data_bmse001326 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001326 _Entry.Title ; 2'-Fucosyllactose ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2019-10-01 _Entry.Accession_date 2019-10-01 _Entry.Last_release_date 2019-10-01 _Entry.Original_release_date 2019-10-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 10.12018/BMSE001326 _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse001326 stop_ 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 Maria Nesterova M. . . . bmse001326 2 Paulo Cobra P. F. . . bmse001326 3 John Markley J. L. . . bmse001326 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Resonance Facility at Madison' NMRFAM bmse001326 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 bmse001326 spectral_peak_list 10 bmse001326 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 36 bmse001326 '1H chemical shifts' 44 bmse001326 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 . . 2019-10-01 . original BMRB . bmse001326 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.DOI _Auxiliary_files.Path _Auxiliary_files.Details _Auxiliary_files.Entry_ID 1 bmse001326_nom.svg SVG bmse001326_nom.svg . . 'molecule image with all atom labels' bmse001326 2 bmse001326.svg SVG bmse001326.svg . . 'molecule image' bmse001326 3 bmse001326.sdf SDF bmse001326.sdf . . 'molecule structure file' bmse001326 4 bmse001326.png PNG bmse001326.png . . 'molecule image' bmse001326 5 bmse001326.mol MOL bmse001326.mol . . 'molecule structure file' bmse001326 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse001326 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.12018/BMSE001326 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; 2'-Fucosyllactose ; _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2019 _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 Maria Nesterova M. . . . bmse001326 1 2 Paulo Cobra P. F. . . bmse001326 1 3 John Markley J. L. . . bmse001326 1 stop_ save_ save_citation_pubmed _Citation.Sf_category citations _Citation.Sf_framecode citation_pubmed _Citation.Entry_ID bmse001326 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Full_citation . _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume . _Citation.Journal_issue 'Database issue' _Citation.Journal_ASTM . _Citation.Journal_ISSN 0305-1048 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 _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 David Wheeler D. L. . . bmse001326 2 2 Tanya Barrett T. . . . bmse001326 2 3 Dennis Benson D. A. . . bmse001326 2 4 Stephen Bryant S. H. . . bmse001326 2 5 Kathi Canese K. . . . bmse001326 2 6 Vyacheslav Chetvenin V. . . . bmse001326 2 7 Deanna Church D. M. . . bmse001326 2 8 Michael DiCuccio M. . . . bmse001326 2 9 Ron Edgar R. . . . bmse001326 2 10 Scott Federhen S. . . . bmse001326 2 11 Lewis Geer L. Y. . . bmse001326 2 12 Yuri Kapustin Y. . . . bmse001326 2 13 Oleg Khovayko O. . . . bmse001326 2 14 David Landsman D. . . . bmse001326 2 15 David Lipman D. J. . . bmse001326 2 16 Thomas Madden T. L. . . bmse001326 2 17 Donna Maglott D. R. . . bmse001326 2 18 James Ostell J. . . . bmse001326 2 19 Vadim Miller V. . . . bmse001326 2 20 Kim Pruitt K. D. . . bmse001326 2 21 Gregory Schuler G. D. . . bmse001326 2 22 Edwin Sequeira E. . . . bmse001326 2 23 Steven Sherry S. T. . . bmse001326 2 24 Karl Sirotkin K. . . . bmse001326 2 25 Alexandre Souvorov A. . . . bmse001326 2 26 Grigory Starchenko G. . . . bmse001326 2 27 Roman Tatusov R. L. . . bmse001326 2 28 Tatiana Tatusova T. A. . . bmse001326 2 29 Lukas Wagner L. . . . bmse001326 2 30 Eugene Yaschenko E. . . . bmse001326 2 stop_ save_ save_citation_alatis _Citation.Sf_category citations _Citation.Sf_framecode citation_alatis _Citation.Entry_ID bmse001326 _Citation.ID 3 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/sdata.2017.73 _Citation.PubMed_ID 28534867 _Citation.Full_citation . _Citation.Title ; Unique identifiers for small molecules enable rigorous labeling of their atoms ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Data' _Citation.Journal_name_full 'Scientific Data' _Citation.Journal_volume . _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 170073 _Citation.Page_last 563 _Citation.Year 2017 _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 Hesam Dashti H. . . . bmse001326 3 2 William Westler W. M. . . bmse001326 3 3 John Markley J. L. . . bmse001326 3 4 Hamid Eghbalnia H. R. . . bmse001326 3 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001326 _Citation.ID 4 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Full_citation . _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume . _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1573-3882 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 _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 Lawrence Clos L. J. II . bmse001326 4 2 M. Jofre M. F. . . bmse001326 4 3 James Ellinger J. J. . . bmse001326 4 4 William Westler W. M. . . bmse001326 4 5 John Markley J. L. . . bmse001326 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001326 _Assembly.ID 1 _Assembly.Name 2'-Fucosyllactose _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'not present' _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 2'-Fucosyllactose 1 $entity_1 . . yes native no no . . . bmse001326 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_type_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.PDB_one_letter_code _Atom.PDB_strand_ID _Atom.PDB_ins_code _Atom.PDB_asym_ID _Atom.PDB_seq_ID _Atom.PDB_comp_ID _Atom.PDB_group _Atom.PDB_atom_ID _Atom.PDB_atom_type _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001326 . C1 C . . . . . . . . . bmse001326 1 2 1 1 1 1 BMET001326 . C2 C . . . . . . . . . bmse001326 1 3 1 1 1 1 BMET001326 . C3 C . . . . . . . . . bmse001326 1 4 1 1 1 1 BMET001326 . C4 C . . . . . . . . . bmse001326 1 5 1 1 1 1 BMET001326 . C5 C . . . . . . . . . bmse001326 1 6 1 1 1 1 BMET001326 . C6 C . . . . . . . . . bmse001326 1 7 1 1 1 1 BMET001326 . C7 C . . . . . . . . . bmse001326 1 8 1 1 1 1 BMET001326 . C8 C . . . . . . . . . bmse001326 1 9 1 1 1 1 BMET001326 . C9 C . . . . . . . . . bmse001326 1 10 1 1 1 1 BMET001326 . C10 C . . . . . . . . . bmse001326 1 11 1 1 1 1 BMET001326 . C11 C . . . . . . . . . bmse001326 1 12 1 1 1 1 BMET001326 . C12 C . . . . . . . . . bmse001326 1 13 1 1 1 1 BMET001326 . C13 C . . . . . . . . . bmse001326 1 14 1 1 1 1 BMET001326 . C14 C . . . . . . . . . bmse001326 1 15 1 1 1 1 BMET001326 . C15 C . . . . . . . . . bmse001326 1 16 1 1 1 1 BMET001326 . C16 C . . . . . . . . . bmse001326 1 17 1 1 1 1 BMET001326 . C17 C . . . . . . . . . bmse001326 1 18 1 1 1 1 BMET001326 . C18 C . . . . . . . . . bmse001326 1 19 1 1 1 1 BMET001326 . O19 O . . . . . . . . . bmse001326 1 20 1 1 1 1 BMET001326 . O20 O . . . . . . . . . bmse001326 1 21 1 1 1 1 BMET001326 . O21 O . . . . . . . . . bmse001326 1 22 1 1 1 1 BMET001326 . O22 O . . . . . . . . . bmse001326 1 23 1 1 1 1 BMET001326 . O23 O . . . . . . . . . bmse001326 1 24 1 1 1 1 BMET001326 . O24 O . . . . . . . . . bmse001326 1 25 1 1 1 1 BMET001326 . O25 O . . . . . . . . . bmse001326 1 26 1 1 1 1 BMET001326 . O26 O . . . . . . . . . bmse001326 1 27 1 1 1 1 BMET001326 . O27 O . . . . . . . . . bmse001326 1 28 1 1 1 1 BMET001326 . O28 O . . . . . . . . . bmse001326 1 29 1 1 1 1 BMET001326 . O29 O . . . . . . . . . bmse001326 1 30 1 1 1 1 BMET001326 . O30 O . . . . . . . . . bmse001326 1 31 1 1 1 1 BMET001326 . O31 O . . . . . . . . . bmse001326 1 32 1 1 1 1 BMET001326 . O32 O . . . . . . . . . bmse001326 1 33 1 1 1 1 BMET001326 . O33 O . . . . . . . . . bmse001326 1 34 1 1 1 1 BMET001326 . H34 H . . . . . . . . . bmse001326 1 35 1 1 1 1 BMET001326 . H35 H . . . . . . . . . bmse001326 1 36 1 1 1 1 BMET001326 . H36 H . . . . . . . . . bmse001326 1 37 1 1 1 1 BMET001326 . H37 H . . . . . . . . . bmse001326 1 38 1 1 1 1 BMET001326 . H38 H . . . . . . . . . bmse001326 1 39 1 1 1 1 BMET001326 . H39 H . . . . . . . . . bmse001326 1 40 1 1 1 1 BMET001326 . H40 H . . . . . . . . . bmse001326 1 41 1 1 1 1 BMET001326 . H41 H . . . . . . . . . bmse001326 1 42 1 1 1 1 BMET001326 . H42 H . . . . . . . . . bmse001326 1 43 1 1 1 1 BMET001326 . H43 H . . . . . . . . . bmse001326 1 44 1 1 1 1 BMET001326 . H44 H . . . . . . . . . bmse001326 1 45 1 1 1 1 BMET001326 . H45 H . . . . . . . . . bmse001326 1 46 1 1 1 1 BMET001326 . H46 H . . . . . . . . . bmse001326 1 47 1 1 1 1 BMET001326 . H47 H . . . . . . . . . bmse001326 1 48 1 1 1 1 BMET001326 . H48 H . . . . . . . . . bmse001326 1 49 1 1 1 1 BMET001326 . H49 H . . . . . . . . . bmse001326 1 50 1 1 1 1 BMET001326 . H50 H . . . . . . . . . bmse001326 1 51 1 1 1 1 BMET001326 . H51 H . . . . . . . . . bmse001326 1 52 1 1 1 1 BMET001326 . H52 H . . . . . . . . . bmse001326 1 53 1 1 1 1 BMET001326 . H53 H . . . . . . . . . bmse001326 1 54 1 1 1 1 BMET001326 . H54 H . . . . . . . . . bmse001326 1 55 1 1 1 1 BMET001326 . H55 H . . . . . . . . . bmse001326 1 56 1 1 1 1 BMET001326 . H56 H . . . . . . . . . bmse001326 1 57 1 1 1 1 BMET001326 . H57 H . . . . . . . . . bmse001326 1 58 1 1 1 1 BMET001326 . H58 H . . . . . . . . . bmse001326 1 59 1 1 1 1 BMET001326 . H59 H . . . . . . . . . bmse001326 1 60 1 1 1 1 BMET001326 . H60 H . . . . . . . . . bmse001326 1 61 1 1 1 1 BMET001326 . H61 H . . . . . . . . . bmse001326 1 62 1 1 1 1 BMET001326 . H62 H . . . . . . . . . bmse001326 1 63 1 1 1 1 BMET001326 . H63 H . . . . . . . . . bmse001326 1 64 1 1 1 1 BMET001326 . H64 H . . . . . . . . . bmse001326 1 65 1 1 1 1 BMET001326 . H65 H . . . . . . . . . bmse001326 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001326 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 2'-Fucosyllactose _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID BMET001326 _Entity.Nonpolymer_comp_label $2_Fucosyllactose _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 488.43768 _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 1 BMET001326 $2_Fucosyllactose bmse001326 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 bmse001326 _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 . na 'multiple natural sources' yes na na . . na . na na . . . . . . . . . . . . . bmse001326 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 bmse001326 _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' . . . . . . . . . . . . . . . . bmse001326 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_2_Fucosyllactose _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode 2_Fucosyllactose _Chem_comp.Entry_ID bmse001326 _Chem_comp.ID BMET001326 _Chem_comp.Provenance BMRB _Chem_comp.Name 2'-Fucosyllactose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001326 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2019-10-01 _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all 65 _Chem_comp.Number_atoms_nh 33 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C18H32O15 _Chem_comp.Formula_weight 488.43768 _Chem_comp.Formula_mono_iso_wt_nat 488.174120324 _Chem_comp.Formula_mono_iso_wt_13C 506.234507408 _Chem_comp.Formula_mono_iso_wt_15N 488.174120324 _Chem_comp.Formula_mono_iso_wt_13C_15N 506.234507408 _Chem_comp.Image_file_name bmse001326.svg _Chem_comp.Image_file_format SVG _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse001326.mol _Chem_comp.Struct_file_format MOL _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor CarbSynth _Chem_comp.Vendor_product_code OFO67391501 _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 2'-Fucosyllactose name bmse001326 BMET001326 stop_ 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 CC1OC(OC2C(OC(C(O)CO)C(O)C(O)C=O)OC(CO)C(O)C2O)C(O)C(O)C1O SMILES RDKit 2017.09.3 bmse001326 BMET001326 CC1OC(OC2C(OC(C(O)CO)C(O)C(O)C=O)OC(CO)C(O)C2O)C(O)C(O)C1O SMILES_CANONICAL RDKit 2017.09.3 bmse001326 BMET001326 CC1OC(OC2C(OC(C(O)CO)C(O)C(O)C=O)OC(CO)C(O)C2O)C(O)C(O)C1O SMILES_ISOMERIC RDKit 2017.09.3 bmse001326 BMET001326 HWHQUWQCBPAQQH-BWRPKUOHSA-N InChI_KEY OpenBabel 2.3.2 bmse001326 BMET001326 ; InChI=1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1 ; InChI ALATIS na bmse001326 BMET001326 ; OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O ; SMILES OpenBabel 2.3.2 bmse001326 BMET001326 ; OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O ; SMILES_CANONICAL OpenBabel 2.3.2 bmse001326 BMET001326 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; (2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal ; 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse001326 BMET001326 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 1 . bmse001326 BMET001326 C2 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 2 . bmse001326 BMET001326 C3 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 3 . bmse001326 BMET001326 C4 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 4 . bmse001326 BMET001326 C5 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 5 . bmse001326 BMET001326 C6 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 6 . bmse001326 BMET001326 C7 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 7 . bmse001326 BMET001326 C8 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 8 . bmse001326 BMET001326 C9 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 9 . bmse001326 BMET001326 C10 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 10 . bmse001326 BMET001326 C11 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 11 . bmse001326 BMET001326 C12 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 12 . bmse001326 BMET001326 C13 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 13 . bmse001326 BMET001326 C14 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 14 . bmse001326 BMET001326 C15 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 15 . bmse001326 BMET001326 C16 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 16 . bmse001326 BMET001326 C17 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 17 . bmse001326 BMET001326 C18 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 18 . bmse001326 BMET001326 O19 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 19 . bmse001326 BMET001326 O20 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 20 . bmse001326 BMET001326 O21 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 21 . bmse001326 BMET001326 O22 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 22 . bmse001326 BMET001326 O23 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 23 . bmse001326 BMET001326 O24 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 24 . bmse001326 BMET001326 O25 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 25 . bmse001326 BMET001326 O26 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 26 . bmse001326 BMET001326 O27 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 27 . bmse001326 BMET001326 O28 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 28 . bmse001326 BMET001326 O29 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 29 . bmse001326 BMET001326 O30 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 30 . bmse001326 BMET001326 O31 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 31 . bmse001326 BMET001326 O32 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 32 . bmse001326 BMET001326 O33 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 33 . bmse001326 BMET001326 H34 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 34 . bmse001326 BMET001326 H35 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 35 . bmse001326 BMET001326 H36 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 36 . bmse001326 BMET001326 H37 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 37 . bmse001326 BMET001326 H38 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 38 . bmse001326 BMET001326 H39 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 39 . bmse001326 BMET001326 H40 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 40 . bmse001326 BMET001326 H41 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 41 . bmse001326 BMET001326 H42 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 42 . bmse001326 BMET001326 H43 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 43 . bmse001326 BMET001326 H44 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 44 . bmse001326 BMET001326 H45 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 45 . bmse001326 BMET001326 H46 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 46 . bmse001326 BMET001326 H47 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 47 . bmse001326 BMET001326 H48 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 48 . bmse001326 BMET001326 H49 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 49 . bmse001326 BMET001326 H50 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 50 . bmse001326 BMET001326 H51 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 51 . bmse001326 BMET001326 H52 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 52 . bmse001326 BMET001326 H53 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 53 . bmse001326 BMET001326 H54 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 54 . bmse001326 BMET001326 H55 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 55 . bmse001326 BMET001326 H56 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 56 . bmse001326 BMET001326 H57 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 57 . bmse001326 BMET001326 H58 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 58 . bmse001326 BMET001326 H59 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 59 . bmse001326 BMET001326 H60 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 60 . bmse001326 BMET001326 H61 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 61 . bmse001326 BMET001326 H62 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 62 . bmse001326 BMET001326 H63 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 63 . bmse001326 BMET001326 H64 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 64 . bmse001326 BMET001326 H65 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 65 . bmse001326 BMET001326 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 H34 no N 1 . bmse001326 BMET001326 2 covalent SING C1 H35 no N 2 . bmse001326 BMET001326 3 covalent SING C1 H36 no N 3 . bmse001326 BMET001326 4 covalent SING C2 H37 no N 4 . bmse001326 BMET001326 5 covalent SING C3 H38 no N 5 . bmse001326 BMET001326 6 covalent SING C3 H39 no N 6 . bmse001326 BMET001326 7 covalent SING C4 H40 no N 7 . bmse001326 BMET001326 8 covalent SING C4 H41 no N 8 . bmse001326 BMET001326 9 covalent SING C5 C1 no N 9 . bmse001326 BMET001326 10 covalent SING C5 H42 no N 10 . bmse001326 BMET001326 11 covalent SING C6 C2 no N 11 . bmse001326 BMET001326 12 covalent SING C6 H43 no N 12 . bmse001326 BMET001326 13 covalent SING C7 C3 no N 13 . bmse001326 BMET001326 14 covalent SING C7 H44 no N 14 . bmse001326 BMET001326 15 covalent SING C8 C4 no N 15 . bmse001326 BMET001326 16 covalent SING C8 H45 no N 16 . bmse001326 BMET001326 17 covalent SING C9 C5 no N 17 . bmse001326 BMET001326 18 covalent SING C9 H46 no N 18 . bmse001326 BMET001326 19 covalent SING C10 C6 no N 19 . bmse001326 BMET001326 20 covalent SING C10 H47 no N 20 . bmse001326 BMET001326 21 covalent SING C11 C8 no N 21 . bmse001326 BMET001326 22 covalent SING C11 H48 no N 22 . bmse001326 BMET001326 23 covalent SING C12 C9 no N 23 . bmse001326 BMET001326 24 covalent SING C12 H49 no N 24 . bmse001326 BMET001326 25 covalent SING C13 C11 no N 25 . bmse001326 BMET001326 26 covalent SING C13 H50 no N 26 . bmse001326 BMET001326 27 covalent SING C14 C12 no N 27 . bmse001326 BMET001326 28 covalent SING C14 H51 no N 28 . bmse001326 BMET001326 29 covalent SING C15 C7 no N 29 . bmse001326 BMET001326 30 covalent SING C15 C10 no N 30 . bmse001326 BMET001326 31 covalent SING C15 H52 no N 31 . bmse001326 BMET001326 32 covalent SING C16 C13 no N 32 . bmse001326 BMET001326 33 covalent SING C16 C18 no N 33 . bmse001326 BMET001326 34 covalent SING C16 H53 no N 34 . bmse001326 BMET001326 35 covalent SING C17 C14 no N 35 . bmse001326 BMET001326 36 covalent SING C17 H54 no N 36 . bmse001326 BMET001326 37 covalent SING C18 H55 no N 37 . bmse001326 BMET001326 38 carbonyl DOUB O19 C2 no N 38 . bmse001326 BMET001326 39 covalent SING O20 C3 no N 39 . bmse001326 BMET001326 40 covalent SING O20 H56 no N 40 . bmse001326 BMET001326 41 covalent SING O21 C4 no N 41 . bmse001326 BMET001326 42 covalent SING O21 H57 no N 42 . bmse001326 BMET001326 43 covalent SING O22 C6 no N 43 . bmse001326 BMET001326 44 covalent SING O22 H58 no N 44 . bmse001326 BMET001326 45 covalent SING O23 C7 no N 45 . bmse001326 BMET001326 46 covalent SING O23 H59 no N 46 . bmse001326 BMET001326 47 covalent SING O24 C9 no N 47 . bmse001326 BMET001326 48 covalent SING O24 H60 no N 48 . bmse001326 BMET001326 49 covalent SING O25 C10 no N 49 . bmse001326 BMET001326 50 covalent SING O25 H61 no N 50 . bmse001326 BMET001326 51 covalent SING O26 C11 no N 51 . bmse001326 BMET001326 52 covalent SING O26 H62 no N 52 . bmse001326 BMET001326 53 covalent SING O27 C12 no N 53 . bmse001326 BMET001326 54 covalent SING O27 H63 no N 54 . bmse001326 BMET001326 55 covalent SING O28 C13 no N 55 . bmse001326 BMET001326 56 covalent SING O28 H64 no N 56 . bmse001326 BMET001326 57 covalent SING O29 C14 no N 57 . bmse001326 BMET001326 58 covalent SING O29 H65 no N 58 . bmse001326 BMET001326 59 covalent SING O30 C5 no N 59 . bmse001326 BMET001326 60 covalent SING O30 C17 no N 60 . bmse001326 BMET001326 61 covalent SING O31 C8 no N 61 . bmse001326 BMET001326 62 covalent SING O31 C18 no N 62 . bmse001326 BMET001326 63 covalent SING O32 C15 no N 63 . bmse001326 BMET001326 64 covalent SING O32 C18 no N 64 . bmse001326 BMET001326 65 covalent SING O33 C16 no N 65 . bmse001326 BMET001326 66 covalent SING O33 C17 no N 66 . bmse001326 BMET001326 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 170484 cid . . . 'same molecule' . bmse001326 BMET001326 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001326 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 2'-Fucosyllactose 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 5 . . mg . CarbSynth 2'-Fucosyllactose OFO67391501 bmse001326 1 2 D2O . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001326 1 3 DSS . 1 $assembly_1 1 $entity_1 . reference 0.01 . . mg/mL . . . . bmse001326 1 4 'sodium phosphate' . 1 $assembly_1 1 $entity_1 . buffer 50 . . mM . . . . bmse001326 1 5 'sodium azide' . 1 $assembly_1 1 $entity_1 . cytocide 500 . . uM . . . . bmse001326 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse001326 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 2'-Fucosyllactose 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 10 . . mg . CarbSynth 2'-Fucosyllactose OFO67391501 bmse001326 2 2 DMSO . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001326 2 3 TMS . 1 $assembly_1 1 $entity_1 . reference 0.05 . . % . . . . bmse001326 2 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 bmse001326 _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 pressure 1 . atm bmse001326 1 temperature 298 0.1 K bmse001326 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 bmse001326 _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 pD 7.4 0.37 pH bmse001326 2 pressure 1 . atm bmse001326 2 temperature 298 0.1 K bmse001326 2 stop_ save_ ############################ # Computer software used # ############################ save_software_alatis _Software.Sf_category software _Software.Sf_framecode software_alatis _Software.Entry_ID bmse001326 _Software.ID 1 _Software.Type . _Software.Name ALATIS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM . http://alatis.nmrfam.wisc.edu/ bmse001326 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'atom nomenclature correction' bmse001326 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_alatis bmse001326 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001326 _Software.ID 2 _Software.Type . _Software.Name NMRBot _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM . http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001326 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001326 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $citation_nmrbot bmse001326 2 stop_ save_ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001326 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/ bmse001326 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001326 3 . 'data analysis' bmse001326 3 . 'peak picking' bmse001326 3 . processing bmse001326 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_kerry _NMR_spectrometer.Entry_ID bmse001326 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001326 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 11 '1D 1H' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 12 '2D 1H-1H TOCSY' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 13 '1D 13C' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 14 '1D DEPT90' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 15 '1D DEPT135' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 16 '2D 1H-13C HSQC' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 17 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 18 '2D 1H-13C HMBC' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 19 '2D 1H-1H COSY' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 20 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001326 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory 'NMR experiment directory' nmr/set01 '1D 1H' bmse001326 1 1 1D_1H.png image/png 'Spectral image' nmr/set01/spectra/1D_1H . bmse001326 1 1 1D_1H.xml text/xml 'Peak list' nmr/set01/transitions/1D_1H 'TopSpin XML' bmse001326 1 2 2 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H TOCSY' bmse001326 1 2 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_TOCSY . bmse001326 1 3 1D_13C.png image/png 'Spectral image' nmr/set01/spectra/1D_13C . bmse001326 1 3 1D_13C.xml text/xml 'Peak list' nmr/set01/transitions/1D_13C 'TopSpin XML' bmse001326 1 3 3 text/directory 'NMR experiment directory' nmr/set01 '1D 13C' bmse001326 1 4 1D_DEPT90.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT90 . bmse001326 1 4 1D_DEPT90.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT90 'TopSpin XML' bmse001326 1 4 4 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT90' bmse001326 1 5 1D_DEPT135.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT135 . bmse001326 1 5 1D_DEPT135.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT135 'TopSpin XML' bmse001326 1 5 5 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT135' bmse001326 1 6 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC . bmse001326 1 6 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001326 1 6 6 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC' bmse001326 1 7 7 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC SW small' bmse001326 1 8 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HMBC . bmse001326 1 8 8 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HMBC' bmse001326 1 9 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_COSY . bmse001326 1 9 9 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H COSY' bmse001326 1 10 10 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001326 1 10 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001326 1 11 1 text/directory 'NMR experiment directory' nmr/set02 '1D 1H' bmse001326 1 11 1D_1H.png image/png 'Spectral image' nmr/set02/spectra/1D_1H . bmse001326 1 11 1D_1H.xml text/xml 'Peak list' nmr/set02/transitions/1D_1H 'TopSpin XML' bmse001326 1 12 2 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-1H TOCSY' bmse001326 1 12 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-1H_TOCSY . bmse001326 1 13 1D_13C.png image/png 'Spectral image' nmr/set02/spectra/1D_13C . bmse001326 1 13 1D_13C.xml text/xml 'Peak list' nmr/set02/transitions/1D_13C 'TopSpin XML' bmse001326 1 13 3 text/directory 'NMR experiment directory' nmr/set02 '1D 13C' bmse001326 1 14 1D_DEPT90.png image/png 'Spectral image' nmr/set02/spectra/1D_DEPT90 . bmse001326 1 14 1D_DEPT90.xml text/xml 'Peak list' nmr/set02/transitions/1D_DEPT90 'TopSpin XML' bmse001326 1 14 4 text/directory 'NMR experiment directory' nmr/set02 '1D DEPT90' bmse001326 1 15 1D_DEPT135.png image/png 'Spectral image' nmr/set02/spectra/1D_DEPT135 . bmse001326 1 15 1D_DEPT135.xml text/xml 'Peak list' nmr/set02/transitions/1D_DEPT135 'TopSpin XML' bmse001326 1 15 5 text/directory 'NMR experiment directory' nmr/set02 '1D DEPT135' bmse001326 1 16 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HSQC . bmse001326 1 16 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set02/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001326 1 16 6 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC' bmse001326 1 17 7 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC SW small' bmse001326 1 18 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HMBC . bmse001326 1 18 8 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HMBC' bmse001326 1 19 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-1H_COSY . bmse001326 1 19 9 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-1H COSY' bmse001326 1 20 10 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001326 1 20 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001326 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_TMS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_TMS _Chem_shift_reference.Entry_ID bmse001326 _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 TMS 'methyl carbons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001326 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001326 1 stop_ save_ save_chem_shift_reference_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_DSS _Chem_shift_reference.Entry_ID bmse001326 _Chem_shift_reference.ID 2 _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 carbons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001326 2 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001326 2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_1 _Assigned_chem_shift_list.Entry_ID bmse001326 _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_DSS _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 '1D 1H' 1 $sample_1 . bmse001326 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001326 1 3 '1D 13C' 1 $sample_1 . bmse001326 1 4 '1D DEPT90' 1 $sample_1 . bmse001326 1 5 '1D DEPT135' 1 $sample_1 . bmse001326 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001326 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001326 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001326 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001326 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001326 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 3 $software_topspin . . bmse001326 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 1 BMET001326 C1 C 13 18.0098 . . 1 . . . . . . . . . bmse001326 1 2 2 1 1 1 1 BMET001326 C2 C 13 98.6321 . . 1 . . . . . . . . . bmse001326 1 3 3 1 1 1 1 BMET001326 C3 C 13 62.7514 . . 4 . . . . . . . . . bmse001326 1 4 4 1 1 1 1 BMET001326 C4 C 13 63.8419 . . 4 . . . . . . . . . bmse001326 1 5 5 1 1 1 1 BMET001326 C5 C 13 69.671 . . 1 . . . . . . . . . bmse001326 1 6 6 1 1 1 1 BMET001326 C6 C 13 77.9576 . . 4 . . . . . . . . . bmse001326 1 7 7 1 1 1 1 BMET001326 C7 C 13 78.0488 . . 4 . . . . . . . . . bmse001326 1 8 8 1 1 1 1 BMET001326 C8 C 13 78.4906 . . 4 . . . . . . . . . bmse001326 1 9 9 1 1 1 1 BMET001326 C9 C 13 78.9793 . . 4 . . . . . . . . . bmse001326 1 10 10 1 1 1 1 BMET001326 C10 C 13 70.8682 . . 4 . . . . . . . . . bmse001326 1 11 11 1 1 1 1 BMET001326 C11 C 13 71.8634 . . 4 . . . . . . . . . bmse001326 1 12 12 1 1 1 1 BMET001326 C12 C 13 72.3225 . . 4 . . . . . . . . . bmse001326 1 13 13 1 1 1 1 BMET001326 C13 C 13 73.9938 . . 4 . . . . . . . . . bmse001326 1 14 14 1 1 1 1 BMET001326 C14 C 13 74.3958 . . 4 . . . . . . . . . bmse001326 1 15 15 1 1 1 1 BMET001326 C15 C 13 76.3139 . . 4 . . . . . . . . . bmse001326 1 16 16 1 1 1 1 BMET001326 C16 C 13 76.6425 . . 4 . . . . . . . . . bmse001326 1 17 17 1 1 1 1 BMET001326 C17 C 13 102.0568 . . 1 . . . . . . . . . bmse001326 1 18 18 1 1 1 1 BMET001326 C18 C 13 102.9436 . . 1 . . . . . . . . . bmse001326 1 19 34 1 1 1 1 BMET001326 H34 H 1 1.2155 . . 1 . . . . . . . . . bmse001326 1 20 35 1 1 1 1 BMET001326 H35 H 1 1.2155 . . 1 . . . . . . . . . bmse001326 1 21 36 1 1 1 1 BMET001326 H36 H 1 1.2155 . . 1 . . . . . . . . . bmse001326 1 22 37 1 1 1 1 BMET001326 H37 H 1 5.2191 . . 1 . . . . . . . . . bmse001326 1 23 38 1 1 1 1 BMET001326 H38 H 1 3.7325 . . 4 . . . . . . . . . bmse001326 1 24 39 1 1 1 1 BMET001326 H39 H 1 3.7786 . . 4 . . . . . . . . . bmse001326 1 25 40 1 1 1 1 BMET001326 H40 H 1 3.8017 . . 4 . . . . . . . . . bmse001326 1 26 41 1 1 1 1 BMET001326 H41 H 1 3.9362 . . 4 . . . . . . . . . bmse001326 1 27 42 1 1 1 1 BMET001326 H42 H 1 4.2278 . . 1 . . . . . . . . . bmse001326 1 28 43 1 1 1 1 BMET001326 H43 H 1 3.2987 . . 4 . . . . . . . . . bmse001326 1 29 44 1 1 1 1 BMET001326 H44 H 1 3.4771 . . 4 . . . . . . . . . bmse001326 1 30 45 1 1 1 1 BMET001326 H45 H 1 3.5832 . . 4 . . . . . . . . . bmse001326 1 31 46 1 1 1 1 BMET001326 H46 H 1 3.6555 . . 4 . . . . . . . . . bmse001326 1 32 47 1 1 1 1 BMET001326 H47 H 1 3.6909 . . 4 . . . . . . . . . bmse001326 1 33 48 1 1 1 1 BMET001326 H48 H 1 3.7195 . . 4 . . . . . . . . . bmse001326 1 34 49 1 1 1 1 BMET001326 H49 H 1 3.7818 . . 4 . . . . . . . . . bmse001326 1 35 50 1 1 1 1 BMET001326 H50 H 1 3.7885 . . 4 . . . . . . . . . bmse001326 1 36 51 1 1 1 1 BMET001326 H51 H 1 3.802 . . 4 . . . . . . . . . bmse001326 1 37 52 1 1 1 1 BMET001326 H52 H 1 3.8642 . . 4 . . . . . . . . . bmse001326 1 38 53 1 1 1 1 BMET001326 H53 H 1 3.8861 . . 4 . . . . . . . . . bmse001326 1 39 54 1 1 1 1 BMET001326 H54 H 1 5.3006 . . 1 . . . . . . . . . bmse001326 1 40 55 1 1 1 1 BMET001326 H55 H 1 4.5198 . . 1 . . . . . . . . . bmse001326 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse001326 1 1 4 bmse001326 1 2 6 bmse001326 1 2 7 bmse001326 1 2 8 bmse001326 1 2 9 bmse001326 1 2 10 bmse001326 1 2 11 bmse001326 1 2 12 bmse001326 1 2 13 bmse001326 1 2 14 bmse001326 1 2 15 bmse001326 1 2 16 bmse001326 1 3 23 bmse001326 1 3 24 bmse001326 1 3 25 bmse001326 1 3 26 bmse001326 1 4 28 bmse001326 1 4 29 bmse001326 1 4 30 bmse001326 1 4 31 bmse001326 1 4 32 bmse001326 1 4 33 bmse001326 1 4 34 bmse001326 1 4 35 bmse001326 1 4 36 bmse001326 1 4 37 bmse001326 1 4 38 bmse001326 1 stop_ save_ save_chem_shift_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_2 _Assigned_chem_shift_list.Entry_ID bmse001326 _Assigned_chem_shift_list.ID 2 _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_TMS _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 11 '1D 1H' 2 $sample_2 . bmse001326 2 12 '2D 1H-1H TOCSY' 2 $sample_2 . bmse001326 2 13 '1D 13C' 2 $sample_2 . bmse001326 2 14 '1D DEPT90' 2 $sample_2 . bmse001326 2 15 '1D DEPT135' 2 $sample_2 . bmse001326 2 16 '2D 1H-13C HSQC' 2 $sample_2 . bmse001326 2 17 '2D 1H-13C HSQC SW small' 2 $sample_2 . bmse001326 2 18 '2D 1H-13C HMBC' 2 $sample_2 . bmse001326 2 19 '2D 1H-1H COSY' 2 $sample_2 . bmse001326 2 20 '2D 1H-13C HSQC-TOCSY-ADIA' 2 $sample_2 . bmse001326 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_topspin . . bmse001326 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 1 BMET001326 C1 C 13 16.4749 . . 1 . . . . . . . . . bmse001326 2 2 2 1 1 1 1 BMET001326 C2 C 13 92.0818 . . 1 . . . . . . . . . bmse001326 2 3 3 1 1 1 1 BMET001326 C3 C 13 59.6603 . . 4 . . . . . . . . . bmse001326 2 4 4 1 1 1 1 BMET001326 C4 C 13 60.1812 . . 4 . . . . . . . . . bmse001326 2 5 5 1 1 1 1 BMET001326 C5 C 13 66.415 . . 1 . . . . . . . . . bmse001326 2 6 6 1 1 1 1 BMET001326 C6 C 13 75.316 . . 4 . . . . . . . . . bmse001326 2 7 7 1 1 1 1 BMET001326 C7 C 13 77.1686 . . 4 . . . . . . . . . bmse001326 2 8 8 1 1 1 1 BMET001326 C8 C 13 77.8242 . . 4 . . . . . . . . . bmse001326 2 9 9 1 1 1 1 BMET001326 C9 C 13 78.1976 . . 4 . . . . . . . . . bmse001326 2 10 10 1 1 1 1 BMET001326 C10 C 13 68.1677 . . 4 . . . . . . . . . bmse001326 2 11 11 1 1 1 1 BMET001326 C11 C 13 68.7731 . . 4 . . . . . . . . . bmse001326 2 12 12 1 1 1 1 BMET001326 C12 C 13 69.6656 . . 4 . . . . . . . . . bmse001326 2 13 13 1 1 1 1 BMET001326 C13 C 13 70.9476 . . 4 . . . . . . . . . bmse001326 2 14 14 1 1 1 1 BMET001326 C14 C 13 71.6769 . . 4 . . . . . . . . . bmse001326 2 15 15 1 1 1 1 BMET001326 C15 C 13 72.3791 . . 4 . . . . . . . . . bmse001326 2 16 16 1 1 1 1 BMET001326 C16 C 13 73.7465 . . 4 . . . . . . . . . bmse001326 2 17 17 1 1 1 1 BMET001326 C17 C 13 100.445 . . 1 . . . . . . . . . bmse001326 2 18 18 1 1 1 1 BMET001326 C18 C 13 101.0591 . . 1 . . . . . . . . . bmse001326 2 19 34 1 1 1 1 BMET001326 H34 H 1 1.0353 . . 1 . . . . . . . . . bmse001326 2 20 35 1 1 1 1 BMET001326 H35 H 1 1.0353 . . 1 . . . . . . . . . bmse001326 2 21 36 1 1 1 1 BMET001326 H36 H 1 1.0353 . . 1 . . . . . . . . . bmse001326 2 22 37 1 1 1 1 BMET001326 H37 H 1 4.3087 . . 1 . . . . . . . . . bmse001326 2 23 38 1 1 1 1 BMET001326 H38 H 1 3.1603 . . 4 . . . . . . . . . bmse001326 2 24 39 1 1 1 1 BMET001326 H39 H 1 3.3952 . . 4 . . . . . . . . . bmse001326 2 25 40 1 1 1 1 BMET001326 H40 H 1 3.4371 . . 4 . . . . . . . . . bmse001326 2 26 41 1 1 1 1 BMET001326 H41 H 1 3.4435 . . 4 . . . . . . . . . bmse001326 2 27 42 1 1 1 1 BMET001326 H42 H 1 4.0067 . . 1 . . . . . . . . . bmse001326 2 28 43 1 1 1 1 BMET001326 H43 H 1 3.4736 . . 4 . . . . . . . . . bmse001326 2 29 44 1 1 1 1 BMET001326 H44 H 1 3.5336 . . 4 . . . . . . . . . bmse001326 2 30 45 1 1 1 1 BMET001326 H45 H 1 3.5352 . . 4 . . . . . . . . . bmse001326 2 31 46 1 1 1 1 BMET001326 H46 H 1 3.5368 . . 4 . . . . . . . . . bmse001326 2 32 47 1 1 1 1 BMET001326 H47 H 1 3.5433 . . 4 . . . . . . . . . bmse001326 2 33 48 1 1 1 1 BMET001326 H48 H 1 3.5497 . . 4 . . . . . . . . . bmse001326 2 34 49 1 1 1 1 BMET001326 H49 H 1 3.5634 . . 4 . . . . . . . . . bmse001326 2 35 50 1 1 1 1 BMET001326 H50 H 1 3.6398 . . 4 . . . . . . . . . bmse001326 2 36 51 1 1 1 1 BMET001326 H51 H 1 3.6462 . . 4 . . . . . . . . . bmse001326 2 37 52 1 1 1 1 BMET001326 H52 H 1 3.6466 . . 4 . . . . . . . . . bmse001326 2 38 53 1 1 1 1 BMET001326 H53 H 1 3.1603 . . 4 . . . . . . . . . bmse001326 2 39 54 1 1 1 1 BMET001326 H54 H 1 5.0085 . . 1 . . . . . . . . . bmse001326 2 40 55 1 1 1 1 BMET001326 H55 H 1 4.2987 . . 1 . . . . . . . . . bmse001326 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse001326 2 1 4 bmse001326 2 2 6 bmse001326 2 2 7 bmse001326 2 2 8 bmse001326 2 2 9 bmse001326 2 2 10 bmse001326 2 2 11 bmse001326 2 2 12 bmse001326 2 2 13 bmse001326 2 2 14 bmse001326 2 2 15 bmse001326 2 2 16 bmse001326 2 3 23 bmse001326 2 3 24 bmse001326 2 3 25 bmse001326 2 3 26 bmse001326 2 3 28 bmse001326 2 3 29 bmse001326 2 3 30 bmse001326 2 3 31 bmse001326 2 3 32 bmse001326 2 3 33 bmse001326 2 3 34 bmse001326 2 3 35 bmse001326 2 3 36 bmse001326 2 3 37 bmse001326 2 3 38 bmse001326 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001326 _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 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_1 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 'Full H' . . 16.03 ppm . . . . . . bmse001326 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 3 $software_topspin . . bmse001326 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001326 1 2 . . . bmse001326 1 3 . . . bmse001326 1 4 . . . bmse001326 1 5 . . . bmse001326 1 6 . . . bmse001326 1 7 . . . bmse001326 1 8 . . . bmse001326 1 9 . . . bmse001326 1 10 . . . bmse001326 1 11 . . . bmse001326 1 12 . . . bmse001326 1 13 . . . bmse001326 1 14 . . . bmse001326 1 15 . . . bmse001326 1 16 . . . bmse001326 1 17 . . . bmse001326 1 18 . . . bmse001326 1 19 . . . bmse001326 1 20 . . . bmse001326 1 21 . . . bmse001326 1 22 . . . bmse001326 1 23 . . . bmse001326 1 24 . . . bmse001326 1 25 . . . bmse001326 1 26 . . . bmse001326 1 27 . . . bmse001326 1 28 . . . bmse001326 1 29 . . . bmse001326 1 30 . . . bmse001326 1 31 . . . bmse001326 1 32 . . . bmse001326 1 33 . . . bmse001326 1 34 . . . bmse001326 1 35 . . . bmse001326 1 36 . . . bmse001326 1 37 . . . bmse001326 1 38 . . . bmse001326 1 39 . . . bmse001326 1 40 . . . bmse001326 1 41 . . . bmse001326 1 42 . . . bmse001326 1 43 . . . bmse001326 1 44 . . . bmse001326 1 45 . . . bmse001326 1 46 . . . bmse001326 1 47 . . . bmse001326 1 48 . . . bmse001326 1 49 . . . bmse001326 1 50 . . . bmse001326 1 51 . . . bmse001326 1 52 . . . bmse001326 1 53 . . . bmse001326 1 54 . . . bmse001326 1 55 . . . bmse001326 1 56 . . . bmse001326 1 57 . . . bmse001326 1 58 . . . bmse001326 1 59 . . . bmse001326 1 60 . . . bmse001326 1 61 . . . bmse001326 1 62 . . . bmse001326 1 63 . . . bmse001326 1 64 . . . bmse001326 1 65 . . . bmse001326 1 66 . . . bmse001326 1 67 . . . bmse001326 1 68 . . . bmse001326 1 69 . . . bmse001326 1 70 . . . bmse001326 1 71 . . . bmse001326 1 72 . . . bmse001326 1 73 . . . bmse001326 1 74 . . . bmse001326 1 75 . . . bmse001326 1 76 . . . bmse001326 1 77 . . . bmse001326 1 78 . . . bmse001326 1 79 . . . bmse001326 1 80 . . . bmse001326 1 81 . . . bmse001326 1 82 . . . bmse001326 1 83 . . . bmse001326 1 84 . . . bmse001326 1 85 . . . bmse001326 1 86 . . . bmse001326 1 87 . . . bmse001326 1 88 . . . bmse001326 1 89 . . . bmse001326 1 90 . . . bmse001326 1 91 . . . bmse001326 1 92 . . . bmse001326 1 93 . . . bmse001326 1 94 . . . bmse001326 1 95 . . . bmse001326 1 96 . . . bmse001326 1 97 . . . bmse001326 1 98 . . . bmse001326 1 99 . . . bmse001326 1 100 . . . bmse001326 1 101 . . . bmse001326 1 102 . . . bmse001326 1 103 . . . bmse001326 1 104 . . . bmse001326 1 105 . . . bmse001326 1 106 . . . bmse001326 1 107 . . . bmse001326 1 108 . . . bmse001326 1 109 . . . bmse001326 1 110 . . . bmse001326 1 111 . . . bmse001326 1 112 . . . bmse001326 1 113 . . . bmse001326 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 64.72984 . 'relative height' bmse001326 1 2 . 36.94745 . 'relative height' bmse001326 1 3 . 37.31446 . 'relative height' bmse001326 1 4 . 127.8547 . 'relative height' bmse001326 1 5 . 11609.23 . 'relative height' bmse001326 1 6 . 94.93093 . 'relative height' bmse001326 1 7 . 6199.681 . 'relative height' bmse001326 1 8 . 6089.634 . 'relative height' bmse001326 1 9 . 51.29328 . 'relative height' bmse001326 1 10 . 20.3065 . 'relative height' bmse001326 1 11 . 66.22059 . 'relative height' bmse001326 1 12 . 45.89108 . 'relative height' bmse001326 1 13 . 51.29541 . 'relative height' bmse001326 1 14 . 7133.646 . 'relative height' bmse001326 1 15 . 7443.188 . 'relative height' bmse001326 1 16 . 11445.73 . 'relative height' bmse001326 1 17 . 11879.32 . 'relative height' bmse001326 1 18 . 49.38841 . 'relative height' bmse001326 1 19 . 45.86809 . 'relative height' bmse001326 1 20 . 26.20757 . 'relative height' bmse001326 1 21 . 30.00721 . 'relative height' bmse001326 1 22 . 74.18012 . 'relative height' bmse001326 1 23 . 71.60426 . 'relative height' bmse001326 1 24 . 1100.693 . 'relative height' bmse001326 1 25 . 3640.2 . 'relative height' bmse001326 1 26 . 4495.234 . 'relative height' bmse001326 1 27 . 5437.174 . 'relative height' bmse001326 1 28 . 4767.793 . 'relative height' bmse001326 1 29 . 1393.684 . 'relative height' bmse001326 1 30 . 67.2818 . 'relative height' bmse001326 1 31 . 74.26545 . 'relative height' bmse001326 1 32 . 118.3036 . 'relative height' bmse001326 1 33 . 104.6908 . 'relative height' bmse001326 1 34 . 109.9919 . 'relative height' bmse001326 1 35 . 3843.255 . 'relative height' bmse001326 1 36 . 4107.566 . 'relative height' bmse001326 1 37 . 5359.884 . 'relative height' bmse001326 1 38 . 2016.922 . 'relative height' bmse001326 1 39 . 4570.295 . 'relative height' bmse001326 1 40 . 4858.113 . 'relative height' bmse001326 1 41 . 11889.55 . 'relative height' bmse001326 1 42 . 22196.89 . 'relative height' bmse001326 1 43 . 16348.89 . 'relative height' bmse001326 1 44 . 9747.38 . 'relative height' bmse001326 1 45 . 6855.898 . 'relative height' bmse001326 1 46 . 17320.9 . 'relative height' bmse001326 1 47 . 25299.22 . 'relative height' bmse001326 1 48 . 32470.69 . 'relative height' bmse001326 1 49 . 17314.8 . 'relative height' bmse001326 1 50 . 5830.529 . 'relative height' bmse001326 1 51 . 4247.348 . 'relative height' bmse001326 1 52 . 13443.78 . 'relative height' bmse001326 1 53 . 12075.59 . 'relative height' bmse001326 1 54 . 6037.77 . 'relative height' bmse001326 1 55 . 9101.315 . 'relative height' bmse001326 1 56 . 7816.113 . 'relative height' bmse001326 1 57 . 7118.162 . 'relative height' bmse001326 1 58 . 6442.068 . 'relative height' bmse001326 1 59 . 7367.921 . 'relative height' bmse001326 1 60 . 7565.71 . 'relative height' bmse001326 1 61 . 12306.08 . 'relative height' bmse001326 1 62 . 9843.859 . 'relative height' bmse001326 1 63 . 6620.712 . 'relative height' bmse001326 1 64 . 5952.625 . 'relative height' bmse001326 1 65 . 5728.984 . 'relative height' bmse001326 1 66 . 5888.974 . 'relative height' bmse001326 1 67 . 4731.411 . 'relative height' bmse001326 1 68 . 10130.95 . 'relative height' bmse001326 1 69 . 4235.21 . 'relative height' bmse001326 1 70 . 4404.382 . 'relative height' bmse001326 1 71 . 47.41635 . 'relative height' bmse001326 1 72 . 62.53908 . 'relative height' bmse001326 1 73 . 2591.53 . 'relative height' bmse001326 1 74 . 2685.05 . 'relative height' bmse001326 1 75 . 2761.562 . 'relative height' bmse001326 1 76 . 2525.178 . 'relative height' bmse001326 1 77 . 2478.277 . 'relative height' bmse001326 1 78 . 2456.805 . 'relative height' bmse001326 1 79 . 2186.068 . 'relative height' bmse001326 1 80 . 72.38832 . 'relative height' bmse001326 1 81 . 106.5292 . 'relative height' bmse001326 1 82 . 1204.874 . 'relative height' bmse001326 1 83 . 4813.911 . 'relative height' bmse001326 1 84 . 5697.369 . 'relative height' bmse001326 1 85 . 4813.614 . 'relative height' bmse001326 1 86 . 4081.78 . 'relative height' bmse001326 1 87 . -19.24934 . 'relative height' bmse001326 1 88 . 21.29574 . 'relative height' bmse001326 1 89 . -19.40203 . 'relative height' bmse001326 1 90 . 300.7342 . 'relative height' bmse001326 1 91 . 326.9481 . 'relative height' bmse001326 1 92 . 321.5749 . 'relative height' bmse001326 1 93 . 75.8752 . 'relative height' bmse001326 1 94 . 79.67325 . 'relative height' bmse001326 1 95 . 137.0382 . 'relative height' bmse001326 1 96 . 119.3073 . 'relative height' bmse001326 1 97 . 236.2974 . 'relative height' bmse001326 1 98 . 126.5648 . 'relative height' bmse001326 1 99 . 131.8078 . 'relative height' bmse001326 1 100 . 83.11824 . 'relative height' bmse001326 1 101 . 79.28829 . 'relative height' bmse001326 1 102 . 20.20931 . 'relative height' bmse001326 1 103 . 148.6586 . 'relative height' bmse001326 1 104 . 146.8692 . 'relative height' bmse001326 1 105 . 26307.01 . 'relative height' bmse001326 1 106 . 25317.9 . 'relative height' bmse001326 1 107 . 38.34523 . 'relative height' bmse001326 1 108 . 285.7227 . 'relative height' bmse001326 1 109 . 126.8749 . 'relative height' bmse001326 1 110 . 19.73551 . 'relative height' bmse001326 1 111 . 291.6723 . 'relative height' bmse001326 1 112 . 236.7735 . 'relative height' bmse001326 1 113 . 275.0241 . 'relative height' bmse001326 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 5.338916 . . . . . . . . . . . bmse001326 1 2 . 1 5.256776 . . . . . . . . . . . bmse001326 1 3 . 1 5.249848 . . . . . . . . . . . bmse001326 1 4 . 1 5.192676 . . . . . . . . . . . bmse001326 1 5 . 1 5.168469 . . . . . . . . . . . bmse001326 1 6 . 1 5.140816 . . . . . . . . . . . bmse001326 1 7 . 1 5.089595 . . . . . . . . . . . bmse001326 1 8 . 1 5.082092 . . . . . . . . . . . bmse001326 1 9 . 1 4.994159 . . . . . . . . . . . bmse001326 1 10 . 1 4.917246 . . . . . . . . . . . bmse001326 1 11 . 1 4.702123 . . . . . . . . . . . bmse001326 1 12 . 1 4.552201 . . . . . . . . . . . bmse001326 1 13 . 1 4.536004 . . . . . . . . . . . bmse001326 1 14 . 1 4.503193 . . . . . . . . . . . bmse001326 1 15 . 1 4.487246 . . . . . . . . . . . bmse001326 1 16 . 1 4.391079 . . . . . . . . . . . bmse001326 1 17 . 1 4.37557 . . . . . . . . . . . bmse001326 1 18 . 1 4.340257 . . . . . . . . . . . bmse001326 1 19 . 1 4.323803 . . . . . . . . . . . bmse001326 1 20 . 1 4.30086 . . . . . . . . . . . bmse001326 1 21 . 1 4.263786 . . . . . . . . . . . bmse001326 1 22 . 1 4.224853 . . . . . . . . . . . bmse001326 1 23 . 1 4.209775 . . . . . . . . . . . bmse001326 1 24 . 1 4.135015 . . . . . . . . . . . bmse001326 1 25 . 1 4.121911 . . . . . . . . . . . bmse001326 1 26 . 1 4.107958 . . . . . . . . . . . bmse001326 1 27 . 1 4.092843 . . . . . . . . . . . bmse001326 1 28 . 1 4.07917 . . . . . . . . . . . bmse001326 1 29 . 1 4.065871 . . . . . . . . . . . bmse001326 1 30 . 1 3.96076 . . . . . . . . . . . bmse001326 1 31 . 1 3.933265 . . . . . . . . . . . bmse001326 1 32 . 1 3.892604 . . . . . . . . . . . bmse001326 1 33 . 1 3.883415 . . . . . . . . . . . bmse001326 1 34 . 1 3.857084 . . . . . . . . . . . bmse001326 1 35 . 1 3.819477 . . . . . . . . . . . bmse001326 1 36 . 1 3.816474 . . . . . . . . . . . bmse001326 1 37 . 1 3.795557 . . . . . . . . . . . bmse001326 1 38 . 1 3.778534 . . . . . . . . . . . bmse001326 1 39 . 1 3.766094 . . . . . . . . . . . bmse001326 1 40 . 1 3.762048 . . . . . . . . . . . bmse001326 1 41 . 1 3.754886 . . . . . . . . . . . bmse001326 1 42 . 1 3.748109 . . . . . . . . . . . bmse001326 1 43 . 1 3.742132 . . . . . . . . . . . bmse001326 1 44 . 1 3.723218 . . . . . . . . . . . bmse001326 1 45 . 1 3.716474 . . . . . . . . . . . bmse001326 1 46 . 1 3.670717 . . . . . . . . . . . bmse001326 1 47 . 1 3.655611 . . . . . . . . . . . bmse001326 1 48 . 1 3.648596 . . . . . . . . . . . bmse001326 1 49 . 1 3.639935 . . . . . . . . . . . bmse001326 1 50 . 1 3.630697 . . . . . . . . . . . bmse001326 1 51 . 1 3.618388 . . . . . . . . . . . bmse001326 1 52 . 1 3.607559 . . . . . . . . . . . bmse001326 1 53 . 1 3.600934 . . . . . . . . . . . bmse001326 1 54 . 1 3.592071 . . . . . . . . . . . bmse001326 1 55 . 1 3.587303 . . . . . . . . . . . bmse001326 1 56 . 1 3.576396 . . . . . . . . . . . bmse001326 1 57 . 1 3.573877 . . . . . . . . . . . bmse001326 1 58 . 1 3.56864 . . . . . . . . . . . bmse001326 1 59 . 1 3.558963 . . . . . . . . . . . bmse001326 1 60 . 1 3.553993 . . . . . . . . . . . bmse001326 1 61 . 1 3.540131 . . . . . . . . . . . bmse001326 1 62 . 1 3.523991 . . . . . . . . . . . bmse001326 1 63 . 1 3.505676 . . . . . . . . . . . bmse001326 1 64 . 1 3.460577 . . . . . . . . . . . bmse001326 1 65 . 1 3.459107 . . . . . . . . . . . bmse001326 1 66 . 1 3.457952 . . . . . . . . . . . bmse001326 1 67 . 1 3.453464 . . . . . . . . . . . bmse001326 1 68 . 1 3.439719 . . . . . . . . . . . bmse001326 1 69 . 1 3.433909 . . . . . . . . . . . bmse001326 1 70 . 1 3.420671 . . . . . . . . . . . bmse001326 1 71 . 1 3.391146 . . . . . . . . . . . bmse001326 1 72 . 1 3.373767 . . . . . . . . . . . bmse001326 1 73 . 1 3.352569 . . . . . . . . . . . bmse001326 1 74 . 1 3.349869 . . . . . . . . . . . bmse001326 1 75 . 1 3.341584 . . . . . . . . . . . bmse001326 1 76 . 1 3.338387 . . . . . . . . . . . bmse001326 1 77 . 1 3.333139 . . . . . . . . . . . bmse001326 1 78 . 1 3.330057 . . . . . . . . . . . bmse001326 1 79 . 1 3.321803 . . . . . . . . . . . bmse001326 1 80 . 1 3.295473 . . . . . . . . . . . bmse001326 1 81 . 1 3.269948 . . . . . . . . . . . bmse001326 1 82 . 1 3.202751 . . . . . . . . . . . bmse001326 1 83 . 1 3.171155 . . . . . . . . . . . bmse001326 1 84 . 1 3.154937 . . . . . . . . . . . bmse001326 1 85 . 1 3.152247 . . . . . . . . . . . bmse001326 1 86 . 1 3.136113 . . . . . . . . . . . bmse001326 1 87 . 1 3.083728 . . . . . . . . . . . bmse001326 1 88 . 1 3.007316 . . . . . . . . . . . bmse001326 1 89 . 1 2.960271 . . . . . . . . . . . bmse001326 1 90 . 1 2.787356 . . . . . . . . . . . bmse001326 1 91 . 1 2.771882 . . . . . . . . . . . bmse001326 1 92 . 1 2.755746 . . . . . . . . . . . bmse001326 1 93 . 1 1.651671 . . . . . . . . . . . bmse001326 1 94 . 1 1.64129 . . . . . . . . . . . bmse001326 1 95 . 1 1.635457 . . . . . . . . . . . bmse001326 1 96 . 1 1.628505 . . . . . . . . . . . bmse001326 1 97 . 1 1.619236 . . . . . . . . . . . bmse001326 1 98 . 1 1.610012 . . . . . . . . . . . bmse001326 1 99 . 1 1.602628 . . . . . . . . . . . bmse001326 1 100 . 1 1.596773 . . . . . . . . . . . bmse001326 1 101 . 1 1.586052 . . . . . . . . . . . bmse001326 1 102 . 1 1.320483 . . . . . . . . . . . bmse001326 1 103 . 1 1.213604 . . . . . . . . . . . bmse001326 1 104 . 1 1.202484 . . . . . . . . . . . bmse001326 1 105 . 1 1.087761 . . . . . . . . . . . bmse001326 1 106 . 1 1.074698 . . . . . . . . . . . bmse001326 1 107 . 1 0.985362 . . . . . . . . . . . bmse001326 1 108 . 1 0.956015 . . . . . . . . . . . bmse001326 1 109 . 1 0.945791 . . . . . . . . . . . bmse001326 1 110 . 1 0.752421 . . . . . . . . . . . bmse001326 1 111 . 1 0.50573 . . . . . . . . . . . bmse001326 1 112 . 1 0.488775 . . . . . . . . . . . bmse001326 1 113 . 1 0.471734 . . . . . . . . . . . bmse001326 1 stop_ save_ save_spectral_peaks_2D_1H-13C_HSQC_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_set02 _Spectral_peak_list.Entry_ID bmse001326 _Spectral_peak_list.ID 10 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 16 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _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 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 . . C 13 'Full C' . . 165.00 ppm . . . . . . bmse001326 10 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001326 10 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 3 $software_topspin . . bmse001326 10 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001326 10 2 . . . bmse001326 10 3 . . . bmse001326 10 4 . . . bmse001326 10 5 . . . bmse001326 10 6 . . . bmse001326 10 7 . . . bmse001326 10 8 . . . bmse001326 10 9 . . . bmse001326 10 10 . . . bmse001326 10 11 . . . bmse001326 10 12 . . . bmse001326 10 13 . . . bmse001326 10 14 . . . bmse001326 10 15 . . . bmse001326 10 16 . . . bmse001326 10 17 . . . bmse001326 10 18 . . . bmse001326 10 19 . . . bmse001326 10 20 . . . bmse001326 10 21 . . . bmse001326 10 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 99080.4892578125 . 'relative height' bmse001326 10 2 . 124988.1552734375 . 'relative height' bmse001326 10 3 . 16815.205078125 . 'relative height' bmse001326 10 4 . 108993.8828125 . 'relative height' bmse001326 10 5 . 99046.0869140625 . 'relative height' bmse001326 10 6 . 133032.1015625 . 'relative height' bmse001326 10 7 . 115062.8388671875 . 'relative height' bmse001326 10 8 . 60474.7001953125 . 'relative height' bmse001326 10 9 . 108480.103515625 . 'relative height' bmse001326 10 10 . 149041.75390625 . 'relative height' bmse001326 10 11 . 71851.2509765625 . 'relative height' bmse001326 10 12 . 102810.794921875 . 'relative height' bmse001326 10 13 . 117163.7705078125 . 'relative height' bmse001326 10 14 . 116762.0166015625 . 'relative height' bmse001326 10 15 . 125566.341796875 . 'relative height' bmse001326 10 16 . 114592.43359375 . 'relative height' bmse001326 10 17 . 102203.18359375 . 'relative height' bmse001326 10 18 . 108049.7529296875 . 'relative height' bmse001326 10 19 . 101224.916015625 . 'relative height' bmse001326 10 20 . 95762.8837890625 . 'relative height' bmse001326 10 21 . 300888.5068359375 . 'relative height' bmse001326 10 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 101.0607417447216 . . . . . . . . . . . bmse001326 10 1 . 2 4.298710034653298 . . . . . . . . . . . bmse001326 10 2 . 1 100.34280082969433 . . . . . . . . . . . bmse001326 10 2 . 2 5.008497040375121 . . . . . . . . . . . bmse001326 10 3 . 1 96.54193716190288 . . . . . . . . . . . bmse001326 10 3 . 2 4.308707034733887 . . . . . . . . . . . bmse001326 10 4 . 1 92.02313257908415 . . . . . . . . . . . bmse001326 10 4 . 2 4.893531539448347 . . . . . . . . . . . bmse001326 10 5 . 1 78.03887028812925 . . . . . . . . . . . bmse001326 10 5 . 2 3.3952140342192383 . . . . . . . . . . . bmse001326 10 6 . 1 77.0031852146305 . . . . . . . . . . . bmse001326 10 6 . 2 3.533597165471776 . . . . . . . . . . . bmse001326 10 7 . 1 75.24252058968267 . . . . . . . . . . . bmse001326 10 7 . 2 3.437050794830471 . . . . . . . . . . . bmse001326 10 8 . 1 73.58542447208471 . . . . . . . . . . . bmse001326 10 8 . 2 3.549688227245327 . . . . . . . . . . . bmse001326 10 9 . 1 72.29081813021129 . . . . . . . . . . . bmse001326 10 9 . 2 3.1602845323253956 . . . . . . . . . . . bmse001326 10 10 . 1 71.56583857876218 . . . . . . . . . . . bmse001326 10 10 . 2 3.4434872195398913 . . . . . . . . . . . bmse001326 10 11 . 1 70.94442753466295 . . . . . . . . . . . bmse001326 10 11 . 2 3.5368153778264864 . . . . . . . . . . . bmse001326 10 12 . 1 69.85695820748928 . . . . . . . . . . . bmse001326 10 12 . 2 3.6462345978866324 . . . . . . . . . . . bmse001326 10 13 . 1 69.49446843176473 . . . . . . . . . . . bmse001326 10 13 . 2 3.5368153778264864 . . . . . . . . . . . bmse001326 10 14 . 1 68.71770462664068 . . . . . . . . . . . bmse001326 10 14 . 2 3.5432518025359068 . . . . . . . . . . . bmse001326 10 15 . 1 68.14807783621637 . . . . . . . . . . . bmse001326 10 15 . 2 3.639798173177212 . . . . . . . . . . . bmse001326 10 16 . 1 66.3356289575936 . . . . . . . . . . . bmse001326 10 16 . 2 4.0066743816141726 . . . . . . . . . . . bmse001326 10 17 . 1 60.20782560605949 . . . . . . . . . . . bmse001326 10 17 . 2 3.473600492287538 . . . . . . . . . . . bmse001326 10 18 . 1 59.675884738466685 . . . . . . . . . . . bmse001326 10 18 . 2 3.646631650060267 . . . . . . . . . . . bmse001326 10 19 . 1 59.85319836099762 . . . . . . . . . . . bmse001326 10 19 . 2 3.5352428422440725 . . . . . . . . . . . bmse001326 10 20 . 1 59.62663095443031 . . . . . . . . . . . bmse001326 10 20 . 2 3.563360405382141 . . . . . . . . . . . bmse001326 10 21 . 1 16.49303341559505 . . . . . . . . . . . bmse001326 10 21 . 2 1.0353057617705934 . . . . . . . . . . . bmse001326 10 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001326 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_1 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001326 2 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 3 $software_topspin . . bmse001326 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001326 2 2 . . . bmse001326 2 3 . . . bmse001326 2 4 . . . bmse001326 2 5 . . . bmse001326 2 6 . . . bmse001326 2 7 . . . bmse001326 2 8 . . . bmse001326 2 9 . . . bmse001326 2 10 . . . bmse001326 2 11 . . . bmse001326 2 12 . . . bmse001326 2 13 . . . bmse001326 2 14 . . . bmse001326 2 15 . . . bmse001326 2 16 . . . bmse001326 2 17 . . . bmse001326 2 18 . . . bmse001326 2 19 . . . bmse001326 2 20 . . . bmse001326 2 21 . . . bmse001326 2 22 . . . bmse001326 2 23 . . . bmse001326 2 24 . . . bmse001326 2 25 . . . bmse001326 2 26 . . . bmse001326 2 27 . . . bmse001326 2 28 . . . bmse001326 2 29 . . . bmse001326 2 30 . . . bmse001326 2 31 . . . bmse001326 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 9.024098 . 'relative height' bmse001326 2 2 . 6.323073 . 'relative height' bmse001326 2 3 . 11.1136 . 'relative height' bmse001326 2 4 . 8.755828 . 'relative height' bmse001326 2 5 . 5.711813 . 'relative height' bmse001326 2 6 . 7.251841 . 'relative height' bmse001326 2 7 . 9.174994 . 'relative height' bmse001326 2 8 . 5.493085 . 'relative height' bmse001326 2 9 . 8.011449 . 'relative height' bmse001326 2 10 . 8.799195 . 'relative height' bmse001326 2 11 . 15.0 . 'relative height' bmse001326 2 12 . 8.341885 . 'relative height' bmse001326 2 13 . 8.876329 . 'relative height' bmse001326 2 14 . 13.02221 . 'relative height' bmse001326 2 15 . 14.8034 . 'relative height' bmse001326 2 16 . 5.545872 . 'relative height' bmse001326 2 17 . 5.966923 . 'relative height' bmse001326 2 18 . 5.727442 . 'relative height' bmse001326 2 19 . 6.479233 . 'relative height' bmse001326 2 20 . 8.580408 . 'relative height' bmse001326 2 21 . 6.166653 . 'relative height' bmse001326 2 22 . 8.994882 . 'relative height' bmse001326 2 23 . 14.14178 . 'relative height' bmse001326 2 24 . 6.229613 . 'relative height' bmse001326 2 25 . 8.938083 . 'relative height' bmse001326 2 26 . 6.336327 . 'relative height' bmse001326 2 27 . 8.375065 . 'relative height' bmse001326 2 28 . 6.374289 . 'relative height' bmse001326 2 29 . 4.331111 . 'relative height' bmse001326 2 30 . 10.74264 . 'relative height' bmse001326 2 31 . 7.635466 . 'relative height' bmse001326 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 102.987732 . . . . . . . . . . . bmse001326 2 2 . 1 102.943642 . . . . . . . . . . . bmse001326 2 3 . 1 102.056801 . . . . . . . . . . . bmse001326 2 4 . 1 98.632133 . . . . . . . . . . . bmse001326 2 5 . 1 94.542908 . . . . . . . . . . . bmse001326 2 6 . 1 78.994972 . . . . . . . . . . . bmse001326 2 7 . 1 78.97934 . . . . . . . . . . . bmse001326 2 8 . 1 78.612305 . . . . . . . . . . . bmse001326 2 9 . 1 78.490631 . . . . . . . . . . . bmse001326 2 10 . 1 78.048775 . . . . . . . . . . . bmse001326 2 11 . 1 77.957634 . . . . . . . . . . . bmse001326 2 12 . 1 77.034241 . . . . . . . . . . . bmse001326 2 13 . 1 76.642502 . . . . . . . . . . . bmse001326 2 14 . 1 76.313873 . . . . . . . . . . . bmse001326 2 15 . 1 74.395775 . . . . . . . . . . . bmse001326 2 16 . 1 74.045578 . . . . . . . . . . . bmse001326 2 17 . 1 73.993843 . . . . . . . . . . . bmse001326 2 18 . 1 73.108307 . . . . . . . . . . . bmse001326 2 19 . 1 72.35598 . . . . . . . . . . . bmse001326 2 20 . 1 72.322517 . . . . . . . . . . . bmse001326 2 21 . 1 71.891373 . . . . . . . . . . . bmse001326 2 22 . 1 71.863426 . . . . . . . . . . . bmse001326 2 23 . 1 70.868202 . . . . . . . . . . . bmse001326 2 24 . 1 69.670952 . . . . . . . . . . . bmse001326 2 25 . 1 69.640526 . . . . . . . . . . . bmse001326 2 26 . 1 63.864902 . . . . . . . . . . . bmse001326 2 27 . 1 63.841904 . . . . . . . . . . . bmse001326 2 28 . 1 62.880188 . . . . . . . . . . . bmse001326 2 29 . 1 62.751389 . . . . . . . . . . . bmse001326 2 30 . 1 18.00979 . . . . . . . . . . . bmse001326 2 31 . 1 17.97941 . . . . . . . . . . . bmse001326 2 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 18 102.987732 1 . 1 1 1 BMET001326 C18 . . . bmse001326 2 2 1 . . . . 18 102.943642 1 . 1 1 1 BMET001326 C18 . . . bmse001326 2 3 1 . . . . 17 102.056801 1 . 1 1 1 BMET001326 C17 . . . bmse001326 2 4 1 . . . . 2 98.632133 1 . 1 1 1 BMET001326 C2 . . . bmse001326 2 5 1 . . . . 2 94.542908 1 . 1 1 1 BMET001326 C2 . . . bmse001326 2 30 1 . . . . 1 18.00979 1 . 1 1 1 BMET001326 C1 . . . bmse001326 2 31 1 . . . . 1 17.97941 1 . 1 1 1 BMET001326 C1 . . . bmse001326 2 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001326 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_1 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001326 3 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 3 $software_topspin . . bmse001326 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001326 3 2 . . . bmse001326 3 3 . . . bmse001326 3 4 . . . bmse001326 3 5 . . . bmse001326 3 6 . . . bmse001326 3 7 . . . bmse001326 3 8 . . . bmse001326 3 9 . . . bmse001326 3 10 . . . bmse001326 3 11 . . . bmse001326 3 12 . . . bmse001326 3 13 . . . bmse001326 3 14 . . . bmse001326 3 15 . . . bmse001326 3 16 . . . bmse001326 3 17 . . . bmse001326 3 18 . . . bmse001326 3 19 . . . bmse001326 3 20 . . . bmse001326 3 21 . . . bmse001326 3 22 . . . bmse001326 3 23 . . . bmse001326 3 24 . . . bmse001326 3 25 . . . bmse001326 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 8.781206 . 'relative height' bmse001326 3 2 . 5.725784 . 'relative height' bmse001326 3 3 . 10.1386 . 'relative height' bmse001326 3 4 . 8.431675 . 'relative height' bmse001326 3 5 . 5.037091 . 'relative height' bmse001326 3 6 . 6.81597 . 'relative height' bmse001326 3 7 . 8.522742 . 'relative height' bmse001326 3 8 . 5.196885 . 'relative height' bmse001326 3 9 . 8.120938 . 'relative height' bmse001326 3 10 . 8.931008 . 'relative height' bmse001326 3 11 . 13.36215 . 'relative height' bmse001326 3 12 . 7.993805 . 'relative height' bmse001326 3 13 . 8.93062 . 'relative height' bmse001326 3 14 . 13.26864 . 'relative height' bmse001326 3 15 . 15.0 . 'relative height' bmse001326 3 16 . 5.501234 . 'relative height' bmse001326 3 17 . 5.854813 . 'relative height' bmse001326 3 18 . 5.32609 . 'relative height' bmse001326 3 19 . 6.090813 . 'relative height' bmse001326 3 20 . 8.125536 . 'relative height' bmse001326 3 21 . 6.616838 . 'relative height' bmse001326 3 22 . 9.265048 . 'relative height' bmse001326 3 23 . 13.51484 . 'relative height' bmse001326 3 24 . 5.964162 . 'relative height' bmse001326 3 25 . 7.905458 . 'relative height' bmse001326 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 102.984695 . . . . . . . . . . . bmse001326 3 2 . 1 102.94104 . . . . . . . . . . . bmse001326 3 3 . 1 102.05407 . . . . . . . . . . . bmse001326 3 4 . 1 98.629044 . . . . . . . . . . . bmse001326 3 5 . 1 94.540146 . . . . . . . . . . . bmse001326 3 6 . 1 78.992409 . . . . . . . . . . . bmse001326 3 7 . 1 78.975876 . . . . . . . . . . . bmse001326 3 8 . 1 78.608269 . . . . . . . . . . . bmse001326 3 9 . 1 78.486549 . . . . . . . . . . . bmse001326 3 10 . 1 78.047104 . . . . . . . . . . . bmse001326 3 11 . 1 77.956345 . . . . . . . . . . . bmse001326 3 12 . 1 77.033241 . . . . . . . . . . . bmse001326 3 13 . 1 76.638397 . . . . . . . . . . . bmse001326 3 14 . 1 76.311554 . . . . . . . . . . . bmse001326 3 15 . 1 74.391922 . . . . . . . . . . . bmse001326 3 16 . 1 74.043175 . . . . . . . . . . . bmse001326 3 17 . 1 73.990898 . . . . . . . . . . . bmse001326 3 18 . 1 73.105591 . . . . . . . . . . . bmse001326 3 19 . 1 72.352196 . . . . . . . . . . . bmse001326 3 20 . 1 72.320061 . . . . . . . . . . . bmse001326 3 21 . 1 71.888611 . . . . . . . . . . . bmse001326 3 22 . 1 71.860596 . . . . . . . . . . . bmse001326 3 23 . 1 70.863983 . . . . . . . . . . . bmse001326 3 24 . 1 69.669533 . . . . . . . . . . . bmse001326 3 25 . 1 69.638397 . . . . . . . . . . . bmse001326 3 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001326 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_1 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001326 4 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 3 $software_topspin . . bmse001326 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001326 4 2 . . . bmse001326 4 3 . . . bmse001326 4 4 . . . bmse001326 4 5 . . . bmse001326 4 6 . . . bmse001326 4 7 . . . bmse001326 4 8 . . . bmse001326 4 9 . . . bmse001326 4 10 . . . bmse001326 4 11 . . . bmse001326 4 12 . . . bmse001326 4 13 . . . bmse001326 4 14 . . . bmse001326 4 15 . . . bmse001326 4 16 . . . bmse001326 4 17 . . . bmse001326 4 18 . . . bmse001326 4 19 . . . bmse001326 4 20 . . . bmse001326 4 21 . . . bmse001326 4 22 . . . bmse001326 4 23 . . . bmse001326 4 24 . . . bmse001326 4 25 . . . bmse001326 4 26 . . . bmse001326 4 27 . . . bmse001326 4 28 . . . bmse001326 4 29 . . . bmse001326 4 30 . . . bmse001326 4 31 . . . bmse001326 4 32 . . . bmse001326 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 9.268899 . 'relative height' bmse001326 4 2 . 5.695874 . 'relative height' bmse001326 4 3 . 6.889946 . 'relative height' bmse001326 4 4 . 9.716166 . 'relative height' bmse001326 4 5 . 9.391741 . 'relative height' bmse001326 4 6 . 4.982859 . 'relative height' bmse001326 4 7 . 5.873419 . 'relative height' bmse001326 4 8 . 7.698837 . 'relative height' bmse001326 4 9 . 5.086196 . 'relative height' bmse001326 4 10 . 8.865003 . 'relative height' bmse001326 4 11 . 9.60959 . 'relative height' bmse001326 4 12 . 12.46745 . 'relative height' bmse001326 4 13 . 7.747041 . 'relative height' bmse001326 4 14 . 9.742785 . 'relative height' bmse001326 4 15 . 12.92976 . 'relative height' bmse001326 4 16 . 15.0 . 'relative height' bmse001326 4 17 . 6.154059 . 'relative height' bmse001326 4 18 . 5.878761 . 'relative height' bmse001326 4 19 . 5.299422 . 'relative height' bmse001326 4 20 . 6.303103 . 'relative height' bmse001326 4 21 . 7.038449 . 'relative height' bmse001326 4 22 . 6.52364 . 'relative height' bmse001326 4 23 . 10.06995 . 'relative height' bmse001326 4 24 . 14.18429 . 'relative height' bmse001326 4 25 . 5.570683 . 'relative height' bmse001326 4 26 . 6.907466 . 'relative height' bmse001326 4 27 . -6.248341 . 'relative height' bmse001326 4 28 . -10.42792 . 'relative height' bmse001326 4 29 . -7.416721 . 'relative height' bmse001326 4 30 . -5.485914 . 'relative height' bmse001326 4 31 . 13.49841 . 'relative height' bmse001326 4 32 . 6.692023 . 'relative height' bmse001326 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 102.980667 . . . . . . . . . . . bmse001326 4 2 . 1 102.936897 . . . . . . . . . . . bmse001326 4 3 . 1 102.061584 . . . . . . . . . . . bmse001326 4 4 . 1 102.048981 . . . . . . . . . . . bmse001326 4 5 . 1 98.624031 . . . . . . . . . . . bmse001326 4 6 . 1 94.534912 . . . . . . . . . . . bmse001326 4 7 . 1 78.989502 . . . . . . . . . . . bmse001326 4 8 . 1 78.96962 . . . . . . . . . . . bmse001326 4 9 . 1 78.604675 . . . . . . . . . . . bmse001326 4 10 . 1 78.482742 . . . . . . . . . . . bmse001326 4 11 . 1 78.042549 . . . . . . . . . . . bmse001326 4 12 . 1 77.951401 . . . . . . . . . . . bmse001326 4 13 . 1 77.029526 . . . . . . . . . . . bmse001326 4 14 . 1 76.633659 . . . . . . . . . . . bmse001326 4 15 . 1 76.307549 . . . . . . . . . . . bmse001326 4 16 . 1 74.386917 . . . . . . . . . . . bmse001326 4 17 . 1 74.038872 . . . . . . . . . . . bmse001326 4 18 . 1 73.987213 . . . . . . . . . . . bmse001326 4 19 . 1 73.100708 . . . . . . . . . . . bmse001326 4 20 . 1 72.348122 . . . . . . . . . . . bmse001326 4 21 . 1 72.315689 . . . . . . . . . . . bmse001326 4 22 . 1 71.885002 . . . . . . . . . . . bmse001326 4 23 . 1 71.856407 . . . . . . . . . . . bmse001326 4 24 . 1 70.859543 . . . . . . . . . . . bmse001326 4 25 . 1 69.666122 . . . . . . . . . . . bmse001326 4 26 . 1 69.633537 . . . . . . . . . . . bmse001326 4 27 . 1 63.861214 . . . . . . . . . . . bmse001326 4 28 . 1 63.834934 . . . . . . . . . . . bmse001326 4 29 . 1 62.873383 . . . . . . . . . . . bmse001326 4 30 . 1 62.74408 . . . . . . . . . . . bmse001326 4 31 . 1 18.003897 . . . . . . . . . . . bmse001326 4 32 . 1 17.973001 . . . . . . . . . . . bmse001326 4 stop_ save_ save_spectral_peaks_2D_1H-13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001326 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _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 $chem_shift_1 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 . . C 13 'Full C' . . 165.00 ppm . . . . . . bmse001326 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001326 5 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 3 $software_topspin . . bmse001326 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001326 5 2 . . . bmse001326 5 3 . . . bmse001326 5 4 . . . bmse001326 5 5 . . . bmse001326 5 6 . . . bmse001326 5 7 . . . bmse001326 5 8 . . . bmse001326 5 9 . . . bmse001326 5 10 . . . bmse001326 5 11 . . . bmse001326 5 12 . . . bmse001326 5 13 . . . bmse001326 5 14 . . . bmse001326 5 15 . . . bmse001326 5 16 . . . bmse001326 5 17 . . . bmse001326 5 18 . . . bmse001326 5 19 . . . bmse001326 5 20 . . . bmse001326 5 21 . . . bmse001326 5 22 . . . bmse001326 5 23 . . . bmse001326 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 162832.7783203125 . 'relative height' bmse001326 5 2 . 176689.8583984375 . 'relative height' bmse001326 5 3 . 86221.90234375 . 'relative height' bmse001326 5 4 . 80558.2890625 . 'relative height' bmse001326 5 5 . 138006.728515625 . 'relative height' bmse001326 5 6 . 114980.0068359375 . 'relative height' bmse001326 5 7 . 82007.40625 . 'relative height' bmse001326 5 8 . 130222.73828125 . 'relative height' bmse001326 5 9 . 74256.0 . 'relative height' bmse001326 5 10 . 74977.35546875 . 'relative height' bmse001326 5 11 . 149556.408203125 . 'relative height' bmse001326 5 12 . 220984.4091796875 . 'relative height' bmse001326 5 13 . 64267.4130859375 . 'relative height' bmse001326 5 14 . 45329.71484375 . 'relative height' bmse001326 5 15 . 157128.7333984375 . 'relative height' bmse001326 5 16 . 218580.0283203125 . 'relative height' bmse001326 5 17 . 123913.794921875 . 'relative height' bmse001326 5 18 . 110289.3330078125 . 'relative height' bmse001326 5 19 . 136030.67578125 . 'relative height' bmse001326 5 20 . 63771.6708984375 . 'relative height' bmse001326 5 21 . 70797.2265625 . 'relative height' bmse001326 5 22 . 87942.62890625 . 'relative height' bmse001326 5 23 . 328358.8662109375 . 'relative height' bmse001326 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 102.96471686196293 . . . . . . . . . . . bmse001326 5 1 . 2 4.519768362390353 . . . . . . . . . . . bmse001326 5 2 . 1 102.05352467734379 . . . . . . . . . . . bmse001326 5 2 . 2 5.300550518295199 . . . . . . . . . . . bmse001326 5 3 . 1 98.6449909496944 . . . . . . . . . . . bmse001326 5 3 . 2 4.630413962023927 . . . . . . . . . . . bmse001326 5 4 . 1 94.59524790694266 . . . . . . . . . . . bmse001326 5 4 . 2 5.2191320581874745 . . . . . . . . . . . bmse001326 5 5 . 1 78.91737706456188 . . . . . . . . . . . bmse001326 5 5 . 2 3.6555435229567776 . . . . . . . . . . . bmse001326 5 6 . 1 78.41149644235315 . . . . . . . . . . . bmse001326 5 6 . 2 3.719498704297642 . . . . . . . . . . . bmse001326 5 7 . 1 77.96513118746309 . . . . . . . . . . . bmse001326 5 7 . 2 3.477142227637524 . . . . . . . . . . . bmse001326 5 8 . 1 77.87585813648508 . . . . . . . . . . . bmse001326 5 8 . 2 3.6908871758030446 . . . . . . . . . . . bmse001326 5 9 . 1 76.98312762670497 . . . . . . . . . . . bmse001326 5 9 . 2 3.574758030736738 . . . . . . . . . . . bmse001326 5 10 . 1 76.59627773913358 . . . . . . . . . . . bmse001326 5 10 . 2 3.2987409323182706 . . . . . . . . . . . bmse001326 5 11 . 1 76.26894321888088 . . . . . . . . . . . bmse001326 5 11 . 2 3.8642393778585458 . . . . . . . . . . . bmse001326 5 12 . 1 74.36445146468331 . . . . . . . . . . . bmse001326 5 12 . 2 3.8019672276055987 . . . . . . . . . . . bmse001326 5 13 . 1 73.94784389345259 . . . . . . . . . . . bmse001326 5 13 . 2 3.583173186176326 . . . . . . . . . . . bmse001326 5 14 . 1 73.11462875099116 . . . . . . . . . . . bmse001326 5 14 . 2 3.8978999996168953 . . . . . . . . . . . bmse001326 5 15 . 1 72.31117129218906 . . . . . . . . . . . bmse001326 5 15 . 2 3.781770854550589 . . . . . . . . . . . bmse001326 5 16 . 1 71.83504835363966 . . . . . . . . . . . bmse001326 5 16 . 2 3.886118782001473 . . . . . . . . . . . bmse001326 5 17 . 1 70.91256016020021 . . . . . . . . . . . bmse001326 5 17 . 2 3.788502978902259 . . . . . . . . . . . bmse001326 5 18 . 1 69.66273744650806 . . . . . . . . . . . bmse001326 5 18 . 2 4.227774092848723 . . . . . . . . . . . bmse001326 5 19 . 1 63.93415565171537 . . . . . . . . . . . bmse001326 5 19 . 2 3.7324915272147594 . . . . . . . . . . . bmse001326 5 20 . 1 63.93415565171537 . . . . . . . . . . . bmse001326 5 20 . 2 3.801682925247577 . . . . . . . . . . . bmse001326 5 21 . 1 62.923605246261495 . . . . . . . . . . . bmse001326 5 21 . 2 3.778619125903304 . . . . . . . . . . . bmse001326 5 22 . 1 62.78886519220098 . . . . . . . . . . . bmse001326 5 22 . 2 3.9362217547558327 . . . . . . . . . . . bmse001326 5 23 . 1 18.006902150117465 . . . . . . . . . . . bmse001326 5 23 . 2 1.2154622254431584 . . . . . . . . . . . bmse001326 5 stop_ save_ save_spectral_peaks_1D_1H_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set02 _Spectral_peak_list.Entry_ID bmse001326 _Spectral_peak_list.ID 6 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 11 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 'Full H' . . 16.03 ppm . . . . . . bmse001326 6 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 3 $software_topspin . . bmse001326 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001326 6 2 . . . bmse001326 6 3 . . . bmse001326 6 4 . . . bmse001326 6 5 . . . bmse001326 6 6 . . . bmse001326 6 7 . . . bmse001326 6 8 . . . bmse001326 6 9 . . . bmse001326 6 10 . . . bmse001326 6 11 . . . bmse001326 6 12 . . . bmse001326 6 13 . . . bmse001326 6 14 . . . bmse001326 6 15 . . . bmse001326 6 16 . . . bmse001326 6 17 . . . bmse001326 6 18 . . . bmse001326 6 19 . . . bmse001326 6 20 . . . bmse001326 6 21 . . . bmse001326 6 22 . . . bmse001326 6 23 . . . bmse001326 6 24 . . . bmse001326 6 25 . . . bmse001326 6 26 . . . bmse001326 6 27 . . . bmse001326 6 28 . . . bmse001326 6 29 . . . bmse001326 6 30 . . . bmse001326 6 31 . . . bmse001326 6 32 . . . bmse001326 6 33 . . . bmse001326 6 34 . . . bmse001326 6 35 . . . bmse001326 6 36 . . . bmse001326 6 37 . . . bmse001326 6 38 . . . bmse001326 6 39 . . . bmse001326 6 40 . . . bmse001326 6 41 . . . bmse001326 6 42 . . . bmse001326 6 43 . . . bmse001326 6 44 . . . bmse001326 6 45 . . . bmse001326 6 46 . . . bmse001326 6 47 . . . bmse001326 6 48 . . . bmse001326 6 49 . . . bmse001326 6 50 . . . bmse001326 6 51 . . . bmse001326 6 52 . . . bmse001326 6 53 . . . bmse001326 6 54 . . . bmse001326 6 55 . . . bmse001326 6 56 . . . bmse001326 6 57 . . . bmse001326 6 58 . . . bmse001326 6 59 . . . bmse001326 6 60 . . . bmse001326 6 61 . . . bmse001326 6 62 . . . bmse001326 6 63 . . . bmse001326 6 64 . . . bmse001326 6 65 . . . bmse001326 6 66 . . . bmse001326 6 67 . . . bmse001326 6 68 . . . bmse001326 6 69 . . . bmse001326 6 70 . . . bmse001326 6 71 . . . bmse001326 6 72 . . . bmse001326 6 73 . . . bmse001326 6 74 . . . bmse001326 6 75 . . . bmse001326 6 76 . . . bmse001326 6 77 . . . bmse001326 6 78 . . . bmse001326 6 79 . . . bmse001326 6 80 . . . bmse001326 6 81 . . . bmse001326 6 82 . . . bmse001326 6 83 . . . bmse001326 6 84 . . . bmse001326 6 85 . . . bmse001326 6 86 . . . bmse001326 6 87 . . . bmse001326 6 88 . . . bmse001326 6 89 . . . bmse001326 6 90 . . . bmse001326 6 91 . . . bmse001326 6 92 . . . bmse001326 6 93 . . . bmse001326 6 94 . . . bmse001326 6 95 . . . bmse001326 6 96 . . . bmse001326 6 97 . . . bmse001326 6 98 . . . bmse001326 6 99 . . . bmse001326 6 100 . . . bmse001326 6 101 . . . bmse001326 6 102 . . . bmse001326 6 103 . . . bmse001326 6 104 . . . bmse001326 6 105 . . . bmse001326 6 106 . . . bmse001326 6 107 . . . bmse001326 6 108 . . . bmse001326 6 109 . . . bmse001326 6 110 . . . bmse001326 6 111 . . . bmse001326 6 112 . . . bmse001326 6 113 . . . bmse001326 6 114 . . . bmse001326 6 115 . . . bmse001326 6 116 . . . bmse001326 6 117 . . . bmse001326 6 118 . . . bmse001326 6 119 . . . bmse001326 6 120 . . . bmse001326 6 121 . . . bmse001326 6 122 . . . bmse001326 6 123 . . . bmse001326 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.05116146 . 'relative height' bmse001326 6 2 . 0.05336185 . 'relative height' bmse001326 6 3 . 0.237698 . 'relative height' bmse001326 6 4 . 0.2489962 . 'relative height' bmse001326 6 5 . 0.207982 . 'relative height' bmse001326 6 6 . 0.165357 . 'relative height' bmse001326 6 7 . 0.2347529 . 'relative height' bmse001326 6 8 . 0.04956192 . 'relative height' bmse001326 6 9 . 0.04574957 . 'relative height' bmse001326 6 10 . 0.2381499 . 'relative height' bmse001326 6 11 . 0.2502514 . 'relative height' bmse001326 6 12 . 0.1039096 . 'relative height' bmse001326 6 13 . 0.07230795 . 'relative height' bmse001326 6 14 . 0.09196199 . 'relative height' bmse001326 6 15 . 0.1422234 . 'relative height' bmse001326 6 16 . 0.1151997 . 'relative height' bmse001326 6 17 . 0.1271293 . 'relative height' bmse001326 6 18 . 0.1427327 . 'relative height' bmse001326 6 19 . 0.02859478 . 'relative height' bmse001326 6 20 . 0.02983829 . 'relative height' bmse001326 6 21 . 0.05198188 . 'relative height' bmse001326 6 22 . 0.04465697 . 'relative height' bmse001326 6 23 . 0.1405619 . 'relative height' bmse001326 6 24 . 0.1586116 . 'relative height' bmse001326 6 25 . 0.04486753 . 'relative height' bmse001326 6 26 . 0.03994654 . 'relative height' bmse001326 6 27 . 0.2386311 . 'relative height' bmse001326 6 28 . 0.2565957 . 'relative height' bmse001326 6 29 . 0.07194336 . 'relative height' bmse001326 6 30 . 0.05866994 . 'relative height' bmse001326 6 31 . 0.02609914 . 'relative height' bmse001326 6 32 . 0.053744 . 'relative height' bmse001326 6 33 . 0.1576949 . 'relative height' bmse001326 6 34 . 0.1747677 . 'relative height' bmse001326 6 35 . 0.05748303 . 'relative height' bmse001326 6 36 . 0.06087747 . 'relative height' bmse001326 6 37 . 0.3141715 . 'relative height' bmse001326 6 38 . 0.3463019 . 'relative height' bmse001326 6 39 . 0.0490738 . 'relative height' bmse001326 6 40 . 0.1452288 . 'relative height' bmse001326 6 41 . 0.1586055 . 'relative height' bmse001326 6 42 . 0.07591906 . 'relative height' bmse001326 6 43 . 0.03398012 . 'relative height' bmse001326 6 44 . 0.06478315 . 'relative height' bmse001326 6 45 . 0.2561443 . 'relative height' bmse001326 6 46 . 0.2741995 . 'relative height' bmse001326 6 47 . 0.4404172 . 'relative height' bmse001326 6 48 . 0.04417658 . 'relative height' bmse001326 6 49 . 0.03490064 . 'relative height' bmse001326 6 50 . 0.09983658 . 'relative height' bmse001326 6 51 . 0.1329081 . 'relative height' bmse001326 6 52 . 0.2925882 . 'relative height' bmse001326 6 53 . 0.9444579 . 'relative height' bmse001326 6 54 . 0.6742608 . 'relative height' bmse001326 6 55 . 0.3542502 . 'relative height' bmse001326 6 56 . 0.3560419 . 'relative height' bmse001326 6 57 . 0.144827 . 'relative height' bmse001326 6 58 . 0.1937914 . 'relative height' bmse001326 6 59 . 0.2037413 . 'relative height' bmse001326 6 60 . 0.1680071 . 'relative height' bmse001326 6 61 . 0.3685424 . 'relative height' bmse001326 6 62 . 0.3836289 . 'relative height' bmse001326 6 63 . 0.1642693 . 'relative height' bmse001326 6 64 . 0.1861299 . 'relative height' bmse001326 6 65 . 0.0934483 . 'relative height' bmse001326 6 66 . 0.09387472 . 'relative height' bmse001326 6 67 . 0.2146599 . 'relative height' bmse001326 6 68 . 0.1131202 . 'relative height' bmse001326 6 69 . 0.1093899 . 'relative height' bmse001326 6 70 . 0.08910598 . 'relative height' bmse001326 6 71 . 0.08790021 . 'relative height' bmse001326 6 72 . 0.09259092 . 'relative height' bmse001326 6 73 . 0.09543952 . 'relative height' bmse001326 6 74 . 0.09644939 . 'relative height' bmse001326 6 75 . 0.09405626 . 'relative height' bmse001326 6 76 . 0.1415714 . 'relative height' bmse001326 6 77 . 0.1057597 . 'relative height' bmse001326 6 78 . 0.1099627 . 'relative height' bmse001326 6 79 . 0.1251505 . 'relative height' bmse001326 6 80 . 0.1140444 . 'relative height' bmse001326 6 81 . 0.1035501 . 'relative height' bmse001326 6 82 . 0.101537 . 'relative height' bmse001326 6 83 . 0.0951916 . 'relative height' bmse001326 6 84 . 0.09403064 . 'relative height' bmse001326 6 85 . 0.09221116 . 'relative height' bmse001326 6 86 . 0.091293 . 'relative height' bmse001326 6 87 . 0.0902282 . 'relative height' bmse001326 6 88 . 0.08607398 . 'relative height' bmse001326 6 89 . 0.08516346 . 'relative height' bmse001326 6 90 . 0.08121919 . 'relative height' bmse001326 6 91 . 0.08030396 . 'relative height' bmse001326 6 92 . 0.07742771 . 'relative height' bmse001326 6 93 . 0.07664146 . 'relative height' bmse001326 6 94 . 0.07663583 . 'relative height' bmse001326 6 95 . 0.07679503 . 'relative height' bmse001326 6 96 . 0.08475143 . 'relative height' bmse001326 6 97 . 0.0844345 . 'relative height' bmse001326 6 98 . 0.07274568 . 'relative height' bmse001326 6 99 . 0.06954242 . 'relative height' bmse001326 6 100 . 0.06928314 . 'relative height' bmse001326 6 101 . 0.0691505 . 'relative height' bmse001326 6 102 . 0.08478747 . 'relative height' bmse001326 6 103 . 0.08434473 . 'relative height' bmse001326 6 104 . 0.06442776 . 'relative height' bmse001326 6 105 . 0.06298947 . 'relative height' bmse001326 6 106 . 0.0931325 . 'relative height' bmse001326 6 107 . 0.09401175 . 'relative height' bmse001326 6 108 . 0.1034889 . 'relative height' bmse001326 6 109 . 0.1205253 . 'relative height' bmse001326 6 110 . 0.1486068 . 'relative height' bmse001326 6 111 . 0.1209724 . 'relative height' bmse001326 6 112 . 0.1130532 . 'relative height' bmse001326 6 113 . 0.1047805 . 'relative height' bmse001326 6 114 . 0.102722 . 'relative height' bmse001326 6 115 . 0.09407833 . 'relative height' bmse001326 6 116 . 0.2206211 . 'relative height' bmse001326 6 117 . 0.3193974 . 'relative height' bmse001326 6 118 . 0.2474841 . 'relative height' bmse001326 6 119 . 0.1381206 . 'relative height' bmse001326 6 120 . 0.1180668 . 'relative height' bmse001326 6 121 . 0.1215416 . 'relative height' bmse001326 6 122 . 0.8773714 . 'relative height' bmse001326 6 123 . 0.8390557 . 'relative height' bmse001326 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 6.696296 . . . . . . . . . . . bmse001326 6 2 . 1 6.683282 . . . . . . . . . . . bmse001326 6 3 . 1 6.345895 . . . . . . . . . . . bmse001326 6 4 . 1 6.337796 . . . . . . . . . . . bmse001326 6 5 . 1 5.258657 . . . . . . . . . . . bmse001326 6 6 . 1 5.254723 . . . . . . . . . . . bmse001326 6 7 . 1 5.25014 . . . . . . . . . . . bmse001326 6 8 . 1 5.230765 . . . . . . . . . . . bmse001326 6 9 . 1 5.222036 . . . . . . . . . . . bmse001326 6 10 . 1 5.011144 . . . . . . . . . . . bmse001326 6 11 . 1 5.005178 . . . . . . . . . . . bmse001326 6 12 . 1 4.999286 . . . . . . . . . . . bmse001326 6 13 . 1 4.989049 . . . . . . . . . . . bmse001326 6 14 . 1 4.902972 . . . . . . . . . . . bmse001326 6 15 . 1 4.894738 . . . . . . . . . . . bmse001326 6 16 . 1 4.886804 . . . . . . . . . . . bmse001326 6 17 . 1 4.849501 . . . . . . . . . . . bmse001326 6 18 . 1 4.837288 . . . . . . . . . . . bmse001326 6 19 . 1 4.649498 . . . . . . . . . . . bmse001326 6 20 . 1 4.610587 . . . . . . . . . . . bmse001326 6 21 . 1 4.600696 . . . . . . . . . . . bmse001326 6 22 . 1 4.587752 . . . . . . . . . . . bmse001326 6 23 . 1 4.535852 . . . . . . . . . . . bmse001326 6 24 . 1 4.524716 . . . . . . . . . . . bmse001326 6 25 . 1 4.512099 . . . . . . . . . . . bmse001326 6 26 . 1 4.500882 . . . . . . . . . . . bmse001326 6 27 . 1 4.40507 . . . . . . . . . . . bmse001326 6 28 . 1 4.395803 . . . . . . . . . . . bmse001326 6 29 . 1 4.387574 . . . . . . . . . . . bmse001326 6 30 . 1 4.37822 . . . . . . . . . . . bmse001326 6 31 . 1 4.331036 . . . . . . . . . . . bmse001326 6 32 . 1 4.315782 . . . . . . . . . . . bmse001326 6 33 . 1 4.302812 . . . . . . . . . . . bmse001326 6 34 . 1 4.287831 . . . . . . . . . . . bmse001326 6 35 . 1 4.252688 . . . . . . . . . . . bmse001326 6 36 . 1 4.248385 . . . . . . . . . . . bmse001326 6 37 . 1 4.065943 . . . . . . . . . . . bmse001326 6 38 . 1 4.062133 . . . . . . . . . . . bmse001326 6 39 . 1 4.027458 . . . . . . . . . . . bmse001326 6 40 . 1 4.014404 . . . . . . . . . . . bmse001326 6 41 . 1 4.001287 . . . . . . . . . . . bmse001326 6 42 . 1 3.990125 . . . . . . . . . . . bmse001326 6 43 . 1 3.675466 . . . . . . . . . . . bmse001326 6 44 . 1 3.667911 . . . . . . . . . . . bmse001326 6 45 . 1 3.655108 . . . . . . . . . . . bmse001326 6 46 . 1 3.64343 . . . . . . . . . . . bmse001326 6 47 . 1 3.636677 . . . . . . . . . . . bmse001326 6 48 . 1 3.598472 . . . . . . . . . . . bmse001326 6 49 . 1 3.587526 . . . . . . . . . . . bmse001326 6 50 . 1 3.576745 . . . . . . . . . . . bmse001326 6 51 . 1 3.570477 . . . . . . . . . . . bmse001326 6 52 . 1 3.557033 . . . . . . . . . . . bmse001326 6 53 . 1 3.538778 . . . . . . . . . . . bmse001326 6 54 . 1 3.529627 . . . . . . . . . . . bmse001326 6 55 . 1 3.520378 . . . . . . . . . . . bmse001326 6 56 . 1 3.517074 . . . . . . . . . . . bmse001326 6 57 . 1 3.491759 . . . . . . . . . . . bmse001326 6 58 . 1 3.478861 . . . . . . . . . . . bmse001326 6 59 . 1 3.468578 . . . . . . . . . . . bmse001326 6 60 . 1 3.457963 . . . . . . . . . . . bmse001326 6 61 . 1 3.444349 . . . . . . . . . . . bmse001326 6 62 . 1 3.432552 . . . . . . . . . . . bmse001326 6 63 . 1 3.420339 . . . . . . . . . . . bmse001326 6 64 . 1 3.409832 . . . . . . . . . . . bmse001326 6 65 . 1 3.402818 . . . . . . . . . . . bmse001326 6 66 . 1 3.401563 . . . . . . . . . . . bmse001326 6 67 . 1 3.391732 . . . . . . . . . . . bmse001326 6 68 . 1 3.38623 . . . . . . . . . . . bmse001326 6 69 . 1 3.385251 . . . . . . . . . . . bmse001326 6 70 . 1 3.382334 . . . . . . . . . . . bmse001326 6 71 . 1 3.38108 . . . . . . . . . . . bmse001326 6 72 . 1 3.380074 . . . . . . . . . . . bmse001326 6 73 . 1 3.379157 . . . . . . . . . . . bmse001326 6 74 . 1 3.378301 . . . . . . . . . . . bmse001326 6 75 . 1 3.377224 . . . . . . . . . . . bmse001326 6 76 . 1 3.373393 . . . . . . . . . . . bmse001326 6 77 . 1 3.370451 . . . . . . . . . . . bmse001326 6 78 . 1 3.369318 . . . . . . . . . . . bmse001326 6 79 . 1 3.368247 . . . . . . . . . . . bmse001326 6 80 . 1 3.294217 . . . . . . . . . . . bmse001326 6 81 . 1 3.287376 . . . . . . . . . . . bmse001326 6 82 . 1 3.285401 . . . . . . . . . . . bmse001326 6 83 . 1 3.280537 . . . . . . . . . . . bmse001326 6 84 . 1 3.279547 . . . . . . . . . . . bmse001326 6 85 . 1 3.277579 . . . . . . . . . . . bmse001326 6 86 . 1 3.276616 . . . . . . . . . . . bmse001326 6 87 . 1 3.275616 . . . . . . . . . . . bmse001326 6 88 . 1 3.271702 . . . . . . . . . . . bmse001326 6 89 . 1 3.270689 . . . . . . . . . . . bmse001326 6 90 . 1 3.265848 . . . . . . . . . . . bmse001326 6 91 . 1 3.264861 . . . . . . . . . . . bmse001326 6 92 . 1 3.261934 . . . . . . . . . . . bmse001326 6 93 . 1 3.260873 . . . . . . . . . . . bmse001326 6 94 . 1 3.259802 . . . . . . . . . . . bmse001326 6 95 . 1 3.258848 . . . . . . . . . . . bmse001326 6 96 . 1 3.255158 . . . . . . . . . . . bmse001326 6 97 . 1 3.251141 . . . . . . . . . . . bmse001326 6 98 . 1 3.247225 . . . . . . . . . . . bmse001326 6 99 . 1 3.244244 . . . . . . . . . . . bmse001326 6 100 . 1 3.243234 . . . . . . . . . . . bmse001326 6 101 . 1 3.242267 . . . . . . . . . . . bmse001326 6 102 . 1 3.237587 . . . . . . . . . . . bmse001326 6 103 . 1 3.233322 . . . . . . . . . . . bmse001326 6 104 . 1 3.219931 . . . . . . . . . . . bmse001326 6 105 . 1 3.215625 . . . . . . . . . . . bmse001326 6 106 . 1 3.177071 . . . . . . . . . . . bmse001326 6 107 . 1 3.175818 . . . . . . . . . . . bmse001326 6 108 . 1 3.17086 . . . . . . . . . . . bmse001326 6 109 . 1 3.160726 . . . . . . . . . . . bmse001326 6 110 . 1 3.156468 . . . . . . . . . . . bmse001326 6 111 . 1 3.151264 . . . . . . . . . . . bmse001326 6 112 . 1 3.1442 . . . . . . . . . . . bmse001326 6 113 . 1 3.137128 . . . . . . . . . . . bmse001326 6 114 . 1 3.13576 . . . . . . . . . . . bmse001326 6 115 . 1 2.51036 . . . . . . . . . . . bmse001326 6 116 . 1 2.506818 . . . . . . . . . . . bmse001326 6 117 . 1 2.503161 . . . . . . . . . . . bmse001326 6 118 . 1 2.499578 . . . . . . . . . . . bmse001326 6 119 . 1 2.496007 . . . . . . . . . . . bmse001326 6 120 . 1 1.232657 . . . . . . . . . . . bmse001326 6 121 . 1 1.048316 . . . . . . . . . . . bmse001326 6 122 . 1 1.035909 . . . . . . . . . . . bmse001326 6 123 . 1 1.022952 . . . . . . . . . . . bmse001326 6 stop_ save_ save_spectral_peaks_1D_13C_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set02 _Spectral_peak_list.Entry_ID bmse001326 _Spectral_peak_list.ID 7 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 13 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001326 7 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 3 $software_topspin . . bmse001326 7 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001326 7 2 . . . bmse001326 7 3 . . . bmse001326 7 4 . . . bmse001326 7 5 . . . bmse001326 7 6 . . . bmse001326 7 7 . . . bmse001326 7 8 . . . bmse001326 7 9 . . . bmse001326 7 10 . . . bmse001326 7 11 . . . bmse001326 7 12 . . . bmse001326 7 13 . . . bmse001326 7 14 . . . bmse001326 7 15 . . . bmse001326 7 16 . . . bmse001326 7 17 . . . bmse001326 7 18 . . . bmse001326 7 19 . . . bmse001326 7 20 . . . bmse001326 7 21 . . . bmse001326 7 22 . . . bmse001326 7 23 . . . bmse001326 7 24 . . . bmse001326 7 25 . . . bmse001326 7 26 . . . bmse001326 7 27 . . . bmse001326 7 28 . . . bmse001326 7 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.1587747 . 'relative height' bmse001326 7 2 . 0.02606623 . 'relative height' bmse001326 7 3 . 0.1967974 . 'relative height' bmse001326 7 4 . 0.03421793 . 'relative height' bmse001326 7 5 . 0.02512693 . 'relative height' bmse001326 7 6 . 0.1485536 . 'relative height' bmse001326 7 7 . 0.1597766 . 'relative height' bmse001326 7 8 . 0.02502297 . 'relative height' bmse001326 7 9 . 0.1650374 . 'relative height' bmse001326 7 10 . 0.02709805 . 'relative height' bmse001326 7 11 . 0.1791184 . 'relative height' bmse001326 7 12 . 0.02703337 . 'relative height' bmse001326 7 13 . 0.02767371 . 'relative height' bmse001326 7 14 . 0.0289311 . 'relative height' bmse001326 7 15 . 0.1740997 . 'relative height' bmse001326 7 16 . 0.1736669 . 'relative height' bmse001326 7 17 . 0.2083893 . 'relative height' bmse001326 7 18 . 0.04008772 . 'relative height' bmse001326 7 19 . 0.1744558 . 'relative height' bmse001326 7 20 . 0.1673226 . 'relative height' bmse001326 7 21 . 0.2030339 . 'relative height' bmse001326 7 22 . 0.1888403 . 'relative height' bmse001326 7 23 . 0.1624108 . 'relative height' bmse001326 7 24 . 0.1845383 . 'relative height' bmse001326 7 25 . 0.2229978 . 'relative height' bmse001326 7 26 . 0.01940554 . 'relative height' bmse001326 7 27 . 0.1160091 . 'relative height' bmse001326 7 28 . 0.3253574 . 'relative height' bmse001326 7 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 101.059059 . . . . . . . . . . . bmse001326 7 2 . 1 100.917274 . . . . . . . . . . . bmse001326 7 3 . 1 100.445 . . . . . . . . . . . bmse001326 7 4 . 1 100.342415 . . . . . . . . . . . bmse001326 7 5 . 1 96.632843 . . . . . . . . . . . bmse001326 7 6 . 1 92.081757 . . . . . . . . . . . bmse001326 7 7 . 1 78.197601 . . . . . . . . . . . bmse001326 7 8 . 1 77.824181 . . . . . . . . . . . bmse001326 7 9 . 1 77.168579 . . . . . . . . . . . bmse001326 7 10 . 1 77.009232 . . . . . . . . . . . bmse001326 7 11 . 1 75.315964 . . . . . . . . . . . bmse001326 7 12 . 1 75.070488 . . . . . . . . . . . bmse001326 7 13 . 1 74.736252 . . . . . . . . . . . bmse001326 7 14 . 1 74.688759 . . . . . . . . . . . bmse001326 7 15 . 1 73.74649 . . . . . . . . . . . bmse001326 7 16 . 1 72.379082 . . . . . . . . . . . bmse001326 7 17 . 1 71.676895 . . . . . . . . . . . bmse001326 7 18 . 1 71.607124 . . . . . . . . . . . bmse001326 7 19 . 1 70.947578 . . . . . . . . . . . bmse001326 7 20 . 1 69.9366 . . . . . . . . . . . bmse001326 7 21 . 1 69.665558 . . . . . . . . . . . bmse001326 7 22 . 1 68.773132 . . . . . . . . . . . bmse001326 7 23 . 1 68.167694 . . . . . . . . . . . bmse001326 7 24 . 1 66.415161 . . . . . . . . . . . bmse001326 7 25 . 1 60.181202 . . . . . . . . . . . bmse001326 7 26 . 1 59.805828 . . . . . . . . . . . bmse001326 7 27 . 1 59.660297 . . . . . . . . . . . bmse001326 7 28 . 1 16.474852 . . . . . . . . . . . bmse001326 7 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 18 101.059059 1 . 1 1 1 BMET001326 C18 . . . bmse001326 7 3 1 . . . . 17 100.445 1 . 1 1 1 BMET001326 C17 . . . bmse001326 7 6 1 . . . . 2 92.081757 1 . 1 1 1 BMET001326 C2 . . . bmse001326 7 24 1 . . . . 5 66.415161 1 . 1 1 1 BMET001326 C5 . . . bmse001326 7 28 1 . . . . 1 16.474852 1 . 1 1 1 BMET001326 C1 . . . bmse001326 7 stop_ save_ save_spectral_peaks_1D_DEPT90_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set02 _Spectral_peak_list.Entry_ID bmse001326 _Spectral_peak_list.ID 8 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 14 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001326 8 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 3 $software_topspin . . bmse001326 8 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001326 8 2 . . . bmse001326 8 3 . . . bmse001326 8 4 . . . bmse001326 8 5 . . . bmse001326 8 6 . . . bmse001326 8 7 . . . bmse001326 8 8 . . . bmse001326 8 9 . . . bmse001326 8 10 . . . bmse001326 8 11 . . . bmse001326 8 12 . . . bmse001326 8 13 . . . bmse001326 8 14 . . . bmse001326 8 15 . . . bmse001326 8 16 . . . bmse001326 8 17 . . . bmse001326 8 18 . . . bmse001326 8 19 . . . bmse001326 8 20 . . . bmse001326 8 21 . . . bmse001326 8 22 . . . bmse001326 8 23 . . . bmse001326 8 24 . . . bmse001326 8 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 12.77126 . 'relative height' bmse001326 8 2 . 1.930287 . 'relative height' bmse001326 8 3 . 13.86652 . 'relative height' bmse001326 8 4 . 2.290902 . 'relative height' bmse001326 8 5 . 1.961057 . 'relative height' bmse001326 8 6 . 12.05584 . 'relative height' bmse001326 8 7 . 11.88256 . 'relative height' bmse001326 8 8 . 1.758613 . 'relative height' bmse001326 8 9 . 12.23344 . 'relative height' bmse001326 8 10 . 1.893173 . 'relative height' bmse001326 8 11 . 13.37895 . 'relative height' bmse001326 8 12 . 1.897075 . 'relative height' bmse001326 8 13 . 1.923787 . 'relative height' bmse001326 8 14 . 2.171803 . 'relative height' bmse001326 8 15 . 12.25897 . 'relative height' bmse001326 8 16 . 13.55437 . 'relative height' bmse001326 8 17 . 15.0 . 'relative height' bmse001326 8 18 . 2.88274 . 'relative height' bmse001326 8 19 . 12.74266 . 'relative height' bmse001326 8 20 . 12.97861 . 'relative height' bmse001326 8 21 . 14.05497 . 'relative height' bmse001326 8 22 . 13.82737 . 'relative height' bmse001326 8 23 . 13.33933 . 'relative height' bmse001326 8 24 . 13.42952 . 'relative height' bmse001326 8 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 100.797478 . . . . . . . . . . . bmse001326 8 2 . 1 100.655205 . . . . . . . . . . . bmse001326 8 3 . 1 100.183418 . . . . . . . . . . . bmse001326 8 4 . 1 100.081093 . . . . . . . . . . . bmse001326 8 5 . 1 96.372398 . . . . . . . . . . . bmse001326 8 6 . 1 91.820854 . . . . . . . . . . . bmse001326 8 7 . 1 77.934586 . . . . . . . . . . . bmse001326 8 8 . 1 77.562859 . . . . . . . . . . . bmse001326 8 9 . 1 76.90625 . . . . . . . . . . . bmse001326 8 10 . 1 76.746506 . . . . . . . . . . . bmse001326 8 11 . 1 75.053009 . . . . . . . . . . . bmse001326 8 12 . 1 74.807854 . . . . . . . . . . . bmse001326 8 13 . 1 74.473686 . . . . . . . . . . . bmse001326 8 14 . 1 74.426888 . . . . . . . . . . . bmse001326 8 15 . 1 73.483673 . . . . . . . . . . . bmse001326 8 16 . 1 72.115944 . . . . . . . . . . . bmse001326 8 17 . 1 71.415016 . . . . . . . . . . . bmse001326 8 18 . 1 71.344009 . . . . . . . . . . . bmse001326 8 19 . 1 70.68531 . . . . . . . . . . . bmse001326 8 20 . 1 69.673531 . . . . . . . . . . . bmse001326 8 21 . 1 69.403954 . . . . . . . . . . . bmse001326 8 22 . 1 68.509995 . . . . . . . . . . . bmse001326 8 23 . 1 67.904343 . . . . . . . . . . . bmse001326 8 24 . 1 66.152451 . . . . . . . . . . . bmse001326 8 stop_ save_ save_spectral_peaks_1D_DEPT135_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set02 _Spectral_peak_list.Entry_ID bmse001326 _Spectral_peak_list.ID 9 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 15 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001326 9 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 3 $software_topspin . . bmse001326 9 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001326 9 2 . . . bmse001326 9 3 . . . bmse001326 9 4 . . . bmse001326 9 5 . . . bmse001326 9 6 . . . bmse001326 9 7 . . . bmse001326 9 8 . . . bmse001326 9 9 . . . bmse001326 9 10 . . . bmse001326 9 11 . . . bmse001326 9 12 . . . bmse001326 9 13 . . . bmse001326 9 14 . . . bmse001326 9 15 . . . bmse001326 9 16 . . . bmse001326 9 17 . . . bmse001326 9 18 . . . bmse001326 9 19 . . . bmse001326 9 20 . . . bmse001326 9 21 . . . bmse001326 9 22 . . . bmse001326 9 23 . . . bmse001326 9 24 . . . bmse001326 9 25 . . . bmse001326 9 26 . . . bmse001326 9 27 . . . bmse001326 9 28 . . . bmse001326 9 29 . . . bmse001326 9 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 6.591012 . 'relative height' bmse001326 9 2 . 1.039446 . 'relative height' bmse001326 9 3 . 7.640029 . 'relative height' bmse001326 9 4 . 1.164995 . 'relative height' bmse001326 9 5 . 0.9130781 . 'relative height' bmse001326 9 6 . 5.93195 . 'relative height' bmse001326 9 7 . 6.188117 . 'relative height' bmse001326 9 8 . 0.9464623 . 'relative height' bmse001326 9 9 . 6.399426 . 'relative height' bmse001326 9 10 . 1.033116 . 'relative height' bmse001326 9 11 . 6.43933 . 'relative height' bmse001326 9 12 . 0.9591225 . 'relative height' bmse001326 9 13 . 0.8753031 . 'relative height' bmse001326 9 14 . 1.057557 . 'relative height' bmse001326 9 15 . 6.279263 . 'relative height' bmse001326 9 16 . 7.503181 . 'relative height' bmse001326 9 17 . 8.65099 . 'relative height' bmse001326 9 18 . 1.442278 . 'relative height' bmse001326 9 19 . 6.904752 . 'relative height' bmse001326 9 20 . 6.935439 . 'relative height' bmse001326 9 21 . 7.291537 . 'relative height' bmse001326 9 22 . 7.244804 . 'relative height' bmse001326 9 23 . 6.712938 . 'relative height' bmse001326 9 24 . 6.861624 . 'relative height' bmse001326 9 25 . -10.50517 . 'relative height' bmse001326 9 26 . -1.08515 . 'relative height' bmse001326 9 27 . -6.310178 . 'relative height' bmse001326 9 28 . 15.0 . 'relative height' bmse001326 9 29 . 2.99733 . 'relative height' bmse001326 9 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 100.783958 . . . . . . . . . . . bmse001326 9 2 . 1 100.640549 . . . . . . . . . . . bmse001326 9 3 . 1 100.169937 . . . . . . . . . . . bmse001326 9 4 . 1 100.067398 . . . . . . . . . . . bmse001326 9 5 . 1 96.357765 . . . . . . . . . . . bmse001326 9 6 . 1 91.807442 . . . . . . . . . . . bmse001326 9 7 . 1 77.920967 . . . . . . . . . . . bmse001326 9 8 . 1 77.550423 . . . . . . . . . . . bmse001326 9 9 . 1 76.893333 . . . . . . . . . . . bmse001326 9 10 . 1 76.733292 . . . . . . . . . . . bmse001326 9 11 . 1 75.039574 . . . . . . . . . . . bmse001326 9 12 . 1 74.795059 . . . . . . . . . . . bmse001326 9 13 . 1 74.462112 . . . . . . . . . . . bmse001326 9 14 . 1 74.413933 . . . . . . . . . . . bmse001326 9 15 . 1 73.469986 . . . . . . . . . . . bmse001326 9 16 . 1 72.102867 . . . . . . . . . . . bmse001326 9 17 . 1 71.401924 . . . . . . . . . . . bmse001326 9 18 . 1 71.330063 . . . . . . . . . . . bmse001326 9 19 . 1 70.672287 . . . . . . . . . . . bmse001326 9 20 . 1 69.660507 . . . . . . . . . . . bmse001326 9 21 . 1 69.391502 . . . . . . . . . . . bmse001326 9 22 . 1 68.496902 . . . . . . . . . . . bmse001326 9 23 . 1 67.890991 . . . . . . . . . . . bmse001326 9 24 . 1 66.140007 . . . . . . . . . . . bmse001326 9 25 . 1 59.905449 . . . . . . . . . . . bmse001326 9 26 . 1 59.530083 . . . . . . . . . . . bmse001326 9 27 . 1 59.38435 . . . . . . . . . . . bmse001326 9 28 . 1 16.199587 . . . . . . . . . . . bmse001326 9 29 . 1 16.170116 . . . . . . . . . . . bmse001326 9 stop_ save_