data_bmse001328 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001328 _Entry.Title ; Lacto-N-fucopentaitolI ; _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/BMSE001328 _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 bmse001328 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. . . . bmse001328 2 Paulo Cobra P. F. . . bmse001328 3 John Markley J. L. . . bmse001328 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 bmse001328 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 bmse001328 spectral_peak_list 10 bmse001328 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 64 bmse001328 '1H chemical shifts' 78 bmse001328 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 . bmse001328 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 bmse001328_nom.svg SVG bmse001328_nom.svg . . 'molecule image with all atom labels' bmse001328 2 bmse001328.svg SVG bmse001328.svg . . 'molecule image' bmse001328 3 bmse001328.sdf SDF bmse001328.sdf . . 'molecule structure file' bmse001328 4 bmse001328.png PNG bmse001328.png . . 'molecule image' bmse001328 5 bmse001328.mol MOL bmse001328.mol . . 'molecule structure file' bmse001328 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse001328 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.12018/BMSE001328 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Lacto-N-fucopentaitolI ; _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. . . . bmse001328 1 2 Paulo Cobra P. F. . . bmse001328 1 3 John Markley J. L. . . bmse001328 1 stop_ save_ save_citation_pubmed _Citation.Sf_category citations _Citation.Sf_framecode citation_pubmed _Citation.Entry_ID bmse001328 _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. . . bmse001328 2 2 Tanya Barrett T. . . . bmse001328 2 3 Dennis Benson D. A. . . bmse001328 2 4 Stephen Bryant S. H. . . bmse001328 2 5 Kathi Canese K. . . . bmse001328 2 6 Vyacheslav Chetvenin V. . . . bmse001328 2 7 Deanna Church D. M. . . bmse001328 2 8 Michael DiCuccio M. . . . bmse001328 2 9 Ron Edgar R. . . . bmse001328 2 10 Scott Federhen S. . . . bmse001328 2 11 Lewis Geer L. Y. . . bmse001328 2 12 Yuri Kapustin Y. . . . bmse001328 2 13 Oleg Khovayko O. . . . bmse001328 2 14 David Landsman D. . . . bmse001328 2 15 David Lipman D. J. . . bmse001328 2 16 Thomas Madden T. L. . . bmse001328 2 17 Donna Maglott D. R. . . bmse001328 2 18 James Ostell J. . . . bmse001328 2 19 Vadim Miller V. . . . bmse001328 2 20 Kim Pruitt K. D. . . bmse001328 2 21 Gregory Schuler G. D. . . bmse001328 2 22 Edwin Sequeira E. . . . bmse001328 2 23 Steven Sherry S. T. . . bmse001328 2 24 Karl Sirotkin K. . . . bmse001328 2 25 Alexandre Souvorov A. . . . bmse001328 2 26 Grigory Starchenko G. . . . bmse001328 2 27 Roman Tatusov R. L. . . bmse001328 2 28 Tatiana Tatusova T. A. . . bmse001328 2 29 Lukas Wagner L. . . . bmse001328 2 30 Eugene Yaschenko E. . . . bmse001328 2 stop_ save_ save_citation_alatis _Citation.Sf_category citations _Citation.Sf_framecode citation_alatis _Citation.Entry_ID bmse001328 _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. . . . bmse001328 3 2 William Westler W. M. . . bmse001328 3 3 John Markley J. L. . . bmse001328 3 4 Hamid Eghbalnia H. R. . . bmse001328 3 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001328 _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 . bmse001328 4 2 M. Jofre M. F. . . bmse001328 4 3 James Ellinger J. J. . . bmse001328 4 4 William Westler W. M. . . bmse001328 4 5 John Markley J. L. . . bmse001328 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001328 _Assembly.ID 1 _Assembly.Name Lacto-N-fucopentaitolI _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 Lacto-N-fucopentaitolI 1 $entity_1 . . yes native no no . . . bmse001328 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 BMET001328 . C1 C . . . . . . . . . bmse001328 1 2 1 1 1 1 BMET001328 . C2 C . . . . . . . . . bmse001328 1 3 1 1 1 1 BMET001328 . C3 C . . . . . . . . . bmse001328 1 4 1 1 1 1 BMET001328 . C4 C . . . . . . . . . bmse001328 1 5 1 1 1 1 BMET001328 . C5 C . . . . . . . . . bmse001328 1 6 1 1 1 1 BMET001328 . C6 C . . . . . . . . . bmse001328 1 7 1 1 1 1 BMET001328 . C7 C . . . . . . . . . bmse001328 1 8 1 1 1 1 BMET001328 . C8 C . . . . . . . . . bmse001328 1 9 1 1 1 1 BMET001328 . C9 C . . . . . . . . . bmse001328 1 10 1 1 1 1 BMET001328 . C10 C . . . . . . . . . bmse001328 1 11 1 1 1 1 BMET001328 . C11 C . . . . . . . . . bmse001328 1 12 1 1 1 1 BMET001328 . C12 C . . . . . . . . . bmse001328 1 13 1 1 1 1 BMET001328 . C13 C . . . . . . . . . bmse001328 1 14 1 1 1 1 BMET001328 . C14 C . . . . . . . . . bmse001328 1 15 1 1 1 1 BMET001328 . C15 C . . . . . . . . . bmse001328 1 16 1 1 1 1 BMET001328 . C16 C . . . . . . . . . bmse001328 1 17 1 1 1 1 BMET001328 . C17 C . . . . . . . . . bmse001328 1 18 1 1 1 1 BMET001328 . C18 C . . . . . . . . . bmse001328 1 19 1 1 1 1 BMET001328 . C19 C . . . . . . . . . bmse001328 1 20 1 1 1 1 BMET001328 . C20 C . . . . . . . . . bmse001328 1 21 1 1 1 1 BMET001328 . C21 C . . . . . . . . . bmse001328 1 22 1 1 1 1 BMET001328 . C22 C . . . . . . . . . bmse001328 1 23 1 1 1 1 BMET001328 . C23 C . . . . . . . . . bmse001328 1 24 1 1 1 1 BMET001328 . C24 C . . . . . . . . . bmse001328 1 25 1 1 1 1 BMET001328 . C25 C . . . . . . . . . bmse001328 1 26 1 1 1 1 BMET001328 . C26 C . . . . . . . . . bmse001328 1 27 1 1 1 1 BMET001328 . C27 C . . . . . . . . . bmse001328 1 28 1 1 1 1 BMET001328 . C28 C . . . . . . . . . bmse001328 1 29 1 1 1 1 BMET001328 . C29 C . . . . . . . . . bmse001328 1 30 1 1 1 1 BMET001328 . C30 C . . . . . . . . . bmse001328 1 31 1 1 1 1 BMET001328 . C31 C . . . . . . . . . bmse001328 1 32 1 1 1 1 BMET001328 . C32 C . . . . . . . . . bmse001328 1 33 1 1 1 1 BMET001328 . N33 N . . . . . . . . . bmse001328 1 34 1 1 1 1 BMET001328 . O34 O . . . . . . . . . bmse001328 1 35 1 1 1 1 BMET001328 . O35 O . . . . . . . . . bmse001328 1 36 1 1 1 1 BMET001328 . O36 O . . . . . . . . . bmse001328 1 37 1 1 1 1 BMET001328 . O37 O . . . . . . . . . bmse001328 1 38 1 1 1 1 BMET001328 . O38 O . . . . . . . . . bmse001328 1 39 1 1 1 1 BMET001328 . O39 O . . . . . . . . . bmse001328 1 40 1 1 1 1 BMET001328 . O40 O . . . . . . . . . bmse001328 1 41 1 1 1 1 BMET001328 . O41 O . . . . . . . . . bmse001328 1 42 1 1 1 1 BMET001328 . O42 O . . . . . . . . . bmse001328 1 43 1 1 1 1 BMET001328 . O43 O . . . . . . . . . bmse001328 1 44 1 1 1 1 BMET001328 . O44 O . . . . . . . . . bmse001328 1 45 1 1 1 1 BMET001328 . O45 O . . . . . . . . . bmse001328 1 46 1 1 1 1 BMET001328 . O46 O . . . . . . . . . bmse001328 1 47 1 1 1 1 BMET001328 . O47 O . . . . . . . . . bmse001328 1 48 1 1 1 1 BMET001328 . O48 O . . . . . . . . . bmse001328 1 49 1 1 1 1 BMET001328 . O49 O . . . . . . . . . bmse001328 1 50 1 1 1 1 BMET001328 . O50 O . . . . . . . . . bmse001328 1 51 1 1 1 1 BMET001328 . O51 O . . . . . . . . . bmse001328 1 52 1 1 1 1 BMET001328 . O52 O . . . . . . . . . bmse001328 1 53 1 1 1 1 BMET001328 . O53 O . . . . . . . . . bmse001328 1 54 1 1 1 1 BMET001328 . O54 O . . . . . . . . . bmse001328 1 55 1 1 1 1 BMET001328 . O55 O . . . . . . . . . bmse001328 1 56 1 1 1 1 BMET001328 . O56 O . . . . . . . . . bmse001328 1 57 1 1 1 1 BMET001328 . O57 O . . . . . . . . . bmse001328 1 58 1 1 1 1 BMET001328 . O58 O . . . . . . . . . bmse001328 1 59 1 1 1 1 BMET001328 . H59 H . . . . . . . . . bmse001328 1 60 1 1 1 1 BMET001328 . H60 H . . . . . . . . . bmse001328 1 61 1 1 1 1 BMET001328 . H61 H . . . . . . . . . bmse001328 1 62 1 1 1 1 BMET001328 . H62 H . . . . . . . . . bmse001328 1 63 1 1 1 1 BMET001328 . H63 H . . . . . . . . . bmse001328 1 64 1 1 1 1 BMET001328 . H64 H . . . . . . . . . bmse001328 1 65 1 1 1 1 BMET001328 . H65 H . . . . . . . . . bmse001328 1 66 1 1 1 1 BMET001328 . H66 H . . . . . . . . . bmse001328 1 67 1 1 1 1 BMET001328 . H67 H . . . . . . . . . bmse001328 1 68 1 1 1 1 BMET001328 . H68 H . . . . . . . . . bmse001328 1 69 1 1 1 1 BMET001328 . H69 H . . . . . . . . . bmse001328 1 70 1 1 1 1 BMET001328 . H70 H . . . . . . . . . bmse001328 1 71 1 1 1 1 BMET001328 . H71 H . . . . . . . . . bmse001328 1 72 1 1 1 1 BMET001328 . H72 H . . . . . . . . . bmse001328 1 73 1 1 1 1 BMET001328 . H73 H . . . . . . . . . bmse001328 1 74 1 1 1 1 BMET001328 . H74 H . . . . . . . . . bmse001328 1 75 1 1 1 1 BMET001328 . H75 H . . . . . . . . . bmse001328 1 76 1 1 1 1 BMET001328 . H76 H . . . . . . . . . bmse001328 1 77 1 1 1 1 BMET001328 . H77 H . . . . . . . . . bmse001328 1 78 1 1 1 1 BMET001328 . H78 H . . . . . . . . . bmse001328 1 79 1 1 1 1 BMET001328 . H79 H . . . . . . . . . bmse001328 1 80 1 1 1 1 BMET001328 . H80 H . . . . . . . . . bmse001328 1 81 1 1 1 1 BMET001328 . H81 H . . . . . . . . . bmse001328 1 82 1 1 1 1 BMET001328 . H82 H . . . . . . . . . bmse001328 1 83 1 1 1 1 BMET001328 . H83 H . . . . . . . . . bmse001328 1 84 1 1 1 1 BMET001328 . H84 H . . . . . . . . . bmse001328 1 85 1 1 1 1 BMET001328 . H85 H . . . . . . . . . bmse001328 1 86 1 1 1 1 BMET001328 . H86 H . . . . . . . . . bmse001328 1 87 1 1 1 1 BMET001328 . H87 H . . . . . . . . . bmse001328 1 88 1 1 1 1 BMET001328 . H88 H . . . . . . . . . bmse001328 1 89 1 1 1 1 BMET001328 . H89 H . . . . . . . . . bmse001328 1 90 1 1 1 1 BMET001328 . H90 H . . . . . . . . . bmse001328 1 91 1 1 1 1 BMET001328 . H91 H . . . . . . . . . bmse001328 1 92 1 1 1 1 BMET001328 . H92 H . . . . . . . . . bmse001328 1 93 1 1 1 1 BMET001328 . H93 H . . . . . . . . . bmse001328 1 94 1 1 1 1 BMET001328 . H94 H . . . . . . . . . bmse001328 1 95 1 1 1 1 BMET001328 . H95 H . . . . . . . . . bmse001328 1 96 1 1 1 1 BMET001328 . H96 H . . . . . . . . . bmse001328 1 97 1 1 1 1 BMET001328 . H97 H . . . . . . . . . bmse001328 1 98 1 1 1 1 BMET001328 . H98 H . . . . . . . . . bmse001328 1 99 1 1 1 1 BMET001328 . H99 H . . . . . . . . . bmse001328 1 100 1 1 1 1 BMET001328 . H100 H . . . . . . . . . bmse001328 1 101 1 1 1 1 BMET001328 . H101 H . . . . . . . . . bmse001328 1 102 1 1 1 1 BMET001328 . H102 H . . . . . . . . . bmse001328 1 103 1 1 1 1 BMET001328 . H103 H . . . . . . . . . bmse001328 1 104 1 1 1 1 BMET001328 . H104 H . . . . . . . . . bmse001328 1 105 1 1 1 1 BMET001328 . H105 H . . . . . . . . . bmse001328 1 106 1 1 1 1 BMET001328 . H106 H . . . . . . . . . bmse001328 1 107 1 1 1 1 BMET001328 . H107 H . . . . . . . . . bmse001328 1 108 1 1 1 1 BMET001328 . H108 H . . . . . . . . . bmse001328 1 109 1 1 1 1 BMET001328 . H109 H . . . . . . . . . bmse001328 1 110 1 1 1 1 BMET001328 . H110 H . . . . . . . . . bmse001328 1 111 1 1 1 1 BMET001328 . H111 H . . . . . . . . . bmse001328 1 112 1 1 1 1 BMET001328 . H112 H . . . . . . . . . bmse001328 1 113 1 1 1 1 BMET001328 . H113 H . . . . . . . . . bmse001328 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001328 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Lacto-N-fucopentaitolI _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 BMET001328 _Entity.Nonpolymer_comp_label $Lacto-N-fucopentaitolI _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 853.7708 _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 BMET001328 $Lacto-N-fucopentaitolI bmse001328 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 bmse001328 _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 . . . . . . . . . . . . . bmse001328 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 bmse001328 _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' . . . . . . . . . . . . . . . . bmse001328 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_Lacto-N-fucopentaitolI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode Lacto-N-fucopentaitolI _Chem_comp.Entry_ID bmse001328 _Chem_comp.ID BMET001328 _Chem_comp.Provenance BMRB _Chem_comp.Name Lacto-N-fucopentaitolI _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001328 _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 113 _Chem_comp.Number_atoms_nh 58 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-19(44)15(40)9(3-34)54-32(27)56-25-13(33-8(2)38)29(52-10(4-35)16(25)41)57-26-17(42)11(5-36)53-31(23(26)48)55-24-12(6-37)51-28(49)21(46)20(24)45/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32-/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 C32H55NO25 _Chem_comp.Formula_weight 853.7708 _Chem_comp.Formula_mono_iso_wt_nat 853.306316265 _Chem_comp.Formula_mono_iso_wt_13C 885.413671081 _Chem_comp.Formula_mono_iso_wt_15N 854.303351158 _Chem_comp.Formula_mono_iso_wt_13C_15N 886.410705974 _Chem_comp.Image_file_name bmse001328.svg _Chem_comp.Image_file_format SVG _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse001328.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 OL05676 _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 Lacto-N-fucopentaitolI name bmse001328 BMET001328 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 ; CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O ; SMILES RDKit 2017.09.3 bmse001328 BMET001328 ; CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O ; SMILES_CANONICAL RDKit 2017.09.3 bmse001328 BMET001328 ; CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O ; SMILES_ISOMERIC RDKit 2017.09.3 bmse001328 BMET001328 ; CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)CO)OC4C(C(OC(C4O)OC5C(OC(C(C5O)O)O)CO)CO)O)NC(=O)C)CO)O)O)O)O)O ; SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001328 BMET001328 ; C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)NC(=O)C)CO)O)O)O)O)O ; SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001328 BMET001328 FZIVHOUANIQOMU-UFYAFABYSA-N InChI_KEY OpenBabel 2.3.2 bmse001328 BMET001328 FZIVHOUANIQOMU-YIHIYSSUSA-N InChI_KEY PUBCHEM_IUPAC na bmse001328 BMET001328 ; InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-19(44)15(40)9(3-34)54-32(27)56-25-13(33-8(2)38)29(52-10(4-35)16(25)41)57-26-17(42)11(5-36)53-31(23(26)48)55-24-12(6-37)51-28(49)21(46)20(24)45/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32-/m0/s1 ; InChI ALATIS na bmse001328 BMET001328 ; OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)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](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)NC(=O)C ; SMILES OpenBabel 2.3.2 bmse001328 BMET001328 ; OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)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](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)NC(=O)C ; SMILES_CANONICAL OpenBabel 2.3.2 bmse001328 BMET001328 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide ; NAME PUBCHEM_IUPAC na bmse001328 BMET001328 ; N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide ; 'OPENEYE NAME' PUBCHEM_IUPAC na bmse001328 BMET001328 ; N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methylol-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methylol-tetrahydropyran-3-yl]acetamide ; 'TRADITIONAL NAME' PUBCHEM_IUPAC na bmse001328 BMET001328 ; N-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-4-oxanyl]oxy]-4-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide ; 'CAS NAME' PUBCHEM_IUPAC na bmse001328 BMET001328 ; N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-3-yl]ethanamide ; 'SYSTEMATIC NAME' PUBCHEM_IUPAC na bmse001328 BMET001328 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 . bmse001328 BMET001328 C2 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 2 . bmse001328 BMET001328 C3 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 3 . bmse001328 BMET001328 C4 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 4 . bmse001328 BMET001328 C5 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 5 . bmse001328 BMET001328 C6 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 6 . bmse001328 BMET001328 C7 . . . . C . . S 0 . . . . no . . . . . . . . . . . . . . 7 . bmse001328 BMET001328 C8 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 8 . bmse001328 BMET001328 C9 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 9 . bmse001328 BMET001328 C10 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 10 . bmse001328 BMET001328 C11 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 11 . bmse001328 BMET001328 C12 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 12 . bmse001328 BMET001328 C13 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 13 . bmse001328 BMET001328 C14 . . . . C . . S 0 . . . . no . . . . . . . . . . . . . . 14 . bmse001328 BMET001328 C15 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 15 . bmse001328 BMET001328 C16 . . . . C . . S 0 . . . . no . . . . . . . . . . . . . . 16 . bmse001328 BMET001328 C17 . . . . C . . S 0 . . . . no . . . . . . . . . . . . . . 17 . bmse001328 BMET001328 C18 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 18 . bmse001328 BMET001328 C19 . . . . C . . S 0 . . . . no . . . . . . . . . . . . . . 19 . bmse001328 BMET001328 C20 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 20 . bmse001328 BMET001328 C21 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 21 . bmse001328 BMET001328 C22 . . . . C . . S 0 . . . . no . . . . . . . . . . . . . . 22 . bmse001328 BMET001328 C23 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 23 . bmse001328 BMET001328 C24 . . . . C . . S 0 . . . . no . . . . . . . . . . . . . . 24 . bmse001328 BMET001328 C25 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 25 . bmse001328 BMET001328 C26 . . . . C . . S 0 . . . . no . . . . . . . . . . . . . . 26 . bmse001328 BMET001328 C27 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 27 . bmse001328 BMET001328 C28 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 28 . bmse001328 BMET001328 C29 . . . . C . . S 0 . . . . no . . . . . . . . . . . . . . 29 . bmse001328 BMET001328 C30 . . . . C . . S 0 . . . . no . . . . . . . . . . . . . . 30 . bmse001328 BMET001328 C31 . . . . C . . S 0 . . . . no . . . . . . . . . . . . . . 31 . bmse001328 BMET001328 C32 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 32 . bmse001328 BMET001328 N33 . . . . N . . N 0 . . . . no . . . . . . . . . . . . . . 33 . bmse001328 BMET001328 O34 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 34 . bmse001328 BMET001328 O35 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 35 . bmse001328 BMET001328 O36 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 36 . bmse001328 BMET001328 O37 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 37 . bmse001328 BMET001328 O38 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 38 . bmse001328 BMET001328 O39 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 39 . bmse001328 BMET001328 O40 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 40 . bmse001328 BMET001328 O41 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 41 . bmse001328 BMET001328 O42 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 42 . bmse001328 BMET001328 O43 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 43 . bmse001328 BMET001328 O44 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 44 . bmse001328 BMET001328 O45 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 45 . bmse001328 BMET001328 O46 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 46 . bmse001328 BMET001328 O47 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 47 . bmse001328 BMET001328 O48 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 48 . bmse001328 BMET001328 O49 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 49 . bmse001328 BMET001328 O50 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 50 . bmse001328 BMET001328 O51 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 51 . bmse001328 BMET001328 O52 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 52 . bmse001328 BMET001328 O53 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 53 . bmse001328 BMET001328 O54 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 54 . bmse001328 BMET001328 O55 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 55 . bmse001328 BMET001328 O56 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 56 . bmse001328 BMET001328 O57 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 57 . bmse001328 BMET001328 O58 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 58 . bmse001328 BMET001328 H59 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 59 . bmse001328 BMET001328 H60 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 60 . bmse001328 BMET001328 H61 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 61 . bmse001328 BMET001328 H62 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 62 . bmse001328 BMET001328 H63 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 63 . bmse001328 BMET001328 H64 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 64 . bmse001328 BMET001328 H65 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 65 . bmse001328 BMET001328 H66 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 66 . bmse001328 BMET001328 H67 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 67 . bmse001328 BMET001328 H68 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 68 . bmse001328 BMET001328 H69 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 69 . bmse001328 BMET001328 H70 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 70 . bmse001328 BMET001328 H71 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 71 . bmse001328 BMET001328 H72 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 72 . bmse001328 BMET001328 H73 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 73 . bmse001328 BMET001328 H74 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 74 . bmse001328 BMET001328 H75 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 75 . bmse001328 BMET001328 H76 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 76 . bmse001328 BMET001328 H77 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 77 . bmse001328 BMET001328 H78 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 78 . bmse001328 BMET001328 H79 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 79 . bmse001328 BMET001328 H80 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 80 . bmse001328 BMET001328 H81 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 81 . bmse001328 BMET001328 H82 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 82 . bmse001328 BMET001328 H83 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 83 . bmse001328 BMET001328 H84 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 84 . bmse001328 BMET001328 H85 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 85 . bmse001328 BMET001328 H86 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 86 . bmse001328 BMET001328 H87 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 87 . bmse001328 BMET001328 H88 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 88 . bmse001328 BMET001328 H89 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 89 . bmse001328 BMET001328 H90 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 90 . bmse001328 BMET001328 H91 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 91 . bmse001328 BMET001328 H92 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 92 . bmse001328 BMET001328 H93 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 93 . bmse001328 BMET001328 H94 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 94 . bmse001328 BMET001328 H95 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 95 . bmse001328 BMET001328 H96 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 96 . bmse001328 BMET001328 H97 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 97 . bmse001328 BMET001328 H98 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 98 . bmse001328 BMET001328 H99 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 99 . bmse001328 BMET001328 H100 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 100 . bmse001328 BMET001328 H101 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 101 . bmse001328 BMET001328 H102 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 102 . bmse001328 BMET001328 H103 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 103 . bmse001328 BMET001328 H104 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 104 . bmse001328 BMET001328 H105 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 105 . bmse001328 BMET001328 H106 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 106 . bmse001328 BMET001328 H107 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 107 . bmse001328 BMET001328 H108 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 108 . bmse001328 BMET001328 H109 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 109 . bmse001328 BMET001328 H110 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 110 . bmse001328 BMET001328 H111 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 111 . bmse001328 BMET001328 H112 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 112 . bmse001328 BMET001328 H113 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 113 . bmse001328 BMET001328 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 H59 no N 1 . bmse001328 BMET001328 2 covalent SING C1 H60 no N 2 . bmse001328 BMET001328 3 covalent SING C1 H61 no N 3 . bmse001328 BMET001328 4 covalent SING C2 H62 no N 4 . bmse001328 BMET001328 5 covalent SING C2 H63 no N 5 . bmse001328 BMET001328 6 covalent SING C2 H64 no N 6 . bmse001328 BMET001328 7 covalent SING C3 H65 no N 7 . bmse001328 BMET001328 8 covalent SING C3 H66 no N 8 . bmse001328 BMET001328 9 covalent SING C4 H67 no N 9 . bmse001328 BMET001328 10 covalent SING C4 H68 no N 10 . bmse001328 BMET001328 11 covalent SING C5 H69 no N 11 . bmse001328 BMET001328 12 covalent SING C5 H70 no N 12 . bmse001328 BMET001328 13 covalent SING C6 H71 no N 13 . bmse001328 BMET001328 14 covalent SING C6 H72 no N 14 . bmse001328 BMET001328 15 covalent SING C7 C1 no N 15 . bmse001328 BMET001328 16 covalent SING C7 H73 no N 16 . bmse001328 BMET001328 17 covalent SING C8 C2 no N 17 . bmse001328 BMET001328 18 covalent SING C9 C3 no N 18 . bmse001328 BMET001328 19 covalent SING C9 H74 no N 19 . bmse001328 BMET001328 20 covalent SING C10 C4 no N 20 . bmse001328 BMET001328 21 covalent SING C10 C16 no N 21 . bmse001328 BMET001328 22 covalent SING C10 H75 no N 22 . bmse001328 BMET001328 23 covalent SING C11 C5 no N 23 . bmse001328 BMET001328 24 covalent SING C11 C17 no N 24 . bmse001328 BMET001328 25 covalent SING C11 H76 no N 25 . bmse001328 BMET001328 26 covalent SING C12 C6 no N 26 . bmse001328 BMET001328 27 covalent SING C12 C24 no N 27 . bmse001328 BMET001328 28 covalent SING C12 H77 no N 28 . bmse001328 BMET001328 29 covalent SING C13 C29 no N 29 . bmse001328 BMET001328 30 covalent SING C13 N33 no N 30 . bmse001328 BMET001328 31 covalent SING C13 H78 no N 31 . bmse001328 BMET001328 32 covalent SING C14 C7 no N 32 . bmse001328 BMET001328 33 covalent SING C14 O39 no N 33 . bmse001328 BMET001328 34 covalent SING C14 H79 no N 34 . bmse001328 BMET001328 35 covalent SING C15 C9 no N 35 . bmse001328 BMET001328 36 covalent SING C15 O40 no N 36 . bmse001328 BMET001328 37 covalent SING C15 H80 no N 37 . bmse001328 BMET001328 38 covalent SING C16 C25 no N 38 . bmse001328 BMET001328 39 covalent SING C16 O41 no N 39 . bmse001328 BMET001328 40 covalent SING C16 H81 no N 40 . bmse001328 BMET001328 41 covalent SING C17 C26 no N 41 . bmse001328 BMET001328 42 covalent SING C17 O42 no N 42 . bmse001328 BMET001328 43 covalent SING C17 H82 no N 43 . bmse001328 BMET001328 44 covalent SING C18 C14 no N 44 . bmse001328 BMET001328 45 covalent SING C18 O43 no N 45 . bmse001328 BMET001328 46 covalent SING C18 H83 no N 46 . bmse001328 BMET001328 47 covalent SING C19 C15 no N 47 . bmse001328 BMET001328 48 covalent SING C19 O44 no N 48 . bmse001328 BMET001328 49 covalent SING C19 H84 no N 49 . bmse001328 BMET001328 50 covalent SING C20 C21 no N 50 . bmse001328 BMET001328 51 covalent SING C20 O45 no N 51 . bmse001328 BMET001328 52 covalent SING C20 H85 no N 52 . bmse001328 BMET001328 53 covalent SING C21 C28 no N 53 . bmse001328 BMET001328 54 covalent SING C21 O46 no N 54 . bmse001328 BMET001328 55 covalent SING C21 H86 no N 55 . bmse001328 BMET001328 56 covalent SING C22 C18 no N 56 . bmse001328 BMET001328 57 covalent SING C22 O47 no N 57 . bmse001328 BMET001328 58 covalent SING C22 H87 no N 58 . bmse001328 BMET001328 59 covalent SING C23 C31 no N 59 . bmse001328 BMET001328 60 covalent SING C23 O48 no N 60 . bmse001328 BMET001328 61 covalent SING C23 H88 no N 61 . bmse001328 BMET001328 62 covalent SING C24 C20 no N 62 . bmse001328 BMET001328 63 covalent SING C24 O55 no N 63 . bmse001328 BMET001328 64 covalent SING C24 H89 no N 64 . bmse001328 BMET001328 65 covalent SING C25 C13 no N 65 . bmse001328 BMET001328 66 covalent SING C25 O56 no N 66 . bmse001328 BMET001328 67 covalent SING C25 H90 no N 67 . bmse001328 BMET001328 68 covalent SING C26 C23 no N 68 . bmse001328 BMET001328 69 covalent SING C26 O57 no N 69 . bmse001328 BMET001328 70 covalent SING C26 H91 no N 70 . bmse001328 BMET001328 71 covalent SING C27 C19 no N 71 . bmse001328 BMET001328 72 covalent SING C27 O58 no N 72 . bmse001328 BMET001328 73 covalent SING C27 H92 no N 73 . bmse001328 BMET001328 74 covalent SING C28 H93 no N 74 . bmse001328 BMET001328 75 covalent SING C29 O57 no N 75 . bmse001328 BMET001328 76 covalent SING C29 H94 no N 76 . bmse001328 BMET001328 77 covalent SING C30 C22 no N 77 . bmse001328 BMET001328 78 covalent SING C30 O58 no N 78 . bmse001328 BMET001328 79 covalent SING C30 H95 no N 79 . bmse001328 BMET001328 80 covalent SING C31 O55 no N 80 . bmse001328 BMET001328 81 covalent SING C31 H96 no N 81 . bmse001328 BMET001328 82 covalent SING C32 C27 no N 82 . bmse001328 BMET001328 83 covalent SING C32 O56 no N 83 . bmse001328 BMET001328 84 covalent SING C32 H97 no N 84 . bmse001328 BMET001328 85 amide SING N33 C8 no N 85 . bmse001328 BMET001328 86 covalent SING N33 H98 no N 86 . bmse001328 BMET001328 87 covalent SING O34 C3 no N 87 . bmse001328 BMET001328 88 covalent SING O34 H99 no N 88 . bmse001328 BMET001328 89 covalent SING O35 C4 no N 89 . bmse001328 BMET001328 90 covalent SING O35 H100 no N 90 . bmse001328 BMET001328 91 covalent SING O36 C5 no N 91 . bmse001328 BMET001328 92 covalent SING O36 H101 no N 92 . bmse001328 BMET001328 93 covalent SING O37 C6 no N 93 . bmse001328 BMET001328 94 covalent SING O37 H102 no N 94 . bmse001328 BMET001328 95 carbonyl DOUB O38 C8 no N 95 . bmse001328 BMET001328 96 covalent SING O39 H103 no N 96 . bmse001328 BMET001328 97 covalent SING O40 H104 no N 97 . bmse001328 BMET001328 98 covalent SING O41 H105 no N 98 . bmse001328 BMET001328 99 covalent SING O42 H106 no N 99 . bmse001328 BMET001328 100 covalent SING O43 H107 no N 100 . bmse001328 BMET001328 101 covalent SING O44 H108 no N 101 . bmse001328 BMET001328 102 covalent SING O45 H109 no N 102 . bmse001328 BMET001328 103 covalent SING O46 H110 no N 103 . bmse001328 BMET001328 104 covalent SING O47 H111 no N 104 . bmse001328 BMET001328 105 covalent SING O48 H112 no N 105 . bmse001328 BMET001328 106 covalent SING O49 C28 no N 106 . bmse001328 BMET001328 107 covalent SING O49 H113 no N 107 . bmse001328 BMET001328 108 covalent SING O50 C7 no N 108 . bmse001328 BMET001328 109 covalent SING O50 C30 no N 109 . bmse001328 BMET001328 110 covalent SING O51 C12 no N 110 . bmse001328 BMET001328 111 covalent SING O51 C28 no N 111 . bmse001328 BMET001328 112 covalent SING O52 C10 no N 112 . bmse001328 BMET001328 113 covalent SING O52 C29 no N 113 . bmse001328 BMET001328 114 covalent SING O53 C11 no N 114 . bmse001328 BMET001328 115 covalent SING O53 C31 no N 115 . bmse001328 BMET001328 116 covalent SING O54 C9 no N 116 . bmse001328 BMET001328 117 covalent SING O54 C32 no N 117 . bmse001328 BMET001328 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 50909802 cid . . . 'same molecule' . bmse001328 BMET001328 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001328 _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 Lacto-N-fucopentaitolI 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 10 . . mg . Carbosynth Lacto-N-fucopentaitolI OL05676 bmse001328 1 2 D2O . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001328 1 3 DSS . 1 $assembly_1 1 $entity_1 . reference 0.01 . . mg/mL . . . . bmse001328 1 4 'sodium phosphate' . 1 $assembly_1 1 $entity_1 . buffer 50 . . mM . . . . bmse001328 1 5 'sodium azide' . 1 $assembly_1 1 $entity_1 . cytocide 500 . . uM . . . . bmse001328 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse001328 _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 Lacto-N-fucopentaitolI 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 10 . . mg . Carbosynth Lacto-N-fucopentaitolI OL05676 bmse001328 2 2 DMSO . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001328 2 3 TMS . 1 $assembly_1 1 $entity_1 . reference 0.05 . . % . . . . bmse001328 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 bmse001328 _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 bmse001328 1 temperature 298 0.1 K bmse001328 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 bmse001328 _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 bmse001328 2 pressure 1 . atm bmse001328 2 temperature 298 0.1 K bmse001328 2 stop_ save_ ############################ # Computer software used # ############################ save_software_alatis _Software.Sf_category software _Software.Sf_framecode software_alatis _Software.Entry_ID bmse001328 _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/ bmse001328 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'atom nomenclature correction' bmse001328 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_alatis bmse001328 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001328 _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/ bmse001328 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001328 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $citation_nmrbot bmse001328 2 stop_ save_ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001328 _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/ bmse001328 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001328 3 . 'data analysis' bmse001328 3 . 'peak picking' bmse001328 3 . processing bmse001328 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 bmse001328 _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 bmse001328 _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 . . . . . . . . . . . . . . . . bmse001328 1 2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 11 '1D 1H' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 12 '2D 1H-1H TOCSY' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 13 '1D 13C' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 14 '1D DEPT90' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 15 '1D DEPT135' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 16 '2D 1H-13C HSQC' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 17 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 18 '2D 1H-13C HMBC' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 19 '2D 1H-1H COSY' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 1 20 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001328 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' bmse001328 1 1 1D_1H.png image/png 'Spectral image' nmr/set01/spectra/1D_1H . bmse001328 1 1 1D_1H.xml text/xml 'Peak list' nmr/set01/transitions/1D_1H 'TopSpin XML' bmse001328 1 2 2 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H TOCSY' bmse001328 1 2 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_TOCSY . bmse001328 1 3 1D_13C.png image/png 'Spectral image' nmr/set01/spectra/1D_13C . bmse001328 1 3 1D_13C.xml text/xml 'Peak list' nmr/set01/transitions/1D_13C 'TopSpin XML' bmse001328 1 3 3 text/directory 'NMR experiment directory' nmr/set01 '1D 13C' bmse001328 1 4 1D_DEPT90.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT90 . bmse001328 1 4 1D_DEPT90.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT90 'TopSpin XML' bmse001328 1 4 4 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT90' bmse001328 1 5 1D_DEPT135.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT135 . bmse001328 1 5 1D_DEPT135.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT135 'TopSpin XML' bmse001328 1 5 5 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT135' bmse001328 1 6 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC . bmse001328 1 6 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001328 1 6 6 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC' bmse001328 1 7 7 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC SW small' bmse001328 1 8 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HMBC . bmse001328 1 8 8 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HMBC' bmse001328 1 9 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_COSY . bmse001328 1 9 9 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H COSY' bmse001328 1 10 10 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001328 1 10 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001328 1 11 1 text/directory 'NMR experiment directory' nmr/set02 '1D 1H' bmse001328 1 11 1D_1H.png image/png 'Spectral image' nmr/set02/spectra/1D_1H . bmse001328 1 11 1D_1H.xml text/xml 'Peak list' nmr/set02/transitions/1D_1H 'TopSpin XML' bmse001328 1 12 2 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-1H TOCSY' bmse001328 1 12 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-1H_TOCSY . bmse001328 1 13 1D_13C.png image/png 'Spectral image' nmr/set02/spectra/1D_13C . bmse001328 1 13 1D_13C.xml text/xml 'Peak list' nmr/set02/transitions/1D_13C 'TopSpin XML' bmse001328 1 13 3 text/directory 'NMR experiment directory' nmr/set02 '1D 13C' bmse001328 1 14 1D_DEPT90.png image/png 'Spectral image' nmr/set02/spectra/1D_DEPT90 . bmse001328 1 14 1D_DEPT90.xml text/xml 'Peak list' nmr/set02/transitions/1D_DEPT90 'TopSpin XML' bmse001328 1 14 4 text/directory 'NMR experiment directory' nmr/set02 '1D DEPT90' bmse001328 1 15 1D_DEPT135.png image/png 'Spectral image' nmr/set02/spectra/1D_DEPT135 . bmse001328 1 15 1D_DEPT135.xml text/xml 'Peak list' nmr/set02/transitions/1D_DEPT135 'TopSpin XML' bmse001328 1 15 5 text/directory 'NMR experiment directory' nmr/set02 '1D DEPT135' bmse001328 1 16 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HSQC . bmse001328 1 16 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set02/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001328 1 16 6 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC' bmse001328 1 17 7 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC SW small' bmse001328 1 18 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HMBC . bmse001328 1 18 8 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HMBC' bmse001328 1 19 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-1H_COSY . bmse001328 1 19 9 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-1H COSY' bmse001328 1 20 10 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001328 1 20 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001328 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 bmse001328 _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 . . . . . bmse001328 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001328 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 bmse001328 _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 . . . . . bmse001328 2 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001328 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 bmse001328 _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 . bmse001328 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001328 1 3 '1D 13C' 1 $sample_1 . bmse001328 1 4 '1D DEPT90' 1 $sample_1 . bmse001328 1 5 '1D DEPT135' 1 $sample_1 . bmse001328 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001328 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001328 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001328 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001328 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001328 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 . . bmse001328 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 BMET001328 C1 C 13 18.0073 . . 1 . . . . . . . . . bmse001328 1 2 2 1 1 1 1 BMET001328 C2 C 13 24.8654 . . 1 . . . . . . . . . bmse001328 1 3 3 1 1 1 1 BMET001328 C3 C 13 62.7536 . . 4 . . . . . . . . . bmse001328 1 4 4 1 1 1 1 BMET001328 C4 C 13 63.089 . . 4 . . . . . . . . . bmse001328 1 5 5 1 1 1 1 BMET001328 C5 C 13 63.6957 . . 4 . . . . . . . . . bmse001328 1 6 6 1 1 1 1 BMET001328 C6 C 13 63.8654 . . 4 . . . . . . . . . bmse001328 1 7 7 1 1 1 1 BMET001328 C7 C 13 69.2153 . . 1 . . . . . . . . . bmse001328 1 8 8 1 1 1 1 BMET001328 C8 C 13 177.0211 . . 1 . . . . . . . . . bmse001328 1 9 9 1 1 1 1 BMET001328 C9 C 13 77.785 . . 4 . . . . . . . . . bmse001328 1 10 10 1 1 1 1 BMET001328 C10 C 13 70.7616 . . 4 . . . . . . . . . bmse001328 1 11 11 1 1 1 1 BMET001328 C11 C 13 71.202 . . 4 . . . . . . . . . bmse001328 1 12 12 1 1 1 1 BMET001328 C12 C 13 71.3387 . . 4 . . . . . . . . . bmse001328 1 13 13 1 1 1 1 BMET001328 C13 C 13 57.7166 . . 1 . . . . . . . . . bmse001328 1 14 14 1 1 1 1 BMET001328 C14 C 13 71.8359 . . 4 . . . . . . . . . bmse001328 1 15 15 1 1 1 1 BMET001328 C15 C 13 72.1408 . . 4 . . . . . . . . . bmse001328 1 16 16 1 1 1 1 BMET001328 C16 C 13 72.9497 . . 4 . . . . . . . . . bmse001328 1 17 17 1 1 1 1 BMET001328 C17 C 13 73.8428 . . 4 . . . . . . . . . bmse001328 1 18 18 1 1 1 1 BMET001328 C18 C 13 74.0935 . . 4 . . . . . . . . . bmse001328 1 19 19 1 1 1 1 BMET001328 C19 C 13 74.5895 . . 4 . . . . . . . . . bmse001328 1 20 20 1 1 1 1 BMET001328 C20 C 13 76.1792 . . 4 . . . . . . . . . bmse001328 1 21 21 1 1 1 1 BMET001328 C21 C 13 76.5052 . . 4 . . . . . . . . . bmse001328 1 22 22 1 1 1 1 BMET001328 C22 C 13 77.0442 . . 4 . . . . . . . . . bmse001328 1 23 23 1 1 1 1 BMET001328 C23 C 13 77.5507 . . 4 . . . . . . . . . bmse001328 1 24 24 1 1 1 1 BMET001328 C24 C 13 80.7917 . . 4 . . . . . . . . . bmse001328 1 25 25 1 1 1 1 BMET001328 C25 C 13 84.2833 . . 4 . . . . . . . . . bmse001328 1 26 26 1 1 1 1 BMET001328 C26 C 13 79.4178 . . 4 . . . . . . . . . bmse001328 1 27 27 1 1 1 1 BMET001328 C27 C 13 79.8301 . . 4 . . . . . . . . . bmse001328 1 28 28 1 1 1 1 BMET001328 C28 C 13 98.4645 . . 1 . . . . . . . . . bmse001328 1 29 29 1 1 1 1 BMET001328 C29 C 13 102.2589 . . 4 . . . . . . . . . bmse001328 1 30 30 1 1 1 1 BMET001328 C30 C 13 102.983 . . 4 . . . . . . . . . bmse001328 1 31 31 1 1 1 1 BMET001328 C31 C 13 105.6717 . . 4 . . . . . . . . . bmse001328 1 32 32 1 1 1 1 BMET001328 C32 C 13 105.9834 . . 4 . . . . . . . . . bmse001328 1 33 59 1 1 1 1 BMET001328 H59 H 1 1.2257 . . 1 . . . . . . . . . bmse001328 1 34 60 1 1 1 1 BMET001328 H60 H 1 1.2257 . . 1 . . . . . . . . . bmse001328 1 35 61 1 1 1 1 BMET001328 H61 H 1 1.2257 . . 1 . . . . . . . . . bmse001328 1 36 62 1 1 1 1 BMET001328 H62 H 1 2.0429 . . 1 . . . . . . . . . bmse001328 1 37 63 1 1 1 1 BMET001328 H63 H 1 2.0429 . . 1 . . . . . . . . . bmse001328 1 38 64 1 1 1 1 BMET001328 H64 H 1 2.0429 . . 1 . . . . . . . . . bmse001328 1 39 65 1 1 1 1 BMET001328 H65 H 1 3.7373 . . 4 . . . . . . . . . bmse001328 1 40 66 1 1 1 1 BMET001328 H66 H 1 3.7853 . . 4 . . . . . . . . . bmse001328 1 41 67 1 1 1 1 BMET001328 H67 H 1 3.8334 . . 4 . . . . . . . . . bmse001328 1 42 68 1 1 1 1 BMET001328 H68 H 1 3.9295 . . 4 . . . . . . . . . bmse001328 1 43 69 1 1 1 1 BMET001328 H69 H 1 3.7373 . . 4 . . . . . . . . . bmse001328 1 44 70 1 1 1 1 BMET001328 H70 H 1 3.7373 . . 4 . . . . . . . . . bmse001328 1 45 71 1 1 1 1 BMET001328 H71 H 1 3.7373 . . 4 . . . . . . . . . bmse001328 1 46 72 1 1 1 1 BMET001328 H72 H 1 3.7373 . . 4 . . . . . . . . . bmse001328 1 47 73 1 1 1 1 BMET001328 H73 H 1 4.286 . . 1 . . . . . . . . . bmse001328 1 48 74 1 1 1 1 BMET001328 H74 H 1 3.2766 . . 4 . . . . . . . . . bmse001328 1 49 75 1 1 1 1 BMET001328 H75 H 1 3.4969 . . 4 . . . . . . . . . bmse001328 1 50 76 1 1 1 1 BMET001328 H76 H 1 3.517 . . 4 . . . . . . . . . bmse001328 1 51 77 1 1 1 1 BMET001328 H77 H 1 3.545 . . 4 . . . . . . . . . bmse001328 1 52 78 1 1 1 1 BMET001328 H78 H 1 3.8054 . . 1 . . . . . . . . . bmse001328 1 53 79 1 1 1 1 BMET001328 H79 H 1 3.569 . . 4 . . . . . . . . . bmse001328 1 54 80 1 1 1 1 BMET001328 H80 H 1 3.6451 . . 4 . . . . . . . . . bmse001328 1 55 81 1 1 1 1 BMET001328 H81 H 1 3.6932 . . 4 . . . . . . . . . bmse001328 1 56 82 1 1 1 1 BMET001328 H82 H 1 3.7172 . . 4 . . . . . . . . . bmse001328 1 57 83 1 1 1 1 BMET001328 H83 H 1 3.7573 . . 4 . . . . . . . . . bmse001328 1 58 84 1 1 1 1 BMET001328 H84 H 1 3.8134 . . 4 . . . . . . . . . bmse001328 1 59 85 1 1 1 1 BMET001328 H85 H 1 3.8334 . . 4 . . . . . . . . . bmse001328 1 60 86 1 1 1 1 BMET001328 H86 H 1 3.8695 . . 4 . . . . . . . . . bmse001328 1 61 87 1 1 1 1 BMET001328 H87 H 1 3.9335 . . 4 . . . . . . . . . bmse001328 1 62 88 1 1 1 1 BMET001328 H88 H 1 4.1338 . . 4 . . . . . . . . . bmse001328 1 63 89 1 1 1 1 BMET001328 H89 H 1 3.6411 . . 4 . . . . . . . . . bmse001328 1 64 90 1 1 1 1 BMET001328 H90 H 1 3.7212 . . 4 . . . . . . . . . bmse001328 1 65 91 1 1 1 1 BMET001328 H91 H 1 3.577 . . 4 . . . . . . . . . bmse001328 1 66 92 1 1 1 1 BMET001328 H92 H 1 3.9816 . . 4 . . . . . . . . . bmse001328 1 67 93 1 1 1 1 BMET001328 H93 H 1 4.6488 . . 1 . . . . . . . . . bmse001328 1 68 94 1 1 1 1 BMET001328 H94 H 1 4.6347 . . 4 . . . . . . . . . bmse001328 1 69 95 1 1 1 1 BMET001328 H95 H 1 5.1759 . . 4 . . . . . . . . . bmse001328 1 70 96 1 1 1 1 BMET001328 H96 H 1 4.4188 . . 4 . . . . . . . . . bmse001328 1 71 97 1 1 1 1 BMET001328 H97 H 1 4.6179 . . 4 . . . . . . . . . bmse001328 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse001328 1 1 4 bmse001328 1 1 5 bmse001328 1 1 6 bmse001328 1 2 9 bmse001328 1 2 10 bmse001328 1 2 11 bmse001328 1 2 12 bmse001328 1 2 14 bmse001328 1 2 15 bmse001328 1 2 16 bmse001328 1 2 17 bmse001328 1 2 18 bmse001328 1 2 19 bmse001328 1 2 20 bmse001328 1 2 21 bmse001328 1 2 22 bmse001328 1 2 23 bmse001328 1 3 24 bmse001328 1 3 25 bmse001328 1 4 26 bmse001328 1 4 27 bmse001328 1 5 29 bmse001328 1 5 30 bmse001328 1 6 31 bmse001328 1 6 32 bmse001328 1 7 39 bmse001328 1 7 40 bmse001328 1 7 41 bmse001328 1 7 42 bmse001328 1 7 43 bmse001328 1 7 44 bmse001328 1 7 45 bmse001328 1 7 46 bmse001328 1 8 48 bmse001328 1 8 49 bmse001328 1 8 50 bmse001328 1 8 51 bmse001328 1 8 53 bmse001328 1 8 54 bmse001328 1 8 55 bmse001328 1 8 56 bmse001328 1 8 57 bmse001328 1 8 58 bmse001328 1 8 59 bmse001328 1 8 60 bmse001328 1 8 61 bmse001328 1 8 62 bmse001328 1 9 63 bmse001328 1 9 64 bmse001328 1 10 65 bmse001328 1 10 66 bmse001328 1 11 68 bmse001328 1 11 69 bmse001328 1 12 70 bmse001328 1 12 71 bmse001328 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 bmse001328 _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 . bmse001328 2 12 '2D 1H-1H TOCSY' 2 $sample_2 . bmse001328 2 13 '1D 13C' 2 $sample_2 . bmse001328 2 14 '1D DEPT90' 2 $sample_2 . bmse001328 2 15 '1D DEPT135' 2 $sample_2 . bmse001328 2 16 '2D 1H-13C HSQC' 2 $sample_2 . bmse001328 2 17 '2D 1H-13C HSQC SW small' 2 $sample_2 . bmse001328 2 18 '2D 1H-13C HMBC' 2 $sample_2 . bmse001328 2 19 '2D 1H-1H COSY' 2 $sample_2 . bmse001328 2 20 '2D 1H-13C HSQC-TOCSY-ADIA' 2 $sample_2 . bmse001328 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 . . bmse001328 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 BMET001328 C1 C 13 16.4976 . . 1 . . . . . . . . . bmse001328 2 2 2 1 1 1 1 BMET001328 C2 C 13 23.2557 . . 1 . . . . . . . . . bmse001328 2 3 3 1 1 1 1 BMET001328 C3 C 13 60.343 . . 4 . . . . . . . . . bmse001328 2 4 4 1 1 1 1 BMET001328 C4 C 13 60.531 . . 4 . . . . . . . . . bmse001328 2 5 5 1 1 1 1 BMET001328 C5 C 13 60.5993 . . 4 . . . . . . . . . bmse001328 2 6 6 1 1 1 1 BMET001328 C6 C 13 60.7986 . . 4 . . . . . . . . . bmse001328 2 7 7 1 1 1 1 BMET001328 C7 C 13 66.015 . . 1 . . . . . . . . . bmse001328 2 8 8 1 1 1 1 BMET001328 C8 C 13 170.1884 . . 1 . . . . . . . . . bmse001328 2 9 9 1 1 1 1 BMET001328 C9 C 13 76.5217 . . 4 . . . . . . . . . bmse001328 2 10 10 1 1 1 1 BMET001328 C10 C 13 67.1021 . . 4 . . . . . . . . . bmse001328 2 11 11 1 1 1 1 BMET001328 C11 C 13 68.2563 . . 4 . . . . . . . . . bmse001328 2 12 12 1 1 1 1 BMET001328 C12 C 13 68.7173 . . 4 . . . . . . . . . bmse001328 2 13 13 1 1 1 1 BMET001328 C13 C 13 54.8854 . . 1 . . . . . . . . . bmse001328 2 14 14 1 1 1 1 BMET001328 C14 C 13 69.6499 . . 4 . . . . . . . . . bmse001328 2 15 15 1 1 1 1 BMET001328 C15 C 13 71.3585 . . 4 . . . . . . . . . bmse001328 2 16 16 1 1 1 1 BMET001328 C16 C 13 71.486 . . 4 . . . . . . . . . bmse001328 2 17 17 1 1 1 1 BMET001328 C17 C 13 72.122 . . 4 . . . . . . . . . bmse001328 2 18 18 1 1 1 1 BMET001328 C18 C 13 74.0495 . . 4 . . . . . . . . . bmse001328 2 19 19 1 1 1 1 BMET001328 C19 C 13 74.6869 . . 4 . . . . . . . . . bmse001328 2 20 20 1 1 1 1 BMET001328 C20 C 13 74.9849 . . 4 . . . . . . . . . bmse001328 2 21 21 1 1 1 1 BMET001328 C21 C 13 75.1499 . . 4 . . . . . . . . . bmse001328 2 22 22 1 1 1 1 BMET001328 C22 C 13 75.6491 . . 4 . . . . . . . . . bmse001328 2 23 23 1 1 1 1 BMET001328 C23 C 13 76.2111 . . 4 . . . . . . . . . bmse001328 2 24 24 1 1 1 1 BMET001328 C24 C 13 81.3372 . . 4 . . . . . . . . . bmse001328 2 25 25 1 1 1 1 BMET001328 C25 C 13 81.7669 . . 4 . . . . . . . . . bmse001328 2 26 26 1 1 1 1 BMET001328 C26 C 13 80.2937 . . 4 . . . . . . . . . bmse001328 2 27 27 1 1 1 1 BMET001328 C27 C 13 80.9906 . . 4 . . . . . . . . . bmse001328 2 28 28 1 1 1 1 BMET001328 C28 C 13 96.6538 . . 1 . . . . . . . . . bmse001328 2 29 29 1 1 1 1 BMET001328 C29 C 13 100.67 . . 4 . . . . . . . . . bmse001328 2 30 30 1 1 1 1 BMET001328 C30 C 13 99.8199 . . 4 . . . . . . . . . bmse001328 2 31 31 1 1 1 1 BMET001328 C31 C 13 102.595 . . 4 . . . . . . . . . bmse001328 2 32 32 1 1 1 1 BMET001328 C32 C 13 103.3543 . . 4 . . . . . . . . . bmse001328 2 33 59 1 1 1 1 BMET001328 H59 H 1 1.0316 . . 1 . . . . . . . . . bmse001328 2 34 60 1 1 1 1 BMET001328 H60 H 1 1.0316 . . 1 . . . . . . . . . bmse001328 2 35 61 1 1 1 1 BMET001328 H61 H 1 1.0316 . . 1 . . . . . . . . . bmse001328 2 36 62 1 1 1 1 BMET001328 H62 H 1 1.8155 . . 1 . . . . . . . . . bmse001328 2 37 63 1 1 1 1 BMET001328 H63 H 1 1.8155 . . 1 . . . . . . . . . bmse001328 2 38 64 1 1 1 1 BMET001328 H64 H 1 1.8155 . . 1 . . . . . . . . . bmse001328 2 39 65 1 1 1 1 BMET001328 H65 H 1 3.4929 . . 4 . . . . . . . . . bmse001328 2 40 66 1 1 1 1 BMET001328 H66 H 1 3.6338 . . 4 . . . . . . . . . bmse001328 2 41 67 1 1 1 1 BMET001328 H67 H 1 3.6497 . . 4 . . . . . . . . . bmse001328 2 42 68 1 1 1 1 BMET001328 H68 H 1 3.7212 . . 4 . . . . . . . . . bmse001328 2 43 69 1 1 1 1 BMET001328 H69 H 1 3.4929 . . 4 . . . . . . . . . bmse001328 2 44 70 1 1 1 1 BMET001328 H70 H 1 3.4929 . . 4 . . . . . . . . . bmse001328 2 45 71 1 1 1 1 BMET001328 H71 H 1 3.4929 . . 4 . . . . . . . . . bmse001328 2 46 72 1 1 1 1 BMET001328 H72 H 1 3.4929 . . 4 . . . . . . . . . bmse001328 2 47 73 1 1 1 1 BMET001328 H73 H 1 4.0443 . . 1 . . . . . . . . . bmse001328 2 48 74 1 1 1 1 BMET001328 H74 H 1 2.9535 . . 4 . . . . . . . . . bmse001328 2 49 75 1 1 1 1 BMET001328 H75 H 1 3.1384 . . 4 . . . . . . . . . bmse001328 2 50 76 1 1 1 1 BMET001328 H76 H 1 3.1725 . . 4 . . . . . . . . . bmse001328 2 51 77 1 1 1 1 BMET001328 H77 H 1 3.2703 . . 4 . . . . . . . . . bmse001328 2 52 78 1 1 1 1 BMET001328 H78 H 1 3.4611 . . 1 . . . . . . . . . bmse001328 2 53 79 1 1 1 1 BMET001328 H79 H 1 3.4042 . . 4 . . . . . . . . . bmse001328 2 54 80 1 1 1 1 BMET001328 H80 H 1 3.4106 . . 4 . . . . . . . . . bmse001328 2 55 81 1 1 1 1 BMET001328 H81 H 1 3.4723 . . 4 . . . . . . . . . bmse001328 2 56 82 1 1 1 1 BMET001328 H82 H 1 3.4893 . . 4 . . . . . . . . . bmse001328 2 57 83 1 1 1 1 BMET001328 H83 H 1 3.4935 . . 4 . . . . . . . . . bmse001328 2 58 84 1 1 1 1 BMET001328 H84 H 1 3.5042 . . 4 . . . . . . . . . bmse001328 2 59 85 1 1 1 1 BMET001328 H85 H 1 3.551 . . 4 . . . . . . . . . bmse001328 2 60 86 1 1 1 1 BMET001328 H86 H 1 3.6254 . . 4 . . . . . . . . . bmse001328 2 61 87 1 1 1 1 BMET001328 H87 H 1 3.6998 . . 4 . . . . . . . . . bmse001328 2 62 88 1 1 1 1 BMET001328 H88 H 1 3.8189 . . 4 . . . . . . . . . bmse001328 2 63 89 1 1 1 1 BMET001328 H89 H 1 3.2724 . . 4 . . . . . . . . . bmse001328 2 64 90 1 1 1 1 BMET001328 H90 H 1 3.4383 . . 4 . . . . . . . . . bmse001328 2 65 91 1 1 1 1 BMET001328 H91 H 1 3.2848 . . 4 . . . . . . . . . bmse001328 2 66 92 1 1 1 1 BMET001328 H92 H 1 3.7806 . . 4 . . . . . . . . . bmse001328 2 67 93 1 1 1 1 BMET001328 H93 H 1 4.3245 . . 1 . . . . . . . . . bmse001328 2 68 94 1 1 1 1 BMET001328 H94 H 1 4.4314 . . 4 . . . . . . . . . bmse001328 2 69 95 1 1 1 1 BMET001328 H95 H 1 4.9739 . . 4 . . . . . . . . . bmse001328 2 70 96 1 1 1 1 BMET001328 H96 H 1 4.2473 . . 4 . . . . . . . . . bmse001328 2 71 97 1 1 1 1 BMET001328 H97 H 1 4.576 . . 4 . . . . . . . . . bmse001328 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse001328 2 1 4 bmse001328 2 1 5 bmse001328 2 1 6 bmse001328 2 2 9 bmse001328 2 2 10 bmse001328 2 2 11 bmse001328 2 2 12 bmse001328 2 2 14 bmse001328 2 2 15 bmse001328 2 2 16 bmse001328 2 2 17 bmse001328 2 2 18 bmse001328 2 2 19 bmse001328 2 2 20 bmse001328 2 2 21 bmse001328 2 2 22 bmse001328 2 2 23 bmse001328 2 3 24 bmse001328 2 3 25 bmse001328 2 4 26 bmse001328 2 4 27 bmse001328 2 5 29 bmse001328 2 5 30 bmse001328 2 6 31 bmse001328 2 6 32 bmse001328 2 7 39 bmse001328 2 7 40 bmse001328 2 7 41 bmse001328 2 7 42 bmse001328 2 7 43 bmse001328 2 7 44 bmse001328 2 7 45 bmse001328 2 7 46 bmse001328 2 8 48 bmse001328 2 8 49 bmse001328 2 8 50 bmse001328 2 8 51 bmse001328 2 8 53 bmse001328 2 8 54 bmse001328 2 8 55 bmse001328 2 8 56 bmse001328 2 8 57 bmse001328 2 8 58 bmse001328 2 8 59 bmse001328 2 8 60 bmse001328 2 8 61 bmse001328 2 8 62 bmse001328 2 9 63 bmse001328 2 9 64 bmse001328 2 10 65 bmse001328 2 10 66 bmse001328 2 11 68 bmse001328 2 11 69 bmse001328 2 12 70 bmse001328 2 12 71 bmse001328 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 bmse001328 _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 . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 1 2 . . . bmse001328 1 3 . . . bmse001328 1 4 . . . bmse001328 1 5 . . . bmse001328 1 6 . . . bmse001328 1 7 . . . bmse001328 1 8 . . . bmse001328 1 9 . . . bmse001328 1 10 . . . bmse001328 1 11 . . . bmse001328 1 12 . . . bmse001328 1 13 . . . bmse001328 1 14 . . . bmse001328 1 15 . . . bmse001328 1 16 . . . bmse001328 1 17 . . . bmse001328 1 18 . . . bmse001328 1 19 . . . bmse001328 1 20 . . . bmse001328 1 21 . . . bmse001328 1 22 . . . bmse001328 1 23 . . . bmse001328 1 24 . . . bmse001328 1 25 . . . bmse001328 1 26 . . . bmse001328 1 27 . . . bmse001328 1 28 . . . bmse001328 1 29 . . . bmse001328 1 30 . . . bmse001328 1 31 . . . bmse001328 1 32 . . . bmse001328 1 33 . . . bmse001328 1 34 . . . bmse001328 1 35 . . . bmse001328 1 36 . . . bmse001328 1 37 . . . bmse001328 1 38 . . . bmse001328 1 39 . . . bmse001328 1 40 . . . bmse001328 1 41 . . . bmse001328 1 42 . . . bmse001328 1 43 . . . bmse001328 1 44 . . . bmse001328 1 45 . . . bmse001328 1 46 . . . bmse001328 1 47 . . . bmse001328 1 48 . . . bmse001328 1 49 . . . bmse001328 1 50 . . . bmse001328 1 51 . . . bmse001328 1 52 . . . bmse001328 1 53 . . . bmse001328 1 54 . . . bmse001328 1 55 . . . bmse001328 1 56 . . . bmse001328 1 57 . . . bmse001328 1 58 . . . bmse001328 1 59 . . . bmse001328 1 60 . . . bmse001328 1 61 . . . bmse001328 1 62 . . . bmse001328 1 63 . . . bmse001328 1 64 . . . bmse001328 1 65 . . . bmse001328 1 66 . . . bmse001328 1 67 . . . bmse001328 1 68 . . . bmse001328 1 69 . . . bmse001328 1 70 . . . bmse001328 1 71 . . . bmse001328 1 72 . . . bmse001328 1 73 . . . bmse001328 1 74 . . . bmse001328 1 75 . . . bmse001328 1 76 . . . bmse001328 1 77 . . . bmse001328 1 78 . . . bmse001328 1 79 . . . bmse001328 1 80 . . . bmse001328 1 81 . . . bmse001328 1 82 . . . bmse001328 1 83 . . . bmse001328 1 84 . . . bmse001328 1 85 . . . bmse001328 1 86 . . . bmse001328 1 87 . . . bmse001328 1 88 . . . bmse001328 1 89 . . . bmse001328 1 90 . . . bmse001328 1 91 . . . bmse001328 1 92 . . . bmse001328 1 93 . . . bmse001328 1 94 . . . bmse001328 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 . 1.074828 . 'relative height' bmse001328 1 2 . 1.135123 . 'relative height' bmse001328 1 3 . 2.56426 . 'relative height' bmse001328 1 4 . 2.687457 . 'relative height' bmse001328 1 5 . 1.474903 . 'relative height' bmse001328 1 6 . 3.206863 . 'relative height' bmse001328 1 7 . 2.18031 . 'relative height' bmse001328 1 8 . 1.594954 . 'relative height' bmse001328 1 9 . 1.557929 . 'relative height' bmse001328 1 10 . 2.302019 . 'relative height' bmse001328 1 11 . 2.458739 . 'relative height' bmse001328 1 12 . 0.4421398 . 'relative height' bmse001328 1 13 . 1.494766 . 'relative height' bmse001328 1 14 . 1.586296 . 'relative height' bmse001328 1 15 . 0.6050602 . 'relative height' bmse001328 1 16 . 2.549216 . 'relative height' bmse001328 1 17 . 2.770661 . 'relative height' bmse001328 1 18 . 0.9174917 . 'relative height' bmse001328 1 19 . 1.153319 . 'relative height' bmse001328 1 20 . 1.390452 . 'relative height' bmse001328 1 21 . 1.371499 . 'relative height' bmse001328 1 22 . 1.209361 . 'relative height' bmse001328 1 23 . 1.421 . 'relative height' bmse001328 1 24 . 0.6712496 . 'relative height' bmse001328 1 25 . 1.756557 . 'relative height' bmse001328 1 26 . 1.712716 . 'relative height' bmse001328 1 27 . 1.341095 . 'relative height' bmse001328 1 28 . 1.521691 . 'relative height' bmse001328 1 29 . 3.154239 . 'relative height' bmse001328 1 30 . 5.230738 . 'relative height' bmse001328 1 31 . 1.579128 . 'relative height' bmse001328 1 32 . 1.303362 . 'relative height' bmse001328 1 33 . 2.471017 . 'relative height' bmse001328 1 34 . 2.434692 . 'relative height' bmse001328 1 35 . 3.189479 . 'relative height' bmse001328 1 36 . 3.320712 . 'relative height' bmse001328 1 37 . 4.375074 . 'relative height' bmse001328 1 38 . 4.035415 . 'relative height' bmse001328 1 39 . 4.716708 . 'relative height' bmse001328 1 40 . 2.838786 . 'relative height' bmse001328 1 41 . 6.237882 . 'relative height' bmse001328 1 42 . 4.088529 . 'relative height' bmse001328 1 43 . 2.673273 . 'relative height' bmse001328 1 44 . 5.519935 . 'relative height' bmse001328 1 45 . 6.880055 . 'relative height' bmse001328 1 46 . 4.172378 . 'relative height' bmse001328 1 47 . 5.054769 . 'relative height' bmse001328 1 48 . 5.00548 . 'relative height' bmse001328 1 49 . 4.908661 . 'relative height' bmse001328 1 50 . 3.065077 . 'relative height' bmse001328 1 51 . 2.198246 . 'relative height' bmse001328 1 52 . 1.692861 . 'relative height' bmse001328 1 53 . 2.353197 . 'relative height' bmse001328 1 54 . 2.107692 . 'relative height' bmse001328 1 55 . 3.334216 . 'relative height' bmse001328 1 56 . 2.850253 . 'relative height' bmse001328 1 57 . 2.026528 . 'relative height' bmse001328 1 58 . 1.962577 . 'relative height' bmse001328 1 59 . 2.510024 . 'relative height' bmse001328 1 60 . 4.93373 . 'relative height' bmse001328 1 61 . 2.376468 . 'relative height' bmse001328 1 62 . 2.41775 . 'relative height' bmse001328 1 63 . 1.360723 . 'relative height' bmse001328 1 64 . 1.571845 . 'relative height' bmse001328 1 65 . 1.223234 . 'relative height' bmse001328 1 66 . 2.640181 . 'relative height' bmse001328 1 67 . 1.846548 . 'relative height' bmse001328 1 68 . 2.683012 . 'relative height' bmse001328 1 69 . 3.020101 . 'relative height' bmse001328 1 70 . 2.449367 . 'relative height' bmse001328 1 71 . 2.357827 . 'relative height' bmse001328 1 72 . 2.269853 . 'relative height' bmse001328 1 73 . 1.391567 . 'relative height' bmse001328 1 74 . 1.681993 . 'relative height' bmse001328 1 75 . 1.469848 . 'relative height' bmse001328 1 76 . 1.784991 . 'relative height' bmse001328 1 77 . 1.246465 . 'relative height' bmse001328 1 78 . 2.684393 . 'relative height' bmse001328 1 79 . 3.771231 . 'relative height' bmse001328 1 80 . 2.035514 . 'relative height' bmse001328 1 81 . 1.678993 . 'relative height' bmse001328 1 82 . 0.8068338 . 'relative height' bmse001328 1 83 . 0.7539619 . 'relative height' bmse001328 1 84 . 0.7098818 . 'relative height' bmse001328 1 85 . 0.7153554 . 'relative height' bmse001328 1 86 . 0.3215105 . 'relative height' bmse001328 1 87 . 1.037948 . 'relative height' bmse001328 1 88 . 0.3407392 . 'relative height' bmse001328 1 89 . 0.7334916 . 'relative height' bmse001328 1 90 . 15.0 . 'relative height' bmse001328 1 91 . 0.7702925 . 'relative height' bmse001328 1 92 . 0.6265194 . 'relative height' bmse001328 1 93 . 6.864545 . 'relative height' bmse001328 1 94 . 7.401091 . 'relative height' bmse001328 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 5.220975 . . . . . . . . . . . bmse001328 1 2 . 1 5.21346 . . . . . . . . . . . bmse001328 1 3 . 1 5.185373 . . . . . . . . . . . bmse001328 1 4 . 1 5.177188 . . . . . . . . . . . bmse001328 1 5 . 1 4.66532 . . . . . . . . . . . bmse001328 1 6 . 1 4.649698 . . . . . . . . . . . bmse001328 1 7 . 1 4.634752 . . . . . . . . . . . bmse001328 1 8 . 1 4.625788 . . . . . . . . . . . bmse001328 1 9 . 1 4.608937 . . . . . . . . . . . bmse001328 1 10 . 1 4.424741 . . . . . . . . . . . bmse001328 1 11 . 1 4.408957 . . . . . . . . . . . bmse001328 1 12 . 1 4.303371 . . . . . . . . . . . bmse001328 1 13 . 1 4.290359 . . . . . . . . . . . bmse001328 1 14 . 1 4.276908 . . . . . . . . . . . bmse001328 1 15 . 1 4.263706 . . . . . . . . . . . bmse001328 1 16 . 1 4.135436 . . . . . . . . . . . bmse001328 1 17 . 1 4.1288 . . . . . . . . . . . bmse001328 1 18 . 1 4.003842 . . . . . . . . . . . bmse001328 1 19 . 1 3.987308 . . . . . . . . . . . bmse001328 1 20 . 1 3.982858 . . . . . . . . . . . bmse001328 1 21 . 1 3.96645 . . . . . . . . . . . bmse001328 1 22 . 1 3.954388 . . . . . . . . . . . bmse001328 1 23 . 1 3.950312 . . . . . . . . . . . bmse001328 1 24 . 1 3.94154 . . . . . . . . . . . bmse001328 1 25 . 1 3.929681 . . . . . . . . . . . bmse001328 1 26 . 1 3.926189 . . . . . . . . . . . bmse001328 1 27 . 1 3.905325 . . . . . . . . . . . bmse001328 1 28 . 1 3.901722 . . . . . . . . . . . bmse001328 1 29 . 1 3.885778 . . . . . . . . . . . bmse001328 1 30 . 1 3.879356 . . . . . . . . . . . bmse001328 1 31 . 1 3.865427 . . . . . . . . . . . bmse001328 1 32 . 1 3.861432 . . . . . . . . . . . bmse001328 1 33 . 1 3.843009 . . . . . . . . . . . bmse001328 1 34 . 1 3.836187 . . . . . . . . . . . bmse001328 1 35 . 1 3.823013 . . . . . . . . . . . bmse001328 1 36 . 1 3.816345 . . . . . . . . . . . bmse001328 1 37 . 1 3.799745 . . . . . . . . . . . bmse001328 1 38 . 1 3.796901 . . . . . . . . . . . bmse001328 1 39 . 1 3.789746 . . . . . . . . . . . bmse001328 1 40 . 1 3.782982 . . . . . . . . . . . bmse001328 1 41 . 1 3.773352 . . . . . . . . . . . bmse001328 1 42 . 1 3.765524 . . . . . . . . . . . bmse001328 1 43 . 1 3.758869 . . . . . . . . . . . bmse001328 1 44 . 1 3.752777 . . . . . . . . . . . bmse001328 1 45 . 1 3.74466 . . . . . . . . . . . bmse001328 1 46 . 1 3.737619 . . . . . . . . . . . bmse001328 1 47 . 1 3.730154 . . . . . . . . . . . bmse001328 1 48 . 1 3.724296 . . . . . . . . . . . bmse001328 1 49 . 1 3.715956 . . . . . . . . . . . bmse001328 1 50 . 1 3.706137 . . . . . . . . . . . bmse001328 1 51 . 1 3.700512 . . . . . . . . . . . bmse001328 1 52 . 1 3.692983 . . . . . . . . . . . bmse001328 1 53 . 1 3.686582 . . . . . . . . . . . bmse001328 1 54 . 1 3.678868 . . . . . . . . . . . bmse001328 1 55 . 1 3.665459 . . . . . . . . . . . bmse001328 1 56 . 1 3.65917 . . . . . . . . . . . bmse001328 1 57 . 1 3.655416 . . . . . . . . . . . bmse001328 1 58 . 1 3.651718 . . . . . . . . . . . bmse001328 1 59 . 1 3.644221 . . . . . . . . . . . bmse001328 1 60 . 1 3.637429 . . . . . . . . . . . bmse001328 1 61 . 1 3.632571 . . . . . . . . . . . bmse001328 1 62 . 1 3.62421 . . . . . . . . . . . bmse001328 1 63 . 1 3.617505 . . . . . . . . . . . bmse001328 1 64 . 1 3.607855 . . . . . . . . . . . bmse001328 1 65 . 1 3.600069 . . . . . . . . . . . bmse001328 1 66 . 1 3.594503 . . . . . . . . . . . bmse001328 1 67 . 1 3.584017 . . . . . . . . . . . bmse001328 1 68 . 1 3.578784 . . . . . . . . . . . bmse001328 1 69 . 1 3.575677 . . . . . . . . . . . bmse001328 1 70 . 1 3.564453 . . . . . . . . . . . bmse001328 1 71 . 1 3.559437 . . . . . . . . . . . bmse001328 1 72 . 1 3.557142 . . . . . . . . . . . bmse001328 1 73 . 1 3.553442 . . . . . . . . . . . bmse001328 1 74 . 1 3.548919 . . . . . . . . . . . bmse001328 1 75 . 1 3.545 . . . . . . . . . . . bmse001328 1 76 . 1 3.537607 . . . . . . . . . . . bmse001328 1 77 . 1 3.529076 . . . . . . . . . . . bmse001328 1 78 . 1 3.517832 . . . . . . . . . . . bmse001328 1 79 . 1 3.501781 . . . . . . . . . . . bmse001328 1 80 . 1 3.493669 . . . . . . . . . . . bmse001328 1 81 . 1 3.489652 . . . . . . . . . . . bmse001328 1 82 . 1 3.479102 . . . . . . . . . . . bmse001328 1 83 . 1 3.474007 . . . . . . . . . . . bmse001328 1 84 . 1 3.469562 . . . . . . . . . . . bmse001328 1 85 . 1 3.292008 . . . . . . . . . . . bmse001328 1 86 . 1 3.28757 . . . . . . . . . . . bmse001328 1 87 . 1 3.27487 . . . . . . . . . . . bmse001328 1 88 . 1 3.262352 . . . . . . . . . . . bmse001328 1 89 . 1 3.257695 . . . . . . . . . . . bmse001328 1 90 . 1 2.050833 . . . . . . . . . . . bmse001328 1 91 . 1 2.028718 . . . . . . . . . . . bmse001328 1 92 . 1 2.022068 . . . . . . . . . . . bmse001328 1 93 . 1 1.233454 . . . . . . . . . . . bmse001328 1 94 . 1 1.220188 . . . . . . . . . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 10 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001328 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 . . bmse001328 10 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001328 10 2 . . . bmse001328 10 3 . . . bmse001328 10 4 . . . bmse001328 10 5 . . . bmse001328 10 6 . . . bmse001328 10 7 . . . bmse001328 10 8 . . . bmse001328 10 9 . . . bmse001328 10 10 . . . bmse001328 10 11 . . . bmse001328 10 12 . . . bmse001328 10 13 . . . bmse001328 10 14 . . . bmse001328 10 15 . . . bmse001328 10 16 . . . bmse001328 10 17 . . . bmse001328 10 18 . . . bmse001328 10 19 . . . bmse001328 10 20 . . . bmse001328 10 21 . . . bmse001328 10 22 . . . bmse001328 10 23 . . . bmse001328 10 24 . . . bmse001328 10 25 . . . bmse001328 10 26 . . . bmse001328 10 27 . . . bmse001328 10 28 . . . bmse001328 10 29 . . . bmse001328 10 30 . . . bmse001328 10 31 . . . bmse001328 10 32 . . . bmse001328 10 33 . . . bmse001328 10 34 . . . bmse001328 10 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 94890.44140625 . 'relative height' bmse001328 10 2 . 105893.947265625 . 'relative height' bmse001328 10 3 . 93251.43359375 . 'relative height' bmse001328 10 4 . 118852.044921875 . 'relative height' bmse001328 10 5 . 72180.31640625 . 'relative height' bmse001328 10 6 . 56904.806640625 . 'relative height' bmse001328 10 7 . 81154.353515625 . 'relative height' bmse001328 10 8 . 96216.408203125 . 'relative height' bmse001328 10 9 . 84313.50390625 . 'relative height' bmse001328 10 10 . 96722.126953125 . 'relative height' bmse001328 10 11 . 80934.9921875 . 'relative height' bmse001328 10 12 . 105857.466796875 . 'relative height' bmse001328 10 13 . 113249.7109375 . 'relative height' bmse001328 10 14 . 107740.16015625 . 'relative height' bmse001328 10 15 . 52588.21875 . 'relative height' bmse001328 10 16 . 44911.708984375 . 'relative height' bmse001328 10 17 . 114202.03515625 . 'relative height' bmse001328 10 18 . 60470.701171875 . 'relative height' bmse001328 10 19 . 81803.478515625 . 'relative height' bmse001328 10 20 . 48869.8515625 . 'relative height' bmse001328 10 21 . 91371.2109375 . 'relative height' bmse001328 10 22 . 83776.36328125 . 'relative height' bmse001328 10 23 . 86664.103515625 . 'relative height' bmse001328 10 24 . 79627.341796875 . 'relative height' bmse001328 10 25 . 124787.2421875 . 'relative height' bmse001328 10 26 . 94267.1328125 . 'relative height' bmse001328 10 27 . 94126.466796875 . 'relative height' bmse001328 10 28 . 114927.91796875 . 'relative height' bmse001328 10 29 . 162000.1640625 . 'relative height' bmse001328 10 30 . 66991.671875 . 'relative height' bmse001328 10 31 . 344785.44921875 . 'relative height' bmse001328 10 32 . 81163.939453125 . 'relative height' bmse001328 10 33 . 294216.53125 . 'relative height' bmse001328 10 34 . 199476.85546875 . 'relative height' bmse001328 10 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 103.07852454892851 . . . . . . . . . . . bmse001328 10 1 . 2 4.247258250903474 . . . . . . . . . . . bmse001328 10 2 . 1 102.27349702273993 . . . . . . . . . . . bmse001328 10 2 . 2 4.575950497826541 . . . . . . . . . . . bmse001328 10 3 . 1 100.38343239603633 . . . . . . . . . . . bmse001328 10 3 . 2 4.431405112131457 . . . . . . . . . . . bmse001328 10 4 . 1 99.54340367305694 . . . . . . . . . . . bmse001328 10 4 . 2 4.9739453269321805 . . . . . . . . . . . bmse001328 10 5 . 1 96.39329596188425 . . . . . . . . . . . bmse001328 10 5 . 2 4.3244811281926285 . . . . . . . . . . . bmse001328 10 6 . 1 91.87814157587006 . . . . . . . . . . . bmse001328 10 6 . 2 4.884842006983157 . . . . . . . . . . . bmse001328 10 7 . 1 81.46919810874923 . . . . . . . . . . . bmse001328 10 7 . 2 3.4382575993337134 . . . . . . . . . . . bmse001328 10 8 . 1 80.88805358367567 . . . . . . . . . . . bmse001328 10 8 . 2 3.272404728122811 . . . . . . . . . . . bmse001328 10 9 . 1 80.05265832888243 . . . . . . . . . . . bmse001328 10 9 . 2 3.7805949360639097 . . . . . . . . . . . bmse001328 10 10 . 1 76.2752189159043 . . . . . . . . . . . bmse001328 10 10 . 2 3.1384466398370816 . . . . . . . . . . . bmse001328 10 11 . 1 76.02096818618463 . . . . . . . . . . . bmse001328 10 11 . 2 3.489289252013991 . . . . . . . . . . . bmse001328 10 12 . 1 75.40350212829398 . . . . . . . . . . . bmse001328 10 12 . 2 3.410615454131896 . . . . . . . . . . . bmse001328 10 13 . 1 74.8950006688546 . . . . . . . . . . . bmse001328 10 13 . 2 3.472278701120565 . . . . . . . . . . . bmse001328 10 14 . 1 74.56810687350074 . . . . . . . . . . . bmse001328 10 14 . 2 3.2702784092611323 . . . . . . . . . . . bmse001328 10 15 . 1 74.13224847969556 . . . . . . . . . . . bmse001328 10 15 . 2 2.9534568988710745 . . . . . . . . . . . bmse001328 10 16 . 1 72.02559957630393 . . . . . . . . . . . bmse001328 10 16 . 2 3.1554571907305076 . . . . . . . . . . . bmse001328 10 17 . 1 71.22652585432779 . . . . . . . . . . . bmse001328 10 17 . 2 3.489289252013991 . . . . . . . . . . . bmse001328 10 18 . 1 71.0449181902423 . . . . . . . . . . . bmse001328 10 18 . 2 3.55095249900266 . . . . . . . . . . . bmse001328 10 19 . 1 73.8053546843417 . . . . . . . . . . . bmse001328 10 19 . 2 3.504173484045739 . . . . . . . . . . . bmse001328 10 20 . 1 69.55573534474131 . . . . . . . . . . . bmse001328 10 20 . 2 3.699794819320137 . . . . . . . . . . . bmse001328 10 21 . 1 69.48309227910711 . . . . . . . . . . . bmse001328 10 21 . 2 3.4829102954289564 . . . . . . . . . . . bmse001328 10 22 . 1 69.41044921347292 . . . . . . . . . . . bmse001328 10 22 . 2 3.4042364975468615 . . . . . . . . . . . bmse001328 10 23 . 1 68.5024108930455 . . . . . . . . . . . bmse001328 10 23 . 2 3.4935418897373474 . . . . . . . . . . . bmse001328 10 24 . 1 68.03023096642322 . . . . . . . . . . . bmse001328 10 24 . 2 3.1724677416239335 . . . . . . . . . . . bmse001328 10 25 . 1 67.99390943360612 . . . . . . . . . . . bmse001328 10 25 . 2 3.6253736591613985 . . . . . . . . . . . bmse001328 10 26 . 1 67.0132280475445 . . . . . . . . . . . bmse001328 10 26 . 2 3.818868675574118 . . . . . . . . . . . bmse001328 10 27 . 1 65.85093899739739 . . . . . . . . . . . bmse001328 10 27 . 2 4.044258474912011 . . . . . . . . . . . bmse001328 10 28 . 1 60.594603569789555 . . . . . . . . . . . bmse001328 10 28 . 2 3.649726673979135 . . . . . . . . . . . bmse001328 10 29 . 1 60.273842915666506 . . . . . . . . . . . bmse001328 10 29 . 2 3.6338410301315656 . . . . . . . . . . . bmse001328 10 30 . 1 60.30300297513224 . . . . . . . . . . . bmse001328 10 30 . 2 3.721212071293199 . . . . . . . . . . . bmse001328 10 31 . 1 60.06972249940639 . . . . . . . . . . . bmse001328 10 31 . 2 3.4928559409843847 . . . . . . . . . . . bmse001328 10 32 . 1 54.61679137931464 . . . . . . . . . . . bmse001328 10 32 . 2 3.461084653289245 . . . . . . . . . . . bmse001328 10 33 . 1 23.01633659208926 . . . . . . . . . . . bmse001328 10 33 . 2 1.8154825904071668 . . . . . . . . . . . bmse001328 10 34 . 1 16.301478760635696 . . . . . . . . . . . bmse001328 10 34 . 2 1.0316082336529522 . . . . . . . . . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 2 2 . . . bmse001328 2 3 . . . bmse001328 2 4 . . . bmse001328 2 5 . . . bmse001328 2 6 . . . bmse001328 2 7 . . . bmse001328 2 8 . . . bmse001328 2 9 . . . bmse001328 2 10 . . . bmse001328 2 11 . . . bmse001328 2 12 . . . bmse001328 2 13 . . . bmse001328 2 14 . . . bmse001328 2 15 . . . bmse001328 2 16 . . . bmse001328 2 17 . . . bmse001328 2 18 . . . bmse001328 2 19 . . . bmse001328 2 20 . . . bmse001328 2 21 . . . bmse001328 2 22 . . . bmse001328 2 23 . . . bmse001328 2 24 . . . bmse001328 2 25 . . . bmse001328 2 26 . . . bmse001328 2 27 . . . bmse001328 2 28 . . . bmse001328 2 29 . . . bmse001328 2 30 . . . bmse001328 2 31 . . . bmse001328 2 32 . . . bmse001328 2 33 . . . bmse001328 2 34 . . . bmse001328 2 35 . . . bmse001328 2 36 . . . bmse001328 2 37 . . . bmse001328 2 38 . . . bmse001328 2 39 . . . bmse001328 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 . 7.763692 . 'relative height' bmse001328 2 2 . 7.73887 . 'relative height' bmse001328 2 3 . 6.350794 . 'relative height' bmse001328 2 4 . 4.617422 . 'relative height' bmse001328 2 5 . 7.687744 . 'relative height' bmse001328 2 6 . 7.113552 . 'relative height' bmse001328 2 7 . 7.207954 . 'relative height' bmse001328 2 8 . 3.030416 . 'relative height' bmse001328 2 9 . 6.266685 . 'relative height' bmse001328 2 10 . 4.015554 . 'relative height' bmse001328 2 11 . 6.609658 . 'relative height' bmse001328 2 12 . 7.633204 . 'relative height' bmse001328 2 13 . 8.099129 . 'relative height' bmse001328 2 14 . 8.369597 . 'relative height' bmse001328 2 15 . 8.446151 . 'relative height' bmse001328 2 16 . 15.0 . 'relative height' bmse001328 2 17 . 6.861269 . 'relative height' bmse001328 2 18 . 7.106683 . 'relative height' bmse001328 2 19 . 8.38327 . 'relative height' bmse001328 2 20 . 7.0019 . 'relative height' bmse001328 2 21 . 4.117088 . 'relative height' bmse001328 2 22 . 4.312483 . 'relative height' bmse001328 2 23 . 4.631242 . 'relative height' bmse001328 2 24 . 6.234541 . 'relative height' bmse001328 2 25 . 4.283236 . 'relative height' bmse001328 2 26 . 8.219366 . 'relative height' bmse001328 2 27 . 8.168218 . 'relative height' bmse001328 2 28 . 6.081747 . 'relative height' bmse001328 2 29 . 8.219201 . 'relative height' bmse001328 2 30 . 8.089316 . 'relative height' bmse001328 2 31 . 7.695673 . 'relative height' bmse001328 2 32 . 8.966831 . 'relative height' bmse001328 2 33 . 7.391353 . 'relative height' bmse001328 2 34 . 5.9448 . 'relative height' bmse001328 2 35 . 4.312422 . 'relative height' bmse001328 2 36 . 2.577953 . 'relative height' bmse001328 2 37 . 7.600123 . 'relative height' bmse001328 2 38 . 10.86895 . 'relative height' bmse001328 2 39 . 13.88255 . 'relative height' bmse001328 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 . 1 177.021103 . . . . . . . . . . . bmse001328 2 2 . 1 105.983429 . . . . . . . . . . . bmse001328 2 3 . 1 105.671707 . . . . . . . . . . . bmse001328 2 4 . 1 105.64386 . . . . . . . . . . . bmse001328 2 5 . 1 102.982956 . . . . . . . . . . . bmse001328 2 6 . 1 102.258896 . . . . . . . . . . . bmse001328 2 7 . 1 98.464546 . . . . . . . . . . . bmse001328 2 8 . 1 94.535263 . . . . . . . . . . . bmse001328 2 9 . 1 84.283287 . . . . . . . . . . . bmse001328 2 10 . 1 80.8927 . . . . . . . . . . . bmse001328 2 11 . 1 80.791748 . . . . . . . . . . . bmse001328 2 12 . 1 79.830139 . . . . . . . . . . . bmse001328 2 13 . 1 79.41777 . . . . . . . . . . . bmse001328 2 14 . 1 77.964134 . . . . . . . . . . . bmse001328 2 15 . 1 77.785034 . . . . . . . . . . . bmse001328 2 16 . 1 77.550735 . . . . . . . . . . . bmse001328 2 17 . 1 77.044182 . . . . . . . . . . . bmse001328 2 18 . 1 76.505165 . . . . . . . . . . . bmse001328 2 19 . 1 76.179199 . . . . . . . . . . . bmse001328 2 20 . 1 74.589485 . . . . . . . . . . . bmse001328 2 21 . 1 74.093491 . . . . . . . . . . . bmse001328 2 22 . 1 73.842827 . . . . . . . . . . . bmse001328 2 23 . 1 72.974243 . . . . . . . . . . . bmse001328 2 24 . 1 72.949699 . . . . . . . . . . . bmse001328 2 25 . 1 72.877495 . . . . . . . . . . . bmse001328 2 26 . 1 72.140778 . . . . . . . . . . . bmse001328 2 27 . 1 71.83593 . . . . . . . . . . . bmse001328 2 28 . 1 71.338722 . . . . . . . . . . . bmse001328 2 29 . 1 71.202049 . . . . . . . . . . . bmse001328 2 30 . 1 70.761612 . . . . . . . . . . . bmse001328 2 31 . 1 69.215279 . . . . . . . . . . . bmse001328 2 32 . 1 63.865406 . . . . . . . . . . . bmse001328 2 33 . 1 63.695732 . . . . . . . . . . . bmse001328 2 34 . 1 63.089001 . . . . . . . . . . . bmse001328 2 35 . 1 62.753609 . . . . . . . . . . . bmse001328 2 36 . 1 62.621239 . . . . . . . . . . . bmse001328 2 37 . 1 57.716618 . . . . . . . . . . . bmse001328 2 38 . 1 24.865421 . . . . . . . . . . . bmse001328 2 39 . 1 18.007286 . . . . . . . . . . . bmse001328 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 . . . . 8 177.021103 1 . 1 1 1 BMET001328 C8 . . . bmse001328 2 7 1 . . . . 28 98.464546 1 . 1 1 1 BMET001328 C28 . . . bmse001328 2 31 1 . . . . 7 69.215279 1 . 1 1 1 BMET001328 C7 . . . bmse001328 2 37 1 . . . . 13 57.716618 1 . 1 1 1 BMET001328 C13 . . . bmse001328 2 38 1 . . . . 2 24.865421 1 . 1 1 1 BMET001328 C2 . . . bmse001328 2 39 1 . . . . 1 18.007286 1 . 1 1 1 BMET001328 C1 . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 3 2 . . . bmse001328 3 3 . . . bmse001328 3 4 . . . bmse001328 3 5 . . . bmse001328 3 6 . . . bmse001328 3 7 . . . bmse001328 3 8 . . . bmse001328 3 9 . . . bmse001328 3 10 . . . bmse001328 3 11 . . . bmse001328 3 12 . . . bmse001328 3 13 . . . bmse001328 3 14 . . . bmse001328 3 15 . . . bmse001328 3 16 . . . bmse001328 3 17 . . . bmse001328 3 18 . . . bmse001328 3 19 . . . bmse001328 3 20 . . . bmse001328 3 21 . . . bmse001328 3 22 . . . bmse001328 3 23 . . . bmse001328 3 24 . . . bmse001328 3 25 . . . bmse001328 3 26 . . . bmse001328 3 27 . . . bmse001328 3 28 . . . bmse001328 3 29 . . . bmse001328 3 30 . . . bmse001328 3 31 . . . bmse001328 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 8.556882 . 'relative height' bmse001328 3 2 . 6.425084 . 'relative height' bmse001328 3 3 . 4.885065 . 'relative height' bmse001328 3 4 . 8.81 . 'relative height' bmse001328 3 5 . 8.223398 . 'relative height' bmse001328 3 6 . 6.867565 . 'relative height' bmse001328 3 7 . 3.501527 . 'relative height' bmse001328 3 8 . 6.450162 . 'relative height' bmse001328 3 9 . 3.844848 . 'relative height' bmse001328 3 10 . 5.964267 . 'relative height' bmse001328 3 11 . 8.174001 . 'relative height' bmse001328 3 12 . 9.22488 . 'relative height' bmse001328 3 13 . 9.05857 . 'relative height' bmse001328 3 14 . 9.481733 . 'relative height' bmse001328 3 15 . 15.0 . 'relative height' bmse001328 3 16 . 6.622134 . 'relative height' bmse001328 3 17 . 6.917355 . 'relative height' bmse001328 3 18 . 9.243983 . 'relative height' bmse001328 3 19 . 9.263833 . 'relative height' bmse001328 3 20 . 4.163797 . 'relative height' bmse001328 3 21 . 4.422712 . 'relative height' bmse001328 3 22 . 4.543321 . 'relative height' bmse001328 3 23 . 6.689716 . 'relative height' bmse001328 3 24 . 4.342807 . 'relative height' bmse001328 3 25 . 8.5598 . 'relative height' bmse001328 3 26 . 9.752824 . 'relative height' bmse001328 3 27 . 7.055897 . 'relative height' bmse001328 3 28 . 8.904216 . 'relative height' bmse001328 3 29 . 9.184262 . 'relative height' bmse001328 3 30 . 9.215403 . 'relative height' bmse001328 3 31 . 8.28099 . 'relative height' bmse001328 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 . 1 105.980606 . . . . . . . . . . . bmse001328 3 2 . 1 105.668121 . . . . . . . . . . . bmse001328 3 3 . 1 105.641785 . . . . . . . . . . . bmse001328 3 4 . 1 102.979591 . . . . . . . . . . . bmse001328 3 5 . 1 102.256416 . . . . . . . . . . . bmse001328 3 6 . 1 98.461182 . . . . . . . . . . . bmse001328 3 7 . 1 94.532539 . . . . . . . . . . . bmse001328 3 8 . 1 84.27961 . . . . . . . . . . . bmse001328 3 9 . 1 80.885071 . . . . . . . . . . . bmse001328 3 10 . 1 80.783501 . . . . . . . . . . . bmse001328 3 11 . 1 79.824142 . . . . . . . . . . . bmse001328 3 12 . 1 79.415306 . . . . . . . . . . . bmse001328 3 13 . 1 77.960121 . . . . . . . . . . . bmse001328 3 14 . 1 77.780754 . . . . . . . . . . . bmse001328 3 15 . 1 77.546898 . . . . . . . . . . . bmse001328 3 16 . 1 77.04039 . . . . . . . . . . . bmse001328 3 17 . 1 76.501831 . . . . . . . . . . . bmse001328 3 18 . 1 76.174751 . . . . . . . . . . . bmse001328 3 19 . 1 74.585815 . . . . . . . . . . . bmse001328 3 20 . 1 74.091171 . . . . . . . . . . . bmse001328 3 21 . 1 73.838928 . . . . . . . . . . . bmse001328 3 22 . 1 72.970383 . . . . . . . . . . . bmse001328 3 23 . 1 72.947815 . . . . . . . . . . . bmse001328 3 24 . 1 72.874725 . . . . . . . . . . . bmse001328 3 25 . 1 72.135841 . . . . . . . . . . . bmse001328 3 26 . 1 71.831558 . . . . . . . . . . . bmse001328 3 27 . 1 71.337204 . . . . . . . . . . . bmse001328 3 28 . 1 71.198921 . . . . . . . . . . . bmse001328 3 29 . 1 70.758499 . . . . . . . . . . . bmse001328 3 30 . 1 69.21286 . . . . . . . . . . . bmse001328 3 31 . 1 57.714073 . . . . . . . . . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 4 2 . . . bmse001328 4 3 . . . bmse001328 4 4 . . . bmse001328 4 5 . . . bmse001328 4 6 . . . bmse001328 4 7 . . . bmse001328 4 8 . . . bmse001328 4 9 . . . bmse001328 4 10 . . . bmse001328 4 11 . . . bmse001328 4 12 . . . bmse001328 4 13 . . . bmse001328 4 14 . . . bmse001328 4 15 . . . bmse001328 4 16 . . . bmse001328 4 17 . . . bmse001328 4 18 . . . bmse001328 4 19 . . . bmse001328 4 20 . . . bmse001328 4 21 . . . bmse001328 4 22 . . . bmse001328 4 23 . . . bmse001328 4 24 . . . bmse001328 4 25 . . . bmse001328 4 26 . . . bmse001328 4 27 . . . bmse001328 4 28 . . . bmse001328 4 29 . . . bmse001328 4 30 . . . bmse001328 4 31 . . . bmse001328 4 32 . . . bmse001328 4 33 . . . bmse001328 4 34 . . . bmse001328 4 35 . . . bmse001328 4 36 . . . bmse001328 4 37 . . . bmse001328 4 38 . . . bmse001328 4 39 . . . bmse001328 4 40 . . . bmse001328 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 . 7.415926 . 'relative height' bmse001328 4 2 . 5.252962 . 'relative height' bmse001328 4 3 . 3.917763 . 'relative height' bmse001328 4 4 . 7.361672 . 'relative height' bmse001328 4 5 . 6.879915 . 'relative height' bmse001328 4 6 . 5.984655 . 'relative height' bmse001328 4 7 . 3.035933 . 'relative height' bmse001328 4 8 . 5.52972 . 'relative height' bmse001328 4 9 . 3.859699 . 'relative height' bmse001328 4 10 . 3.684267 . 'relative height' bmse001328 4 11 . 5.866579 . 'relative height' bmse001328 4 12 . 6.630908 . 'relative height' bmse001328 4 13 . 8.073672 . 'relative height' bmse001328 4 14 . 7.666406 . 'relative height' bmse001328 4 15 . 7.888765 . 'relative height' bmse001328 4 16 . 12.50747 . 'relative height' bmse001328 4 17 . 6.576225 . 'relative height' bmse001328 4 18 . 5.58102 . 'relative height' bmse001328 4 19 . 7.944518 . 'relative height' bmse001328 4 20 . 7.81523 . 'relative height' bmse001328 4 21 . 4.08574 . 'relative height' bmse001328 4 22 . 4.47749 . 'relative height' bmse001328 4 23 . 3.625538 . 'relative height' bmse001328 4 24 . 5.464433 . 'relative height' bmse001328 4 25 . 3.551548 . 'relative height' bmse001328 4 26 . 7.160222 . 'relative height' bmse001328 4 27 . 8.429187 . 'relative height' bmse001328 4 28 . 3.880835 . 'relative height' bmse001328 4 29 . 5.87155 . 'relative height' bmse001328 4 30 . 7.426324 . 'relative height' bmse001328 4 31 . 8.116172 . 'relative height' bmse001328 4 32 . 8.347412 . 'relative height' bmse001328 4 33 . -10.28624 . 'relative height' bmse001328 4 34 . -7.489548 . 'relative height' bmse001328 4 35 . -7.500695 . 'relative height' bmse001328 4 36 . -5.062517 . 'relative height' bmse001328 4 37 . -3.969441 . 'relative height' bmse001328 4 38 . 6.974812 . 'relative height' bmse001328 4 39 . 15.0 . 'relative height' bmse001328 4 40 . 14.60021 . 'relative height' bmse001328 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 . 1 105.977921 . . . . . . . . . . . bmse001328 4 2 . 1 105.665886 . . . . . . . . . . . bmse001328 4 3 . 1 105.638344 . . . . . . . . . . . bmse001328 4 4 . 1 102.976822 . . . . . . . . . . . bmse001328 4 5 . 1 102.252968 . . . . . . . . . . . bmse001328 4 6 . 1 98.457397 . . . . . . . . . . . bmse001328 4 7 . 1 94.530182 . . . . . . . . . . . bmse001328 4 8 . 1 84.277191 . . . . . . . . . . . bmse001328 4 9 . 1 84.25766 . . . . . . . . . . . bmse001328 4 10 . 1 80.881523 . . . . . . . . . . . bmse001328 4 11 . 1 80.780151 . . . . . . . . . . . bmse001328 4 12 . 1 79.820618 . . . . . . . . . . . bmse001328 4 13 . 1 79.412605 . . . . . . . . . . . bmse001328 4 14 . 1 77.956589 . . . . . . . . . . . bmse001328 4 15 . 1 77.777786 . . . . . . . . . . . bmse001328 4 16 . 1 77.543732 . . . . . . . . . . . bmse001328 4 17 . 1 77.036926 . . . . . . . . . . . bmse001328 4 18 . 1 76.49868 . . . . . . . . . . . bmse001328 4 19 . 1 76.171173 . . . . . . . . . . . bmse001328 4 20 . 1 74.582031 . . . . . . . . . . . bmse001328 4 21 . 1 74.088097 . . . . . . . . . . . bmse001328 4 22 . 1 73.83548 . . . . . . . . . . . bmse001328 4 23 . 1 72.968445 . . . . . . . . . . . bmse001328 4 24 . 1 72.944672 . . . . . . . . . . . bmse001328 4 25 . 1 72.871353 . . . . . . . . . . . bmse001328 4 26 . 1 72.13221 . . . . . . . . . . . bmse001328 4 27 . 1 71.827919 . . . . . . . . . . . bmse001328 4 28 . 1 71.354652 . . . . . . . . . . . bmse001328 4 29 . 1 71.333755 . . . . . . . . . . . bmse001328 4 30 . 1 71.1959 . . . . . . . . . . . bmse001328 4 31 . 1 70.755615 . . . . . . . . . . . bmse001328 4 32 . 1 69.209824 . . . . . . . . . . . bmse001328 4 33 . 1 63.861012 . . . . . . . . . . . bmse001328 4 34 . 1 63.68858 . . . . . . . . . . . bmse001328 4 35 . 1 63.080463 . . . . . . . . . . . bmse001328 4 36 . 1 62.744175 . . . . . . . . . . . bmse001328 4 37 . 1 62.612843 . . . . . . . . . . . bmse001328 4 38 . 1 57.710838 . . . . . . . . . . . bmse001328 4 39 . 1 24.860489 . . . . . . . . . . . bmse001328 4 40 . 1 18.002171 . . . . . . . . . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 5 2 . . . bmse001328 5 3 . . . bmse001328 5 4 . . . bmse001328 5 5 . . . bmse001328 5 6 . . . bmse001328 5 7 . . . bmse001328 5 8 . . . bmse001328 5 9 . . . bmse001328 5 10 . . . bmse001328 5 11 . . . bmse001328 5 12 . . . bmse001328 5 13 . . . bmse001328 5 14 . . . bmse001328 5 15 . . . bmse001328 5 16 . . . bmse001328 5 17 . . . bmse001328 5 18 . . . bmse001328 5 19 . . . bmse001328 5 20 . . . bmse001328 5 21 . . . bmse001328 5 22 . . . bmse001328 5 23 . . . bmse001328 5 24 . . . bmse001328 5 25 . . . bmse001328 5 26 . . . bmse001328 5 27 . . . bmse001328 5 28 . . . bmse001328 5 29 . . . bmse001328 5 30 . . . bmse001328 5 31 . . . bmse001328 5 32 . . . bmse001328 5 33 . . . bmse001328 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 . 109900.8896484375 . 'relative height' bmse001328 5 2 . 127498.978515625 . 'relative height' bmse001328 5 3 . 116856.7353515625 . 'relative height' bmse001328 5 4 . 144951.01953125 . 'relative height' bmse001328 5 5 . 57133.5400390625 . 'relative height' bmse001328 5 6 . 90922.8359375 . 'relative height' bmse001328 5 7 . 108510.154296875 . 'relative height' bmse001328 5 8 . 87144.564453125 . 'relative height' bmse001328 5 9 . 97741.31640625 . 'relative height' bmse001328 5 10 . 107046.298828125 . 'relative height' bmse001328 5 11 . 128234.1318359375 . 'relative height' bmse001328 5 12 . 157197.412109375 . 'relative height' bmse001328 5 13 . 84749.8564453125 . 'relative height' bmse001328 5 14 . 79823.490234375 . 'relative height' bmse001328 5 15 . 109598.52734375 . 'relative height' bmse001328 5 16 . 167681.2392578125 . 'relative height' bmse001328 5 17 . 38428.267578125 . 'relative height' bmse001328 5 18 . 42583.01171875 . 'relative height' bmse001328 5 19 . 96676.10546875 . 'relative height' bmse001328 5 20 . 47986.5654296875 . 'relative height' bmse001328 5 21 . 91729.6015625 . 'relative height' bmse001328 5 22 . 169792.333984375 . 'relative height' bmse001328 5 23 . 124165.7900390625 . 'relative height' bmse001328 5 24 . 81471.3349609375 . 'relative height' bmse001328 5 25 . 93870.205078125 . 'relative height' bmse001328 5 26 . 100661.0146484375 . 'relative height' bmse001328 5 27 . 247066.8037109375 . 'relative height' bmse001328 5 28 . 147641.1513671875 . 'relative height' bmse001328 5 29 . 91140.65234375 . 'relative height' bmse001328 5 30 . 57964.3271484375 . 'relative height' bmse001328 5 31 . 79416.12890625 . 'relative height' bmse001328 5 32 . 335111.357421875 . 'relative height' bmse001328 5 33 . 240322.6435546875 . 'relative height' bmse001328 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 . 1 106.0246253589785 . . . . . . . . . . . bmse001328 5 1 . 2 4.617914476302029 . . . . . . . . . . . bmse001328 5 2 . 1 105.68329859725945 . . . . . . . . . . . bmse001328 5 2 . 2 4.418842267548268 . . . . . . . . . . . bmse001328 5 3 . 1 103.08068203915174 . . . . . . . . . . . bmse001328 5 3 . 2 4.634737479858685 . . . . . . . . . . . bmse001328 5 4 . 1 102.31269682528388 . . . . . . . . . . . bmse001328 5 4 . 2 5.175877427597781 . . . . . . . . . . . bmse001328 5 5 . 1 94.67551053182024 . . . . . . . . . . . bmse001328 5 5 . 2 5.215131102563311 . . . . . . . . . . . bmse001328 5 6 . 1 98.51543660115951 . . . . . . . . . . . bmse001328 5 6 . 2 4.648756649489231 . . . . . . . . . . . bmse001328 5 7 . 1 84.30303677852642 . . . . . . . . . . . bmse001328 5 7 . 2 3.721246860589349 . . . . . . . . . . . bmse001328 5 8 . 1 80.944087656882 . . . . . . . . . . . bmse001328 5 8 . 2 3.6411339034184267 . . . . . . . . . . . bmse001328 5 9 . 1 79.8244379496672 . . . . . . . . . . . bmse001328 5 9 . 2 3.981613971394847 . . . . . . . . . . . bmse001328 5 10 . 1 79.42926746476786 . . . . . . . . . . . bmse001328 5 10 . 2 3.5770435376816887 . . . . . . . . . . . bmse001328 5 11 . 1 77.98030902013693 . . . . . . . . . . . bmse001328 5 11 . 2 3.496930580510766 . . . . . . . . . . . bmse001328 5 12 . 1 77.71686203020404 . . . . . . . . . . . bmse001328 5 12 . 2 3.693207325579526 . . . . . . . . . . . bmse001328 5 13 . 1 77.25582979782148 . . . . . . . . . . . bmse001328 5 13 . 2 3.6211056641256962 . . . . . . . . . . . bmse001328 5 14 . 1 76.53135057550601 . . . . . . . . . . . bmse001328 5 14 . 2 3.2766199482907292 . . . . . . . . . . . bmse001328 5 15 . 1 76.2020418380899 . . . . . . . . . . . bmse001328 5 15 . 2 3.8334050006286406 . . . . . . . . . . . bmse001328 5 16 . 1 74.68722164597575 . . . . . . . . . . . bmse001328 5 16 . 2 3.717241212730803 . . . . . . . . . . . bmse001328 5 17 . 1 74.22618941359318 . . . . . . . . . . . bmse001328 5 17 . 2 3.81337676133591 . . . . . . . . . . . bmse001328 5 18 . 1 73.89688067617706 . . . . . . . . . . . bmse001328 5 18 . 2 3.5690322419645963 . . . . . . . . . . . bmse001328 5 19 . 1 72.97481621141193 . . . . . . . . . . . bmse001328 5 19 . 2 3.5449983548133197 . . . . . . . . . . . bmse001328 5 20 . 1 72.97481621141193 . . . . . . . . . . . bmse001328 5 20 . 2 3.933546197092294 . . . . . . . . . . . bmse001328 5 21 . 1 71.98688999916358 . . . . . . . . . . . bmse001328 5 21 . 2 3.645139551276973 . . . . . . . . . . . bmse001328 5 22 . 1 71.92102825168035 . . . . . . . . . . . bmse001328 5 22 . 2 3.869455831355556 . . . . . . . . . . . bmse001328 5 23 . 1 71.32827252433134 . . . . . . . . . . . bmse001328 5 23 . 2 4.1338285900196 . . . . . . . . . . . bmse001328 5 24 . 1 71.26241077684811 . . . . . . . . . . . bmse001328 5 24 . 2 3.516958819803497 . . . . . . . . . . . bmse001328 5 25 . 1 70.80137854446555 . . . . . . . . . . . bmse001328 5 25 . 2 3.757297691316264 . . . . . . . . . . . bmse001328 5 26 . 1 69.28655835235139 . . . . . . . . . . . bmse001328 5 26 . 2 4.286043208644353 . . . . . . . . . . . bmse001328 5 27 . 1 63.95175680621028 . . . . . . . . . . . bmse001328 5 27 . 2 3.7372694520235337 . . . . . . . . . . . bmse001328 5 28 . 1 63.09555408892837 . . . . . . . . . . . bmse001328 5 28 . 2 3.785337226326087 . . . . . . . . . . . bmse001328 5 29 . 1 62.83210709899547 . . . . . . . . . . . bmse001328 5 29 . 2 3.9295405492337476 . . . . . . . . . . . bmse001328 5 30 . 1 62.76624535151225 . . . . . . . . . . . bmse001328 5 30 . 2 3.8334050006286406 . . . . . . . . . . . bmse001328 5 31 . 1 57.82661429027046 . . . . . . . . . . . bmse001328 5 31 . 2 3.805365465618818 . . . . . . . . . . . bmse001328 5 32 . 1 24.901773685832623 . . . . . . . . . . . bmse001328 5 32 . 2 2.042880407858523 . . . . . . . . . . . bmse001328 5 33 . 1 18.117510933629404 . . . . . . . . . . . bmse001328 5 33 . 2 1.2257282447151139 . . . . . . . . . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 6 2 . . . bmse001328 6 3 . . . bmse001328 6 4 . . . bmse001328 6 5 . . . bmse001328 6 6 . . . bmse001328 6 7 . . . bmse001328 6 8 . . . bmse001328 6 9 . . . bmse001328 6 10 . . . bmse001328 6 11 . . . bmse001328 6 12 . . . bmse001328 6 13 . . . bmse001328 6 14 . . . bmse001328 6 15 . . . bmse001328 6 16 . . . bmse001328 6 17 . . . bmse001328 6 18 . . . bmse001328 6 19 . . . bmse001328 6 20 . . . bmse001328 6 21 . . . bmse001328 6 22 . . . bmse001328 6 23 . . . bmse001328 6 24 . . . bmse001328 6 25 . . . bmse001328 6 26 . . . bmse001328 6 27 . . . bmse001328 6 28 . . . bmse001328 6 29 . . . bmse001328 6 30 . . . bmse001328 6 31 . . . bmse001328 6 32 . . . bmse001328 6 33 . . . bmse001328 6 34 . . . bmse001328 6 35 . . . bmse001328 6 36 . . . bmse001328 6 37 . . . bmse001328 6 38 . . . bmse001328 6 39 . . . bmse001328 6 40 . . . bmse001328 6 41 . . . bmse001328 6 42 . . . bmse001328 6 43 . . . bmse001328 6 44 . . . bmse001328 6 45 . . . bmse001328 6 46 . . . bmse001328 6 47 . . . bmse001328 6 48 . . . bmse001328 6 49 . . . bmse001328 6 50 . . . bmse001328 6 51 . . . bmse001328 6 52 . . . bmse001328 6 53 . . . bmse001328 6 54 . . . bmse001328 6 55 . . . bmse001328 6 56 . . . bmse001328 6 57 . . . bmse001328 6 58 . . . bmse001328 6 59 . . . bmse001328 6 60 . . . bmse001328 6 61 . . . bmse001328 6 62 . . . bmse001328 6 63 . . . bmse001328 6 64 . . . bmse001328 6 65 . . . bmse001328 6 66 . . . bmse001328 6 67 . . . bmse001328 6 68 . . . bmse001328 6 69 . . . bmse001328 6 70 . . . bmse001328 6 71 . . . bmse001328 6 72 . . . bmse001328 6 73 . . . bmse001328 6 74 . . . bmse001328 6 75 . . . bmse001328 6 76 . . . bmse001328 6 77 . . . bmse001328 6 78 . . . bmse001328 6 79 . . . bmse001328 6 80 . . . bmse001328 6 81 . . . bmse001328 6 82 . . . bmse001328 6 83 . . . bmse001328 6 84 . . . bmse001328 6 85 . . . bmse001328 6 86 . . . bmse001328 6 87 . . . bmse001328 6 88 . . . bmse001328 6 89 . . . bmse001328 6 90 . . . bmse001328 6 91 . . . bmse001328 6 92 . . . bmse001328 6 93 . . . bmse001328 6 94 . . . bmse001328 6 95 . . . bmse001328 6 96 . . . bmse001328 6 97 . . . bmse001328 6 98 . . . bmse001328 6 99 . . . bmse001328 6 100 . . . bmse001328 6 101 . . . bmse001328 6 102 . . . bmse001328 6 103 . . . bmse001328 6 104 . . . bmse001328 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 . 0.08603572 . 'relative height' bmse001328 6 2 . 0.09647708 . 'relative height' bmse001328 6 3 . 0.1113369 . 'relative height' bmse001328 6 4 . 0.0861218 . 'relative height' bmse001328 6 5 . 0.1085612 . 'relative height' bmse001328 6 6 . 0.1116124 . 'relative height' bmse001328 6 7 . 0.07838183 . 'relative height' bmse001328 6 8 . 0.07891399 . 'relative height' bmse001328 6 9 . 0.1230144 . 'relative height' bmse001328 6 10 . 0.1262447 . 'relative height' bmse001328 6 11 . 0.1969515 . 'relative height' bmse001328 6 12 . 0.1981021 . 'relative height' bmse001328 6 13 . 0.118742 . 'relative height' bmse001328 6 14 . 0.1320779 . 'relative height' bmse001328 6 15 . 0.0783294 . 'relative height' bmse001328 6 16 . 0.05540861 . 'relative height' bmse001328 6 17 . 0.04003847 . 'relative height' bmse001328 6 18 . 0.05041535 . 'relative height' bmse001328 6 19 . 0.09377637 . 'relative height' bmse001328 6 20 . 0.08428462 . 'relative height' bmse001328 6 21 . 0.09993898 . 'relative height' bmse001328 6 22 . 0.05681799 . 'relative height' bmse001328 6 23 . 0.161307 . 'relative height' bmse001328 6 24 . 0.1008822 . 'relative height' bmse001328 6 25 . 0.05422702 . 'relative height' bmse001328 6 26 . 0.2279952 . 'relative height' bmse001328 6 27 . 0.2416455 . 'relative height' bmse001328 6 28 . 0.1626343 . 'relative height' bmse001328 6 29 . 0.1382401 . 'relative height' bmse001328 6 30 . 0.1664975 . 'relative height' bmse001328 6 31 . 0.1128199 . 'relative height' bmse001328 6 32 . 0.07934546 . 'relative height' bmse001328 6 33 . 0.1026516 . 'relative height' bmse001328 6 34 . 0.1163314 . 'relative height' bmse001328 6 35 . 0.2786384 . 'relative height' bmse001328 6 36 . 0.2441233 . 'relative height' bmse001328 6 37 . 0.1285529 . 'relative height' bmse001328 6 38 . 0.1544886 . 'relative height' bmse001328 6 39 . 0.05007989 . 'relative height' bmse001328 6 40 . 0.1379831 . 'relative height' bmse001328 6 41 . 0.1414689 . 'relative height' bmse001328 6 42 . 0.05712994 . 'relative height' bmse001328 6 43 . 0.1155497 . 'relative height' bmse001328 6 44 . 0.1738038 . 'relative height' bmse001328 6 45 . 0.1391615 . 'relative height' bmse001328 6 46 . 0.06163789 . 'relative height' bmse001328 6 47 . 0.09988487 . 'relative height' bmse001328 6 48 . 0.07121372 . 'relative height' bmse001328 6 49 . 0.05267485 . 'relative height' bmse001328 6 50 . 0.05961054 . 'relative height' bmse001328 6 51 . 0.09384082 . 'relative height' bmse001328 6 52 . 0.1107279 . 'relative height' bmse001328 6 53 . 0.1049575 . 'relative height' bmse001328 6 54 . 0.08941466 . 'relative height' bmse001328 6 55 . 0.06548957 . 'relative height' bmse001328 6 56 . 0.0784415 . 'relative height' bmse001328 6 57 . 0.1029305 . 'relative height' bmse001328 6 58 . 0.3207094 . 'relative height' bmse001328 6 59 . 0.3011789 . 'relative height' bmse001328 6 60 . 0.06822596 . 'relative height' bmse001328 6 61 . 0.07930109 . 'relative height' bmse001328 6 62 . 0.1166416 . 'relative height' bmse001328 6 63 . 0.1300226 . 'relative height' bmse001328 6 64 . 0.1065142 . 'relative height' bmse001328 6 65 . 0.2001415 . 'relative height' bmse001328 6 66 . 0.3533115 . 'relative height' bmse001328 6 67 . 1.046841 . 'relative height' bmse001328 6 68 . 0.7883701 . 'relative height' bmse001328 6 69 . 0.2965548 . 'relative height' bmse001328 6 70 . 0.2228923 . 'relative height' bmse001328 6 71 . 0.2635508 . 'relative height' bmse001328 6 72 . 0.2269325 . 'relative height' bmse001328 6 73 . 0.3246278 . 'relative height' bmse001328 6 74 . 0.2328326 . 'relative height' bmse001328 6 75 . 0.7271632 . 'relative height' bmse001328 6 76 . 0.2609076 . 'relative height' bmse001328 6 77 . 0.3914148 . 'relative height' bmse001328 6 78 . 0.2227266 . 'relative height' bmse001328 6 79 . 0.2217402 . 'relative height' bmse001328 6 80 . 0.09136372 . 'relative height' bmse001328 6 81 . 0.0887203 . 'relative height' bmse001328 6 82 . 0.169001 . 'relative height' bmse001328 6 83 . 0.1691845 . 'relative height' bmse001328 6 84 . 0.1581949 . 'relative height' bmse001328 6 85 . 0.1578668 . 'relative height' bmse001328 6 86 . 0.1508869 . 'relative height' bmse001328 6 87 . 0.0760811 . 'relative height' bmse001328 6 88 . 0.02864612 . 'relative height' bmse001328 6 89 . 0.05900886 . 'relative height' bmse001328 6 90 . 0.06218831 . 'relative height' bmse001328 6 91 . 0.03332359 . 'relative height' bmse001328 6 92 . 0.1120131 . 'relative height' bmse001328 6 93 . 0.2593606 . 'relative height' bmse001328 6 94 . 0.3713269 . 'relative height' bmse001328 6 95 . 0.2850515 . 'relative height' bmse001328 6 96 . 0.1563476 . 'relative height' bmse001328 6 97 . 0.02208773 . 'relative height' bmse001328 6 98 . 1.127347 . 'relative height' bmse001328 6 99 . 1.27139 . 'relative height' bmse001328 6 100 . 0.1288662 . 'relative height' bmse001328 6 101 . 0.1286445 . 'relative height' bmse001328 6 102 . 0.1229752 . 'relative height' bmse001328 6 103 . 0.710393 . 'relative height' bmse001328 6 104 . 0.7425954 . 'relative height' bmse001328 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 7.749409 . . . . . . . . . . . bmse001328 6 2 . 1 7.738185 . . . . . . . . . . . bmse001328 6 3 . 1 7.732791 . . . . . . . . . . . bmse001328 6 4 . 1 7.721973 . . . . . . . . . . . bmse001328 6 5 . 1 6.702428 . . . . . . . . . . . bmse001328 6 6 . 1 6.68949 . . . . . . . . . . . bmse001328 6 7 . 1 6.362494 . . . . . . . . . . . bmse001328 6 8 . 1 6.353299 . . . . . . . . . . . bmse001328 6 9 . 1 5.020106 . . . . . . . . . . . bmse001328 6 10 . 1 5.010329 . . . . . . . . . . . bmse001328 6 11 . 1 4.988287 . . . . . . . . . . . bmse001328 6 12 . 1 4.982449 . . . . . . . . . . . bmse001328 6 13 . 1 4.916384 . . . . . . . . . . . bmse001328 6 14 . 1 4.907173 . . . . . . . . . . . bmse001328 6 15 . 1 4.895046 . . . . . . . . . . . bmse001328 6 16 . 1 4.886948 . . . . . . . . . . . bmse001328 6 17 . 1 4.606426 . . . . . . . . . . . bmse001328 6 18 . 1 4.594171 . . . . . . . . . . . bmse001328 6 19 . 1 4.583951 . . . . . . . . . . . bmse001328 6 20 . 1 4.578452 . . . . . . . . . . . bmse001328 6 21 . 1 4.5664 . . . . . . . . . . . bmse001328 6 22 . 1 4.553893 . . . . . . . . . . . bmse001328 6 23 . 1 4.529985 . . . . . . . . . . . bmse001328 6 24 . 1 4.519046 . . . . . . . . . . . bmse001328 6 25 . 1 4.506818 . . . . . . . . . . . bmse001328 6 26 . 1 4.442536 . . . . . . . . . . . bmse001328 6 27 . 1 4.429847 . . . . . . . . . . . bmse001328 6 28 . 1 4.422731 . . . . . . . . . . . bmse001328 6 29 . 1 4.350464 . . . . . . . . . . . bmse001328 6 30 . 1 4.340397 . . . . . . . . . . . bmse001328 6 31 . 1 4.330744 . . . . . . . . . . . bmse001328 6 32 . 1 4.315996 . . . . . . . . . . . bmse001328 6 33 . 1 4.272671 . . . . . . . . . . . bmse001328 6 34 . 1 4.257633 . . . . . . . . . . . bmse001328 6 35 . 1 4.246591 . . . . . . . . . . . bmse001328 6 36 . 1 4.237861 . . . . . . . . . . . bmse001328 6 37 . 1 4.230412 . . . . . . . . . . . bmse001328 6 38 . 1 4.142927 . . . . . . . . . . . bmse001328 6 39 . 1 4.076 . . . . . . . . . . . bmse001328 6 40 . 1 4.063741 . . . . . . . . . . . bmse001328 6 41 . 1 4.050793 . . . . . . . . . . . bmse001328 6 42 . 1 4.037824 . . . . . . . . . . . bmse001328 6 43 . 1 3.841003 . . . . . . . . . . . bmse001328 6 44 . 1 3.833842 . . . . . . . . . . . bmse001328 6 45 . 1 3.827126 . . . . . . . . . . . bmse001328 6 46 . 1 3.808133 . . . . . . . . . . . bmse001328 6 47 . 1 3.790424 . . . . . . . . . . . bmse001328 6 48 . 1 3.771248 . . . . . . . . . . . bmse001328 6 49 . 1 3.746792 . . . . . . . . . . . bmse001328 6 50 . 1 3.735683 . . . . . . . . . . . bmse001328 6 51 . 1 3.725904 . . . . . . . . . . . bmse001328 6 52 . 1 3.719505 . . . . . . . . . . . bmse001328 6 53 . 1 3.713441 . . . . . . . . . . . bmse001328 6 54 . 1 3.700002 . . . . . . . . . . . bmse001328 6 55 . 1 3.693279 . . . . . . . . . . . bmse001328 6 56 . 1 3.674905 . . . . . . . . . . . bmse001328 6 57 . 1 3.663111 . . . . . . . . . . . bmse001328 6 58 . 1 3.638849 . . . . . . . . . . . bmse001328 6 59 . 1 3.634301 . . . . . . . . . . . bmse001328 6 60 . 1 3.600997 . . . . . . . . . . . bmse001328 6 61 . 1 3.592143 . . . . . . . . . . . bmse001328 6 62 . 1 3.57809 . . . . . . . . . . . bmse001328 6 63 . 1 3.557511 . . . . . . . . . . . bmse001328 6 64 . 1 3.546139 . . . . . . . . . . . bmse001328 6 65 . 1 3.535501 . . . . . . . . . . . bmse001328 6 66 . 1 3.524678 . . . . . . . . . . . bmse001328 6 67 . 1 3.494462 . . . . . . . . . . . bmse001328 6 68 . 1 3.483086 . . . . . . . . . . . bmse001328 6 69 . 1 3.445997 . . . . . . . . . . . bmse001328 6 70 . 1 3.440497 . . . . . . . . . . . bmse001328 6 71 . 1 3.431435 . . . . . . . . . . . bmse001328 6 72 . 1 3.426377 . . . . . . . . . . . bmse001328 6 73 . 1 3.41956 . . . . . . . . . . . bmse001328 6 74 . 1 3.406979 . . . . . . . . . . . bmse001328 6 75 . 1 3.355887 . . . . . . . . . . . bmse001328 6 76 . 1 3.296436 . . . . . . . . . . . bmse001328 6 77 . 1 3.277544 . . . . . . . . . . . bmse001328 6 78 . 1 3.265735 . . . . . . . . . . . bmse001328 6 79 . 1 3.261363 . . . . . . . . . . . bmse001328 6 80 . 1 3.209042 . . . . . . . . . . . bmse001328 6 81 . 1 3.205498 . . . . . . . . . . . bmse001328 6 82 . 1 3.186113 . . . . . . . . . . . bmse001328 6 83 . 1 3.169595 . . . . . . . . . . . bmse001328 6 84 . 1 3.157972 . . . . . . . . . . . bmse001328 6 85 . 1 3.153943 . . . . . . . . . . . bmse001328 6 86 . 1 3.14632 . . . . . . . . . . . bmse001328 6 87 . 1 3.129646 . . . . . . . . . . . bmse001328 6 88 . 1 2.971654 . . . . . . . . . . . bmse001328 6 89 . 1 2.955496 . . . . . . . . . . . bmse001328 6 90 . 1 2.945455 . . . . . . . . . . . bmse001328 6 91 . 1 2.929263 . . . . . . . . . . . bmse001328 6 92 . 1 2.512792 . . . . . . . . . . . bmse001328 6 93 . 1 2.509238 . . . . . . . . . . . bmse001328 6 94 . 1 2.505667 . . . . . . . . . . . bmse001328 6 95 . 1 2.502064 . . . . . . . . . . . bmse001328 6 96 . 1 2.498577 . . . . . . . . . . . bmse001328 6 97 . 1 1.843576 . . . . . . . . . . . bmse001328 6 98 . 1 1.819112 . . . . . . . . . . . bmse001328 6 99 . 1 1.816933 . . . . . . . . . . . bmse001328 6 100 . 1 1.756134 . . . . . . . . . . . bmse001328 6 101 . 1 1.75544 . . . . . . . . . . . bmse001328 6 102 . 1 1.233531 . . . . . . . . . . . bmse001328 6 103 . 1 1.038261 . . . . . . . . . . . bmse001328 6 104 . 1 1.025395 . . . . . . . . . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 7 2 . . . bmse001328 7 3 . . . bmse001328 7 4 . . . bmse001328 7 5 . . . bmse001328 7 6 . . . bmse001328 7 7 . . . bmse001328 7 8 . . . bmse001328 7 9 . . . bmse001328 7 10 . . . bmse001328 7 11 . . . bmse001328 7 12 . . . bmse001328 7 13 . . . bmse001328 7 14 . . . bmse001328 7 15 . . . bmse001328 7 16 . . . bmse001328 7 17 . . . bmse001328 7 18 . . . bmse001328 7 19 . . . bmse001328 7 20 . . . bmse001328 7 21 . . . bmse001328 7 22 . . . bmse001328 7 23 . . . bmse001328 7 24 . . . bmse001328 7 25 . . . bmse001328 7 26 . . . bmse001328 7 27 . . . bmse001328 7 28 . . . bmse001328 7 29 . . . bmse001328 7 30 . . . bmse001328 7 31 . . . bmse001328 7 32 . . . bmse001328 7 33 . . . bmse001328 7 34 . . . bmse001328 7 35 . . . bmse001328 7 36 . . . bmse001328 7 37 . . . bmse001328 7 38 . . . bmse001328 7 39 . . . bmse001328 7 40 . . . bmse001328 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 . 0.08681263 . 'relative height' bmse001328 7 2 . 0.06358135 . 'relative height' bmse001328 7 3 . 0.06398496 . 'relative height' bmse001328 7 4 . 0.07465711 . 'relative height' bmse001328 7 5 . 0.102578 . 'relative height' bmse001328 7 6 . 0.1168704 . 'relative height' bmse001328 7 7 . 0.1185627 . 'relative height' bmse001328 7 8 . 0.08961504 . 'relative height' bmse001328 7 9 . 0.05181267 . 'relative height' bmse001328 7 10 . 0.06529843 . 'relative height' bmse001328 7 11 . 0.05126254 . 'relative height' bmse001328 7 12 . 0.06112893 . 'relative height' bmse001328 7 13 . 0.07673761 . 'relative height' bmse001328 7 14 . 0.1047507 . 'relative height' bmse001328 7 15 . 0.1150537 . 'relative height' bmse001328 7 16 . 0.1096082 . 'relative height' bmse001328 7 17 . 0.1201637 . 'relative height' bmse001328 7 18 . 0.09242934 . 'relative height' bmse001328 7 19 . 0.0840434 . 'relative height' bmse001328 7 20 . 0.08885578 . 'relative height' bmse001328 7 21 . 0.08160646 . 'relative height' bmse001328 7 22 . 0.1177731 . 'relative height' bmse001328 7 23 . 0.06691606 . 'relative height' bmse001328 7 24 . 0.1215046 . 'relative height' bmse001328 7 25 . 0.0719663 . 'relative height' bmse001328 7 26 . 0.07429399 . 'relative height' bmse001328 7 27 . 0.06951272 . 'relative height' bmse001328 7 28 . 0.1731537 . 'relative height' bmse001328 7 29 . 0.1174423 . 'relative height' bmse001328 7 30 . 0.2053227 . 'relative height' bmse001328 7 31 . 0.06337602 . 'relative height' bmse001328 7 32 . 0.0712397 . 'relative height' bmse001328 7 33 . 0.122322 . 'relative height' bmse001328 7 34 . 0.08408212 . 'relative height' bmse001328 7 35 . 0.06965686 . 'relative height' bmse001328 7 36 . 0.06316289 . 'relative height' bmse001328 7 37 . 0.2737254 . 'relative height' bmse001328 7 38 . 0.09462569 . 'relative height' bmse001328 7 39 . 0.1844415 . 'relative height' bmse001328 7 40 . 0.2924958 . 'relative height' bmse001328 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 . 1 170.188446 . . . . . . . . . . . bmse001328 7 2 . 1 170.156403 . . . . . . . . . . . bmse001328 7 3 . 1 103.405106 . . . . . . . . . . . bmse001328 7 4 . 1 103.354256 . . . . . . . . . . . bmse001328 7 5 . 1 102.595032 . . . . . . . . . . . bmse001328 7 6 . 1 100.669983 . . . . . . . . . . . bmse001328 7 7 . 1 99.819908 . . . . . . . . . . . bmse001328 7 8 . 1 96.653786 . . . . . . . . . . . bmse001328 7 9 . 1 92.060707 . . . . . . . . . . . bmse001328 7 10 . 1 81.766869 . . . . . . . . . . . bmse001328 7 11 . 1 81.651321 . . . . . . . . . . . bmse001328 7 12 . 1 81.337212 . . . . . . . . . . . bmse001328 7 13 . 1 80.990616 . . . . . . . . . . . bmse001328 7 14 . 1 80.293694 . . . . . . . . . . . bmse001328 7 15 . 1 76.521706 . . . . . . . . . . . bmse001328 7 16 . 1 76.211105 . . . . . . . . . . . bmse001328 7 17 . 1 75.649094 . . . . . . . . . . . bmse001328 7 18 . 1 75.14991 . . . . . . . . . . . bmse001328 7 19 . 1 74.984901 . . . . . . . . . . . bmse001328 7 20 . 1 74.68692 . . . . . . . . . . . bmse001328 7 21 . 1 74.501183 . . . . . . . . . . . bmse001328 7 22 . 1 74.0495 . . . . . . . . . . . bmse001328 7 23 . 1 72.122032 . . . . . . . . . . . bmse001328 7 24 . 1 71.486046 . . . . . . . . . . . bmse001328 7 25 . 1 71.358521 . . . . . . . . . . . bmse001328 7 26 . 1 69.775719 . . . . . . . . . . . bmse001328 7 27 . 1 69.719521 . . . . . . . . . . . bmse001328 7 28 . 1 69.649895 . . . . . . . . . . . bmse001328 7 29 . 1 68.717278 . . . . . . . . . . . bmse001328 7 30 . 1 68.256332 . . . . . . . . . . . bmse001328 7 31 . 1 67.133598 . . . . . . . . . . . bmse001328 7 32 . 1 67.102051 . . . . . . . . . . . bmse001328 7 33 . 1 66.014977 . . . . . . . . . . . bmse001328 7 34 . 1 60.798634 . . . . . . . . . . . bmse001328 7 35 . 1 60.599319 . . . . . . . . . . . bmse001328 7 36 . 1 60.531029 . . . . . . . . . . . bmse001328 7 37 . 1 60.342964 . . . . . . . . . . . bmse001328 7 38 . 1 54.88541 . . . . . . . . . . . bmse001328 7 39 . 1 23.255695 . . . . . . . . . . . bmse001328 7 40 . 1 16.497631 . . . . . . . . . . . bmse001328 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 . . . . 8 170.188446 1 . 1 1 1 BMET001328 C8 . . . bmse001328 7 8 1 . . . . 28 96.653786 1 . 1 1 1 BMET001328 C28 . . . bmse001328 7 33 1 . . . . 7 66.014977 1 . 1 1 1 BMET001328 C7 . . . bmse001328 7 38 1 . . . . 13 54.88541 1 . 1 1 1 BMET001328 C13 . . . bmse001328 7 39 1 . . . . 2 23.255695 1 . 1 1 1 BMET001328 C2 . . . bmse001328 7 40 1 . . . . 1 16.497631 1 . 1 1 1 BMET001328 C1 . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 8 2 . . . bmse001328 8 3 . . . bmse001328 8 4 . . . bmse001328 8 5 . . . bmse001328 8 6 . . . bmse001328 8 7 . . . bmse001328 8 8 . . . bmse001328 8 9 . . . bmse001328 8 10 . . . bmse001328 8 11 . . . bmse001328 8 12 . . . bmse001328 8 13 . . . bmse001328 8 14 . . . bmse001328 8 15 . . . bmse001328 8 16 . . . bmse001328 8 17 . . . bmse001328 8 18 . . . bmse001328 8 19 . . . bmse001328 8 20 . . . bmse001328 8 21 . . . bmse001328 8 22 . . . bmse001328 8 23 . . . bmse001328 8 24 . . . bmse001328 8 25 . . . bmse001328 8 26 . . . bmse001328 8 27 . . . bmse001328 8 28 . . . bmse001328 8 29 . . . bmse001328 8 30 . . . bmse001328 8 31 . . . bmse001328 8 32 . . . bmse001328 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 . 3.94736 . 'relative height' bmse001328 8 2 . 5.257783 . 'relative height' bmse001328 8 3 . 7.162262 . 'relative height' bmse001328 8 4 . 8.009071 . 'relative height' bmse001328 8 5 . 7.97595 . 'relative height' bmse001328 8 6 . 5.616217 . 'relative height' bmse001328 8 7 . 3.662169 . 'relative height' bmse001328 8 8 . 4.163364 . 'relative height' bmse001328 8 9 . 3.459996 . 'relative height' bmse001328 8 10 . 4.050807 . 'relative height' bmse001328 8 11 . 4.606978 . 'relative height' bmse001328 8 12 . 7.139741 . 'relative height' bmse001328 8 13 . 7.903038 . 'relative height' bmse001328 8 14 . 7.383157 . 'relative height' bmse001328 8 15 . 8.442846 . 'relative height' bmse001328 8 16 . 6.341997 . 'relative height' bmse001328 8 17 . 5.311405 . 'relative height' bmse001328 8 18 . 5.351429 . 'relative height' bmse001328 8 19 . 5.518325 . 'relative height' bmse001328 8 20 . 7.696435 . 'relative height' bmse001328 8 21 . 4.269843 . 'relative height' bmse001328 8 22 . 8.589428 . 'relative height' bmse001328 8 23 . 4.718765 . 'relative height' bmse001328 8 24 . 4.860889 . 'relative height' bmse001328 8 25 . 4.528107 . 'relative height' bmse001328 8 26 . 11.52068 . 'relative height' bmse001328 8 27 . 7.957165 . 'relative height' bmse001328 8 28 . 15.0 . 'relative height' bmse001328 8 29 . 4.727393 . 'relative height' bmse001328 8 30 . 5.509249 . 'relative height' bmse001328 8 31 . 8.528746 . 'relative height' bmse001328 8 32 . 6.672092 . 'relative height' bmse001328 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 . 1 103.144264 . . . . . . . . . . . bmse001328 8 2 . 1 103.093414 . . . . . . . . . . . bmse001328 8 3 . 1 102.334198 . . . . . . . . . . . bmse001328 8 4 . 1 100.409859 . . . . . . . . . . . bmse001328 8 5 . 1 99.55928 . . . . . . . . . . . bmse001328 8 6 . 1 96.393379 . . . . . . . . . . . bmse001328 8 7 . 1 91.800743 . . . . . . . . . . . bmse001328 8 8 . 1 81.506905 . . . . . . . . . . . bmse001328 8 9 . 1 81.3918 . . . . . . . . . . . bmse001328 8 10 . 1 81.078186 . . . . . . . . . . . bmse001328 8 11 . 1 80.731506 . . . . . . . . . . . bmse001328 8 12 . 1 80.033844 . . . . . . . . . . . bmse001328 8 13 . 1 76.261795 . . . . . . . . . . . bmse001328 8 14 . 1 75.951027 . . . . . . . . . . . bmse001328 8 15 . 1 75.389877 . . . . . . . . . . . bmse001328 8 16 . 1 74.89222 . . . . . . . . . . . bmse001328 8 17 . 1 74.726532 . . . . . . . . . . . bmse001328 8 18 . 1 74.42823 . . . . . . . . . . . bmse001328 8 19 . 1 74.242371 . . . . . . . . . . . bmse001328 8 20 . 1 73.790169 . . . . . . . . . . . bmse001328 8 21 . 1 71.862953 . . . . . . . . . . . bmse001328 8 22 . 1 71.227852 . . . . . . . . . . . bmse001328 8 23 . 1 71.100319 . . . . . . . . . . . bmse001328 8 24 . 1 69.516884 . . . . . . . . . . . bmse001328 8 25 . 1 69.460838 . . . . . . . . . . . bmse001328 8 26 . 1 69.3909 . . . . . . . . . . . bmse001328 8 27 . 1 68.458557 . . . . . . . . . . . bmse001328 8 28 . 1 67.997742 . . . . . . . . . . . bmse001328 8 29 . 1 66.874374 . . . . . . . . . . . bmse001328 8 30 . 1 66.843803 . . . . . . . . . . . bmse001328 8 31 . 1 65.756752 . . . . . . . . . . . bmse001328 8 32 . 1 54.627514 . . . . . . . . . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 9 2 . . . bmse001328 9 3 . . . bmse001328 9 4 . . . bmse001328 9 5 . . . bmse001328 9 6 . . . bmse001328 9 7 . . . bmse001328 9 8 . . . bmse001328 9 9 . . . bmse001328 9 10 . . . bmse001328 9 11 . . . bmse001328 9 12 . . . bmse001328 9 13 . . . bmse001328 9 14 . . . bmse001328 9 15 . . . bmse001328 9 16 . . . bmse001328 9 17 . . . bmse001328 9 18 . . . bmse001328 9 19 . . . bmse001328 9 20 . . . bmse001328 9 21 . . . bmse001328 9 22 . . . bmse001328 9 23 . . . bmse001328 9 24 . . . bmse001328 9 25 . . . bmse001328 9 26 . . . bmse001328 9 27 . . . bmse001328 9 28 . . . bmse001328 9 29 . . . bmse001328 9 30 . . . bmse001328 9 31 . . . bmse001328 9 32 . . . bmse001328 9 33 . . . bmse001328 9 34 . . . bmse001328 9 35 . . . bmse001328 9 36 . . . bmse001328 9 37 . . . bmse001328 9 38 . . . bmse001328 9 39 . . . bmse001328 9 40 . . . bmse001328 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 . 2.824028 . 'relative height' bmse001328 9 2 . 3.440203 . 'relative height' bmse001328 9 3 . 4.574884 . 'relative height' bmse001328 9 4 . 5.620076 . 'relative height' bmse001328 9 5 . 5.45122 . 'relative height' bmse001328 9 6 . 4.092081 . 'relative height' bmse001328 9 7 . 2.496528 . 'relative height' bmse001328 9 8 . 2.94489 . 'relative height' bmse001328 9 9 . 2.450181 . 'relative height' bmse001328 9 10 . 3.015731 . 'relative height' bmse001328 9 11 . 3.209598 . 'relative height' bmse001328 9 12 . 4.839841 . 'relative height' bmse001328 9 13 . 5.534742 . 'relative height' bmse001328 9 14 . 4.574507 . 'relative height' bmse001328 9 15 . 5.823182 . 'relative height' bmse001328 9 16 . 3.99639 . 'relative height' bmse001328 9 17 . 3.644278 . 'relative height' bmse001328 9 18 . 3.870878 . 'relative height' bmse001328 9 19 . 3.829536 . 'relative height' bmse001328 9 20 . 4.092181 . 'relative height' bmse001328 9 21 . 5.177199 . 'relative height' bmse001328 9 22 . 2.992235 . 'relative height' bmse001328 9 23 . 5.856623 . 'relative height' bmse001328 9 24 . 3.481856 . 'relative height' bmse001328 9 25 . 3.453994 . 'relative height' bmse001328 9 26 . 2.858272 . 'relative height' bmse001328 9 27 . 7.587283 . 'relative height' bmse001328 9 28 . 5.355884 . 'relative height' bmse001328 9 29 . 9.825278 . 'relative height' bmse001328 9 30 . 2.976413 . 'relative height' bmse001328 9 31 . 3.566677 . 'relative height' bmse001328 9 32 . 5.86364 . 'relative height' bmse001328 9 33 . -5.028921 . 'relative height' bmse001328 9 34 . -4.040816 . 'relative height' bmse001328 9 35 . -3.887767 . 'relative height' bmse001328 9 36 . -8.132914 . 'relative height' bmse001328 9 37 . -15.0 . 'relative height' bmse001328 9 38 . 4.455641 . 'relative height' bmse001328 9 39 . 13.86093 . 'relative height' bmse001328 9 40 . 14.3261 . 'relative height' bmse001328 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 . 1 103.148857 . . . . . . . . . . . bmse001328 9 2 . 1 103.096367 . . . . . . . . . . . bmse001328 9 3 . 1 102.338394 . . . . . . . . . . . bmse001328 9 4 . 1 100.413506 . . . . . . . . . . . bmse001328 9 5 . 1 99.562553 . . . . . . . . . . . bmse001328 9 6 . 1 96.396126 . . . . . . . . . . . bmse001328 9 7 . 1 91.804718 . . . . . . . . . . . bmse001328 9 8 . 1 81.50985 . . . . . . . . . . . bmse001328 9 9 . 1 81.393715 . . . . . . . . . . . bmse001328 9 10 . 1 81.081238 . . . . . . . . . . . bmse001328 9 11 . 1 80.734634 . . . . . . . . . . . bmse001328 9 12 . 1 80.036697 . . . . . . . . . . . bmse001328 9 13 . 1 76.263947 . . . . . . . . . . . bmse001328 9 14 . 1 75.953789 . . . . . . . . . . . bmse001328 9 15 . 1 75.392548 . . . . . . . . . . . bmse001328 9 16 . 1 74.896439 . . . . . . . . . . . bmse001328 9 17 . 1 74.882446 . . . . . . . . . . . bmse001328 9 18 . 1 74.728882 . . . . . . . . . . . bmse001328 9 19 . 1 74.430267 . . . . . . . . . . . bmse001328 9 20 . 1 74.244896 . . . . . . . . . . . bmse001328 9 21 . 1 73.792267 . . . . . . . . . . . bmse001328 9 22 . 1 71.865234 . . . . . . . . . . . bmse001328 9 23 . 1 71.230347 . . . . . . . . . . . bmse001328 9 24 . 1 71.10244 . . . . . . . . . . . bmse001328 9 25 . 1 69.519432 . . . . . . . . . . . bmse001328 9 26 . 1 69.462555 . . . . . . . . . . . bmse001328 9 27 . 1 69.392273 . . . . . . . . . . . bmse001328 9 28 . 1 68.460709 . . . . . . . . . . . bmse001328 9 29 . 1 68.000191 . . . . . . . . . . . bmse001328 9 30 . 1 66.877472 . . . . . . . . . . . bmse001328 9 31 . 1 66.844742 . . . . . . . . . . . bmse001328 9 32 . 1 65.758804 . . . . . . . . . . . bmse001328 9 33 . 1 60.54266 . . . . . . . . . . . bmse001328 9 34 . 1 60.342422 . . . . . . . . . . . bmse001328 9 35 . 1 60.273602 . . . . . . . . . . . bmse001328 9 36 . 1 60.108379 . . . . . . . . . . . bmse001328 9 37 . 1 60.085247 . . . . . . . . . . . bmse001328 9 38 . 1 54.62854 . . . . . . . . . . . bmse001328 9 39 . 1 22.998596 . . . . . . . . . . . bmse001328 9 40 . 1 16.242405 . . . . . . . . . . . bmse001328 9 stop_ save_