data_34677 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34677 _Entry.Title ; Solution structure of an intramolecular RNA G-quadruplex formed by the 6A mutant from a 22mer guanine-rich sequence within the 5'UTR of BCL-2 proto-oncogene ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-11-15 _Entry.Accession_date 2021-11-15 _Entry.Last_release_date 2021-12-14 _Entry.Original_release_date 2021-12-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Z. Wang Z. . . . 34677 2 T. Falk T. . . . 34677 3 S. Jurt S. . . . 34677 4 S. Johannsen S. . . . 34677 5 R. Sigel R. K.O. . . 34677 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 5'UTR . 34677 BCL-2 . 34677 G-quadruplex . 34677 RNA . 34677 intramolecular . 34677 mRNA . 34677 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34677 spectral_peak_list 1 34677 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 145 34677 '15N chemical shifts' 12 34677 '1H chemical shifts' 175 34677 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2022-11-28 . original BMRB . 34677 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7QA2 'BMRB Entry Tracking System' 34677 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34677 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution structure of an intramolecular RNA G-quadruplex formed by the 6A mutant from a 22mer guanine-rich sequence within the 5'UTR of BCL-2 proto-oncogene ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Z. Wang Z. . . . 34677 1 2 T. Falk T. . . . 34677 1 3 S. Jurt S. . . . 34677 1 4 S. Johannsen S. . . . 34677 1 5 R. Sigel R. K.O. . . 34677 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34677 _Assembly.ID 1 _Assembly.Name "RNA (5'-R(*GP*GP*GP*CP*CP*AP*UP*GP*GP*GP*GP*UP*GP*GP*GP*AP*GP*CP*UP*GP*GP*G)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34677 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34677 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGGCCAUGGGGUGGGAGCUG GG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7280.379 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 34677 1 2 . G . 34677 1 3 . G . 34677 1 4 . C . 34677 1 5 . C . 34677 1 6 . A . 34677 1 7 . U . 34677 1 8 . G . 34677 1 9 . G . 34677 1 10 . G . 34677 1 11 . G . 34677 1 12 . U . 34677 1 13 . G . 34677 1 14 . G . 34677 1 15 . G . 34677 1 16 . A . 34677 1 17 . G . 34677 1 18 . C . 34677 1 19 . U . 34677 1 20 . G . 34677 1 21 . G . 34677 1 22 . G . 34677 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 34677 1 . G 2 2 34677 1 . G 3 3 34677 1 . C 4 4 34677 1 . C 5 5 34677 1 . A 6 6 34677 1 . U 7 7 34677 1 . G 8 8 34677 1 . G 9 9 34677 1 . G 10 10 34677 1 . G 11 11 34677 1 . U 12 12 34677 1 . G 13 13 34677 1 . G 14 14 34677 1 . G 15 15 34677 1 . A 16 16 34677 1 . G 17 17 34677 1 . C 18 18 34677 1 . U 19 19 34677 1 . G 20 20 34677 1 . G 21 21 34677 1 . G 22 22 34677 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 34677 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34677 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 34677 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34677 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34677 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM BCL-2 6A, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BCL-2 6A' 'natural abundance' . . 1 $entity_1 . . 0.6 . . mM . . . . 34677 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34677 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM BCL-2 6A, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BCL-2 6A' 'natural abundance' . . 1 $entity_1 . . 0.6 . . mM . . . . 34677 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34677 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.15 mM [U-13C; U-15N]-Gua BCL-2 6A, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BCL-2 6A' '[U-13C; U-15N]-Gua' . . 1 $entity_1 . . 0.15 . . mM . . . . 34677 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 34677 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM [U-13C; U-15N]-Ade BCL-2 6A, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BCL-2 6A' '[U-13C; U-15N]-Ade' . . 1 $entity_1 . . 0.4 . . mM . . . . 34677 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 34677 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.15 mM [U-13C; U-15N]-Gua BCL-2 6A, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BCL-2 6A' '[U-13C; U-15N]-Gua' . . 1 $entity_1 . . 0.15 . . mM . . . . 34677 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 34677 _Sample.ID 6 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4 mM [U-13C; U-15N]-Ura BCL-2 6A, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BCL-2 6A' '[U-13C; U-15N]-Ura' . . 1 $entity_1 . . 0.4 . . mM . . . . 34677 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 34677 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 2 . mM 34677 1 pH 7.0 . pH 34677 1 pressure 1 . atm 34677 1 temperature 298 . K 34677 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 34677 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 2 . mM 34677 2 pH 7.0 . pH 34677 2 pressure 1 . atm 34677 2 temperature 298 . K 34677 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 34677 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 2 . mM 34677 3 pH 7.0 . pH 34677 3 pressure 1 . atm 34677 3 temperature 298 . K 34677 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 34677 _Sample_condition_list.ID 4 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 2 . mM 34677 4 pH 7.0 . pH 34677 4 pressure 1 . atm 34677 4 temperature 298 . K 34677 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 34677 _Sample_condition_list.ID 5 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 2 . mM 34677 5 pH 7.0 . pH 34677 5 pressure 1 . atm 34677 5 temperature 298 . K 34677 5 stop_ save_ save_sample_conditions_6 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_6 _Sample_condition_list.Entry_ID 34677 _Sample_condition_list.ID 6 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 2 . mM 34677 6 pH 7.0 . pH 34677 6 pressure 1 . atm 34677 6 temperature 298 . K 34677 6 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34677 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34677 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34677 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34677 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.414 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee W, Tonelli M, Markley JL' . . 34677 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34677 2 'peak picking' . 34677 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34677 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34677 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34677 3 'structure calculation' . 34677 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34677 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details Cryo-TCI _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34677 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details Cryo-TXI _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34677 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 34677 1 2 NMR_spectrometer_2 Bruker AVANCE . 700 . . . 34677 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 34677 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34677 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34677 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34677 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34677 1 5 JR-HMBC no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34677 1 6 'H8N2 HNN-COSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34677 1 7 'H1N2 HNN-COSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34677 1 8 'constant-time HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34677 1 9 'constant-time HSQC' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 5 $sample_conditions_5 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34677 1 10 'constant-time HSQC' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 6 $sample_conditions_6 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34677 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34677 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 external direct 0.251449530 . . . . . 34677 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 34677 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external direct 0.101329118 . . . . . 34677 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34677 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Non-exchangeable protons were assigned based on Sample 2, and the exchangeable protons were assigned based on Sample 1.' _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' . . . 34677 1 2 '2D 1H-1H NOESY' . . . 34677 1 3 '2D 1H-1H TOCSY' . . . 34677 1 4 '2D 1H-13C HSQC' . . . 34677 1 5 JR-HMBC . . . 34677 1 6 'H8N2 HNN-COSY' . . . 34677 1 7 'H1N2 HNN-COSY' . . . 34677 1 8 'constant-time HSQC' . . . 34677 1 9 'constant-time HSQC' . . . 34677 1 10 'constant-time HSQC' . . . 34677 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 G H1 H 1 11.505 0.001 . 1 . . . . A 1 G H1 . 34677 1 2 . 1 . 1 1 1 G H1' H 1 5.848 0.001 . 1 . . . . A 1 G H1' . 34677 1 3 . 1 . 1 1 1 G H2' H 1 4.976 0.001 . 1 . . . . A 1 G H2' . 34677 1 4 . 1 . 1 1 1 G H3' H 1 4.764 0.000 . 1 . . . . A 1 G H3' . 34677 1 5 . 1 . 1 1 1 G H4' H 1 4.660 0.001 . 1 . . . . A 1 G H4' . 34677 1 6 . 1 . 1 1 1 G H5' H 1 4.382 0.000 . . . . . . A 1 G H5' . 34677 1 7 . 1 . 1 1 1 G H5'' H 1 4.365 0.000 . . . . . . A 1 G H5'' . 34677 1 8 . 1 . 1 1 1 G H8 H 1 8.129 0.001 . 1 . . . . A 1 G H8 . 34677 1 9 . 1 . 1 1 1 G C1' C 13 90.034 0.028 . 1 . . . . A 1 G C1' . 34677 1 10 . 1 . 1 1 1 G C2' C 13 75.236 0.033 . 1 . . . . A 1 G C2' . 34677 1 11 . 1 . 1 1 1 G C3' C 13 73.316 0.000 . 1 . . . . A 1 G C3' . 34677 1 12 . 1 . 1 1 1 G C4' C 13 84.697 0.016 . 1 . . . . A 1 G C4' . 34677 1 13 . 1 . 1 1 1 G C5 C 13 118.459 0.000 . 1 . . . . A 1 G C5 . 34677 1 14 . 1 . 1 1 1 G C5' C 13 68.676 0.010 . 1 . . . . A 1 G C5' . 34677 1 15 . 1 . 1 1 1 G C8 C 13 138.642 0.022 . 1 . . . . A 1 G C8 . 34677 1 16 . 1 . 1 1 1 G N2 N 15 80.362 0.000 . 1 . . . . A 1 G N2 . 34677 1 17 . 1 . 1 2 2 G H1 H 1 11.685 0.001 . 1 . . . . A 2 G H1 . 34677 1 18 . 1 . 1 2 2 G H1' H 1 5.979 0.001 . 1 . . . . A 2 G H1' . 34677 1 19 . 1 . 1 2 2 G H2' H 1 4.468 0.000 . 1 . . . . A 2 G H2' . 34677 1 20 . 1 . 1 2 2 G H4' H 1 4.622 0.001 . 1 . . . . A 2 G H4' . 34677 1 21 . 1 . 1 2 2 G H8 H 1 7.997 0.001 . 1 . . . . A 2 G H8 . 34677 1 22 . 1 . 1 2 2 G H21 H 1 9.778 0.000 . . . . . . A 2 G H21 . 34677 1 23 . 1 . 1 2 2 G H22 H 1 5.928 0.000 . . . . . . A 2 G H22 . 34677 1 24 . 1 . 1 2 2 G C1' C 13 93.355 0.022 . 1 . . . . A 2 G C1' . 34677 1 25 . 1 . 1 2 2 G C2' C 13 75.124 0.031 . 1 . . . . A 2 G C2' . 34677 1 26 . 1 . 1 2 2 G C4' C 13 82.845 0.002 . 1 . . . . A 2 G C4' . 34677 1 27 . 1 . 1 2 2 G C5 C 13 118.026 0.001 . 1 . . . . A 2 G C5 . 34677 1 28 . 1 . 1 2 2 G C8 C 13 137.858 0.011 . 1 . . . . A 2 G C8 . 34677 1 29 . 1 . 1 2 2 G N2 N 15 82.263 0.001 . 1 . . . . A 2 G N2 . 34677 1 30 . 1 . 1 3 3 G H1 H 1 11.541 0.002 . 1 . . . . A 3 G H1 . 34677 1 31 . 1 . 1 3 3 G H1' H 1 6.086 0.001 . 1 . . . . A 3 G H1' . 34677 1 32 . 1 . 1 3 3 G H2' H 1 4.293 0.000 . 1 . . . . A 3 G H2' . 34677 1 33 . 1 . 1 3 3 G H3' H 1 4.767 0.000 . 1 . . . . A 3 G H3' . 34677 1 34 . 1 . 1 3 3 G H4' H 1 4.398 0.001 . 1 . . . . A 3 G H4' . 34677 1 35 . 1 . 1 3 3 G H5' H 1 4.611 0.000 . . . . . . A 3 G H5' . 34677 1 36 . 1 . 1 3 3 G H5'' H 1 4.103 0.000 . . . . . . A 3 G H5'' . 34677 1 37 . 1 . 1 3 3 G H8 H 1 7.883 0.001 . 1 . . . . A 3 G H8 . 34677 1 38 . 1 . 1 3 3 G C1' C 13 90.931 0.048 . 1 . . . . A 3 G C1' . 34677 1 39 . 1 . 1 3 3 G C2' C 13 77.403 0.000 . 1 . . . . A 3 G C2' . 34677 1 40 . 1 . 1 3 3 G C4' C 13 83.787 0.029 . 1 . . . . A 3 G C4' . 34677 1 41 . 1 . 1 3 3 G C5 C 13 117.526 0.003 . 1 . . . . A 3 G C5 . 34677 1 42 . 1 . 1 3 3 G C5' C 13 65.964 0.015 . 1 . . . . A 3 G C5' . 34677 1 43 . 1 . 1 3 3 G C8 C 13 137.598 0.028 . 1 . . . . A 3 G C8 . 34677 1 44 . 1 . 1 3 3 G N2 N 15 81.873 0.022 . 1 . . . . A 3 G N2 . 34677 1 45 . 1 . 1 4 4 C H1' H 1 5.821 0.001 . 1 . . . . A 4 C H1' . 34677 1 46 . 1 . 1 4 4 C H2' H 1 4.255 0.000 . 1 . . . . A 4 C H2' . 34677 1 47 . 1 . 1 4 4 C H3' H 1 4.530 0.000 . 1 . . . . A 4 C H3' . 34677 1 48 . 1 . 1 4 4 C H4' H 1 4.215 0.001 . 1 . . . . A 4 C H4' . 34677 1 49 . 1 . 1 4 4 C H5 H 1 5.844 0.000 . 1 . . . . A 4 C H5 . 34677 1 50 . 1 . 1 4 4 C H5'' H 1 4.044 0.000 . . . . . . A 4 C H5'' . 34677 1 51 . 1 . 1 4 4 C H6 H 1 7.683 0.001 . 1 . . . . A 4 C H6 . 34677 1 52 . 1 . 1 4 4 C C1' C 13 91.571 0.000 . 1 . . . . A 4 C C1' . 34677 1 53 . 1 . 1 4 4 C C2' C 13 76.038 0.000 . 1 . . . . A 4 C C2' . 34677 1 54 . 1 . 1 4 4 C C3' C 13 76.494 0.000 . 1 . . . . A 4 C C3' . 34677 1 55 . 1 . 1 4 4 C C4' C 13 84.549 0.000 . 1 . . . . A 4 C C4' . 34677 1 56 . 1 . 1 4 4 C C5 C 13 98.969 0.000 . 1 . . . . A 4 C C5 . 34677 1 57 . 1 . 1 4 4 C C6 C 13 143.307 0.000 . 1 . . . . A 4 C C6 . 34677 1 58 . 1 . 1 5 5 C H1' H 1 5.948 0.001 . 1 . . . . A 5 C H1' . 34677 1 59 . 1 . 1 5 5 C H2' H 1 4.341 0.002 . 1 . . . . A 5 C H2' . 34677 1 60 . 1 . 1 5 5 C H3' H 1 4.589 0.002 . 1 . . . . A 5 C H3' . 34677 1 61 . 1 . 1 5 5 C H4' H 1 4.376 0.000 . 1 . . . . A 5 C H4' . 34677 1 62 . 1 . 1 5 5 C H5 H 1 5.988 0.000 . 1 . . . . A 5 C H5 . 34677 1 63 . 1 . 1 5 5 C H5' H 1 4.106 0.002 . . . . . . A 5 C H5' . 34677 1 64 . 1 . 1 5 5 C H5'' H 1 4.068 0.000 . . . . . . A 5 C H5'' . 34677 1 65 . 1 . 1 5 5 C H6 H 1 7.796 0.002 . 1 . . . . A 5 C H6 . 34677 1 66 . 1 . 1 5 5 C C1' C 13 91.414 0.000 . 1 . . . . A 5 C C1' . 34677 1 67 . 1 . 1 5 5 C C2' C 13 75.953 0.000 . 1 . . . . A 5 C C2' . 34677 1 68 . 1 . 1 5 5 C C3' C 13 76.859 0.000 . 1 . . . . A 5 C C3' . 34677 1 69 . 1 . 1 5 5 C C4' C 13 84.540 0.000 . 1 . . . . A 5 C C4' . 34677 1 70 . 1 . 1 5 5 C C5 C 13 99.303 0.000 . 1 . . . . A 5 C C5 . 34677 1 71 . 1 . 1 5 5 C C5' C 13 67.537 0.000 . 1 . . . . A 5 C C5' . 34677 1 72 . 1 . 1 5 5 C C6 C 13 143.672 0.000 . 1 . . . . A 5 C C6 . 34677 1 73 . 1 . 1 6 6 A H1' H 1 6.109 0.002 . 1 . . . . A 6 A H1' . 34677 1 74 . 1 . 1 6 6 A H2 H 1 8.264 0.000 . 1 . . . . A 6 A H2 . 34677 1 75 . 1 . 1 6 6 A H2' H 1 4.894 0.001 . 1 . . . . A 6 A H2' . 34677 1 76 . 1 . 1 6 6 A H3' H 1 4.825 0.002 . 1 . . . . A 6 A H3' . 34677 1 77 . 1 . 1 6 6 A H4' H 1 4.592 0.001 . 1 . . . . A 6 A H4' . 34677 1 78 . 1 . 1 6 6 A H5' H 1 4.271 0.000 . . . . . . A 6 A H5' . 34677 1 79 . 1 . 1 6 6 A H5'' H 1 4.215 0.000 . . . . . . A 6 A H5'' . 34677 1 80 . 1 . 1 6 6 A H8 H 1 8.501 0.000 . 1 . . . . A 6 A H8 . 34677 1 81 . 1 . 1 6 6 A C1' C 13 89.773 0.014 . 1 . . . . A 6 A C1' . 34677 1 82 . 1 . 1 6 6 A C2 C 13 155.667 0.022 . 1 . . . . A 6 A C2 . 34677 1 83 . 1 . 1 6 6 A C2' C 13 76.038 0.014 . 1 . . . . A 6 A C2' . 34677 1 84 . 1 . 1 6 6 A C3' C 13 77.294 0.015 . 1 . . . . A 6 A C3' . 34677 1 85 . 1 . 1 6 6 A C4' C 13 85.590 0.003 . 1 . . . . A 6 A C4' . 34677 1 86 . 1 . 1 6 6 A C5 C 13 121.545 0.011 . 1 . . . . A 6 A C5 . 34677 1 87 . 1 . 1 6 6 A C5' C 13 67.845 0.012 . 1 . . . . A 6 A C5' . 34677 1 88 . 1 . 1 6 6 A C8 C 13 142.284 0.019 . 1 . . . . A 6 A C8 . 34677 1 89 . 1 . 1 7 7 U H1' H 1 5.902 0.001 . 1 . . . . A 7 U H1' . 34677 1 90 . 1 . 1 7 7 U H2' H 1 4.352 0.000 . 1 . . . . A 7 U H2' . 34677 1 91 . 1 . 1 7 7 U H3' H 1 4.650 0.001 . 1 . . . . A 7 U H3' . 34677 1 92 . 1 . 1 7 7 U H4' H 1 4.408 0.001 . 1 . . . . A 7 U H4' . 34677 1 93 . 1 . 1 7 7 U H5 H 1 5.796 0.002 . 1 . . . . A 7 U H5 . 34677 1 94 . 1 . 1 7 7 U H5' H 1 4.120 0.001 . . . . . . A 7 U H5' . 34677 1 95 . 1 . 1 7 7 U H5'' H 1 4.085 0.000 . . . . . . A 7 U H5'' . 34677 1 96 . 1 . 1 7 7 U H6 H 1 7.793 0.001 . 1 . . . . A 7 U H6 . 34677 1 97 . 1 . 1 7 7 U C1' C 13 90.430 0.028 . 1 . . . . A 7 U C1' . 34677 1 98 . 1 . 1 7 7 U C2' C 13 75.791 0.005 . 1 . . . . A 7 U C2' . 34677 1 99 . 1 . 1 7 7 U C3' C 13 77.299 0.007 . 1 . . . . A 7 U C3' . 34677 1 100 . 1 . 1 7 7 U C4' C 13 85.049 0.010 . 1 . . . . A 7 U C4' . 34677 1 101 . 1 . 1 7 7 U C5 C 13 105.447 0.032 . 1 . . . . A 7 U C5 . 34677 1 102 . 1 . 1 7 7 U C5' C 13 67.960 0.008 . 1 . . . . A 7 U C5' . 34677 1 103 . 1 . 1 7 7 U C6 C 13 143.668 0.001 . 1 . . . . A 7 U C6 . 34677 1 104 . 1 . 1 8 8 G H1' H 1 5.903 0.001 . 1 . . . . A 8 G H1' . 34677 1 105 . 1 . 1 8 8 G H2' H 1 4.989 0.000 . 1 . . . . A 8 G H2' . 34677 1 106 . 1 . 1 8 8 G H3' H 1 4.934 0.000 . 1 . . . . A 8 G H3' . 34677 1 107 . 1 . 1 8 8 G H4' H 1 4.545 0.002 . 1 . . . . A 8 G H4' . 34677 1 108 . 1 . 1 8 8 G H5' H 1 4.472 0.000 . . . . . . A 8 G H5' . 34677 1 109 . 1 . 1 8 8 G H5'' H 1 4.244 0.000 . . . . . . A 8 G H5'' . 34677 1 110 . 1 . 1 8 8 G H8 H 1 8.029 0.001 . 1 . . . . A 8 G H8 . 34677 1 111 . 1 . 1 8 8 G C1' C 13 89.952 0.028 . 1 . . . . A 8 G C1' . 34677 1 112 . 1 . 1 8 8 G C2' C 13 75.038 0.006 . 1 . . . . A 8 G C2' . 34677 1 113 . 1 . 1 8 8 G C3' C 13 77.188 0.010 . 1 . . . . A 8 G C3' . 34677 1 114 . 1 . 1 8 8 G C4' C 13 85.611 0.019 . 1 . . . . A 8 G C4' . 34677 1 115 . 1 . 1 8 8 G C5 C 13 119.152 0.000 . 1 . . . . A 8 G C5 . 34677 1 116 . 1 . 1 8 8 G C8 C 13 140.197 0.078 . 1 . . . . A 8 G C8 . 34677 1 117 . 1 . 1 9 9 G H1 H 1 11.501 0.002 . 1 . . . . A 9 G H1 . 34677 1 118 . 1 . 1 9 9 G H1' H 1 5.840 0.001 . 1 . . . . A 9 G H1' . 34677 1 119 . 1 . 1 9 9 G H2' H 1 5.014 0.000 . 1 . . . . A 9 G H2' . 34677 1 120 . 1 . 1 9 9 G H3' H 1 4.783 0.002 . 1 . . . . A 9 G H3' . 34677 1 121 . 1 . 1 9 9 G H4' H 1 4.624 0.000 . 1 . . . . A 9 G H4' . 34677 1 122 . 1 . 1 9 9 G H5' H 1 4.350 0.000 . . . . . . A 9 G H5' . 34677 1 123 . 1 . 1 9 9 G H5'' H 1 4.341 0.000 . . . . . . A 9 G H5'' . 34677 1 124 . 1 . 1 9 9 G H8 H 1 8.108 0.001 . 1 . . . . A 9 G H8 . 34677 1 125 . 1 . 1 9 9 G C1' C 13 90.686 0.000 . 1 . . . . A 9 G C1' . 34677 1 126 . 1 . 1 9 9 G C2' C 13 75.007 0.028 . 1 . . . . A 9 G C2' . 34677 1 127 . 1 . 1 9 9 G C3' C 13 73.419 0.007 . 1 . . . . A 9 G C3' . 34677 1 128 . 1 . 1 9 9 G C4' C 13 84.778 0.001 . 1 . . . . A 9 G C4' . 34677 1 129 . 1 . 1 9 9 G C5 C 13 118.580 0.001 . 1 . . . . A 9 G C5 . 34677 1 130 . 1 . 1 9 9 G C8 C 13 138.491 0.019 . 1 . . . . A 9 G C8 . 34677 1 131 . 1 . 1 9 9 G N2 N 15 80.758 0.002 . 1 . . . . A 9 G N2 . 34677 1 132 . 1 . 1 10 10 G H1 H 1 11.540 0.001 . 1 . . . . A 10 G H1 . 34677 1 133 . 1 . 1 10 10 G H1' H 1 5.978 0.001 . 1 . . . . A 10 G H1' . 34677 1 134 . 1 . 1 10 10 G H2' H 1 4.697 0.000 . 1 . . . . A 10 G H2' . 34677 1 135 . 1 . 1 10 10 G H4' H 1 4.641 0.000 . 1 . . . . A 10 G H4' . 34677 1 136 . 1 . 1 10 10 G H5' H 1 4.535 0.000 . . . . . . A 10 G H5' . 34677 1 137 . 1 . 1 10 10 G H5'' H 1 4.450 0.000 . . . . . . A 10 G H5'' . 34677 1 138 . 1 . 1 10 10 G H8 H 1 7.978 0.001 . 1 . . . . A 10 G H8 . 34677 1 139 . 1 . 1 10 10 G H21 H 1 9.391 0.000 . . . . . . A 10 G H21 . 34677 1 140 . 1 . 1 10 10 G H22 H 1 6.851 0.000 . . . . . . A 10 G H22 . 34677 1 141 . 1 . 1 10 10 G C1' C 13 93.348 0.028 . 1 . . . . A 10 G C1' . 34677 1 142 . 1 . 1 10 10 G C2' C 13 74.689 0.001 . 1 . . . . A 10 G C2' . 34677 1 143 . 1 . 1 10 10 G C4' C 13 83.413 0.002 . 1 . . . . A 10 G C4' . 34677 1 144 . 1 . 1 10 10 G C5 C 13 117.850 0.002 . 1 . . . . A 10 G C5 . 34677 1 145 . 1 . 1 10 10 G C8 C 13 138.126 0.017 . 1 . . . . A 10 G C8 . 34677 1 146 . 1 . 1 10 10 G N2 N 15 82.686 0.006 . 1 . . . . A 10 G N2 . 34677 1 147 . 1 . 1 11 11 G H1 H 1 11.384 0.001 . 1 . . . . A 11 G H1 . 34677 1 148 . 1 . 1 11 11 G H1' H 1 6.211 0.000 . 1 . . . . A 11 G H1' . 34677 1 149 . 1 . 1 11 11 G H2' H 1 4.665 0.001 . 1 . . . . A 11 G H2' . 34677 1 150 . 1 . 1 11 11 G H3' H 1 4.806 0.000 . 1 . . . . A 11 G H3' . 34677 1 151 . 1 . 1 11 11 G H4' H 1 4.770 0.001 . 1 . . . . A 11 G H4' . 34677 1 152 . 1 . 1 11 11 G H5' H 1 4.806 0.000 . . . . . . A 11 G H5' . 34677 1 153 . 1 . 1 11 11 G H5'' H 1 4.100 0.001 . . . . . . A 11 G H5'' . 34677 1 154 . 1 . 1 11 11 G H8 H 1 7.921 0.000 . 1 . . . . A 11 G H8 . 34677 1 155 . 1 . 1 11 11 G C1' C 13 87.452 0.043 . 1 . . . . A 11 G C1' . 34677 1 156 . 1 . 1 11 11 G C2' C 13 77.458 0.034 . 1 . . . . A 11 G C2' . 34677 1 157 . 1 . 1 11 11 G C3' C 13 81.416 0.024 . 1 . . . . A 11 G C3' . 34677 1 158 . 1 . 1 11 11 G C4' C 13 83.883 0.000 . 1 . . . . A 11 G C4' . 34677 1 159 . 1 . 1 11 11 G C5 C 13 116.901 0.001 . 1 . . . . A 11 G C5 . 34677 1 160 . 1 . 1 11 11 G C5' C 13 67.671 0.016 . 1 . . . . A 11 G C5' . 34677 1 161 . 1 . 1 11 11 G C8 C 13 137.988 0.022 . 1 . . . . A 11 G C8 . 34677 1 162 . 1 . 1 11 11 G N2 N 15 82.639 0.008 . 1 . . . . A 11 G N2 . 34677 1 163 . 1 . 1 12 12 U H1' H 1 6.236 0.001 . 1 . . . . A 12 U H1' . 34677 1 164 . 1 . 1 12 12 U H2' H 1 4.505 0.001 . 1 . . . . A 12 U H2' . 34677 1 165 . 1 . 1 12 12 U H3' H 1 4.940 0.001 . 1 . . . . A 12 U H3' . 34677 1 166 . 1 . 1 12 12 U H4' H 1 4.762 0.002 . 1 . . . . A 12 U H4' . 34677 1 167 . 1 . 1 12 12 U H5 H 1 6.043 0.000 . 1 . . . . A 12 U H5 . 34677 1 168 . 1 . 1 12 12 U H5' H 1 4.408 0.002 . . . . . . A 12 U H5' . 34677 1 169 . 1 . 1 12 12 U H5'' H 1 4.360 0.000 . . . . . . A 12 U H5'' . 34677 1 170 . 1 . 1 12 12 U H6 H 1 7.995 0.001 . 1 . . . . A 12 U H6 . 34677 1 171 . 1 . 1 12 12 U C1' C 13 89.082 0.006 . 1 . . . . A 12 U C1' . 34677 1 172 . 1 . 1 12 12 U C2' C 13 76.195 0.003 . 1 . . . . A 12 U C2' . 34677 1 173 . 1 . 1 12 12 U C3' C 13 79.416 0.003 . 1 . . . . A 12 U C3' . 34677 1 174 . 1 . 1 12 12 U C4' C 13 86.072 0.006 . 1 . . . . A 12 U C4' . 34677 1 175 . 1 . 1 12 12 U C5 C 13 105.924 0.045 . 1 . . . . A 12 U C5 . 34677 1 176 . 1 . 1 12 12 U C5' C 13 68.640 0.020 . 1 . . . . A 12 U C5' . 34677 1 177 . 1 . 1 12 12 U C6 C 13 143.802 0.032 . 1 . . . . A 12 U C6 . 34677 1 178 . 1 . 1 13 13 G H1 H 1 11.443 0.001 . 1 . . . . A 13 G H1 . 34677 1 179 . 1 . 1 13 13 G H1' H 1 5.781 0.001 . 1 . . . . A 13 G H1' . 34677 1 180 . 1 . 1 13 13 G H2' H 1 4.982 0.000 . 1 . . . . A 13 G H2' . 34677 1 181 . 1 . 1 13 13 G H3' H 1 4.681 0.001 . 1 . . . . A 13 G H3' . 34677 1 182 . 1 . 1 13 13 G H4' H 1 4.591 0.000 . 1 . . . . A 13 G H4' . 34677 1 183 . 1 . 1 13 13 G H5' H 1 4.450 0.000 . . . . . . A 13 G H5' . 34677 1 184 . 1 . 1 13 13 G H5'' H 1 4.354 0.000 . . . . . . A 13 G H5'' . 34677 1 185 . 1 . 1 13 13 G H8 H 1 7.855 0.001 . 1 . . . . A 13 G H8 . 34677 1 186 . 1 . 1 13 13 G C1' C 13 94.117 0.028 . 1 . . . . A 13 G C1' . 34677 1 187 . 1 . 1 13 13 G C2' C 13 75.102 0.032 . 1 . . . . A 13 G C2' . 34677 1 188 . 1 . 1 13 13 G C3' C 13 76.163 0.037 . 1 . . . . A 13 G C3' . 34677 1 189 . 1 . 1 13 13 G C4' C 13 82.817 0.010 . 1 . . . . A 13 G C4' . 34677 1 190 . 1 . 1 13 13 G C5 C 13 119.261 0.003 . 1 . . . . A 13 G C5 . 34677 1 191 . 1 . 1 13 13 G C5' C 13 67.240 0.015 . 1 . . . . A 13 G C5' . 34677 1 192 . 1 . 1 13 13 G C8 C 13 137.714 0.048 . 1 . . . . A 13 G C8 . 34677 1 193 . 1 . 1 13 13 G N2 N 15 80.423 0.006 . 1 . . . . A 13 G N2 . 34677 1 194 . 1 . 1 14 14 G H1 H 1 11.622 0.001 . 1 . . . . A 14 G H1 . 34677 1 195 . 1 . 1 14 14 G H1' H 1 5.969 0.001 . 1 . . . . A 14 G H1' . 34677 1 196 . 1 . 1 14 14 G H2' H 1 4.441 0.000 . 1 . . . . A 14 G H2' . 34677 1 197 . 1 . 1 14 14 G H3' H 1 4.866 0.000 . 1 . . . . A 14 G H3' . 34677 1 198 . 1 . 1 14 14 G H4' H 1 4.584 0.000 . 1 . . . . A 14 G H4' . 34677 1 199 . 1 . 1 14 14 G H5' H 1 4.686 0.000 . . . . . . A 14 G H5' . 34677 1 200 . 1 . 1 14 14 G H5'' H 1 4.247 0.001 . . . . . . A 14 G H5'' . 34677 1 201 . 1 . 1 14 14 G H8 H 1 7.927 0.001 . 1 . . . . A 14 G H8 . 34677 1 202 . 1 . 1 14 14 G H21 H 1 9.601 0.000 . . . . . . A 14 G H21 . 34677 1 203 . 1 . 1 14 14 G C1' C 13 93.103 0.029 . 1 . . . . A 14 G C1' . 34677 1 204 . 1 . 1 14 14 G C2' C 13 75.249 0.021 . 1 . . . . A 14 G C2' . 34677 1 205 . 1 . 1 14 14 G C3' C 13 72.923 0.021 . 1 . . . . A 14 G C3' . 34677 1 206 . 1 . 1 14 14 G C4' C 13 82.418 0.033 . 1 . . . . A 14 G C4' . 34677 1 207 . 1 . 1 14 14 G C5 C 13 117.915 0.004 . 1 . . . . A 14 G C5 . 34677 1 208 . 1 . 1 14 14 G C5' C 13 64.871 0.011 . 1 . . . . A 14 G C5' . 34677 1 209 . 1 . 1 14 14 G C8 C 13 137.500 0.025 . 1 . . . . A 14 G C8 . 34677 1 210 . 1 . 1 14 14 G N2 N 15 81.763 0.001 . 1 . . . . A 14 G N2 . 34677 1 211 . 1 . 1 15 15 G H1 H 1 11.367 0.002 . 1 . . . . A 15 G H1 . 34677 1 212 . 1 . 1 15 15 G H1' H 1 6.027 0.002 . 1 . . . . A 15 G H1' . 34677 1 213 . 1 . 1 15 15 G H2' H 1 4.307 0.000 . 1 . . . . A 15 G H2' . 34677 1 214 . 1 . 1 15 15 G H3' H 1 4.755 0.002 . 1 . . . . A 15 G H3' . 34677 1 215 . 1 . 1 15 15 G H4' H 1 4.249 0.001 . 1 . . . . A 15 G H4' . 34677 1 216 . 1 . 1 15 15 G H5' H 1 4.502 0.001 . . . . . . A 15 G H5' . 34677 1 217 . 1 . 1 15 15 G H5'' H 1 3.989 0.001 . . . . . . A 15 G H5'' . 34677 1 218 . 1 . 1 15 15 G H8 H 1 7.907 0.000 . 1 . . . . A 15 G H8 . 34677 1 219 . 1 . 1 15 15 G C1' C 13 90.204 0.054 . 1 . . . . A 15 G C1' . 34677 1 220 . 1 . 1 15 15 G C2' C 13 77.910 0.020 . 1 . . . . A 15 G C2' . 34677 1 221 . 1 . 1 15 15 G C3' C 13 76.568 0.000 . 1 . . . . A 15 G C3' . 34677 1 222 . 1 . 1 15 15 G C4' C 13 84.631 0.004 . 1 . . . . A 15 G C4' . 34677 1 223 . 1 . 1 15 15 G C5 C 13 117.214 0.002 . 1 . . . . A 15 G C5 . 34677 1 224 . 1 . 1 15 15 G C5' C 13 66.491 0.004 . 1 . . . . A 15 G C5' . 34677 1 225 . 1 . 1 15 15 G C8 C 13 137.854 0.020 . 1 . . . . A 15 G C8 . 34677 1 226 . 1 . 1 15 15 G N2 N 15 82.371 0.001 . 1 . . . . A 15 G N2 . 34677 1 227 . 1 . 1 16 16 A H1' H 1 6.038 0.002 . 1 . . . . A 16 A H1' . 34677 1 228 . 1 . 1 16 16 A H2 H 1 8.152 0.000 . 1 . . . . A 16 A H2 . 34677 1 229 . 1 . 1 16 16 A H2' H 1 4.773 0.000 . 1 . . . . A 16 A H2' . 34677 1 230 . 1 . 1 16 16 A H3' H 1 4.744 0.000 . 1 . . . . A 16 A H3' . 34677 1 231 . 1 . 1 16 16 A H4' H 1 4.463 0.002 . 1 . . . . A 16 A H4' . 34677 1 232 . 1 . 1 16 16 A H5' H 1 4.064 0.002 . . . . . . A 16 A H5' . 34677 1 233 . 1 . 1 16 16 A H5'' H 1 3.973 0.001 . . . . . . A 16 A H5'' . 34677 1 234 . 1 . 1 16 16 A H8 H 1 8.420 0.000 . 1 . . . . A 16 A H8 . 34677 1 235 . 1 . 1 16 16 A C1' C 13 88.847 0.014 . 1 . . . . A 16 A C1' . 34677 1 236 . 1 . 1 16 16 A C2 C 13 155.605 0.015 . 1 . . . . A 16 A C2 . 34677 1 237 . 1 . 1 16 16 A C2' C 13 76.281 0.007 . 1 . . . . A 16 A C2' . 34677 1 238 . 1 . 1 16 16 A C3' C 13 77.743 0.010 . 1 . . . . A 16 A C3' . 34677 1 239 . 1 . 1 16 16 A C4' C 13 85.711 0.007 . 1 . . . . A 16 A C4' . 34677 1 240 . 1 . 1 16 16 A C5 C 13 121.769 0.006 . 1 . . . . A 16 A C5 . 34677 1 241 . 1 . 1 16 16 A C5' C 13 68.202 0.012 . 1 . . . . A 16 A C5' . 34677 1 242 . 1 . 1 16 16 A C8 C 13 142.304 0.023 . 1 . . . . A 16 A C8 . 34677 1 243 . 1 . 1 17 17 G H1' H 1 5.964 0.001 . 1 . . . . A 17 G H1' . 34677 1 244 . 1 . 1 17 17 G H2' H 1 4.936 0.000 . 1 . . . . A 17 G H2' . 34677 1 245 . 1 . 1 17 17 G H3' H 1 4.884 0.001 . 1 . . . . A 17 G H3' . 34677 1 246 . 1 . 1 17 17 G H4' H 1 4.576 0.001 . 1 . . . . A 17 G H4' . 34677 1 247 . 1 . 1 17 17 G H5' H 1 4.317 0.000 . . . . . . A 17 G H5' . 34677 1 248 . 1 . 1 17 17 G H5'' H 1 4.256 0.001 . . . . . . A 17 G H5'' . 34677 1 249 . 1 . 1 17 17 G H8 H 1 8.102 0.001 . 1 . . . . A 17 G H8 . 34677 1 250 . 1 . 1 17 17 G C1' C 13 90.360 0.021 . 1 . . . . A 17 G C1' . 34677 1 251 . 1 . 1 17 17 G C2' C 13 75.176 0.050 . 1 . . . . A 17 G C2' . 34677 1 252 . 1 . 1 17 17 G C3' C 13 76.761 0.004 . 1 . . . . A 17 G C3' . 34677 1 253 . 1 . 1 17 17 G C4' C 13 85.283 0.016 . 1 . . . . A 17 G C4' . 34677 1 254 . 1 . 1 17 17 G C5 C 13 119.227 0.000 . 1 . . . . A 17 G C5 . 34677 1 255 . 1 . 1 17 17 G C8 C 13 140.386 0.000 . 1 . . . . A 17 G C8 . 34677 1 256 . 1 . 1 18 18 C H1' H 1 6.027 0.001 . 1 . . . . A 18 C H1' . 34677 1 257 . 1 . 1 18 18 C H2' H 1 4.438 0.000 . 1 . . . . A 18 C H2' . 34677 1 258 . 1 . 1 18 18 C H3' H 1 4.688 0.000 . 1 . . . . A 18 C H3' . 34677 1 259 . 1 . 1 18 18 C H4' H 1 4.504 0.000 . 1 . . . . A 18 C H4' . 34677 1 260 . 1 . 1 18 18 C H5 H 1 5.979 0.000 . 1 . . . . A 18 C H5 . 34677 1 261 . 1 . 1 18 18 C H5' H 1 4.319 0.000 . . . . . . A 18 C H5' . 34677 1 262 . 1 . 1 18 18 C H5'' H 1 4.230 0.000 . . . . . . A 18 C H5'' . 34677 1 263 . 1 . 1 18 18 C H6 H 1 7.867 0.001 . 1 . . . . A 18 C H6 . 34677 1 264 . 1 . 1 18 18 C C1' C 13 91.464 0.000 . 1 . . . . A 18 C C1' . 34677 1 265 . 1 . 1 18 18 C C2' C 13 75.914 0.000 . 1 . . . . A 18 C C2' . 34677 1 266 . 1 . 1 18 18 C C3' C 13 76.890 0.000 . 1 . . . . A 18 C C3' . 34677 1 267 . 1 . 1 18 18 C C4' C 13 84.886 0.000 . 1 . . . . A 18 C C4' . 34677 1 268 . 1 . 1 18 18 C C5 C 13 99.254 0.000 . 1 . . . . A 18 C C5 . 34677 1 269 . 1 . 1 18 18 C C6 C 13 143.875 0.000 . 1 . . . . A 18 C C6 . 34677 1 270 . 1 . 1 19 19 U H1' H 1 5.888 0.002 . 1 . . . . A 19 U H1' . 34677 1 271 . 1 . 1 19 19 U H2' H 1 4.463 0.002 . 1 . . . . A 19 U H2' . 34677 1 272 . 1 . 1 19 19 U H3' H 1 4.764 0.001 . 1 . . . . A 19 U H3' . 34677 1 273 . 1 . 1 19 19 U H4' H 1 4.450 0.002 . 1 . . . . A 19 U H4' . 34677 1 274 . 1 . 1 19 19 U H5 H 1 5.747 0.001 . 1 . . . . A 19 U H5 . 34677 1 275 . 1 . 1 19 19 U H5' H 1 4.280 0.000 . . . . . . A 19 U H5' . 34677 1 276 . 1 . 1 19 19 U H5'' H 1 4.182 0.000 . . . . . . A 19 U H5'' . 34677 1 277 . 1 . 1 19 19 U H6 H 1 7.809 0.001 . 1 . . . . A 19 U H6 . 34677 1 278 . 1 . 1 19 19 U C1' C 13 91.274 0.004 . 1 . . . . A 19 U C1' . 34677 1 279 . 1 . 1 19 19 U C2' C 13 75.388 0.020 . 1 . . . . A 19 U C2' . 34677 1 280 . 1 . 1 19 19 U C3' C 13 76.584 0.002 . 1 . . . . A 19 U C3' . 34677 1 281 . 1 . 1 19 19 U C4' C 13 85.119 0.004 . 1 . . . . A 19 U C4' . 34677 1 282 . 1 . 1 19 19 U C5 C 13 105.061 0.043 . 1 . . . . A 19 U C5 . 34677 1 283 . 1 . 1 19 19 U C5' C 13 67.655 0.017 . 1 . . . . A 19 U C5' . 34677 1 284 . 1 . 1 19 19 U C6 C 13 143.903 0.022 . 1 . . . . A 19 U C6 . 34677 1 285 . 1 . 1 20 20 G H1 H 1 11.549 0.001 . 1 . . . . A 20 G H1 . 34677 1 286 . 1 . 1 20 20 G H1' H 1 5.836 0.001 . 1 . . . . A 20 G H1' . 34677 1 287 . 1 . 1 20 20 G H2' H 1 4.962 0.002 . 1 . . . . A 20 G H2' . 34677 1 288 . 1 . 1 20 20 G H3' H 1 4.716 0.000 . 1 . . . . A 20 G H3' . 34677 1 289 . 1 . 1 20 20 G H4' H 1 4.607 0.000 . 1 . . . . A 20 G H4' . 34677 1 290 . 1 . 1 20 20 G H5' H 1 4.287 0.000 . . . . . . A 20 G H5' . 34677 1 291 . 1 . 1 20 20 G H5'' H 1 4.271 0.001 . . . . . . A 20 G H5'' . 34677 1 292 . 1 . 1 20 20 G H8 H 1 8.114 0.001 . 1 . . . . A 20 G H8 . 34677 1 293 . 1 . 1 20 20 G C1' C 13 90.686 0.000 . 1 . . . . A 20 G C1' . 34677 1 294 . 1 . 1 20 20 G C2' C 13 75.112 0.067 . 1 . . . . A 20 G C2' . 34677 1 295 . 1 . 1 20 20 G C3' C 13 76.061 0.000 . 1 . . . . A 20 G C3' . 34677 1 296 . 1 . 1 20 20 G C4' C 13 84.544 0.029 . 1 . . . . A 20 G C4' . 34677 1 297 . 1 . 1 20 20 G C5 C 13 118.566 0.001 . 1 . . . . A 20 G C5 . 34677 1 298 . 1 . 1 20 20 G C5' C 13 68.501 0.010 . 1 . . . . A 20 G C5' . 34677 1 299 . 1 . 1 20 20 G C8 C 13 138.471 0.040 . 1 . . . . A 20 G C8 . 34677 1 300 . 1 . 1 20 20 G N2 N 15 80.387 0.004 . 1 . . . . A 20 G N2 . 34677 1 301 . 1 . 1 21 21 G H1 H 1 11.571 0.001 . 1 . . . . A 21 G H1 . 34677 1 302 . 1 . 1 21 21 G H1' H 1 6.041 0.001 . 1 . . . . A 21 G H1' . 34677 1 303 . 1 . 1 21 21 G H2' H 1 4.511 0.001 . 1 . . . . A 21 G H2' . 34677 1 304 . 1 . 1 21 21 G H3' H 1 4.808 0.001 . 1 . . . . A 21 G H3' . 34677 1 305 . 1 . 1 21 21 G H4' H 1 4.636 0.000 . 1 . . . . A 21 G H4' . 34677 1 306 . 1 . 1 21 21 G H5' H 1 4.560 0.000 . . . . . . A 21 G H5' . 34677 1 307 . 1 . 1 21 21 G H5'' H 1 4.459 0.000 . . . . . . A 21 G H5'' . 34677 1 308 . 1 . 1 21 21 G H8 H 1 7.993 0.002 . 1 . . . . A 21 G H8 . 34677 1 309 . 1 . 1 21 21 G H21 H 1 9.726 0.000 . . . . . . A 21 G H21 . 34677 1 310 . 1 . 1 21 21 G C1' C 13 93.257 0.044 . 1 . . . . A 21 G C1' . 34677 1 311 . 1 . 1 21 21 G C2' C 13 75.224 0.027 . 1 . . . . A 21 G C2' . 34677 1 312 . 1 . 1 21 21 G C3' C 13 76.544 0.000 . 1 . . . . A 21 G C3' . 34677 1 313 . 1 . 1 21 21 G C4' C 13 82.886 0.055 . 1 . . . . A 21 G C4' . 34677 1 314 . 1 . 1 21 21 G C5 C 13 118.011 0.013 . 1 . . . . A 21 G C5 . 34677 1 315 . 1 . 1 21 21 G C8 C 13 138.069 0.026 . 1 . . . . A 21 G C8 . 34677 1 316 . 1 . 1 21 21 G N2 N 15 82.016 0.004 . 1 . . . . A 21 G N2 . 34677 1 317 . 1 . 1 22 22 G H1 H 1 11.361 0.001 . 1 . . . . A 22 G H1 . 34677 1 318 . 1 . 1 22 22 G H1' H 1 6.129 0.000 . 1 . . . . A 22 G H1' . 34677 1 319 . 1 . 1 22 22 G H2' H 1 4.227 0.000 . 1 . . . . A 22 G H2' . 34677 1 320 . 1 . 1 22 22 G H3' H 1 4.491 0.002 . 1 . . . . A 22 G H3' . 34677 1 321 . 1 . 1 22 22 G H4' H 1 4.390 0.002 . 1 . . . . A 22 G H4' . 34677 1 322 . 1 . 1 22 22 G H5' H 1 4.667 0.001 . . . . . . A 22 G H5' . 34677 1 323 . 1 . 1 22 22 G H5'' H 1 4.155 0.000 . . . . . . A 22 G H5'' . 34677 1 324 . 1 . 1 22 22 G H8 H 1 7.833 0.000 . 1 . . . . A 22 G H8 . 34677 1 325 . 1 . 1 22 22 G C1' C 13 90.712 0.026 . 1 . . . . A 22 G C1' . 34677 1 326 . 1 . 1 22 22 G C2' C 13 78.271 0.009 . 1 . . . . A 22 G C2' . 34677 1 327 . 1 . 1 22 22 G C3' C 13 71.008 0.020 . 1 . . . . A 22 G C3' . 34677 1 328 . 1 . 1 22 22 G C4' C 13 84.433 0.006 . 1 . . . . A 22 G C4' . 34677 1 329 . 1 . 1 22 22 G C5 C 13 117.430 0.002 . 1 . . . . A 22 G C5 . 34677 1 330 . 1 . 1 22 22 G C5' C 13 66.215 0.005 . 1 . . . . A 22 G C5' . 34677 1 331 . 1 . 1 22 22 G C8 C 13 137.499 0.018 . 1 . . . . A 22 G C8 . 34677 1 332 . 1 . 1 22 22 G N2 N 15 82.272 0.002 . 1 . . . . A 22 G N2 . 34677 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34677 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; 395 peaks Assignment Shift (ppm) G1H1'-H1' 5.848 5.848 G1H1'-H8 5.848 8.129 G1H1'-G2H1' 5.847 5.981 G1H1'-G2H8 5.848 7.998 G1H2'-H1' 4.975 5.847 G1H2'-H8 4.976 8.128 G1H2'-G2H1' 4.978 5.980 G1H2'-G2H8 4.976 7.998 G1H3'-H1' 4.764 5.847 G1H3'-H8 4.764 8.129 G1H3'-G2H8 4.765 7.998 G1H4'-H1' 4.658 5.848 G1H4'-H8 4.660 8.129 G1H4'-G2H8 4.661 7.996 G1H5"-H1' 4.365 5.849 G1H5"-H8 4.365 8.128 G1H5"-G2H8 4.365 7.996 G1H5'-H1' 4.381 5.849 G1H5'-H8 4.382 8.128 G1H5'-G2H8 4.382 7.996 G1H8-H8 8.130 8.129 G1H8-G2H8 8.130 7.995 G2H1'-H1' 5.979 5.979 G2H1'-H8 5.979 7.998 G2H1'-G3H8 5.979 7.884 G2H2'-H1' 4.468 5.979 G2H2'-H1' 4.468 5.979 G2H2'-H8 4.468 7.996 G2H2'-G3H1' 4.467 6.085 G2H2'-G3H8 4.468 7.883 G2H4'-H1' 4.623 5.980 G2H4'-H8 4.621 7.997 G2H8-G1H8 7.997 8.129 G2H8-H8 7.997 7.997 G2H8-G3H8 7.997 7.883 G3H1'-H1' 6.087 6.087 G3H1'-H8 6.086 7.884 G3H1'-C4H6 6.085 7.683 G3H1'-A6H2 6.087 8.265 G3H2'-H1' 4.293 6.086 G3H2'-H8 4.293 7.884 G3H2'-C4H6 4.293 7.684 G3H3'-H1' 4.767 6.086 G3H3'-H8 4.767 7.885 G3H3'-C4H6 4.767 7.685 G3H4'-H1' 4.399 6.087 G3H4'-H8 4.397 7.885 G3H4'-C4H6 4.397 7.684 G3H5"-G2H1' 4.103 5.980 G3H5"-H1' 4.103 6.087 G3H5"-H8 4.102 7.884 G3H5'-H1' 4.611 6.084 G3H5'-H8 4.611 7.883 G3H8-G2H8 7.880 7.998 G3H8-H8 7.882 7.882 G3H8-C4H6 7.881 7.683 C4H1'-H1' 5.819 5.820 C4H1'-H6 5.820 7.683 C4H1'-A6H2 5.824 8.264 C4H2'-H1' 4.255 5.820 C4H2'-H6 4.254 7.684 C4H3'-H1' 4.531 5.820 C4H3'-H6 4.530 7.684 C4H3'-C5H6 4.530 7.795 C4H4'-H1' 4.216 5.821 C4H4'-H6 4.214 7.683 C4H4'-C5H6 4.215 7.796 C4H5-H5 5.844 5.844 C4H5-H6 5.844 7.683 C4H5"-H6 4.044 7.684 C4H6-G3H8 7.680 7.883 C4H6-H6 7.682 7.683 C5H1'-H1' 5.950 5.950 C5H1'-H6 5.949 7.796 C5H1'-A6H8 5.948 8.501 C5H2'-H1' 4.340 5.947 C5H2'-H6 4.338 7.796 C5H2'-A6H1' 4.343 6.108 C5H2'-A6H8 4.341 8.501 C5H3'-H1' 4.591 5.948 C5H3'-H6 4.588 7.796 C5H3'-A6H8 4.587 8.502 C5H4'-H1' 4.376 5.947 C5H4'-H6 4.376 7.793 C5H4'-A6H8 4.375 8.501 C5H5-H5 5.988 5.988 C5H5-H6 5.988 7.795 C5H5-A6H1' 5.988 6.111 C5H5-A6H2 5.989 8.264 C5H5"-C4H1' 4.068 5.820 C5H5"-H1' 4.068 5.949 C5H5"-H6 4.068 7.795 C5H5"-A6H8 4.069 8.501 C5H5'-C4H1' 4.106 5.821 C5H5'-H1' 4.105 5.948 C5H5'-H6 4.104 7.796 C5H5'-A6H8 4.110 8.501 C5H6-H6 7.796 7.796 C5H6-A6H8 7.801 8.501 A6H1'-H1' 6.108 6.109 A6H1'-H2 6.109 8.264 A6H1'-H8 6.111 8.501 A6H1'-U7H6 6.113 7.792 A6H2-H2 8.264 8.264 A6H2'-H1' 4.894 6.110 A6H2'-H8 4.896 8.501 A6H2'-U7H1' 4.893 5.905 A6H2'-U7H6 4.895 7.794 A6H2'-G9H1' 4.894 5.840 A6H3'-H1' 4.822 6.108 A6H3'-H8 4.827 8.501 A6H3'-U7H6 4.826 7.793 A6H4'-H1' 4.591 6.108 A6H4'-H8 4.593 8.501 A6H5"-H1' 4.215 6.108 A6H5"-H8 4.215 8.501 A6H5'-H1' 4.271 6.107 A6H5'-H8 4.270 8.501 A6H8-H8 8.501 8.501 U7H1'-A6H2 5.903 8.265 U7H1'-H1' 5.900 5.901 U7H1'-H6 5.901 7.791 U7H1'-G8H8 5.902 8.028 U7H2'-H1' 4.352 5.902 U7H2'-H6 4.352 7.793 U7H2'-G8H8 4.353 8.029 U7H3'-H1' 4.651 5.902 U7H3'-H6 4.650 7.793 U7H3'-G8H8 4.649 8.028 U7H4'-H1' 4.407 5.902 U7H4'-H6 4.409 7.794 U7H4'-G8H8 4.408 8.028 U7H5-A6H1' 5.795 6.111 U7H5-A6H8 5.793 8.502 U7H5-H5 5.798 5.798 U7H5-H6 5.798 7.792 U7H5"-H6 4.085 7.793 U7H5'-H6 4.121 7.794 U7H5'-G8H8 4.119 8.029 U7H6-A6H8 7.793 8.502 U7H6-H6 7.792 7.792 G8H1'-H1' 5.904 5.904 G8H1'-H8 5.903 8.028 G8H1'-G9H8 5.902 8.108 G8H2'-H1' 4.989 5.902 G8H2'-H8 4.988 8.029 G8H3'-H1' 4.934 5.902 G8H3'-H8 4.935 8.029 G8H4'-H1' 4.545 5.902 G8H4'-H8 4.548 8.029 G8H4'-G9H1' 4.542 5.840 G8H4'-G9H8 4.543 8.108 G8H5"-H8 4.244 8.029 G8H5'-H8 4.472 8.030 G8H8-H8 8.029 8.029 G9H1'-H1' 5.839 5.838 G9H1'-H8 5.838 8.108 G9H1'-G10H1' 5.840 5.979 G9H1'-G10H8 5.839 7.978 G9H2'-H1' 5.015 5.839 G9H2'-H8 5.014 8.108 G9H2'-G10H1' 5.015 5.977 G9H2'-G10H8 5.014 7.977 G9H3'-H1' 4.780 5.841 G9H3'-H8 4.785 8.108 G9H3'-G10H8 4.785 7.977 G9H4'-H1' 4.624 5.839 G9H4'-H8 4.623 8.108 G9H4'-G10H8 4.624 7.979 G9H5"-H1' 4.341 5.841 G9H5"-H8 4.341 8.108 G9H5"-G10H8 4.341 7.978 G9H5'-H1' 4.350 5.841 G9H5'-H8 4.350 8.108 G9H5'-G10H8 4.350 7.977 G9H8-H8 8.108 8.110 G9H8-G10H8 8.108 7.979 G10H1'-H1' 5.978 5.979 G10H1'-H8 5.977 7.977 G10H1'-G11H8 5.977 7.922 G10H2'-H1' 4.697 5.977 G10H2'-H8 4.698 7.977 G10H2'-G11H8 4.697 7.922 G10H4'-H8 4.641 7.978 G10H5"-H8 4.450 7.977 G10H5'-H8 4.535 7.977 G10H8-G9H8 7.978 8.110 G10H8-H8 7.979 7.979 G11H1'-H1' 6.211 6.211 G11H1'-H8 6.211 7.921 G11H2'-H1' 4.665 6.211 G11H2'-H8 4.666 7.922 G11H3'-H1' 4.806 6.211 G11H3'-H8 4.806 7.921 G11H4'-H1' 4.771 6.211 G11H4'-H8 4.769 7.922 G11H5"-H1' 4.101 6.212 G11H5"-H8 4.099 7.922 G11H5'-H1' 4.806 6.212 G11H5'-H8 4.806 7.921 G11H8-H8 7.921 7.921 U12H1'-H1' 6.236 6.233 U12H1'-H6 6.237 7.996 U12H2'-H1' 4.506 6.237 U12H2'-H6 4.504 7.994 U12H3'-G11H1' 4.939 6.211 U12H3'-H1' 4.939 6.237 U12H3'-H6 4.941 7.994 U12H4'-H1' 4.761 6.236 U12H4'-H6 4.765 7.993 U12H4'-G13H8 4.760 7.856 U12H5-H5 6.043 6.043 U12H5-H6 6.044 7.995 U12H5"-G11H1' 4.359 6.212 U12H5"-H1' 4.360 6.238 U12H5'-G11H1' 4.410 6.212 U12H5'-H1' 4.405 6.237 U12H6-H6 7.995 7.995 G13H1'-H1' 5.780 5.780 G13H1'-H8 5.780 7.855 G13H1'-G14H8 5.781 7.927 G13H2'-H1' 4.982 5.781 G13H2'-H8 4.982 7.855 G13H2'-G14H1' 4.983 5.971 G13H2'-G14H8 4.982 7.927 G13H3'-H1' 4.680 5.781 G13H3'-H8 4.682 7.856 G13H3'-G14H8 4.680 7.928 G13H4'-H1' 4.591 5.781 G13H4'-H8 4.591 7.855 G13H5"-H1' 4.354 5.782 G13H5"-H8 4.354 7.855 G13H5'-H1' 4.450 5.782 G13H5'-H8 4.450 7.857 G13H8-H8 7.855 7.855 G14H1'-H1' 5.968 5.968 G14H1'-H8 5.969 7.925 G14H1'-G15H8 5.969 7.906 G14H2'-H1' 4.441 5.969 G14H2'-H8 4.442 7.927 G14H2'-G15H8 4.441 7.907 G14H3'-H1' 4.867 5.970 G14H3'-H8 4.866 7.928 G14H3'-G15H8 4.866 7.907 G14H4'-H1' 4.584 5.968 G14H4'-H8 4.584 7.928 G14H5"-H1' 4.246 5.968 G14H5"-H8 4.248 7.927 G14H5'-H1' 4.686 5.969 G14H5'-H8 4.686 7.928 G14H8-H8 7.926 7.926 G15H1'-H1' 6.024 6.026 G15H1'-H8 6.027 7.906 G15H2'-H1' 4.307 6.029 G15H2'-H8 4.307 7.907 G15H2'-A16H8 4.307 8.420 G15H3'-H1' 4.753 6.029 G15H3'-H8 4.756 7.907 G15H4'-H1' 4.248 6.029 G15H4'-H8 4.248 7.907 G15H4'-A16H8 4.250 8.420 G15H5"-G14H1' 3.988 5.968 G15H5"-H1' 3.989 6.029 G15H5"-H8 3.989 7.907 G15H5"-A16H8 3.991 8.420 G15H5'-H1' 4.503 6.027 G15H5'-H8 4.501 7.907 G15H5'-A16H8 4.503 8.420 G15H8-H8 7.906 7.907 A16H1'-H1' 6.039 6.039 A16H1'-H2 6.038 8.153 A16H1'-H8 6.040 8.420 A16H1'-G17H8 6.042 8.102 A16H2-H2 8.152 8.152 A16H2'-H1' 4.773 6.037 A16H2'-H8 4.773 8.420 A16H3'-H1' 4.744 6.037 A16H3'-H8 4.743 8.419 A16H3'-G17H8 4.744 8.102 A16H4'-H1' 4.465 6.039 A16H4'-H8 4.461 8.420 A16H4'-G17H8 4.462 8.103 A16H5"-H1' 3.973 6.036 A16H5"-H8 3.974 8.420 A16H5"-G17H1' 3.973 5.965 A16H5"-G17H8 3.971 8.102 A16H5'-H1' 4.067 6.035 A16H5'-H8 4.064 8.420 A16H5'-G17H1' 4.061 5.965 A16H5'-G17H8 4.065 8.102 A16H8-H8 8.419 8.420 G17H1'-H1' 5.963 5.963 G17H1'-H8 5.963 8.102 G17H2'-H1' 4.936 5.962 G17H2'-H8 4.936 8.102 G17H2'-C18H6 4.935 7.865 G17H3'-H1' 4.883 5.964 G17H3'-H8 4.885 8.102 G17H3'-C18H6 4.884 7.868 G17H4'-H1' 4.576 5.964 G17H4'-H8 4.577 8.102 G17H5"-H1' 4.255 5.965 G17H5"-H8 4.258 8.103 G17H5'-H1' 4.317 5.965 G17H5'-H8 4.318 8.103 G17H8-H8 8.101 8.101 C18H1'-H1' 6.025 6.027 C18H1'-H6 6.025 7.868 C18H2'-H1' 4.438 6.027 C18H2'-H6 4.437 7.867 C18H3'-H1' 4.688 6.028 C18H3'-H6 4.688 7.868 C18H3'-U19H5 4.688 5.748 C18H3'-U19H6 4.689 7.809 C18H4'-H1' 4.504 6.027 C18H4'-H6 4.503 7.867 C18H4'-U19H5 4.504 5.745 C18H5-H5 5.979 5.979 C18H5-H6 5.978 7.868 C18H5"-H1' 4.230 6.026 C18H5"-H6 4.230 7.867 C18H5"-U19H5 4.230 5.747 C18H5'-H1' 4.319 6.027 C18H5'-H6 4.319 7.867 C18H6-H6 7.867 7.867 U19H1'-A16H8 5.890 8.420 U19H1'-H1' 5.887 5.887 U19H1'-H6 5.886 7.810 U19H1'-G20H8 5.891 8.116 U19H2'-A16H2 4.463 8.153 U19H2'-H1' 4.466 5.888 U19H2'-H5 4.462 5.746 U19H2'-H6 4.462 7.809 U19H2'-G20H8 4.461 8.115 U19H3'-H1' 4.762 5.888 U19H3'-H5 4.765 5.747 U19H3'-H6 4.765 7.809 U19H4'-H1' 4.453 5.888 U19H4'-H5 4.448 5.746 U19H4'-H6 4.449 7.808 U19H5-A16H8 5.747 8.419 U19H5-C18H5 5.747 5.979 U19H5-H5 5.748 5.748 U19H5-H6 5.748 7.810 U19H5"-H6 4.182 7.807 U19H5'-H6 4.280 7.808 U19H6-A16H8 7.810 8.420 U19H6-H6 7.809 7.810 G20H1'-H1' 5.837 5.837 G20H1'-H8 5.836 8.116 G20H1'-G21H1' 5.837 6.041 G20H1'-G21H8 5.837 7.993 G20H2'-H1' 4.962 5.836 G20H2'-H8 4.962 8.114 G20H2'-G21H1' 4.960 6.041 G20H2'-G21H8 4.965 7.993 G20H3'-H1' 4.716 5.836 G20H3'-H8 4.716 8.114 G20H3'-G21H8 4.717 7.993 G20H4'-H1' 4.608 5.836 G20H4'-H8 4.607 8.115 G20H5"-H1' 4.272 5.836 G20H5"-H8 4.271 8.115 G20H5'-H1' 4.287 5.837 G20H5'-H8 4.287 8.115 G20H8-H8 8.112 8.113 G21H1'-G1H8 6.042 8.130 G21H1'-H1' 6.040 6.041 G21H1'-H8 6.041 7.997 G21H1'-G22H8 6.040 7.834 G21H2'-H1' 4.511 6.041 G21H2'-H8 4.513 7.992 G21H2'-G22H1' 4.510 6.130 G21H2'-G22H8 4.511 7.833 G21H3'-H8 4.809 7.993 G21H3'-G22H8 4.807 7.833 G21H4'-H8 4.636 7.994 G21H5"-H8 4.459 7.995 G21H5'-H8 4.560 7.994 G21H8-G20H8 7.988 8.113 G21H8-H8 7.990 7.993 G22H1'-H1' 6.130 6.129 G22H1'-H8 6.129 7.834 G22H2'-H1' 4.227 6.129 G22H2'-H8 4.227 7.833 G22H3'-H1' 4.488 6.130 G22H3'-H8 4.493 7.833 G22H4'-H1' 4.388 6.129 G22H4'-H8 4.392 7.834 G22H5"-H1' 4.156 6.130 G22H5"-H8 4.155 7.833 G22H5'-H1' 4.666 6.129 G22H5'-H8 4.667 7.834 G22H8-G21H8 7.833 7.993 G22H8-H8 7.833 7.834 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 8620.689 Hz . . . 6301.26 . . 34677 1 2 . . H 1 H . . 8620.691 Hz . . . 6301.26 . . 34677 1 stop_ save_