data_34670 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34670 _Entry.Title ; NMR Structure of the U3 RNA G-quadruplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-22 _Entry.Accession_date 2021-09-22 _Entry.Last_release_date 2021-10-25 _Entry.Original_release_date 2021-10-25 _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 J. Marquevielle J. . . . 34670 2 S. Amrane S. . . . 34670 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HIV-1 . 34670 VIRUS . 34670 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34670 spectral_peak_list 1 34670 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 134 34670 '15N chemical shifts' 12 34670 '1H chemical shifts' 177 34670 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 . . 2023-03-28 . original BMRB . 34670 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7PS8 'BMRB Entry Tracking System' 34670 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34670 _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 ; NMR Structure of the U3 RNA G-quadruplex ; _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 J. Marquevielle J. . . . 34670 1 2 S. Amrane S. . . . 34670 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34670 _Assembly.ID 1 _Assembly.Name "RNA (5'-R(*CP*AP*GP*GP*GP*AP*GP*GP*UP*GP*UP*GP*GP*CP*CP*UP*GP*GP*GP*CP*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 . . . . . . 34670 1 2 unit_2 2 $entity_K B A no . . . . . . 34670 1 3 unit_3 2 $entity_K C A no . . . . . . 34670 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34670 _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 ; CAGGGAGGUGUGGCCUGGGC GGG ; _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 23 _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 7585.560 _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 . C . 34670 1 2 . A . 34670 1 3 . G . 34670 1 4 . G . 34670 1 5 . G . 34670 1 6 . A . 34670 1 7 . G . 34670 1 8 . G . 34670 1 9 . U . 34670 1 10 . G . 34670 1 11 . U . 34670 1 12 . G . 34670 1 13 . G . 34670 1 14 . C . 34670 1 15 . C . 34670 1 16 . U . 34670 1 17 . G . 34670 1 18 . G . 34670 1 19 . G . 34670 1 20 . C . 34670 1 21 . G . 34670 1 22 . G . 34670 1 23 . G . 34670 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 . C 1 1 34670 1 . A 2 2 34670 1 . G 3 3 34670 1 . G 4 4 34670 1 . G 5 5 34670 1 . A 6 6 34670 1 . G 7 7 34670 1 . G 8 8 34670 1 . U 9 9 34670 1 . G 10 10 34670 1 . U 11 11 34670 1 . G 12 12 34670 1 . G 13 13 34670 1 . C 14 14 34670 1 . C 15 15 34670 1 . U 16 16 34670 1 . G 17 17 34670 1 . G 18 18 34670 1 . G 19 19 34670 1 . C 20 20 34670 1 . G 21 21 34670 1 . G 22 22 34670 1 . G 23 23 34670 1 stop_ save_ save_entity_K _Entity.Sf_category entity _Entity.Sf_framecode entity_K _Entity.Entry_ID 34670 _Entity.ID 2 _Entity.BMRB_code K _Entity.Name entity_K _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID K _Entity.Nonpolymer_comp_label $chem_comp_K _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 39.098 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'POTASSIUM ION' BMRB 34670 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'POTASSIUM ION' BMRB 34670 2 K 'Three letter code' 34670 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 K $chem_comp_K 34670 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34670 _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 . 587638 organism . 'HIV-1 06TG.HT008' 'HIV-1 06TG.HT008' . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 34670 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 34670 _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' . . . . . . . . . . . . . . . . 34670 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_K _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_K _Chem_comp.Entry_ID 34670 _Chem_comp.ID K _Chem_comp.Provenance PDB _Chem_comp.Name 'POTASSIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code K _Chem_comp.PDB_code K _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code K _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/K/q+1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula K _Chem_comp.Formula_weight 39.098 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/K/q+1 InChI InChI 1.03 34670 K NPYPAHLBTDXSSS-UHFFFAOYSA-N InChIKey InChI 1.03 34670 K [K+] SMILES ACDLabs 10.04 34670 K [K+] SMILES CACTVS 3.341 34670 K [K+] SMILES 'OpenEye OEToolkits' 1.5.0 34670 K [K+] SMILES_CANONICAL CACTVS 3.341 34670 K [K+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34670 K stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID potassium 'SYSTEMATIC NAME' ACDLabs 10.04 34670 K 'potassium(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34670 K stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID K K K K . K . . N 1 . . . 1 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 34670 K stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34670 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM 1H rHIVpro3, 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 rHIVpro3 1H . . 1 $entity_1 . . 1.5 . . mM . . . . 34670 1 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 34670 _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' 35 . mM 34670 1 pH 6.9 . pH 34670 1 pressure 1 . atm 34670 1 temperature 310 . K 34670 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34670 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34670 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34670 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34670 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34670 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34670 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34670 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34670 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34670 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34670 _Software.ID 4 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _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 Kollman' . . 34670 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34670 4 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 34670 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34670 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 34670 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 34670 _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 NEO' . 950 . . . 34670 1 2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 700 . . . 34670 1 3 NMR_spectrometer_3 Bruker 'AVANCE NEO' . 600 . . . 34670 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 34670 _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 NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34670 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34670 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34670 1 4 '2D 1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34670 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 34670 _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 H 1 water protons . . . . ppm 4.70 internal indirect 1.0 . . . . . 34670 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 34670 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $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 . _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 NOESY' . . . 34670 1 3 '2D 1H-13C HSQC' . . . 34670 1 4 '2D 1H-13C HMBC' . . . 34670 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 34670 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 C H1' H 1 5.505 0.003 . . . . . . A 1 C H1' . 34670 1 2 . 1 . 1 1 1 C H2' H 1 3.909 0.004 . . . . . . A 1 C H2' . 34670 1 3 . 1 . 1 1 1 C H3' H 1 4.215 0.003 . . . . . . A 1 C H3' . 34670 1 4 . 1 . 1 1 1 C H4' H 1 3.968 0.004 . . . . . . A 1 C H4' . 34670 1 5 . 1 . 1 1 1 C H5 H 1 5.620 0.006 . . . . . . A 1 C H5 . 34670 1 6 . 1 . 1 1 1 C H5' H 1 3.562 0.006 . . . . . . A 1 C H5' . 34670 1 7 . 1 . 1 1 1 C H5'' H 1 3.494 0.004 . . . . . . A 1 C H5'' . 34670 1 8 . 1 . 1 1 1 C H6 H 1 7.380 0.013 . . . . . . A 1 C H6 . 34670 1 9 . 1 . 1 1 1 C C1' C 13 89.600 0.000 . . . . . . A 1 C C1' . 34670 1 10 . 1 . 1 1 1 C C2' C 13 73.122 0.000 . . . . . . A 1 C C2' . 34670 1 11 . 1 . 1 1 1 C C3' C 13 72.331 0.000 . . . . . . A 1 C C3' . 34670 1 12 . 1 . 1 1 1 C C4' C 13 83.495 0.000 . . . . . . A 1 C C4' . 34670 1 13 . 1 . 1 1 1 C C5 C 13 95.868 0.000 . . . . . . A 1 C C5 . 34670 1 14 . 1 . 1 1 1 C C5' C 13 60.698 0.014 . . . . . . A 1 C C5' . 34670 1 15 . 1 . 1 1 1 C C6 C 13 140.382 0.000 . . . . . . A 1 C C6 . 34670 1 16 . 1 . 1 2 2 A H1' H 1 5.584 0.003 . . . . . . A 2 A H1' . 34670 1 17 . 1 . 1 2 2 A H2 H 1 7.934 0.003 . . . . . . A 2 A H2 . 34670 1 18 . 1 . 1 2 2 A H2' H 1 4.412 0.002 . . . . . . A 2 A H2' . 34670 1 19 . 1 . 1 2 2 A H3' H 1 4.704 0.001 . . . . . . A 2 A H3' . 34670 1 20 . 1 . 1 2 2 A H4' H 1 4.378 0.003 . . . . . . A 2 A H4' . 34670 1 21 . 1 . 1 2 2 A H5' H 1 3.984 0.004 . . . . . . A 2 A H5' . 34670 1 22 . 1 . 1 2 2 A H5'' H 1 3.909 0.003 . . . . . . A 2 A H5'' . 34670 1 23 . 1 . 1 2 2 A H8 H 1 8.038 0.004 . . . . . . A 2 A H8 . 34670 1 24 . 1 . 1 2 2 A C1' C 13 87.281 0.000 . . . . . . A 2 A C1' . 34670 1 25 . 1 . 1 2 2 A C2 C 13 152.460 0.000 . . . . . . A 2 A C2 . 34670 1 26 . 1 . 1 2 2 A C3' C 13 73.854 0.000 . . . . . . A 2 A C3' . 34670 1 27 . 1 . 1 2 2 A C4' C 13 82.397 0.000 . . . . . . A 2 A C4' . 34670 1 28 . 1 . 1 2 2 A C5' C 13 64.990 0.010 . . . . . . A 2 A C5' . 34670 1 29 . 1 . 1 2 2 A C8 C 13 140.953 0.000 . . . . . . A 2 A C8 . 34670 1 30 . 1 . 1 3 3 G H1 H 1 11.811 0.004 . . . . . . A 3 G H1 . 34670 1 31 . 1 . 1 3 3 G H1' H 1 5.838 0.003 . . . . . . A 3 G H1' . 34670 1 32 . 1 . 1 3 3 G H2' H 1 5.001 0.005 . . . . . . A 3 G H2' . 34670 1 33 . 1 . 1 3 3 G H3' H 1 4.933 0.003 . . . . . . A 3 G H3' . 34670 1 34 . 1 . 1 3 3 G H4' H 1 4.585 0.004 . . . . . . A 3 G H4' . 34670 1 35 . 1 . 1 3 3 G H5' H 1 4.255 0.002 . . . . . . A 3 G H5' . 34670 1 36 . 1 . 1 3 3 G H5'' H 1 4.205 0.002 . . . . . . A 3 G H5'' . 34670 1 37 . 1 . 1 3 3 G H8 H 1 8.075 0.002 . . . . . . A 3 G H8 . 34670 1 38 . 1 . 1 3 3 G C1' C 13 84.608 0.000 . . . . . . A 3 G C1' . 34670 1 39 . 1 . 1 3 3 G C2' C 13 72.182 0.000 . . . . . . A 3 G C2' . 34670 1 40 . 1 . 1 3 3 G C4' C 13 80.081 0.000 . . . . . . A 3 G C4' . 34670 1 41 . 1 . 1 3 3 G C5 C 13 115.335 0.004 . . . . . . A 3 G C5 . 34670 1 42 . 1 . 1 3 3 G C8 C 13 135.079 0.000 . . . . . . A 3 G C8 . 34670 1 43 . 1 . 1 3 3 G N1 N 15 144.238 0.000 . . . . . . A 3 G N1 . 34670 1 44 . 1 . 1 4 4 G H1 H 1 11.175 0.003 . . . . . . A 4 G H1 . 34670 1 45 . 1 . 1 4 4 G H1' H 1 5.892 0.003 . . . . . . A 4 G H1' . 34670 1 46 . 1 . 1 4 4 G H2' H 1 4.852 0.001 . . . . . . A 4 G H2' . 34670 1 47 . 1 . 1 4 4 G H3' H 1 4.730 0.002 . . . . . . A 4 G H3' . 34670 1 48 . 1 . 1 4 4 G H8 H 1 7.916 0.003 . . . . . . A 4 G H8 . 34670 1 49 . 1 . 1 4 4 G H21 H 1 9.222 0.005 . . . . . . A 4 G H21 . 34670 1 50 . 1 . 1 4 4 G C1' C 13 87.942 0.000 . . . . . . A 4 G C1' . 34670 1 51 . 1 . 1 4 4 G C2' C 13 72.108 0.000 . . . . . . A 4 G C2' . 34670 1 52 . 1 . 1 4 4 G C3' C 13 73.474 0.000 . . . . . . A 4 G C3' . 34670 1 53 . 1 . 1 4 4 G C5 C 13 114.594 0.005 . . . . . . A 4 G C5 . 34670 1 54 . 1 . 1 4 4 G C8 C 13 135.514 0.000 . . . . . . A 4 G C8 . 34670 1 55 . 1 . 1 4 4 G N1 N 15 142.195 0.000 . . . . . . A 4 G N1 . 34670 1 56 . 1 . 1 5 5 G H1 H 1 11.143 0.003 . . . . . . A 5 G H1 . 34670 1 57 . 1 . 1 5 5 G H1' H 1 6.128 0.006 . . . . . . A 5 G H1' . 34670 1 58 . 1 . 1 5 5 G H2' H 1 4.778 0.000 . . . . . . A 5 G H2' . 34670 1 59 . 1 . 1 5 5 G H3' H 1 5.069 0.003 . . . . . . A 5 G H3' . 34670 1 60 . 1 . 1 5 5 G H4' H 1 4.292 0.001 . . . . . . A 5 G H4' . 34670 1 61 . 1 . 1 5 5 G H5' H 1 4.736 0.002 . . . . . . A 5 G H5' . 34670 1 62 . 1 . 1 5 5 G H5'' H 1 4.697 0.003 . . . . . . A 5 G H5'' . 34670 1 63 . 1 . 1 5 5 G H8 H 1 7.676 0.002 . . . . . . A 5 G H8 . 34670 1 64 . 1 . 1 5 5 G C1' C 13 85.589 0.000 . . . . . . A 5 G C1' . 34670 1 65 . 1 . 1 5 5 G C2' C 13 74.292 0.000 . . . . . . A 5 G C2' . 34670 1 66 . 1 . 1 5 5 G C3' C 13 77.745 0.000 . . . . . . A 5 G C3' . 34670 1 67 . 1 . 1 5 5 G C4' C 13 83.428 0.000 . . . . . . A 5 G C4' . 34670 1 68 . 1 . 1 5 5 G C5 C 13 113.511 0.000 . . . . . . A 5 G C5 . 34670 1 69 . 1 . 1 5 5 G C8 C 13 136.347 0.000 . . . . . . A 5 G C8 . 34670 1 70 . 1 . 1 5 5 G N1 N 15 144.629 0.000 . . . . . . A 5 G N1 . 34670 1 71 . 1 . 1 6 6 A H1' H 1 6.342 0.003 . . . . . . A 6 A H1' . 34670 1 72 . 1 . 1 6 6 A H2 H 1 8.368 0.002 . . . . . . A 6 A H2 . 34670 1 73 . 1 . 1 6 6 A H2' H 1 4.997 0.004 . . . . . . A 6 A H2' . 34670 1 74 . 1 . 1 6 6 A H3' H 1 5.086 0.004 . . . . . . A 6 A H3' . 34670 1 75 . 1 . 1 6 6 A H4' H 1 4.845 0.003 . . . . . . A 6 A H4' . 34670 1 76 . 1 . 1 6 6 A H5' H 1 4.523 0.004 . . . . . . A 6 A H5' . 34670 1 77 . 1 . 1 6 6 A H5'' H 1 4.399 0.002 . . . . . . A 6 A H5'' . 34670 1 78 . 1 . 1 6 6 A H8 H 1 8.622 0.001 . . . . . . A 6 A H8 . 34670 1 79 . 1 . 1 6 6 A C1' C 13 85.796 0.000 . . . . . . A 6 A C1' . 34670 1 80 . 1 . 1 6 6 A C2 C 13 153.262 0.000 . . . . . . A 6 A C2 . 34670 1 81 . 1 . 1 6 6 A C2' C 13 74.614 0.000 . . . . . . A 6 A C2' . 34670 1 82 . 1 . 1 6 6 A C3' C 13 77.319 0.000 . . . . . . A 6 A C3' . 34670 1 83 . 1 . 1 6 6 A C4' C 13 83.986 0.000 . . . . . . A 6 A C4' . 34670 1 84 . 1 . 1 6 6 A C8 C 13 139.653 0.000 . . . . . . A 6 A C8 . 34670 1 85 . 1 . 1 7 7 G H1 H 1 11.605 0.004 . . . . . . A 7 G H1 . 34670 1 86 . 1 . 1 7 7 G H1' H 1 5.726 0.014 . . . . . . A 7 G H1' . 34670 1 87 . 1 . 1 7 7 G H2' H 1 4.711 0.000 . . . . . . A 7 G H2' . 34670 1 88 . 1 . 1 7 7 G H3' H 1 4.896 0.007 . . . . . . A 7 G H3' . 34670 1 89 . 1 . 1 7 7 G H4' H 1 4.563 0.003 . . . . . . A 7 G H4' . 34670 1 90 . 1 . 1 7 7 G H5' H 1 4.393 0.000 . . . . . . A 7 G H5' . 34670 1 91 . 1 . 1 7 7 G H5'' H 1 4.245 0.000 . . . . . . A 7 G H5'' . 34670 1 92 . 1 . 1 7 7 G H8 H 1 7.864 0.001 . . . . . . A 7 G H8 . 34670 1 93 . 1 . 1 7 7 G C1' C 13 87.788 0.000 . . . . . . A 7 G C1' . 34670 1 94 . 1 . 1 7 7 G C2' C 13 72.803 0.000 . . . . . . A 7 G C2' . 34670 1 95 . 1 . 1 7 7 G C5 C 13 116.358 0.005 . . . . . . A 7 G C5 . 34670 1 96 . 1 . 1 7 7 G C8 C 13 135.165 0.000 . . . . . . A 7 G C8 . 34670 1 97 . 1 . 1 7 7 G N1 N 15 144.463 0.000 . . . . . . A 7 G N1 . 34670 1 98 . 1 . 1 8 8 G H1 H 1 11.528 0.004 . . . . . . A 8 G H1 . 34670 1 99 . 1 . 1 8 8 G H1' H 1 5.948 0.003 . . . . . . A 8 G H1' . 34670 1 100 . 1 . 1 8 8 G H2' H 1 4.871 0.003 . . . . . . A 8 G H2' . 34670 1 101 . 1 . 1 8 8 G H3' H 1 4.959 0.002 . . . . . . A 8 G H3' . 34670 1 102 . 1 . 1 8 8 G H4' H 1 4.648 0.001 . . . . . . A 8 G H4' . 34670 1 103 . 1 . 1 8 8 G H5' H 1 4.252 0.001 . . . . . . A 8 G H5' . 34670 1 104 . 1 . 1 8 8 G H5'' H 1 4.229 0.000 . . . . . . A 8 G H5'' . 34670 1 105 . 1 . 1 8 8 G H8 H 1 8.026 0.003 . . . . . . A 8 G H8 . 34670 1 106 . 1 . 1 8 8 G C1' C 13 85.739 0.000 . . . . . . A 8 G C1' . 34670 1 107 . 1 . 1 8 8 G C2' C 13 76.710 0.000 . . . . . . A 8 G C2' . 34670 1 108 . 1 . 1 8 8 G C3' C 13 75.089 0.000 . . . . . . A 8 G C3' . 34670 1 109 . 1 . 1 8 8 G C4' C 13 81.679 0.000 . . . . . . A 8 G C4' . 34670 1 110 . 1 . 1 8 8 G C5 C 13 114.403 0.010 . . . . . . A 8 G C5 . 34670 1 111 . 1 . 1 8 8 G C8 C 13 135.775 0.000 . . . . . . A 8 G C8 . 34670 1 112 . 1 . 1 8 8 G N1 N 15 143.456 0.000 . . . . . . A 8 G N1 . 34670 1 113 . 1 . 1 9 9 U H1' H 1 6.086 0.004 . . . . . . A 9 U H1' . 34670 1 114 . 1 . 1 9 9 U H2' H 1 4.571 0.003 . . . . . . A 9 U H2' . 34670 1 115 . 1 . 1 9 9 U H3' H 1 4.732 0.003 . . . . . . A 9 U H3' . 34670 1 116 . 1 . 1 9 9 U H4' H 1 4.498 0.004 . . . . . . A 9 U H4' . 34670 1 117 . 1 . 1 9 9 U H5 H 1 5.982 0.005 . . . . . . A 9 U H5 . 34670 1 118 . 1 . 1 9 9 U H5' H 1 4.270 0.002 . . . . . . A 9 U H5' . 34670 1 119 . 1 . 1 9 9 U H5'' H 1 4.208 0.001 . . . . . . A 9 U H5'' . 34670 1 120 . 1 . 1 9 9 U H6 H 1 7.889 0.000 . . . . . . A 9 U H6 . 34670 1 121 . 1 . 1 9 9 U C1' C 13 87.251 0.000 . . . . . . A 9 U C1' . 34670 1 122 . 1 . 1 9 9 U C2' C 13 72.335 0.000 . . . . . . A 9 U C2' . 34670 1 123 . 1 . 1 9 9 U C3' C 13 74.589 0.000 . . . . . . A 9 U C3' . 34670 1 124 . 1 . 1 9 9 U C4' C 13 84.029 0.000 . . . . . . A 9 U C4' . 34670 1 125 . 1 . 1 9 9 U C5 C 13 103.048 0.000 . . . . . . A 9 U C5 . 34670 1 126 . 1 . 1 9 9 U C6 C 13 141.930 0.000 . . . . . . A 9 U C6 . 34670 1 127 . 1 . 1 10 10 G H1' H 1 5.578 0.003 . . . . . . A 10 G H1' . 34670 1 128 . 1 . 1 10 10 G H2' H 1 4.059 0.003 . . . . . . A 10 G H2' . 34670 1 129 . 1 . 1 10 10 G H3' H 1 4.533 0.003 . . . . . . A 10 G H3' . 34670 1 130 . 1 . 1 10 10 G H4' H 1 3.583 0.005 . . . . . . A 10 G H4' . 34670 1 131 . 1 . 1 10 10 G H5' H 1 4.235 0.004 . . . . . . A 10 G H5' . 34670 1 132 . 1 . 1 10 10 G H5'' H 1 3.986 0.003 . . . . . . A 10 G H5'' . 34670 1 133 . 1 . 1 10 10 G H8 H 1 7.847 0.004 . . . . . . A 10 G H8 . 34670 1 134 . 1 . 1 10 10 G C1' C 13 84.916 0.000 . . . . . . A 10 G C1' . 34670 1 135 . 1 . 1 10 10 G C2' C 13 76.551 0.000 . . . . . . A 10 G C2' . 34670 1 136 . 1 . 1 10 10 G C3' C 13 76.583 0.000 . . . . . . A 10 G C3' . 34670 1 137 . 1 . 1 10 10 G C4' C 13 83.716 0.000 . . . . . . A 10 G C4' . 34670 1 138 . 1 . 1 10 10 G C5 C 13 113.907 0.000 . . . . . . A 10 G C5 . 34670 1 139 . 1 . 1 10 10 G C5' C 13 65.932 0.010 . . . . . . A 10 G C5' . 34670 1 140 . 1 . 1 10 10 G C8 C 13 136.228 0.000 . . . . . . A 10 G C8 . 34670 1 141 . 1 . 1 11 11 U H1' H 1 5.626 0.002 . . . . . . A 11 U H1' . 34670 1 142 . 1 . 1 11 11 U H2' H 1 3.935 0.004 . . . . . . A 11 U H2' . 34670 1 143 . 1 . 1 11 11 U H3' H 1 4.435 0.003 . . . . . . A 11 U H3' . 34670 1 144 . 1 . 1 11 11 U H4' H 1 4.212 0.004 . . . . . . A 11 U H4' . 34670 1 145 . 1 . 1 11 11 U H5 H 1 5.606 0.003 . . . . . . A 11 U H5 . 34670 1 146 . 1 . 1 11 11 U H5' H 1 3.487 0.006 . . . . . . A 11 U H5' . 34670 1 147 . 1 . 1 11 11 U H5'' H 1 2.756 0.003 . . . . . . A 11 U H5'' . 34670 1 148 . 1 . 1 11 11 U H6 H 1 7.412 0.011 . . . . . . A 11 U H6 . 34670 1 149 . 1 . 1 11 11 U C1' C 13 87.211 0.000 . . . . . . A 11 U C1' . 34670 1 150 . 1 . 1 11 11 U C2' C 13 75.460 0.000 . . . . . . A 11 U C2' . 34670 1 151 . 1 . 1 11 11 U C3' C 13 75.726 0.000 . . . . . . A 11 U C3' . 34670 1 152 . 1 . 1 11 11 U C4' C 13 83.197 0.000 . . . . . . A 11 U C4' . 34670 1 153 . 1 . 1 11 11 U C5 C 13 101.328 0.000 . . . . . . A 11 U C5 . 34670 1 154 . 1 . 1 11 11 U C5' C 13 64.538 0.002 . . . . . . A 11 U C5' . 34670 1 155 . 1 . 1 11 11 U C6 C 13 141.257 0.000 . . . . . . A 11 U C6 . 34670 1 156 . 1 . 1 12 12 G H1 H 1 11.338 0.003 . . . . . . A 12 G H1 . 34670 1 157 . 1 . 1 12 12 G H1' H 1 5.947 0.006 . . . . . . A 12 G H1' . 34670 1 158 . 1 . 1 12 12 G H2' H 1 4.957 0.002 . . . . . . A 12 G H2' . 34670 1 159 . 1 . 1 12 12 G H3' H 1 4.731 0.000 . . . . . . A 12 G H3' . 34670 1 160 . 1 . 1 12 12 G H4' H 1 4.387 0.000 . . . . . . A 12 G H4' . 34670 1 161 . 1 . 1 12 12 G H5' H 1 4.213 0.000 . . . . . . A 12 G H5' . 34670 1 162 . 1 . 1 12 12 G H5'' H 1 4.230 0.000 . . . . . . A 12 G H5'' . 34670 1 163 . 1 . 1 12 12 G H8 H 1 8.037 0.003 . . . . . . A 12 G H8 . 34670 1 164 . 1 . 1 12 12 G C1' C 13 87.892 0.000 . . . . . . A 12 G C1' . 34670 1 165 . 1 . 1 12 12 G C2' C 13 74.847 0.000 . . . . . . A 12 G C2' . 34670 1 166 . 1 . 1 12 12 G C5 C 13 116.182 0.000 . . . . . . A 12 G C5 . 34670 1 167 . 1 . 1 12 12 G C8 C 13 138.678 0.000 . . . . . . A 12 G C8 . 34670 1 168 . 1 . 1 12 12 G N1 N 15 144.228 0.000 . . . . . . A 12 G N1 . 34670 1 169 . 1 . 1 13 13 G H1' H 1 6.052 0.003 . . . . . . A 13 G H1' . 34670 1 170 . 1 . 1 13 13 G H2' H 1 5.018 0.003 . . . . . . A 13 G H2' . 34670 1 171 . 1 . 1 13 13 G H3' H 1 4.918 0.004 . . . . . . A 13 G H3' . 34670 1 172 . 1 . 1 13 13 G H4' H 1 4.738 0.003 . . . . . . A 13 G H4' . 34670 1 173 . 1 . 1 13 13 G H5' H 1 4.472 0.005 . . . . . . A 13 G H5' . 34670 1 174 . 1 . 1 13 13 G H5'' H 1 4.382 0.003 . . . . . . A 13 G H5'' . 34670 1 175 . 1 . 1 13 13 G H8 H 1 8.216 0.003 . . . . . . A 13 G H8 . 34670 1 176 . 1 . 1 13 13 G C1' C 13 88.191 0.000 . . . . . . A 13 G C1' . 34670 1 177 . 1 . 1 13 13 G C2' C 13 72.732 0.000 . . . . . . A 13 G C2' . 34670 1 178 . 1 . 1 13 13 G C3' C 13 74.311 0.000 . . . . . . A 13 G C3' . 34670 1 179 . 1 . 1 13 13 G C4' C 13 82.461 0.000 . . . . . . A 13 G C4' . 34670 1 180 . 1 . 1 13 13 G C5 C 13 116.778 0.000 . . . . . . A 13 G C5 . 34670 1 181 . 1 . 1 13 13 G C8 C 13 137.850 0.000 . . . . . . A 13 G C8 . 34670 1 182 . 1 . 1 14 14 C H1' H 1 6.035 0.003 . . . . . . A 14 C H1' . 34670 1 183 . 1 . 1 14 14 C H2' H 1 4.448 0.001 . . . . . . A 14 C H2' . 34670 1 184 . 1 . 1 14 14 C H3' H 1 4.730 0.004 . . . . . . A 14 C H3' . 34670 1 185 . 1 . 1 14 14 C H4' H 1 4.537 0.011 . . . . . . A 14 C H4' . 34670 1 186 . 1 . 1 14 14 C H5 H 1 5.936 0.005 . . . . . . A 14 C H5 . 34670 1 187 . 1 . 1 14 14 C H5' H 1 4.298 0.001 . . . . . . A 14 C H5' . 34670 1 188 . 1 . 1 14 14 C H5'' H 1 4.472 0.002 . . . . . . A 14 C H5'' . 34670 1 189 . 1 . 1 14 14 C H6 H 1 7.903 0.001 . . . . . . A 14 C H6 . 34670 1 190 . 1 . 1 14 14 C C1' C 13 89.431 0.000 . . . . . . A 14 C C1' . 34670 1 191 . 1 . 1 14 14 C C2' C 13 75.726 0.000 . . . . . . A 14 C C2' . 34670 1 192 . 1 . 1 14 14 C C3' C 13 73.640 0.000 . . . . . . A 14 C C3' . 34670 1 193 . 1 . 1 14 14 C C4' C 13 84.966 0.000 . . . . . . A 14 C C4' . 34670 1 194 . 1 . 1 14 14 C C5 C 13 96.275 0.000 . . . . . . A 14 C C5 . 34670 1 195 . 1 . 1 14 14 C C6 C 13 141.198 0.000 . . . . . . A 14 C C6 . 34670 1 196 . 1 . 1 15 15 C H1' H 1 6.083 0.004 . . . . . . A 15 C H1' . 34670 1 197 . 1 . 1 15 15 C H2' H 1 4.418 0.001 . . . . . . A 15 C H2' . 34670 1 198 . 1 . 1 15 15 C H3' H 1 4.652 0.005 . . . . . . A 15 C H3' . 34670 1 199 . 1 . 1 15 15 C H4' H 1 4.557 0.005 . . . . . . A 15 C H4' . 34670 1 200 . 1 . 1 15 15 C H5 H 1 6.126 0.005 . . . . . . A 15 C H5 . 34670 1 201 . 1 . 1 15 15 C H5' H 1 4.379 0.003 . . . . . . A 15 C H5' . 34670 1 202 . 1 . 1 15 15 C H5'' H 1 4.226 0.000 . . . . . . A 15 C H5'' . 34670 1 203 . 1 . 1 15 15 C H6 H 1 7.916 0.001 . . . . . . A 15 C H6 . 34670 1 204 . 1 . 1 15 15 C C1' C 13 88.188 0.000 . . . . . . A 15 C C1' . 34670 1 205 . 1 . 1 15 15 C C2' C 13 73.742 0.000 . . . . . . A 15 C C2' . 34670 1 206 . 1 . 1 15 15 C C3' C 13 74.407 0.000 . . . . . . A 15 C C3' . 34670 1 207 . 1 . 1 15 15 C C4' C 13 83.896 0.000 . . . . . . A 15 C C4' . 34670 1 208 . 1 . 1 15 15 C C5 C 13 96.908 0.000 . . . . . . A 15 C C5 . 34670 1 209 . 1 . 1 15 15 C C5' C 13 67.129 0.015 . . . . . . A 15 C C5' . 34670 1 210 . 1 . 1 15 15 C C6 C 13 141.306 0.000 . . . . . . A 15 C C6 . 34670 1 211 . 1 . 1 16 16 U H1' H 1 5.784 0.003 . . . . . . A 16 U H1' . 34670 1 212 . 1 . 1 16 16 U H2' H 1 4.209 0.005 . . . . . . A 16 U H2' . 34670 1 213 . 1 . 1 16 16 U H3' H 1 4.711 0.002 . . . . . . A 16 U H3' . 34670 1 214 . 1 . 1 16 16 U H4' H 1 4.366 0.004 . . . . . . A 16 U H4' . 34670 1 215 . 1 . 1 16 16 U H5 H 1 5.730 0.003 . . . . . . A 16 U H5 . 34670 1 216 . 1 . 1 16 16 U H5' H 1 4.170 0.004 . . . . . . A 16 U H5' . 34670 1 217 . 1 . 1 16 16 U H5'' H 1 4.123 0.001 . . . . . . A 16 U H5'' . 34670 1 218 . 1 . 1 16 16 U H6 H 1 7.711 0.004 . . . . . . A 16 U H6 . 34670 1 219 . 1 . 1 16 16 U C1' C 13 88.164 0.000 . . . . . . A 16 U C1' . 34670 1 220 . 1 . 1 16 16 U C2' C 13 73.804 0.000 . . . . . . A 16 U C2' . 34670 1 221 . 1 . 1 16 16 U C3' C 13 74.867 0.000 . . . . . . A 16 U C3' . 34670 1 222 . 1 . 1 16 16 U C4' C 13 82.255 0.000 . . . . . . A 16 U C4' . 34670 1 223 . 1 . 1 16 16 U C5 C 13 102.729 0.000 . . . . . . A 16 U C5 . 34670 1 224 . 1 . 1 16 16 U C6 C 13 141.279 0.000 . . . . . . A 16 U C6 . 34670 1 225 . 1 . 1 17 17 G H1 H 1 11.971 0.003 . . . . . . A 17 G H1 . 34670 1 226 . 1 . 1 17 17 G H1' H 1 5.872 0.008 . . . . . . A 17 G H1' . 34670 1 227 . 1 . 1 17 17 G H2' H 1 5.013 0.003 . . . . . . A 17 G H2' . 34670 1 228 . 1 . 1 17 17 G H3' H 1 4.962 0.003 . . . . . . A 17 G H3' . 34670 1 229 . 1 . 1 17 17 G H4' H 1 4.590 0.003 . . . . . . A 17 G H4' . 34670 1 230 . 1 . 1 17 17 G H5' H 1 4.210 0.002 . . . . . . A 17 G H5' . 34670 1 231 . 1 . 1 17 17 G H5'' H 1 4.170 0.002 . . . . . . A 17 G H5'' . 34670 1 232 . 1 . 1 17 17 G H8 H 1 8.194 0.002 . . . . . . A 17 G H8 . 34670 1 233 . 1 . 1 17 17 G C1' C 13 83.051 0.000 . . . . . . A 17 G C1' . 34670 1 234 . 1 . 1 17 17 G C2' C 13 71.346 0.000 . . . . . . A 17 G C2' . 34670 1 235 . 1 . 1 17 17 G C3' C 13 74.702 0.000 . . . . . . A 17 G C3' . 34670 1 236 . 1 . 1 17 17 G C4' C 13 82.621 0.000 . . . . . . A 17 G C4' . 34670 1 237 . 1 . 1 17 17 G C5 C 13 115.486 0.011 . . . . . . A 17 G C5 . 34670 1 238 . 1 . 1 17 17 G C8 C 13 136.160 0.000 . . . . . . A 17 G C8 . 34670 1 239 . 1 . 1 17 17 G N1 N 15 144.554 0.000 . . . . . . A 17 G N1 . 34670 1 240 . 1 . 1 18 18 G H1 H 1 11.361 0.006 . . . . . . A 18 G H1 . 34670 1 241 . 1 . 1 18 18 G H1' H 1 5.930 0.004 . . . . . . A 18 G H1' . 34670 1 242 . 1 . 1 18 18 G H2' H 1 4.849 0.005 . . . . . . A 18 G H2' . 34670 1 243 . 1 . 1 18 18 G H3' H 1 4.750 0.001 . . . . . . A 18 G H3' . 34670 1 244 . 1 . 1 18 18 G H4' H 1 4.731 0.002 . . . . . . A 18 G H4' . 34670 1 245 . 1 . 1 18 18 G H5' H 1 4.592 0.005 . . . . . . A 18 G H5' . 34670 1 246 . 1 . 1 18 18 G H5'' H 1 4.571 0.001 . . . . . . A 18 G H5'' . 34670 1 247 . 1 . 1 18 18 G H8 H 1 7.988 0.004 . . . . . . A 18 G H8 . 34670 1 248 . 1 . 1 18 18 G C1' C 13 87.561 0.000 . . . . . . A 18 G C1' . 34670 1 249 . 1 . 1 18 18 G C2' C 13 71.950 0.000 . . . . . . A 18 G C2' . 34670 1 250 . 1 . 1 18 18 G C3' C 13 73.707 0.000 . . . . . . A 18 G C3' . 34670 1 251 . 1 . 1 18 18 G C4' C 13 81.934 0.000 . . . . . . A 18 G C4' . 34670 1 252 . 1 . 1 18 18 G C5 C 13 114.911 0.005 . . . . . . A 18 G C5 . 34670 1 253 . 1 . 1 18 18 G C5' C 13 67.058 0.009 . . . . . . A 18 G C5' . 34670 1 254 . 1 . 1 18 18 G C8 C 13 136.000 0.000 . . . . . . A 18 G C8 . 34670 1 255 . 1 . 1 18 18 G N1 N 15 142.788 0.000 . . . . . . A 18 G N1 . 34670 1 256 . 1 . 1 19 19 G H1 H 1 11.354 0.004 . . . . . . A 19 G H1 . 34670 1 257 . 1 . 1 19 19 G H1' H 1 6.201 0.006 . . . . . . A 19 G H1' . 34670 1 258 . 1 . 1 19 19 G H2' H 1 4.730 0.001 . . . . . . A 19 G H2' . 34670 1 259 . 1 . 1 19 19 G H3' H 1 4.963 0.004 . . . . . . A 19 G H3' . 34670 1 260 . 1 . 1 19 19 G H4' H 1 4.416 0.004 . . . . . . A 19 G H4' . 34670 1 261 . 1 . 1 19 19 G H5' H 1 4.768 0.002 . . . . . . A 19 G H5' . 34670 1 262 . 1 . 1 19 19 G H5'' H 1 4.745 0.004 . . . . . . A 19 G H5'' . 34670 1 263 . 1 . 1 19 19 G H8 H 1 7.985 0.002 . . . . . . A 19 G H8 . 34670 1 264 . 1 . 1 19 19 G C1' C 13 84.585 0.000 . . . . . . A 19 G C1' . 34670 1 265 . 1 . 1 19 19 G C2' C 13 75.554 0.000 . . . . . . A 19 G C2' . 34670 1 266 . 1 . 1 19 19 G C4' C 13 82.412 0.000 . . . . . . A 19 G C4' . 34670 1 267 . 1 . 1 19 19 G C5 C 13 114.299 0.005 . . . . . . A 19 G C5 . 34670 1 268 . 1 . 1 19 19 G C8 C 13 136.645 0.000 . . . . . . A 19 G C8 . 34670 1 269 . 1 . 1 19 19 G N1 N 15 143.977 0.000 . . . . . . A 19 G N1 . 34670 1 270 . 1 . 1 20 20 C H1' H 1 6.355 0.002 . . . . . . A 20 C H1' . 34670 1 271 . 1 . 1 20 20 C H2' H 1 4.547 0.002 . . . . . . A 20 C H2' . 34670 1 272 . 1 . 1 20 20 C H3' H 1 4.970 0.004 . . . . . . A 20 C H3' . 34670 1 273 . 1 . 1 20 20 C H4' H 1 4.769 0.003 . . . . . . A 20 C H4' . 34670 1 274 . 1 . 1 20 20 C H5 H 1 6.267 0.003 . . . . . . A 20 C H5 . 34670 1 275 . 1 . 1 20 20 C H5' H 1 4.414 0.001 . . . . . . A 20 C H5' . 34670 1 276 . 1 . 1 20 20 C H6 H 1 8.005 0.003 . . . . . . A 20 C H6 . 34670 1 277 . 1 . 1 20 20 C C1' C 13 87.104 0.000 . . . . . . A 20 C C1' . 34670 1 278 . 1 . 1 20 20 C C2' C 13 73.849 0.000 . . . . . . A 20 C C2' . 34670 1 279 . 1 . 1 20 20 C C3' C 13 76.974 0.000 . . . . . . A 20 C C3' . 34670 1 280 . 1 . 1 20 20 C C4' C 13 83.054 0.000 . . . . . . A 20 C C4' . 34670 1 281 . 1 . 1 20 20 C C5 C 13 97.506 0.000 . . . . . . A 20 C C5 . 34670 1 282 . 1 . 1 20 20 C C6 C 13 141.154 0.000 . . . . . . A 20 C C6 . 34670 1 283 . 1 . 1 21 21 G H1 H 1 11.102 0.004 . . . . . . A 21 G H1 . 34670 1 284 . 1 . 1 21 21 G H1' H 1 5.797 0.003 . . . . . . A 21 G H1' . 34670 1 285 . 1 . 1 21 21 G H2' H 1 4.809 0.001 . . . . . . A 21 G H2' . 34670 1 286 . 1 . 1 21 21 G H3' H 1 4.898 0.002 . . . . . . A 21 G H3' . 34670 1 287 . 1 . 1 21 21 G H4' H 1 4.708 0.004 . . . . . . A 21 G H4' . 34670 1 288 . 1 . 1 21 21 G H8 H 1 7.910 0.003 . . . . . . A 21 G H8 . 34670 1 289 . 1 . 1 21 21 G C1' C 13 91.562 0.000 . . . . . . A 21 G C1' . 34670 1 290 . 1 . 1 21 21 G C2' C 13 75.085 0.000 . . . . . . A 21 G C2' . 34670 1 291 . 1 . 1 21 21 G C3' C 13 71.100 0.000 . . . . . . A 21 G C3' . 34670 1 292 . 1 . 1 21 21 G C4' C 13 81.889 0.000 . . . . . . A 21 G C4' . 34670 1 293 . 1 . 1 21 21 G C5 C 13 116.428 0.007 . . . . . . A 21 G C5 . 34670 1 294 . 1 . 1 21 21 G C8 C 13 134.821 0.000 . . . . . . A 21 G C8 . 34670 1 295 . 1 . 1 21 21 G N1 N 15 144.075 0.000 . . . . . . A 21 G N1 . 34670 1 296 . 1 . 1 22 22 G H1 H 1 11.465 0.004 . . . . . . A 22 G H1 . 34670 1 297 . 1 . 1 22 22 G H1' H 1 5.856 0.005 . . . . . . A 22 G H1' . 34670 1 298 . 1 . 1 22 22 G H2' H 1 4.858 0.003 . . . . . . A 22 G H2' . 34670 1 299 . 1 . 1 22 22 G H3' H 1 4.893 0.003 . . . . . . A 22 G H3' . 34670 1 300 . 1 . 1 22 22 G H4' H 1 4.567 0.003 . . . . . . A 22 G H4' . 34670 1 301 . 1 . 1 22 22 G H5' H 1 4.393 0.000 . . . . . . A 22 G H5' . 34670 1 302 . 1 . 1 22 22 G H5'' H 1 4.246 0.001 . . . . . . A 22 G H5'' . 34670 1 303 . 1 . 1 22 22 G H8 H 1 7.862 0.004 . . . . . . A 22 G H8 . 34670 1 304 . 1 . 1 22 22 G C1' C 13 87.022 0.000 . . . . . . A 22 G C1' . 34670 1 305 . 1 . 1 22 22 G C2' C 13 73.504 0.000 . . . . . . A 22 G C2' . 34670 1 306 . 1 . 1 22 22 G C4' C 13 79.667 0.000 . . . . . . A 22 G C4' . 34670 1 307 . 1 . 1 22 22 G C5 C 13 114.784 0.013 . . . . . . A 22 G C5 . 34670 1 308 . 1 . 1 22 22 G C8 C 13 134.647 0.000 . . . . . . A 22 G C8 . 34670 1 309 . 1 . 1 22 22 G N1 N 15 143.489 0.000 . . . . . . A 22 G N1 . 34670 1 310 . 1 . 1 23 23 G H1 H 1 11.493 0.004 . . . . . . A 23 G H1 . 34670 1 311 . 1 . 1 23 23 G H1' H 1 6.090 0.004 . . . . . . A 23 G H1' . 34670 1 312 . 1 . 1 23 23 G H2' H 1 4.446 0.005 . . . . . . A 23 G H2' . 34670 1 313 . 1 . 1 23 23 G H3' H 1 4.514 0.004 . . . . . . A 23 G H3' . 34670 1 314 . 1 . 1 23 23 G H4' H 1 4.318 0.002 . . . . . . A 23 G H4' . 34670 1 315 . 1 . 1 23 23 G H5' H 1 4.565 0.004 . . . . . . A 23 G H5' . 34670 1 316 . 1 . 1 23 23 G H5'' H 1 4.499 0.004 . . . . . . A 23 G H5'' . 34670 1 317 . 1 . 1 23 23 G H8 H 1 8.158 0.002 . . . . . . A 23 G H8 . 34670 1 318 . 1 . 1 23 23 G C1' C 13 88.875 0.000 . . . . . . A 23 G C1' . 34670 1 319 . 1 . 1 23 23 G C2' C 13 73.492 0.000 . . . . . . A 23 G C2' . 34670 1 320 . 1 . 1 23 23 G C3' C 13 69.736 0.000 . . . . . . A 23 G C3' . 34670 1 321 . 1 . 1 23 23 G C5 C 13 115.123 0.004 . . . . . . A 23 G C5 . 34670 1 322 . 1 . 1 23 23 G C8 C 13 136.490 0.000 . . . . . . A 23 G C8 . 34670 1 323 . 1 . 1 23 23 G N1 N 15 144.437 0.000 . . . . . . A 23 G N1 . 34670 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 34670 _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 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 ; Assignment w1 w2 Volume C1H1'-H6 5.499 7.375 4.38e+007 ga C1H1'-A2H8 5.499 8.036 4.55e+006 ga C1H2'-H1' 3.905 5.505 3.77e+007 ga C1H2'-H3' 3.906 4.218 1.61e+008 ga C1H2'-H5 3.906 5.620 1.34e+007 ga C1H2'-H6 3.905 7.374 8.30e+007 ga C1H3'-H1' 4.210 5.507 1.37e+007 ga C1H3'-H6 4.210 7.374 2.92e+007 ga C1H4'-H1' 3.966 5.505 3.71e+007 ga C1H4'-H3' 3.963 4.217 1.36e+008 ma C1H4'-H6 3.968 7.374 1.31e+007 ga C1H5-H6 5.613 7.374 7.46e+007 ga C1H5"-H1' 3.496 5.506 2.12e+007 ga C1H5"-H2' 3.494 3.914 2.89e+007 ma C1H5"-H3' 3.485 4.217 2.07e+008 ga C1H5"-H4' 3.494 3.973 1.87e+008 ga C1H5"-H5' 3.494 3.567 5.57e+008 ga C1H5"-H6 3.491 7.375 2.24e+007 ga C1H5'-H1' 3.557 5.507 1.21e+007 ga C1H5'-H2' 3.556 3.913 1.38e+007 ga C1H5'-H3' 3.564 4.216 1.72e+007 ma C1H5'-H4' 3.558 3.973 9.86e+006 ma C1H5'-H6 3.553 7.373 3.54e+007 ga A2H1'-H8 5.579 8.036 1.84e+007 ga A2H1'-G3H8 5.578 8.075 1.39e+007 ga A2H2'-H1' 4.413 5.586 7.00e+007 ga A2H2'-H8 4.413 8.035 1.06e+008 ga A2H2'-G3H8 4.409 8.074 7.00e+006 ma A2H3'-H1' 4.703 5.585 1.54e+007 ga A2H3'-H8 4.704 8.035 4.08e+007 ga A2H3'-G3H8 4.705 8.074 8.00e+006 ma A2H4'-H1' 4.375 5.586 4.24e+007 ga A2H4'-H3' 4.377 4.705 2.17e+008 ma A2H4'-H8 4.376 8.035 4.52e+007 ga A2H4'-G3H8 4.375 8.074 1.99e+007 ga A2H5"-H1' 3.905 5.585 1.39e+007 ga A2H5"-H4' 3.909 4.382 2.31e+008 ga A2H5"-H5' 3.909 3.987 6.02e+008 ga A2H5"-H8 3.906 8.035 2.36e+007 ga A2H5'-H1' 3.982 5.585 2.89e+007 ga A2H5'-H4' 3.978 4.382 3.83e+008 ga A2H5'-H8 3.982 8.037 5.27e+007 ga G3H1'-H8 5.832 8.074 3.02e+007 ga G3H1'-G4H8 5.834 7.915 2.48e+007 ma G3H2'-H1' 4.997 5.840 5.62e+007 ga G3H2'-H8 4.997 8.074 1.66e+008 ga G3H2'-G4H8 4.998 7.914 5.30e+007 ga G3H3'-H1' 4.929 5.840 4.88e+007 ga G3H3'-H2' 4.930 5.004 7.28e+007 ma G3H3'-H8 4.930 8.074 6.96e+007 ga G3H4'-H1' 4.581 5.840 4.09e+007 ma G3H4'-H3' 4.581 4.936 1.35e+008 ma G3H5"-H1' 4.204 5.840 1.72e+007 ma G3H5"-H3' 4.204 4.937 1.76e+008 ga G3H5"-H4' 4.208 4.588 1.56e+008 ma G3H5"-H8 4.204 8.074 4.47e+007 ga G3H5'-H1' 4.256 5.839 1.88e+007 ma G3H5'-H3' 4.253 4.936 3.12e+008 ga G3H5'-H4' 4.256 4.591 4.24e+007 ma G3H5'-H8 4.253 8.074 4.11e+007 ga G4H1'-H8 5.890 7.915 3.89e+007 ga G4H1'-G5H8 5.890 7.676 3.29e+007 ga G4H2'-H1' 4.852 5.897 2.77e+007 ma G4H2'-H8 4.852 7.914 4.35e+007 ma G4H2'-G5H8 4.852 7.675 5.29e+007 ga G4H3'-H1' 4.733 5.897 3.19e+007 ma G4H3'-H2' 4.730 4.851 1.03e+009 ga G4H3'-H8 4.728 7.914 4.92e+007 ma G5H1'-H8 6.124 7.676 1.98e+007 ga G5H2'-H1' 4.778 6.132 5.61e+007 ga G5H2'-H3' 4.778 5.071 1.52e+008 ga G5H2'-H8 4.778 7.676 9.83e+007 ga G5H3'-H1' 5.064 6.132 3.02e+007 ga G5H3'-H8 5.064 7.676 1.56e+007 ga G5H4'-H3' 4.292 5.071 9.31e+007 ga G5H4'-H5" 4.292 4.703 2.00e+008 ma G5H4'-H5' 4.293 4.739 1.82e+008 ma G5H5"-H1' 4.694 6.131 1.97e+007 ga G5H5"-H3' 4.695 5.071 2.47e+008 ga G5H5"-H8 4.697 7.675 1.36e+007 ga G5H5"-A6H2' 4.697 5.004 1.42e+007 ga G5H5"-A6H3' 4.696 5.088 4.01e+007 ma G5H5'-H1' 4.735 6.131 3.87e+007 ga G5H5'-H3' 4.735 5.071 9.72e+007 ga G5H5'-H8 4.736 7.675 5.17e+007 ga A6H1'-H2 6.336 8.370 6.71e+006 ga A6H1'-H8 6.339 8.622 3.23e+007 ga A6H2'-H1' 4.995 6.344 7.37e+007 ga A6H2'-H3' 4.995 5.089 2.06e+008 ga A6H2'-H8 4.994 8.622 1.90e+008 ga A6H3'-G5H1' 5.080 6.130 1.33e+007 ma A6H3'-H1' 5.082 6.344 3.42e+007 ga A6H3'-H8 5.081 8.622 6.13e+007 ga A6H4'-G5H1' 4.844 6.133 3.11e+007 ga A6H4'-H1' 4.842 6.343 4.43e+007 ga A6H4'-H2' 4.842 5.000 5.45e+007 ga A6H4'-H3' 4.842 5.090 9.29e+007 ga A6H4'-H8 4.842 8.622 7.33e+006 ga A6H5"-G5H1' 4.398 6.128 2.72e+007 ga A6H5"-H1' 4.398 6.345 1.00e+007 ma A6H5"-H3' 4.400 5.088 1.33e+008 ga A6H5"-H4' 4.397 4.849 2.29e+008 ma A6H5"-H8 4.402 8.623 1.82e+007 ga A6H5'-G5H1' 4.527 6.130 3.91e+007 ga A6H5'-H3' 4.520 5.090 1.09e+008 ga A6H5'-H4' 4.520 4.850 1.18e+008 ma A6H5'-H8 4.519 8.623 5.24e+006 ga G7H1'-H8 5.729 7.865 2.76e+007 ga G7H1'-G8H8 5.729 8.028 9.90e+006 ga G7H2'-H3' 4.711 4.903 1.14e+008 ga G7H2'-H8 4.711 7.864 4.53e+007 ma G7H3'-H1' 4.890 5.736 4.13e+007 ga G7H3'-G8H8 4.889 8.028 4.13e+007 ma G7H4'-H1' 4.562 5.736 4.53e+007 ma G7H4'-H3' 4.568 4.902 1.16e+008 ma G7H4'-H8 4.560 7.864 6.06e+006 ma G7H5"-H8 4.245 7.862 1.50e+007 ma G7H5'-H8 4.393 7.864 5.55e+006 ma G8H1'-H8 5.946 8.028 2.63e+007 ma G8H2'-H1' 4.867 5.952 2.40e+007 ma G8H2'-H3' 4.868 4.961 2.16e+008 ga G8H2'-H8 4.868 8.028 1.00e+008 ma G8H3'-H8 4.956 8.028 4.35e+007 ma G8H4'-H1' 4.649 5.952 3.72e+007 ga G8H4'-H2' 4.648 4.874 8.52e+007 ga G8H5"-H1' 4.229 5.950 4.24e+007 ga G8H5"-H2' 4.228 4.873 8.24e+007 ma G8H5'-H1' 4.253 5.950 8.76e+006 ma G8H5'-H2' 4.251 4.872 8.20e+007 ma U9H1'-H6 6.083 7.890 5.83e+007 ga U9H2'-H1' 4.570 6.090 2.17e+007 ma U9H2'-H3' 4.571 4.736 1.76e+008 ma U9H2'-H5 4.570 5.984 8.17e+006 ma U9H2'-H6 4.570 7.889 5.84e+006 ma U9H3'-H1' 4.731 6.089 4.23e+007 ga U9H3'-H6 4.728 7.890 4.77e+006 ma U9H4'-G8H8 4.504 8.027 4.83e+006 ma U9H4'-H1' 4.492 6.088 9.94e+007 ga U9H5-H6 5.977 7.889 1.48e+008 ga U9H5"-H4' 4.209 4.500 3.07e+008 ma U9H5"-H5' 4.207 4.272 5.00e+008 ma U9H5'-H4' 4.268 4.499 7.66e+007 ma G10H1'-H8 5.574 7.845 2.77e+007 ga G10H1'-U11H6 5.574 7.417 2.14e+007 ma G10H2'-H1' 4.055 5.580 6.08e+007 ga G10H2'-H3' 4.057 4.533 4.11e+008 ga G10H2'-H5' 4.059 4.236 1.00e+007 ma G10H2'-H8 4.055 7.845 9.19e+007 ga G10H3'-H1' 4.527 5.579 7.66e+006 ma G10H3'-H8 4.526 7.846 6.32e+006 ma G10H4'-U9H1' 3.584 6.087 4.98e+006 ga G10H4'-H1' 3.583 5.580 3.17e+007 ga G10H4'-H2' 3.584 4.062 3.27e+007 ga G10H4'-H3' 3.583 4.535 6.58e+007 ga G10H4'-H5" 3.583 3.990 5.57e+007 ma G10H4'-H5' 3.583 4.239 1.25e+008 ga G10H4'-H8 3.584 7.845 8.14e+006 ga G10H4'-U11H3' 3.582 4.437 4.08e+007 ma G10H4'-U11H6 3.583 7.417 7.86e+006 ga G10H4'-G12H8 3.583 8.038 1.72e+007 ga G10H5"-U9H1' 3.982 6.087 9.04e+006 ga G10H5"-H2' 3.986 4.060 6.74e+008 ga G10H5"-H3' 3.984 4.534 1.91e+008 ga G10H5"-H5' 3.984 4.239 7.64e+008 ga G10H5"-H8 3.984 7.844 2.53e+007 ga G10H5"-U11H6 3.985 7.415 1.63e+007 ga G10H5'-H1' 4.229 5.579 3.23e+007 ga G10H5'-H3' 4.233 4.534 1.82e+008 ma G10H5'-H8 4.232 7.846 1.32e+007 ma U11H1'-H6 5.624 7.417 1.33e+007 ma U11H2'-H1' 3.931 5.626 5.20e+007 ga U11H2'-H3' 3.931 4.437 2.35e+008 ga U11H2'-H6 3.931 7.417 6.06e+007 ga U11H3'-H1' 4.431 5.628 2.63e+007 ma U11H3'-H6 4.430 7.419 2.75e+007 ga U11H4'-G10H1' 4.211 5.582 2.34e+007 ga U11H4'-H1' 4.210 5.627 5.82e+007 ga U11H4'-H6 4.210 7.418 1.61e+007 ga U11H5-H6 5.606 7.417 1.37e+008 ga U11H5"-G10H1' 2.757 5.578 8.28e+006 ga U11H5"-G10H2' 2.758 4.061 3.47e+006 ga U11H5"-G10H3' 2.754 4.535 2.27e+007 ga U11H5"-G10H4' 2.755 3.591 7.15e+007 ga U11H5"-G10H5" 2.756 3.989 1.56e+007 ga U11H5"-H1' 2.756 5.623 1.52e+007 ma U11H5"-H2' 2.755 3.938 2.22e+007 ga U11H5"-H3' 2.755 4.437 4.67e+007 ga U11H5"-H4' 2.755 4.218 1.21e+008 ga U11H5"-H5' 2.755 3.495 2.87e+008 ga U11H5"-H6 2.755 7.416 2.76e+007 ga U11H5"-G12H4' 2.755 4.387 9.00e+006 ma U11H5'-G10H1' 3.487 5.581 1.62e+007 ga U11H5'-G10H3' 3.489 4.535 1.91e+007 ga U11H5'-H1' 3.490 5.626 1.35e+007 ga U11H5'-H2' 3.487 3.938 7.73e+006 ma U11H5'-H3' 3.486 4.437 7.50e+007 ga U11H5'-H6 3.487 7.417 1.78e+007 ga U11H5'-G12H4' 3.484 4.386 9.00e+006 ma U11H5'-G12H8 3.473 8.037 3.19e+007 ga G12H1'-H8 5.945 8.037 5.27e+007 ga G12H2'-H1' 4.955 5.952 6.57e+007 ga G12H2'-H8 4.956 8.036 1.97e+007 ga G12H2'-G13H1' 4.958 6.055 1.49e+006 ma G12H2'-C14H5 4.956 5.934 1.00e+007 ma G12H3'-H2' 4.731 4.960 3.77e+008 ma G12H3'-H8 4.731 8.037 3.00e+007 ma G12H5"-H4' 4.230 4.387 8.01e+007 ma G12H5"-H8 4.230 8.036 1.42e+007 ma G12H5'-H4' 4.213 4.387 2.54e+008 ma G12H5'-H8 4.212 8.035 6.11e+006 ma G13H1'-H8 6.047 8.216 4.01e+007 ga G13H2'-H1' 5.016 6.054 6.77e+007 ga G13H2'-H8 5.016 8.215 4.47e+007 ma G13H2'-C14H5 5.013 5.936 2.04e+007 ga G13H2'-C14H6 5.015 7.904 5.27e+007 ga G13H3'-H1' 4.915 6.054 3.45e+007 ga G13H3'-H2' 4.916 5.022 3.83e+008 ma G13H3'-H8 4.915 8.216 3.16e+007 ga G13H3'-C14H5 4.916 5.935 2.19e+007 ma G13H3'-C14H6 4.912 7.903 4.23e+007 ma G13H4'-H1' 4.735 6.053 5.89e+007 ga G13H4'-H2' 4.736 5.020 4.94e+007 ga G13H4'-H3' 4.736 4.922 1.05e+008 ga G13H4'-H8 4.736 8.216 2.15e+007 ga G13H5"-H2' 4.378 5.021 1.00e+007 ma G13H5"-H3' 4.381 4.923 3.24e+007 ma G13H5"-H4' 4.386 4.742 1.73e+008 ma G13H5"-H5' 4.385 4.481 1.07e+008 ma G13H5"-H8 4.382 8.216 1.99e+007 ga G13H5'-H2' 4.469 5.020 1.04e+007 ma G13H5'-H3' 4.472 4.923 2.39e+008 ga G13H5'-H4' 4.468 4.742 1.49e+008 ma G13H5'-H8 4.472 8.216 1.30e+007 ga C14H1'-H6 6.030 7.904 6.81e+007 ga C14H2'-H1' 4.449 6.038 8.38e+007 ga C14H2'-H6 4.449 7.904 6.12e+006 ma C14H3'-H1' 4.726 6.037 2.15e+007 ma C14H3'-H6 4.727 7.903 4.81e+007 ma C14H4'-H1' 4.530 6.037 6.25e+007 ga C14H4'-H3' 4.526 4.736 1.84e+008 ma C14H5-H1' 5.945 6.038 6.00e+006 ma C14H5-H6 5.928 7.903 1.21e+008 ga C14H5"-H4' 4.470 4.536 1.30e+008 ma C14H5'-H4' 4.297 4.537 5.38e+007 ma C14H5'-H5" 4.299 4.474 1.52e+008 ma C15H1'-H6 6.078 7.915 2.66e+007 ma C15H2'-H1' 4.418 6.085 5.70e+007 ga C15H2'-H6 4.418 7.916 5.66e+006 ma C15H3'-H1' 4.648 6.084 3.01e+007 ga C15H3'-H6 4.648 7.915 7.18e+007 ga C15H4'-H1' 4.549 6.086 2.36e+007 ma C15H5-H6 6.120 7.916 1.10e+008 ga C15H5"-H1' 4.227 6.086 7.32e+006 ma C15H5"-H4' 4.226 4.561 1.43e+008 ma C15H5'-H1' 4.381 6.085 5.97e+006 ma C15H5'-H4' 4.375 4.560 2.36e+008 ma U16H1'-H6 5.779 7.711 6.03e+007 ga U16H1'-G17H8 5.778 8.194 5.86e+006 ga U16H2'-C15H1' 4.211 6.085 3.05e+007 ga U16H2'-C15H6 4.208 7.917 9.07e+006 ma U16H2'-H1' 4.207 5.785 2.02e+008 ma U16H2'-H3' 4.205 4.714 3.26e+008 ga U16H2'-H5 4.205 5.733 4.06e+007 ga U16H2'-H6 4.205 7.711 1.55e+008 ga U16H3'-H1' 4.709 5.787 3.12e+007 ma U16H3'-H6 4.709 7.712 7.10e+007 ga U16H4'-H1' 4.363 5.786 3.64e+006 ma U16H4'-H6 4.360 7.712 4.65e+006 ma U16H5-H6 5.726 7.712 1.63e+008 ga U16H5"-H1' 4.125 5.785 1.74e+007 ma U16H5"-H4' 4.123 4.368 8.89e+008 ga U16H5"-H5' 4.124 4.177 5.00e+008 ma U16H5"-H6 4.122 7.713 6.40e+006 ma U16H5'-H1' 4.167 5.786 1.92e+007 ma U16H5'-H4' 4.168 4.368 6.60e+008 ga U16H5'-H6 4.168 7.714 4.75e+006 ma G17H1'-H8 5.869 8.194 1.95e+007 ga G17H1'-G18H1' 5.867 5.935 1.12e+007 ma G17H1'-G18H8 5.870 7.988 1.03e+008 ga G17H2'-H1' 5.012 5.879 7.20e+007 ga G17H2'-H8 5.008 8.193 2.23e+008 ga G17H2'-G18H8 5.009 7.988 3.48e+007 ga G17H3'-H1' 4.959 5.877 3.70e+007 ga G17H3'-H2' 4.958 5.016 1.47e+008 ga G17H3'-H8 4.960 8.193 4.92e+007 ga G17H4'-H1' 4.588 5.878 3.43e+007 ma G17H4'-H2' 4.587 5.014 1.00e+007 ma G17H4'-H3' 4.588 4.966 1.29e+008 ga G17H4'-H8 4.588 8.194 1.51e+007 ga G17H5"-H1' 4.171 5.876 4.45e+007 ga G17H5"-H2' 4.171 5.015 1.14e+007 ma G17H5"-H3' 4.171 4.966 1.26e+008 ga G17H5"-H4' 4.172 4.594 6.84e+007 ma G17H5"-H5' 4.167 4.213 5.00e+008 ma G17H5"-H8 4.169 8.193 2.36e+007 ga G17H5'-H1' 4.209 5.876 3.26e+007 ga G17H5'-H2' 4.208 5.016 5.80e+007 ma G17H5'-H3' 4.214 4.965 1.00e+008 ma G17H5'-H4' 4.209 4.594 8.34e+007 ma G17H5'-H8 4.208 8.194 2.52e+007 ga G18H1'-H8 5.926 7.985 6.47e+007 ga G18H2'-H1' 4.846 5.933 2.63e+007 ma G18H2'-H8 4.845 7.986 1.67e+008 ga G18H3'-H1' 4.750 5.934 2.78e+007 ma G18H3'-H2' 4.749 4.857 1.35e+008 ma G18H3'-H8 4.752 7.986 4.37e+007 ma G18H4'-H1' 4.729 5.933 2.73e+007 ma G18H5"-H8 4.572 7.986 4.84e+007 ma G18H5'-H8 4.587 7.987 4.76e+007 ma G19H1'-H8 6.200 7.987 5.08e+007 ma G19H2'-H1' 4.730 6.205 1.92e+007 ga G19H2'-H3' 4.731 4.968 1.09e+008 ma G19H2'-H8 4.729 7.987 4.42e+007 ma G19H3'-H1' 4.961 6.205 3.18e+007 ga G19H3'-H8 4.959 7.987 4.01e+007 ma G19H4'-H1' 4.413 6.205 5.25e+007 ga G19H4'-H5" 4.414 4.740 1.61e+008 ma G19H4'-H5' 4.414 4.767 1.84e+008 ma G19H4'-H8 4.415 7.988 7.62e+006 ma G19H5"-H1' 4.749 6.206 1.67e+007 ma G19H5'-H1' 4.770 6.206 1.44e+007 ma C20H1'-H6 6.350 8.004 2.24e+007 ga C20H2'-H1' 4.547 6.356 5.60e+007 ga C20H2'-H3' 4.545 4.973 1.78e+008 ga C20H2'-H5 4.547 6.270 2.16e+007 ga C20H2'-H6 4.545 8.005 3.75e+008 ga C20H3'-H1' 4.967 6.355 2.30e+007 ga C20H3'-H6 4.966 8.004 7.16e+007 ma C20H4'-H1' 4.767 6.356 3.74e+007 ga C20H4'-H3' 4.766 4.973 2.91e+009 ga C20H4'-H6 4.767 8.005 4.09e+007 ma C20H5-H6 6.262 8.004 1.38e+008 ga C20H5'/5"-H3' 4.413 4.973 2.87e+008 ga C20H5'/5"-H4' 4.415 4.775 1.87e+008 ma C20H5'/5"-H6 4.413 8.004 4.44e+007 ma G21H1'-H8 5.794 7.910 2.37e+007 ma G21H1'-G22H8 5.793 7.865 2.40e+007 ma G21H2'-H1' 4.808 5.801 2.98e+007 ma G21H3'-C20H3' 4.897 4.963 1.00e+007 ma G21H3'-H1' 4.895 5.800 6.54e+007 ga G21H3'-H8 4.898 7.911 4.21e+007 ma G21H4'-H1' 4.710 5.799 3.26e+007 ma G21H4'-G22H1' 4.712 5.863 1.00e+000 ma G22H1'-H8 5.854 7.864 3.87e+007 ga G22H1'-G23H8 5.854 8.157 2.22e+007 ga G22H2'-H1' 4.858 5.861 2.91e+007 ma G22H2'-H8 4.858 7.864 4.07e+007 ma G22H2'-G23H1' 4.862 6.088 3.60e+007 ga G22H2'-G23H8 4.858 8.158 5.27e+007 ga G22H3'-H1' 4.890 5.861 2.68e+007 ma G22H3'-H8 4.891 7.865 3.84e+007 ma G22H3'-G23H8 4.890 8.158 3.53e+007 ga G22H4'-H1' 4.569 5.861 3.95e+007 ma G22H4'-H2' 4.562 4.853 1.14e+008 ma G22H4'-H3' 4.563 4.894 1.14e+008 ma G22H5"-H3' 4.248 4.896 8.28e+007 ma G22H5"-H4' 4.246 4.568 1.15e+008 ma G22H5"-G23H8 4.245 8.157 1.24e+007 ga G22H5'-H3' 4.393 4.895 7.98e+007 ma G22H5'-H4' 4.392 4.566 3.61e+008 ma G23H1'-H8 6.087 8.158 1.20e+007 ga G23H2'-H1' 4.443 6.094 2.36e+007 ma G23H2'-H3' 4.444 4.517 1.17e+008 ma G23H2'-H8 4.443 8.158 7.11e+007 ga G23H3'-H1' 4.509 6.092 2.62e+007 ma G23H3'-H8 4.511 8.157 5.84e+007 ga G23H4'-H1' 4.321 6.095 1.85e+007 ga G23H4'-H5" 4.316 4.497 1.00e+008 ma G23H4'-H5' 4.317 4.569 1.20e+008 ma G23H4'-H8 4.317 8.158 3.58e+007 ga G23H5"-G22H3' 4.504 4.896 1.88e+008 ga G23H5"-H8 4.495 8.159 1.97e+007 ma G23H5'-H8 4.561 8.157 2.69e+008 ga ; 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 . folded 11 ppm . . . 4.703 . . 34670 1 2 . . H 1 H . folded 11 ppm . . . 4.703 . . 34670 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 34670 1 stop_ save_