data_11014 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11014 _Entry.Title ; Liquid crystal solution structure of the kissing complex formed by the apical loop of the HIV TAR RNA and a high affinity RNA aptamer optimized by SELEX. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-12-05 _Entry.Accession_date 2007-12-05 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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.Entry_ID 1 Helene 'Van Melckebeke' . . . 11014 2 Matthew Devany . . . 11014 3 Carmelo 'Di Primo' . . . 11014 4 Francois Beaurain . . . 11014 5 Jean-Jacques Toulme . . . 11014 6 David Bryce . L. . 11014 7 Jerome Boisbouvier . . . 11014 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'University of Ottawa, Chemistry department' . 11014 1 . 'IBS Grenoble' . 11014 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'GA base pair' . 11014 'High affinity RNA aptamer selected by SELEX' . 11014 'HIV TAR' . 11014 'Liquid crystal NMR' . 11014 'RNA kissing complex' . 11014 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11014 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 176 11014 '15N chemical shifts' 9 11014 '1H chemical shifts' 235 11014 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 2 . . 2008-07-29 2007-12-05 update BMRB 'complete entry citation' 11014 1 . . 2008-07-15 2007-12-05 original author 'original release' 11014 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1KIS 'Lower affinity aptamer - HIV TAR kissing complex' 11014 PDB 2RN1 'BMRB Entry Tracking System' 11014 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11014 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18607001 _Citation.Full_citation . _Citation.Title 'Liquid-crystal NMR structure of HIV TAR RNA bound to its SELEX RNA aptamer reveals the origins of the high stability of the complex' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 105 _Citation.Journal_issue 27 _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 9210 _Citation.Page_last 9215 _Citation.Year 2008 _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.Entry_ID _Citation_author.Citation_ID 1 Helene 'Van Melckebeke' . . . 11014 1 2 Matthew Devany . . . 11014 1 3 Carmelo 'Di Primo' . . . 11014 1 4 Francois Beaurain . . . 11014 1 5 Jean-Jacques Toulme . . . 11014 1 6 David Bryce . L. . 11014 1 7 Jerome Boisbouvier . . . 11014 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'high stability RNA aptamer selected by SELEX' 11014 1 'HIV TAR RNA' 11014 1 'Kissing complex' 11014 1 'liquid crystal NMR' 11014 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11014 _Assembly.ID 1 _Assembly.Name 'TAR-TAR*GA aptamer kissing complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 11150 _Assembly.Enzyme_commission_number . _Assembly.Details ; Kissing complex formed by the apical loop of the HIV TAR RNA and a high-affinity RNA aptamer optimized by SELEX. ; _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 TAR 1 $TAR A . yes native no no . 'HIV RNA' . 11014 1 2 TAR*GA 2 $TAR*GA B . yes native no no . 'RNA aptamer' . 11014 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Interaction of TAR with TAR*GA aptamer : inhibition of HIV transcription' 11014 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TAR _Entity.Sf_category entity _Entity.Sf_framecode TAR _Entity.Entry_ID 11014 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TAR _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GAGCCCUGGGAGGCUC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'G1 A2 G3 C4 C5 C6 U7 G8 G9 G10 A11 G12 G13 C14 U15 C16' _Entity.Polymer_author_seq_details ; This sequence is the apical loop of the HIV TAR RNA, stabilized by a GC base-pair. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5168.169 _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 'Apical loop of the Trans Activation Response RNA in HIV' 11014 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 . 11014 1 2 2 A . 11014 1 3 3 G . 11014 1 4 4 C . 11014 1 5 5 C . 11014 1 6 6 C . 11014 1 7 7 U . 11014 1 8 8 G . 11014 1 9 9 G . 11014 1 10 10 G . 11014 1 11 11 A . 11014 1 12 12 G . 11014 1 13 13 G . 11014 1 14 14 C . 11014 1 15 15 U . 11014 1 16 16 C . 11014 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 11014 1 . A 2 2 11014 1 . G 3 3 11014 1 . C 4 4 11014 1 . C 5 5 11014 1 . C 6 6 11014 1 . U 7 7 11014 1 . G 8 8 11014 1 . G 9 9 11014 1 . G 10 10 11014 1 . A 11 11 11014 1 . G 12 12 11014 1 . G 13 13 11014 1 . C 14 14 11014 1 . U 15 15 11014 1 . C 16 16 11014 1 stop_ save_ save_TAR*GA _Entity.Sf_category entity _Entity.Sf_framecode TAR*GA _Entity.Entry_ID 11014 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name TAR*GA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GCUGGUCCCAGACAGC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; The numbering begins at 17: G17 C18 U19 G20 G21 U22 C23 C24 C25 A26 G27 A28 C29 A30 G31 C32. ; _Entity.Polymer_author_seq_details ; The numbering begins at 17 (G17 C18 U19 G20 G21 U22 C23 C24 C25 A26 G27 A28 C29 A30 G31 C32). ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5112.145 _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 'High affinity RNA aptamer optimized to bind the apical loop of HIV TAR by SELEX.' 11014 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 17 G . 11014 2 2 18 C . 11014 2 3 19 U . 11014 2 4 20 G . 11014 2 5 21 G . 11014 2 6 22 U . 11014 2 7 23 C . 11014 2 8 24 C . 11014 2 9 25 C . 11014 2 10 26 A . 11014 2 11 27 G . 11014 2 12 28 A . 11014 2 13 29 C . 11014 2 14 30 A . 11014 2 15 31 G . 11014 2 16 32 C . 11014 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . G 1 1 11014 2 . C 2 2 11014 2 . U 3 3 11014 2 . G 4 4 11014 2 . G 5 5 11014 2 . U 6 6 11014 2 . C 7 7 11014 2 . C 8 8 11014 2 . C 9 9 11014 2 . A 10 10 11014 2 . G 11 11 11014 2 . A 12 12 11014 2 . C 13 13 11014 2 . A 14 14 11014 2 . G 15 15 11014 2 . C 16 16 11014 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 11014 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $TAR . 11676 virus . HIV-1 HIV-1 . . Viruses . Lentivirus 'Human immunodeficiency virus 1' . . . . . . . . . . . . . . . . . . ; Apical loop of the Trans Activation Response RNA (TAR) of HIV-1, stabilized by a GC base pair. ; . . 11014 1 2 2 $TAR*GA . . 'no natural source' . synthetic . . . . . . . . . . . . . . . . . . . . . . . . . 'RNA aptamer optimized to bind the apical loop of the HIV TAR RNA by SELEX.' . . 11014 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 11014 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $TAR . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . ; Natural abundance RNA were synthesized chemically by Integrated DNA Technologies , BVBA. 13C-15N-labelled RNA were prepared in vitro using T7 RNA polymerase by Silantes GmbH. ; . . 11014 1 2 2 $TAR*GA . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . ; Natural abundance RNA were synthesized chemically by Integrated DNA Technologies , BVBA. 13C-15N-labelled RNA were prepared in vitro using T7 RNA polymerase by Silantes GmbH. ; . . 11014 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11014 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 TAR 'natural abundance' . . 1 $TAR . . 1.3 . . mM . . . . 11014 1 2 TAR*GA 'natural abundance' . . 2 $TAR*GA . . 1.3 . . mM . . . . 11014 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 11014 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 11014 1 5 EDTA 'natural abundance' . . . . . . 10 . . uM . . . . 11014 1 6 'sodium azide' 'natural abundance' . . . . . . 0.4 . . g/L . . . . 11014 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 11014 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 TAR 'natural abundance' . . 1 $TAR . . 1.1 . . mM . . . . 11014 2 2 TAR*GA 'natural abundance' . . 2 $TAR*GA . . 1.1 . . mM . . . . 11014 2 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 11014 2 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 11014 2 5 EDTA 'natural abundance' . . . . . . 10 . . uM . . . . 11014 2 6 'sodium azide' 'natural abundance' . . . . . . 0.4 . . g/L . . . . 11014 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 11014 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 TAR '[U-98% 13C; U-98% 15N]' . . 1 $TAR . . 0.37 . . mM . . . . 11014 3 2 TAR*GA 'natural abundance' . . 2 $TAR*GA . . 0.74 . . mM . . . . 11014 3 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 11014 3 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 11014 3 5 EDTA 'natural abundance' . . . . . . 10 . . uM . . . . 11014 3 6 'sodium azide' 'natural abundance' . . . . . . 0.4 . . g/L . . . . 11014 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 11014 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 TAR 'natural abundance' . . 1 $TAR . . 0.74 . . mM . . . . 11014 4 2 TAR*GA '[U-98% 13C; U-98% 15N]' . . 2 $TAR*GA . . 0.37 . . mM . . . . 11014 4 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 11014 4 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 11014 4 5 EDTA 'natural abundance' . . . . . . 10 . . uM . . . . 11014 4 6 'sodium azide' 'natural abundance' . . . . . . 0.4 . . g/L . . . . 11014 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 11014 _Sample.ID 5 _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details 'Solution containing Pf1 filamentous phages (D2O splitting =12.4 Hz)."' _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 TAR 'natural abundance' . . 1 $TAR . . 1.6 . . mM . . . . 11014 5 2 TAR*GA '[U-98% 13C; U-98% 15N]' . . 2 $TAR*GA . . 0.8 . . mM . . . . 11014 5 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 11014 5 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 11014 5 5 EDTA 'natural abundance' . . . . . . 10 . . uM . . . . 11014 5 6 'sodium azide' 'natural abundance' . . . . . . 0.4 . . g/L . . . . 11014 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 11014 _Sample.ID 6 _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details 'Solution containing Pf1 filamentous phages (D2O splitting =14.0 Hz)."' _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 TAR '[U-98% 13C; U-98% 15N]' . . 1 $TAR . . 0.5 . . mM . . . . 11014 6 2 TAR*GA 'natural abundance' . . 2 $TAR*GA . . 1.0 . . mM . . . . 11014 6 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 11014 6 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 11014 6 5 EDTA 'natural abundance' . . . . . . 10 . . uM . . . . 11014 6 6 'sodium azide' 'natural abundance' . . . . . . 0.4 . . g/L . . . . 11014 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 11014 _Sample.ID 7 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 TAR 'natural abundance' . . 1 $TAR . . 1.8 . . mM . . . . 11014 7 2 TAR*GA '[U-98% 13C; U-98% 15N]' . . 2 $TAR*GA . . 0.9 . . mM . . . . 11014 7 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 11014 7 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 11014 7 5 EDTA 'natural abundance' . . . . . . 10 . . uM . . . . 11014 7 6 'sodium azide' 'natural abundance' . . . . . . 0.4 . . g/L . . . . 11014 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 11014 _Sample.ID 8 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 TAR '[U-98% 13C; U-98% 15N]' . . 1 $TAR . . 0.9 . . mM . . . . 11014 8 2 TAR*GA 'natural abundance' . . 2 $TAR*GA . . 1.8 . . mM . . . . 11014 8 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 11014 8 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 11014 8 5 EDTA 'natural abundance' . . . . . . 10 . . uM . . . . 11014 8 6 'sodium azide' 'natural abundance' . . . . . . 0.4 . . g/L . . . . 11014 8 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 11014 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 11014 1 pH 6.6 . pH 11014 1 pressure 1 . atm 11014 1 temperature 298 . K 11014 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 11014 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 11014 2 pH 6.6 . pH 11014 2 pressure 1 . atm 11014 2 temperature 283 . K 11014 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 11014 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 11014 3 pH 6.6 . pH 11014 3 pressure 1 . atm 11014 3 temperature 278 . K 11014 3 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 11014 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details 'Force field optimized for nucleic acids (Bryce et al., JACS 2005).' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 11014 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11014 1 'structure solution' 11014 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 11014 _Software.ID 2 _Software.Name FELIX _Software.Version 2000 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 11014 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11014 2 processing 11014 2 stop_ save_ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 11014 _Software.ID 3 _Software.Name InsightII _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 11014 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11014 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11014 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11014 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11014 4 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 11014 _Software.ID 5 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11014 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11014 5 'peak picking' 11014 5 stop_ save_ save_CURVES _Software.Sf_category software _Software.Sf_framecode CURVES _Software.Entry_ID 11014 _Software.ID 6 _Software.Name CURVES _Software.Version 5.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lavery and sklenar, 1989' . . 11014 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11014 6 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 11014 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with a cryogenic probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 11014 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 11014 _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 Varian INOVA . 800 'equipped with a cryogenic probe' . . 11014 1 2 spectrometer_2 Varian INOVA . 600 . . . 11014 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 11014 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11014 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11014 1 3 '3D 1H-13C TROSY NOESY' no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11014 1 4 '2D JNN-COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11014 1 5 '3D HCCH-COSY' no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11014 1 6 '3D HCCH-COSY' no . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11014 1 7 '3D HCN' no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11014 1 8 '3D HCN' no . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11014 1 9 '2D intra base TOCSY' no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11014 1 10 '3D 1H-13C TROSY NOESY' no . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11014 1 11 '2D intra base TOCSY' no . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11014 1 12 '13C-1H spin state selective experiments' no . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11014 1 13 '13C-1H spin state selective experiments' no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11014 1 14 '2D JNN-COSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11014 1 15 '13C-1H spin state selective experiments' no . . . . . . . . . . 5 $sample_5 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11014 1 16 '13C-1H spin state selective experiments' no . . . . . . . . . . 6 $sample_6 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11014 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 11014 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 11014 1 H 1 water protons . . . . ppm 4.77 internal direct 1.0 . . . . . . . . . 11014 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 11014 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 11014 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 '3D 1H-13C TROSY NOESY' 7 $sample_7 isotropic 11014 1 5 '3D HCCH-COSY' 7 $sample_7 isotropic 11014 1 6 '3D HCCH-COSY' 8 $sample_8 isotropic 11014 1 7 '3D HCN' 7 $sample_7 isotropic 11014 1 8 '3D HCN' 8 $sample_8 isotropic 11014 1 9 '2D intra base TOCSY' 7 $sample_7 isotropic 11014 1 10 '3D 1H-13C TROSY NOESY' 8 $sample_8 isotropic 11014 1 11 '2D intra base TOCSY' 8 $sample_8 isotropic 11014 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 2 $Felix . . 11014 1 4 $NMRPipe . . 11014 1 5 $NMRDraw . . 11014 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 12.45 0.01 . 1 . . . . 1 G H1 . 11014 1 2 . 1 1 1 1 G N9 N 15 168.16 0.05 . 1 . . . . 1 G N9 . 11014 1 3 . 1 1 1 1 G H1' H 1 5.73 0.01 . 1 . . . . 1 G H1' . 11014 1 4 . 1 1 1 1 G H2' H 1 4.93 0.01 . 1 . . . . 1 G H2' . 11014 1 5 . 1 1 1 1 G H3' H 1 4.54 0.01 . 1 . . . . 1 G H3' . 11014 1 6 . 1 1 1 1 G H4' H 1 4.35 0.01 . 1 . . . . 1 G H4' . 11014 1 7 . 1 1 1 1 G H5' H 1 4.24 0.01 . 2 . . . . 1 G H5' . 11014 1 8 . 1 1 1 1 G H5'' H 1 4.05 0.01 . 2 . . . . 1 G H5'' . 11014 1 9 . 1 1 1 1 G C1' C 13 90.90 0.05 . 1 . . . . 1 G C1' . 11014 1 10 . 1 1 1 1 G C2' C 13 75.055 0.05 . 1 . . . . 1 G C2' . 11014 1 11 . 1 1 1 1 G C4' C 13 83.75 0.05 . 1 . . . . 1 G C4' . 11014 1 12 . 1 1 1 1 G C5' C 13 66.76 0.05 . 1 . . . . 1 G C5' . 11014 1 13 . 1 1 1 1 G H8 H 1 8.15 0.01 . 1 . . . . 1 G H8 . 11014 1 14 . 1 1 1 1 G C2 C 13 154.40 0.05 . 1 . . . . 1 G C2 . 11014 1 15 . 1 1 1 1 G C8 C 13 139.72 0.05 . 1 . . . . 1 G C8 . 11014 1 16 . 1 1 2 2 A H2 H 1 7.57 0.01 . 1 . . . . 2 A H2 . 11014 1 17 . 1 1 2 2 A H8 H 1 8.11 0.01 . 1 . . . . 2 A H8 . 11014 1 18 . 1 1 2 2 A C8 C 13 140.55 0.05 . 1 . . . . 2 A C8 . 11014 1 19 . 1 1 2 2 A H1' H 1 6.05 0.01 . 1 . . . . 2 A H1' . 11014 1 20 . 1 1 2 2 A H2' H 1 4.76 0.01 . 1 . . . . 2 A H2' . 11014 1 21 . 1 1 2 2 A H3' H 1 4.70 0.01 . 1 . . . . 2 A H3' . 11014 1 22 . 1 1 2 2 A H4' H 1 4.61 0.01 . 1 . . . . 2 A H4' . 11014 1 23 . 1 1 2 2 A H5' H 1 4.56 0.01 . 2 . . . . 2 A H5' . 11014 1 24 . 1 1 2 2 A H5'' H 1 4.38 0.01 . 2 . . . . 2 A H5'' . 11014 1 25 . 1 1 2 2 A C1' C 13 92.65 0.05 . 1 . . . . 2 A C1' . 11014 1 26 . 1 1 2 2 A C2' C 13 75.55 0.05 . 1 . . . . 2 A C2' . 11014 1 27 . 1 1 2 2 A C3' C 13 73.20 0.05 . 1 . . . . 2 A C3' . 11014 1 28 . 1 1 2 2 A C4' C 13 82.48 0.05 . 1 . . . . 2 A C4' . 11014 1 29 . 1 1 2 2 A C5' C 13 66.00 0.05 . 1 . . . . 2 A C5' . 11014 1 30 . 1 1 3 3 G H1 H 1 13.53 0.01 . 1 . . . . 3 G H1 . 11014 1 31 . 1 1 3 3 G H8 H 1 7.25 0.01 . 1 . . . . 3 G H8 . 11014 1 32 . 1 1 3 3 G C8 C 13 136.00 0.05 . 1 . . . . 3 G C8 . 11014 1 33 . 1 1 3 3 G N9 N 15 169.34 0.05 . 1 . . . . 3 G N9 . 11014 1 34 . 1 1 3 3 G H1' H 1 5.67 0.01 . 1 . . . . 3 G H1' . 11014 1 35 . 1 1 3 3 G H2' H 1 4.44 0.01 . 1 . . . . 3 G H2' . 11014 1 36 . 1 1 3 3 G H3' H 1 4.49 0.01 . 1 . . . . 3 G H3' . 11014 1 37 . 1 1 3 3 G C1' C 13 92.65 0.05 . 1 . . . . 3 G C1' . 11014 1 38 . 1 1 3 3 G C2' C 13 75.31 0.05 . 1 . . . . 3 G C2' . 11014 1 39 . 1 1 3 3 G C3' C 13 72.73 0.05 . 1 . . . . 3 G C3' . 11014 1 40 . 1 1 4 4 C H5 H 1 5.19 0.01 . 1 . . . . 4 C H5 . 11014 1 41 . 1 1 4 4 C H6 H 1 7.67 0.01 . 1 . . . . 4 C H6 . 11014 1 42 . 1 1 4 4 C C6 C 13 141.01 0.05 . 1 . . . . 4 C C6 . 11014 1 43 . 1 1 4 4 C H1' H 1 5.53 0.01 . 1 . . . . 4 C H1' . 11014 1 44 . 1 1 4 4 C H2' H 1 4.23 0.01 . 1 . . . . 4 C H2' . 11014 1 45 . 1 1 4 4 C H3' H 1 4.51 0.01 . 1 . . . . 4 C H3' . 11014 1 46 . 1 1 4 4 C C1' C 13 94.06 0.05 . 1 . . . . 4 C C1' . 11014 1 47 . 1 1 4 4 C C2' C 13 75.54 0.05 . 1 . . . . 4 C C2' . 11014 1 48 . 1 1 4 4 C C3' C 13 71.79 0.05 . 1 . . . . 4 C C3' . 11014 1 49 . 1 1 5 5 C H5 H 1 5.44 0.01 . 1 . . . . 5 C H5 . 11014 1 50 . 1 1 5 5 C H6 H 1 7.68 0.01 . 1 . . . . 5 C H6 . 11014 1 51 . 1 1 5 5 C C6 C 13 142.29 0.05 . 1 . . . . 5 C C6 . 11014 1 52 . 1 1 5 5 C H1' H 1 5.85 0.01 . 1 . . . . 5 C H1' . 11014 1 53 . 1 1 5 5 C H2' H 1 4.47 0.01 . 1 . . . . 5 C H2' . 11014 1 54 . 1 1 5 5 C H3' H 1 4.55 0.01 . 1 . . . . 5 C H3' . 11014 1 55 . 1 1 5 5 C H4' H 1 4.33 0.01 . 1 . . . . 5 C H4' . 11014 1 56 . 1 1 5 5 C H5' H 1 4.59 0.01 . 2 . . . . 5 C H5' . 11014 1 57 . 1 1 5 5 C H5'' H 1 4.13 0.01 . 2 . . . . 5 C H5'' . 11014 1 58 . 1 1 5 5 C C1' C 13 93.59 0.05 . 1 . . . . 5 C C1' . 11014 1 59 . 1 1 5 5 C C2' C 13 76.48 0.05 . 1 . . . . 5 C C2' . 11014 1 60 . 1 1 5 5 C C3' C 13 72.26 0.05 . 1 . . . . 5 C C3' . 11014 1 61 . 1 1 5 5 C C4' C 13 81.87 0.05 . 1 . . . . 5 C C4' . 11014 1 62 . 1 1 5 5 C C5' C 13 64.30 0.05 . 1 . . . . 5 C C5' . 11014 1 63 . 1 1 6 6 C H5 H 1 5.12 0.01 . 1 . . . . 6 C H5 . 11014 1 64 . 1 1 6 6 C H6 H 1 8.38 0.01 . 1 . . . . 6 C H6 . 11014 1 65 . 1 1 6 6 C C6 C 13 144.38 0.05 . 1 . . . . 6 C C6 . 11014 1 66 . 1 1 6 6 C H1' H 1 5.50 0.01 . 1 . . . . 6 C H1' . 11014 1 67 . 1 1 6 6 C H2' H 1 4.44 0.01 . 1 . . . . 6 C H2' . 11014 1 68 . 1 1 6 6 C H3' H 1 4.75 0.01 . 1 . . . . 6 C H3' . 11014 1 69 . 1 1 6 6 C H4' H 1 4.48 0.01 . 1 . . . . 6 C H4' . 11014 1 70 . 1 1 6 6 C H5' H 1 4.62 0.01 . 2 . . . . 6 C H5' . 11014 1 71 . 1 1 6 6 C H5'' H 1 4.09 0.01 . 2 . . . . 6 C H5'' . 11014 1 72 . 1 1 6 6 C C1' C 13 94.99 0.05 . 1 . . . . 6 C C1' . 11014 1 73 . 1 1 6 6 C C2' C 13 75.31 0.05 . 1 . . . . 6 C C2' . 11014 1 74 . 1 1 6 6 C C3' C 13 72.03 0.05 . 1 . . . . 6 C C3' . 11014 1 75 . 1 1 6 6 C C4' C 13 83.28 0.05 . 1 . . . . 6 C C4' . 11014 1 76 . 1 1 6 6 C C5' C 13 64.10 0.05 . 1 . . . . 6 C C5' . 11014 1 77 . 1 1 7 7 U H3 H 1 13.67 0.01 . 1 . . . . 7 U H3 . 11014 1 78 . 1 1 7 7 U H5 H 1 5.35 0.01 . 1 . . . . 7 U H5 . 11014 1 79 . 1 1 7 7 U H6 H 1 8.00 0.01 . 1 . . . . 7 U H6 . 11014 1 80 . 1 1 7 7 U C6 C 13 142.29 0.05 . 1 . . . . 7 U C6 . 11014 1 81 . 1 1 7 7 U N1 N 15 146.07 0.05 . 1 . . . . 7 U N1 . 11014 1 82 . 1 1 7 7 U H1' H 1 5.53 0.01 . 1 . . . . 7 U H1' . 11014 1 83 . 1 1 7 7 U H2' H 1 4.34 0.01 . 1 . . . . 7 U H2' . 11014 1 84 . 1 1 7 7 U H3' H 1 4.76 0.01 . 1 . . . . 7 U H3' . 11014 1 85 . 1 1 7 7 U H4' H 1 4.45 0.01 . 1 . . . . 7 U H4' . 11014 1 86 . 1 1 7 7 U H5' H 1 4.43 0.01 . 2 . . . . 7 U H5' . 11014 1 87 . 1 1 7 7 U H5'' H 1 4.19 0.01 . 2 . . . . 7 U H5'' . 11014 1 88 . 1 1 7 7 U C1' C 13 93.35 0.05 . 1 . . . . 7 U C1' . 11014 1 89 . 1 1 7 7 U C2' C 13 75.31 0.05 . 1 . . . . 7 U C2' . 11014 1 90 . 1 1 7 7 U C3' C 13 71.79 0.05 . 1 . . . . 7 U C3' . 11014 1 91 . 1 1 7 7 U C4' C 13 94.42 0.05 . 1 . . . . 7 U C4' . 11014 1 92 . 1 1 7 7 U C5' C 13 64.40 0.05 . 1 . . . . 7 U C5' . 11014 1 93 . 1 1 8 8 G H1 H 1 11.68 0.01 . 1 . . . . 8 G H1 . 11014 1 94 . 1 1 8 8 G H8 H 1 7.78 0.01 . 1 . . . . 8 G H8 . 11014 1 95 . 1 1 8 8 G C8 C 13 136.93 0.05 . 1 . . . . 8 G C8 . 11014 1 96 . 1 1 8 8 G N9 N 15 170.47 0.05 . 1 . . . . 8 G N9 . 11014 1 97 . 1 1 8 8 G H1' H 1 5.78 0.01 . 1 . . . . 8 G H1' . 11014 1 98 . 1 1 8 8 G H2' H 1 4.29 0.01 . 1 . . . . 8 G H2' . 11014 1 99 . 1 1 8 8 G H3' H 1 4.83 0.01 . 1 . . . . 8 G H3' . 11014 1 100 . 1 1 8 8 G H4' H 1 4.43 0.01 . 1 . . . . 8 G H4' . 11014 1 101 . 1 1 8 8 G H5' H 1 4.46 0.01 . 2 . . . . 8 G H5' . 11014 1 102 . 1 1 8 8 G H5'' H 1 4.18 0.01 . 2 . . . . 8 G H5'' . 11014 1 103 . 1 1 8 8 G C1' C 13 91.71 0.05 . 1 . . . . 8 G C1' . 11014 1 104 . 1 1 8 8 G C2' C 13 75.78 0.05 . 1 . . . . 8 G C2' . 11014 1 105 . 1 1 8 8 G C3' C 13 71.79 0.05 . 1 . . . . 8 G C3' . 11014 1 106 . 1 1 8 8 G C4' C 13 81.52 0.05 . 1 . . . . 8 G C4' . 11014 1 107 . 1 1 8 8 G C5' C 13 64.91 0.05 . 1 . . . . 8 G C5' . 11014 1 108 . 1 1 9 9 G H1 H 1 12.58 0.01 . 1 . . . . 9 G H1 . 11014 1 109 . 1 1 9 9 G H8 H 1 7.04 0.01 . 1 . . . . 9 G H8 . 11014 1 110 . 1 1 9 9 G C8 C 13 135.52 0.05 . 1 . . . . 9 G C8 . 11014 1 111 . 1 1 9 9 G N9 N 15 169.82 0.05 . 1 . . . . 9 G N9 . 11014 1 112 . 1 1 9 9 G H1' H 1 5.55 0.01 . 1 . . . . 9 G H1' . 11014 1 113 . 1 1 9 9 G H2' H 1 4.12 0.01 . 1 . . . . 9 G H2' . 11014 1 114 . 1 1 9 9 G H3' H 1 4.51 0.01 . 1 . . . . 9 G H3' . 11014 1 115 . 1 1 9 9 G H4' H 1 4.36 0.01 . 1 . . . . 9 G H4' . 11014 1 116 . 1 1 9 9 G H5' H 1 4.42 0.01 . 2 . . . . 9 G H5' . 11014 1 117 . 1 1 9 9 G H5'' H 1 4.06 0.01 . 2 . . . . 9 G H5'' . 11014 1 118 . 1 1 9 9 G C1' C 13 91.95 0.05 . 1 . . . . 9 G C1' . 11014 1 119 . 1 1 9 9 G C2' C 13 76.01 0.05 . 1 . . . . 9 G C2' . 11014 1 120 . 1 1 9 9 G C3' C 13 71.79 0.05 . 1 . . . . 9 G C3' . 11014 1 121 . 1 1 9 9 G C4' C 13 81.40 0.05 . 1 . . . . 9 G C4' . 11014 1 122 . 1 1 9 9 G C5' C 13 64.53 0.05 . 1 . . . . 9 G C5' . 11014 1 123 . 1 1 10 10 G H1 H 1 12.08 0.01 . 1 . . . . 10 G H1 . 11014 1 124 . 1 1 10 10 G H8 H 1 6.86 0.01 . 1 . . . . 10 G H8 . 11014 1 125 . 1 1 10 10 G C8 C 13 135.19 0.05 . 1 . . . . 10 G C8 . 11014 1 126 . 1 1 10 10 G N9 N 15 169.24 0.05 . 1 . . . . 10 G N9 . 11014 1 127 . 1 1 10 10 G H1' H 1 5.54 0.01 . 1 . . . . 10 G H1' . 11014 1 128 . 1 1 10 10 G H2' H 1 4.33 0.01 . 1 . . . . 10 G H2' . 11014 1 129 . 1 1 10 10 G H3' H 1 4.36 0.01 . 1 . . . . 10 G H3' . 11014 1 130 . 1 1 10 10 G H4' H 1 4.33 0.01 . 1 . . . . 10 G H4' . 11014 1 131 . 1 1 10 10 G H5' H 1 4.33 0.01 . 1 . . . . 10 G H5' . 11014 1 132 . 1 1 10 10 G H5'' H 1 3.99 0.01 . 2 . . . . 10 G H5'' . 11014 1 133 . 1 1 10 10 G C1' C 13 92.18 0.05 . 2 . . . . 10 G C1' . 11014 1 134 . 1 1 10 10 G C2' C 13 75.78 0.05 . 1 . . . . 10 G C2' . 11014 1 135 . 1 1 10 10 G C3' C 13 72.5 0.05 . 1 . . . . 10 G C3' . 11014 1 136 . 1 1 10 10 G C4' C 13 81.40 0.05 . 1 . . . . 10 G C4' . 11014 1 137 . 1 1 10 10 G C5' C 13 65.00 0.05 . 1 . . . . 10 G C5' . 11014 1 138 . 1 1 11 11 A H2 H 1 7.69 0.01 . 1 . . . . 11 A H2 . 11014 1 139 . 1 1 11 11 A H8 H 1 7.18 0.01 . 1 . . . . 11 A H8 . 11014 1 140 . 1 1 11 11 A C2 C 13 153.30 0.05 . 1 . . . . 11 A C2 . 11014 1 141 . 1 1 11 11 A C8 C 13 138.57 0.05 . 1 . . . . 11 A C8 . 11014 1 142 . 1 1 11 11 A H1' H 1 5.73 0.01 . 1 . . . . 11 A H1' . 11014 1 143 . 1 1 11 11 A H2' H 1 4.51 0.01 . 1 . . . . 11 A H2' . 11014 1 144 . 1 1 11 11 A H3' H 1 4.49 0.01 . 1 . . . . 11 A H3' . 11014 1 145 . 1 1 11 11 A C1' C 13 92.89 0.05 . 1 . . . . 11 A C1' . 11014 1 146 . 1 1 11 11 A C2' C 13 75.07 0.05 . 1 . . . . 11 A C2' . 11014 1 147 . 1 1 11 11 A C3' C 13 72.73 0.05 . 1 . . . . 11 A C3' . 11014 1 148 . 1 1 12 12 G H1 H 1 12.92 0.01 . 1 . . . . 12 G H1 . 11014 1 149 . 1 1 12 12 G H8 H 1 6.91 0.01 . 1 . . . . 12 G H8 . 11014 1 150 . 1 1 12 12 G C8 C 13 136.13 0.05 . 1 . . . . 12 G C8 . 11014 1 151 . 1 1 12 12 G N9 N 15 169.37 0.05 . 1 . . . . 12 G N9 . 11014 1 152 . 1 1 12 12 G H1' H 1 4.92 0.01 . 1 . . . . 12 G H1' . 11014 1 153 . 1 1 12 12 G H2' H 1 4.53 0.01 . 1 . . . . 12 G H2' . 11014 1 154 . 1 1 12 12 G H3' H 1 4.32 0.01 . 1 . . . . 12 G H3' . 11014 1 155 . 1 1 12 12 G H4' H 1 4.37 0.01 . 1 . . . . 12 G H4' . 11014 1 156 . 1 1 12 12 G H5' H 1 4.27 0.01 . 2 . . . . 12 G H5' . 11014 1 157 . 1 1 12 12 G H5'' H 1 3.99 0.01 . 2 . . . . 12 G H5'' . 11014 1 158 . 1 1 12 12 G C1' C 13 92.45 0.05 . 1 . . . . 12 G C1' . 11014 1 159 . 1 1 12 12 G C2' C 13 75.07 0.05 . 1 . . . . 12 G C2' . 11014 1 160 . 1 1 12 12 G C3' C 13 73.20 0.05 . 1 . . . . 12 G C3' . 11014 1 161 . 1 1 12 12 G C4' C 13 81.99 0.05 . 1 . . . . 12 G C4' . 11014 1 162 . 1 1 12 12 G C5' C 13 65.94 0.05 . 1 . . . . 12 G C5' . 11014 1 163 . 1 1 13 13 G H1 H 1 13.37 0.01 . 1 . . . . 13 G H1 . 11014 1 164 . 1 1 13 13 G H8 H 1 7.36 0.01 . 1 . . . . 13 G H8 . 11014 1 165 . 1 1 13 13 G C8 C 13 136.57 0.05 . 1 . . . . 13 G C8 . 11014 1 166 . 1 1 13 13 G N9 N 15 169.64 0.05 . 1 . . . . 13 G N9 . 11014 1 167 . 1 1 13 13 G H1' H 1 5.75 0.01 . 1 . . . . 13 G H1' . 11014 1 168 . 1 1 13 13 G H2' H 1 4.67 0.01 . 1 . . . . 13 G H2' . 11014 1 169 . 1 1 13 13 G H3' H 1 4.24 0.01 . 1 . . . . 13 G H3' . 11014 1 170 . 1 1 13 13 G H4' H 1 4.42 0.01 . 1 . . . . 13 G H4' . 11014 1 171 . 1 1 13 13 G H5' H 1 4.00 0.01 . 2 . . . . 13 G H5' . 11014 1 172 . 1 1 13 13 G H5'' H 1 4.31 0.01 . 2 . . . . 13 G H5'' . 11014 1 173 . 1 1 13 13 G C1' C 13 92.65 0.05 . 1 . . . . 13 G C1' . 11014 1 174 . 1 1 13 13 G C2' C 13 75.54 0.05 . 1 . . . . 13 G C2' . 11014 1 175 . 1 1 13 13 G C3' C 13 73.20 0.05 . 1 . . . . 13 G C3' . 11014 1 176 . 1 1 13 13 G C4' C 13 81.64 0.05 . 1 . . . . 13 G C4' . 11014 1 177 . 1 1 13 13 G C5' C 13 66.03 0.05 . 1 . . . . 13 G C5' . 11014 1 178 . 1 1 14 14 C H5 H 1 5.22 0.01 . 1 . . . . 14 C H5 . 11014 1 179 . 1 1 14 14 C H6 H 1 7.74 0.01 . 1 . . . . 14 C H6 . 11014 1 180 . 1 1 14 14 C C6 C 13 141.37 0.05 . 1 . . . . 14 C C6 . 11014 1 181 . 1 1 14 14 C H1' H 1 5.53 0.01 . 1 . . . . 14 C H1' . 11014 1 182 . 1 1 14 14 C H2' H 1 4.38 0.01 . 1 . . . . 14 C H2' . 11014 1 183 . 1 1 14 14 C H3' H 1 4.47 0.01 . 1 . . . . 14 C H3' . 11014 1 184 . 1 1 14 14 C C1' C 13 94.06 0.05 . 1 . . . . 14 C C1' . 11014 1 185 . 1 1 14 14 C C2' C 13 75.31 0.05 . 1 . . . . 14 C C2' . 11014 1 186 . 1 1 14 14 C C3' C 13 72.03 0.05 . 1 . . . . 14 C C3' . 11014 1 187 . 1 1 15 15 U H3 H 1 14.27 0.01 . 1 . . . . 15 U H3 . 11014 1 188 . 1 1 15 15 U H5 H 1 5.44 0.01 . 1 . . . . 15 U H5 . 11014 1 189 . 1 1 15 15 U H6 H 1 7.93 0.01 . 1 . . . . 15 U H6 . 11014 1 190 . 1 1 15 15 U C6 C 13 142.41 0.05 . 1 . . . . 15 U C6 . 11014 1 191 . 1 1 15 15 U N1 N 15 146.79 0.05 . 1 . . . . 15 U N1 . 11014 1 192 . 1 1 15 15 U H1' H 1 5.59 0.01 . 1 . . . . 15 U H1' . 11014 1 193 . 1 1 15 15 U H2' H 1 4.33 0.01 . 1 . . . . 15 U H2' . 11014 1 194 . 1 1 15 15 U H3' H 1 4.57 0.01 . 1 . . . . 15 U H3' . 11014 1 195 . 1 1 15 15 U H4' H 1 4.42 0.01 . 1 . . . . 15 U H4' . 11014 1 196 . 1 1 15 15 U H5' H 1 4.08 0.01 . 2 . . . . 15 U H5' . 11014 1 197 . 1 1 15 15 U H5'' H 1 4.08 0.01 . 2 . . . . 15 U H5'' . 11014 1 198 . 1 1 15 15 U C1' C 13 94.21 0.05 . 1 . . . . 15 U C1' . 11014 1 199 . 1 1 15 15 U C2' C 13 75.31 0.05 . 1 . . . . 15 U C2' . 11014 1 200 . 1 1 15 15 U C3' C 13 71.79 0.05 . 1 . . . . 15 U C3' . 11014 1 201 . 1 1 15 15 U C4' C 13 81.99 0.05 . 1 . . . . 15 U C4' . 11014 1 202 . 1 1 15 15 U C5' C 13 64.19 0.05 . 1 . . . . 15 U C5' . 11014 1 203 . 1 1 16 16 C H5 H 1 5.68 0.01 . 1 . . . . 16 C H5 . 11014 1 204 . 1 1 16 16 C H6 H 1 7.76 0.01 . 1 . . . . 16 C H6 . 11014 1 205 . 1 1 16 16 C C6 C 13 142.53 0.05 . 1 . . . . 16 C C6 . 11014 1 206 . 1 1 16 16 C H1' H 1 5.82 0.01 . 1 . . . . 16 C H1' . 11014 1 207 . 1 1 16 16 C H2' H 1 4.01 0.01 . 1 . . . . 16 C H2' . 11014 1 208 . 1 1 16 16 C H3' H 1 4.22 0.01 . 1 . . . . 16 C H3' . 11014 1 209 . 1 1 16 16 C C1' C 13 92.65 0.05 . 1 . . . . 16 C C1' . 11014 1 210 . 1 1 16 16 C C2' C 13 77.42 0.05 . 1 . . . . 16 C C2' . 11014 1 211 . 1 1 16 16 C C3' C 13 69.92 0.05 . 1 . . . . 16 C C3' . 11014 1 212 . 2 2 1 1 G H1 H 1 13.15 0.01 . 1 . . . . 17 G H1 . 11014 1 213 . 2 2 1 1 G H8 H 1 8.14 0.01 . 1 . . . . 17 G H8 . 11014 1 214 . 2 2 1 1 G C8 C 13 139.90 0.05 . 1 . . . . 17 G C8 . 11014 1 215 . 2 2 1 1 G H1' H 1 5.67 0.01 . 1 . . . . 17 G H1' . 11014 1 216 . 2 2 1 1 G H2' H 1 4.83 0.01 . 1 . . . . 17 G H2' . 11014 1 217 . 2 2 1 1 G H4' H 1 4.50 0.01 . 1 . . . . 17 G H4' . 11014 1 218 . 2 2 1 1 G H5' H 1 4.40 0.01 . 2 . . . . 17 G H5' . 11014 1 219 . 2 2 1 1 G H5'' H 1 4.22 0.01 . 2 . . . . 17 G H5'' . 11014 1 220 . 2 2 1 1 G C1' C 13 91.9 0.05 . 1 . . . . 17 G C1' . 11014 1 221 . 2 2 1 1 G C4' C 13 83.62 0.05 . 1 . . . . 17 G C4' . 11014 1 222 . 2 2 1 1 G C5' C 13 66.14 0.05 . 1 . . . . 17 G C5' . 11014 1 223 . 2 2 2 2 C H5 H 1 5.46 0.01 . 1 . . . . 18 C H5 . 11014 1 224 . 2 2 2 2 C H6 H 1 7.86 0.01 . 1 . . . . 18 C H6 . 11014 1 225 . 2 2 2 2 C C6 C 13 142.50 0.05 . 1 . . . . 18 C C6 . 11014 1 226 . 2 2 2 2 C H1' H 1 5.62 0.01 . 1 . . . . 18 C H1' . 11014 1 227 . 2 2 2 2 C H2' H 1 4.55 0.01 . 1 . . . . 18 C H2' . 11014 1 228 . 2 2 2 2 C H3' H 1 4.50 0.01 . 1 . . . . 18 C H3' . 11014 1 229 . 2 2 2 2 C H4' H 1 4.51 0.01 . 1 . . . . 18 C H4' . 11014 1 230 . 2 2 2 2 C H5' H 1 4.55 0.01 . 2 . . . . 18 C H5' . 11014 1 231 . 2 2 2 2 C H5'' H 1 4.23 0.01 . 2 . . . . 18 C H5'' . 11014 1 232 . 2 2 2 2 C C1' C 13 94.36 0.05 . 1 . . . . 18 C C1' . 11014 1 233 . 2 2 2 2 C C2' C 13 75.25 0.05 . 1 . . . . 18 C C2' . 11014 1 234 . 2 2 2 2 C C3' C 13 72.50 0.05 . 1 . . . . 18 C C3' . 11014 1 235 . 2 2 2 2 C C4' C 13 82.24 0.05 . 1 . . . . 18 C C4' . 11014 1 236 . 2 2 2 2 C C5' C 13 65.26 0.05 . 1 . . . . 18 C C5' . 11014 1 237 . 2 2 3 3 U H3 H 1 14.0 0.01 . 1 . . . . 19 U H3 . 11014 1 238 . 2 2 3 3 U H5 H 1 5.51 0.01 . 1 . . . . 19 U H5 . 11014 1 239 . 2 2 3 3 U H6 H 1 7.83 0.01 . 1 . . . . 19 U H6 . 11014 1 240 . 2 2 3 3 U C6 C 13 141.9 0.05 . 1 . . . . 19 U C6 . 11014 1 241 . 2 2 3 3 U H1' H 1 5.55 0.01 . 1 . . . . 19 U H1' . 11014 1 242 . 2 2 3 3 U H2' H 1 4.36 0.01 . 1 . . . . 19 U H2' . 11014 1 243 . 2 2 3 3 U H3' H 1 4.59 0.01 . 1 . . . . 19 U H3' . 11014 1 244 . 2 2 3 3 U H4' H 1 4.45 0.01 . 1 . . . . 19 U H4' . 11014 1 245 . 2 2 3 3 U H5' H 1 4.50 0.01 . 2 . . . . 19 U H5' . 11014 1 246 . 2 2 3 3 U H5'' H 1 4.13 0.01 . 2 . . . . 19 U H5'' . 11014 1 247 . 2 2 3 3 U C1' C 13 93.97 0.05 . 1 . . . . 19 U C1' . 11014 1 248 . 2 2 3 3 U C2' C 13 75.25 0.05 . 1 . . . . 19 U C2' . 11014 1 249 . 2 2 3 3 U C3' C 13 72.81 0.05 . 1 . . . . 19 U C3' . 11014 1 250 . 2 2 3 3 U C4' C 13 81.99 0.05 . 1 . . . . 19 U C4' . 11014 1 251 . 2 2 3 3 U C5' C 13 64.51 0.05 . 1 . . . . 19 U C5' . 11014 1 252 . 2 2 4 4 G H1 H 1 12.45 0.01 . 1 . . . . 20 G H1 . 11014 1 253 . 2 2 4 4 G H8 H 1 7.68 0.01 . 1 . . . . 20 G H8 . 11014 1 254 . 2 2 4 4 G C8 C 13 137.70 0.05 . 1 . . . . 20 G C8 . 11014 1 255 . 2 2 4 4 G H1' H 1 5.68 0.01 . 1 . . . . 20 G H1' . 11014 1 256 . 2 2 4 4 G H2' H 1 3.256 0.01 . 1 . . . . 20 G H2' . 11014 1 257 . 2 2 4 4 G H3' H 1 4.90 0.01 . 1 . . . . 20 G H3' . 11014 1 258 . 2 2 4 4 G H4' H 1 4.32 0.01 . 1 . . . . 20 G H4' . 11014 1 259 . 2 2 4 4 G H5' H 1 4.63 0.01 . 2 . . . . 20 G H5' . 11014 1 260 . 2 2 4 4 G H5'' H 1 4.16 0.01 . 2 . . . . 20 G H5'' . 11014 1 261 . 2 2 4 4 G C1' C 13 92.71 0.05 . 1 . . . . 20 G C1' . 11014 1 262 . 2 2 4 4 G C2' C 13 76.12 0.05 . 1 . . . . 20 G C2' . 11014 1 263 . 2 2 4 4 G C3' C 13 72.63 0.05 . 1 . . . . 20 G C3' . 11014 1 264 . 2 2 4 4 G C4' C 13 81.99 0.05 . 1 . . . . 20 G C4' . 11014 1 265 . 2 2 4 4 G C5' C 13 64.26 0.05 . 1 . . . . 20 G C5' . 11014 1 266 . 2 2 5 5 G H1 H 1 13.51 0.01 . 1 . . . . 21 G H1 . 11014 1 267 . 2 2 5 5 G H8 H 1 8.07 0.01 . 1 . . . . 21 G H8 . 11014 1 268 . 2 2 5 5 G C8 C 13 140.9 0.05 . 1 . . . . 21 G C8 . 11014 1 269 . 2 2 5 5 G H1' H 1 6.11 0.01 . 1 . . . . 21 G H1' . 11014 1 270 . 2 2 5 5 G H2' H 1 4.68 0.01 . 1 . . . . 21 G H2' . 11014 1 271 . 2 2 5 5 G H3' H 1 4.94 0.01 . 1 . . . . 21 G H3' . 11014 1 272 . 2 2 5 5 G H4' H 1 4.42 0.01 . 1 . . . . 21 G H4' . 11014 1 273 . 2 2 5 5 G H5' H 1 4.55 0.01 . 2 . . . . 21 G H5' . 11014 1 274 . 2 2 5 5 G H5'' H 1 4.16 0.01 . 2 . . . . 21 G H5'' . 11014 1 275 . 2 2 5 5 G C1' C 13 92.13 0.05 . 1 . . . . 21 G C1' . 11014 1 276 . 2 2 5 5 G C2' C 13 76.50 0.05 . 1 . . . . 21 G C2' . 11014 1 277 . 2 2 5 5 G C3' C 13 72.63 0.05 . 1 . . . . 21 G C3' . 11014 1 278 . 2 2 5 5 G C4' C 13 83.37 0.05 . 1 . . . . 21 G C4' . 11014 1 279 . 2 2 5 5 G C5' C 13 64.76 0.05 . 1 . . . . 21 G C5' . 11014 1 280 . 2 2 6 6 U H3 H 1 13.68 0.01 . 1 . . . . 22 U H3 . 11014 1 281 . 2 2 6 6 U H5 H 1 5.73 0.01 . 1 . . . . 22 U H5 . 11014 1 282 . 2 2 6 6 U H6 H 1 8.46 0.01 . 1 . . . . 22 U H6 . 11014 1 283 . 2 2 6 6 U C6 C 13 144.6 0.05 . 1 . . . . 22 U C6 . 11014 1 284 . 2 2 6 6 U H1' H 1 5.67 0.01 . 1 . . . . 22 U H1' . 11014 1 285 . 2 2 6 6 U H2' H 1 4.58 0.01 . 1 . . . . 22 U H2' . 11014 1 286 . 2 2 6 6 U H3' H 1 4.71 0.01 . 1 . . . . 22 U H3' . 11014 1 287 . 2 2 6 6 U H4' H 1 4.52 0.01 . 1 . . . . 22 U H4' . 11014 1 288 . 2 2 6 6 U H5' H 1 4.72 0.01 . 2 . . . . 22 U H5' . 11014 1 289 . 2 2 6 6 U H5'' H 1 4.17 0.01 . 2 . . . . 22 U H5'' . 11014 1 290 . 2 2 6 6 U C1' C 13 94.65 0.05 . 1 . . . . 22 U C1' . 11014 1 291 . 2 2 6 6 U C2' C 13 75.00 0.05 . 1 . . . . 22 U C2' . 11014 1 292 . 2 2 6 6 U C3' C 13 72.63 0.05 . 1 . . . . 22 U C3' . 11014 1 293 . 2 2 6 6 U C4' C 13 83.12 0.05 . 1 . . . . 22 U C4' . 11014 1 294 . 2 2 6 6 U C5' C 13 64.13 0.05 . 1 . . . . 22 U C5' . 11014 1 295 . 2 2 7 7 C H5 H 1 5.67 0.01 . 1 . . . . 23 C H5 . 11014 1 296 . 2 2 7 7 C H6 H 1 8.24 0.01 . 1 . . . . 23 C H6 . 11014 1 297 . 2 2 7 7 C C6 C 13 143.20 0.05 . 1 . . . . 23 C C6 . 11014 1 298 . 2 2 7 7 C H1' H 1 5.72 0.01 . 1 . . . . 23 C H1' . 11014 1 299 . 2 2 7 7 C H2' H 1 4.16 0.01 . 1 . . . . 23 C H2' . 11014 1 300 . 2 2 7 7 C H3' H 1 4.71 0.01 . 1 . . . . 23 C H3' . 11014 1 301 . 2 2 7 7 C H4' H 1 4.48 0.01 . 1 . . . . 23 C H4' . 11014 1 302 . 2 2 7 7 C H5' H 1 4.64 0.01 . 2 . . . . 23 C H5' . 11014 1 303 . 2 2 7 7 C H5'' H 1 4.19 0.01 . 2 . . . . 23 C H5'' . 11014 1 304 . 2 2 7 7 C C1' C 13 93.97 0.05 . 1 . . . . 23 C C1' . 11014 1 305 . 2 2 7 7 C C2' C 13 75.47 0.05 . 1 . . . . 23 C C2' . 11014 1 306 . 2 2 7 7 C C3' C 13 71.88 0.05 . 1 . . . . 23 C C3' . 11014 1 307 . 2 2 7 7 C C4' C 13 81.99 0.05 . 1 . . . . 23 C C4' . 11014 1 308 . 2 2 7 7 C C5' C 13 70.25 0.05 . 1 . . . . 23 C C5' . 11014 1 309 . 2 2 8 8 C H5 H 1 5.28 0.01 . 1 . . . . 24 C H5 . 11014 1 310 . 2 2 8 8 C H6 H 1 7.94 0.01 . 1 . . . . 24 C H6 . 11014 1 311 . 2 2 8 8 C C6 C 13 142.4 0.05 . 1 . . . . 24 C C6 . 11014 1 312 . 2 2 8 8 C H1' H 1 5.47 0.01 . 1 . . . . 24 C H1' . 11014 1 313 . 2 2 8 8 C H2' H 1 4.07 0.01 . 1 . . . . 24 C H2' . 11014 1 314 . 2 2 8 8 C H3' H 1 4.60 0.01 . 1 . . . . 24 C H3' . 11014 1 315 . 2 2 8 8 C H4' H 1 4.40 0.01 . 1 . . . . 24 C H4' . 11014 1 316 . 2 2 8 8 C H5' H 1 4.48 0.01 . 2 . . . . 24 C H5' . 11014 1 317 . 2 2 8 8 C H5'' H 1 4.04 0.01 . 2 . . . . 24 C H5'' . 11014 1 318 . 2 2 8 8 C C1' C 13 93.34 0.05 . 1 . . . . 24 C C1' . 11014 1 319 . 2 2 8 8 C C2' C 13 75.74 0.05 . 1 . . . . 24 C C2' . 11014 1 320 . 2 2 8 8 C C3' C 13 71.63 0.05 . 1 . . . . 24 C C3' . 11014 1 321 . 2 2 8 8 C C4' C 13 81.74 0.05 . 1 . . . . 24 C C4' . 11014 1 322 . 2 2 8 8 C C5' C 13 65.13 0.05 . 1 . . . . 24 C C5' . 11014 1 323 . 2 2 9 9 C H5 H 1 5.40 0.01 . 1 . . . . 25 C H5 . 11014 1 324 . 2 2 9 9 C H6 H 1 7.76 0.01 . 1 . . . . 25 C H6 . 11014 1 325 . 2 2 9 9 C C6 C 13 140.95 0.05 . 1 . . . . 25 C C6 . 11014 1 326 . 2 2 9 9 C H1' H 1 5.47 0.01 . 1 . . . . 25 C H1' . 11014 1 327 . 2 2 9 9 C H2' H 1 4.35 0.01 . 1 . . . . 25 C H2' . 11014 1 328 . 2 2 9 9 C H3' H 1 4.56 0.01 . 1 . . . . 25 C H3' . 11014 1 329 . 2 2 9 9 C H4' H 1 4.34 0.01 . 1 . . . . 25 C H4' . 11014 1 330 . 2 2 9 9 C H5' H 1 4.39 0.01 . 2 . . . . 25 C H5' . 11014 1 331 . 2 2 9 9 C H5'' H 1 4.09 0.01 . 2 . . . . 25 C H5'' . 11014 1 332 . 2 2 9 9 C C1' C 13 92.99 0.05 . 1 . . . . 25 C C1' . 11014 1 333 . 2 2 9 9 C C2' C 13 75.50 0.05 . 1 . . . . 25 C C2' . 11014 1 334 . 2 2 9 9 C C3' C 13 71.63 0.05 . 1 . . . . 25 C C3' . 11014 1 335 . 2 2 9 9 C C4' C 13 81.49 0.05 . 1 . . . . 25 C C4' . 11014 1 336 . 2 2 9 9 C C5' C 13 64.26 0.05 . 1 . . . . 25 C C5' . 11014 1 337 . 2 2 10 10 A H2 H 1 6.87 0.01 . 1 . . . . 26 A H2 . 11014 1 338 . 2 2 10 10 A H8 H 1 7.73 0.01 . 1 . . . . 26 A H8 . 11014 1 339 . 2 2 10 10 A C8 C 13 139.20 0.05 . 1 . . . . 26 A C8 . 11014 1 340 . 2 2 10 10 A H1' H 1 5.78 0.01 . 1 . . . . 26 A H1' . 11014 1 341 . 2 2 10 10 A H2' H 1 4.47 0.01 . 1 . . . . 26 A H2' . 11014 1 342 . 2 2 10 10 A H3' H 1 4.51 0.01 . 1 . . . . 26 A H3' . 11014 1 343 . 2 2 10 10 A H4' H 1 4.40 0.01 . 1 . . . . 26 A H4' . 11014 1 344 . 2 2 10 10 A H5' H 1 4.43 0.01 . 2 . . . . 26 A H5' . 11014 1 345 . 2 2 10 10 A H5'' H 1 4.09 0.01 . 2 . . . . 26 A H5'' . 11014 1 346 . 2 2 10 10 A C1' C 13 92.27 0.05 . 1 . . . . 26 A C1' . 11014 1 347 . 2 2 10 10 A C2' C 13 76.00 0.05 . 1 . . . . 26 A C2' . 11014 1 348 . 2 2 10 10 A C3' C 13 72.63 0.05 . 1 . . . . 26 A C3' . 11014 1 349 . 2 2 10 10 A C4' C 13 81.49 0.05 . 1 . . . . 26 A C4' . 11014 1 350 . 2 2 10 10 A C5' C 13 65.13 0.05 . 1 . . . . 26 A C5' . 11014 1 351 . 2 2 11 11 G H1 H 1 12.50 0.01 . 1 . . . . 27 G H1 . 11014 1 352 . 2 2 11 11 G H8 H 1 6.64 0.01 . 1 . . . . 27 G H8 . 11014 1 353 . 2 2 11 11 G C8 C 13 136.00 0.05 . 1 . . . . 27 G C8 . 11014 1 354 . 2 2 11 11 G H1' H 1 5.04 0.01 . 1 . . . . 27 G H1' . 11014 1 355 . 2 2 11 11 G H2' H 1 4.47 0.01 . 1 . . . . 27 G H2' . 11014 1 356 . 2 2 11 11 G H3' H 1 4.20 0.01 . 1 . . . . 27 G H3' . 11014 1 357 . 2 2 11 11 G H4' H 1 4.35 0.01 . 1 . . . . 27 G H4' . 11014 1 358 . 2 2 11 11 G H5' H 1 4.24 0.01 . 2 . . . . 27 G H5' . 11014 1 359 . 2 2 11 11 G H5'' H 1 3.93 0.01 . 2 . . . . 27 G H5'' . 11014 1 360 . 2 2 11 11 G C1' C 13 92.59 0.05 . 1 . . . . 27 G C1' . 11014 1 361 . 2 2 11 11 G C2' C 13 75.12 0.05 . 1 . . . . 27 G C2' . 11014 1 362 . 2 2 11 11 G C3' C 13 73.75 0.05 . 1 . . . . 27 G C3' . 11014 1 363 . 2 2 11 11 G C4' C 13 81.99 0.05 . 1 . . . . 27 G C4' . 11014 1 364 . 2 2 11 11 G C5' C 13 69.04 0.05 . 1 . . . . 27 G C5' . 11014 1 365 . 2 2 12 12 A H2 H 1 7.89 0.01 . 1 . . . . 28 A H2 . 11014 1 366 . 2 2 12 12 A H8 H 1 7.72 0.01 . 1 . . . . 28 A H8 . 11014 1 367 . 2 2 12 12 A C8 C 13 139.00 0.05 . 1 . . . . 28 A C8 . 11014 1 368 . 2 2 12 12 A H1' H 1 5.84 0.01 . 1 . . . . 28 A H1' . 11014 1 369 . 2 2 12 12 A H2' H 1 4.70 0.01 . 1 . . . . 28 A H2' . 11014 1 370 . 2 2 12 12 A H3' H 1 4.42 0.01 . 1 . . . . 28 A H3' . 11014 1 371 . 2 2 12 12 A H4' H 1 4.46 0.01 . 1 . . . . 28 A H4' . 11014 1 372 . 2 2 12 12 A C1' C 13 92.33 0.05 . 1 . . . . 28 A C1' . 11014 1 373 . 2 2 12 12 A C2' C 13 75.50 0.05 . 1 . . . . 28 A C2' . 11014 1 374 . 2 2 12 12 A C3' C 13 72.75 0.05 . 1 . . . . 28 A C3' . 11014 1 375 . 2 2 12 12 A C4' C 13 81.74 0.05 . 1 . . . . 28 A C4' . 11014 1 376 . 2 2 13 13 C H5 H 1 5.33 0.01 . 1 . . . . 29 C H5 . 11014 1 377 . 2 2 13 13 C H6 H 1 7.34 0.01 . 1 . . . . 29 C H6 . 11014 1 378 . 2 2 13 13 C C6 C 13 140.20 0.05 . 1 . . . . 29 C C6 . 11014 1 379 . 2 2 13 13 C H1' H 1 5.29 0.01 . 1 . . . . 29 C H1' . 11014 1 380 . 2 2 13 13 C H2' H 1 4.27 0.01 . 1 . . . . 29 C H2' . 11014 1 381 . 2 2 13 13 C H3' H 1 4.45 0.01 . 1 . . . . 29 C H3' . 11014 1 382 . 2 2 13 13 C C1' C 13 93.48 0.05 . 1 . . . . 29 C C1' . 11014 1 383 . 2 2 13 13 C C2' C 13 75.22 0.05 . 1 . . . . 29 C C2' . 11014 1 384 . 2 2 13 13 C C3' C 13 72.25 0.05 . 1 . . . . 29 C C3' . 11014 1 385 . 2 2 14 14 A H2 H 1 7.00 0.01 . 1 . . . . 30 A H2 . 11014 1 386 . 2 2 14 14 A H8 H 1 8.04 0.01 . 1 . . . . 30 A H8 . 11014 1 387 . 2 2 14 14 A C8 C 13 139.90 0.05 . 1 . . . . 30 A C8 . 11014 1 388 . 2 2 14 14 A H1' H 1 5.87 0.01 . 1 . . . . 30 A H1' . 11014 1 389 . 2 2 14 14 A H2' H 1 4.57 0.01 . 1 . . . . 30 A H2' . 11014 1 390 . 2 2 14 14 A H3' H 1 4.79 0.01 . 1 . . . . 30 A H3' . 11014 1 391 . 2 2 14 14 A H4' H 1 4.45 0.01 . 1 . . . . 30 A H4' . 11014 1 392 . 2 2 14 14 A C1' C 13 92.62 0.05 . 1 . . . . 30 A C1' . 11014 1 393 . 2 2 14 14 A C2' C 13 75.63 0.05 . 1 . . . . 30 A C2' . 11014 1 394 . 2 2 14 14 A C3' C 13 72.25 0.05 . 1 . . . . 30 A C3' . 11014 1 395 . 2 2 14 14 A C4' C 13 81.87 0.05 . 1 . . . . 30 A C4' . 11014 1 396 . 2 2 15 15 G H1 H 1 13.49 0.01 . 1 . . . . 31 G H1 . 11014 1 397 . 2 2 15 15 G H8 H 1 7.20 0.01 . 1 . . . . 31 G H8 . 11014 1 398 . 2 2 15 15 G C8 C 13 136.10 0.05 . 1 . . . . 31 G C8 . 11014 1 399 . 2 2 15 15 G H1' H 1 5.54 0.01 . 1 . . . . 31 G H1' . 11014 1 400 . 2 2 15 15 G H2' H 1 4.28 0.01 . 1 . . . . 31 G H2' . 11014 1 401 . 2 2 15 15 G H3' H 1 4.45 0.01 . 1 . . . . 31 G H3' . 11014 1 402 . 2 2 15 15 G H4' H 1 4.40 0.01 . 1 . . . . 31 G H4' . 11014 1 403 . 2 2 15 15 G C1' C 13 92.53 0.05 . 1 . . . . 31 G C1' . 11014 1 404 . 2 2 15 15 G C2' C 13 75.46 0.05 . 1 . . . . 31 G C2' . 11014 1 405 . 2 2 15 15 G C3' C 13 72.38 0.05 . 1 . . . . 31 G C3' . 11014 1 406 . 2 2 15 15 G C4' C 13 81.62 0.05 . 1 . . . . 31 G C4' . 11014 1 407 . 2 2 16 16 C H5 H 1 5.17 0.01 . 1 . . . . 32 C H5 . 11014 1 408 . 2 2 16 16 C H6 H 1 7.38 0.01 . 1 . . . . 32 C H6 . 11014 1 409 . 2 2 16 16 C C6 C 13 141.60 0.05 . 1 . . . . 32 C C6 . 11014 1 410 . 2 2 16 16 C H1' H 1 5.66 0.01 . 1 . . . . 32 C H1' . 11014 1 411 . 2 2 16 16 C H2' H 1 3.96 0.01 . 1 . . . . 32 C H2' . 11014 1 412 . 2 2 16 16 C H3' H 1 4.10 0.01 . 1 . . . . 32 C H3' . 11014 1 413 . 2 2 16 16 C H4' H 1 4.14 0.01 . 1 . . . . 32 C H4' . 11014 1 414 . 2 2 16 16 C H5' H 1 4.44 0.01 . 2 . . . . 32 C H5' . 11014 1 415 . 2 2 16 16 C H5'' H 1 3.99 0.01 . 2 . . . . 32 C H5'' . 11014 1 416 . 2 2 16 16 C C1' C 13 92.84 0.05 . 1 . . . . 32 C C1' . 11014 1 417 . 2 2 16 16 C C2' C 13 77.49 0.05 . 1 . . . . 32 C C2' . 11014 1 418 . 2 2 16 16 C C3' C 13 69.50 0.05 . 1 . . . . 32 C C3' . 11014 1 419 . 2 2 16 16 C C4' C 13 83.24 0.05 . 1 . . . . 32 C C4' . 11014 1 420 . 2 2 16 16 C C5' C 13 65.01 0.05 . 1 . . . . 32 C C5' . 11014 1 stop_ save_