data_bmse001330 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001330 _Entry.Title ; 3-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/BMSE001330 _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 bmse001330 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. . . . bmse001330 2 Paulo Cobra P. F. . . bmse001330 3 John Markley J. L. . . bmse001330 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 bmse001330 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 bmse001330 spectral_peak_list 10 bmse001330 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 36 bmse001330 '1H chemical shifts' 44 bmse001330 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 . bmse001330 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 bmse001330_nom.svg SVG bmse001330_nom.svg . . 'molecule image with all atom labels' bmse001330 2 bmse001330.svg SVG bmse001330.svg . . 'molecule image' bmse001330 3 bmse001330.sdf SDF bmse001330.sdf . . 'molecule structure file' bmse001330 4 bmse001330.png PNG bmse001330.png . . 'molecule image' bmse001330 5 bmse001330.mol MOL bmse001330.mol . . 'molecule structure file' bmse001330 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse001330 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.12018/BMSE001330 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; 3-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. . . . bmse001330 1 2 Paulo Cobra P. F. . . bmse001330 1 3 John Markley J. L. . . bmse001330 1 stop_ save_ save_citation_pubmed _Citation.Sf_category citations _Citation.Sf_framecode citation_pubmed _Citation.Entry_ID bmse001330 _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. . . bmse001330 2 2 Tanya Barrett T. . . . bmse001330 2 3 Dennis Benson D. A. . . bmse001330 2 4 Stephen Bryant S. H. . . bmse001330 2 5 Kathi Canese K. . . . bmse001330 2 6 Vyacheslav Chetvenin V. . . . bmse001330 2 7 Deanna Church D. M. . . bmse001330 2 8 Michael DiCuccio M. . . . bmse001330 2 9 Ron Edgar R. . . . bmse001330 2 10 Scott Federhen S. . . . bmse001330 2 11 Lewis Geer L. Y. . . bmse001330 2 12 Yuri Kapustin Y. . . . bmse001330 2 13 Oleg Khovayko O. . . . bmse001330 2 14 David Landsman D. . . . bmse001330 2 15 David Lipman D. J. . . bmse001330 2 16 Thomas Madden T. L. . . bmse001330 2 17 Donna Maglott D. R. . . bmse001330 2 18 James Ostell J. . . . bmse001330 2 19 Vadim Miller V. . . . bmse001330 2 20 Kim Pruitt K. D. . . bmse001330 2 21 Gregory Schuler G. D. . . bmse001330 2 22 Edwin Sequeira E. . . . bmse001330 2 23 Steven Sherry S. T. . . bmse001330 2 24 Karl Sirotkin K. . . . bmse001330 2 25 Alexandre Souvorov A. . . . bmse001330 2 26 Grigory Starchenko G. . . . bmse001330 2 27 Roman Tatusov R. L. . . bmse001330 2 28 Tatiana Tatusova T. A. . . bmse001330 2 29 Lukas Wagner L. . . . bmse001330 2 30 Eugene Yaschenko E. . . . bmse001330 2 stop_ save_ save_citation_alatis _Citation.Sf_category citations _Citation.Sf_framecode citation_alatis _Citation.Entry_ID bmse001330 _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. . . . bmse001330 3 2 William Westler W. M. . . bmse001330 3 3 John Markley J. L. . . bmse001330 3 4 Hamid Eghbalnia H. R. . . bmse001330 3 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001330 _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 . bmse001330 4 2 M. Jofre M. F. . . bmse001330 4 3 James Ellinger J. J. . . bmse001330 4 4 William Westler W. M. . . bmse001330 4 5 John Markley J. L. . . bmse001330 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001330 _Assembly.ID 1 _Assembly.Name 3-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 3-Fucosyllactose 1 $entity_1 . . yes native no no . . . bmse001330 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 BMET001330 . C1 C . . . . . . . . . bmse001330 1 2 1 1 1 1 BMET001330 . C2 C . . . . . . . . . bmse001330 1 3 1 1 1 1 BMET001330 . C3 C . . . . . . . . . bmse001330 1 4 1 1 1 1 BMET001330 . C4 C . . . . . . . . . bmse001330 1 5 1 1 1 1 BMET001330 . C5 C . . . . . . . . . bmse001330 1 6 1 1 1 1 BMET001330 . C6 C . . . . . . . . . bmse001330 1 7 1 1 1 1 BMET001330 . C7 C . . . . . . . . . bmse001330 1 8 1 1 1 1 BMET001330 . C8 C . . . . . . . . . bmse001330 1 9 1 1 1 1 BMET001330 . C9 C . . . . . . . . . bmse001330 1 10 1 1 1 1 BMET001330 . C10 C . . . . . . . . . bmse001330 1 11 1 1 1 1 BMET001330 . C11 C . . . . . . . . . bmse001330 1 12 1 1 1 1 BMET001330 . C12 C . . . . . . . . . bmse001330 1 13 1 1 1 1 BMET001330 . C13 C . . . . . . . . . bmse001330 1 14 1 1 1 1 BMET001330 . C14 C . . . . . . . . . bmse001330 1 15 1 1 1 1 BMET001330 . C15 C . . . . . . . . . bmse001330 1 16 1 1 1 1 BMET001330 . C16 C . . . . . . . . . bmse001330 1 17 1 1 1 1 BMET001330 . C17 C . . . . . . . . . bmse001330 1 18 1 1 1 1 BMET001330 . C18 C . . . . . . . . . bmse001330 1 19 1 1 1 1 BMET001330 . O19 O . . . . . . . . . bmse001330 1 20 1 1 1 1 BMET001330 . O20 O . . . . . . . . . bmse001330 1 21 1 1 1 1 BMET001330 . O21 O . . . . . . . . . bmse001330 1 22 1 1 1 1 BMET001330 . O22 O . . . . . . . . . bmse001330 1 23 1 1 1 1 BMET001330 . O23 O . . . . . . . . . bmse001330 1 24 1 1 1 1 BMET001330 . O24 O . . . . . . . . . bmse001330 1 25 1 1 1 1 BMET001330 . O25 O . . . . . . . . . bmse001330 1 26 1 1 1 1 BMET001330 . O26 O . . . . . . . . . bmse001330 1 27 1 1 1 1 BMET001330 . O27 O . . . . . . . . . bmse001330 1 28 1 1 1 1 BMET001330 . O28 O . . . . . . . . . bmse001330 1 29 1 1 1 1 BMET001330 . O29 O . . . . . . . . . bmse001330 1 30 1 1 1 1 BMET001330 . O30 O . . . . . . . . . bmse001330 1 31 1 1 1 1 BMET001330 . O31 O . . . . . . . . . bmse001330 1 32 1 1 1 1 BMET001330 . O32 O . . . . . . . . . bmse001330 1 33 1 1 1 1 BMET001330 . O33 O . . . . . . . . . bmse001330 1 34 1 1 1 1 BMET001330 . H34 H . . . . . . . . . bmse001330 1 35 1 1 1 1 BMET001330 . H35 H . . . . . . . . . bmse001330 1 36 1 1 1 1 BMET001330 . H36 H . . . . . . . . . bmse001330 1 37 1 1 1 1 BMET001330 . H37 H . . . . . . . . . bmse001330 1 38 1 1 1 1 BMET001330 . H38 H . . . . . . . . . bmse001330 1 39 1 1 1 1 BMET001330 . H39 H . . . . . . . . . bmse001330 1 40 1 1 1 1 BMET001330 . H40 H . . . . . . . . . bmse001330 1 41 1 1 1 1 BMET001330 . H41 H . . . . . . . . . bmse001330 1 42 1 1 1 1 BMET001330 . H42 H . . . . . . . . . bmse001330 1 43 1 1 1 1 BMET001330 . H43 H . . . . . . . . . bmse001330 1 44 1 1 1 1 BMET001330 . H44 H . . . . . . . . . bmse001330 1 45 1 1 1 1 BMET001330 . H45 H . . . . . . . . . bmse001330 1 46 1 1 1 1 BMET001330 . H46 H . . . . . . . . . bmse001330 1 47 1 1 1 1 BMET001330 . H47 H . . . . . . . . . bmse001330 1 48 1 1 1 1 BMET001330 . H48 H . . . . . . . . . bmse001330 1 49 1 1 1 1 BMET001330 . H49 H . . . . . . . . . bmse001330 1 50 1 1 1 1 BMET001330 . H50 H . . . . . . . . . bmse001330 1 51 1 1 1 1 BMET001330 . H51 H . . . . . . . . . bmse001330 1 52 1 1 1 1 BMET001330 . H52 H . . . . . . . . . bmse001330 1 53 1 1 1 1 BMET001330 . H53 H . . . . . . . . . bmse001330 1 54 1 1 1 1 BMET001330 . H54 H . . . . . . . . . bmse001330 1 55 1 1 1 1 BMET001330 . H55 H . . . . . . . . . bmse001330 1 56 1 1 1 1 BMET001330 . H56 H . . . . . . . . . bmse001330 1 57 1 1 1 1 BMET001330 . H57 H . . . . . . . . . bmse001330 1 58 1 1 1 1 BMET001330 . H58 H . . . . . . . . . bmse001330 1 59 1 1 1 1 BMET001330 . H59 H . . . . . . . . . bmse001330 1 60 1 1 1 1 BMET001330 . H60 H . . . . . . . . . bmse001330 1 61 1 1 1 1 BMET001330 . H61 H . . . . . . . . . bmse001330 1 62 1 1 1 1 BMET001330 . H62 H . . . . . . . . . bmse001330 1 63 1 1 1 1 BMET001330 . H63 H . . . . . . . . . bmse001330 1 64 1 1 1 1 BMET001330 . H64 H . . . . . . . . . bmse001330 1 65 1 1 1 1 BMET001330 . H65 H . . . . . . . . . bmse001330 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001330 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 3-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 BMET001330 _Entity.Nonpolymer_comp_label $3-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 BMET001330 $3-Fucosyllactose bmse001330 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 bmse001330 _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 . . . . . . . . . . . . . bmse001330 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 bmse001330 _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' . . . . . . . . . . . . . . . . bmse001330 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_3-Fucosyllactose _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode 3-Fucosyllactose _Chem_comp.Entry_ID bmse001330 _Chem_comp.ID BMET001330 _Chem_comp.Provenance BMRB _Chem_comp.Name 3-Fucosyllactose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001330 _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/c1-4-7(21)9(23)12(26)17(29-4)33-15-8(22)5(2-19)31-18(13(15)27)32-14-6(3-20)30-16(28)11(25)10(14)24/h4-28H,2-3H2,1H3/t4-,5+,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 bmse001330.svg _Chem_comp.Image_file_format SVG _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse001330.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 CarboSynth _Chem_comp.Vendor_product_code OF056731501 _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 3-Fucosyllactose name bmse001330 BMET001330 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 AUNPEJDACLEKSC-XAXAJUSHSA-N InChI_KEY OpenBabel 2.3.2 bmse001330 BMET001330 CC1OC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)C(O)C(O)C1O SMILES RDKit 2017.09.3 bmse001330 BMET001330 CC1OC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)C(O)C(O)C1O SMILES_CANONICAL RDKit 2017.09.3 bmse001330 BMET001330 CC1OC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)C(O)C(O)C1O SMILES_ISOMERIC RDKit 2017.09.3 bmse001330 BMET001330 ; InChI=1S/C18H32O15/c1-4-7(21)9(23)12(26)17(29-4)33-15-8(22)5(2-19)31-18(13(15)27)32-14-6(3-20)30-16(28)11(25)10(14)24/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14+,15-,16-,17+,18-/m0/s1 ; InChI ALATIS na bmse001330 BMET001330 ; OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O ; SMILES OpenBabel 2.3.2 bmse001330 BMET001330 ; OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O ; SMILES_CANONICAL OpenBabel 2.3.2 bmse001330 BMET001330 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 . bmse001330 BMET001330 C2 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 2 . bmse001330 BMET001330 C3 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 3 . bmse001330 BMET001330 C4 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 4 . bmse001330 BMET001330 C5 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 5 . bmse001330 BMET001330 C6 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 6 . bmse001330 BMET001330 C7 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 7 . bmse001330 BMET001330 C8 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 8 . bmse001330 BMET001330 C9 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 9 . bmse001330 BMET001330 C10 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 10 . bmse001330 BMET001330 C11 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 11 . bmse001330 BMET001330 C12 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 12 . bmse001330 BMET001330 C13 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 13 . bmse001330 BMET001330 C14 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 14 . bmse001330 BMET001330 C15 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 15 . bmse001330 BMET001330 C16 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 16 . bmse001330 BMET001330 C17 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 17 . bmse001330 BMET001330 C18 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 18 . bmse001330 BMET001330 O19 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 19 . bmse001330 BMET001330 O20 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 20 . bmse001330 BMET001330 O21 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 21 . bmse001330 BMET001330 O22 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 22 . bmse001330 BMET001330 O23 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 23 . bmse001330 BMET001330 O24 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 24 . bmse001330 BMET001330 O25 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 25 . bmse001330 BMET001330 O26 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 26 . bmse001330 BMET001330 O27 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 27 . bmse001330 BMET001330 O28 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 28 . bmse001330 BMET001330 O29 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 29 . bmse001330 BMET001330 O30 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 30 . bmse001330 BMET001330 O31 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 31 . bmse001330 BMET001330 O32 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 32 . bmse001330 BMET001330 O33 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 33 . bmse001330 BMET001330 H34 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 34 . bmse001330 BMET001330 H35 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 35 . bmse001330 BMET001330 H36 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 36 . bmse001330 BMET001330 H37 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 37 . bmse001330 BMET001330 H38 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 38 . bmse001330 BMET001330 H39 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 39 . bmse001330 BMET001330 H40 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 40 . bmse001330 BMET001330 H41 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 41 . bmse001330 BMET001330 H42 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 42 . bmse001330 BMET001330 H43 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 43 . bmse001330 BMET001330 H44 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 44 . bmse001330 BMET001330 H45 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 45 . bmse001330 BMET001330 H46 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 46 . bmse001330 BMET001330 H47 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 47 . bmse001330 BMET001330 H48 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 48 . bmse001330 BMET001330 H49 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 49 . bmse001330 BMET001330 H50 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 50 . bmse001330 BMET001330 H51 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 51 . bmse001330 BMET001330 H52 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 52 . bmse001330 BMET001330 H53 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 53 . bmse001330 BMET001330 H54 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 54 . bmse001330 BMET001330 H55 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 55 . bmse001330 BMET001330 H56 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 56 . bmse001330 BMET001330 H57 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 57 . bmse001330 BMET001330 H58 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 58 . bmse001330 BMET001330 H59 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 59 . bmse001330 BMET001330 H60 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 60 . bmse001330 BMET001330 H61 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 61 . bmse001330 BMET001330 H62 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 62 . bmse001330 BMET001330 H63 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 63 . bmse001330 BMET001330 H64 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 64 . bmse001330 BMET001330 H65 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 65 . bmse001330 BMET001330 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 . bmse001330 BMET001330 2 covalent SING C1 H35 no N 2 . bmse001330 BMET001330 3 covalent SING C1 H36 no N 3 . bmse001330 BMET001330 4 covalent SING C2 H37 no N 4 . bmse001330 BMET001330 5 covalent SING C2 H38 no N 5 . bmse001330 BMET001330 6 covalent SING C3 H39 no N 6 . bmse001330 BMET001330 7 covalent SING C3 H40 no N 7 . bmse001330 BMET001330 8 covalent SING C4 C1 no N 8 . bmse001330 BMET001330 9 covalent SING C4 H41 no N 9 . bmse001330 BMET001330 10 covalent SING C5 C2 no N 10 . bmse001330 BMET001330 11 covalent SING C5 H42 no N 11 . bmse001330 BMET001330 12 covalent SING C6 C3 no N 12 . bmse001330 BMET001330 13 covalent SING C6 H43 no N 13 . bmse001330 BMET001330 14 covalent SING C7 C4 no N 14 . bmse001330 BMET001330 15 covalent SING C7 H44 no N 15 . bmse001330 BMET001330 16 covalent SING C8 C5 no N 16 . bmse001330 BMET001330 17 covalent SING C8 H45 no N 17 . bmse001330 BMET001330 18 covalent SING C9 C7 no N 18 . bmse001330 BMET001330 19 covalent SING C9 H46 no N 19 . bmse001330 BMET001330 20 covalent SING C10 C11 no N 20 . bmse001330 BMET001330 21 covalent SING C10 H47 no N 21 . bmse001330 BMET001330 22 covalent SING C11 C16 no N 22 . bmse001330 BMET001330 23 covalent SING C11 H48 no N 23 . bmse001330 BMET001330 24 covalent SING C12 C9 no N 24 . bmse001330 BMET001330 25 covalent SING C12 H49 no N 25 . bmse001330 BMET001330 26 covalent SING C13 C18 no N 26 . bmse001330 BMET001330 27 covalent SING C13 H50 no N 27 . bmse001330 BMET001330 28 covalent SING C14 C6 no N 28 . bmse001330 BMET001330 29 covalent SING C14 C10 no N 29 . bmse001330 BMET001330 30 covalent SING C14 H51 no N 30 . bmse001330 BMET001330 31 covalent SING C15 C8 no N 31 . bmse001330 BMET001330 32 covalent SING C15 C13 no N 32 . bmse001330 BMET001330 33 covalent SING C15 H52 no N 33 . bmse001330 BMET001330 34 covalent SING C16 H53 no N 34 . bmse001330 BMET001330 35 covalent SING C17 C12 no N 35 . bmse001330 BMET001330 36 covalent SING C17 H54 no N 36 . bmse001330 BMET001330 37 covalent SING C18 H55 no N 37 . bmse001330 BMET001330 38 covalent SING O19 C2 no N 38 . bmse001330 BMET001330 39 covalent SING O19 H56 no N 39 . bmse001330 BMET001330 40 covalent SING O20 C3 no N 40 . bmse001330 BMET001330 41 covalent SING O20 H57 no N 41 . bmse001330 BMET001330 42 covalent SING O21 C7 no N 42 . bmse001330 BMET001330 43 covalent SING O21 H58 no N 43 . bmse001330 BMET001330 44 covalent SING O22 C8 no N 44 . bmse001330 BMET001330 45 covalent SING O22 H59 no N 45 . bmse001330 BMET001330 46 covalent SING O23 C9 no N 46 . bmse001330 BMET001330 47 covalent SING O23 H60 no N 47 . bmse001330 BMET001330 48 covalent SING O24 C10 no N 48 . bmse001330 BMET001330 49 covalent SING O24 H61 no N 49 . bmse001330 BMET001330 50 covalent SING O25 C11 no N 50 . bmse001330 BMET001330 51 covalent SING O25 H62 no N 51 . bmse001330 BMET001330 52 covalent SING O26 C12 no N 52 . bmse001330 BMET001330 53 covalent SING O26 H63 no N 53 . bmse001330 BMET001330 54 covalent SING O27 C13 no N 54 . bmse001330 BMET001330 55 covalent SING O27 H64 no N 55 . bmse001330 BMET001330 56 covalent SING O28 C16 no N 56 . bmse001330 BMET001330 57 covalent SING O28 H65 no N 57 . bmse001330 BMET001330 58 covalent SING O29 C4 no N 58 . bmse001330 BMET001330 59 covalent SING O29 C17 no N 59 . bmse001330 BMET001330 60 covalent SING O30 C6 no N 60 . bmse001330 BMET001330 61 covalent SING O30 C16 no N 61 . bmse001330 BMET001330 62 covalent SING O31 C5 no N 62 . bmse001330 BMET001330 63 covalent SING O31 C18 no N 63 . bmse001330 BMET001330 64 covalent SING O32 C14 no N 64 . bmse001330 BMET001330 65 covalent SING O32 C18 no N 65 . bmse001330 BMET001330 66 covalent SING O33 C15 no N 66 . bmse001330 BMET001330 67 covalent SING O33 C17 no N 67 . bmse001330 BMET001330 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 71472684 cid . . . 'same molecule' . bmse001330 BMET001330 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001330 _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 3-Fucosyllactose 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 5 . . mg . CarboSynth 3-Fucosyllactose OF056731501 bmse001330 1 2 D2O . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001330 1 3 DSS . 1 $assembly_1 1 $entity_1 . reference 0.01 . . mg/mL . . . . bmse001330 1 4 'sodium phosphate' . 1 $assembly_1 1 $entity_1 . buffer 50 . . mM . . . . bmse001330 1 5 'sodium azide' . 1 $assembly_1 1 $entity_1 . cytocide 500 . . uM . . . . bmse001330 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse001330 _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 3-Fucosyllactose 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 10 . . mg . CarboSynth 3-Fucosyllactose OF056731501 bmse001330 2 2 DMSO . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001330 2 3 TMS . 1 $assembly_1 1 $entity_1 . reference 0.05 . . % . . . . bmse001330 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 bmse001330 _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 bmse001330 1 temperature 298 0.1 K bmse001330 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 bmse001330 _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 bmse001330 2 pressure 1 . atm bmse001330 2 temperature 298 0.1 K bmse001330 2 stop_ save_ ############################ # Computer software used # ############################ save_software_alatis _Software.Sf_category software _Software.Sf_framecode software_alatis _Software.Entry_ID bmse001330 _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/ bmse001330 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'atom nomenclature correction' bmse001330 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_alatis bmse001330 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001330 _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/ bmse001330 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001330 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $citation_nmrbot bmse001330 2 stop_ save_ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001330 _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/ bmse001330 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001330 3 . 'data analysis' bmse001330 3 . 'peak picking' bmse001330 3 . processing bmse001330 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 bmse001330 _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 bmse001330 _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 . . . . . . . . . . . . . . . . bmse001330 1 2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 11 '1D 1H' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 12 '2D 1H-1H TOCSY' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 13 '1D 13C' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 14 '1D DEPT90' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 15 '1D DEPT135' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 16 '2D 1H-13C HSQC' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 17 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 18 '2D 1H-13C HMBC' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 19 '2D 1H-1H COSY' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 1 20 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001330 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' bmse001330 1 1 1D_1H.png image/png 'Spectral image' nmr/set01/spectra/1D_1H . bmse001330 1 1 1D_1H.xml text/xml 'Peak list' nmr/set01/transitions/1D_1H 'TopSpin XML' bmse001330 1 2 2 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H TOCSY' bmse001330 1 2 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_TOCSY . bmse001330 1 3 1D_13C.png image/png 'Spectral image' nmr/set01/spectra/1D_13C . bmse001330 1 3 1D_13C.xml text/xml 'Peak list' nmr/set01/transitions/1D_13C 'TopSpin XML' bmse001330 1 3 3 text/directory 'NMR experiment directory' nmr/set01 '1D 13C' bmse001330 1 4 1D_DEPT90.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT90 . bmse001330 1 4 1D_DEPT90.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT90 'TopSpin XML' bmse001330 1 4 4 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT90' bmse001330 1 5 1D_DEPT135.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT135 . bmse001330 1 5 1D_DEPT135.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT135 'TopSpin XML' bmse001330 1 5 5 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT135' bmse001330 1 6 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC . bmse001330 1 6 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001330 1 6 6 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC' bmse001330 1 7 7 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC SW small' bmse001330 1 8 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HMBC . bmse001330 1 8 8 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HMBC' bmse001330 1 9 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_COSY . bmse001330 1 9 9 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H COSY' bmse001330 1 10 10 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001330 1 10 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001330 1 11 1 text/directory 'NMR experiment directory' nmr/set02 '1D 1H' bmse001330 1 11 1D_1H.png image/png 'Spectral image' nmr/set02/spectra/1D_1H . bmse001330 1 11 1D_1H.xml text/xml 'Peak list' nmr/set02/transitions/1D_1H 'TopSpin XML' bmse001330 1 12 2 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-1H TOCSY' bmse001330 1 12 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-1H_TOCSY . bmse001330 1 13 1D_13C.png image/png 'Spectral image' nmr/set02/spectra/1D_13C . bmse001330 1 13 1D_13C.xml text/xml 'Peak list' nmr/set02/transitions/1D_13C 'TopSpin XML' bmse001330 1 13 3 text/directory 'NMR experiment directory' nmr/set02 '1D 13C' bmse001330 1 14 1D_DEPT90.png image/png 'Spectral image' nmr/set02/spectra/1D_DEPT90 . bmse001330 1 14 1D_DEPT90.xml text/xml 'Peak list' nmr/set02/transitions/1D_DEPT90 'TopSpin XML' bmse001330 1 14 4 text/directory 'NMR experiment directory' nmr/set02 '1D DEPT90' bmse001330 1 15 1D_DEPT135.png image/png 'Spectral image' nmr/set02/spectra/1D_DEPT135 . bmse001330 1 15 1D_DEPT135.xml text/xml 'Peak list' nmr/set02/transitions/1D_DEPT135 'TopSpin XML' bmse001330 1 15 5 text/directory 'NMR experiment directory' nmr/set02 '1D DEPT135' bmse001330 1 16 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HSQC . bmse001330 1 16 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set02/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001330 1 16 6 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC' bmse001330 1 17 7 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC SW small' bmse001330 1 18 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HMBC . bmse001330 1 18 8 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HMBC' bmse001330 1 19 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-1H_COSY . bmse001330 1 19 9 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-1H COSY' bmse001330 1 20 10 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001330 1 20 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001330 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 bmse001330 _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 . . . . . bmse001330 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001330 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 bmse001330 _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 . . . . . bmse001330 2 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001330 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 bmse001330 _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 . bmse001330 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001330 1 3 '1D 13C' 1 $sample_1 . bmse001330 1 4 '1D DEPT90' 1 $sample_1 . bmse001330 1 5 '1D DEPT135' 1 $sample_1 . bmse001330 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001330 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001330 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001330 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001330 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001330 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 . . bmse001330 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 BMET001330 C1 C 13 17.9869 . . 1 . . . . . . . . . bmse001330 1 2 2 1 1 1 1 BMET001330 C2 C 13 62.4955 . . 4 . . . . . . . . . bmse001330 1 3 3 1 1 1 1 BMET001330 C3 C 13 64.2394 . . 4 . . . . . . . . . bmse001330 1 4 4 1 1 1 1 BMET001330 C4 C 13 69.245 . . 1 . . . . . . . . . bmse001330 1 5 5 1 1 1 1 BMET001330 C5 C 13 75.1341 . . 4 . . . . . . . . . bmse001330 1 6 6 1 1 1 1 BMET001330 C6 C 13 75.412 . . 4 . . . . . . . . . bmse001330 1 7 7 1 1 1 1 BMET001330 C7 C 13 77.6938 . . 4 . . . . . . . . . bmse001330 1 8 8 1 1 1 1 BMET001330 C8 C 13 78.2554 . . 4 . . . . . . . . . bmse001330 1 9 9 1 1 1 1 BMET001330 C9 C 13 79.7321 . . 4 . . . . . . . . . bmse001330 1 10 10 1 1 1 1 BMET001330 C10 C 13 70.7895 . . 4 . . . . . . . . . bmse001330 1 11 11 1 1 1 1 BMET001330 C11 C 13 71.0565 . . 4 . . . . . . . . . bmse001330 1 12 12 1 1 1 1 BMET001330 C12 C 13 71.9534 . . 4 . . . . . . . . . bmse001330 1 13 13 1 1 1 1 BMET001330 C13 C 13 73.8873 . . 4 . . . . . . . . . bmse001330 1 14 14 1 1 1 1 BMET001330 C14 C 13 74.6969 . . 4 . . . . . . . . . bmse001330 1 15 15 1 1 1 1 BMET001330 C15 C 13 74.7101 . . 4 . . . . . . . . . bmse001330 1 16 16 1 1 1 1 BMET001330 C16 C 13 98.5599 . . 1 . . . . . . . . . bmse001330 1 17 17 1 1 1 1 BMET001330 C17 C 13 101.1123 . . 1 . . . . . . . . . bmse001330 1 18 18 1 1 1 1 BMET001330 C18 C 13 104.5268 . . 1 . . . . . . . . . bmse001330 1 19 34 1 1 1 1 BMET001330 H34 H 1 1.1903 . . 1 . . . . . . . . . bmse001330 1 20 35 1 1 1 1 BMET001330 H35 H 1 1.1903 . . 1 . . . . . . . . . bmse001330 1 21 36 1 1 1 1 BMET001330 H36 H 1 1.1903 . . 1 . . . . . . . . . bmse001330 1 22 37 1 1 1 1 BMET001330 H37 H 1 3.7374 . . 4 . . . . . . . . . bmse001330 1 23 38 1 1 1 1 BMET001330 H38 H 1 3.9677 . . 4 . . . . . . . . . bmse001330 1 24 39 1 1 1 1 BMET001330 H39 H 1 3.7374 . . 4 . . . . . . . . . bmse001330 1 25 40 1 1 1 1 BMET001330 H40 H 1 3.7374 . . 4 . . . . . . . . . bmse001330 1 26 41 1 1 1 1 BMET001330 H41 H 1 4.8406 . . 1 . . . . . . . . . bmse001330 1 27 42 1 1 1 1 BMET001330 H42 H 1 3.4696 . . 4 . . . . . . . . . bmse001330 1 28 43 1 1 1 1 BMET001330 H43 H 1 3.4841 . . 4 . . . . . . . . . bmse001330 1 29 44 1 1 1 1 BMET001330 H44 H 1 3.5914 . . 4 . . . . . . . . . bmse001330 1 30 45 1 1 1 1 BMET001330 H45 H 1 3.6549 . . 4 . . . . . . . . . bmse001330 1 31 46 1 1 1 1 BMET001330 H46 H 1 3.7608 . . 4 . . . . . . . . . bmse001330 1 32 47 1 1 1 1 BMET001330 H47 H 1 3.7754 . . 4 . . . . . . . . . bmse001330 1 33 48 1 1 1 1 BMET001330 H48 H 1 3.7939 . . 4 . . . . . . . . . bmse001330 1 34 49 1 1 1 1 BMET001330 H49 H 1 3.7979 . . 4 . . . . . . . . . bmse001330 1 35 50 1 1 1 1 BMET001330 H50 H 1 3.8667 . . 4 . . . . . . . . . bmse001330 1 36 51 1 1 1 1 BMET001330 H51 H 1 3.9025 . . 4 . . . . . . . . . bmse001330 1 37 52 1 1 1 1 BMET001330 H52 H 1 3.9607 . . 4 . . . . . . . . . bmse001330 1 38 53 1 1 1 1 BMET001330 H53 H 1 4.6621 . . 1 . . . . . . . . . bmse001330 1 39 54 1 1 1 1 BMET001330 H54 H 1 5.4429 . . 1 . . . . . . . . . bmse001330 1 40 55 1 1 1 1 BMET001330 H55 H 1 4.441 . . 1 . . . . . . . . . bmse001330 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 2 bmse001330 1 1 3 bmse001330 1 2 5 bmse001330 1 2 6 bmse001330 1 2 7 bmse001330 1 2 8 bmse001330 1 2 9 bmse001330 1 2 10 bmse001330 1 2 11 bmse001330 1 2 12 bmse001330 1 2 13 bmse001330 1 2 14 bmse001330 1 2 15 bmse001330 1 3 22 bmse001330 1 3 23 bmse001330 1 3 24 bmse001330 1 3 25 bmse001330 1 4 27 bmse001330 1 4 28 bmse001330 1 4 29 bmse001330 1 4 30 bmse001330 1 4 31 bmse001330 1 4 32 bmse001330 1 4 33 bmse001330 1 4 34 bmse001330 1 4 35 bmse001330 1 4 36 bmse001330 1 4 37 bmse001330 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 bmse001330 _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 . bmse001330 2 12 '2D 1H-1H TOCSY' 2 $sample_2 . bmse001330 2 13 '1D 13C' 2 $sample_2 . bmse001330 2 14 '1D DEPT90' 2 $sample_2 . bmse001330 2 15 '1D DEPT135' 2 $sample_2 . bmse001330 2 16 '2D 1H-13C HSQC' 2 $sample_2 . bmse001330 2 17 '2D 1H-13C HSQC SW small' 2 $sample_2 . bmse001330 2 18 '2D 1H-13C HMBC' 2 $sample_2 . bmse001330 2 19 '2D 1H-1H COSY' 2 $sample_2 . bmse001330 2 20 '2D 1H-13C HSQC-TOCSY-ADIA' 2 $sample_2 . bmse001330 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 . . bmse001330 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 BMET001330 C1 C 13 16.6002 . . 1 . . . . . . . . . bmse001330 2 2 2 1 1 1 1 BMET001330 C2 C 13 59.4485 . . 4 . . . . . . . . . bmse001330 2 3 3 1 1 1 1 BMET001330 C3 C 13 59.8206 . . 4 . . . . . . . . . bmse001330 2 4 4 1 1 1 1 BMET001330 C4 C 13 65.495 . . 1 . . . . . . . . . bmse001330 2 5 5 1 1 1 1 BMET001330 C5 C 13 73.4485 . . 4 . . . . . . . . . bmse001330 2 6 6 1 1 1 1 BMET001330 C6 C 13 74.7177 . . 4 . . . . . . . . . bmse001330 2 7 7 1 1 1 1 BMET001330 C7 C 13 75.6161 . . 4 . . . . . . . . . bmse001330 2 8 8 1 1 1 1 BMET001330 C8 C 13 76.0983 . . 4 . . . . . . . . . bmse001330 2 9 9 1 1 1 1 BMET001330 C9 C 13 79.0283 . . 4 . . . . . . . . . bmse001330 2 10 10 1 1 1 1 BMET001330 C10 C 13 67.4223 . . 4 . . . . . . . . . bmse001330 2 11 11 1 1 1 1 BMET001330 C11 C 13 68.8215 . . 4 . . . . . . . . . bmse001330 2 12 12 1 1 1 1 BMET001330 C12 C 13 69.547 . . 4 . . . . . . . . . bmse001330 2 13 13 1 1 1 1 BMET001330 C13 C 13 70.9507 . . 4 . . . . . . . . . bmse001330 2 14 14 1 1 1 1 BMET001330 C14 C 13 71.8541 . . 4 . . . . . . . . . bmse001330 2 15 15 1 1 1 1 BMET001330 C15 C 13 73.3804 . . 4 . . . . . . . . . bmse001330 2 16 16 1 1 1 1 BMET001330 C16 C 13 96.4859 . . 1 . . . . . . . . . bmse001330 2 17 17 1 1 1 1 BMET001330 C17 C 13 99.3631 . . 1 . . . . . . . . . bmse001330 2 18 18 1 1 1 1 BMET001330 C18 C 13 102.3062 . . 1 . . . . . . . . . bmse001330 2 19 34 1 1 1 1 BMET001330 H34 H 1 0.986 . . 1 . . . . . . . . . bmse001330 2 20 35 1 1 1 1 BMET001330 H35 H 1 0.986 . . 1 . . . . . . . . . bmse001330 2 21 36 1 1 1 1 BMET001330 H36 H 1 0.986 . . 1 . . . . . . . . . bmse001330 2 22 37 1 1 1 1 BMET001330 H37 H 1 3.4057 . . 4 . . . . . . . . . bmse001330 2 23 38 1 1 1 1 BMET001330 H38 H 1 3.5241 . . 4 . . . . . . . . . bmse001330 2 24 39 1 1 1 1 BMET001330 H39 H 1 3.6485 . . 4 . . . . . . . . . bmse001330 2 25 40 1 1 1 1 BMET001330 H40 H 1 3.7492 . . 4 . . . . . . . . . bmse001330 2 26 41 1 1 1 1 BMET001330 H41 H 1 4.608 . . 1 . . . . . . . . . bmse001330 2 27 42 1 1 1 1 BMET001330 H42 H 1 3.148 . . 4 . . . . . . . . . bmse001330 2 28 43 1 1 1 1 BMET001330 H43 H 1 3.2042 . . 4 . . . . . . . . . bmse001330 2 29 44 1 1 1 1 BMET001330 H44 H 1 3.2123 . . 4 . . . . . . . . . bmse001330 2 30 45 1 1 1 1 BMET001330 H45 H 1 3.2149 . . 4 . . . . . . . . . bmse001330 2 31 46 1 1 1 1 BMET001330 H46 H 1 3.247 . . 4 . . . . . . . . . bmse001330 2 32 47 1 1 1 1 BMET001330 H47 H 1 3.421 . . 4 . . . . . . . . . bmse001330 2 33 48 1 1 1 1 BMET001330 H48 H 1 3.4424 . . 4 . . . . . . . . . bmse001330 2 34 49 1 1 1 1 BMET001330 H49 H 1 3.4651 . . 4 . . . . . . . . . bmse001330 2 35 50 1 1 1 1 BMET001330 H50 H 1 3.5588 . . 4 . . . . . . . . . bmse001330 2 36 51 1 1 1 1 BMET001330 H51 H 1 3.6297 . . 4 . . . . . . . . . bmse001330 2 37 52 1 1 1 1 BMET001330 H52 H 1 3.6324 . . 4 . . . . . . . . . bmse001330 2 38 53 1 1 1 1 BMET001330 H53 H 1 4.3364 . . 1 . . . . . . . . . bmse001330 2 39 54 1 1 1 1 BMET001330 H54 H 1 5.1238 . . 1 . . . . . . . . . bmse001330 2 40 55 1 1 1 1 BMET001330 H55 H 1 4.2632 . . 1 . . . . . . . . . bmse001330 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 2 bmse001330 2 1 3 bmse001330 2 2 5 bmse001330 2 2 6 bmse001330 2 2 7 bmse001330 2 2 8 bmse001330 2 2 9 bmse001330 2 2 10 bmse001330 2 2 11 bmse001330 2 2 12 bmse001330 2 2 13 bmse001330 2 2 14 bmse001330 2 2 15 bmse001330 2 3 22 bmse001330 2 3 23 bmse001330 2 3 24 bmse001330 2 3 25 bmse001330 2 4 27 bmse001330 2 4 28 bmse001330 2 4 29 bmse001330 2 4 30 bmse001330 2 4 31 bmse001330 2 4 32 bmse001330 2 4 33 bmse001330 2 4 34 bmse001330 2 4 35 bmse001330 2 4 36 bmse001330 2 4 37 bmse001330 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 bmse001330 _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 . . . . . . bmse001330 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 . . bmse001330 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 . . . bmse001330 1 2 . . . bmse001330 1 3 . . . bmse001330 1 4 . . . bmse001330 1 5 . . . bmse001330 1 6 . . . bmse001330 1 7 . . . bmse001330 1 8 . . . bmse001330 1 9 . . . bmse001330 1 10 . . . bmse001330 1 11 . . . bmse001330 1 12 . . . bmse001330 1 13 . . . bmse001330 1 14 . . . bmse001330 1 15 . . . bmse001330 1 16 . . . bmse001330 1 17 . . . bmse001330 1 18 . . . bmse001330 1 19 . . . bmse001330 1 20 . . . bmse001330 1 21 . . . bmse001330 1 22 . . . bmse001330 1 23 . . . bmse001330 1 24 . . . bmse001330 1 25 . . . bmse001330 1 26 . . . bmse001330 1 27 . . . bmse001330 1 28 . . . bmse001330 1 29 . . . bmse001330 1 30 . . . bmse001330 1 31 . . . bmse001330 1 32 . . . bmse001330 1 33 . . . bmse001330 1 34 . . . bmse001330 1 35 . . . bmse001330 1 36 . . . bmse001330 1 37 . . . bmse001330 1 38 . . . bmse001330 1 39 . . . bmse001330 1 40 . . . bmse001330 1 41 . . . bmse001330 1 42 . . . bmse001330 1 43 . . . bmse001330 1 44 . . . bmse001330 1 45 . . . bmse001330 1 46 . . . bmse001330 1 47 . . . bmse001330 1 48 . . . bmse001330 1 49 . . . bmse001330 1 50 . . . bmse001330 1 51 . . . bmse001330 1 52 . . . bmse001330 1 53 . . . bmse001330 1 54 . . . bmse001330 1 55 . . . bmse001330 1 56 . . . bmse001330 1 57 . . . bmse001330 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 . 5.483317 . 'relative height' bmse001330 1 2 . 5.310333 . 'relative height' bmse001330 1 3 . 3.063921 . 'relative height' bmse001330 1 4 . 2.984918 . 'relative height' bmse001330 1 5 . 2.916635 . 'relative height' bmse001330 1 6 . 2.872573 . 'relative height' bmse001330 1 7 . 4.245787 . 'relative height' bmse001330 1 8 . 4.376614 . 'relative height' bmse001330 1 9 . 6.911262 . 'relative height' bmse001330 1 10 . 7.068888 . 'relative height' bmse001330 1 11 . 6.428023 . 'relative height' bmse001330 1 12 . 4.352467 . 'relative height' bmse001330 1 13 . 8.71964 . 'relative height' bmse001330 1 14 . 7.978173 . 'relative height' bmse001330 1 15 . 3.841468 . 'relative height' bmse001330 1 16 . 2.660946 . 'relative height' bmse001330 1 17 . 8.129799 . 'relative height' bmse001330 1 18 . 8.325556 . 'relative height' bmse001330 1 19 . 3.825179 . 'relative height' bmse001330 1 20 . 6.328131 . 'relative height' bmse001330 1 21 . 7.417004 . 'relative height' bmse001330 1 22 . 3.21888 . 'relative height' bmse001330 1 23 . 4.024772 . 'relative height' bmse001330 1 24 . 2.985426 . 'relative height' bmse001330 1 25 . 3.090413 . 'relative height' bmse001330 1 26 . 12.18242 . 'relative height' bmse001330 1 27 . 4.327461 . 'relative height' bmse001330 1 28 . 8.591717 . 'relative height' bmse001330 1 29 . 3.067803 . 'relative height' bmse001330 1 30 . 5.724935 . 'relative height' bmse001330 1 31 . 5.49653 . 'relative height' bmse001330 1 32 . 5.723994 . 'relative height' bmse001330 1 33 . 5.470601 . 'relative height' bmse001330 1 34 . 6.181734 . 'relative height' bmse001330 1 35 . 2.125227 . 'relative height' bmse001330 1 36 . 1.802918 . 'relative height' bmse001330 1 37 . 2.337993 . 'relative height' bmse001330 1 38 . 3.671886 . 'relative height' bmse001330 1 39 . 3.216759 . 'relative height' bmse001330 1 40 . 2.929827 . 'relative height' bmse001330 1 41 . 4.376347 . 'relative height' bmse001330 1 42 . 3.874684 . 'relative height' bmse001330 1 43 . 4.950631 . 'relative height' bmse001330 1 44 . 5.1866 . 'relative height' bmse001330 1 45 . 4.162656 . 'relative height' bmse001330 1 46 . 3.464112 . 'relative height' bmse001330 1 47 . 2.094252 . 'relative height' bmse001330 1 48 . 3.665471 . 'relative height' bmse001330 1 49 . 4.75875 . 'relative height' bmse001330 1 50 . 4.093103 . 'relative height' bmse001330 1 51 . 5.137292 . 'relative height' bmse001330 1 52 . 2.829029 . 'relative height' bmse001330 1 53 . 2.880106 . 'relative height' bmse001330 1 54 . 9.579933 . 'relative height' bmse001330 1 55 . 15.0 . 'relative height' bmse001330 1 56 . 10.42538 . 'relative height' bmse001330 1 57 . 14.32538 . 'relative height' bmse001330 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 5.440971 . . . . . . . . . . . bmse001330 1 2 . 1 5.433008 . . . . . . . . . . . bmse001330 1 3 . 1 5.383821 . . . . . . . . . . . bmse001330 1 4 . 1 5.375843 . . . . . . . . . . . bmse001330 1 5 . 1 5.182516 . . . . . . . . . . . bmse001330 1 6 . 1 5.174963 . . . . . . . . . . . bmse001330 1 7 . 1 4.656146 . . . . . . . . . . . bmse001330 1 8 . 1 4.640074 . . . . . . . . . . . bmse001330 1 9 . 1 4.43339 . . . . . . . . . . . bmse001330 1 10 . 1 4.417848 . . . . . . . . . . . bmse001330 1 11 . 1 3.971159 . . . . . . . . . . . bmse001330 1 12 . 1 3.966409 . . . . . . . . . . . bmse001330 1 13 . 1 3.950466 . . . . . . . . . . . bmse001330 1 14 . 1 3.946448 . . . . . . . . . . . bmse001330 1 15 . 1 3.936115 . . . . . . . . . . . bmse001330 1 16 . 1 3.917192 . . . . . . . . . . . bmse001330 1 17 . 1 3.8983 . . . . . . . . . . . bmse001330 1 18 . 1 3.891465 . . . . . . . . . . . bmse001330 1 19 . 1 3.878993 . . . . . . . . . . . bmse001330 1 20 . 1 3.873585 . . . . . . . . . . . bmse001330 1 21 . 1 3.867225 . . . . . . . . . . . bmse001330 1 22 . 1 3.852889 . . . . . . . . . . . bmse001330 1 23 . 1 3.848098 . . . . . . . . . . . bmse001330 1 24 . 1 3.830636 . . . . . . . . . . . bmse001330 1 25 . 1 3.821024 . . . . . . . . . . . bmse001330 1 26 . 1 3.796756 . . . . . . . . . . . bmse001330 1 27 . 1 3.782163 . . . . . . . . . . . bmse001330 1 28 . 1 3.769538 . . . . . . . . . . . bmse001330 1 29 . 1 3.76353 . . . . . . . . . . . bmse001330 1 30 . 1 3.750914 . . . . . . . . . . . bmse001330 1 31 . 1 3.745442 . . . . . . . . . . . bmse001330 1 32 . 1 3.730462 . . . . . . . . . . . bmse001330 1 33 . 1 3.723239 . . . . . . . . . . . bmse001330 1 34 . 1 3.71479 . . . . . . . . . . . bmse001330 1 35 . 1 3.699859 . . . . . . . . . . . bmse001330 1 36 . 1 3.691479 . . . . . . . . . . . bmse001330 1 37 . 1 3.662964 . . . . . . . . . . . bmse001330 1 38 . 1 3.659423 . . . . . . . . . . . bmse001330 1 39 . 1 3.652821 . . . . . . . . . . . bmse001330 1 40 . 1 3.643102 . . . . . . . . . . . bmse001330 1 41 . 1 3.639735 . . . . . . . . . . . bmse001330 1 42 . 1 3.633028 . . . . . . . . . . . bmse001330 1 43 . 1 3.593633 . . . . . . . . . . . bmse001330 1 44 . 1 3.58696 . . . . . . . . . . . bmse001330 1 45 . 1 3.578343 . . . . . . . . . . . bmse001330 1 46 . 1 3.573126 . . . . . . . . . . . bmse001330 1 47 . 1 3.496022 . . . . . . . . . . . bmse001330 1 48 . 1 3.488441 . . . . . . . . . . . bmse001330 1 49 . 1 3.482133 . . . . . . . . . . . bmse001330 1 50 . 1 3.47296 . . . . . . . . . . . bmse001330 1 51 . 1 3.466224 . . . . . . . . . . . bmse001330 1 52 . 1 3.453126 . . . . . . . . . . . bmse001330 1 53 . 1 3.447877 . . . . . . . . . . . bmse001330 1 54 . 1 1.188028 . . . . . . . . . . . bmse001330 1 55 . 1 1.182762 . . . . . . . . . . . bmse001330 1 56 . 1 1.174859 . . . . . . . . . . . bmse001330 1 57 . 1 1.16951 . . . . . . . . . . . bmse001330 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 bmse001330 _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 . . . . . . bmse001330 10 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001330 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 . . bmse001330 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 21 . . . bmse001330 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 21 . 16134.24267578125 . 'relative height' bmse001330 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 21 . 1 91.65348303130655 . . . . . . . . . . . bmse001330 10 21 . 2 4.898319294942207 . . . . . . . . . . . bmse001330 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 bmse001330 _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 . . . . . . bmse001330 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 . . bmse001330 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 . . . bmse001330 2 2 . . . bmse001330 2 3 . . . bmse001330 2 4 . . . bmse001330 2 5 . . . bmse001330 2 6 . . . bmse001330 2 7 . . . bmse001330 2 8 . . . bmse001330 2 9 . . . bmse001330 2 10 . . . bmse001330 2 11 . . . bmse001330 2 12 . . . bmse001330 2 13 . . . bmse001330 2 14 . . . bmse001330 2 15 . . . bmse001330 2 16 . . . bmse001330 2 17 . . . bmse001330 2 18 . . . bmse001330 2 19 . . . bmse001330 2 20 . . . bmse001330 2 21 . . . bmse001330 2 22 . . . bmse001330 2 23 . . . bmse001330 2 24 . . . bmse001330 2 25 . . . bmse001330 2 26 . . . bmse001330 2 27 . . . bmse001330 2 28 . . . bmse001330 2 29 . . . bmse001330 2 30 . . . bmse001330 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 . 7.856035 . 'relative height' bmse001330 2 2 . 9.303736 . 'relative height' bmse001330 2 3 . 6.185643 . 'relative height' bmse001330 2 4 . 8.183895 . 'relative height' bmse001330 2 5 . 8.883443 . 'relative height' bmse001330 2 6 . 6.246501 . 'relative height' bmse001330 2 7 . 7.8205 . 'relative height' bmse001330 2 8 . 9.096315 . 'relative height' bmse001330 2 9 . 8.812975 . 'relative height' bmse001330 2 10 . 15.0 . 'relative height' bmse001330 2 11 . 6.268426 . 'relative height' bmse001330 2 12 . 13.92053 . 'relative height' bmse001330 2 13 . 6.512 . 'relative height' bmse001330 2 14 . 9.734584 . 'relative height' bmse001330 2 15 . 8.557002 . 'relative height' bmse001330 2 16 . 9.773467 . 'relative height' bmse001330 2 17 . 11.00022 . 'relative height' bmse001330 2 18 . 6.592933 . 'relative height' bmse001330 2 19 . 6.455974 . 'relative height' bmse001330 2 20 . 8.281336 . 'relative height' bmse001330 2 21 . 9.640598 . 'relative height' bmse001330 2 22 . 7.340682 . 'relative height' bmse001330 2 23 . 8.619706 . 'relative height' bmse001330 2 24 . 8.00702 . 'relative height' bmse001330 2 25 . 6.749148 . 'relative height' bmse001330 2 26 . 6.823203 . 'relative height' bmse001330 2 27 . 8.086348 . 'relative height' bmse001330 2 28 . 6.271385 . 'relative height' bmse001330 2 29 . 4.939571 . 'relative height' bmse001330 2 30 . 14.14229 . 'relative height' bmse001330 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 . 1 104.547951 . . . . . . . . . . . bmse001330 2 2 . 1 104.526802 . . . . . . . . . . . bmse001330 2 3 . 1 101.243919 . . . . . . . . . . . bmse001330 2 4 . 1 101.112274 . . . . . . . . . . . bmse001330 2 5 . 1 98.559937 . . . . . . . . . . . bmse001330 2 6 . 1 94.824913 . . . . . . . . . . . bmse001330 2 7 . 1 79.732101 . . . . . . . . . . . bmse001330 2 8 . 1 78.255379 . . . . . . . . . . . bmse001330 2 9 . 1 78.105293 . . . . . . . . . . . bmse001330 2 10 . 1 77.693832 . . . . . . . . . . . bmse001330 2 11 . 1 77.425934 . . . . . . . . . . . bmse001330 2 12 . 1 75.411995 . . . . . . . . . . . bmse001330 2 13 . 1 75.345039 . . . . . . . . . . . bmse001330 2 14 . 1 75.134117 . . . . . . . . . . . bmse001330 2 15 . 1 74.710091 . . . . . . . . . . . bmse001330 2 16 . 1 74.69693 . . . . . . . . . . . bmse001330 2 17 . 1 73.887253 . . . . . . . . . . . bmse001330 2 18 . 1 73.640678 . . . . . . . . . . . bmse001330 2 19 . 1 72.006165 . . . . . . . . . . . bmse001330 2 20 . 1 71.953377 . . . . . . . . . . . bmse001330 2 21 . 1 71.056511 . . . . . . . . . . . bmse001330 2 22 . 1 70.789459 . . . . . . . . . . . bmse001330 2 23 . 1 70.754021 . . . . . . . . . . . bmse001330 2 24 . 1 69.245522 . . . . . . . . . . . bmse001330 2 25 . 1 69.206238 . . . . . . . . . . . bmse001330 2 26 . 1 64.27137 . . . . . . . . . . . bmse001330 2 27 . 1 64.239433 . . . . . . . . . . . bmse001330 2 28 . 1 62.495544 . . . . . . . . . . . bmse001330 2 29 . 1 62.409588 . . . . . . . . . . . bmse001330 2 30 . 1 17.986891 . . . . . . . . . . . bmse001330 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 . . . . 18 104.547951 1 . 1 1 1 BMET001330 C18 . . . bmse001330 2 3 1 . . . . 17 101.243919 1 . 1 1 1 BMET001330 C17 . . . bmse001330 2 5 1 . . . . 16 98.559937 1 . 1 1 1 BMET001330 C16 . . . bmse001330 2 24 1 . . . . 4 69.245522 1 . 1 1 1 BMET001330 C4 . . . bmse001330 2 30 1 . . . . 1 17.986891 1 . 1 1 1 BMET001330 C1 . . . bmse001330 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 bmse001330 _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 . . . . . . bmse001330 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 . . bmse001330 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 . . . bmse001330 3 2 . . . bmse001330 3 3 . . . bmse001330 3 4 . . . bmse001330 3 5 . . . bmse001330 3 6 . . . bmse001330 3 7 . . . bmse001330 3 8 . . . bmse001330 3 9 . . . bmse001330 3 10 . . . bmse001330 3 11 . . . bmse001330 3 12 . . . bmse001330 3 13 . . . bmse001330 3 14 . . . bmse001330 3 15 . . . bmse001330 3 16 . . . bmse001330 3 17 . . . bmse001330 3 18 . . . bmse001330 3 19 . . . bmse001330 3 20 . . . bmse001330 3 21 . . . bmse001330 3 22 . . . bmse001330 3 23 . . . bmse001330 3 24 . . . bmse001330 3 25 . . . bmse001330 3 26 . . . bmse001330 3 27 . . . bmse001330 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 . 7.702063 . 'relative height' bmse001330 3 2 . 9.561342 . 'relative height' bmse001330 3 3 . 6.575594 . 'relative height' bmse001330 3 4 . 8.550797 . 'relative height' bmse001330 3 5 . 8.952604 . 'relative height' bmse001330 3 6 . 6.684329 . 'relative height' bmse001330 3 7 . 8.176331 . 'relative height' bmse001330 3 8 . 9.310434 . 'relative height' bmse001330 3 9 . 8.668997 . 'relative height' bmse001330 3 10 . 15.0 . 'relative height' bmse001330 3 11 . 6.258416 . 'relative height' bmse001330 3 12 . 14.51531 . 'relative height' bmse001330 3 13 . 6.318877 . 'relative height' bmse001330 3 14 . 10.20998 . 'relative height' bmse001330 3 15 . 9.073427 . 'relative height' bmse001330 3 16 . 9.43415 . 'relative height' bmse001330 3 17 . 9.999129 . 'relative height' bmse001330 3 18 . 9.786298 . 'relative height' bmse001330 3 19 . 6.261281 . 'relative height' bmse001330 3 20 . 6.515358 . 'relative height' bmse001330 3 21 . 8.643321 . 'relative height' bmse001330 3 22 . 8.607072 . 'relative height' bmse001330 3 23 . 10.66479 . 'relative height' bmse001330 3 24 . 7.608588 . 'relative height' bmse001330 3 25 . 9.125105 . 'relative height' bmse001330 3 26 . 8.707642 . 'relative height' bmse001330 3 27 . 7.071816 . 'relative height' bmse001330 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 . 1 104.55162 . . . . . . . . . . . bmse001330 3 2 . 1 104.530205 . . . . . . . . . . . bmse001330 3 3 . 1 101.245117 . . . . . . . . . . . bmse001330 3 4 . 1 101.114967 . . . . . . . . . . . bmse001330 3 5 . 1 98.562187 . . . . . . . . . . . bmse001330 3 6 . 1 94.827248 . . . . . . . . . . . bmse001330 3 7 . 1 79.732552 . . . . . . . . . . . bmse001330 3 8 . 1 78.25721 . . . . . . . . . . . bmse001330 3 9 . 1 78.109093 . . . . . . . . . . . bmse001330 3 10 . 1 77.697197 . . . . . . . . . . . bmse001330 3 11 . 1 77.426285 . . . . . . . . . . . bmse001330 3 12 . 1 75.414932 . . . . . . . . . . . bmse001330 3 13 . 1 75.345642 . . . . . . . . . . . bmse001330 3 14 . 1 75.134621 . . . . . . . . . . . bmse001330 3 15 . 1 75.122925 . . . . . . . . . . . bmse001330 3 16 . 1 74.713646 . . . . . . . . . . . bmse001330 3 17 . 1 74.69915 . . . . . . . . . . . bmse001330 3 18 . 1 73.891777 . . . . . . . . . . . bmse001330 3 19 . 1 73.642418 . . . . . . . . . . . bmse001330 3 20 . 1 72.009155 . . . . . . . . . . . bmse001330 3 21 . 1 71.955742 . . . . . . . . . . . bmse001330 3 22 . 1 71.073318 . . . . . . . . . . . bmse001330 3 23 . 1 71.059883 . . . . . . . . . . . bmse001330 3 24 . 1 70.791939 . . . . . . . . . . . bmse001330 3 25 . 1 70.756493 . . . . . . . . . . . bmse001330 3 26 . 1 69.249725 . . . . . . . . . . . bmse001330 3 27 . 1 69.210236 . . . . . . . . . . . bmse001330 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 bmse001330 _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 . . . . . . bmse001330 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 . . bmse001330 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 . . . bmse001330 4 2 . . . bmse001330 4 3 . . . bmse001330 4 4 . . . bmse001330 4 5 . . . bmse001330 4 6 . . . bmse001330 4 7 . . . bmse001330 4 8 . . . bmse001330 4 9 . . . bmse001330 4 10 . . . bmse001330 4 11 . . . bmse001330 4 12 . . . bmse001330 4 13 . . . bmse001330 4 14 . . . bmse001330 4 15 . . . bmse001330 4 16 . . . bmse001330 4 17 . . . bmse001330 4 18 . . . bmse001330 4 19 . . . bmse001330 4 20 . . . bmse001330 4 21 . . . bmse001330 4 22 . . . bmse001330 4 23 . . . bmse001330 4 24 . . . bmse001330 4 25 . . . bmse001330 4 26 . . . bmse001330 4 27 . . . bmse001330 4 28 . . . bmse001330 4 29 . . . bmse001330 4 30 . . . bmse001330 4 31 . . . bmse001330 4 32 . . . bmse001330 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 . 8.13883 . 'relative height' bmse001330 4 2 . 8.554108 . 'relative height' bmse001330 4 3 . 7.477341 . 'relative height' bmse001330 4 4 . 9.230203 . 'relative height' bmse001330 4 5 . 9.848814 . 'relative height' bmse001330 4 6 . 7.878801 . 'relative height' bmse001330 4 7 . 8.536521 . 'relative height' bmse001330 4 8 . 11.18004 . 'relative height' bmse001330 4 9 . 7.819464 . 'relative height' bmse001330 4 10 . 14.45144 . 'relative height' bmse001330 4 11 . 7.189275 . 'relative height' bmse001330 4 12 . 14.11532 . 'relative height' bmse001330 4 13 . 7.009002 . 'relative height' bmse001330 4 14 . 9.775444 . 'relative height' bmse001330 4 15 . 8.706721 . 'relative height' bmse001330 4 16 . 9.27419 . 'relative height' bmse001330 4 17 . 9.324288 . 'relative height' bmse001330 4 18 . 9.353863 . 'relative height' bmse001330 4 19 . 6.015272 . 'relative height' bmse001330 4 20 . 6.153996 . 'relative height' bmse001330 4 21 . 10.11219 . 'relative height' bmse001330 4 22 . 6.900548 . 'relative height' bmse001330 4 23 . 11.23458 . 'relative height' bmse001330 4 24 . 8.034892 . 'relative height' bmse001330 4 25 . 10.45046 . 'relative height' bmse001330 4 26 . 7.818024 . 'relative height' bmse001330 4 27 . 7.674528 . 'relative height' bmse001330 4 28 . -8.094253 . 'relative height' bmse001330 4 29 . -10.50019 . 'relative height' bmse001330 4 30 . -7.828142 . 'relative height' bmse001330 4 31 . -7.409551 . 'relative height' bmse001330 4 32 . 15.0 . 'relative height' bmse001330 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 . 1 104.556206 . . . . . . . . . . . bmse001330 4 2 . 1 104.533638 . . . . . . . . . . . bmse001330 4 3 . 1 101.248123 . . . . . . . . . . . bmse001330 4 4 . 1 101.118042 . . . . . . . . . . . bmse001330 4 5 . 1 98.565895 . . . . . . . . . . . bmse001330 4 6 . 1 94.830383 . . . . . . . . . . . bmse001330 4 7 . 1 79.734833 . . . . . . . . . . . bmse001330 4 8 . 1 78.260078 . . . . . . . . . . . bmse001330 4 9 . 1 78.112045 . . . . . . . . . . . bmse001330 4 10 . 1 77.699539 . . . . . . . . . . . bmse001330 4 11 . 1 77.429153 . . . . . . . . . . . bmse001330 4 12 . 1 75.418076 . . . . . . . . . . . bmse001330 4 13 . 1 75.34816 . . . . . . . . . . . bmse001330 4 14 . 1 75.138206 . . . . . . . . . . . bmse001330 4 15 . 1 75.124146 . . . . . . . . . . . bmse001330 4 16 . 1 74.718277 . . . . . . . . . . . bmse001330 4 17 . 1 74.699448 . . . . . . . . . . . bmse001330 4 18 . 1 73.889618 . . . . . . . . . . . bmse001330 4 19 . 1 73.644478 . . . . . . . . . . . bmse001330 4 20 . 1 72.01133 . . . . . . . . . . . bmse001330 4 21 . 1 71.95858 . . . . . . . . . . . bmse001330 4 22 . 1 71.079613 . . . . . . . . . . . bmse001330 4 23 . 1 71.062057 . . . . . . . . . . . bmse001330 4 24 . 1 70.794846 . . . . . . . . . . . bmse001330 4 25 . 1 70.759048 . . . . . . . . . . . bmse001330 4 26 . 1 69.251175 . . . . . . . . . . . bmse001330 4 27 . 1 69.212479 . . . . . . . . . . . bmse001330 4 28 . 1 64.278252 . . . . . . . . . . . bmse001330 4 29 . 1 64.246536 . . . . . . . . . . . bmse001330 4 30 . 1 62.499931 . . . . . . . . . . . bmse001330 4 31 . 1 62.412834 . . . . . . . . . . . bmse001330 4 32 . 1 17.991913 . . . . . . . . . . . bmse001330 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 bmse001330 _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 . . . . . . bmse001330 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001330 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 . . bmse001330 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 . . . bmse001330 5 2 . . . bmse001330 5 3 . . . bmse001330 5 4 . . . bmse001330 5 5 . . . bmse001330 5 6 . . . bmse001330 5 7 . . . bmse001330 5 8 . . . bmse001330 5 9 . . . bmse001330 5 10 . . . bmse001330 5 11 . . . bmse001330 5 12 . . . bmse001330 5 13 . . . bmse001330 5 14 . . . bmse001330 5 15 . . . bmse001330 5 16 . . . bmse001330 5 17 . . . bmse001330 5 18 . . . bmse001330 5 19 . . . bmse001330 5 20 . . . bmse001330 5 21 . . . bmse001330 5 22 . . . bmse001330 5 23 . . . bmse001330 5 24 . . . bmse001330 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 . 56522.49951171875 . 'relative height' bmse001330 5 2 . 80764.56494140625 . 'relative height' bmse001330 5 3 . 58601.69580078125 . 'relative height' bmse001330 5 4 . 53202.99169921875 . 'relative height' bmse001330 5 5 . 61817.04052734375 . 'relative height' bmse001330 5 6 . 47508.2763671875 . 'relative height' bmse001330 5 7 . 59230.41943359375 . 'relative height' bmse001330 5 8 . 102985.72802734375 . 'relative height' bmse001330 5 9 . 30843.3291015625 . 'relative height' bmse001330 5 10 . 81542.26513671875 . 'relative height' bmse001330 5 11 . 39848.56884765625 . 'relative height' bmse001330 5 12 . 81400.328125 . 'relative height' bmse001330 5 13 . 150449.47265625 . 'relative height' bmse001330 5 14 . 88793.25634765625 . 'relative height' bmse001330 5 15 . 35057.30859375 . 'relative height' bmse001330 5 16 . 75774.005859375 . 'relative height' bmse001330 5 17 . 127509.2353515625 . 'relative height' bmse001330 5 18 . 81088.4775390625 . 'relative height' bmse001330 5 19 . 97907.58740234375 . 'relative height' bmse001330 5 20 . 146543.09619140625 . 'relative height' bmse001330 5 21 . 53384.80126953125 . 'relative height' bmse001330 5 22 . 76016.67822265625 . 'relative height' bmse001330 5 23 . 62378.09326171875 . 'relative height' bmse001330 5 24 . 229655.42236328125 . 'relative height' bmse001330 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 . 1 104.47752193649072 . . . . . . . . . . . bmse001330 5 1 . 2 4.440953816318131 . . . . . . . . . . . bmse001330 5 2 . 1 101.12053926443298 . . . . . . . . . . . bmse001330 5 2 . 2 5.442932504128497 . . . . . . . . . . . bmse001330 5 3 . 1 101.15479418965806 . . . . . . . . . . . bmse001330 5 3 . 2 5.38534752207043 . . . . . . . . . . . bmse001330 5 4 . 1 98.55141987255206 . . . . . . . . . . . bmse001330 5 4 . 2 4.662080147421108 . . . . . . . . . . . bmse001330 5 5 . 1 94.85188794824354 . . . . . . . . . . . bmse001330 5 5 . 2 5.184951784508357 . . . . . . . . . . . bmse001330 5 6 . 1 79.70953054499263 . . . . . . . . . . . bmse001330 5 6 . 2 3.775370239729144 . . . . . . . . . . . bmse001330 5 7 . 1 78.23472865825708 . . . . . . . . . . . bmse001330 5 7 . 2 3.4695811354593573 . . . . . . . . . . . bmse001330 5 8 . 1 77.88358535189148 . . . . . . . . . . . bmse001330 5 8 . 2 3.591367272224814 . . . . . . . . . . . bmse001330 5 9 . 1 77.41539427673733 . . . . . . . . . . . bmse001330 5 9 . 2 3.939516771891281 . . . . . . . . . . . bmse001330 5 10 . 1 75.12125800848204 . . . . . . . . . . . bmse001330 5 10 . 2 3.654907865319834 . . . . . . . . . . . bmse001330 5 11 . 1 75.44899176108994 . . . . . . . . . . . bmse001330 5 11 . 2 3.7608088538115356 . . . . . . . . . . . bmse001330 5 12 . 1 75.3319439923014 . . . . . . . . . . . bmse001330 5 12 . 2 3.8667098423032367 . . . . . . . . . . . bmse001330 5 13 . 1 74.69988604084331 . . . . . . . . . . . bmse001330 5 13 . 2 3.793902912715192 . . . . . . . . . . . bmse001330 5 14 . 1 73.90396121308127 . . . . . . . . . . . bmse001330 5 14 . 2 3.4841425213769663 . . . . . . . . . . . bmse001330 5 15 . 1 73.52940835295796 . . . . . . . . . . . bmse001330 5 15 . 2 3.9580494448773287 . . . . . . . . . . . bmse001330 5 16 . 1 72.14824468125325 . . . . . . . . . . . bmse001330 5 16 . 2 3.9606969695896215 . . . . . . . . . . . bmse001330 5 17 . 1 71.11822431591413 . . . . . . . . . . . bmse001330 5 17 . 2 3.902451425919186 . . . . . . . . . . . bmse001330 5 18 . 1 70.81390011706394 . . . . . . . . . . . bmse001330 5 18 . 2 3.7978741997836307 . . . . . . . . . . . bmse001330 5 19 . 1 69.20762129693922 . . . . . . . . . . . bmse001330 5 19 . 2 4.840643086331149 . . . . . . . . . . . bmse001330 5 20 . 1 64.2881009424984 . . . . . . . . . . . bmse001330 5 20 . 2 3.7373776500790115 . . . . . . . . . . . bmse001330 5 21 . 1 62.47446594576988 . . . . . . . . . . . bmse001330 5 21 . 2 3.819038807858726 . . . . . . . . . . . bmse001330 5 22 . 1 62.3577691448038 . . . . . . . . . . . bmse001330 5 22 . 2 3.8845436934822217 . . . . . . . . . . . bmse001330 5 23 . 1 62.48280143155317 . . . . . . . . . . . bmse001330 5 23 . 2 3.9677245006231687 . . . . . . . . . . . bmse001330 5 24 . 1 17.941040761187576 . . . . . . . . . . . bmse001330 5 24 . 2 1.1902609564193982 . . . . . . . . . . . bmse001330 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 bmse001330 _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 . . . . . . bmse001330 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 . . bmse001330 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 . . . bmse001330 6 2 . . . bmse001330 6 3 . . . bmse001330 6 4 . . . bmse001330 6 5 . . . bmse001330 6 6 . . . bmse001330 6 7 . . . bmse001330 6 8 . . . bmse001330 6 9 . . . bmse001330 6 10 . . . bmse001330 6 11 . . . bmse001330 6 12 . . . bmse001330 6 13 . . . bmse001330 6 14 . . . bmse001330 6 15 . . . bmse001330 6 16 . . . bmse001330 6 17 . . . bmse001330 6 18 . . . bmse001330 6 19 . . . bmse001330 6 20 . . . bmse001330 6 21 . . . bmse001330 6 22 . . . bmse001330 6 23 . . . bmse001330 6 24 . . . bmse001330 6 25 . . . bmse001330 6 26 . . . bmse001330 6 27 . . . bmse001330 6 28 . . . bmse001330 6 29 . . . bmse001330 6 30 . . . bmse001330 6 31 . . . bmse001330 6 32 . . . bmse001330 6 33 . . . bmse001330 6 34 . . . bmse001330 6 35 . . . bmse001330 6 36 . . . bmse001330 6 37 . . . bmse001330 6 38 . . . bmse001330 6 39 . . . bmse001330 6 40 . . . bmse001330 6 41 . . . bmse001330 6 42 . . . bmse001330 6 43 . . . bmse001330 6 44 . . . bmse001330 6 45 . . . bmse001330 6 46 . . . bmse001330 6 47 . . . bmse001330 6 48 . . . bmse001330 6 49 . . . bmse001330 6 50 . . . bmse001330 6 51 . . . bmse001330 6 52 . . . bmse001330 6 53 . . . bmse001330 6 54 . . . bmse001330 6 55 . . . bmse001330 6 56 . . . bmse001330 6 57 . . . bmse001330 6 58 . . . bmse001330 6 59 . . . bmse001330 6 60 . . . bmse001330 6 61 . . . bmse001330 6 62 . . . bmse001330 6 63 . . . bmse001330 6 64 . . . bmse001330 6 65 . . . bmse001330 6 66 . . . bmse001330 6 67 . . . bmse001330 6 68 . . . bmse001330 6 69 . . . bmse001330 6 70 . . . bmse001330 6 71 . . . bmse001330 6 72 . . . bmse001330 6 73 . . . bmse001330 6 74 . . . bmse001330 6 75 . . . bmse001330 6 76 . . . bmse001330 6 77 . . . bmse001330 6 78 . . . bmse001330 6 79 . . . bmse001330 6 80 . . . bmse001330 6 81 . . . bmse001330 6 82 . . . bmse001330 6 83 . . . bmse001330 6 84 . . . bmse001330 6 85 . . . bmse001330 6 86 . . . bmse001330 6 87 . . . bmse001330 6 88 . . . bmse001330 6 89 . . . bmse001330 6 90 . . . bmse001330 6 91 . . . bmse001330 6 92 . . . bmse001330 6 93 . . . bmse001330 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 . 0.2133578 . 'relative height' bmse001330 6 2 . 0.2232741 . 'relative height' bmse001330 6 3 . 0.03205095 . 'relative height' bmse001330 6 4 . 0.03447435 . 'relative height' bmse001330 6 5 . 0.1462669 . 'relative height' bmse001330 6 6 . 0.173722 . 'relative height' bmse001330 6 7 . 0.2449487 . 'relative height' bmse001330 6 8 . 0.225399 . 'relative height' bmse001330 6 9 . 0.03467187 . 'relative height' bmse001330 6 10 . 0.03662965 . 'relative height' bmse001330 6 11 . 0.044989 . 'relative height' bmse001330 6 12 . 0.0534687 . 'relative height' bmse001330 6 13 . 0.1717739 . 'relative height' bmse001330 6 14 . 0.1688736 . 'relative height' bmse001330 6 15 . 0.02268919 . 'relative height' bmse001330 6 16 . 0.02326936 . 'relative height' bmse001330 6 17 . 0.06365366 . 'relative height' bmse001330 6 18 . 0.0924944 . 'relative height' bmse001330 6 19 . 0.09067078 . 'relative height' bmse001330 6 20 . 0.08055628 . 'relative height' bmse001330 6 21 . 0.08252381 . 'relative height' bmse001330 6 22 . 0.1057832 . 'relative height' bmse001330 6 23 . 0.09257089 . 'relative height' bmse001330 6 24 . 0.05432057 . 'relative height' bmse001330 6 25 . 0.05476988 . 'relative height' bmse001330 6 26 . 0.1225897 . 'relative height' bmse001330 6 27 . 0.132598 . 'relative height' bmse001330 6 28 . 0.2138048 . 'relative height' bmse001330 6 29 . 0.2204568 . 'relative height' bmse001330 6 30 . 0.06658072 . 'relative height' bmse001330 6 31 . 0.06256281 . 'relative height' bmse001330 6 32 . 0.2166862 . 'relative height' bmse001330 6 33 . 0.1916449 . 'relative height' bmse001330 6 34 . 0.3807556 . 'relative height' bmse001330 6 35 . 0.1807746 . 'relative height' bmse001330 6 36 . 0.192094 . 'relative height' bmse001330 6 37 . 0.02663785 . 'relative height' bmse001330 6 38 . 0.03203842 . 'relative height' bmse001330 6 39 . 0.03275399 . 'relative height' bmse001330 6 40 . 0.05605054 . 'relative height' bmse001330 6 41 . 0.04946498 . 'relative height' bmse001330 6 42 . 0.05165554 . 'relative height' bmse001330 6 43 . 0.04981632 . 'relative height' bmse001330 6 44 . 0.03643141 . 'relative height' bmse001330 6 45 . 0.08335295 . 'relative height' bmse001330 6 46 . 0.07705148 . 'relative height' bmse001330 6 47 . 0.2609273 . 'relative height' bmse001330 6 48 . 0.1884253 . 'relative height' bmse001330 6 49 . 0.1053648 . 'relative height' bmse001330 6 50 . 0.08419342 . 'relative height' bmse001330 6 51 . 0.056214 . 'relative height' bmse001330 6 52 . 0.1694615 . 'relative height' bmse001330 6 53 . 0.1329548 . 'relative height' bmse001330 6 54 . 0.1060888 . 'relative height' bmse001330 6 55 . 0.09709183 . 'relative height' bmse001330 6 56 . 0.08561728 . 'relative height' bmse001330 6 57 . 0.1142203 . 'relative height' bmse001330 6 58 . 0.0765595 . 'relative height' bmse001330 6 59 . 0.08701226 . 'relative height' bmse001330 6 60 . 0.08060241 . 'relative height' bmse001330 6 61 . 0.09035527 . 'relative height' bmse001330 6 62 . 0.1110176 . 'relative height' bmse001330 6 63 . 0.1365881 . 'relative height' bmse001330 6 64 . 0.2317386 . 'relative height' bmse001330 6 65 . 0.2214716 . 'relative height' bmse001330 6 66 . 0.1372407 . 'relative height' bmse001330 6 67 . 0.2015554 . 'relative height' bmse001330 6 68 . 0.1077213 . 'relative height' bmse001330 6 69 . 0.07365986 . 'relative height' bmse001330 6 70 . 0.05026764 . 'relative height' bmse001330 6 71 . 0.1413854 . 'relative height' bmse001330 6 72 . 0.1713068 . 'relative height' bmse001330 6 73 . 0.1789712 . 'relative height' bmse001330 6 74 . 0.1737088 . 'relative height' bmse001330 6 75 . 0.2331645 . 'relative height' bmse001330 6 76 . 0.2469023 . 'relative height' bmse001330 6 77 . 0.2621997 . 'relative height' bmse001330 6 78 . 0.2329637 . 'relative height' bmse001330 6 79 . 0.1068635 . 'relative height' bmse001330 6 80 . 0.1021592 . 'relative height' bmse001330 6 81 . 0.1135728 . 'relative height' bmse001330 6 82 . 0.1138655 . 'relative height' bmse001330 6 83 . 0.09102482 . 'relative height' bmse001330 6 84 . 0.08633946 . 'relative height' bmse001330 6 85 . 0.09646938 . 'relative height' bmse001330 6 86 . 0.2214727 . 'relative height' bmse001330 6 87 . 0.3204116 . 'relative height' bmse001330 6 88 . 0.2454706 . 'relative height' bmse001330 6 89 . 0.1387357 . 'relative height' bmse001330 6 90 . 0.03294491 . 'relative height' bmse001330 6 91 . 0.1137988 . 'relative height' bmse001330 6 92 . 0.4958889 . 'relative height' bmse001330 6 93 . 0.5224281 . 'relative height' bmse001330 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 6.713886 . . . . . . . . . . . bmse001330 6 2 . 1 6.700876 . . . . . . . . . . . bmse001330 6 3 . 1 6.401882 . . . . . . . . . . . bmse001330 6 4 . 1 6.393974 . . . . . . . . . . . bmse001330 6 5 . 1 5.137437 . . . . . . . . . . . bmse001330 6 6 . 1 5.129654 . . . . . . . . . . . bmse001330 6 7 . 1 5.126227 . . . . . . . . . . . bmse001330 6 8 . 1 5.117305 . . . . . . . . . . . bmse001330 6 9 . 1 5.047942 . . . . . . . . . . . bmse001330 6 10 . 1 5.040409 . . . . . . . . . . . bmse001330 6 11 . 1 5.010775 . . . . . . . . . . . bmse001330 6 12 . 1 5.00264 . . . . . . . . . . . bmse001330 6 13 . 1 4.997716 . . . . . . . . . . . bmse001330 6 14 . 1 4.989589 . . . . . . . . . . . bmse001330 6 15 . 1 4.907211 . . . . . . . . . . . bmse001330 6 16 . 1 4.8263 . . . . . . . . . . . bmse001330 6 17 . 1 4.466347 . . . . . . . . . . . bmse001330 6 18 . 1 4.456193 . . . . . . . . . . . bmse001330 6 19 . 1 4.45349 . . . . . . . . . . . bmse001330 6 20 . 1 4.443567 . . . . . . . . . . . bmse001330 6 21 . 1 4.357013 . . . . . . . . . . . bmse001330 6 22 . 1 4.341671 . . . . . . . . . . . bmse001330 6 23 . 1 4.328372 . . . . . . . . . . . bmse001330 6 24 . 1 4.314209 . . . . . . . . . . . bmse001330 6 25 . 1 4.300567 . . . . . . . . . . . bmse001330 6 26 . 1 4.280274 . . . . . . . . . . . bmse001330 6 27 . 1 4.265927 . . . . . . . . . . . bmse001330 6 28 . 1 4.2551 . . . . . . . . . . . bmse001330 6 29 . 1 4.24116 . . . . . . . . . . . bmse001330 6 30 . 1 4.22544 . . . . . . . . . . . bmse001330 6 31 . 1 4.212738 . . . . . . . . . . . bmse001330 6 32 . 1 4.199842 . . . . . . . . . . . bmse001330 6 33 . 1 4.195889 . . . . . . . . . . . bmse001330 6 34 . 1 4.187401 . . . . . . . . . . . bmse001330 6 35 . 1 4.124539 . . . . . . . . . . . bmse001330 6 36 . 1 4.115519 . . . . . . . . . . . bmse001330 6 37 . 1 3.779294 . . . . . . . . . . . bmse001330 6 38 . 1 3.772037 . . . . . . . . . . . bmse001330 6 39 . 1 3.76557 . . . . . . . . . . . bmse001330 6 40 . 1 3.755474 . . . . . . . . . . . bmse001330 6 41 . 1 3.748191 . . . . . . . . . . . bmse001330 6 42 . 1 3.741738 . . . . . . . . . . . bmse001330 6 43 . 1 3.734496 . . . . . . . . . . . bmse001330 6 44 . 1 3.703586 . . . . . . . . . . . bmse001330 6 45 . 1 3.667662 . . . . . . . . . . . bmse001330 6 46 . 1 3.661829 . . . . . . . . . . . bmse001330 6 47 . 1 3.641946 . . . . . . . . . . . bmse001330 6 48 . 1 3.63552 . . . . . . . . . . . bmse001330 6 49 . 1 3.622635 . . . . . . . . . . . bmse001330 6 50 . 1 3.590419 . . . . . . . . . . . bmse001330 6 51 . 1 3.585185 . . . . . . . . . . . bmse001330 6 52 . 1 3.571429 . . . . . . . . . . . bmse001330 6 53 . 1 3.552361 . . . . . . . . . . . bmse001330 6 54 . 1 3.543855 . . . . . . . . . . . bmse001330 6 55 . 1 3.536244 . . . . . . . . . . . bmse001330 6 56 . 1 3.529211 . . . . . . . . . . . bmse001330 6 57 . 1 3.522593 . . . . . . . . . . . bmse001330 6 58 . 1 3.508256 . . . . . . . . . . . bmse001330 6 59 . 1 3.494662 . . . . . . . . . . . bmse001330 6 60 . 1 3.487101 . . . . . . . . . . . bmse001330 6 61 . 1 3.480757 . . . . . . . . . . . bmse001330 6 62 . 1 3.473952 . . . . . . . . . . . bmse001330 6 63 . 1 3.460845 . . . . . . . . . . . bmse001330 6 64 . 1 3.452083 . . . . . . . . . . . bmse001330 6 65 . 1 3.433326 . . . . . . . . . . . bmse001330 6 66 . 1 3.426164 . . . . . . . . . . . bmse001330 6 67 . 1 3.415253 . . . . . . . . . . . bmse001330 6 68 . 1 3.405207 . . . . . . . . . . . bmse001330 6 69 . 1 3.394674 . . . . . . . . . . . bmse001330 6 70 . 1 3.382544 . . . . . . . . . . . bmse001330 6 71 . 1 3.285651 . . . . . . . . . . . bmse001330 6 72 . 1 3.26661 . . . . . . . . . . . bmse001330 6 73 . 1 3.258517 . . . . . . . . . . . bmse001330 6 74 . 1 3.252286 . . . . . . . . . . . bmse001330 6 75 . 1 3.244389 . . . . . . . . . . . bmse001330 6 76 . 1 3.233973 . . . . . . . . . . . bmse001330 6 77 . 1 3.223211 . . . . . . . . . . . bmse001330 6 78 . 1 3.20841 . . . . . . . . . . . bmse001330 6 79 . 1 3.175925 . . . . . . . . . . . bmse001330 6 80 . 1 3.167092 . . . . . . . . . . . bmse001330 6 81 . 1 3.159935 . . . . . . . . . . . bmse001330 6 82 . 1 3.151107 . . . . . . . . . . . bmse001330 6 83 . 1 3.142335 . . . . . . . . . . . bmse001330 6 84 . 1 3.133361 . . . . . . . . . . . bmse001330 6 85 . 1 2.511109 . . . . . . . . . . . bmse001330 6 86 . 1 2.507558 . . . . . . . . . . . bmse001330 6 87 . 1 2.503913 . . . . . . . . . . . bmse001330 6 88 . 1 2.500325 . . . . . . . . . . . bmse001330 6 89 . 1 2.496723 . . . . . . . . . . . bmse001330 6 90 . 1 2.031022 . . . . . . . . . . . bmse001330 6 91 . 1 1.233515 . . . . . . . . . . . bmse001330 6 92 . 1 1.000925 . . . . . . . . . . . bmse001330 6 93 . 1 0.987929 . . . . . . . . . . . bmse001330 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 bmse001330 _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 . . . . . . bmse001330 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 . . bmse001330 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 . . . bmse001330 7 2 . . . bmse001330 7 3 . . . bmse001330 7 4 . . . bmse001330 7 5 . . . bmse001330 7 6 . . . bmse001330 7 7 . . . bmse001330 7 8 . . . bmse001330 7 9 . . . bmse001330 7 10 . . . bmse001330 7 11 . . . bmse001330 7 12 . . . bmse001330 7 13 . . . bmse001330 7 14 . . . bmse001330 7 15 . . . bmse001330 7 16 . . . bmse001330 7 17 . . . bmse001330 7 18 . . . bmse001330 7 19 . . . bmse001330 7 20 . . . bmse001330 7 21 . . . bmse001330 7 22 . . . bmse001330 7 23 . . . bmse001330 7 24 . . . bmse001330 7 25 . . . bmse001330 7 26 . . . bmse001330 7 27 . . . bmse001330 7 28 . . . bmse001330 7 29 . . . bmse001330 7 30 . . . bmse001330 7 31 . . . bmse001330 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 . 0.0249791 . 'relative height' bmse001330 7 2 . 0.09674438 . 'relative height' bmse001330 7 3 . 0.0247934 . 'relative height' bmse001330 7 4 . 0.1050958 . 'relative height' bmse001330 7 5 . 0.1044118 . 'relative height' bmse001330 7 6 . 0.02139986 . 'relative height' bmse001330 7 7 . 0.09949461 . 'relative height' bmse001330 7 8 . 0.02282322 . 'relative height' bmse001330 7 9 . 0.1061144 . 'relative height' bmse001330 7 10 . 0.09657162 . 'relative height' bmse001330 7 11 . 0.1041067 . 'relative height' bmse001330 7 12 . 0.02538398 . 'relative height' bmse001330 7 13 . 0.1180373 . 'relative height' bmse001330 7 14 . 0.1242264 . 'relative height' bmse001330 7 15 . 0.02934385 . 'relative height' bmse001330 7 16 . 0.1077073 . 'relative height' bmse001330 7 17 . 0.02607585 . 'relative height' bmse001330 7 18 . 0.1059519 . 'relative height' bmse001330 7 19 . 0.02584402 . 'relative height' bmse001330 7 20 . 0.1028949 . 'relative height' bmse001330 7 21 . 0.006629901 . 'relative height' bmse001330 7 22 . 0.02331084 . 'relative height' bmse001330 7 23 . 0.1042153 . 'relative height' bmse001330 7 24 . 0.006228049 . 'relative height' bmse001330 7 25 . 0.09623382 . 'relative height' bmse001330 7 26 . 0.03632983 . 'relative height' bmse001330 7 27 . 0.09968299 . 'relative height' bmse001330 7 28 . 0.1183108 . 'relative height' bmse001330 7 29 . 0.03707967 . 'relative height' bmse001330 7 30 . 0.0732036 . 'relative height' bmse001330 7 31 . 0.1868816 . 'relative height' bmse001330 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 . 1 102.306229 . . . . . . . . . . . bmse001330 7 2 . 1 102.192574 . . . . . . . . . . . bmse001330 7 3 . 1 99.363075 . . . . . . . . . . . bmse001330 7 4 . 1 99.140953 . . . . . . . . . . . bmse001330 7 5 . 1 96.485901 . . . . . . . . . . . bmse001330 7 6 . 1 91.911285 . . . . . . . . . . . bmse001330 7 7 . 1 79.028252 . . . . . . . . . . . bmse001330 7 8 . 1 76.326042 . . . . . . . . . . . bmse001330 7 9 . 1 76.098289 . . . . . . . . . . . bmse001330 7 10 . 1 75.616096 . . . . . . . . . . . bmse001330 7 11 . 1 74.717705 . . . . . . . . . . . bmse001330 7 12 . 1 73.611534 . . . . . . . . . . . bmse001330 7 13 . 1 73.448456 . . . . . . . . . . . bmse001330 7 14 . 1 73.380386 . . . . . . . . . . . bmse001330 7 15 . 1 71.897972 . . . . . . . . . . . bmse001330 7 16 . 1 71.85405 . . . . . . . . . . . bmse001330 7 17 . 1 71.022324 . . . . . . . . . . . bmse001330 7 18 . 1 70.950699 . . . . . . . . . . . bmse001330 7 19 . 1 69.54705 . . . . . . . . . . . bmse001330 7 20 . 1 69.458206 . . . . . . . . . . . bmse001330 7 21 . 1 69.290939 . . . . . . . . . . . bmse001330 7 22 . 1 68.914001 . . . . . . . . . . . bmse001330 7 23 . 1 68.82151 . . . . . . . . . . . bmse001330 7 24 . 1 68.138451 . . . . . . . . . . . bmse001330 7 25 . 1 67.422256 . . . . . . . . . . . bmse001330 7 26 . 1 67.381889 . . . . . . . . . . . bmse001330 7 27 . 1 65.494995 . . . . . . . . . . . bmse001330 7 28 . 1 59.820629 . . . . . . . . . . . bmse001330 7 29 . 1 59.76849 . . . . . . . . . . . bmse001330 7 30 . 1 59.448513 . . . . . . . . . . . bmse001330 7 31 . 1 16.600239 . . . . . . . . . . . bmse001330 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 . . . . 18 102.306229 1 . 1 1 1 BMET001330 C18 . . . bmse001330 7 3 1 . . . . 17 99.363075 1 . 1 1 1 BMET001330 C17 . . . bmse001330 7 5 1 . . . . 16 96.485901 1 . 1 1 1 BMET001330 C16 . . . bmse001330 7 27 1 . . . . 4 65.494995 1 . 1 1 1 BMET001330 C4 . . . bmse001330 7 31 1 . . . . 1 16.600239 1 . 1 1 1 BMET001330 C1 . . . bmse001330 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 bmse001330 _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 . . . . . . bmse001330 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 . . bmse001330 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 . . . bmse001330 8 2 . . . bmse001330 8 3 . . . bmse001330 8 4 . . . bmse001330 8 5 . . . bmse001330 8 6 . . . bmse001330 8 7 . . . bmse001330 8 8 . . . bmse001330 8 9 . . . bmse001330 8 10 . . . bmse001330 8 11 . . . bmse001330 8 12 . . . bmse001330 8 13 . . . bmse001330 8 14 . . . bmse001330 8 15 . . . bmse001330 8 16 . . . bmse001330 8 17 . . . bmse001330 8 18 . . . bmse001330 8 19 . . . bmse001330 8 20 . . . bmse001330 8 21 . . . bmse001330 8 22 . . . bmse001330 8 23 . . . bmse001330 8 24 . . . bmse001330 8 25 . . . bmse001330 8 26 . . . bmse001330 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 . 3.056214 . 'relative height' bmse001330 8 2 . 12.3209 . 'relative height' bmse001330 8 3 . 2.948698 . 'relative height' bmse001330 8 4 . 12.16384 . 'relative height' bmse001330 8 5 . 12.63125 . 'relative height' bmse001330 8 6 . 2.762782 . 'relative height' bmse001330 8 7 . 11.0753 . 'relative height' bmse001330 8 8 . 2.772961 . 'relative height' bmse001330 8 9 . 13.12724 . 'relative height' bmse001330 8 10 . 12.66483 . 'relative height' bmse001330 8 11 . 13.55112 . 'relative height' bmse001330 8 12 . 4.537694 . 'relative height' bmse001330 8 13 . 3.570588 . 'relative height' bmse001330 8 14 . 14.20798 . 'relative height' bmse001330 8 15 . 15.0 . 'relative height' bmse001330 8 16 . 3.863046 . 'relative height' bmse001330 8 17 . 13.51109 . 'relative height' bmse001330 8 18 . 3.310523 . 'relative height' bmse001330 8 19 . 12.78869 . 'relative height' bmse001330 8 20 . 3.169027 . 'relative height' bmse001330 8 21 . 12.06662 . 'relative height' bmse001330 8 22 . 2.874294 . 'relative height' bmse001330 8 23 . 12.39422 . 'relative height' bmse001330 8 24 . 12.65333 . 'relative height' bmse001330 8 25 . 3.972546 . 'relative height' bmse001330 8 26 . 12.5884 . 'relative height' bmse001330 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 . 1 102.053497 . . . . . . . . . . . bmse001330 8 2 . 1 101.940224 . . . . . . . . . . . bmse001330 8 3 . 1 99.110672 . . . . . . . . . . . bmse001330 8 4 . 1 98.888641 . . . . . . . . . . . bmse001330 8 5 . 1 96.232681 . . . . . . . . . . . bmse001330 8 6 . 1 91.658295 . . . . . . . . . . . bmse001330 8 7 . 1 78.775803 . . . . . . . . . . . bmse001330 8 8 . 1 76.072754 . . . . . . . . . . . bmse001330 8 9 . 1 75.845818 . . . . . . . . . . . bmse001330 8 10 . 1 75.363152 . . . . . . . . . . . bmse001330 8 11 . 1 74.46534 . . . . . . . . . . . bmse001330 8 12 . 1 74.429916 . . . . . . . . . . . bmse001330 8 13 . 1 73.359573 . . . . . . . . . . . bmse001330 8 14 . 1 73.194893 . . . . . . . . . . . bmse001330 8 15 . 1 73.127594 . . . . . . . . . . . bmse001330 8 16 . 1 71.645752 . . . . . . . . . . . bmse001330 8 17 . 1 71.601631 . . . . . . . . . . . bmse001330 8 18 . 1 70.769951 . . . . . . . . . . . bmse001330 8 19 . 1 70.698296 . . . . . . . . . . . bmse001330 8 20 . 1 69.293732 . . . . . . . . . . . bmse001330 8 21 . 1 69.205315 . . . . . . . . . . . bmse001330 8 22 . 1 68.662064 . . . . . . . . . . . bmse001330 8 23 . 1 68.568764 . . . . . . . . . . . bmse001330 8 24 . 1 67.169296 . . . . . . . . . . . bmse001330 8 25 . 1 67.129562 . . . . . . . . . . . bmse001330 8 26 . 1 65.242661 . . . . . . . . . . . bmse001330 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 bmse001330 _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 . . . . . . bmse001330 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 . . bmse001330 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 . . . bmse001330 9 2 . . . bmse001330 9 3 . . . bmse001330 9 4 . . . bmse001330 9 5 . . . bmse001330 9 6 . . . bmse001330 9 7 . . . bmse001330 9 8 . . . bmse001330 9 9 . . . bmse001330 9 10 . . . bmse001330 9 11 . . . bmse001330 9 12 . . . bmse001330 9 13 . . . bmse001330 9 14 . . . bmse001330 9 15 . . . bmse001330 9 16 . . . bmse001330 9 17 . . . bmse001330 9 18 . . . bmse001330 9 19 . . . bmse001330 9 20 . . . bmse001330 9 21 . . . bmse001330 9 22 . . . bmse001330 9 23 . . . bmse001330 9 24 . . . bmse001330 9 25 . . . bmse001330 9 26 . . . bmse001330 9 27 . . . bmse001330 9 28 . . . bmse001330 9 29 . . . bmse001330 9 30 . . . bmse001330 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 . 1.655172 . 'relative height' bmse001330 9 2 . 7.805311 . 'relative height' bmse001330 9 3 . 1.940341 . 'relative height' bmse001330 9 4 . 7.294338 . 'relative height' bmse001330 9 5 . 8.129198 . 'relative height' bmse001330 9 6 . 1.763349 . 'relative height' bmse001330 9 7 . 6.712793 . 'relative height' bmse001330 9 8 . 1.422185 . 'relative height' bmse001330 9 9 . 8.453081 . 'relative height' bmse001330 9 10 . 8.179865 . 'relative height' bmse001330 9 11 . 8.468569 . 'relative height' bmse001330 9 12 . 2.511882 . 'relative height' bmse001330 9 13 . 2.180077 . 'relative height' bmse001330 9 14 . 8.825296 . 'relative height' bmse001330 9 15 . 9.18916 . 'relative height' bmse001330 9 16 . 2.13204 . 'relative height' bmse001330 9 17 . 8.161571 . 'relative height' bmse001330 9 18 . 1.778001 . 'relative height' bmse001330 9 19 . 7.417765 . 'relative height' bmse001330 9 20 . 1.680057 . 'relative height' bmse001330 9 21 . 8.050491 . 'relative height' bmse001330 9 22 . 1.736955 . 'relative height' bmse001330 9 23 . 7.698059 . 'relative height' bmse001330 9 24 . 7.721865 . 'relative height' bmse001330 9 25 . 2.460779 . 'relative height' bmse001330 9 26 . 7.296416 . 'relative height' bmse001330 9 27 . -10.41352 . 'relative height' bmse001330 9 28 . -3.239099 . 'relative height' bmse001330 9 29 . -7.514724 . 'relative height' bmse001330 9 30 . 15.0 . 'relative height' bmse001330 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 . 1 102.051186 . . . . . . . . . . . bmse001330 9 2 . 1 101.937828 . . . . . . . . . . . bmse001330 9 3 . 1 99.106941 . . . . . . . . . . . bmse001330 9 4 . 1 98.885956 . . . . . . . . . . . bmse001330 9 5 . 1 96.229744 . . . . . . . . . . . bmse001330 9 6 . 1 91.655441 . . . . . . . . . . . bmse001330 9 7 . 1 78.772354 . . . . . . . . . . . bmse001330 9 8 . 1 76.071205 . . . . . . . . . . . bmse001330 9 9 . 1 75.84317 . . . . . . . . . . . bmse001330 9 10 . 1 75.359932 . . . . . . . . . . . bmse001330 9 11 . 1 74.462578 . . . . . . . . . . . bmse001330 9 12 . 1 74.425499 . . . . . . . . . . . bmse001330 9 13 . 1 73.356514 . . . . . . . . . . . bmse001330 9 14 . 1 73.191887 . . . . . . . . . . . bmse001330 9 15 . 1 73.125107 . . . . . . . . . . . bmse001330 9 16 . 1 71.643127 . . . . . . . . . . . bmse001330 9 17 . 1 71.59861 . . . . . . . . . . . bmse001330 9 18 . 1 70.764824 . . . . . . . . . . . bmse001330 9 19 . 1 70.695946 . . . . . . . . . . . bmse001330 9 20 . 1 69.290436 . . . . . . . . . . . bmse001330 9 21 . 1 69.202553 . . . . . . . . . . . bmse001330 9 22 . 1 68.660057 . . . . . . . . . . . bmse001330 9 23 . 1 68.56591 . . . . . . . . . . . bmse001330 9 24 . 1 67.165764 . . . . . . . . . . . bmse001330 9 25 . 1 67.122559 . . . . . . . . . . . bmse001330 9 26 . 1 65.24012 . . . . . . . . . . . bmse001330 9 27 . 1 59.564358 . . . . . . . . . . . bmse001330 9 28 . 1 59.511826 . . . . . . . . . . . bmse001330 9 29 . 1 59.19239 . . . . . . . . . . . bmse001330 9 30 . 1 16.344788 . . . . . . . . . . . bmse001330 9 stop_ save_