data_16714 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16714 _Entry.Title ; Structure of a human Xist RNA A-repeat AUCG tetraloop hairpin essential for X-inactivation ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-02-09 _Entry.Accession_date 2010-02-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Malgorzata Duszczyk . M. . 16714 2 Michael Sattler . . . 16714 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Sattler Group, Helmholtz Zentrum Muenchen & Technische Universitaet Muenchen' . 16714 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 16714 coupling_constants 1 16714 RDCs 1 16714 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 104 16714 '15N chemical shifts' 45 16714 '1H chemical shifts' 120 16714 '31P chemical shifts' 13 16714 'coupling constants' 42 16714 'residual dipolar couplings' 29 16714 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 . . 2014-05-16 2010-02-09 update BMRB 'update entry citation' 16714 1 . . 2011-08-17 2010-02-09 original author 'original release' 16714 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2Y95 'BMRB Entry Tracking System' 16714 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16714 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21779925 _Citation.Full_citation . _Citation.Title 'H, 13C, 15N and P chemical shift assignments of a human Xist RNA A-repeat tetraloop hairpin essential for X-chromosome inactivation.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 6 _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 75 _Citation.Page_last 77 _Citation.Year 2012 _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 Malgorzata Duszczyk . M. . 16714 1 2 Michael Sattler . . . 16714 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 16714 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'The Xist RNA A-repeat comprises a novel AUCG tetraloop fold and a platform for multimerization' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'PLoS Biol' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Malgorzata Duszczyk . M. . 16714 2 2 Anton Wutz . . . 16714 2 3 Vladimir Rybin . . . 16714 2 4 Michael Sattler . . . 16714 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID A-repeats 16714 2 NMR 16714 2 X-Inactivation 16714 2 'Xist RNA' 16714 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16714 _Assembly.ID 1 _Assembly.Name 'AUCG tetraloop hairpin' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 4475.8 _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 'AUCG tetraloop hairpin' 1 $entity A . yes native no no . . . 16714 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16714 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'AUCG tetraloop hairpin' _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 GGCGCAUCGGCGCC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _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 'hairpin 1 from the 6th human A-repeat corresponding to nucleotides 609-622 in M97168.1 GenBank entry. The third G-C base-pair is replaced by C-G to facilitate chemical shift assignments and the closing G-U base pair is replaced by G-C' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes GB M97168.1 . XIST . . . . . . . . . . . . . . 16714 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Essential for initiation of X-Chromosome Inactivation in female mammals' 16714 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 16714 1 2 . G . 16714 1 3 . C . 16714 1 4 . G . 16714 1 5 . C . 16714 1 6 . A . 16714 1 7 . U . 16714 1 8 . C . 16714 1 9 . G . 16714 1 10 . G . 16714 1 11 . C . 16714 1 12 . G . 16714 1 13 . C . 16714 1 14 . C . 16714 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 16714 1 . G 2 2 16714 1 . C 3 3 16714 1 . G 4 4 16714 1 . C 5 5 16714 1 . A 6 6 16714 1 . U 7 7 16714 1 . C 8 8 16714 1 . G 9 9 16714 1 . G 10 10 16714 1 . C 11 11 16714 1 . G 12 12 16714 1 . C 13 13 16714 1 . C 14 14 16714 1 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 16714 _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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . XIST . . . . 16714 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 16714 _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 $entity . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'In vitro transcription using T7 RNA polymerase from a DNA template' . . 16714 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16714 _Sample.ID 1 _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 'Xist RNA A-repeat AUCG tetraloop hairpin' 'natural abundance' . . 1 $entity . . 1.0 . . mM . . . . 16714 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 16714 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16714 1 4 EDTA 'natural abundance' . . . . . . 0.02 . . mM . . . . 16714 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16714 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16714 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16714 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16714 _Sample.ID 2 _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 'Xist RNA A-repeat AUCG tetraloop hairpin' 'natural abundance' . . 1 $entity . . 1.2 . . mM . . . . 16714 2 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 16714 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16714 2 4 EDTA 'natural abundance' . . . . . . 0.02 . . mM . . . . 16714 2 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16714 2 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16714 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16714 _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 'Xist RNA A-repeat AUCG tetraloop hairpin' '[U-98% 13C; U-98% 15N]' . . 1 $entity . . . 0.8 1.2 mM . . . . 16714 3 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 16714 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16714 3 4 EDTA 'natural abundance' . . . . . . 0.02 . . mM . . . . 16714 3 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16714 3 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16714 3 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16714 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 16714 _Sample.ID 4 _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 'Xist RNA A-repeat AUCG tetraloop hairpin' '[U-98% 13C; U-98% 15N]' . . 1 $entity . . . 0.8 1.2 mM . . . . 16714 4 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 16714 4 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16714 4 4 EDTA 'natural abundance' . . . . . . 0.02 . . mM . . . . 16714 4 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16714 4 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16714 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 16714 _Sample.ID 5 _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 'Xist RNA A-repeat AUCG tetraloop hairpin' 'natural abundance' . . 1 $entity . . 1.2 . . mM . . . . 16714 5 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 16714 5 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16714 5 4 EDTA 'natural abundance' . . . . . . 0.02 . . mM . . . . 16714 5 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16714 5 6 'filamentous bacteriophage Pf1' 'natural abundance' . . . . . . 18 . . mg/ml . . . . 16714 5 7 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16714 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 16714 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'sample 50% isotope labeled, 50% unlabeled' _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 'Xist RNA A-repeat AUCG tetraloop hairpin' '[U-98% 13C; U-98% 15N]' . . 1 $entity . . 0.4 . . mM . . . . 16714 6 2 'Xist RNA A-repeat AUCG tetraloop hairpin' 'natural abundance' . . 1 $entity . . 0.4 . . mM . . . . 16714 6 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 16714 6 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16714 6 5 EDTA 'natural abundance' . . . . . . 0.02 . . % . . . . 16714 6 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . mM . . . . 16714 6 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16714 6 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16714 6 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 16714 _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 pH 6.0 . pH 16714 1 pressure 1 . atm 16714 1 temperature 278 . K 16714 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 16714 _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 pH 6.0 . pH 16714 2 pressure 1 . atm 16714 2 temperature 298 . K 16714 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16714 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 16714 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16714 1 'peak picking' 16714 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16714 _Software.ID 2 _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' . . 16714 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16714 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 16714 _Software.ID 3 _Software.Name ARIA _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 16714 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16714 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 16714 _Software.ID 4 _Software.Name AMBER _Software.Version 9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 16714 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16714 4 stop_ save_ save_NUChemiCS _Software.Sf_category software _Software.Sf_framecode NUChemiCS _Software.Entry_ID 16714 _Software.ID 5 _Software.Name NUChemiCS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Wijmenga, Kruithof, Hilbers' . . 16714 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 16714 5 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 16714 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16714 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 16714 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 16714 _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 DRX . 900 cryoprobe . . 16714 1 2 spectrometer_2 Bruker DRX . 800 cryoprobe . . 16714 1 3 spectrometer_3 Bruker DRX . 600 cryoprobe . . 16714 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 16714 _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 with watergate and waterflipback' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16714 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16714 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16714 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16714 1 5 HNN-COSY no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16714 1 6 HNN-COSY no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16714 1 7 'HNN-COSY long-range' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16714 1 8 'HNN-COSY with adiabatic refocusing' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16714 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16714 1 10 '2D 1H-13C HMQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16714 1 11 '3D 1H-13C NOESY-HMQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16714 1 12 '3D HCCH-COSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16714 1 13 '3D HCCH-TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16714 1 14 '3D HCN' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16714 1 15 '3D HCP' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16714 1 16 '2D 1H-13C HC-TROSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16714 1 17 '2D 1H-13C HC-TROSY' no . . . . . . . . . . 5 $sample_5 anisotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16714 1 18 '3D HCCH-E.COSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16714 1 19 '3D forward directed HCCH-E.COSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16714 1 20 '3D HCP spin-echo-diff' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16714 1 21 '2D 1H-13C selective HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16714 1 22 'TROSY relayed HCCH-COSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16714 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 16714 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'H2O dataset' 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 H 1 water protons . . . . ppm 5.017 internal direct 1.000000000 . . . . . temperature . . . 16714 1 N 15 water protons . . . . ppm 5.017 internal indirect 0.101329118 . . . . . temperature . . . 16714 1 stop_ save_ save_chemical_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_2 _Chem_shift_reference.Entry_ID 16714 _Chem_shift_reference.ID 2 _Chem_shift_reference.Details 'D2O dataset' 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 water protons . . . . ppm 4.785 internal indirect 0.251449530 . . . . . temperature . . . 16714 2 H 1 water protons . . . . ppm 4.785 internal direct 1.000000000 . . . . . temperature . . . 16714 2 N 15 water protons . . . . ppm 4.785 internal indirect 0.101329118 . . . . . temperature . . . 16714 2 P 31 water protons . . . . ppm 4.785 internal indirect 0.404808636 . . . . . temperature . . . 16714 2 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 16714 _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 1 '2D 1H-1H NOESY with watergate and waterflipback' . . . 16714 1 4 '2D 1H-15N HSQC' . . . 16714 1 5 HNN-COSY . . . 16714 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 2 2 G H1 H 1 13.47 0.02 . 1 . . . . 2 G H1 . 16714 1 2 . 1 1 2 2 G N1 N 15 148.6 0.1 . 1 . . . . 2 G N1 . 16714 1 3 . 1 1 3 3 C H41 H 1 8.60 0.02 . 2 . . . . 3 C H41 . 16714 1 4 . 1 1 3 3 C H42 H 1 6.71 0.02 . 2 . . . . 3 C H42 . 16714 1 5 . 1 1 3 3 C N3 N 15 196.5 0.1 . 1 . . . . 3 C N3 . 16714 1 6 . 1 1 3 3 C N4 N 15 99.2 0.1 . 1 . . . . 3 C N4 . 16714 1 7 . 1 1 4 4 G H1 H 1 13.00 0.02 . 1 . . . . 4 G H1 . 16714 1 8 . 1 1 4 4 G N1 N 15 147.6 0.1 . 1 . . . . 4 G N1 . 16714 1 9 . 1 1 5 5 C H41 H 1 7.93 0.02 . 2 . . . . 5 C H41 . 16714 1 10 . 1 1 5 5 C H42 H 1 6.83 0.02 . 2 . . . . 5 C H42 . 16714 1 11 . 1 1 5 5 C N3 N 15 195.6 0.1 . 1 . . . . 5 C N3 . 16714 1 12 . 1 1 5 5 C N4 N 15 98.2 0.1 . 1 . . . . 5 C N4 . 16714 1 13 . 1 1 6 6 A H62 H 1 6.72 0.02 . 2 . . . . 6 A H62 . 16714 1 14 . 1 1 6 6 A N6 N 15 80.5 0.1 . 1 . . . . 6 A N6 . 16714 1 15 . 1 1 8 8 C H41 H 1 7.23 0.02 . 2 . . . . 8 C H41 . 16714 1 16 . 1 1 8 8 C H42 H 1 6.78 0.02 . 2 . . . . 8 C H42 . 16714 1 17 . 1 1 8 8 C N4 N 15 95.0 0.1 . 1 . . . . 8 C N4 . 16714 1 18 . 1 1 10 10 G H1 H 1 12.74 0.02 . 1 . . . . 10 G H1 . 16714 1 19 . 1 1 10 10 G H22 H 1 6.54 0.02 . 2 . . . . 10 G H22 . 16714 1 20 . 1 1 10 10 G N1 N 15 148.0 0.1 . 1 . . . . 10 G N1 . 16714 1 21 . 1 1 10 10 G N2 N 15 73.5 0.1 . 1 . . . . 10 G N2 . 16714 1 22 . 1 1 11 11 C H41 H 1 8.60 0.02 . 2 . . . . 11 C H41 . 16714 1 23 . 1 1 11 11 C H42 H 1 6.69 0.02 . 2 . . . . 11 C H42 . 16714 1 24 . 1 1 11 11 C N3 N 15 197.0 0.1 . 1 . . . . 11 C N3 . 16714 1 25 . 1 1 11 11 C N4 N 15 98.0 0.1 . 1 . . . . 11 C N4 . 16714 1 26 . 1 1 12 12 G H1 H 1 13.05 0.02 . 1 . . . . 12 G H1 . 16714 1 27 . 1 1 12 12 G N1 N 15 147.8 0.1 . 1 . . . . 12 G N1 . 16714 1 28 . 1 1 13 13 C H41 H 1 8.64 0.02 . 2 . . . . 13 C H41 . 16714 1 29 . 1 1 13 13 C H42 H 1 6.98 0.02 . 2 . . . . 13 C H42 . 16714 1 30 . 1 1 13 13 C N3 N 15 197.4 0.1 . 1 . . . . 13 C N3 . 16714 1 31 . 1 1 13 13 C N4 N 15 100.0 0.1 . 1 . . . . 13 C N4 . 16714 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 16714 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_2 _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' . . . 16714 2 3 '2D 1H-1H TOCSY' . . . 16714 2 7 'HNN-COSY long-range' . . . 16714 2 8 'HNN-COSY with adiabatic refocusing' . . . 16714 2 11 '3D 1H-13C NOESY-HMQC' . . . 16714 2 12 '3D HCCH-COSY' . . . 16714 2 14 '3D HCN' . . . 16714 2 15 '3D HCP' . . . 16714 2 22 'TROSY relayed HCCH-COSY' . . . 16714 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 . 1 1 1 1 G H1' H 1 5.66 0.02 . 1 . . . . 1 G H1' . 16714 2 2 . 1 1 1 1 G H2' H 1 4.57 0.02 . 1 . . . . 1 G H2' . 16714 2 3 . 1 1 1 1 G H3' H 1 4.65 0.02 . 1 . . . . 1 G H3' . 16714 2 4 . 1 1 1 1 G H4' H 1 4.51 0.02 . 1 . . . . 1 G H4' . 16714 2 5 . 1 1 1 1 G H8 H 1 8.15 0.02 . 1 . . . . 1 G H8 . 16714 2 6 . 1 1 1 1 G C1' C 13 92.6 0.2 . 1 . . . . 1 G C1' . 16714 2 7 . 1 1 1 1 G C2' C 13 75.2 0.2 . 1 . . . . 1 G C2' . 16714 2 8 . 1 1 1 1 G C3' C 13 72.9 0.2 . 1 . . . . 1 G C3' . 16714 2 9 . 1 1 1 1 G C4' C 13 81.9 0.2 . 1 . . . . 1 G C4' . 16714 2 10 . 1 1 1 1 G C8 C 13 139.7 0.2 . 1 . . . . 1 G C8 . 16714 2 11 . 1 1 1 1 G N9 N 15 169.1 0.1 . 1 . . . . 1 G N9 . 16714 2 12 . 1 1 2 2 G H1' H 1 5.90 0.02 . 1 . . . . 2 G H1' . 16714 2 13 . 1 1 2 2 G H2' H 1 4.54 0.02 . 1 . . . . 2 G H2' . 16714 2 14 . 1 1 2 2 G H3' H 1 4.68 0.02 . 1 . . . . 2 G H3' . 16714 2 15 . 1 1 2 2 G H4' H 1 4.48 0.02 . 1 . . . . 2 G H4' . 16714 2 16 . 1 1 2 2 G H5' H 1 4.61 0.02 . 2 . . . . 2 G H5' . 16714 2 17 . 1 1 2 2 G H5'' H 1 4.20 0.02 . 2 . . . . 2 G H5'' . 16714 2 18 . 1 1 2 2 G H8 H 1 7.65 0.02 . 1 . . . . 2 G H8 . 16714 2 19 . 1 1 2 2 G C1' C 13 93.1 0.2 . 1 . . . . 2 G C1' . 16714 2 20 . 1 1 2 2 G C2' C 13 75.6 0.2 . 1 . . . . 2 G C2' . 16714 2 21 . 1 1 2 2 G C3' C 13 72.5 0.2 . 1 . . . . 2 G C3' . 16714 2 22 . 1 1 2 2 G C4' C 13 82.6 0.2 . 1 . . . . 2 G C4' . 16714 2 23 . 1 1 2 2 G C5' C 13 64.7 0.2 . 1 . . . . 2 G C5' . 16714 2 24 . 1 1 2 2 G C8 C 13 136.7 0.2 . 1 . . . . 2 G C8 . 16714 2 25 . 1 1 2 2 G N1 N 15 147.1 0.1 . 1 . . . . 2 G N1 . 16714 2 26 . 1 1 2 2 G N7 N 15 232.0 0.1 . 1 . . . . 2 G N7 . 16714 2 27 . 1 1 2 2 G N9 N 15 169.5 0.1 . 1 . . . . 2 G N9 . 16714 2 28 . 1 1 2 2 G P P 31 -4.2 0.1 . 1 . . . . 2 G P . 16714 2 29 . 1 1 3 3 C H1' H 1 5.56 0.02 . 1 . . . . 3 C H1' . 16714 2 30 . 1 1 3 3 C H2' H 1 4.53 0.02 . 1 . . . . 3 C H2' . 16714 2 31 . 1 1 3 3 C H3' H 1 4.55 0.02 . 1 . . . . 3 C H3' . 16714 2 32 . 1 1 3 3 C H4' H 1 4.46 0.02 . 1 . . . . 3 C H4' . 16714 2 33 . 1 1 3 3 C H5 H 1 5.27 0.02 . 1 . . . . 3 C H5 . 16714 2 34 . 1 1 3 3 C H5' H 1 4.59 0.02 . 2 . . . . 3 C H5' . 16714 2 35 . 1 1 3 3 C H5'' H 1 4.11 0.02 . 2 . . . . 3 C H5'' . 16714 2 36 . 1 1 3 3 C H6 H 1 7.69 0.02 . 1 . . . . 3 C H6 . 16714 2 37 . 1 1 3 3 C C1' C 13 93.6 0.2 . 1 . . . . 3 C C1' . 16714 2 38 . 1 1 3 3 C C2' C 13 75.6 0.2 . 1 . . . . 3 C C2' . 16714 2 39 . 1 1 3 3 C C3' C 13 72.0 0.2 . 1 . . . . 3 C C3' . 16714 2 40 . 1 1 3 3 C C4' C 13 81.8 0.2 . 1 . . . . 3 C C4' . 16714 2 41 . 1 1 3 3 C C5 C 13 97.4 0.2 . 1 . . . . 3 C C5 . 16714 2 42 . 1 1 3 3 C C5' C 13 64.2 0.2 . 1 . . . . 3 C C5' . 16714 2 43 . 1 1 3 3 C C6 C 13 140.4 0.2 . 1 . . . . 3 C C6 . 16714 2 44 . 1 1 3 3 C N1 N 15 150.2 0.1 . 1 . . . . 3 C N1 . 16714 2 45 . 1 1 3 3 C N3 N 15 196.7 0.1 . 1 . . . . 3 C N3 . 16714 2 46 . 1 1 3 3 C P P 31 -3.86 0.1 . 1 . . . . 3 C P . 16714 2 47 . 1 1 4 4 G H1' H 1 5.76 0.02 . 1 . . . . 4 G H1' . 16714 2 48 . 1 1 4 4 G H2' H 1 4.49 0.02 . 1 . . . . 4 G H2' . 16714 2 49 . 1 1 4 4 G H3' H 1 4.56 0.02 . 1 . . . . 4 G H3' . 16714 2 50 . 1 1 4 4 G H4' H 1 4.48 0.02 . 1 . . . . 4 G H4' . 16714 2 51 . 1 1 4 4 G H5' H 1 4.54 0.02 . 2 . . . . 4 G H5' . 16714 2 52 . 1 1 4 4 G H5'' H 1 4.14 0.02 . 2 . . . . 4 G H5'' . 16714 2 53 . 1 1 4 4 G H8 H 1 7.58 0.02 . 1 . . . . 4 G H8 . 16714 2 54 . 1 1 4 4 G C1' C 13 92.7 0.2 . 1 . . . . 4 G C1' . 16714 2 55 . 1 1 4 4 G C2' C 13 75.4 0.2 . 1 . . . . 4 G C2' . 16714 2 56 . 1 1 4 4 G C3' C 13 72.7 0.2 . 1 . . . . 4 G C3' . 16714 2 57 . 1 1 4 4 G C4 C 13 151.3 0.2 . 1 . . . . 4 G C4 . 16714 2 58 . 1 1 4 4 G C4' C 13 82.3 0.2 . 1 . . . . 4 G C4' . 16714 2 59 . 1 1 4 4 G C5 C 13 118.3 0.2 . 1 . . . . 4 G C5 . 16714 2 60 . 1 1 4 4 G C5' C 13 64.9 0.2 . 1 . . . . 4 G C5' . 16714 2 61 . 1 1 4 4 G C6 C 13 160.7 0.2 . 1 . . . . 4 G C6 . 16714 2 62 . 1 1 4 4 G C8 C 13 136.0 0.2 . 1 . . . . 4 G C8 . 16714 2 63 . 1 1 4 4 G N1 N 15 146.7 0.1 . 1 . . . . 4 G N1 . 16714 2 64 . 1 1 4 4 G N7 N 15 235.1 0.1 . 1 . . . . 4 G N7 . 16714 2 65 . 1 1 4 4 G N9 N 15 169.2 0.1 . 1 . . . . 4 G N9 . 16714 2 66 . 1 1 4 4 G P P 31 -4.1 0.1 . 1 . . . . 4 G P . 16714 2 67 . 1 1 5 5 C H1' H 1 5.51 0.02 . 1 . . . . 5 C H1' . 16714 2 68 . 1 1 5 5 C H2' H 1 4.60 0.02 . 1 . . . . 5 C H2' . 16714 2 69 . 1 1 5 5 C H3' H 1 4.38 0.02 . 1 . . . . 5 C H3' . 16714 2 70 . 1 1 5 5 C H4' H 1 4.43 0.02 . 1 . . . . 5 C H4' . 16714 2 71 . 1 1 5 5 C H5 H 1 5.15 0.02 . 1 . . . . 5 C H5 . 16714 2 72 . 1 1 5 5 C H5' H 1 4.51 0.02 . 2 . . . . 5 C H5' . 16714 2 73 . 1 1 5 5 C H5'' H 1 4.10 0.02 . 2 . . . . 5 C H5'' . 16714 2 74 . 1 1 5 5 C H6 H 1 7.44 0.02 . 1 . . . . 5 C H6 . 16714 2 75 . 1 1 5 5 C C1' C 13 93.7 0.2 . 1 . . . . 5 C C1' . 16714 2 76 . 1 1 5 5 C C2' C 13 75.6 0.2 . 1 . . . . 5 C C2' . 16714 2 77 . 1 1 5 5 C C3' C 13 72.8 0.2 . 1 . . . . 5 C C3' . 16714 2 78 . 1 1 5 5 C C4' C 13 82.0 0.2 . 1 . . . . 5 C C4' . 16714 2 79 . 1 1 5 5 C C5 C 13 97.3 0.2 . 1 . . . . 5 C C5 . 16714 2 80 . 1 1 5 5 C C5' C 13 64.9 0.2 . 1 . . . . 5 C C5' . 16714 2 81 . 1 1 5 5 C C6 C 13 140.3 0.2 . 1 . . . . 5 C C6 . 16714 2 82 . 1 1 5 5 C N1 N 15 150.2 0.1 . 1 . . . . 5 C N1 . 16714 2 83 . 1 1 5 5 C N3 N 15 195.8 0.1 . 1 . . . . 5 C N3 . 16714 2 84 . 1 1 5 5 C P P 31 -3.8 0.1 . 1 . . . . 5 C P . 16714 2 85 . 1 1 6 6 A H1' H 1 5.91 0.02 . 1 . . . . 6 A H1' . 16714 2 86 . 1 1 6 6 A H2 H 1 7.51 0.02 . 1 . . . . 6 A H2 . 16714 2 87 . 1 1 6 6 A H2' H 1 4.34 0.02 . 1 . . . . 6 A H2' . 16714 2 88 . 1 1 6 6 A H3' H 1 4.49 0.02 . 1 . . . . 6 A H3' . 16714 2 89 . 1 1 6 6 A H4' H 1 4.48 0.02 . 1 . . . . 6 A H4' . 16714 2 90 . 1 1 6 6 A H5' H 1 4.43 0.02 . 2 . . . . 6 A H5' . 16714 2 91 . 1 1 6 6 A H5'' H 1 4.14 0.02 . 2 . . . . 6 A H5'' . 16714 2 92 . 1 1 6 6 A H8 H 1 8.06 0.02 . 1 . . . . 6 A H8 . 16714 2 93 . 1 1 6 6 A C1' C 13 93.2 0.2 . 1 . . . . 6 A C1' . 16714 2 94 . 1 1 6 6 A C2 C 13 154.6 0.2 . 1 . . . . 6 A C2 . 16714 2 95 . 1 1 6 6 A C2' C 13 75.6 0.2 . 1 . . . . 6 A C2' . 16714 2 96 . 1 1 6 6 A C3' C 13 73.7 0.2 . 1 . . . . 6 A C3' . 16714 2 97 . 1 1 6 6 A C4 C 13 149.0 0.2 . 1 . . . . 6 A C4 . 16714 2 98 . 1 1 6 6 A C4' C 13 83.0 0.2 . 1 . . . . 6 A C4' . 16714 2 99 . 1 1 6 6 A C5 C 13 120.7 0.2 . 1 . . . . 6 A C5 . 16714 2 100 . 1 1 6 6 A C5' C 13 66.0 0.2 . 1 . . . . 6 A C5' . 16714 2 101 . 1 1 6 6 A C6 C 13 157.0 0.2 . 1 . . . . 6 A C6 . 16714 2 102 . 1 1 6 6 A C8 C 13 140.0 0.2 . 1 . . . . 6 A C8 . 16714 2 103 . 1 1 6 6 A N7 N 15 231.2 0.1 . 1 . . . . 6 A N7 . 16714 2 104 . 1 1 6 6 A N9 N 15 170.3 0.2 . 1 . . . . 6 A N9 . 16714 2 105 . 1 1 6 6 A P P 31 -4.4 0.1 . 1 . . . . 6 A P . 16714 2 106 . 1 1 7 7 U H1' H 1 5.74 0.02 . 1 . . . . 7 U H1' . 16714 2 107 . 1 1 7 7 U H2' H 1 4.22 0.02 . 1 . . . . 7 U H2' . 16714 2 108 . 1 1 7 7 U H3' H 1 4.43 0.02 . 1 . . . . 7 U H3' . 16714 2 109 . 1 1 7 7 U H4' H 1 4.27 0.02 . 1 . . . . 7 U H4' . 16714 2 110 . 1 1 7 7 U H5 H 1 5.44 0.02 . 1 . . . . 7 U H5 . 16714 2 111 . 1 1 7 7 U H5' H 1 4.21 0.02 . 2 . . . . 7 U H5' . 16714 2 112 . 1 1 7 7 U H5'' H 1 3.94 0.02 . 2 . . . . 7 U H5'' . 16714 2 113 . 1 1 7 7 U H6 H 1 7.58 0.02 . 1 . . . . 7 U H6 . 16714 2 114 . 1 1 7 7 U C1' C 13 89.5 0.2 . 1 . . . . 7 U C1' . 16714 2 115 . 1 1 7 7 U C2' C 13 75.4 0.2 . 1 . . . . 7 U C2' . 16714 2 116 . 1 1 7 7 U C3' C 13 78.2 0.2 . 1 . . . . 7 U C3' . 16714 2 117 . 1 1 7 7 U C4' C 13 85.0 0.2 . 1 . . . . 7 U C4' . 16714 2 118 . 1 1 7 7 U C5 C 13 104.7 0.2 . 1 . . . . 7 U C5 . 16714 2 119 . 1 1 7 7 U C5' C 13 67.3 0.2 . 1 . . . . 7 U C5' . 16714 2 120 . 1 1 7 7 U C6 C 13 143.0 0.2 . 1 . . . . 7 U C6 . 16714 2 121 . 1 1 7 7 U N1 N 15 142.8 0.1 . 1 . . . . 7 U N1 . 16714 2 122 . 1 1 7 7 U N3 N 15 156.9 0.1 . 1 . . . . 7 U N3 . 16714 2 123 . 1 1 7 7 U P P 31 -4.2 0.1 . 1 . . . . 7 U P . 16714 2 124 . 1 1 8 8 C H1' H 1 5.86 0.02 . 1 . . . . 8 C H1' . 16714 2 125 . 1 1 8 8 C H2' H 1 4.26 0.02 . 1 . . . . 8 C H2' . 16714 2 126 . 1 1 8 8 C H3' H 1 4.55 0.02 . 1 . . . . 8 C H3' . 16714 2 127 . 1 1 8 8 C H4' H 1 4.18 0.02 . 1 . . . . 8 C H4' . 16714 2 128 . 1 1 8 8 C H5 H 1 5.76 0.02 . 1 . . . . 8 C H5 . 16714 2 129 . 1 1 8 8 C H5' H 1 3.91 0.02 . 2 . . . . 8 C H5' . 16714 2 130 . 1 1 8 8 C H5'' H 1 3.81 0.02 . 2 . . . . 8 C H5'' . 16714 2 131 . 1 1 8 8 C H6 H 1 7.54 0.02 . 1 . . . . 8 C H6 . 16714 2 132 . 1 1 8 8 C C1' C 13 91.2 0.2 . 1 . . . . 8 C C1' . 16714 2 133 . 1 1 8 8 C C2' C 13 76.4 0.2 . 1 . . . . 8 C C2' . 16714 2 134 . 1 1 8 8 C C3' C 13 77.6 0.2 . 1 . . . . 8 C C3' . 16714 2 135 . 1 1 8 8 C C4' C 13 84.4 0.2 . 1 . . . . 8 C C4' . 16714 2 136 . 1 1 8 8 C C5 C 13 98.7 0.2 . 1 . . . . 8 C C5 . 16714 2 137 . 1 1 8 8 C C5' C 13 67.8 0.2 . 1 . . . . 8 C C5' . 16714 2 138 . 1 1 8 8 C C6 C 13 143.1 0.2 . 1 . . . . 8 C C6 . 16714 2 139 . 1 1 8 8 C N1 N 15 151.2 0.1 . 1 . . . . 8 C N1 . 16714 2 140 . 1 1 8 8 C N3 N 15 199.5 0.1 . 1 . . . . 8 C N3 . 16714 2 141 . 1 1 8 8 C P P 31 -3.8 0.1 . 1 . . . . 8 C P . 16714 2 142 . 1 1 9 9 G H1' H 1 5.99 0.02 . 1 . . . . 9 G H1' . 16714 2 143 . 1 1 9 9 G H2' H 1 4.97 0.02 . 1 . . . . 9 G H2' . 16714 2 144 . 1 1 9 9 G H3' H 1 4.97 0.02 . 1 . . . . 9 G H3' . 16714 2 145 . 1 1 9 9 G H4' H 1 4.64 0.02 . 1 . . . . 9 G H4' . 16714 2 146 . 1 1 9 9 G H5' H 1 4.32 0.02 . 2 . . . . 9 G H5' . 16714 2 147 . 1 1 9 9 G H5'' H 1 4.27 0.02 . 2 . . . . 9 G H5'' . 16714 2 148 . 1 1 9 9 G H8 H 1 8.02 0.02 . 1 . . . . 9 G H8 . 16714 2 149 . 1 1 9 9 G C1' C 13 90.6 0.2 . 1 . . . . 9 G C1' . 16714 2 150 . 1 1 9 9 G C2' C 13 75.4 0.2 . 1 . . . . 9 G C2' . 16714 2 151 . 1 1 9 9 G C3' C 13 77.5 0.2 . 1 . . . . 9 G C3' . 16714 2 152 . 1 1 9 9 G C4 C 13 153.4 0.2 . 1 . . . . 9 G C4 . 16714 2 153 . 1 1 9 9 G C4' C 13 85.3 0.2 . 1 . . . . 9 G C4' . 16714 2 154 . 1 1 9 9 G C5 C 13 119.1 0.2 . 1 . . . . 9 G C5 . 16714 2 155 . 1 1 9 9 G C5' C 13 68.3 0.2 . 1 . . . . 9 G C5' . 16714 2 156 . 1 1 9 9 G C6 C 13 160.7 0.2 . 1 . . . . 9 G C6 . 16714 2 157 . 1 1 9 9 G C8 C 13 140.8 0.2 . 1 . . . . 9 G C8 . 16714 2 158 . 1 1 9 9 G N7 N 15 235.8 0.1 . 1 . . . . 9 G N7 . 16714 2 159 . 1 1 9 9 G N9 N 15 167.7 0.1 . 1 . . . . 9 G N9 . 16714 2 160 . 1 1 9 9 G P P 31 -3.4 0.1 . 1 . . . . 9 G P . 16714 2 161 . 1 1 10 10 G H1' H 1 5.61 0.02 . 1 . . . . 10 G H1' . 16714 2 162 . 1 1 10 10 G H2' H 1 4.71 0.02 . 1 . . . . 10 G H2' . 16714 2 163 . 1 1 10 10 G H3' H 1 4.52 0.02 . 1 . . . . 10 G H3' . 16714 2 164 . 1 1 10 10 G H4' H 1 4.62 0.02 . 1 . . . . 10 G H4' . 16714 2 165 . 1 1 10 10 G H5' H 1 4.40 0.02 . 2 . . . . 10 G H5' . 16714 2 166 . 1 1 10 10 G H5'' H 1 4.35 0.02 . 2 . . . . 10 G H5'' . 16714 2 167 . 1 1 10 10 G H8 H 1 8.08 0.02 . 1 . . . . 10 G H8 . 16714 2 168 . 1 1 10 10 G C1' C 13 92.5 0.2 . 1 . . . . 10 G C1' . 16714 2 169 . 1 1 10 10 G C2' C 13 75.1 0.2 . 1 . . . . 10 G C2' . 16714 2 170 . 1 1 10 10 G C3' C 13 75.0 0.2 . 1 . . . . 10 G C3' . 16714 2 171 . 1 1 10 10 G C4 C 13 151.8 0.2 . 1 . . . . 10 G C4 . 16714 2 172 . 1 1 10 10 G C4' C 13 83.6 0.2 . 1 . . . . 10 G C4' . 16714 2 173 . 1 1 10 10 G C5' C 13 68.6 0.2 . 1 . . . . 10 G C5' . 16714 2 174 . 1 1 10 10 G C8 C 13 138.1 0.2 . 1 . . . . 10 G C8 . 16714 2 175 . 1 1 10 10 G N1 N 15 147.2 0.1 . 1 . . . . 10 G N1 . 16714 2 176 . 1 1 10 10 G N7 N 15 233.2 0.1 . 1 . . . . 10 G N7 . 16714 2 177 . 1 1 10 10 G N9 N 15 168.7 0.1 . 1 . . . . 10 G N9 . 16714 2 178 . 1 1 10 10 G P P 31 -4.1 0.1 . 1 . . . . 10 G P . 16714 2 179 . 1 1 11 11 C H1' H 1 5.62 0.02 . 1 . . . . 11 C H1' . 16714 2 180 . 1 1 11 11 C H2' H 1 4.61 0.02 . 1 . . . . 11 C H2' . 16714 2 181 . 1 1 11 11 C H3' H 1 4.54 0.02 . 1 . . . . 11 C H3' . 16714 2 182 . 1 1 11 11 C H4' H 1 4.51 0.02 . 1 . . . . 11 C H4' . 16714 2 183 . 1 1 11 11 C H5 H 1 5.31 0.02 . 1 . . . . 11 C H5 . 16714 2 184 . 1 1 11 11 C H5' H 1 4.57 0.02 . 2 . . . . 11 C H5' . 16714 2 185 . 1 1 11 11 C H5'' H 1 4.21 0.02 . 2 . . . . 11 C H5'' . 16714 2 186 . 1 1 11 11 C H6 H 1 7.74 0.02 . 1 . . . . 11 C H6 . 16714 2 187 . 1 1 11 11 C C1' C 13 94.0 0.2 . 1 . . . . 11 C C1' . 16714 2 188 . 1 1 11 11 C C2' C 13 75.4 0.2 . 1 . . . . 11 C C2' . 16714 2 189 . 1 1 11 11 C C3' C 13 72.5 0.2 . 1 . . . . 11 C C3' . 16714 2 190 . 1 1 11 11 C C4' C 13 81.9 0.2 . 1 . . . . 11 C C4' . 16714 2 191 . 1 1 11 11 C C5 C 13 97.4 0.2 . 1 . . . . 11 C C5 . 16714 2 192 . 1 1 11 11 C C5' C 13 65.3 0.2 . 1 . . . . 11 C C5' . 16714 2 193 . 1 1 11 11 C C6 C 13 141.0 0.2 . 1 . . . . 11 C C6 . 16714 2 194 . 1 1 11 11 C N1 N 15 150.7 0.1 . 1 . . . . 11 C N1 . 16714 2 195 . 1 1 11 11 C N3 N 15 197.1 0.1 . 1 . . . . 11 C N3 . 16714 2 196 . 1 1 11 11 C P P 31 -4.0 0.1 . 1 . . . . 11 C P . 16714 2 197 . 1 1 12 12 G H1' H 1 5.76 0.02 . 1 . . . . 12 G H1' . 16714 2 198 . 1 1 12 12 G H2' H 1 4.53 0.02 . 1 . . . . 12 G H2' . 16714 2 199 . 1 1 12 12 G H3' H 1 4.63 0.02 . 1 . . . . 12 G H3' . 16714 2 200 . 1 1 12 12 G H4' H 1 4.51 0.02 . 1 . . . . 12 G H4' . 16714 2 201 . 1 1 12 12 G H5' H 1 4.57 0.02 . 2 . . . . 12 G H5' . 16714 2 202 . 1 1 12 12 G H5'' H 1 4.15 0.02 . 2 . . . . 12 G H5'' . 16714 2 203 . 1 1 12 12 G H8 H 1 7.67 0.02 . 1 . . . . 12 G H8 . 16714 2 204 . 1 1 12 12 G C1' C 13 92.6 0.2 . 1 . . . . 12 G C1' . 16714 2 205 . 1 1 12 12 G C2' C 13 75.3 0.2 . 1 . . . . 12 G C2' . 16714 2 206 . 1 1 12 12 G C3' C 13 72.9 0.2 . 1 . . . . 12 G C3' . 16714 2 207 . 1 1 12 12 G C4 C 13 151.4 0.2 . 1 . . . . 12 G C4 . 16714 2 208 . 1 1 12 12 G C4' C 13 82.0 0.2 . 1 . . . . 12 G C4' . 16714 2 209 . 1 1 12 12 G C5 C 13 118.2 0.2 . 1 . . . . 12 G C5 . 16714 2 210 . 1 1 12 12 G C5' C 13 65.2 0.2 . 1 . . . . 12 G C5' . 16714 2 211 . 1 1 12 12 G C6 C 13 160.7 0.2 . 1 . . . . 12 G C6 . 16714 2 212 . 1 1 12 12 G C8 C 13 136.2 0.2 . 1 . . . . 12 G C8 . 16714 2 213 . 1 1 12 12 G N1 N 15 147.1 0.1 . 1 . . . . 12 G N1 . 16714 2 214 . 1 1 12 12 G N7 N 15 234.8 0.1 . 1 . . . . 12 G N7 . 16714 2 215 . 1 1 12 12 G N9 N 15 169.2 0.1 . 1 . . . . 12 G N9 . 16714 2 216 . 1 1 12 12 G P P 31 -4.5 0.1 . 1 . . . . 12 G P . 16714 2 217 . 1 1 13 13 C H1' H 1 5.55 0.02 . 1 . . . . 13 C H1' . 16714 2 218 . 1 1 13 13 C H2' H 1 4.32 0.02 . 1 . . . . 13 C H2' . 16714 2 219 . 1 1 13 13 C H3' H 1 4.46 0.02 . 1 . . . . 13 C H3' . 16714 2 220 . 1 1 13 13 C H4' H 1 4.44 0.02 . 1 . . . . 13 C H4' . 16714 2 221 . 1 1 13 13 C H5 H 1 5.29 0.02 . 1 . . . . 13 C H5 . 16714 2 222 . 1 1 13 13 C H5' H 1 4.59 0.02 . 2 . . . . 13 C H5' . 16714 2 223 . 1 1 13 13 C H5'' H 1 4.11 0.02 . 2 . . . . 13 C H5'' . 16714 2 224 . 1 1 13 13 C H6 H 1 7.73 0.02 . 1 . . . . 13 C H6 . 16714 2 225 . 1 1 13 13 C C1' C 13 94.0 0.2 . 1 . . . . 13 C C1' . 16714 2 226 . 1 1 13 13 C C2' C 13 75.6 0.2 . 1 . . . . 13 C C2' . 16714 2 227 . 1 1 13 13 C C3' C 13 72.0 0.2 . 1 . . . . 13 C C3' . 16714 2 228 . 1 1 13 13 C C4' C 13 81.8 0.2 . 1 . . . . 13 C C4' . 16714 2 229 . 1 1 13 13 C C5 C 13 97.1 0.2 . 1 . . . . 13 C C5 . 16714 2 230 . 1 1 13 13 C C5' C 13 64.2 0.2 . 1 . . . . 13 C C5' . 16714 2 231 . 1 1 13 13 C C6 C 13 140.9 0.2 . 1 . . . . 13 C C6 . 16714 2 232 . 1 1 13 13 C N1 N 15 151.2 0.1 . 1 . . . . 13 C N1 . 16714 2 233 . 1 1 13 13 C N3 N 15 197.0 0.1 . 1 . . . . 13 C N3 . 16714 2 234 . 1 1 13 13 C P P 31 -4.2 0.1 . 1 . . . . 13 C P . 16714 2 235 . 1 1 14 14 C H1' H 1 5.76 0.02 . 1 . . . . 14 C H1' . 16714 2 236 . 1 1 14 14 C H2' H 1 4.05 0.02 . 1 . . . . 14 C H2' . 16714 2 237 . 1 1 14 14 C H3' H 1 4.16 0.02 . 1 . . . . 14 C H3' . 16714 2 238 . 1 1 14 14 C H4' H 1 4.19 0.02 . 1 . . . . 14 C H4' . 16714 2 239 . 1 1 14 14 C H5 H 1 5.62 0.02 . 1 . . . . 14 C H5 . 16714 2 240 . 1 1 14 14 C H5' H 1 4.52 0.02 . 2 . . . . 14 C H5' . 16714 2 241 . 1 1 14 14 C H5'' H 1 4.09 0.02 . 2 . . . . 14 C H5'' . 16714 2 242 . 1 1 14 14 C H6 H 1 7.69 0.02 . 1 . . . . 14 C H6 . 16714 2 243 . 1 1 14 14 C C1' C 13 93.0 0.2 . 1 . . . . 14 C C1' . 16714 2 244 . 1 1 14 14 C C2' C 13 77.6 0.2 . 1 . . . . 14 C C2' . 16714 2 245 . 1 1 14 14 C C3' C 13 69.4 0.2 . 1 . . . . 14 C C3' . 16714 2 246 . 1 1 14 14 C C4' C 13 83.1 0.2 . 1 . . . . 14 C C4' . 16714 2 247 . 1 1 14 14 C C5 C 13 98.5 0.2 . 1 . . . . 14 C C5 . 16714 2 248 . 1 1 14 14 C C5' C 13 64.9 0.2 . 1 . . . . 14 C C5' . 16714 2 249 . 1 1 14 14 C C6 C 13 141.2 0.2 . 1 . . . . 14 C C6 . 16714 2 250 . 1 1 14 14 C N1 N 15 152.4 0.1 . 1 . . . . 14 C N1 . 16714 2 251 . 1 1 14 14 C P P 31 -4.2 0.1 . 1 . . . . 14 C P . 16714 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 16714 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 2 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_2 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 18 '3D HCCH-E.COSY' . . . 16714 1 19 '3D forward directed HCCH-E.COSY' . . . 16714 1 20 '3D HCP spin-echo-diff' . . . 16714 1 21 '2D 1H-13C selective HSQC' . . . 16714 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JCP . 1 1 5 5 C C2' C 13 . . 1 1 6 6 A P P 31 . 0.9 . . 1.0 . . 1 5 C C2' 1 6 A P . 16714 1 2 3JCP . 1 1 7 7 U C2' C 13 . . 1 1 8 8 C P P 31 . 6.3 . . 1.0 . . 1 7 U C2' 1 8 C P . 16714 1 3 3JCP . 1 1 8 8 C C2' C 13 . . 1 1 9 9 G P P 31 . 4.6 . . 1.0 . . 1 8 C C2' 1 9 G P . 16714 1 4 3JCP . 1 1 9 9 G C2' C 13 . . 1 1 10 10 G P P 31 . 4.2 . . 1.0 . . 1 9 G C2' 1 10 G P . 16714 1 5 3JCP . 1 1 10 10 G C2' C 13 . . 1 1 11 11 C P P 31 . 0.0 . . 1.0 . . 1 10 G C2' 1 11 C P . 16714 1 6 3JHH . 1 1 2 2 G H4' H 1 . . 1 1 2 2 G H5' H 1 . 4.4 . . 1.0 . . 1 2 G H4' 1 2 G H5' . 16714 1 7 3JHH . 1 1 2 2 G H4' H 1 . . 1 1 2 2 G H5'' H 1 . 0.0 . . 1.0 . . 1 2 G H4' 1 2 G H5'' . 16714 1 8 3JHH . 1 1 2 2 G H1' H 1 . . 1 1 2 2 G H2' H 1 . 0.8 . . 1.0 . . 1 2 G H1' 1 2 G H2' . 16714 1 9 3JHH . 1 1 2 2 G H3' H 1 . . 1 1 2 2 G H4' H 1 . 9.7 . . 1.0 . . 1 2 G H3' 1 2 G H4' . 16714 1 10 3JHH . 1 1 3 3 C H1' H 1 . . 1 1 3 3 C H2' H 1 . 0.5 . . 1.0 . . 1 3 C H1' 1 3 C H2' . 16714 1 11 3JHH . 1 1 4 4 G H1' H 1 . . 1 1 4 4 G H2' H 1 . 0.1 . . 1.0 . . 1 4 G H1' 1 4 G H2' . 16714 1 12 3JHH . 1 1 4 4 G H3' H 1 . . 1 1 4 4 G H4' H 1 . 10.7 . . 1.0 . . 1 4 G H3' 1 4 G H4' . 16714 1 13 3JHH . 1 1 5 5 C H1' H 1 . . 1 1 5 5 C H2' H 1 . 1.9 . . 1.0 . . 1 5 C H1' 1 5 C H2' . 16714 1 14 3JHH . 1 1 5 5 C H3' H 1 . . 1 1 5 5 C H4' H 1 . 10.1 . . 1.0 . . 1 5 C H3' 1 5 C H4' . 16714 1 15 3JHH . 1 1 6 6 A H4' H 1 . . 1 1 6 6 A H5' H 1 . 0.0 . . 1.0 . . 1 6 A H4' 1 6 A H5' . 16714 1 16 3JHH . 1 1 6 6 A H4' H 1 . . 1 1 6 6 A H5'' H 1 . 0.0 . . 1.0 . . 1 6 A H4' 1 6 A H5'' . 16714 1 17 3JHH . 1 1 6 6 A H1' H 1 . . 1 1 6 6 A H2' H 1 . 0.8 . . 1.0 . . 1 6 A H1' 1 6 A H2' . 16714 1 18 3JHH . 1 1 6 6 A H3' H 1 . . 1 1 6 6 A H4' H 1 . 10.4 . . 1.0 . . 1 6 A H3' 1 6 A H4' . 16714 1 19 3JHH . 1 1 7 7 U H4' H 1 . . 1 1 7 7 U H5' H 1 . 0.0 . . 1.0 . . 1 7 U H4' 1 7 U H5' . 16714 1 20 3JHH . 1 1 7 7 U H4' H 1 . . 1 1 7 7 U H5'' H 1 . 0.0 . . 1.0 . . 1 7 U H4' 1 7 U H5'' . 16714 1 21 3JHH . 1 1 7 7 U H1' H 1 . . 1 1 7 7 U H2' H 1 . 7.2 . . 1.0 . . 1 7 U H1' 1 7 U H2' . 16714 1 22 3JHH . 1 1 7 7 U H3' H 1 . . 1 1 7 7 U H4' H 1 . 1.7 . . 1.0 . . 1 7 U H3' 1 7 U H4' . 16714 1 23 3JHH . 1 1 8 8 C H4' H 1 . . 1 1 8 8 C H5' H 1 . 0.0 . . 1.0 . . 1 8 C H4' 1 8 C H5' . 16714 1 24 3JHH . 1 1 8 8 C H4' H 1 . . 1 1 8 8 C H5'' H 1 . 2.1 . . 1.0 . . 1 8 C H4' 1 8 C H5'' . 16714 1 25 3JHH . 1 1 8 8 C H1' H 1 . . 1 1 8 8 C H2' H 1 . 5.0 . . 1.0 . . 1 8 C H1' 1 8 C H2' . 16714 1 26 3JHH . 1 1 8 8 C H3' H 1 . . 1 1 8 8 C H4' H 1 . 2.5 . . 1.0 . . 1 8 C H3' 1 8 C H4' . 16714 1 27 3JHH . 1 1 9 9 G H4' H 1 . . 1 1 9 9 G H5' H 1 . 3.3 . . 1.0 . . 1 9 G H4' 1 9 G H5' . 16714 1 28 3JHH . 1 1 9 9 G H4' H 1 . . 1 1 9 9 G H5'' H 1 . 0.0 . . 1.0 . . 1 9 G H4' 1 9 G H5'' . 16714 1 29 3JHH . 1 1 9 9 G H1' H 1 . . 1 1 9 9 G H2' H 1 . 4.9 . . 1.0 . . 1 9 G H1' 1 9 G H2' . 16714 1 30 3JHH . 1 1 9 9 G H3' H 1 . . 1 1 9 9 G H4' H 1 . 2.8 . . 1.0 . . 1 9 G H3' 1 9 G H4' . 16714 1 31 3JHH . 1 1 10 10 G H4' H 1 . . 1 1 10 10 G H5' H 1 . 0.0 . . 1.0 . . 1 10 G H4' 1 10 G H5' . 16714 1 32 3JHH . 1 1 10 10 G H4' H 1 . . 1 1 10 10 G H5'' H 1 . 8.0 . . 1.0 . . 1 10 G H4' 1 10 G H5'' . 16714 1 33 3JHH . 1 1 10 10 G H1' H 1 . . 1 1 10 10 G H2' H 1 . 2.3 . . 1.0 . . 1 10 G H1' 1 10 G H2' . 16714 1 34 3JHH . 1 1 10 10 G H3' H 1 . . 1 1 10 10 G H4' H 1 . 7.1 . . 1.0 . . 1 10 G H3' 1 10 G H4' . 16714 1 35 3JHH . 1 1 11 11 C H1' H 1 . . 1 1 11 11 C H2' H 1 . 0.9 . . 1.0 . . 1 11 C H1' 1 11 C H2' . 16714 1 36 3JHH . 1 1 11 11 C H3' H 1 . . 1 1 11 11 C H4' H 1 . 11.8 . . 1.0 . . 1 11 C H3' 1 11 C H4' . 16714 1 37 3JHH . 1 1 12 12 G H1' H 1 . . 1 1 12 12 G H2' H 1 . 0.1 . . 1.0 . . 1 12 G H1' 1 12 G H2' . 16714 1 38 3JHH . 1 1 12 12 G H3' H 1 . . 1 1 12 12 G H4' H 1 . 10.6 . . 1.0 . . 1 12 G H3' 1 12 G H4' . 16714 1 39 3JHH . 1 1 13 13 C H1' H 1 . . 1 1 13 13 C H2' H 1 . 0.5 . . 1.0 . . 1 13 C H1' 1 13 C H2' . 16714 1 40 3JHH . 1 1 13 13 C H3' H 1 . . 1 1 13 13 C H4' H 1 . 10.9 . . 1.0 . . 1 13 C H3' 1 13 C H4' . 16714 1 41 3JHH . 1 1 14 14 C H1' H 1 . . 1 1 14 14 C H2' H 1 . 1.1 . . 1.0 . . 1 14 C H1' 1 14 C H2' . 16714 1 42 3JHH . 1 1 14 14 C H3' H 1 . . 1 1 14 14 C H4' H 1 . 9.9 . . 1.0 . . 1 14 C H3' 1 14 C H4' . 16714 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 16714 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 2 _RDC_list.Sample_condition_list_label $sample_conditions_2 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 16 '2D 1H-13C HC-TROSY' . . . 16714 1 17 '2D 1H-13C HC-TROSY' . . . 16714 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 1DHCC . 1 1 2 2 G H3' H 1 . . 1 1 2 2 G C3' C 13 . 0.2 . . 1.0 . . . 1 2 G H3' 1 2 G C3' 16714 1 2 1DHCC . 1 1 3 3 C H1' H 1 . . 1 1 3 3 C C1' C 13 . 5.7 . . 1.0 . . . 1 3 C H1' 1 3 C C1' 16714 1 3 1DHCC . 1 1 5 5 C H1' H 1 . . 1 1 5 5 C C1' C 13 . 2.4 . . 1.0 . . . 1 5 C H1' 1 5 C C1' 16714 1 4 1DHCC . 1 1 5 5 C H3' H 1 . . 1 1 5 5 C C3' C 13 . 13.6 . . 1.0 . . . 1 5 C H3' 1 5 C C3' 16714 1 5 1DHCC . 1 1 5 5 C H5 H 1 . . 1 1 5 5 C C5 C 13 . 7.3 . . 1.0 . . . 1 5 C H5 1 5 C C5 16714 1 6 1DHCC . 1 1 5 5 C H6 H 1 . . 1 1 5 5 C C6 C 13 . 2.7 . . 1.0 . . . 1 5 C H6 1 5 C C6 16714 1 7 1DHCC . 1 1 6 6 A H3' H 1 . . 1 1 6 6 A C3' C 13 . 3.8 . . 1.0 . . . 1 6 A H3' 1 6 A C3' 16714 1 8 1DHCC . 1 1 6 6 A H4' H 1 . . 1 1 6 6 A C4' C 13 . 7.8 . . 1.0 . . . 1 6 A H4' 1 6 A C4' 16714 1 9 1DHCC . 1 1 6 6 A H8 H 1 . . 1 1 6 6 A C8 C 13 . 4.6 . . 1.0 . . . 1 6 A H8 1 6 A C8 16714 1 10 1DHCC . 1 1 7 7 U H1' H 1 . . 1 1 7 7 U C1' C 13 . 2.6 . . 1.0 . . . 1 7 U H1' 1 7 U C1' 16714 1 11 1DHCC . 1 1 7 7 U H2' H 1 . . 1 1 7 7 U C2' C 13 . 3.9 . . 1.0 . . . 1 7 U H2' 1 7 U C2' 16714 1 12 1DHCC . 1 1 7 7 U H3' H 1 . . 1 1 7 7 U C3' C 13 . -9.4 . . 1.0 . . . 1 7 U H3' 1 7 U C3' 16714 1 13 1DHCC . 1 1 7 7 U H4' H 1 . . 1 1 7 7 U C4' C 13 . 0.3 . . 1.0 . . . 1 7 U H4' 1 7 U C4' 16714 1 14 1DHCC . 1 1 7 7 U H5 H 1 . . 1 1 7 7 U C5 H 1 . 4.9 . . 1.0 . . . 1 7 U H5 1 7 U H5 16714 1 15 1DHCC . 1 1 7 7 U H6 H 1 . . 1 1 7 7 U C6 H 1 . 4.6 . . 1.0 . . . 1 7 U H6 1 7 U H6 16714 1 16 1DHCC . 1 1 8 8 C H1' H 1 . . 1 1 8 8 C C1' C 13 . -0.7 . . 1.0 . . . 1 8 C H1' 1 8 C C1' 16714 1 17 1DHCC . 1 1 8 8 C H3' H 1 . . 1 1 8 8 C C3' C 13 . -2.0 . . 1.0 . . . 1 8 C H3' 1 8 C C3' 16714 1 18 1DHCC . 1 1 8 8 C H4' H 1 . . 1 1 8 8 C C4' C 13 . -0.4 . . 1.0 . . . 1 8 C H4' 1 8 C C4' 16714 1 19 1DHCC . 1 1 8 8 C H5 H 1 . . 1 1 8 8 C C5 H 1 . -0.7 . . 1.0 . . . 1 8 C H5 1 8 C H5 16714 1 20 1DHCC . 1 1 8 8 C H6 H 1 . . 1 1 8 8 C C6 H 1 . 4.5 . . 1.0 . . . 1 8 C H6 1 8 C H6 16714 1 21 1DHCC . 1 1 10 10 G H1' H 1 . . 1 1 10 10 G C1' C 13 . -6.5 . . 1.0 . . . 1 10 G H1' 1 10 G C1' 16714 1 22 1DHCC . 1 1 10 10 G H2' H 1 . . 1 1 10 10 G C2' C 13 . 4.2 . . 1.0 . . . 1 10 G H2' 1 10 G C2' 16714 1 23 1DHCC . 1 1 10 10 G H8 H 1 . . 1 1 10 10 G C8 C 13 . 4.7 . . 1.0 . . . 1 10 G H8 1 10 G C8 16714 1 24 1DHCC . 1 1 11 11 C H1' H 1 . . 1 1 11 11 C C1' C 13 . -13.1 . . 1.0 . . . 1 11 C H1' 1 11 C C1' 16714 1 25 1DHCC . 1 1 11 11 C H3' H 1 . . 1 1 11 11 C C3' C 13 . 3.2 . . 1.0 . . . 1 11 C H3' 1 11 C C3' 16714 1 26 1DHCC . 1 1 12 12 G H8 H 1 . . 1 1 12 12 G C8 C 13 . 2.8 . . 1.0 . . . 1 12 G H8 1 12 G C8 16714 1 27 1DHCC . 1 1 13 13 C H1' H 1 . . 1 1 13 13 C C1' C 13 . 1.2 . . 1.0 . . . 1 13 C H1' 1 13 C C1' 16714 1 28 1DHCC . 1 1 13 13 C H3' H 1 . . 1 1 13 13 C C3' C 13 . 5.8 . . 1.0 . . . 1 13 C H3' 1 13 C C3' 16714 1 29 1DHCC . 1 1 13 13 C H5 H 1 . . 1 1 13 13 C C5 C 13 . 5.0 . . 1.0 . . . 1 13 C H5 1 13 C C5 16714 1 stop_ save_