . . . . . . . . . 12 $12_GU_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 29 '2D 1H-15N HCN aromatic' no . . . . . . . . . . 10 $10_Cyt_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 30 '2D 1H-15N HCN aliphatic' no . . . . . . . . . . 8 $8_Ade_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 31 '2D 1H-15N HCN aliphatic' no . . . . . . . . . . 12 $12_GU_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 32 '2D 1H-15N HCN aliphatic' no . . . . . . . . . . 12 $12_GU_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 33 '2D 1H-1H HCCH-TOCSY (adenine)' no . . . . . . . . . . 8 $8_Ade_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 34 '2D 1H-15N 2bond-HSQC' no . . . . . . . . . . 4 $4_15NRNA isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 25661 1 35 '2D 1H-31P H(C)P' no . . . . . . . . . . 8 $8_Ade_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 36 '2D 1H-31P H(C)P' no . . . . . . . . . . 12 $12_GU_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 37 '2D 1H-31P H(C)P' no . . . . . . . . . . 10 $10_Cyt_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 38 '2D 1H-1H-H8(C8CN1)H1' no . . . . . . . . . . 11 $11_GU_H2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 39 '2D HCCH-COSY' no . . . . . . . . . . 2 $2_RNAunl_D2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 1 40 '2D 1H-13C long-rangeH8(C8)C5(N1)H1' no . . . . . . . . . . 11 $11_GU_H2O isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25661 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 25661 _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 . . . . . 25661 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . 25661 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25661 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . 25661 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 25661 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H NOESY' . . . 25661 1 6 '2D 1H-15N HSQC' . . . 25661 1 7 '2D 1H-15N HSQC NH2 only' . . . 25661 1 8 '2D 1H-13C HSQC aromatic' . . . 25661 1 9 '2D 1H-13C HSQC aliphatic' . . . 25661 1 10 '2D 1H-15N HSQC' . . . 25661 1 11 '2D 1H-15N HSQC NH2 only' . . . 25661 1 12 '2D 1H-13C HSQC aromatic' . . . 25661 1 13 '2D 1H-13C HSQC aliphatic' . . . 25661 1 16 '2D 1H-13C HSQC aliphatic' . . . 25661 1 17 '3D HCCH-TOCSY' . . . 25661 1 18 '3D HCCH-TOCSY' . . . 25661 1 19 '3D HCCH-TOCSY' . . . 25661 1 20 '3D HCCH-COSY' . . . 25661 1 21 '3D HCCH-COSY' . . . 25661 1 22 '3D HCCH-COSY' . . . 25661 1 24 '2D 1H-13C HNCO' . . . 25661 1 25 '2D 1H-13C H5(6)C5(6)C4NH3' . . . 25661 1 26 '2D 1H-13C H5(6)C5(6)C4N4H4' . . . 25661 1 27 '2D 1H-15N HCN aromatic' . . . 25661 1 28 '2D 1H-15N HCN aromatic' . . . 25661 1 29 '2D 1H-15N HCN aromatic' . . . 25661 1 30 '2D 1H-15N HCN aliphatic' . . . 25661 1 31 '2D 1H-15N HCN aliphatic' . . . 25661 1 33 '2D 1H-1H HCCH-TOCSY (adenine)' . . . 25661 1 34 '2D 1H-15N 2bond-HSQC' . . . 25661 1 35 '2D 1H-31P H(C)P' . . . 25661 1 36 '2D 1H-31P H(C)P' . . . 25661 1 37 '2D 1H-31P H(C)P' . . . 25661 1 38 '2D 1H-1H-H8(C8CN1)H1' . . . 25661 1 40 '2D 1H-13C long-rangeH8(C8)C5(N1)H1' . . . 25661 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CARA . . 25661 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H1 H 1 12.913 0.04 . 1 . . . . 1 G H1 . 25661 1 2 . 1 1 1 1 G H1' H 1 5.835 0.04 . 1 . . . . 1 G H1' . 25661 1 3 . 1 1 1 1 G H2' H 1 4.832 0.04 . 1 . . . . 1 G H2' . 25661 1 4 . 1 1 1 1 G H3' H 1 4.723 0.04 . 1 . . . . 1 G H3' . 25661 1 5 . 1 1 1 1 G H4' H 1 4.583 0.04 . 1 . . . . 1 G H4' . 25661 1 6 . 1 1 1 1 G H5' H 1 4.516 0.04 . 2 . . . . 1 G H5' . 25661 1 7 . 1 1 1 1 G H5'' H 1 4.301 0.04 . 2 . . . . 1 G H5'' . 25661 1 8 . 1 1 1 1 G H8 H 1 8.190 0.04 . 1 . . . . 1 G H8 . 25661 1 9 . 1 1 1 1 G C1' C 13 92.522 0.26 . 1 . . . . 1 G C1' . 25661 1 10 . 1 1 1 1 G C2' C 13 75.037 0.26 . 1 . . . . 1 G C2' . 25661 1 11 . 1 1 1 1 G C3' C 13 73.555 0.26 . 1 . . . . 1 G C3' . 25661 1 12 . 1 1 1 1 G C4' C 13 82.738 0.26 . 1 . . . . 1 G C4' . 25661 1 13 . 1 1 1 1 G C5' C 13 66.295 0.26 . 1 . . . . 1 G C5' . 25661 1 14 . 1 1 1 1 G C8 C 13 139.312 0.26 . 1 . . . . 1 G C8 . 25661 1 15 . 1 1 1 1 G N1 N 15 148.403 0.2 . 1 . . . . 1 G N1 . 25661 1 16 . 1 1 1 1 G N7 N 15 229.802 0.2 . 1 . . . . 1 G N7 . 25661 1 17 . 1 1 1 1 G N9 N 15 169.357 0.2 . 1 . . . . 1 G N9 . 25661 1 18 . 1 1 2 2 G H1 H 1 11.635 0.04 . 1 . . . . 2 G H1 . 25661 1 19 . 1 1 2 2 G H1' H 1 5.928 0.04 . 1 . . . . 2 G H1' . 25661 1 20 . 1 1 2 2 G H2' H 1 4.687 0.04 . 1 . . . . 2 G H2' . 25661 1 21 . 1 1 2 2 G H3' H 1 4.555 0.04 . 1 . . . . 2 G H3' . 25661 1 22 . 1 1 2 2 G H4' H 1 4.535 0.04 . 1 . . . . 2 G H4' . 25661 1 23 . 1 1 2 2 G H5' H 1 4.587 0.04 . 2 . . . . 2 G H5' . 25661 1 24 . 1 1 2 2 G H5'' H 1 4.205 0.04 . 2 . . . . 2 G H5'' . 25661 1 25 . 1 1 2 2 G H8 H 1 7.523 0.04 . 1 . . . . 2 G H8 . 25661 1 26 . 1 1 2 2 G H21 H 1 6.182 0.04 . 1 . . . . 2 G H21 . 25661 1 27 . 1 1 2 2 G C1' C 13 93.003 0.26 . 1 . . . . 2 G C1' . 25661 1 28 . 1 1 2 2 G C2 C 13 155.735 0.26 . 1 . . . . 2 G C2 . 25661 1 29 . 1 1 2 2 G C2' C 13 75.072 0.26 . 1 . . . . 2 G C2' . 25661 1 30 . 1 1 2 2 G C3' C 13 72.319 0.26 . 1 . . . . 2 G C3' . 25661 1 31 . 1 1 2 2 G C4' C 13 82.057 0.26 . 1 . . . . 2 G C4' . 25661 1 32 . 1 1 2 2 G C5 C 13 118.683 0.26 . 1 . . . . 2 G C5 . 25661 1 33 . 1 1 2 2 G C5' C 13 64.934 0.26 . 1 . . . . 2 G C5' . 25661 1 34 . 1 1 2 2 G C6 C 13 161.290 0.26 . 1 . . . . 2 G C6 . 25661 1 35 . 1 1 2 2 G C8 C 13 136.950 0.26 . 1 . . . . 2 G C8 . 25661 1 36 . 1 1 2 2 G N1 N 15 145.444 0.2 . 1 . . . . 2 G N1 . 25661 1 37 . 1 1 2 2 G N2 N 15 72.660 0.2 . 1 . . . . 2 G N2 . 25661 1 38 . 1 1 2 2 G N7 N 15 232.309 0.2 . 1 . . . . 2 G N7 . 25661 1 39 . 1 1 2 2 G N9 N 15 170.377 0.2 . 1 . . . . 2 G N9 . 25661 1 40 . 1 1 3 3 C H1' H 1 5.489 0.04 . 1 . . . . 3 C H1' . 25661 1 41 . 1 1 3 3 C H2' H 1 4.402 0.04 . 1 . . . . 3 C H2' . 25661 1 42 . 1 1 3 3 C H3' H 1 4.585 0.04 . 1 . . . . 3 C H3' . 25661 1 43 . 1 1 3 3 C H4' H 1 4.425 0.04 . 1 . . . . 3 C H4' . 25661 1 44 . 1 1 3 3 C H5 H 1 5.480 0.04 . 1 . . . . 3 C H5 . 25661 1 45 . 1 1 3 3 C H5' H 1 4.543 0.04 . 2 . . . . 3 C H5' . 25661 1 46 . 1 1 3 3 C H5'' H 1 4.129 0.04 . 2 . . . . 3 C H5'' . 25661 1 47 . 1 1 3 3 C H6 H 1 7.691 0.04 . 1 . . . . 3 C H6 . 25661 1 48 . 1 1 3 3 C H41 H 1 8.278 0.04 . 2 . . . . 3 C H41 . 25661 1 49 . 1 1 3 3 C H42 H 1 6.854 0.04 . 2 . . . . 3 C H42 . 25661 1 50 . 1 1 3 3 C C1' C 13 93.567 0.26 . 1 . . . . 3 C C1' . 25661 1 51 . 1 1 3 3 C C2' C 13 75.337 0.26 . 1 . . . . 3 C C2' . 25661 1 52 . 1 1 3 3 C C3' C 13 71.828 0.26 . 1 . . . . 3 C C3' . 25661 1 53 . 1 1 3 3 C C4' C 13 81.647 0.26 . 1 . . . . 3 C C4' . 25661 1 54 . 1 1 3 3 C C5 C 13 97.786 0.26 . 1 . . . . 3 C C5 . 25661 1 55 . 1 1 3 3 C C5' C 13 63.955 0.26 . 1 . . . . 3 C C5' . 25661 1 56 . 1 1 3 3 C C6 C 13 140.011 0.26 . 1 . . . . 3 C C6 . 25661 1 57 . 1 1 3 3 C N1 N 15 150.880 0.2 . 1 . . . . 3 C N1 . 25661 1 58 . 1 1 3 3 C N3 N 15 196.894 0.2 . 1 . . . . 3 C N3 . 25661 1 59 . 1 1 3 3 C N4 N 15 98.561 0.2 . 1 . . . . 3 C N4 . 25661 1 60 . 1 1 4 4 A H1' H 1 5.908 0.04 . 1 . . . . 4 A H1' . 25661 1 61 . 1 1 4 4 A H2 H 1 7.027 0.04 . 1 . . . . 4 A H2 . 25661 1 62 . 1 1 4 4 A H2' H 1 4.684 0.04 . 1 . . . . 4 A H2' . 25661 1 63 . 1 1 4 4 A H3' H 1 4.690 0.04 . 1 . . . . 4 A H3' . 25661 1 64 . 1 1 4 4 A H4' H 1 4.490 0.04 . 1 . . . . 4 A H4' . 25661 1 65 . 1 1 4 4 A H5' H 1 4.522 0.04 . 2 . . . . 4 A H5' . 25661 1 66 . 1 1 4 4 A H5'' H 1 4.151 0.04 . 2 . . . . 4 A H5'' . 25661 1 67 . 1 1 4 4 A H8 H 1 7.946 0.04 . 1 . . . . 4 A H8 . 25661 1 68 . 1 1 4 4 A C1' C 13 92.697 0.26 . 1 . . . . 4 A C1' . 25661 1 69 . 1 1 4 4 A C2 C 13 152.569 0.26 . 1 . . . . 4 A C2 . 25661 1 70 . 1 1 4 4 A C2' C 13 75.535 0.26 . 1 . . . . 4 A C2' . 25661 1 71 . 1 1 4 4 A C3' C 13 72.778 0.26 . 1 . . . . 4 A C3' . 25661 1 72 . 1 1 4 4 A C4' C 13 81.772 0.26 . 1 . . . . 4 A C4' . 25661 1 73 . 1 1 4 4 A C5' C 13 64.998 0.26 . 1 . . . . 4 A C5' . 25661 1 74 . 1 1 4 4 A C8 C 13 139.131 0.26 . 1 . . . . 4 A C8 . 25661 1 75 . 1 1 4 4 A N1 N 15 219.607 0.2 . 1 . . . . 4 A N1 . 25661 1 76 . 1 1 4 4 A N3 N 15 213.349 0.2 . 1 . . . . 4 A N3 . 25661 1 77 . 1 1 4 4 A N7 N 15 230.674 0.2 . 1 . . . . 4 A N7 . 25661 1 78 . 1 1 4 4 A N9 N 15 170.606 0.2 . 1 . . . . 4 A N9 . 25661 1 79 . 1 1 5 5 G H1 H 1 13.304 0.04 . 1 . . . . 5 G H1 . 25661 1 80 . 1 1 5 5 G H1' H 1 5.514 0.04 . 1 . . . . 5 G H1' . 25661 1 81 . 1 1 5 5 G H2' H 1 4.349 0.04 . 1 . . . . 5 G H2' . 25661 1 82 . 1 1 5 5 G H3' H 1 4.328 0.04 . 1 . . . . 5 G H3' . 25661 1 83 . 1 1 5 5 G H4' H 1 4.421 0.04 . 1 . . . . 5 G H4' . 25661 1 84 . 1 1 5 5 G H5' H 1 4.442 0.04 . 2 . . . . 5 G H5' . 25661 1 85 . 1 1 5 5 G H5'' H 1 4.028 0.04 . 2 . . . . 5 G H5'' . 25661 1 86 . 1 1 5 5 G H8 H 1 7.186 0.04 . 1 . . . . 5 G H8 . 25661 1 87 . 1 1 5 5 G C1' C 13 92.588 0.26 . 1 . . . . 5 G C1' . 25661 1 88 . 1 1 5 5 G C2 C 13 156.786 0.26 . 1 . . . . 5 G C2 . 25661 1 89 . 1 1 5 5 G C2' C 13 74.988 0.26 . 1 . . . . 5 G C2' . 25661 1 90 . 1 1 5 5 G C3' C 13 72.661 0.26 . 1 . . . . 5 G C3' . 25661 1 91 . 1 1 5 5 G C4' C 13 81.832 0.26 . 1 . . . . 5 G C4' . 25661 1 92 . 1 1 5 5 G C5 C 13 118.453 0.26 . 1 . . . . 5 G C5 . 25661 1 93 . 1 1 5 5 G C5' C 13 65.482 0.26 . 1 . . . . 5 G C5' . 25661 1 94 . 1 1 5 5 G C6 C 13 161.263 0.26 . 1 . . . . 5 G C6 . 25661 1 95 . 1 1 5 5 G C8 C 13 135.457 0.26 . 1 . . . . 5 G C8 . 25661 1 96 . 1 1 5 5 G N1 N 15 148.247 0.2 . 1 . . . . 5 G N1 . 25661 1 97 . 1 1 5 5 G N7 N 15 233.618 0.2 . 1 . . . . 5 G N7 . 25661 1 98 . 1 1 5 5 G N9 N 15 168.921 0.2 . 1 . . . . 5 G N9 . 25661 1 99 . 1 1 6 6 C H1' H 1 5.355 0.04 . 1 . . . . 6 C H1' . 25661 1 100 . 1 1 6 6 C H2' H 1 4.054 0.04 . 1 . . . . 6 C H2' . 25661 1 101 . 1 1 6 6 C H3' H 1 4.180 0.04 . 1 . . . . 6 C H3' . 25661 1 102 . 1 1 6 6 C H4' H 1 4.306 0.04 . 1 . . . . 6 C H4' . 25661 1 103 . 1 1 6 6 C H5 H 1 4.953 0.04 . 1 . . . . 6 C H5 . 25661 1 104 . 1 1 6 6 C H5' H 1 4.448 0.04 . 2 . . . . 6 C H5' . 25661 1 105 . 1 1 6 6 C H5'' H 1 3.951 0.04 . 2 . . . . 6 C H5'' . 25661 1 106 . 1 1 6 6 C H6 H 1 7.433 0.04 . 1 . . . . 6 C H6 . 25661 1 107 . 1 1 6 6 C H41 H 1 8.203 0.04 . 2 . . . . 6 C H41 . 25661 1 108 . 1 1 6 6 C H42 H 1 6.576 0.04 . 2 . . . . 6 C H42 . 25661 1 109 . 1 1 6 6 C C1' C 13 93.722 0.26 . 1 . . . . 6 C C1' . 25661 1 110 . 1 1 6 6 C C2' C 13 74.962 0.26 . 1 . . . . 6 C C2' . 25661 1 111 . 1 1 6 6 C C3' C 13 71.878 0.26 . 1 . . . . 6 C C3' . 25661 1 112 . 1 1 6 6 C C4' C 13 81.525 0.26 . 1 . . . . 6 C C4' . 25661 1 113 . 1 1 6 6 C C5 C 13 96.391 0.26 . 1 . . . . 6 C C5 . 25661 1 114 . 1 1 6 6 C C5' C 13 64.034 0.26 . 1 . . . . 6 C C5' . 25661 1 115 . 1 1 6 6 C C6 C 13 140.425 0.26 . 1 . . . . 6 C C6 . 25661 1 116 . 1 1 6 6 C N1 N 15 150.383 0.2 . 1 . . . . 6 C N1 . 25661 1 117 . 1 1 6 6 C N3 N 15 196.420 0.2 . 1 . . . . 6 C N3 . 25661 1 118 . 1 1 6 6 C N4 N 15 98.875 0.2 . 1 . . . . 6 C N4 . 25661 1 119 . 1 1 7 7 C H1' H 1 5.523 0.04 . 1 . . . . 7 C H1' . 25661 1 120 . 1 1 7 7 C H2' H 1 4.194 0.04 . 1 . . . . 7 C H2' . 25661 1 121 . 1 1 7 7 C H3' H 1 4.196 0.04 . 1 . . . . 7 C H3' . 25661 1 122 . 1 1 7 7 C H4' H 1 4.198 0.04 . 1 . . . . 7 C H4' . 25661 1 123 . 1 1 7 7 C H5 H 1 4.602 0.04 . 1 . . . . 7 C H5 . 25661 1 124 . 1 1 7 7 C H5' H 1 4.539 0.04 . 2 . . . . 7 C H5' . 25661 1 125 . 1 1 7 7 C H5'' H 1 4.030 0.04 . 2 . . . . 7 C H5'' . 25661 1 126 . 1 1 7 7 C H6 H 1 7.214 0.04 . 1 . . . . 7 C H6 . 25661 1 127 . 1 1 7 7 C H41 H 1 7.679 0.04 . 2 . . . . 7 C H41 . 25661 1 128 . 1 1 7 7 C H42 H 1 6.322 0.04 . 2 . . . . 7 C H42 . 25661 1 129 . 1 1 7 7 C C1' C 13 93.517 0.26 . 1 . . . . 7 C C1' . 25661 1 130 . 1 1 7 7 C C2' C 13 75.346 0.26 . 1 . . . . 7 C C2' . 25661 1 131 . 1 1 7 7 C C3' C 13 72.186 0.26 . 1 . . . . 7 C C3' . 25661 1 132 . 1 1 7 7 C C4' C 13 81.337 0.26 . 1 . . . . 7 C C4' . 25661 1 133 . 1 1 7 7 C C5 C 13 96.575 0.26 . 1 . . . . 7 C C5 . 25661 1 134 . 1 1 7 7 C C5' C 13 63.925 0.26 . 1 . . . . 7 C C5' . 25661 1 135 . 1 1 7 7 C C6 C 13 139.428 0.26 . 1 . . . . 7 C C6 . 25661 1 136 . 1 1 7 7 C N1 N 15 150.534 0.2 . 1 . . . . 7 C N1 . 25661 1 137 . 1 1 7 7 C N3 N 15 195.611 0.2 . 1 . . . . 7 C N3 . 25661 1 138 . 1 1 7 7 C N4 N 15 96.667 0.2 . 1 . . . . 7 C N4 . 25661 1 139 . 1 1 7 7 C P P 31 -1.981 0.08 . 1 . . . . 7 C P . 25661 1 140 . 1 1 8 8 A H1' H 1 4.827 0.04 . 1 . . . . 8 A H1' . 25661 1 141 . 1 1 8 8 A H2 H 1 7.743 0.04 . 1 . . . . 8 A H2 . 25661 1 142 . 1 1 8 8 A H2' H 1 3.844 0.04 . 1 . . . . 8 A H2' . 25661 1 143 . 1 1 8 8 A H3' H 1 4.587 0.04 . 1 . . . . 8 A H3' . 25661 1 144 . 1 1 8 8 A H4' H 1 4.644 0.04 . 1 . . . . 8 A H4' . 25661 1 145 . 1 1 8 8 A H5' H 1 4.385 0.04 . 2 . . . . 8 A H5' . 25661 1 146 . 1 1 8 8 A H5'' H 1 4.112 0.04 . 2 . . . . 8 A H5'' . 25661 1 147 . 1 1 8 8 A H8 H 1 8.471 0.04 . 1 . . . . 8 A H8 . 25661 1 148 . 1 1 8 8 A C1' C 13 87.455 0.26 . 1 . . . . 8 A C1' . 25661 1 149 . 1 1 8 8 A C2 C 13 155.122 0.26 . 1 . . . . 8 A C2 . 25661 1 150 . 1 1 8 8 A C2' C 13 79.171 0.26 . 1 . . . . 8 A C2' . 25661 1 151 . 1 1 8 8 A C3' C 13 80.114 0.26 . 1 . . . . 8 A C3' . 25661 1 152 . 1 1 8 8 A C4' C 13 83.741 0.26 . 1 . . . . 8 A C4' . 25661 1 153 . 1 1 8 8 A C5' C 13 66.737 0.26 . 1 . . . . 8 A C5' . 25661 1 154 . 1 1 8 8 A C8 C 13 140.580 0.26 . 1 . . . . 8 A C8 . 25661 1 155 . 1 1 8 8 A N1 N 15 227.835 0.2 . 1 . . . . 8 A N1 . 25661 1 156 . 1 1 8 8 A N3 N 15 213.306 0.2 . 1 . . . . 8 A N3 . 25661 1 157 . 1 1 8 8 A N7 N 15 232.896 0.2 . 1 . . . . 8 A N7 . 25661 1 158 . 1 1 8 8 A N9 N 15 166.965 0.2 . 1 . . . . 8 A N9 . 25661 1 159 . 1 1 8 8 A P P 31 0.121 0.08 . 1 . . . . 8 A P . 25661 1 160 . 1 1 9 9 G H1 H 1 11.231 0.04 . 1 . . . . 9 G H1 . 25661 1 161 . 1 1 9 9 G H1' H 1 6.237 0.04 . 1 . . . . 9 G H1' . 25661 1 162 . 1 1 9 9 G H2' H 1 6.107 0.04 . 1 . . . . 9 G H2' . 25661 1 163 . 1 1 9 9 G H3' H 1 4.752 0.04 . 1 . . . . 9 G H3' . 25661 1 164 . 1 1 9 9 G H4' H 1 4.919 0.04 . 1 . . . . 9 G H4' . 25661 1 165 . 1 1 9 9 G H5' H 1 4.315 0.04 . 2 . . . . 9 G H5' . 25661 1 166 . 1 1 9 9 G H5'' H 1 4.206 0.04 . 2 . . . . 9 G H5'' . 25661 1 167 . 1 1 9 9 G H8 H 1 8.139 0.04 . 1 . . . . 9 G H8 . 25661 1 168 . 1 1 9 9 G H21 H 1 6.141 0.04 . 1 . . . . 9 G H21 . 25661 1 169 . 1 1 9 9 G C1' C 13 89.457 0.26 . 1 . . . . 9 G C1' . 25661 1 170 . 1 1 9 9 G C2 C 13 156.008 0.26 . 1 . . . . 9 G C2 . 25661 1 171 . 1 1 9 9 G C2' C 13 71.988 0.26 . 1 . . . . 9 G C2' . 25661 1 172 . 1 1 9 9 G C3' C 13 79.411 0.26 . 1 . . . . 9 G C3' . 25661 1 173 . 1 1 9 9 G C4' C 13 83.777 0.26 . 1 . . . . 9 G C4' . 25661 1 174 . 1 1 9 9 G C5 C 13 120.351 0.26 . 1 . . . . 9 G C5 . 25661 1 175 . 1 1 9 9 G C5' C 13 67.685 0.26 . 1 . . . . 9 G C5' . 25661 1 176 . 1 1 9 9 G C6 C 13 160.577 0.26 . 1 . . . . 9 G C6 . 25661 1 177 . 1 1 9 9 G C8 C 13 146.731 0.26 . 1 . . . . 9 G C8 . 25661 1 178 . 1 1 9 9 G N1 N 15 146.993 0.2 . 1 . . . . 9 G N1 . 25661 1 179 . 1 1 9 9 G N2 N 15 71.812 0.2 . 1 . . . . 9 G N2 . 25661 1 180 . 1 1 9 9 G N7 N 15 233.352 0.2 . 1 . . . . 9 G N7 . 25661 1 181 . 1 1 9 9 G N9 N 15 161.933 0.2 . 1 . . . . 9 G N9 . 25661 1 182 . 1 1 9 9 G P P 31 -0.167 0.08 . 1 . . . . 9 G P . 25661 1 183 . 1 1 10 10 A H1' H 1 5.867 0.04 . 1 . . . . 10 A H1' . 25661 1 184 . 1 1 10 10 A H2 H 1 7.392 0.04 . 1 . . . . 10 A H2 . 25661 1 185 . 1 1 10 10 A H2' H 1 4.950 0.04 . 1 . . . . 10 A H2' . 25661 1 186 . 1 1 10 10 A H3' H 1 4.088 0.04 . 1 . . . . 10 A H3' . 25661 1 187 . 1 1 10 10 A H4' H 1 4.731 0.04 . 1 . . . . 10 A H4' . 25661 1 188 . 1 1 10 10 A H5' H 1 4.479 0.04 . 2 . . . . 10 A H5' . 25661 1 189 . 1 1 10 10 A H5'' H 1 4.178 0.04 . 2 . . . . 10 A H5'' . 25661 1 190 . 1 1 10 10 A H8 H 1 8.375 0.04 . 1 . . . . 10 A H8 . 25661 1 191 . 1 1 10 10 A C1' C 13 93.739 0.26 . 1 . . . . 10 A C1' . 25661 1 192 . 1 1 10 10 A C2 C 13 152.720 0.26 . 1 . . . . 10 A C2 . 25661 1 193 . 1 1 10 10 A C2' C 13 74.648 0.26 . 1 . . . . 10 A C2' . 25661 1 194 . 1 1 10 10 A C3' C 13 75.549 0.26 . 1 . . . . 10 A C3' . 25661 1 195 . 1 1 10 10 A C4' C 13 82.303 0.26 . 1 . . . . 10 A C4' . 25661 1 196 . 1 1 10 10 A C5' C 13 70.067 0.26 . 1 . . . . 10 A C5' . 25661 1 197 . 1 1 10 10 A C8 C 13 142.107 0.26 . 1 . . . . 10 A C8 . 25661 1 198 . 1 1 10 10 A N1 N 15 222.874 0.2 . 1 . . . . 10 A N1 . 25661 1 199 . 1 1 10 10 A N3 N 15 218.014 0.2 . 1 . . . . 10 A N3 . 25661 1 200 . 1 1 10 10 A N7 N 15 229.292 0.2 . 1 . . . . 10 A N7 . 25661 1 201 . 1 1 10 10 A N9 N 15 169.923 0.2 . 1 . . . . 10 A N9 . 25661 1 202 . 1 1 10 10 A P P 31 -2.449 0.08 . 1 . . . . 10 A P . 25661 1 203 . 1 1 11 11 AP7 H1 H 1 14.334 0.04 . 1 . . . . 11 X H1 . 25661 1 204 . 1 1 11 11 AP7 H1' H 1 5.088 0.04 . 1 . . . . 11 X H1' . 25661 1 205 . 1 1 11 11 AP7 H2 H 1 8.397 0.04 . 1 . . . . 11 X H2 . 25661 1 206 . 1 1 11 11 AP7 H2' H 1 4.568 0.04 . 1 . . . . 11 X H2' . 25661 1 207 . 1 1 11 11 AP7 H3' H 1 4.312 0.04 . 1 . . . . 11 X H3' . 25661 1 208 . 1 1 11 11 AP7 H4' H 1 4.343 0.04 . 1 . . . . 11 X H4' . 25661 1 209 . 1 1 11 11 AP7 H5' H 1 4.333 0.04 . 2 . . . . 11 X H5' . 25661 1 210 . 1 1 11 11 AP7 H5'' H 1 4.152 0.04 . 2 . . . . 11 X H5'' . 25661 1 211 . 1 1 11 11 AP7 H8 H 1 6.400 0.04 . 1 . . . . 11 X H8 . 25661 1 212 . 1 1 11 11 AP7 H61 H 1 12.837 0.04 . 2 . . . . 11 X H61 . 25661 1 213 . 1 1 11 11 AP7 H62 H 1 10.924 0.04 . 2 . . . . 11 X H62 . 25661 1 214 . 1 1 11 11 AP7 C1' C 13 93.905 0.26 . 1 . . . . 11 X C1' . 25661 1 215 . 1 1 11 11 AP7 C2 C 13 146.541 0.26 . 1 . . . . 11 X C2 . 25661 1 216 . 1 1 11 11 AP7 C2' C 13 75.131 0.26 . 1 . . . . 11 X C2' . 25661 1 217 . 1 1 11 11 AP7 C3' C 13 71.392 0.26 . 1 . . . . 11 X C3' . 25661 1 218 . 1 1 11 11 AP7 C4' C 13 81.915 0.26 . 1 . . . . 11 X C4' . 25661 1 219 . 1 1 11 11 AP7 C5' C 13 63.627 0.26 . 1 . . . . 11 X C5' . 25661 1 220 . 1 1 11 11 AP7 C8 C 13 138.039 0.26 . 1 . . . . 11 X C8 . 25661 1 221 . 1 1 11 11 AP7 N1 N 15 153.289 0.2 . 1 . . . . 11 X N1 . 25661 1 222 . 1 1 11 11 AP7 N3 N 15 219.666 0.2 . 1 . . . . 11 X N3 . 25661 1 223 . 1 1 11 11 AP7 N6 N 15 105.892 0.2 . 1 . . . . 11 X N6 . 25661 1 224 . 1 1 11 11 AP7 N7 N 15 245.925 0.2 . 1 . . . . 11 X N7 . 25661 1 225 . 1 1 11 11 AP7 N9 N 15 173.198 0.2 . 1 . . . . 11 X N9 . 25661 1 226 . 1 1 11 11 AP7 P P 31 0.484 0.08 . 1 . . . . 11 X P . 25661 1 227 . 1 1 12 12 G H1 H 1 12.907 0.04 . 1 . . . . 12 G H1 . 25661 1 228 . 1 1 12 12 G H1' H 1 4.721 0.04 . 1 . . . . 12 G H1' . 25661 1 229 . 1 1 12 12 G H2' H 1 4.713 0.04 . 1 . . . . 12 G H2' . 25661 1 230 . 1 1 12 12 G H3' H 1 5.059 0.04 . 1 . . . . 12 G H3' . 25661 1 231 . 1 1 12 12 G H4' H 1 4.500 0.04 . 1 . . . . 12 G H4' . 25661 1 232 . 1 1 12 12 G H5' H 1 4.459 0.04 . 2 . . . . 12 G H5' . 25661 1 233 . 1 1 12 12 G H5'' H 1 4.347 0.04 . 2 . . . . 12 G H5'' . 25661 1 234 . 1 1 12 12 G H8 H 1 7.658 0.04 . 1 . . . . 12 G H8 . 25661 1 235 . 1 1 12 12 G H21 H 1 9.046 0.04 . 2 . . . . 12 G H21 . 25661 1 236 . 1 1 12 12 G H22 H 1 8.455 0.04 . 2 . . . . 12 G H22 . 25661 1 237 . 1 1 12 12 G C1' C 13 91.027 0.26 . 1 . . . . 12 G C1' . 25661 1 238 . 1 1 12 12 G C2 C 13 158.014 0.26 . 1 . . . . 12 G C2 . 25661 1 239 . 1 1 12 12 G C2' C 13 77.473 0.26 . 1 . . . . 12 G C2' . 25661 1 240 . 1 1 12 12 G C3' C 13 72.922 0.26 . 1 . . . . 12 G C3' . 25661 1 241 . 1 1 12 12 G C4' C 13 82.741 0.26 . 1 . . . . 12 G C4' . 25661 1 242 . 1 1 12 12 G C5 C 13 116.785 0.26 . 1 . . . . 12 G C5 . 25661 1 243 . 1 1 12 12 G C5' C 13 64.846 0.26 . 1 . . . . 12 G C5' . 25661 1 244 . 1 1 12 12 G C6 C 13 161.717 0.26 . 1 . . . . 12 G C6 . 25661 1 245 . 1 1 12 12 G C8 C 13 136.800 0.26 . 1 . . . . 12 G C8 . 25661 1 246 . 1 1 12 12 G N1 N 15 148.702 0.2 . 1 . . . . 12 G N1 . 25661 1 247 . 1 1 12 12 G N2 N 15 82.194 0.2 . 1 . . . . 12 G N2 . 25661 1 248 . 1 1 12 12 G N3 N 15 160.067 0.2 . 1 . . . . 12 G N3 . 25661 1 249 . 1 1 12 12 G N7 N 15 235.800 0.2 . 1 . . . . 12 G N7 . 25661 1 250 . 1 1 12 12 G N9 N 15 170.170 0.2 . 1 . . . . 12 G N9 . 25661 1 251 . 1 1 13 13 A H1' H 1 6.228 0.04 . 1 . . . . 13 A H1' . 25661 1 252 . 1 1 13 13 A H2 H 1 8.304 0.04 . 1 . . . . 13 A H2 . 25661 1 253 . 1 1 13 13 A H2' H 1 4.945 0.04 . 1 . . . . 13 A H2' . 25661 1 254 . 1 1 13 13 A H3' H 1 4.929 0.04 . 1 . . . . 13 A H3' . 25661 1 255 . 1 1 13 13 A H4' H 1 4.683 0.04 . 1 . . . . 13 A H4' . 25661 1 256 . 1 1 13 13 A H5' H 1 4.317 0.04 . 1 . . . . 13 A H5' . 25661 1 257 . 1 1 13 13 A H8 H 1 8.526 0.04 . 1 . . . . 13 A H8 . 25661 1 258 . 1 1 13 13 A C1' C 13 89.194 0.26 . 1 . . . . 13 A C1' . 25661 1 259 . 1 1 13 13 A C2 C 13 155.562 0.26 . 1 . . . . 13 A C2 . 25661 1 260 . 1 1 13 13 A C2' C 13 76.200 0.26 . 1 . . . . 13 A C2' . 25661 1 261 . 1 1 13 13 A C3' C 13 77.697 0.26 . 1 . . . . 13 A C3' . 25661 1 262 . 1 1 13 13 A C4' C 13 85.869 0.26 . 1 . . . . 13 A C4' . 25661 1 263 . 1 1 13 13 A C5' C 13 68.767 0.26 . 1 . . . . 13 A C5' . 25661 1 264 . 1 1 13 13 A C8 C 13 142.621 0.26 . 1 . . . . 13 A C8 . 25661 1 265 . 1 1 13 13 A N1 N 15 225.577 0.2 . 1 . . . . 13 A N1 . 25661 1 266 . 1 1 13 13 A N3 N 15 217.662 0.2 . 1 . . . . 13 A N3 . 25661 1 267 . 1 1 13 13 A N7 N 15 232.648 0.2 . 1 . . . . 13 A N7 . 25661 1 268 . 1 1 13 13 A N9 N 15 167.773 0.2 . 1 . . . . 13 A N9 . 25661 1 269 . 1 1 14 14 G H1 H 1 12.361 0.04 . 1 . . . . 14 G H1 . 25661 1 270 . 1 1 14 14 G H1' H 1 5.919 0.04 . 1 . . . . 14 G H1' . 25661 1 271 . 1 1 14 14 G H2' H 1 4.917 0.04 . 1 . . . . 14 G H2' . 25661 1 272 . 1 1 14 14 G H3' H 1 4.685 0.04 . 1 . . . . 14 G H3' . 25661 1 273 . 1 1 14 14 G H4' H 1 4.540 0.04 . 1 . . . . 14 G H4' . 25661 1 274 . 1 1 14 14 G H5' H 1 4.597 0.04 . 2 . . . . 14 G H5' . 25661 1 275 . 1 1 14 14 G H5'' H 1 4.251 0.04 . 2 . . . . 14 G H5'' . 25661 1 276 . 1 1 14 14 G H8 H 1 8.219 0.04 . 1 . . . . 14 G H8 . 25661 1 277 . 1 1 14 14 G C1' C 13 94.317 0.26 . 1 . . . . 14 G C1' . 25661 1 278 . 1 1 14 14 G C2 C 13 156.344 0.26 . 1 . . . . 14 G C2 . 25661 1 279 . 1 1 14 14 G C2' C 13 74.804 0.26 . 1 . . . . 14 G C2' . 25661 1 280 . 1 1 14 14 G C3' C 13 73.376 0.26 . 1 . . . . 14 G C3' . 25661 1 281 . 1 1 14 14 G C4' C 13 83.709 0.26 . 1 . . . . 14 G C4' . 25661 1 282 . 1 1 14 14 G C5 C 13 119.380 0.26 . 1 . . . . 14 G C5 . 25661 1 283 . 1 1 14 14 G C5' C 13 65.643 0.26 . 1 . . . . 14 G C5' . 25661 1 284 . 1 1 14 14 G C6 C 13 161.358 0.26 . 1 . . . . 14 G C6 . 25661 1 285 . 1 1 14 14 G C8 C 13 139.210 0.26 . 1 . . . . 14 G C8 . 25661 1 286 . 1 1 14 14 G N1 N 15 147.945 0.2 . 1 . . . . 14 G N1 . 25661 1 287 . 1 1 14 14 G N7 N 15 231.771 0.2 . 1 . . . . 14 G N7 . 25661 1 288 . 1 1 14 14 G N9 N 15 168.628 0.2 . 1 . . . . 14 G N9 . 25661 1 289 . 1 1 14 14 G P P 31 -0.420 0.08 . 1 . . . . 14 G P . 25661 1 290 . 1 1 15 15 C H1' H 1 5.584 0.04 . 1 . . . . 15 C H1' . 25661 1 291 . 1 1 15 15 C H2' H 1 4.839 0.04 . 1 . . . . 15 C H2' . 25661 1 292 . 1 1 15 15 C H3' H 1 4.635 0.04 . 1 . . . . 15 C H3' . 25661 1 293 . 1 1 15 15 C H4' H 1 4.486 0.04 . 1 . . . . 15 C H4' . 25661 1 294 . 1 1 15 15 C H5 H 1 5.404 0.04 . 1 . . . . 15 C H5 . 25661 1 295 . 1 1 15 15 C H5' H 1 4.588 0.04 . 2 . . . . 15 C H5' . 25661 1 296 . 1 1 15 15 C H5'' H 1 4.172 0.04 . 2 . . . . 15 C H5'' . 25661 1 297 . 1 1 15 15 C H6 H 1 7.920 0.04 . 1 . . . . 15 C H6 . 25661 1 298 . 1 1 15 15 C H41 H 1 8.206 0.04 . 2 . . . . 15 C H41 . 25661 1 299 . 1 1 15 15 C H42 H 1 6.716 0.04 . 2 . . . . 15 C H42 . 25661 1 300 . 1 1 15 15 C C1' C 13 93.680 0.26 . 1 . . . . 15 C C1' . 25661 1 301 . 1 1 15 15 C C2' C 13 75.150 0.26 . 1 . . . . 15 C C2' . 25661 1 302 . 1 1 15 15 C C3' C 13 71.818 0.26 . 1 . . . . 15 C C3' . 25661 1 303 . 1 1 15 15 C C4' C 13 81.861 0.26 . 1 . . . . 15 C C4' . 25661 1 304 . 1 1 15 15 C C5 C 13 96.990 0.26 . 1 . . . . 15 C C5 . 25661 1 305 . 1 1 15 15 C C5' C 13 64.405 0.26 . 1 . . . . 15 C C5' . 25661 1 306 . 1 1 15 15 C C6 C 13 141.126 0.26 . 1 . . . . 15 C C6 . 25661 1 307 . 1 1 15 15 C N1 N 15 150.985 0.2 . 1 . . . . 15 C N1 . 25661 1 308 . 1 1 15 15 C N3 N 15 195.105 0.2 . 1 . . . . 15 C N3 . 25661 1 309 . 1 1 15 15 C N4 N 15 97.110 0.2 . 1 . . . . 15 C N4 . 25661 1 310 . 1 1 16 16 A H1' H 1 5.940 0.04 . 1 . . . . 16 A H1' . 25661 1 311 . 1 1 16 16 A H2 H 1 7.005 0.04 . 1 . . . . 16 A H2 . 25661 1 312 . 1 1 16 16 A H2' H 1 4.577 0.04 . 1 . . . . 16 A H2' . 25661 1 313 . 1 1 16 16 A H3' H 1 4.444 0.04 . 1 . . . . 16 A H3' . 25661 1 314 . 1 1 16 16 A H4' H 1 4.510 0.04 . 1 . . . . 16 A H4' . 25661 1 315 . 1 1 16 16 A H5' H 1 4.522 0.04 . 2 . . . . 16 A H5' . 25661 1 316 . 1 1 16 16 A H5'' H 1 4.164 0.04 . 2 . . . . 16 A H5'' . 25661 1 317 . 1 1 16 16 A H8 H 1 7.752 0.04 . 1 . . . . 16 A H8 . 25661 1 318 . 1 1 16 16 A C1' C 13 93.643 0.26 . 1 . . . . 16 A C1' . 25661 1 319 . 1 1 16 16 A C2 C 13 153.270 0.26 . 1 . . . . 16 A C2 . 25661 1 320 . 1 1 16 16 A C2' C 13 75.201 0.26 . 1 . . . . 16 A C2' . 25661 1 321 . 1 1 16 16 A C3' C 13 72.674 0.26 . 1 . . . . 16 A C3' . 25661 1 322 . 1 1 16 16 A C4' C 13 82.002 0.26 . 1 . . . . 16 A C4' . 25661 1 323 . 1 1 16 16 A C5' C 13 65.596 0.26 . 1 . . . . 16 A C5' . 25661 1 324 . 1 1 16 16 A C8 C 13 138.432 0.26 . 1 . . . . 16 A C8 . 25661 1 325 . 1 1 16 16 A N1 N 15 228.687 0.2 . 1 . . . . 16 A N1 . 25661 1 326 . 1 1 16 16 A N3 N 15 212.434 0.2 . 1 . . . . 16 A N3 . 25661 1 327 . 1 1 16 16 A N7 N 15 231.432 0.2 . 1 . . . . 16 A N7 . 25661 1 328 . 1 1 16 16 A N9 N 15 169.897 0.2 . 1 . . . . 16 A N9 . 25661 1 329 . 1 1 17 17 C H1' H 1 5.181 0.04 . 1 . . . . 17 C H1' . 25661 1 330 . 1 1 17 17 C H2' H 1 4.086 0.04 . 1 . . . . 17 C H2' . 25661 1 331 . 1 1 17 17 C H3' H 1 4.318 0.04 . 1 . . . . 17 C H3' . 25661 1 332 . 1 1 17 17 C H4' H 1 4.303 0.04 . 1 . . . . 17 C H4' . 25661 1 333 . 1 1 17 17 C H5 H 1 5.219 0.04 . 1 . . . . 17 C H5 . 25661 1 334 . 1 1 17 17 C H5' H 1 4.548 0.04 . 2 . . . . 17 C H5' . 25661 1 335 . 1 1 17 17 C H5'' H 1 4.032 0.04 . 2 . . . . 17 C H5'' . 25661 1 336 . 1 1 17 17 C H6 H 1 7.383 0.04 . 1 . . . . 17 C H6 . 25661 1 337 . 1 1 17 17 C H41 H 1 8.592 0.04 . 2 . . . . 17 C H41 . 25661 1 338 . 1 1 17 17 C H42 H 1 6.625 0.04 . 2 . . . . 17 C H42 . 25661 1 339 . 1 1 17 17 C C1' C 13 94.091 0.26 . 1 . . . . 17 C C1' . 25661 1 340 . 1 1 17 17 C C2' C 13 75.297 0.26 . 1 . . . . 17 C C2' . 25661 1 341 . 1 1 17 17 C C3' C 13 71.488 0.26 . 1 . . . . 17 C C3' . 25661 1 342 . 1 1 17 17 C C4' C 13 82.032 0.26 . 1 . . . . 17 C C4' . 25661 1 343 . 1 1 17 17 C C5 C 13 97.455 0.26 . 1 . . . . 17 C C5 . 25661 1 344 . 1 1 17 17 C C5' C 13 63.814 0.26 . 1 . . . . 17 C C5' . 25661 1 345 . 1 1 17 17 C C6 C 13 139.338 0.26 . 1 . . . . 17 C C6 . 25661 1 346 . 1 1 17 17 C N1 N 15 150.484 0.2 . 1 . . . . 17 C N1 . 25661 1 347 . 1 1 17 17 C N3 N 15 196.614 0.2 . 1 . . . . 17 C N3 . 25661 1 348 . 1 1 17 17 C N4 N 15 99.293 0.2 . 1 . . . . 17 C N4 . 25661 1 349 . 1 1 18 18 G H1' H 1 5.465 0.04 . 1 . . . . 18 G H1' . 25661 1 350 . 1 1 18 18 G H2' H 1 4.498 0.04 . 1 . . . . 18 G H2' . 25661 1 351 . 1 1 18 18 G H3' H 1 4.516 0.04 . 1 . . . . 18 G H3' . 25661 1 352 . 1 1 18 18 G H4' H 1 4.432 0.04 . 1 . . . . 18 G H4' . 25661 1 353 . 1 1 18 18 G H5' H 1 4.253 0.04 . 2 . . . . 18 G H5' . 25661 1 354 . 1 1 18 18 G H5'' H 1 3.992 0.04 . 2 . . . . 18 G H5'' . 25661 1 355 . 1 1 18 18 G H8 H 1 7.852 0.04 . 1 . . . . 18 G H8 . 25661 1 356 . 1 1 18 18 G C1' C 13 86.194 0.26 . 1 . . . . 18 G C1' . 25661 1 357 . 1 1 18 18 G C2' C 13 74.237 0.26 . 1 . . . . 18 G C2' . 25661 1 358 . 1 1 18 18 G C3' C 13 76.986 0.26 . 1 . . . . 18 G C3' . 25661 1 359 . 1 1 18 18 G C4' C 13 85.375 0.26 . 1 . . . . 18 G C4' . 25661 1 360 . 1 1 18 18 G C5 C 13 117.402 0.26 . 1 . . . . 18 G C5 . 25661 1 361 . 1 1 18 18 G C5' C 13 66.663 0.26 . 1 . . . . 18 G C5' . 25661 1 362 . 1 1 18 18 G C8 C 13 139.047 0.26 . 1 . . . . 18 G C8 . 25661 1 363 . 1 1 18 18 G N7 N 15 240.985 0.2 . 1 . . . . 18 G N7 . 25661 1 364 . 1 1 18 18 G N9 N 15 162.202 0.2 . 1 . . . . 18 G N9 . 25661 1 365 . 1 1 19 19 U H1' H 1 5.133 0.04 . 1 . . . . 19 U H1' . 25661 1 366 . 1 1 19 19 U H2' H 1 3.771 0.04 . 1 . . . . 19 U H2' . 25661 1 367 . 1 1 19 19 U H3' H 1 4.296 0.04 . 1 . . . . 19 U H3' . 25661 1 368 . 1 1 19 19 U H4' H 1 3.072 0.04 . 1 . . . . 19 U H4' . 25661 1 369 . 1 1 19 19 U H5 H 1 5.317 0.04 . 1 . . . . 19 U H5 . 25661 1 370 . 1 1 19 19 U H5'' H 1 3.519 0.04 . 1 . . . . 19 U H5'' . 25661 1 371 . 1 1 19 19 U H6 H 1 7.180 0.04 . 1 . . . . 19 U H6 . 25661 1 372 . 1 1 19 19 U C1' C 13 87.093 0.26 . 1 . . . . 19 U C1' . 25661 1 373 . 1 1 19 19 U C2' C 13 75.444 0.26 . 1 . . . . 19 U C2' . 25661 1 374 . 1 1 19 19 U C3' C 13 77.705 0.26 . 1 . . . . 19 U C3' . 25661 1 375 . 1 1 19 19 U C4' C 13 83.819 0.26 . 1 . . . . 19 U C4' . 25661 1 376 . 1 1 19 19 U C5 C 13 106.242 0.26 . 1 . . . . 19 U C5 . 25661 1 377 . 1 1 19 19 U C5' C 13 68.070 0.26 . 1 . . . . 19 U C5' . 25661 1 378 . 1 1 19 19 U C6 C 13 142.811 0.26 . 1 . . . . 19 U C6 . 25661 1 379 . 1 1 19 19 U N1 N 15 141.876 0.2 . 1 . . . . 19 U N1 . 25661 1 380 . 1 1 20 20 A H1' H 1 5.366 0.04 . 1 . . . . 20 A H1' . 25661 1 381 . 1 1 20 20 A H2 H 1 7.801 0.04 . 1 . . . . 20 A H2 . 25661 1 382 . 1 1 20 20 A H2' H 1 4.629 0.04 . 1 . . . . 20 A H2' . 25661 1 383 . 1 1 20 20 A H3' H 1 4.688 0.04 . 1 . . . . 20 A H3' . 25661 1 384 . 1 1 20 20 A H4' H 1 4.407 0.04 . 1 . . . . 20 A H4' . 25661 1 385 . 1 1 20 20 A H5' H 1 3.982 0.04 . 2 . . . . 20 A H5' . 25661 1 386 . 1 1 20 20 A H5'' H 1 3.889 0.04 . 2 . . . . 20 A H5'' . 25661 1 387 . 1 1 20 20 A H8 H 1 7.680 0.04 . 1 . . . . 20 A H8 . 25661 1 388 . 1 1 20 20 A C1' C 13 89.773 0.26 . 1 . . . . 20 A C1' . 25661 1 389 . 1 1 20 20 A C2 C 13 155.121 0.26 . 1 . . . . 20 A C2 . 25661 1 390 . 1 1 20 20 A C2' C 13 75.878 0.26 . 1 . . . . 20 A C2' . 25661 1 391 . 1 1 20 20 A C3' C 13 77.433 0.26 . 1 . . . . 20 A C3' . 25661 1 392 . 1 1 20 20 A C4' C 13 85.804 0.26 . 1 . . . . 20 A C4' . 25661 1 393 . 1 1 20 20 A C5' C 13 68.152 0.26 . 1 . . . . 20 A C5' . 25661 1 394 . 1 1 20 20 A C8 C 13 140.424 0.26 . 1 . . . . 20 A C8 . 25661 1 395 . 1 1 20 20 A N1 N 15 225.110 0.2 . 1 . . . . 20 A N1 . 25661 1 396 . 1 1 20 20 A N3 N 15 215.420 0.2 . 1 . . . . 20 A N3 . 25661 1 397 . 1 1 20 20 A N7 N 15 232.047 0.2 . 1 . . . . 20 A N7 . 25661 1 398 . 1 1 20 20 A N9 N 15 167.439 0.2 . 1 . . . . 20 A N9 . 25661 1 399 . 1 1 20 20 A P P 31 -0.847 0.08 . 1 . . . . 20 A P . 25661 1 400 . 1 1 21 21 U H1' H 1 6.125 0.04 . 1 . . . . 21 U H1' . 25661 1 401 . 1 1 21 21 U H2' H 1 4.671 0.04 . 1 . . . . 21 U H2' . 25661 1 402 . 1 1 21 21 U H3' H 1 4.825 0.04 . 1 . . . . 21 U H3' . 25661 1 403 . 1 1 21 21 U H4' H 1 4.742 0.04 . 1 . . . . 21 U H4' . 25661 1 404 . 1 1 21 21 U H5 H 1 5.962 0.04 . 1 . . . . 21 U H5 . 25661 1 405 . 1 1 21 21 U H5' H 1 4.349 0.04 . 1 . . . . 21 U H5' . 25661 1 406 . 1 1 21 21 U H6 H 1 7.958 0.04 . 1 . . . . 21 U H6 . 25661 1 407 . 1 1 21 21 U C1' C 13 91.547 0.26 . 1 . . . . 21 U C1' . 25661 1 408 . 1 1 21 21 U C2' C 13 75.694 0.26 . 1 . . . . 21 U C2' . 25661 1 409 . 1 1 21 21 U C3' C 13 77.935 0.26 . 1 . . . . 21 U C3' . 25661 1 410 . 1 1 21 21 U C4' C 13 85.183 0.26 . 1 . . . . 21 U C4' . 25661 1 411 . 1 1 21 21 U C5 C 13 105.515 0.26 . 1 . . . . 21 U C5 . 25661 1 412 . 1 1 21 21 U C5' C 13 68.515 0.26 . 1 . . . . 21 U C5' . 25661 1 413 . 1 1 21 21 U C6 C 13 144.654 0.26 . 1 . . . . 21 U C6 . 25661 1 414 . 1 1 21 21 U N1 N 15 143.760 0.2 . 1 . . . . 21 U N1 . 25661 1 415 . 1 1 22 22 A H1' H 1 5.970 0.04 . 1 . . . . 22 A H1' . 25661 1 416 . 1 1 22 22 A H2 H 1 7.754 0.04 . 1 . . . . 22 A H2 . 25661 1 417 . 1 1 22 22 A H2' H 1 4.842 0.04 . 1 . . . . 22 A H2' . 25661 1 418 . 1 1 22 22 A H3' H 1 4.406 0.04 . 1 . . . . 22 A H3' . 25661 1 419 . 1 1 22 22 A H4' H 1 4.615 0.04 . 1 . . . . 22 A H4' . 25661 1 420 . 1 1 22 22 A H5' H 1 4.520 0.04 . 2 . . . . 22 A H5' . 25661 1 421 . 1 1 22 22 A H5'' H 1 4.289 0.04 . 2 . . . . 22 A H5'' . 25661 1 422 . 1 1 22 22 A H8 H 1 8.296 0.04 . 1 . . . . 22 A H8 . 25661 1 423 . 1 1 22 22 A C1' C 13 93.667 0.26 . 1 . . . . 22 A C1' . 25661 1 424 . 1 1 22 22 A C2 C 13 153.640 0.26 . 1 . . . . 22 A C2 . 25661 1 425 . 1 1 22 22 A C2' C 13 74.933 0.26 . 1 . . . . 22 A C2' . 25661 1 426 . 1 1 22 22 A C3' C 13 72.885 0.26 . 1 . . . . 22 A C3' . 25661 1 427 . 1 1 22 22 A C4' C 13 82.686 0.26 . 1 . . . . 22 A C4' . 25661 1 428 . 1 1 22 22 A C5' C 13 66.091 0.26 . 1 . . . . 22 A C5' . 25661 1 429 . 1 1 22 22 A C8 C 13 140.189 0.26 . 1 . . . . 22 A C8 . 25661 1 430 . 1 1 22 22 A N1 N 15 228.347 0.2 . 1 . . . . 22 A N1 . 25661 1 431 . 1 1 22 22 A N3 N 15 213.415 0.2 . 1 . . . . 22 A N3 . 25661 1 432 . 1 1 22 22 A N7 N 15 228.181 0.2 . 1 . . . . 22 A N7 . 25661 1 433 . 1 1 22 22 A N9 N 15 169.604 0.2 . 1 . . . . 22 A N9 . 25661 1 434 . 1 1 23 23 C H1' H 1 5.369 0.04 . 1 . . . . 23 C H1' . 25661 1 435 . 1 1 23 23 C H2' H 1 4.499 0.04 . 1 . . . . 23 C H2' . 25661 1 436 . 1 1 23 23 C H3' H 1 4.550 0.04 . 1 . . . . 23 C H3' . 25661 1 437 . 1 1 23 23 C H4' H 1 4.386 0.04 . 1 . . . . 23 C H4' . 25661 1 438 . 1 1 23 23 C H5 H 1 5.095 0.04 . 1 . . . . 23 C H5 . 25661 1 439 . 1 1 23 23 C H5' H 1 4.597 0.04 . 2 . . . . 23 C H5' . 25661 1 440 . 1 1 23 23 C H5'' H 1 4.174 0.04 . 2 . . . . 23 C H5'' . 25661 1 441 . 1 1 23 23 C H6 H 1 7.113 0.04 . 1 . . . . 23 C H6 . 25661 1 442 . 1 1 23 23 C H41 H 1 8.390 0.04 . 2 . . . . 23 C H41 . 25661 1 443 . 1 1 23 23 C H42 H 1 6.154 0.04 . 2 . . . . 23 C H42 . 25661 1 444 . 1 1 23 23 C C1' C 13 92.856 0.26 . 1 . . . . 23 C C1' . 25661 1 445 . 1 1 23 23 C C2' C 13 76.276 0.26 . 1 . . . . 23 C C2' . 25661 1 446 . 1 1 23 23 C C3' C 13 73.611 0.26 . 1 . . . . 23 C C3' . 25661 1 447 . 1 1 23 23 C C4' C 13 81.733 0.26 . 1 . . . . 23 C C4' . 25661 1 448 . 1 1 23 23 C C5 C 13 97.133 0.26 . 1 . . . . 23 C C5 . 25661 1 449 . 1 1 23 23 C C5' C 13 64.007 0.26 . 1 . . . . 23 C C5' . 25661 1 450 . 1 1 23 23 C C6 C 13 138.763 0.26 . 1 . . . . 23 C C6 . 25661 1 451 . 1 1 23 23 C N1 N 15 150.514 0.2 . 1 . . . . 23 C N1 . 25661 1 452 . 1 1 23 23 C N3 N 15 200.007 0.2 . 1 . . . . 23 C N3 . 25661 1 453 . 1 1 23 23 C N4 N 15 97.082 0.2 . 1 . . . . 23 C N4 . 25661 1 454 . 1 1 24 24 G H1 H 1 12.712 0.04 . 1 . . . . 24 G H1 . 25661 1 455 . 1 1 24 24 G H1' H 1 6.156 0.04 . 1 . . . . 24 G H1' . 25661 1 456 . 1 1 24 24 G H2' H 1 4.903 0.04 . 1 . . . . 24 G H2' . 25661 1 457 . 1 1 24 24 G H3' H 1 4.271 0.04 . 1 . . . . 24 G H3' . 25661 1 458 . 1 1 24 24 G H4' H 1 4.816 0.04 . 1 . . . . 24 G H4' . 25661 1 459 . 1 1 24 24 G H5' H 1 4.468 0.04 . 1 . . . . 24 G H5' . 25661 1 460 . 1 1 24 24 G H8 H 1 8.618 0.04 . 1 . . . . 24 G H8 . 25661 1 461 . 1 1 24 24 G H21 H 1 8.440 0.04 . 2 . . . . 24 G H21 . 25661 1 462 . 1 1 24 24 G H22 H 1 6.506 0.04 . 2 . . . . 24 G H22 . 25661 1 463 . 1 1 24 24 G C1' C 13 94.340 0.26 . 1 . . . . 24 G C1' . 25661 1 464 . 1 1 24 24 G C2 C 13 156.169 0.26 . 1 . . . . 24 G C2 . 25661 1 465 . 1 1 24 24 G C2' C 13 74.742 0.26 . 1 . . . . 24 G C2' . 25661 1 466 . 1 1 24 24 G C3' C 13 75.499 0.26 . 1 . . . . 24 G C3' . 25661 1 467 . 1 1 24 24 G C4' C 13 84.580 0.26 . 1 . . . . 24 G C4' . 25661 1 468 . 1 1 24 24 G C5 C 13 119.801 0.26 . 1 . . . . 24 G C5 . 25661 1 469 . 1 1 24 24 G C5' C 13 69.660 0.26 . 1 . . . . 24 G C5' . 25661 1 470 . 1 1 24 24 G C6 C 13 162.738 0.26 . 1 . . . . 24 G C6 . 25661 1 471 . 1 1 24 24 G C8 C 13 139.234 0.26 . 1 . . . . 24 G C8 . 25661 1 472 . 1 1 24 24 G N1 N 15 146.660 0.2 . 1 . . . . 24 G N1 . 25661 1 473 . 1 1 24 24 G N2 N 15 76.370 0.2 . 1 . . . . 24 G N2 . 25661 1 474 . 1 1 24 24 G N7 N 15 234.057 0.2 . 1 . . . . 24 G N7 . 25661 1 475 . 1 1 24 24 G N9 N 15 168.679 0.2 . 1 . . . . 24 G N9 . 25661 1 476 . 1 1 25 25 C H1' H 1 5.605 0.04 . 1 . . . . 25 C H1' . 25661 1 477 . 1 1 25 25 C H2' H 1 4.797 0.04 . 1 . . . . 25 C H2' . 25661 1 478 . 1 1 25 25 C H3' H 1 4.578 0.04 . 1 . . . . 25 C H3' . 25661 1 479 . 1 1 25 25 C H4' H 1 4.480 0.04 . 1 . . . . 25 C H4' . 25661 1 480 . 1 1 25 25 C H5 H 1 5.096 0.04 . 1 . . . . 25 C H5 . 25661 1 481 . 1 1 25 25 C H5' H 1 4.593 0.04 . 2 . . . . 25 C H5' . 25661 1 482 . 1 1 25 25 C H5'' H 1 4.177 0.04 . 2 . . . . 25 C H5'' . 25661 1 483 . 1 1 25 25 C H6 H 1 7.813 0.04 . 1 . . . . 25 C H6 . 25661 1 484 . 1 1 25 25 C H41 H 1 8.193 0.04 . 2 . . . . 25 C H41 . 25661 1 485 . 1 1 25 25 C H42 H 1 6.963 0.04 . 2 . . . . 25 C H42 . 25661 1 486 . 1 1 25 25 C C1' C 13 93.535 0.26 . 1 . . . . 25 C C1' . 25661 1 487 . 1 1 25 25 C C2' C 13 75.230 0.26 . 1 . . . . 25 C C2' . 25661 1 488 . 1 1 25 25 C C3' C 13 71.694 0.26 . 1 . . . . 25 C C3' . 25661 1 489 . 1 1 25 25 C C4' C 13 81.838 0.26 . 1 . . . . 25 C C4' . 25661 1 490 . 1 1 25 25 C C5 C 13 96.770 0.26 . 1 . . . . 25 C C5 . 25661 1 491 . 1 1 25 25 C C5' C 13 64.396 0.26 . 1 . . . . 25 C C5' . 25661 1 492 . 1 1 25 25 C C6 C 13 140.809 0.26 . 1 . . . . 25 C C6 . 25661 1 493 . 1 1 25 25 C N1 N 15 151.306 0.2 . 1 . . . . 25 C N1 . 25661 1 494 . 1 1 25 25 C N3 N 15 195.827 0.2 . 1 . . . . 25 C N3 . 25661 1 495 . 1 1 25 25 C N4 N 15 98.302 0.2 . 1 . . . . 25 C N4 . 25661 1 496 . 1 1 26 26 A H1' H 1 5.898 0.04 . 1 . . . . 26 A H1' . 25661 1 497 . 1 1 26 26 A H2 H 1 7.073 0.04 . 1 . . . . 26 A H2 . 25661 1 498 . 1 1 26 26 A H2' H 1 4.747 0.04 . 1 . . . . 26 A H2' . 25661 1 499 . 1 1 26 26 A H3' H 1 4.459 0.04 . 1 . . . . 26 A H3' . 25661 1 500 . 1 1 26 26 A H4' H 1 4.529 0.04 . 1 . . . . 26 A H4' . 25661 1 501 . 1 1 26 26 A H5' H 1 4.493 0.04 . 2 . . . . 26 A H5' . 25661 1 502 . 1 1 26 26 A H5'' H 1 4.187 0.04 . 2 . . . . 26 A H5'' . 25661 1 503 . 1 1 26 26 A H8 H 1 7.728 0.04 . 1 . . . . 26 A H8 . 25661 1 504 . 1 1 26 26 A C1' C 13 93.263 0.26 . 1 . . . . 26 A C1' . 25661 1 505 . 1 1 26 26 A C2 C 13 153.222 0.26 . 1 . . . . 26 A C2 . 25661 1 506 . 1 1 26 26 A C2' C 13 75.418 0.26 . 1 . . . . 26 A C2' . 25661 1 507 . 1 1 26 26 A C3' C 13 73.054 0.26 . 1 . . . . 26 A C3' . 25661 1 508 . 1 1 26 26 A C4' C 13 81.979 0.26 . 1 . . . . 26 A C4' . 25661 1 509 . 1 1 26 26 A C5' C 13 66.217 0.26 . 1 . . . . 26 A C5' . 25661 1 510 . 1 1 26 26 A C8 C 13 138.540 0.26 . 1 . . . . 26 A C8 . 25661 1 511 . 1 1 26 26 A N1 N 15 224.969 0.2 . 1 . . . . 26 A N1 . 25661 1 512 . 1 1 26 26 A N3 N 15 214.404 0.2 . 1 . . . . 26 A N3 . 25661 1 513 . 1 1 26 26 A N7 N 15 231.967 0.2 . 1 . . . . 26 A N7 . 25661 1 514 . 1 1 26 26 A N9 N 15 170.086 0.2 . 1 . . . . 26 A N9 . 25661 1 515 . 1 1 27 27 A H1' H 1 5.168 0.04 . 1 . . . . 27 A H1' . 25661 1 516 . 1 1 27 27 A H2 H 1 7.602 0.04 . 1 . . . . 27 A H2 . 25661 1 517 . 1 1 27 27 A H2' H 1 4.467 0.04 . 1 . . . . 27 A H2' . 25661 1 518 . 1 1 27 27 A H3' H 1 4.560 0.04 . 1 . . . . 27 A H3' . 25661 1 519 . 1 1 27 27 A H4' H 1 4.408 0.04 . 1 . . . . 27 A H4' . 25661 1 520 . 1 1 27 27 A H5' H 1 4.455 0.04 . 2 . . . . 27 A H5' . 25661 1 521 . 1 1 27 27 A H5'' H 1 4.108 0.04 . 2 . . . . 27 A H5'' . 25661 1 522 . 1 1 27 27 A H8 H 1 7.530 0.04 . 1 . . . . 27 A H8 . 25661 1 523 . 1 1 27 27 A C1' C 13 92.248 0.26 . 1 . . . . 27 A C1' . 25661 1 524 . 1 1 27 27 A C2 C 13 154.082 0.26 . 1 . . . . 27 A C2 . 25661 1 525 . 1 1 27 27 A C2' C 13 75.084 0.26 . 1 . . . . 27 A C2' . 25661 1 526 . 1 1 27 27 A C3' C 13 71.925 0.26 . 1 . . . . 27 A C3' . 25661 1 527 . 1 1 27 27 A C4' C 13 81.582 0.26 . 1 . . . . 27 A C4' . 25661 1 528 . 1 1 27 27 A C5' C 13 64.149 0.26 . 1 . . . . 27 A C5' . 25661 1 529 . 1 1 27 27 A C8 C 13 137.659 0.26 . 1 . . . . 27 A C8 . 25661 1 530 . 1 1 27 27 A N1 N 15 227.149 0.2 . 1 . . . . 27 A N1 . 25661 1 531 . 1 1 27 27 A N3 N 15 212.245 0.2 . 1 . . . . 27 A N3 . 25661 1 532 . 1 1 27 27 A N7 N 15 230.166 0.2 . 1 . . . . 27 A N7 . 25661 1 533 . 1 1 27 27 A N9 N 15 169.806 0.2 . 1 . . . . 27 A N9 . 25661 1 534 . 1 1 28 28 G H1 H 1 13.099 0.04 . 1 . . . . 28 G H1 . 25661 1 535 . 1 1 28 28 G H1' H 1 5.572 0.04 . 1 . . . . 28 G H1' . 25661 1 536 . 1 1 28 28 G H2' H 1 4.461 0.04 . 1 . . . . 28 G H2' . 25661 1 537 . 1 1 28 28 G H3' H 1 4.578 0.04 . 1 . . . . 28 G H3' . 25661 1 538 . 1 1 28 28 G H4' H 1 4.415 0.04 . 1 . . . . 28 G H4' . 25661 1 539 . 1 1 28 28 G H5' H 1 4.490 0.04 . 2 . . . . 28 G H5' . 25661 1 540 . 1 1 28 28 G H5'' H 1 4.021 0.04 . 2 . . . . 28 G H5'' . 25661 1 541 . 1 1 28 28 G H8 H 1 7.026 0.04 . 1 . . . . 28 G H8 . 25661 1 542 . 1 1 28 28 G C1' C 13 92.480 0.26 . 1 . . . . 28 G C1' . 25661 1 543 . 1 1 28 28 G C2 C 13 156.541 0.26 . 1 . . . . 28 G C2 . 25661 1 544 . 1 1 28 28 G C2' C 13 75.127 0.26 . 1 . . . . 28 G C2' . 25661 1 545 . 1 1 28 28 G C3' C 13 72.417 0.26 . 1 . . . . 28 G C3' . 25661 1 546 . 1 1 28 28 G C4' C 13 81.490 0.26 . 1 . . . . 28 G C4' . 25661 1 547 . 1 1 28 28 G C5 C 13 118.698 0.26 . 1 . . . . 28 G C5 . 25661 1 548 . 1 1 28 28 G C5' C 13 64.384 0.26 . 1 . . . . 28 G C5' . 25661 1 549 . 1 1 28 28 G C6 C 13 161.130 0.26 . 1 . . . . 28 G C6 . 25661 1 550 . 1 1 28 28 G C8 C 13 135.205 0.26 . 1 . . . . 28 G C8 . 25661 1 551 . 1 1 28 28 G N1 N 15 148.289 0.2 . 1 . . . . 28 G N1 . 25661 1 552 . 1 1 28 28 G N7 N 15 233.029 0.2 . 1 . . . . 28 G N7 . 25661 1 553 . 1 1 28 28 G N9 N 15 169.006 0.2 . 1 . . . . 28 G N9 . 25661 1 554 . 1 1 29 29 G H1 H 1 13.494 0.04 . 1 . . . . 29 G H1 . 25661 1 555 . 1 1 29 29 G H1' H 1 5.776 0.04 . 1 . . . . 29 G H1' . 25661 1 556 . 1 1 29 29 G H2' H 1 4.465 0.04 . 1 . . . . 29 G H2' . 25661 1 557 . 1 1 29 29 G H3' H 1 4.607 0.04 . 1 . . . . 29 G H3' . 25661 1 558 . 1 1 29 29 G H4' H 1 4.443 0.04 . 1 . . . . 29 G H4' . 25661 1 559 . 1 1 29 29 G H5' H 1 4.535 0.04 . 2 . . . . 29 G H5' . 25661 1 560 . 1 1 29 29 G H5'' H 1 4.103 0.04 . 2 . . . . 29 G H5'' . 25661 1 561 . 1 1 29 29 G H8 H 1 7.538 0.04 . 1 . . . . 29 G H8 . 25661 1 562 . 1 1 29 29 G C1' C 13 92.294 0.26 . 1 . . . . 29 G C1' . 25661 1 563 . 1 1 29 29 G C2 C 13 157.082 0.26 . 1 . . . . 29 G C2 . 25661 1 564 . 1 1 29 29 G C2' C 13 75.172 0.26 . 1 . . . . 29 G C2' . 25661 1 565 . 1 1 29 29 G C3' C 13 72.021 0.26 . 1 . . . . 29 G C3' . 25661 1 566 . 1 1 29 29 G C4' C 13 81.669 0.26 . 1 . . . . 29 G C4' . 25661 1 567 . 1 1 29 29 G C5 C 13 118.290 0.26 . 1 . . . . 29 G C5 . 25661 1 568 . 1 1 29 29 G C5' C 13 64.328 0.26 . 1 . . . . 29 G C5' . 25661 1 569 . 1 1 29 29 G C6 C 13 161.227 0.26 . 1 . . . . 29 G C6 . 25661 1 570 . 1 1 29 29 G C8 C 13 135.655 0.26 . 1 . . . . 29 G C8 . 25661 1 571 . 1 1 29 29 G N1 N 15 148.334 0.2 . 1 . . . . 29 G N1 . 25661 1 572 . 1 1 29 29 G N7 N 15 233.595 0.2 . 1 . . . . 29 G N7 . 25661 1 573 . 1 1 29 29 G N9 N 15 169.717 0.2 . 1 . . . . 29 G N9 . 25661 1 574 . 1 1 30 30 C H1' H 1 5.435 0.04 . 1 . . . . 30 C H1' . 25661 1 575 . 1 1 30 30 C H2' H 1 4.300 0.04 . 1 . . . . 30 C H2' . 25661 1 576 . 1 1 30 30 C H3' H 1 4.388 0.04 . 1 . . . . 30 C H3' . 25661 1 577 . 1 1 30 30 C H4' H 1 4.394 0.04 . 1 . . . . 30 C H4' . 25661 1 578 . 1 1 30 30 C H5 H 1 5.216 0.04 . 1 . . . . 30 C H5 . 25661 1 579 . 1 1 30 30 C H5' H 1 4.522 0.04 . 2 . . . . 30 C H5' . 25661 1 580 . 1 1 30 30 C H5'' H 1 4.046 0.04 . 2 . . . . 30 C H5'' . 25661 1 581 . 1 1 30 30 C H6 H 1 7.562 0.04 . 1 . . . . 30 C H6 . 25661 1 582 . 1 1 30 30 C H41 H 1 8.289 0.04 . 2 . . . . 30 C H41 . 25661 1 583 . 1 1 30 30 C H42 H 1 6.766 0.04 . 2 . . . . 30 C H42 . 25661 1 584 . 1 1 30 30 C C1' C 13 93.697 0.26 . 1 . . . . 30 C C1' . 25661 1 585 . 1 1 30 30 C C2' C 13 75.415 0.26 . 1 . . . . 30 C C2' . 25661 1 586 . 1 1 30 30 C C3' C 13 72.014 0.26 . 1 . . . . 30 C C3' . 25661 1 587 . 1 1 30 30 C C4' C 13 81.567 0.26 . 1 . . . . 30 C C4' . 25661 1 588 . 1 1 30 30 C C5 C 13 97.171 0.26 . 1 . . . . 30 C C5 . 25661 1 589 . 1 1 30 30 C C5' C 13 64.203 0.26 . 1 . . . . 30 C C5' . 25661 1 590 . 1 1 30 30 C C6 C 13 140.380 0.26 . 1 . . . . 30 C C6 . 25661 1 591 . 1 1 30 30 C N1 N 15 150.530 0.2 . 1 . . . . 30 C N1 . 25661 1 592 . 1 1 30 30 C N3 N 15 197.115 0.2 . 1 . . . . 30 C N3 . 25661 1 593 . 1 1 30 30 C N4 N 15 99.068 0.2 . 1 . . . . 30 C N4 . 25661 1 594 . 1 1 31 31 U H1' H 1 5.493 0.04 . 1 . . . . 31 U H1' . 25661 1 595 . 1 1 31 31 U H2' H 1 4.695 0.04 . 1 . . . . 31 U H2' . 25661 1 596 . 1 1 31 31 U H3 H 1 13.265 0.04 . 1 . . . . 31 U H3 . 25661 1 597 . 1 1 31 31 U H3' H 1 4.554 0.04 . 1 . . . . 31 U H3' . 25661 1 598 . 1 1 31 31 U H4' H 1 4.408 0.04 . 1 . . . . 31 U H4' . 25661 1 599 . 1 1 31 31 U H5 H 1 5.363 0.04 . 1 . . . . 31 U H5 . 25661 1 600 . 1 1 31 31 U H5' H 1 4.513 0.04 . 2 . . . . 31 U H5' . 25661 1 601 . 1 1 31 31 U H5'' H 1 4.065 0.04 . 2 . . . . 31 U H5'' . 25661 1 602 . 1 1 31 31 U H6 H 1 7.796 0.04 . 1 . . . . 31 U H6 . 25661 1 603 . 1 1 31 31 U C1' C 13 93.421 0.26 . 1 . . . . 31 U C1' . 25661 1 604 . 1 1 31 31 U C2 C 13 152.515 0.26 . 1 . . . . 31 U C2 . 25661 1 605 . 1 1 31 31 U C2' C 13 75.040 0.26 . 1 . . . . 31 U C2' . 25661 1 606 . 1 1 31 31 U C3' C 13 72.316 0.26 . 1 . . . . 31 U C3' . 25661 1 607 . 1 1 31 31 U C4 C 13 169.302 0.26 . 1 . . . . 31 U C4 . 25661 1 608 . 1 1 31 31 U C4' C 13 81.850 0.26 . 1 . . . . 31 U C4' . 25661 1 609 . 1 1 31 31 U C5 C 13 103.551 0.26 . 1 . . . . 31 U C5 . 25661 1 610 . 1 1 31 31 U C5' C 13 64.520 0.26 . 1 . . . . 31 U C5' . 25661 1 611 . 1 1 31 31 U C6 C 13 141.487 0.26 . 1 . . . . 31 U C6 . 25661 1 612 . 1 1 31 31 U N1 N 15 145.573 0.2 . 1 . . . . 31 U N1 . 25661 1 613 . 1 1 31 31 U N3 N 15 161.594 0.2 . 1 . . . . 31 U N3 . 25661 1 614 . 1 1 32 32 G H1 H 1 12.728 0.04 . 1 . . . . 32 G H1 . 25661 1 615 . 1 1 32 32 G H1' H 1 5.744 0.04 . 1 . . . . 32 G H1' . 25661 1 616 . 1 1 32 32 G H2' H 1 4.635 0.04 . 1 . . . . 32 G H2' . 25661 1 617 . 1 1 32 32 G H3' H 1 4.440 0.04 . 1 . . . . 32 G H3' . 25661 1 618 . 1 1 32 32 G H4' H 1 4.473 0.04 . 1 . . . . 32 G H4' . 25661 1 619 . 1 1 32 32 G H5' H 1 4.510 0.04 . 2 . . . . 32 G H5' . 25661 1 620 . 1 1 32 32 G H5'' H 1 4.115 0.04 . 2 . . . . 32 G H5'' . 25661 1 621 . 1 1 32 32 G H8 H 1 7.632 0.04 . 1 . . . . 32 G H8 . 25661 1 622 . 1 1 32 32 G H21 H 1 7.832 0.04 . 2 . . . . 32 G H21 . 25661 1 623 . 1 1 32 32 G H22 H 1 6.000 0.04 . 2 . . . . 32 G H22 . 25661 1 624 . 1 1 32 32 G C1' C 13 93.004 0.26 . 1 . . . . 32 G C1' . 25661 1 625 . 1 1 32 32 G C2 C 13 156.159 0.26 . 1 . . . . 32 G C2 . 25661 1 626 . 1 1 32 32 G C2' C 13 75.073 0.26 . 1 . . . . 32 G C2' . 25661 1 627 . 1 1 32 32 G C3' C 13 72.611 0.26 . 1 . . . . 32 G C3' . 25661 1 628 . 1 1 32 32 G C4' C 13 81.774 0.26 . 1 . . . . 32 G C4' . 25661 1 629 . 1 1 32 32 G C5 C 13 118.628 0.26 . 1 . . . . 32 G C5 . 25661 1 630 . 1 1 32 32 G C5' C 13 65.174 0.26 . 1 . . . . 32 G C5' . 25661 1 631 . 1 1 32 32 G C6 C 13 161.354 0.26 . 1 . . . . 32 G C6 . 25661 1 632 . 1 1 32 32 G C8 C 13 136.012 0.26 . 1 . . . . 32 G C8 . 25661 1 633 . 1 1 32 32 G N1 N 15 147.796 0.2 . 1 . . . . 32 G N1 . 25661 1 634 . 1 1 32 32 G N2 N 15 75.069 0.2 . 1 . . . . 32 G N2 . 25661 1 635 . 1 1 32 32 G N7 N 15 236.163 0.2 . 1 . . . . 32 G N7 . 25661 1 636 . 1 1 32 32 G N9 N 15 170.193 0.2 . 1 . . . . 32 G N9 . 25661 1 637 . 1 1 33 33 U H1' H 1 5.419 0.04 . 1 . . . . 33 U H1' . 25661 1 638 . 1 1 33 33 U H2' H 1 4.023 0.04 . 1 . . . . 33 U H2' . 25661 1 639 . 1 1 33 33 U H3 H 1 12.214 0.04 . 1 . . . . 33 U H3 . 25661 1 640 . 1 1 33 33 U H3' H 1 4.497 0.04 . 1 . . . . 33 U H3' . 25661 1 641 . 1 1 33 33 U H4' H 1 4.350 0.04 . 1 . . . . 33 U H4' . 25661 1 642 . 1 1 33 33 U H5 H 1 5.421 0.04 . 1 . . . . 33 U H5 . 25661 1 643 . 1 1 33 33 U H5' H 1 4.525 0.04 . 2 . . . . 33 U H5' . 25661 1 644 . 1 1 33 33 U H5'' H 1 4.040 0.04 . 2 . . . . 33 U H5'' . 25661 1 645 . 1 1 33 33 U H6 H 1 7.779 0.04 . 1 . . . . 33 U H6 . 25661 1 646 . 1 1 33 33 U C1' C 13 94.189 0.26 . 1 . . . . 33 U C1' . 25661 1 647 . 1 1 33 33 U C2 C 13 154.611 0.26 . 1 . . . . 33 U C2 . 25661 1 648 . 1 1 33 33 U C2' C 13 75.558 0.26 . 1 . . . . 33 U C2' . 25661 1 649 . 1 1 33 33 U C3' C 13 71.911 0.26 . 1 . . . . 33 U C3' . 25661 1 650 . 1 1 33 33 U C4 C 13 166.262 0.26 . 1 . . . . 33 U C4 . 25661 1 651 . 1 1 33 33 U C4' C 13 82.484 0.26 . 1 . . . . 33 U C4' . 25661 1 652 . 1 1 33 33 U C5 C 13 103.661 0.26 . 1 . . . . 33 U C5 . 25661 1 653 . 1 1 33 33 U C5' C 13 63.933 0.26 . 1 . . . . 33 U C5' . 25661 1 654 . 1 1 33 33 U C6 C 13 140.611 0.26 . 1 . . . . 33 U C6 . 25661 1 655 . 1 1 33 33 U N1 N 15 145.591 0.2 . 1 . . . . 33 U N1 . 25661 1 656 . 1 1 33 33 U N3 N 15 158.899 0.2 . 1 . . . . 33 U N3 . 25661 1 657 . 1 1 34 34 C H1' H 1 6.169 0.04 . 1 . . . . 34 C H1' . 25661 1 658 . 1 1 34 34 C H2' H 1 4.652 0.04 . 1 . . . . 34 C H2' . 25661 1 659 . 1 1 34 34 C H3' H 1 5.000 0.04 . 1 . . . . 34 C H3' . 25661 1 660 . 1 1 34 34 C H4' H 1 4.350 0.04 . 1 . . . . 34 C H4' . 25661 1 661 . 1 1 34 34 C H5 H 1 5.639 0.04 . 1 . . . . 34 C H5 . 25661 1 662 . 1 1 34 34 C H5' H 1 4.556 0.04 . 2 . . . . 34 C H5' . 25661 1 663 . 1 1 34 34 C H5'' H 1 4.079 0.04 . 2 . . . . 34 C H5'' . 25661 1 664 . 1 1 34 34 C H6 H 1 7.528 0.04 . 1 . . . . 34 C H6 . 25661 1 665 . 1 1 34 34 C H41 H 1 8.569 0.04 . 2 . . . . 34 C H41 . 25661 1 666 . 1 1 34 34 C H42 H 1 6.972 0.04 . 2 . . . . 34 C H42 . 25661 1 667 . 1 1 34 34 C C1' C 13 91.413 0.26 . 1 . . . . 34 C C1' . 25661 1 668 . 1 1 34 34 C C2' C 13 84.850 0.26 . 1 . . . . 34 C C2' . 25661 1 669 . 1 1 34 34 C C3' C 13 77.819 0.26 . 1 . . . . 34 C C3' . 25661 1 670 . 1 1 34 34 C C4' C 13 85.193 0.26 . 1 . . . . 34 C C4' . 25661 1 671 . 1 1 34 34 C C5 C 13 98.682 0.26 . 1 . . . . 34 C C5 . 25661 1 672 . 1 1 34 34 C C5' C 13 65.602 0.26 . 1 . . . . 34 C C5' . 25661 1 673 . 1 1 34 34 C C6 C 13 143.008 0.26 . 1 . . . . 34 C C6 . 25661 1 674 . 1 1 34 34 C N1 N 15 150.801 0.2 . 1 . . . . 34 C N1 . 25661 1 675 . 1 1 34 34 C N3 N 15 196.212 0.2 . 1 . . . . 34 C N3 . 25661 1 676 . 1 1 34 34 C N4 N 15 98.799 0.2 . 1 . . . . 34 C N4 . 25661 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 25661 _Assigned_chem_shift_list.ID 2 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '2D 1H-15N HSQC' . . . 25661 2 4 '2D 1H-13C HSQC aliphatic' . . . 25661 2 5 '2D 1H-13C HSQC aromatic' . . . 25661 2 34 '2D 1H-15N 2bond-HSQC' . . . 25661 2 39 '2D HCCH-COSY' . . . 25661 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CARA . . 25661 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 3 3 1 1 GTP H1 H 1 12.818 0.04 . 1 . . . . 1 GTP H1 . 25661 2 2 . 3 3 1 1 GTP H1' H 1 5.585 0.04 . 1 . . . . 1 GTP H1' . 25661 2 3 . 3 3 1 1 GTP H2' H 1 4.984 0.04 . 1 . . . . 1 GTP H2' . 25661 2 4 . 3 3 1 1 GTP H3' H 1 4.786 0.04 . 1 . . . . 1 GTP H3' . 25661 2 5 . 3 3 1 1 GTP H4' H 1 4.260 0.04 . 1 . . . . 1 GTP H4' . 25661 2 6 . 3 3 1 1 GTP H8 H 1 7.536 0.04 . 1 . . . . 1 GTP H8 . 25661 2 7 . 3 3 1 1 GTP H21 H 1 9.171 0.04 . 2 . . . . 1 GTP H21 . 25661 2 8 . 3 3 1 1 GTP H22 H 1 8.053 0.04 . 2 . . . . 1 GTP H22 . 25661 2 9 . 3 3 1 1 GTP C1' C 13 90.508 0.26 . 1 . . . . 1 GTP C1' . 25661 2 10 . 3 3 1 1 GTP C2' C 13 75.873 0.26 . 1 . . . . 1 GTP C2' . 25661 2 11 . 3 3 1 1 GTP C3' C 13 72.349 0.26 . 1 . . . . 1 GTP C3' . 25661 2 12 . 3 3 1 1 GTP C4' C 13 84.334 0.26 . 1 . . . . 1 GTP C4' . 25661 2 13 . 3 3 1 1 GTP C5' C 13 67.094 0.26 . 1 . . . . 1 GTP C5' . 25661 2 14 . 3 3 1 1 GTP C8 C 13 139.235 0.26 . 1 . . . . 1 GTP C8 . 25661 2 15 . 3 3 1 1 GTP N1 N 15 146.670 0.2 . 1 . . . . 1 GTP N1 . 25661 2 16 . 3 3 1 1 GTP N2 N 15 80.808 0.2 . 1 . . . . 1 GTP N2 . 25661 2 17 . 3 3 1 1 GTP N3 N 15 163.551 0.2 . 1 . . . . 1 GTP N3 . 25661 2 18 . 3 3 1 1 GTP N7 N 15 232.174 0.2 . 1 . . . . 1 GTP N7 . 25661 2 19 . 3 3 1 1 GTP N9 N 15 172.234 0.2 . 1 . . . . 1 GTP N9 . 25661 2 20 . 3 3 1 1 GTP H5 H 1 4.214 0.04 . 1 . . . . 1 GTP Q5 . 25661 2 stop_ save_