data_bmse001327 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001327 _Entry.Title ; Lacto-N-tetraose ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2019-10-02 _Entry.Accession_date 2019-10-02 _Entry.Last_release_date 2019-10-02 _Entry.Original_release_date 2019-10-02 _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/BMSE001327 _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 bmse001327 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. . . . bmse001327 2 Paulo Cobra P. F. . . bmse001327 3 John Markley J. L. . . bmse001327 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 bmse001327 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 bmse001327 spectral_peak_list 10 bmse001327 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 52 bmse001327 '1H chemical shifts' 62 bmse001327 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 . . 2019-10-02 . original BMRB . bmse001327 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 bmse001327_nom.svg SVG bmse001327_nom.svg . . 'molecule image with all atom labels' bmse001327 2 bmse001327.svg SVG bmse001327.svg . . 'molecule image' bmse001327 3 bmse001327.sdf SDF bmse001327.sdf . . 'molecule structure file' bmse001327 4 bmse001327.png PNG bmse001327.png . . 'molecule image' bmse001327 5 bmse001327.mol MOL bmse001327.mol . . 'molecule structure file' bmse001327 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse001327 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.12018/BMSE001327 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Lacto-N-tetraose ; _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. . . . bmse001327 1 2 Paulo Cobra P. F. . . bmse001327 1 3 John Markley J. L. . . bmse001327 1 stop_ save_ save_citation_pubmed _Citation.Sf_category citations _Citation.Sf_framecode citation_pubmed _Citation.Entry_ID bmse001327 _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. . . bmse001327 2 2 Tanya Barrett T. . . . bmse001327 2 3 Dennis Benson D. A. . . bmse001327 2 4 Stephen Bryant S. H. . . bmse001327 2 5 Kathi Canese K. . . . bmse001327 2 6 Vyacheslav Chetvenin V. . . . bmse001327 2 7 Deanna Church D. M. . . bmse001327 2 8 Michael DiCuccio M. . . . bmse001327 2 9 Ron Edgar R. . . . bmse001327 2 10 Scott Federhen S. . . . bmse001327 2 11 Lewis Geer L. Y. . . bmse001327 2 12 Yuri Kapustin Y. . . . bmse001327 2 13 Oleg Khovayko O. . . . bmse001327 2 14 David Landsman D. . . . bmse001327 2 15 David Lipman D. J. . . bmse001327 2 16 Thomas Madden T. L. . . bmse001327 2 17 Donna Maglott D. R. . . bmse001327 2 18 James Ostell J. . . . bmse001327 2 19 Vadim Miller V. . . . bmse001327 2 20 Kim Pruitt K. D. . . bmse001327 2 21 Gregory Schuler G. D. . . bmse001327 2 22 Edwin Sequeira E. . . . bmse001327 2 23 Steven Sherry S. T. . . bmse001327 2 24 Karl Sirotkin K. . . . bmse001327 2 25 Alexandre Souvorov A. . . . bmse001327 2 26 Grigory Starchenko G. . . . bmse001327 2 27 Roman Tatusov R. L. . . bmse001327 2 28 Tatiana Tatusova T. A. . . bmse001327 2 29 Lukas Wagner L. . . . bmse001327 2 30 Eugene Yaschenko E. . . . bmse001327 2 stop_ save_ save_citation_alatis _Citation.Sf_category citations _Citation.Sf_framecode citation_alatis _Citation.Entry_ID bmse001327 _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. . . . bmse001327 3 2 William Westler W. M. . . bmse001327 3 3 John Markley J. L. . . bmse001327 3 4 Hamid Eghbalnia H. R. . . bmse001327 3 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001327 _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 . bmse001327 4 2 M. Jofre M. F. . . bmse001327 4 3 James Ellinger J. J. . . bmse001327 4 4 William Westler W. M. . . bmse001327 4 5 John Markley J. L. . . bmse001327 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001327 _Assembly.ID 1 _Assembly.Name Lacto-N-tetraose _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-tetraose 1 $entity_1 . . yes native no no . . . bmse001327 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 BMET001327 . C1 C . . . . . . . . . bmse001327 1 2 1 1 1 1 BMET001327 . C2 C . . . . . . . . . bmse001327 1 3 1 1 1 1 BMET001327 . C3 C . . . . . . . . . bmse001327 1 4 1 1 1 1 BMET001327 . C4 C . . . . . . . . . bmse001327 1 5 1 1 1 1 BMET001327 . C5 C . . . . . . . . . bmse001327 1 6 1 1 1 1 BMET001327 . C6 C . . . . . . . . . bmse001327 1 7 1 1 1 1 BMET001327 . C7 C . . . . . . . . . bmse001327 1 8 1 1 1 1 BMET001327 . C8 C . . . . . . . . . bmse001327 1 9 1 1 1 1 BMET001327 . C9 C . . . . . . . . . bmse001327 1 10 1 1 1 1 BMET001327 . C10 C . . . . . . . . . bmse001327 1 11 1 1 1 1 BMET001327 . C11 C . . . . . . . . . bmse001327 1 12 1 1 1 1 BMET001327 . C12 C . . . . . . . . . bmse001327 1 13 1 1 1 1 BMET001327 . C13 C . . . . . . . . . bmse001327 1 14 1 1 1 1 BMET001327 . C14 C . . . . . . . . . bmse001327 1 15 1 1 1 1 BMET001327 . C15 C . . . . . . . . . bmse001327 1 16 1 1 1 1 BMET001327 . C16 C . . . . . . . . . bmse001327 1 17 1 1 1 1 BMET001327 . C17 C . . . . . . . . . bmse001327 1 18 1 1 1 1 BMET001327 . C18 C . . . . . . . . . bmse001327 1 19 1 1 1 1 BMET001327 . C19 C . . . . . . . . . bmse001327 1 20 1 1 1 1 BMET001327 . C20 C . . . . . . . . . bmse001327 1 21 1 1 1 1 BMET001327 . C21 C . . . . . . . . . bmse001327 1 22 1 1 1 1 BMET001327 . C22 C . . . . . . . . . bmse001327 1 23 1 1 1 1 BMET001327 . C23 C . . . . . . . . . bmse001327 1 24 1 1 1 1 BMET001327 . C24 C . . . . . . . . . bmse001327 1 25 1 1 1 1 BMET001327 . C25 C . . . . . . . . . bmse001327 1 26 1 1 1 1 BMET001327 . C26 C . . . . . . . . . bmse001327 1 27 1 1 1 1 BMET001327 . N27 N . . . . . . . . . bmse001327 1 28 1 1 1 1 BMET001327 . O28 O . . . . . . . . . bmse001327 1 29 1 1 1 1 BMET001327 . O29 O . . . . . . . . . bmse001327 1 30 1 1 1 1 BMET001327 . O30 O . . . . . . . . . bmse001327 1 31 1 1 1 1 BMET001327 . O31 O . . . . . . . . . bmse001327 1 32 1 1 1 1 BMET001327 . O32 O . . . . . . . . . bmse001327 1 33 1 1 1 1 BMET001327 . O33 O . . . . . . . . . bmse001327 1 34 1 1 1 1 BMET001327 . O34 O . . . . . . . . . bmse001327 1 35 1 1 1 1 BMET001327 . O35 O . . . . . . . . . bmse001327 1 36 1 1 1 1 BMET001327 . O36 O . . . . . . . . . bmse001327 1 37 1 1 1 1 BMET001327 . O37 O . . . . . . . . . bmse001327 1 38 1 1 1 1 BMET001327 . O38 O . . . . . . . . . bmse001327 1 39 1 1 1 1 BMET001327 . O39 O . . . . . . . . . bmse001327 1 40 1 1 1 1 BMET001327 . O40 O . . . . . . . . . bmse001327 1 41 1 1 1 1 BMET001327 . O41 O . . . . . . . . . bmse001327 1 42 1 1 1 1 BMET001327 . O42 O . . . . . . . . . bmse001327 1 43 1 1 1 1 BMET001327 . O43 O . . . . . . . . . bmse001327 1 44 1 1 1 1 BMET001327 . O44 O . . . . . . . . . bmse001327 1 45 1 1 1 1 BMET001327 . O45 O . . . . . . . . . bmse001327 1 46 1 1 1 1 BMET001327 . O46 O . . . . . . . . . bmse001327 1 47 1 1 1 1 BMET001327 . O47 O . . . . . . . . . bmse001327 1 48 1 1 1 1 BMET001327 . O48 O . . . . . . . . . bmse001327 1 49 1 1 1 1 BMET001327 . H49 H . . . . . . . . . bmse001327 1 50 1 1 1 1 BMET001327 . H50 H . . . . . . . . . bmse001327 1 51 1 1 1 1 BMET001327 . H51 H . . . . . . . . . bmse001327 1 52 1 1 1 1 BMET001327 . H52 H . . . . . . . . . bmse001327 1 53 1 1 1 1 BMET001327 . H53 H . . . . . . . . . bmse001327 1 54 1 1 1 1 BMET001327 . H54 H . . . . . . . . . bmse001327 1 55 1 1 1 1 BMET001327 . H55 H . . . . . . . . . bmse001327 1 56 1 1 1 1 BMET001327 . H56 H . . . . . . . . . bmse001327 1 57 1 1 1 1 BMET001327 . H57 H . . . . . . . . . bmse001327 1 58 1 1 1 1 BMET001327 . H58 H . . . . . . . . . bmse001327 1 59 1 1 1 1 BMET001327 . H59 H . . . . . . . . . bmse001327 1 60 1 1 1 1 BMET001327 . H60 H . . . . . . . . . bmse001327 1 61 1 1 1 1 BMET001327 . H61 H . . . . . . . . . bmse001327 1 62 1 1 1 1 BMET001327 . H62 H . . . . . . . . . bmse001327 1 63 1 1 1 1 BMET001327 . H63 H . . . . . . . . . bmse001327 1 64 1 1 1 1 BMET001327 . H64 H . . . . . . . . . bmse001327 1 65 1 1 1 1 BMET001327 . H65 H . . . . . . . . . bmse001327 1 66 1 1 1 1 BMET001327 . H66 H . . . . . . . . . bmse001327 1 67 1 1 1 1 BMET001327 . H67 H . . . . . . . . . bmse001327 1 68 1 1 1 1 BMET001327 . H68 H . . . . . . . . . bmse001327 1 69 1 1 1 1 BMET001327 . H69 H . . . . . . . . . bmse001327 1 70 1 1 1 1 BMET001327 . H70 H . . . . . . . . . bmse001327 1 71 1 1 1 1 BMET001327 . H71 H . . . . . . . . . bmse001327 1 72 1 1 1 1 BMET001327 . H72 H . . . . . . . . . bmse001327 1 73 1 1 1 1 BMET001327 . H73 H . . . . . . . . . bmse001327 1 74 1 1 1 1 BMET001327 . H74 H . . . . . . . . . bmse001327 1 75 1 1 1 1 BMET001327 . H75 H . . . . . . . . . bmse001327 1 76 1 1 1 1 BMET001327 . H76 H . . . . . . . . . bmse001327 1 77 1 1 1 1 BMET001327 . H77 H . . . . . . . . . bmse001327 1 78 1 1 1 1 BMET001327 . H78 H . . . . . . . . . bmse001327 1 79 1 1 1 1 BMET001327 . H79 H . . . . . . . . . bmse001327 1 80 1 1 1 1 BMET001327 . H80 H . . . . . . . . . bmse001327 1 81 1 1 1 1 BMET001327 . H81 H . . . . . . . . . bmse001327 1 82 1 1 1 1 BMET001327 . H82 H . . . . . . . . . bmse001327 1 83 1 1 1 1 BMET001327 . H83 H . . . . . . . . . bmse001327 1 84 1 1 1 1 BMET001327 . H84 H . . . . . . . . . bmse001327 1 85 1 1 1 1 BMET001327 . H85 H . . . . . . . . . bmse001327 1 86 1 1 1 1 BMET001327 . H86 H . . . . . . . . . bmse001327 1 87 1 1 1 1 BMET001327 . H87 H . . . . . . . . . bmse001327 1 88 1 1 1 1 BMET001327 . H88 H . . . . . . . . . bmse001327 1 89 1 1 1 1 BMET001327 . H89 H . . . . . . . . . bmse001327 1 90 1 1 1 1 BMET001327 . H90 H . . . . . . . . . bmse001327 1 91 1 1 1 1 BMET001327 . H91 H . . . . . . . . . bmse001327 1 92 1 1 1 1 BMET001327 . H92 H . . . . . . . . . bmse001327 1 93 1 1 1 1 BMET001327 . H93 H . . . . . . . . . bmse001327 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001327 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Lacto-N-tetraose _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 BMET001327 _Entity.Nonpolymer_comp_label $Lacto_N_tetraose _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 707.6296 _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 BMET001327 $Lacto_N_tetraose bmse001327 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 bmse001327 _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 . . . . . . . . . . . . . bmse001327 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 bmse001327 _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' . . . . . . . . . . . . . . . . bmse001327 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_Lacto_N_tetraose _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode Lacto_N_tetraose _Chem_comp.Entry_ID bmse001327 _Chem_comp.ID BMET001327 _Chem_comp.Provenance BMRB _Chem_comp.Name Lacto-N-tetraose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001327 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2019-10-02 _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 93 _Chem_comp.Number_atoms_nh 48 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+/m1/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 C26H45NO21 _Chem_comp.Formula_weight 707.6296 _Chem_comp.Formula_mono_iso_wt_nat 707.248407465 _Chem_comp.Formula_mono_iso_wt_13C 733.335633253 _Chem_comp.Formula_mono_iso_wt_15N 708.245442358 _Chem_comp.Formula_mono_iso_wt_13C_15N 734.332668146 _Chem_comp.Image_file_name bmse001327.svg _Chem_comp.Image_file_format SVG _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse001327.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 OL162665 _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-tetraose name bmse001327 BMET001327 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 AXQLFFDZXPOFPO-YOZLSADCSA-N InChI_KEY OpenBabel 2.3.2 bmse001327 BMET001327 ; 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)C1O ; SMILES RDKit 2017.09.3 bmse001327 BMET001327 ; 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)C1O ; SMILES_CANONICAL RDKit 2017.09.3 bmse001327 BMET001327 ; 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)C1O ; SMILES_ISOMERIC RDKit 2017.09.3 bmse001327 BMET001327 ; InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+/m1/s1 ; InChI ALATIS na bmse001327 BMET001327 ; OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O ; SMILES OpenBabel 2.3.2 bmse001327 BMET001327 ; OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O ; SMILES_CANONICAL OpenBabel 2.3.2 bmse001327 BMET001327 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 . bmse001327 BMET001327 C2 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 2 . bmse001327 BMET001327 C3 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 3 . bmse001327 BMET001327 C4 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 4 . bmse001327 BMET001327 C5 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 5 . bmse001327 BMET001327 C6 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 6 . bmse001327 BMET001327 C7 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 7 . bmse001327 BMET001327 C8 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 8 . bmse001327 BMET001327 C9 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 9 . bmse001327 BMET001327 C10 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 10 . bmse001327 BMET001327 C11 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 11 . bmse001327 BMET001327 C12 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 12 . bmse001327 BMET001327 C13 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 13 . bmse001327 BMET001327 C14 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 14 . bmse001327 BMET001327 C15 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 15 . bmse001327 BMET001327 C16 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 16 . bmse001327 BMET001327 C17 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 17 . bmse001327 BMET001327 C18 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 18 . bmse001327 BMET001327 C19 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 19 . bmse001327 BMET001327 C20 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 20 . bmse001327 BMET001327 C21 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 21 . bmse001327 BMET001327 C22 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 22 . bmse001327 BMET001327 C23 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 23 . bmse001327 BMET001327 C24 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 24 . bmse001327 BMET001327 C25 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 25 . bmse001327 BMET001327 C26 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 26 . bmse001327 BMET001327 N27 . . . . N . . N 0 . . . . no . . . . . . . . . . . . . . 27 . bmse001327 BMET001327 O28 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 28 . bmse001327 BMET001327 O29 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 29 . bmse001327 BMET001327 O30 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 30 . bmse001327 BMET001327 O31 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 31 . bmse001327 BMET001327 O32 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 32 . bmse001327 BMET001327 O33 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 33 . bmse001327 BMET001327 O34 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 34 . bmse001327 BMET001327 O35 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 35 . bmse001327 BMET001327 O36 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 36 . bmse001327 BMET001327 O37 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 37 . bmse001327 BMET001327 O38 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 38 . bmse001327 BMET001327 O39 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 39 . bmse001327 BMET001327 O40 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 40 . bmse001327 BMET001327 O41 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 41 . bmse001327 BMET001327 O42 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 42 . bmse001327 BMET001327 O43 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 43 . bmse001327 BMET001327 O44 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 44 . bmse001327 BMET001327 O45 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 45 . bmse001327 BMET001327 O46 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 46 . bmse001327 BMET001327 O47 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 47 . bmse001327 BMET001327 O48 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 48 . bmse001327 BMET001327 H49 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 49 . bmse001327 BMET001327 H50 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 50 . bmse001327 BMET001327 H51 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 51 . bmse001327 BMET001327 H52 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 52 . bmse001327 BMET001327 H53 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 53 . bmse001327 BMET001327 H54 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 54 . bmse001327 BMET001327 H55 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 55 . bmse001327 BMET001327 H56 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 56 . bmse001327 BMET001327 H57 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 57 . bmse001327 BMET001327 H58 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 58 . bmse001327 BMET001327 H59 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 59 . bmse001327 BMET001327 H60 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 60 . bmse001327 BMET001327 H61 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 61 . bmse001327 BMET001327 H62 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 62 . bmse001327 BMET001327 H63 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 63 . bmse001327 BMET001327 H64 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 64 . bmse001327 BMET001327 H65 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 65 . bmse001327 BMET001327 H66 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 66 . bmse001327 BMET001327 H67 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 67 . bmse001327 BMET001327 H68 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 68 . bmse001327 BMET001327 H69 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 69 . bmse001327 BMET001327 H70 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 70 . bmse001327 BMET001327 H71 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 71 . bmse001327 BMET001327 H72 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 72 . bmse001327 BMET001327 H73 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 73 . bmse001327 BMET001327 H74 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 74 . bmse001327 BMET001327 H75 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 75 . bmse001327 BMET001327 H76 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 76 . bmse001327 BMET001327 H77 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 77 . bmse001327 BMET001327 H78 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 78 . bmse001327 BMET001327 H79 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 79 . bmse001327 BMET001327 H80 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 80 . bmse001327 BMET001327 H81 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 81 . bmse001327 BMET001327 H82 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 82 . bmse001327 BMET001327 H83 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 83 . bmse001327 BMET001327 H84 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 84 . bmse001327 BMET001327 H85 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 85 . bmse001327 BMET001327 H86 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 86 . bmse001327 BMET001327 H87 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 87 . bmse001327 BMET001327 H88 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 88 . bmse001327 BMET001327 H89 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 89 . bmse001327 BMET001327 H90 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 90 . bmse001327 BMET001327 H91 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 91 . bmse001327 BMET001327 H92 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 92 . bmse001327 BMET001327 H93 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 93 . bmse001327 BMET001327 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 H49 no N 1 . bmse001327 BMET001327 2 covalent SING C1 H50 no N 2 . bmse001327 BMET001327 3 covalent SING C1 H51 no N 3 . bmse001327 BMET001327 4 covalent SING C2 H52 no N 4 . bmse001327 BMET001327 5 covalent SING C2 H53 no N 5 . bmse001327 BMET001327 6 covalent SING C3 H54 no N 6 . bmse001327 BMET001327 7 covalent SING C3 H55 no N 7 . bmse001327 BMET001327 8 covalent SING C4 H56 no N 8 . bmse001327 BMET001327 9 covalent SING C4 H57 no N 9 . bmse001327 BMET001327 10 covalent SING C5 H58 no N 10 . bmse001327 BMET001327 11 covalent SING C5 H59 no N 11 . bmse001327 BMET001327 12 covalent SING C6 C1 no N 12 . bmse001327 BMET001327 13 covalent SING C7 C2 no N 13 . bmse001327 BMET001327 14 covalent SING C7 H60 no N 14 . bmse001327 BMET001327 15 covalent SING C8 C3 no N 15 . bmse001327 BMET001327 16 covalent SING C8 H61 no N 16 . bmse001327 BMET001327 17 covalent SING C9 C4 no N 17 . bmse001327 BMET001327 18 covalent SING C9 H62 no N 18 . bmse001327 BMET001327 19 covalent SING C10 C5 no N 19 . bmse001327 BMET001327 20 covalent SING C10 H63 no N 20 . bmse001327 BMET001327 21 covalent SING C11 C24 no N 21 . bmse001327 BMET001327 22 covalent SING C11 H64 no N 22 . bmse001327 BMET001327 23 covalent SING C12 C7 no N 23 . bmse001327 BMET001327 24 covalent SING C12 H65 no N 24 . bmse001327 BMET001327 25 covalent SING C13 C8 no N 25 . bmse001327 BMET001327 26 covalent SING C13 H66 no N 26 . bmse001327 BMET001327 27 covalent SING C14 C9 no N 27 . bmse001327 BMET001327 28 covalent SING C14 H67 no N 28 . bmse001327 BMET001327 29 covalent SING C15 C12 no N 29 . bmse001327 BMET001327 30 covalent SING C15 H68 no N 30 . bmse001327 BMET001327 31 covalent SING C16 C17 no N 31 . bmse001327 BMET001327 32 covalent SING C16 H69 no N 32 . bmse001327 BMET001327 33 covalent SING C17 C23 no N 33 . bmse001327 BMET001327 34 covalent SING C17 H70 no N 34 . bmse001327 BMET001327 35 covalent SING C18 C15 no N 35 . bmse001327 BMET001327 36 covalent SING C18 H71 no N 36 . bmse001327 BMET001327 37 covalent SING C19 C26 no N 37 . bmse001327 BMET001327 38 covalent SING C19 H72 no N 38 . bmse001327 BMET001327 39 covalent SING C20 C10 no N 39 . bmse001327 BMET001327 40 covalent SING C20 C16 no N 40 . bmse001327 BMET001327 41 covalent SING C20 H73 no N 41 . bmse001327 BMET001327 42 covalent SING C21 C11 no N 42 . bmse001327 BMET001327 43 covalent SING C21 C13 no N 43 . bmse001327 BMET001327 44 covalent SING C21 H74 no N 44 . bmse001327 BMET001327 45 covalent SING C22 C14 no N 45 . bmse001327 BMET001327 46 covalent SING C22 C19 no N 46 . bmse001327 BMET001327 47 covalent SING C22 H75 no N 47 . bmse001327 BMET001327 48 covalent SING C23 H76 no N 48 . bmse001327 BMET001327 49 covalent SING C24 H77 no N 49 . bmse001327 BMET001327 50 covalent SING C25 C18 no N 50 . bmse001327 BMET001327 51 covalent SING C25 H78 no N 51 . bmse001327 BMET001327 52 covalent SING C26 H79 no N 52 . bmse001327 BMET001327 53 amide SING N27 C6 no N 53 . bmse001327 BMET001327 54 covalent SING N27 C11 no N 54 . bmse001327 BMET001327 55 covalent SING N27 H80 no N 55 . bmse001327 BMET001327 56 covalent SING O28 C2 no N 56 . bmse001327 BMET001327 57 covalent SING O28 H81 no N 57 . bmse001327 BMET001327 58 covalent SING O29 C3 no N 58 . bmse001327 BMET001327 59 covalent SING O29 H82 no N 59 . bmse001327 BMET001327 60 covalent SING O30 C4 no N 60 . bmse001327 BMET001327 61 covalent SING O30 H83 no N 61 . bmse001327 BMET001327 62 covalent SING O31 C5 no N 62 . bmse001327 BMET001327 63 covalent SING O31 H84 no N 63 . bmse001327 BMET001327 64 carbonyl DOUB O32 C6 no N 64 . bmse001327 BMET001327 65 covalent SING O33 C12 no N 65 . bmse001327 BMET001327 66 covalent SING O33 H85 no N 66 . bmse001327 BMET001327 67 covalent SING O34 C13 no N 67 . bmse001327 BMET001327 68 covalent SING O34 H86 no N 68 . bmse001327 BMET001327 69 covalent SING O35 C14 no N 69 . bmse001327 BMET001327 70 covalent SING O35 H87 no N 70 . bmse001327 BMET001327 71 covalent SING O36 C15 no N 71 . bmse001327 BMET001327 72 covalent SING O36 H88 no N 72 . bmse001327 BMET001327 73 covalent SING O37 C16 no N 73 . bmse001327 BMET001327 74 covalent SING O37 H89 no N 74 . bmse001327 BMET001327 75 covalent SING O38 C17 no N 75 . bmse001327 BMET001327 76 covalent SING O38 H90 no N 76 . bmse001327 BMET001327 77 covalent SING O39 C18 no N 77 . bmse001327 BMET001327 78 covalent SING O39 H91 no N 78 . bmse001327 BMET001327 79 covalent SING O40 C19 no N 79 . bmse001327 BMET001327 80 covalent SING O40 H92 no N 80 . bmse001327 BMET001327 81 covalent SING O41 C23 no N 81 . bmse001327 BMET001327 82 covalent SING O41 H93 no N 82 . bmse001327 BMET001327 83 covalent SING O42 C10 no N 83 . bmse001327 BMET001327 84 covalent SING O42 C23 no N 84 . bmse001327 BMET001327 85 covalent SING O43 C8 no N 85 . bmse001327 BMET001327 86 covalent SING O43 C24 no N 86 . bmse001327 BMET001327 87 covalent SING O44 C7 no N 87 . bmse001327 BMET001327 88 covalent SING O44 C25 no N 88 . bmse001327 BMET001327 89 covalent SING O45 C9 no N 89 . bmse001327 BMET001327 90 covalent SING O45 C26 no N 90 . bmse001327 BMET001327 91 covalent SING O46 C20 no N 91 . bmse001327 BMET001327 92 covalent SING O46 C26 no N 92 . bmse001327 BMET001327 93 covalent SING O47 C21 no N 93 . bmse001327 BMET001327 94 covalent SING O47 C25 no N 94 . bmse001327 BMET001327 95 covalent SING O48 C22 no N 95 . bmse001327 BMET001327 96 covalent SING O48 C24 no N 96 . bmse001327 BMET001327 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 440993 cid . . . 'same molecule' . bmse001327 BMET001327 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001327 _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-tetraose 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 10 . . mg . Carbosynth Lacto-N-tetraose OL162665 bmse001327 1 2 D2O . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001327 1 3 DSS . 1 $assembly_1 1 $entity_1 . reference 0.01 . . mg/mL . . . . bmse001327 1 4 'sodium phosphate' . 1 $assembly_1 1 $entity_1 . buffer 50 . . mM . . . . bmse001327 1 5 'sodium azide' . 1 $assembly_1 1 $entity_1 . cytocide 500 . . uM . . . . bmse001327 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse001327 _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-tetraose 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 10 . . mg . Carbosynth Lacto-N-tetraose OL162665 bmse001327 2 2 DMSO . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001327 2 3 TMS . 1 $assembly_1 1 $entity_1 . reference 0.05 . . % . . . . bmse001327 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 bmse001327 _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 bmse001327 1 temperature 298 0.1 K bmse001327 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 bmse001327 _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 bmse001327 2 pressure 1 . atm bmse001327 2 temperature 298 0.1 K bmse001327 2 stop_ save_ ############################ # Computer software used # ############################ save_software_alatis _Software.Sf_category software _Software.Sf_framecode software_alatis _Software.Entry_ID bmse001327 _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/ bmse001327 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'atom nomenclature correction' bmse001327 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_alatis bmse001327 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001327 _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/ bmse001327 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001327 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $citation_nmrbot bmse001327 2 stop_ save_ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001327 _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/ bmse001327 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001327 3 . 'data analysis' bmse001327 3 . 'peak picking' bmse001327 3 . processing bmse001327 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 bmse001327 _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 bmse001327 _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 . . . . . . . . . . . . . . . . bmse001327 1 2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 11 '1D 1H' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 12 '2D 1H-1H TOCSY' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 13 '1D 13C' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 14 '1D DEPT90' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 15 '1D DEPT135' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 16 '2D 1H-13C HSQC' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 17 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 18 '2D 1H-13C HMBC' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 19 '2D 1H-1H COSY' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 1 20 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001327 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' bmse001327 1 1 1D_1H.png image/png 'Spectral image' nmr/set01/spectra/1D_1H . bmse001327 1 1 1D_1H.xml text/xml 'Peak list' nmr/set01/transitions/1D_1H 'TopSpin XML' bmse001327 1 2 2 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H TOCSY' bmse001327 1 2 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_TOCSY . bmse001327 1 3 1D_13C.png image/png 'Spectral image' nmr/set01/spectra/1D_13C . bmse001327 1 3 1D_13C.xml text/xml 'Peak list' nmr/set01/transitions/1D_13C 'TopSpin XML' bmse001327 1 3 3 text/directory 'NMR experiment directory' nmr/set01 '1D 13C' bmse001327 1 4 1D_DEPT90.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT90 . bmse001327 1 4 1D_DEPT90.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT90 'TopSpin XML' bmse001327 1 4 4 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT90' bmse001327 1 5 1D_DEPT135.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT135 . bmse001327 1 5 1D_DEPT135.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT135 'TopSpin XML' bmse001327 1 5 5 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT135' bmse001327 1 6 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC . bmse001327 1 6 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001327 1 6 6 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC' bmse001327 1 7 7 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC SW small' bmse001327 1 8 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HMBC . bmse001327 1 8 8 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HMBC' bmse001327 1 9 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_COSY . bmse001327 1 9 9 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H COSY' bmse001327 1 10 10 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001327 1 10 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001327 1 11 1 text/directory 'NMR experiment directory' nmr/set02 '1D 1H' bmse001327 1 11 1D_1H.png image/png 'Spectral image' nmr/set02/spectra/1D_1H . bmse001327 1 11 1D_1H.xml text/xml 'Peak list' nmr/set02/transitions/1D_1H 'TopSpin XML' bmse001327 1 12 2 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-1H TOCSY' bmse001327 1 12 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-1H_TOCSY . bmse001327 1 13 1D_13C.png image/png 'Spectral image' nmr/set02/spectra/1D_13C . bmse001327 1 13 1D_13C.xml text/xml 'Peak list' nmr/set02/transitions/1D_13C 'TopSpin XML' bmse001327 1 13 3 text/directory 'NMR experiment directory' nmr/set02 '1D 13C' bmse001327 1 14 1D_DEPT90.png image/png 'Spectral image' nmr/set02/spectra/1D_DEPT90 . bmse001327 1 14 1D_DEPT90.xml text/xml 'Peak list' nmr/set02/transitions/1D_DEPT90 'TopSpin XML' bmse001327 1 14 4 text/directory 'NMR experiment directory' nmr/set02 '1D DEPT90' bmse001327 1 15 1D_DEPT135.png image/png 'Spectral image' nmr/set02/spectra/1D_DEPT135 . bmse001327 1 15 1D_DEPT135.xml text/xml 'Peak list' nmr/set02/transitions/1D_DEPT135 'TopSpin XML' bmse001327 1 15 5 text/directory 'NMR experiment directory' nmr/set02 '1D DEPT135' bmse001327 1 16 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HSQC . bmse001327 1 16 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set02/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001327 1 16 6 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC' bmse001327 1 17 7 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC SW small' bmse001327 1 18 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HMBC . bmse001327 1 18 8 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HMBC' bmse001327 1 19 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-1H_COSY . bmse001327 1 19 9 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-1H COSY' bmse001327 1 20 10 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001327 1 20 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001327 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 bmse001327 _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 . . . . . bmse001327 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001327 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 bmse001327 _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 . . . . . bmse001327 2 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001327 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 bmse001327 _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 . bmse001327 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001327 1 3 '1D 13C' 1 $sample_1 . bmse001327 1 4 '1D DEPT90' 1 $sample_1 . bmse001327 1 5 '1D DEPT135' 1 $sample_1 . bmse001327 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001327 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001327 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001327 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001327 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001327 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 . . bmse001327 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 BMET001327 C1 C 13 24.9588 . . 1 . . . . . . . . . bmse001327 1 2 2 1 1 1 1 BMET001327 C2 C 13 63.1833 . . 4 . . . . . . . . . bmse001327 1 3 3 1 1 1 1 BMET001327 C3 C 13 63.6985 . . 4 . . . . . . . . . bmse001327 1 4 4 1 1 1 1 BMET001327 C4 C 13 63.7526 . . 4 . . . . . . . . . bmse001327 1 5 5 1 1 1 1 BMET001327 C5 C 13 62.7662 . . 1 . . . . . . . . . bmse001327 1 6 6 1 1 1 1 BMET001327 C6 C 13 177.751 . . 1 . . . . . . . . . bmse001327 1 7 7 1 1 1 1 BMET001327 C7 C 13 77.0731 . . 4 . . . . . . . . . bmse001327 1 8 8 1 1 1 1 BMET001327 C8 C 13 77.6302 . . 4 . . . . . . . . . bmse001327 1 9 9 1 1 1 1 BMET001327 C9 C 13 77.909 . . 4 . . . . . . . . . bmse001327 1 10 10 1 1 1 1 BMET001327 C10 C 13 71.1556 . . 4 . . . . . . . . . bmse001327 1 11 11 1 1 1 1 BMET001327 C11 C 13 57.4286 . . 1 . . . . . . . . . bmse001327 1 12 12 1 1 1 1 BMET001327 C12 C 13 71.2419 . . 4 . . . . . . . . . bmse001327 1 13 13 1 1 1 1 BMET001327 C13 C 13 72.7652 . . 4 . . . . . . . . . bmse001327 1 14 14 1 1 1 1 BMET001327 C14 C 13 72.8503 . . 4 . . . . . . . . . bmse001327 1 15 15 1 1 1 1 BMET001327 C15 C 13 73.4033 . . 4 . . . . . . . . . bmse001327 1 16 16 1 1 1 1 BMET001327 C16 C 13 74.1256 . . 4 . . . . . . . . . bmse001327 1 17 17 1 1 1 1 BMET001327 C17 C 13 75.1702 . . 4 . . . . . . . . . bmse001327 1 18 18 1 1 1 1 BMET001327 C18 C 13 76.5011 . . 4 . . . . . . . . . bmse001327 1 19 19 1 1 1 1 BMET001327 C19 C 13 71.0519 . . 1 . . . . . . . . . bmse001327 1 20 20 1 1 1 1 BMET001327 C20 C 13 80.9376 . . 4 . . . . . . . . . bmse001327 1 21 21 1 1 1 1 BMET001327 C21 C 13 84.7112 . . 1 . . . . . . . . . bmse001327 1 22 22 1 1 1 1 BMET001327 C22 C 13 81.0472 . . 4 . . . . . . . . . bmse001327 1 23 23 1 1 1 1 BMET001327 C23 C 13 98.4732 . . 1 . . . . . . . . . bmse001327 1 24 24 1 1 1 1 BMET001327 C24 C 13 105.3395 . . 4 . . . . . . . . . bmse001327 1 25 25 1 1 1 1 BMET001327 C25 C 13 105.6428 . . 4 . . . . . . . . . bmse001327 1 26 26 1 1 1 1 BMET001327 C26 C 13 106.2275 . . 4 . . . . . . . . . bmse001327 1 27 49 1 1 1 1 BMET001327 H49 H 1 2.0241 . . 1 . . . . . . . . . bmse001327 1 28 50 1 1 1 1 BMET001327 H50 H 1 2.0241 . . 1 . . . . . . . . . bmse001327 1 29 51 1 1 1 1 BMET001327 H51 H 1 2.0241 . . 1 . . . . . . . . . bmse001327 1 30 52 1 1 1 1 BMET001327 H52 H 1 3.7118 . . 4 . . . . . . . . . bmse001327 1 31 53 1 1 1 1 BMET001327 H53 H 1 3.7118 . . 4 . . . . . . . . . bmse001327 1 32 54 1 1 1 1 BMET001327 H54 H 1 3.7458 . . 4 . . . . . . . . . bmse001327 1 33 55 1 1 1 1 BMET001327 H55 H 1 3.7458 . . 4 . . . . . . . . . bmse001327 1 34 56 1 1 1 1 BMET001327 H56 H 1 3.7823 . . 4 . . . . . . . . . bmse001327 1 35 57 1 1 1 1 BMET001327 H57 H 1 3.7823 . . 4 . . . . . . . . . bmse001327 1 36 58 1 1 1 1 BMET001327 H58 H 1 3.9427 . . 1 . . . . . . . . . bmse001327 1 37 59 1 1 1 1 BMET001327 H59 H 1 3.9427 . . 1 . . . . . . . . . bmse001327 1 38 60 1 1 1 1 BMET001327 H60 H 1 3.2815 . . 4 . . . . . . . . . bmse001327 1 39 61 1 1 1 1 BMET001327 H61 H 1 3.4784 . . 4 . . . . . . . . . bmse001327 1 40 62 1 1 1 1 BMET001327 H62 H 1 3.5635 . . 4 . . . . . . . . . bmse001327 1 41 63 1 1 1 1 BMET001327 H63 H 1 3.583 . . 4 . . . . . . . . . bmse001327 1 42 64 1 1 1 1 BMET001327 H64 H 1 3.8965 . . 1 . . . . . . . . . bmse001327 1 43 65 1 1 1 1 BMET001327 H65 H 1 3.5854 . . 4 . . . . . . . . . bmse001327 1 44 66 1 1 1 1 BMET001327 H66 H 1 3.6316 . . 4 . . . . . . . . . bmse001327 1 45 67 1 1 1 1 BMET001327 H67 H 1 3.6364 . . 4 . . . . . . . . . bmse001327 1 46 68 1 1 1 1 BMET001327 H68 H 1 3.7045 . . 4 . . . . . . . . . bmse001327 1 47 69 1 1 1 1 BMET001327 H69 H 1 3.9063 . . 4 . . . . . . . . . bmse001327 1 48 70 1 1 1 1 BMET001327 H70 H 1 3.2815 . . 4 . . . . . . . . . bmse001327 1 49 71 1 1 1 1 BMET001327 H71 H 1 3.2815 . . 4 . . . . . . . . . bmse001327 1 50 72 1 1 1 1 BMET001327 H72 H 1 4.1469 . . 1 . . . . . . . . . bmse001327 1 51 73 1 1 1 1 BMET001327 H73 H 1 3.6389 . . 1 . . . . . . . . . bmse001327 1 52 74 1 1 1 1 BMET001327 H74 H 1 3.8115 . . 1 . . . . . . . . . bmse001327 1 53 75 1 1 1 1 BMET001327 H75 H 1 3.6389 . . 1 . . . . . . . . . bmse001327 1 54 76 1 1 1 1 BMET001327 H76 H 1 4.6539 . . 1 . . . . . . . . . bmse001327 1 55 77 1 1 1 1 BMET001327 H77 H 1 4.4373 . . 4 . . . . . . . . . bmse001327 1 56 78 1 1 1 1 BMET001327 H78 H 1 4.72 . . 4 . . . . . . . . . bmse001327 1 57 79 1 1 1 1 BMET001327 H79 H 1 4.4373 . . 4 . . . . . . . . . bmse001327 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 bmse001327 1 1 3 bmse001327 1 1 4 bmse001327 1 2 7 bmse001327 1 2 8 bmse001327 1 2 9 bmse001327 1 2 10 bmse001327 1 2 12 bmse001327 1 2 13 bmse001327 1 2 14 bmse001327 1 2 15 bmse001327 1 2 16 bmse001327 1 2 17 bmse001327 1 2 18 bmse001327 1 3 20 bmse001327 1 3 22 bmse001327 1 4 24 bmse001327 1 4 25 bmse001327 1 4 26 bmse001327 1 5 30 bmse001327 1 5 31 bmse001327 1 5 32 bmse001327 1 5 33 bmse001327 1 5 34 bmse001327 1 5 35 bmse001327 1 6 38 bmse001327 1 6 39 bmse001327 1 6 40 bmse001327 1 6 41 bmse001327 1 6 43 bmse001327 1 6 44 bmse001327 1 6 45 bmse001327 1 6 46 bmse001327 1 6 47 bmse001327 1 6 48 bmse001327 1 6 49 bmse001327 1 7 55 bmse001327 1 7 56 bmse001327 1 7 57 bmse001327 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 bmse001327 _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 . bmse001327 2 12 '2D 1H-1H TOCSY' 2 $sample_2 . bmse001327 2 13 '1D 13C' 2 $sample_2 . bmse001327 2 14 '1D DEPT90' 2 $sample_2 . bmse001327 2 15 '1D DEPT135' 2 $sample_2 . bmse001327 2 16 '2D 1H-13C HSQC' 2 $sample_2 . bmse001327 2 17 '2D 1H-13C HSQC SW small' 2 $sample_2 . bmse001327 2 18 '2D 1H-13C HMBC' 2 $sample_2 . bmse001327 2 19 '2D 1H-1H COSY' 2 $sample_2 . bmse001327 2 20 '2D 1H-13C HSQC-TOCSY-ADIA' 2 $sample_2 . bmse001327 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 . . bmse001327 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 BMET001327 C1 C 13 23.2585 . . 1 . . . . . . . . . bmse001327 2 2 2 1 1 1 1 BMET001327 C2 C 13 60.4053 . . 4 . . . . . . . . . bmse001327 2 3 3 1 1 1 1 BMET001327 C3 C 13 60.5372 . . 4 . . . . . . . . . bmse001327 2 4 4 1 1 1 1 BMET001327 C4 C 13 60.6285 . . 4 . . . . . . . . . bmse001327 2 5 5 1 1 1 1 BMET001327 C5 C 13 60.7714 . . 4 . . . . . . . . . bmse001327 2 6 6 1 1 1 1 BMET001327 C6 C 13 170.7486 . . 1 . . . . . . . . . bmse001327 2 7 7 1 1 1 1 BMET001327 C7 C 13 75.2895 . . 4 . . . . . . . . . bmse001327 2 8 8 1 1 1 1 BMET001327 C8 C 13 75.7829 . . 4 . . . . . . . . . bmse001327 2 9 9 1 1 1 1 BMET001327 C9 C 13 76.275 . . 4 . . . . . . . . . bmse001327 2 10 10 1 1 1 1 BMET001327 C10 C 13 67.3671 . . 4 . . . . . . . . . bmse001327 2 11 11 1 1 1 1 BMET001327 C11 C 13 54.7918 . . 1 . . . . . . . . . bmse001327 2 12 12 1 1 1 1 BMET001327 C12 C 13 68.2535 . . 4 . . . . . . . . . bmse001327 2 13 13 1 1 1 1 BMET001327 C13 C 13 68.636 . . 4 . . . . . . . . . bmse001327 2 14 14 1 1 1 1 BMET001327 C14 C 13 69.5839 . . 4 . . . . . . . . . bmse001327 2 15 15 1 1 1 1 BMET001327 C15 C 13 70.6209 . . 4 . . . . . . . . . bmse001327 2 16 16 1 1 1 1 BMET001327 C16 C 13 72.13 . . 4 . . . . . . . . . bmse001327 2 17 17 1 1 1 1 BMET001327 C17 C 13 72.7583 . . 4 . . . . . . . . . bmse001327 2 18 18 1 1 1 1 BMET001327 C18 C 13 74.5005 . . 4 . . . . . . . . . bmse001327 2 19 19 1 1 1 1 BMET001327 C19 C 13 74.9899 . . 4 . . . . . . . . . bmse001327 2 20 20 1 1 1 1 BMET001327 C20 C 13 81.0219 . . 4 . . . . . . . . . bmse001327 2 21 21 1 1 1 1 BMET001327 C21 C 13 81.3637 . . 4 . . . . . . . . . bmse001327 2 22 22 1 1 1 1 BMET001327 C22 C 13 81.8772 . . 4 . . . . . . . . . bmse001327 2 23 23 1 1 1 1 BMET001327 C23 C 13 96.6525 . . 1 . . . . . . . . . bmse001327 2 24 24 1 1 1 1 BMET001327 C24 C 13 101.6747 . . 4 . . . . . . . . . bmse001327 2 25 25 1 1 1 1 BMET001327 C25 C 13 103.5297 . . 4 . . . . . . . . . bmse001327 2 26 26 1 1 1 1 BMET001327 C26 C 13 103.992 . . 4 . . . . . . . . . bmse001327 2 27 49 1 1 1 1 BMET001327 H49 H 1 1.8066 . . 1 . . . . . . . . . bmse001327 2 28 50 1 1 1 1 BMET001327 H50 H 1 1.8066 . . 1 . . . . . . . . . bmse001327 2 29 51 1 1 1 1 BMET001327 H51 H 1 1.8066 . . 1 . . . . . . . . . bmse001327 2 30 52 1 1 1 1 BMET001327 H52 H 1 3.4897 . . 4 . . . . . . . . . bmse001327 2 31 53 1 1 1 1 BMET001327 H53 H 1 3.6422 . . 4 . . . . . . . . . bmse001327 2 32 54 1 1 1 1 BMET001327 H54 H 1 3.6547 . . 4 . . . . . . . . . bmse001327 2 33 55 1 1 1 1 BMET001327 H55 H 1 3.7341 . . 4 . . . . . . . . . bmse001327 2 34 56 1 1 1 1 BMET001327 H56 H 1 3.4897 . . 4 . . . . . . . . . bmse001327 2 35 57 1 1 1 1 BMET001327 H57 H 1 3.4897 . . 4 . . . . . . . . . bmse001327 2 36 58 1 1 1 1 BMET001327 H58 H 1 3.4897 . . 4 . . . . . . . . . bmse001327 2 37 59 1 1 1 1 BMET001327 H59 H 1 3.4897 . . 4 . . . . . . . . . bmse001327 2 38 60 1 1 1 1 BMET001327 H60 H 1 2.9554 . . 4 . . . . . . . . . bmse001327 2 39 61 1 1 1 1 BMET001327 H61 H 1 3.1619 . . 4 . . . . . . . . . bmse001327 2 40 62 1 1 1 1 BMET001327 H62 H 1 3.2064 . . 4 . . . . . . . . . bmse001327 2 41 63 1 1 1 1 BMET001327 H63 H 1 3.2669 . . 4 . . . . . . . . . bmse001327 2 42 64 1 1 1 1 BMET001327 H64 H 1 3.4187 . . 1 . . . . . . . . . bmse001327 2 43 65 1 1 1 1 BMET001327 H65 H 1 3.3079 . . 4 . . . . . . . . . bmse001327 2 44 66 1 1 1 1 BMET001327 H66 H 1 3.3114 . . 4 . . . . . . . . . bmse001327 2 45 67 1 1 1 1 BMET001327 H67 H 1 3.4467 . . 4 . . . . . . . . . bmse001327 2 46 68 1 1 1 1 BMET001327 H68 H 1 3.4752 . . 4 . . . . . . . . . bmse001327 2 47 69 1 1 1 1 BMET001327 H69 H 1 3.5447 . . 4 . . . . . . . . . bmse001327 2 48 70 1 1 1 1 BMET001327 H70 H 1 3.5874 . . 4 . . . . . . . . . bmse001327 2 49 71 1 1 1 1 BMET001327 H71 H 1 3.7031 . . 4 . . . . . . . . . bmse001327 2 50 72 1 1 1 1 BMET001327 H72 H 1 3.8438 . . 4 . . . . . . . . . bmse001327 2 51 73 1 1 1 1 BMET001327 H73 H 1 3.2754 . . 4 . . . . . . . . . bmse001327 2 52 74 1 1 1 1 BMET001327 H74 H 1 3.459 . . 4 . . . . . . . . . bmse001327 2 53 75 1 1 1 1 BMET001327 H75 H 1 3.5865 . . 4 . . . . . . . . . bmse001327 2 54 76 1 1 1 1 BMET001327 H76 H 1 4.322 . . 1 . . . . . . . . . bmse001327 2 55 77 1 1 1 1 BMET001327 H77 H 1 4.1129 . . 4 . . . . . . . . . bmse001327 2 56 78 1 1 1 1 BMET001327 H78 H 1 4.2384 . . 4 . . . . . . . . . bmse001327 2 57 79 1 1 1 1 BMET001327 H79 H 1 4.7746 . . 4 . . . . . . . . . bmse001327 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 bmse001327 2 1 3 bmse001327 2 1 4 bmse001327 2 1 5 bmse001327 2 2 7 bmse001327 2 2 8 bmse001327 2 2 9 bmse001327 2 2 10 bmse001327 2 2 12 bmse001327 2 2 13 bmse001327 2 2 14 bmse001327 2 2 15 bmse001327 2 2 16 bmse001327 2 2 17 bmse001327 2 2 18 bmse001327 2 2 19 bmse001327 2 3 20 bmse001327 2 3 21 bmse001327 2 3 22 bmse001327 2 4 24 bmse001327 2 4 25 bmse001327 2 4 26 bmse001327 2 5 30 bmse001327 2 5 31 bmse001327 2 5 32 bmse001327 2 5 33 bmse001327 2 5 34 bmse001327 2 5 35 bmse001327 2 5 36 bmse001327 2 5 37 bmse001327 2 6 38 bmse001327 2 6 39 bmse001327 2 6 40 bmse001327 2 6 41 bmse001327 2 6 43 bmse001327 2 6 44 bmse001327 2 6 45 bmse001327 2 6 46 bmse001327 2 6 47 bmse001327 2 6 48 bmse001327 2 6 49 bmse001327 2 6 50 bmse001327 2 7 51 bmse001327 2 7 52 bmse001327 2 7 53 bmse001327 2 8 55 bmse001327 2 8 56 bmse001327 2 8 57 bmse001327 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 bmse001327 _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 . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 1 2 . . . bmse001327 1 3 . . . bmse001327 1 4 . . . bmse001327 1 5 . . . bmse001327 1 6 . . . bmse001327 1 7 . . . bmse001327 1 8 . . . bmse001327 1 9 . . . bmse001327 1 10 . . . bmse001327 1 11 . . . bmse001327 1 12 . . . bmse001327 1 13 . . . bmse001327 1 14 . . . bmse001327 1 15 . . . bmse001327 1 16 . . . bmse001327 1 17 . . . bmse001327 1 18 . . . bmse001327 1 19 . . . bmse001327 1 20 . . . bmse001327 1 21 . . . bmse001327 1 22 . . . bmse001327 1 23 . . . bmse001327 1 24 . . . bmse001327 1 25 . . . bmse001327 1 26 . . . bmse001327 1 27 . . . bmse001327 1 28 . . . bmse001327 1 29 . . . bmse001327 1 30 . . . bmse001327 1 31 . . . bmse001327 1 32 . . . bmse001327 1 33 . . . bmse001327 1 34 . . . bmse001327 1 35 . . . bmse001327 1 36 . . . bmse001327 1 37 . . . bmse001327 1 38 . . . bmse001327 1 39 . . . bmse001327 1 40 . . . bmse001327 1 41 . . . bmse001327 1 42 . . . bmse001327 1 43 . . . bmse001327 1 44 . . . bmse001327 1 45 . . . bmse001327 1 46 . . . bmse001327 1 47 . . . bmse001327 1 48 . . . bmse001327 1 49 . . . bmse001327 1 50 . . . bmse001327 1 51 . . . bmse001327 1 52 . . . bmse001327 1 53 . . . bmse001327 1 54 . . . bmse001327 1 55 . . . bmse001327 1 56 . . . bmse001327 1 57 . . . bmse001327 1 58 . . . bmse001327 1 59 . . . bmse001327 1 60 . . . bmse001327 1 61 . . . bmse001327 1 62 . . . bmse001327 1 63 . . . bmse001327 1 64 . . . bmse001327 1 65 . . . bmse001327 1 66 . . . bmse001327 1 67 . . . bmse001327 1 68 . . . bmse001327 1 69 . . . bmse001327 1 70 . . . bmse001327 1 71 . . . bmse001327 1 72 . . . bmse001327 1 73 . . . bmse001327 1 74 . . . bmse001327 1 75 . . . bmse001327 1 76 . . . bmse001327 1 77 . . . bmse001327 1 78 . . . bmse001327 1 79 . . . bmse001327 1 80 . . . bmse001327 1 81 . . . bmse001327 1 82 . . . bmse001327 1 83 . . . bmse001327 1 84 . . . bmse001327 1 85 . . . bmse001327 1 86 . . . bmse001327 1 87 . . . bmse001327 1 88 . . . bmse001327 1 89 . . . bmse001327 1 90 . . . bmse001327 1 91 . . . bmse001327 1 92 . . . bmse001327 1 93 . . . bmse001327 1 94 . . . bmse001327 1 95 . . . bmse001327 1 96 . . . bmse001327 1 97 . . . bmse001327 1 98 . . . bmse001327 1 99 . . . bmse001327 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 . 1.030959 . 'relative height' bmse001327 1 2 . 1.091918 . 'relative height' bmse001327 1 3 . 0.6526829 . 'relative height' bmse001327 1 4 . 0.7205297 . 'relative height' bmse001327 1 5 . 1.483792 . 'relative height' bmse001327 1 6 . 1.527445 . 'relative height' bmse001327 1 7 . 0.2421351 . 'relative height' bmse001327 1 8 . 0.2663832 . 'relative height' bmse001327 1 9 . 3.211583 . 'relative height' bmse001327 1 10 . 2.546969 . 'relative height' bmse001327 1 11 . 3.57123 . 'relative height' bmse001327 1 12 . 2.798283 . 'relative height' bmse001327 1 13 . 0.2500747 . 'relative height' bmse001327 1 14 . 0.1840366 . 'relative height' bmse001327 1 15 . 2.413015 . 'relative height' bmse001327 1 16 . 2.719608 . 'relative height' bmse001327 1 17 . 0.3516793 . 'relative height' bmse001327 1 18 . 0.2821017 . 'relative height' bmse001327 1 19 . 0.2269109 . 'relative height' bmse001327 1 20 . 0.206907 . 'relative height' bmse001327 1 21 . 1.0395 . 'relative height' bmse001327 1 22 . 1.224894 . 'relative height' bmse001327 1 23 . 0.6492354 . 'relative height' bmse001327 1 24 . 0.5779115 . 'relative height' bmse001327 1 25 . 1.697673 . 'relative height' bmse001327 1 26 . 1.629451 . 'relative height' bmse001327 1 27 . 1.127123 . 'relative height' bmse001327 1 28 . 3.708917 . 'relative height' bmse001327 1 29 . 4.334295 . 'relative height' bmse001327 1 30 . 2.181168 . 'relative height' bmse001327 1 31 . 2.744451 . 'relative height' bmse001327 1 32 . 1.552659 . 'relative height' bmse001327 1 33 . 2.634715 . 'relative height' bmse001327 1 34 . 3.555849 . 'relative height' bmse001327 1 35 . 1.761206 . 'relative height' bmse001327 1 36 . 1.429143 . 'relative height' bmse001327 1 37 . 1.215452 . 'relative height' bmse001327 1 38 . 1.174959 . 'relative height' bmse001327 1 39 . 1.185579 . 'relative height' bmse001327 1 40 . 1.782034 . 'relative height' bmse001327 1 41 . 1.618929 . 'relative height' bmse001327 1 42 . 2.192245 . 'relative height' bmse001327 1 43 . 2.04389 . 'relative height' bmse001327 1 44 . 2.17818 . 'relative height' bmse001327 1 45 . 3.217019 . 'relative height' bmse001327 1 46 . 3.206204 . 'relative height' bmse001327 1 47 . 2.810337 . 'relative height' bmse001327 1 48 . 2.840063 . 'relative height' bmse001327 1 49 . 4.359487 . 'relative height' bmse001327 1 50 . 4.728961 . 'relative height' bmse001327 1 51 . 5.883793 . 'relative height' bmse001327 1 52 . 6.401713 . 'relative height' bmse001327 1 53 . 4.507472 . 'relative height' bmse001327 1 54 . 3.100908 . 'relative height' bmse001327 1 55 . 3.196678 . 'relative height' bmse001327 1 56 . 5.256807 . 'relative height' bmse001327 1 57 . 3.377113 . 'relative height' bmse001327 1 58 . 2.931889 . 'relative height' bmse001327 1 59 . 2.070059 . 'relative height' bmse001327 1 60 . 0.8913484 . 'relative height' bmse001327 1 61 . 0.8981566 . 'relative height' bmse001327 1 62 . 3.245171 . 'relative height' bmse001327 1 63 . 2.899447 . 'relative height' bmse001327 1 64 . 3.76388 . 'relative height' bmse001327 1 65 . 4.043643 . 'relative height' bmse001327 1 66 . 4.443245 . 'relative height' bmse001327 1 67 . 1.563069 . 'relative height' bmse001327 1 68 . 1.687245 . 'relative height' bmse001327 1 69 . 1.69956 . 'relative height' bmse001327 1 70 . 1.941294 . 'relative height' bmse001327 1 71 . 2.89686 . 'relative height' bmse001327 1 72 . 2.736283 . 'relative height' bmse001327 1 73 . 1.914826 . 'relative height' bmse001327 1 74 . 3.261222 . 'relative height' bmse001327 1 75 . 2.337017 . 'relative height' bmse001327 1 76 . 2.338068 . 'relative height' bmse001327 1 77 . 2.08139 . 'relative height' bmse001327 1 78 . 0.5775624 . 'relative height' bmse001327 1 79 . 1.940827 . 'relative height' bmse001327 1 80 . 1.554227 . 'relative height' bmse001327 1 81 . 1.516954 . 'relative height' bmse001327 1 82 . 1.350499 . 'relative height' bmse001327 1 83 . 1.338239 . 'relative height' bmse001327 1 84 . 1.412317 . 'relative height' bmse001327 1 85 . 1.246963 . 'relative height' bmse001327 1 86 . 1.064633 . 'relative height' bmse001327 1 87 . 1.053934 . 'relative height' bmse001327 1 88 . 1.077937 . 'relative height' bmse001327 1 89 . 0.9046013 . 'relative height' bmse001327 1 90 . 0.516172 . 'relative height' bmse001327 1 91 . 0.2571219 . 'relative height' bmse001327 1 92 . 0.711408 . 'relative height' bmse001327 1 93 . 0.3183832 . 'relative height' bmse001327 1 94 . 1.003348 . 'relative height' bmse001327 1 95 . 0.3667954 . 'relative height' bmse001327 1 96 . 0.7160367 . 'relative height' bmse001327 1 97 . 0.2404671 . 'relative height' bmse001327 1 98 . 1.17414 . 'relative height' bmse001327 1 99 . 15.0 . 'relative height' bmse001327 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 5.22179 . . . . . . . . . . . bmse001327 1 2 . 1 5.214276 . . . . . . . . . . . bmse001327 1 3 . 1 4.729151 . . . . . . . . . . . bmse001327 1 4 . 1 4.712321 . . . . . . . . . . . bmse001327 1 5 . 1 4.666335 . . . . . . . . . . . bmse001327 1 6 . 1 4.650351 . . . . . . . . . . . bmse001327 1 7 . 1 4.538639 . . . . . . . . . . . bmse001327 1 8 . 1 4.522539 . . . . . . . . . . . bmse001327 1 9 . 1 4.447375 . . . . . . . . . . . bmse001327 1 10 . 1 4.443936 . . . . . . . . . . . bmse001327 1 11 . 1 4.43193 . . . . . . . . . . . bmse001327 1 12 . 1 4.428145 . . . . . . . . . . . bmse001327 1 13 . 1 4.39656 . . . . . . . . . . . bmse001327 1 14 . 1 4.382349 . . . . . . . . . . . bmse001327 1 15 . 1 4.152306 . . . . . . . . . . . bmse001327 1 16 . 1 4.145589 . . . . . . . . . . . bmse001327 1 17 . 1 4.124457 . . . . . . . . . . . bmse001327 1 18 . 1 4.117756 . . . . . . . . . . . bmse001327 1 19 . 1 4.104315 . . . . . . . . . . . bmse001327 1 20 . 1 4.097697 . . . . . . . . . . . bmse001327 1 21 . 1 3.958936 . . . . . . . . . . . bmse001327 1 22 . 1 3.955071 . . . . . . . . . . . bmse001327 1 23 . 1 3.949459 . . . . . . . . . . . bmse001327 1 24 . 1 3.944407 . . . . . . . . . . . bmse001327 1 25 . 1 3.934365 . . . . . . . . . . . bmse001327 1 26 . 1 3.930797 . . . . . . . . . . . bmse001327 1 27 . 1 3.925 . . . . . . . . . . . bmse001327 1 28 . 1 3.914071 . . . . . . . . . . . bmse001327 1 29 . 1 3.907164 . . . . . . . . . . . bmse001327 1 30 . 1 3.899122 . . . . . . . . . . . bmse001327 1 31 . 1 3.895366 . . . . . . . . . . . bmse001327 1 32 . 1 3.889079 . . . . . . . . . . . bmse001327 1 33 . 1 3.883214 . . . . . . . . . . . bmse001327 1 34 . 1 3.878803 . . . . . . . . . . . bmse001327 1 35 . 1 3.86951 . . . . . . . . . . . bmse001327 1 36 . 1 3.865226 . . . . . . . . . . . bmse001327 1 37 . 1 3.850422 . . . . . . . . . . . bmse001327 1 38 . 1 3.841043 . . . . . . . . . . . bmse001327 1 39 . 1 3.837922 . . . . . . . . . . . bmse001327 1 40 . 1 3.828688 . . . . . . . . . . . bmse001327 1 41 . 1 3.818 . . . . . . . . . . . bmse001327 1 42 . 1 3.811534 . . . . . . . . . . . bmse001327 1 43 . 1 3.802775 . . . . . . . . . . . bmse001327 1 44 . 1 3.800077 . . . . . . . . . . . bmse001327 1 45 . 1 3.792368 . . . . . . . . . . . bmse001327 1 46 . 1 3.785768 . . . . . . . . . . . bmse001327 1 47 . 1 3.778824 . . . . . . . . . . . bmse001327 1 48 . 1 3.775044 . . . . . . . . . . . bmse001327 1 49 . 1 3.768392 . . . . . . . . . . . bmse001327 1 50 . 1 3.755694 . . . . . . . . . . . bmse001327 1 51 . 1 3.752083 . . . . . . . . . . . bmse001327 1 52 . 1 3.747366 . . . . . . . . . . . bmse001327 1 53 . 1 3.738465 . . . . . . . . . . . bmse001327 1 54 . 1 3.732487 . . . . . . . . . . . bmse001327 1 55 . 1 3.724706 . . . . . . . . . . . bmse001327 1 56 . 1 3.71473 . . . . . . . . . . . bmse001327 1 57 . 1 3.705951 . . . . . . . . . . . bmse001327 1 58 . 1 3.698431 . . . . . . . . . . . bmse001327 1 59 . 1 3.690959 . . . . . . . . . . . bmse001327 1 60 . 1 3.674665 . . . . . . . . . . . bmse001327 1 61 . 1 3.671469 . . . . . . . . . . . bmse001327 1 62 . 1 3.653928 . . . . . . . . . . . bmse001327 1 63 . 1 3.646778 . . . . . . . . . . . bmse001327 1 64 . 1 3.640146 . . . . . . . . . . . bmse001327 1 65 . 1 3.634238 . . . . . . . . . . . bmse001327 1 66 . 1 3.627166 . . . . . . . . . . . bmse001327 1 67 . 1 3.620165 . . . . . . . . . . . bmse001327 1 68 . 1 3.611061 . . . . . . . . . . . bmse001327 1 69 . 1 3.60254 . . . . . . . . . . . bmse001327 1 70 . 1 3.594771 . . . . . . . . . . . bmse001327 1 71 . 1 3.584339 . . . . . . . . . . . bmse001327 1 72 . 1 3.578317 . . . . . . . . . . . bmse001327 1 73 . 1 3.575025 . . . . . . . . . . . bmse001327 1 74 . 1 3.565387 . . . . . . . . . . . bmse001327 1 75 . 1 3.558507 . . . . . . . . . . . bmse001327 1 76 . 1 3.546964 . . . . . . . . . . . bmse001327 1 77 . 1 3.532564 . . . . . . . . . . . bmse001327 1 78 . 1 3.524369 . . . . . . . . . . . bmse001327 1 79 . 1 3.516974 . . . . . . . . . . . bmse001327 1 80 . 1 3.512803 . . . . . . . . . . . bmse001327 1 81 . 1 3.497086 . . . . . . . . . . . bmse001327 1 82 . 1 3.493132 . . . . . . . . . . . bmse001327 1 83 . 1 3.488687 . . . . . . . . . . . bmse001327 1 84 . 1 3.483378 . . . . . . . . . . . bmse001327 1 85 . 1 3.47869 . . . . . . . . . . . bmse001327 1 86 . 1 3.473361 . . . . . . . . . . . bmse001327 1 87 . 1 3.468827 . . . . . . . . . . . bmse001327 1 88 . 1 3.463875 . . . . . . . . . . . bmse001327 1 89 . 1 3.458889 . . . . . . . . . . . bmse001327 1 90 . 1 3.44963 . . . . . . . . . . . bmse001327 1 91 . 1 3.432039 . . . . . . . . . . . bmse001327 1 92 . 1 3.293494 . . . . . . . . . . . bmse001327 1 93 . 1 3.288815 . . . . . . . . . . . bmse001327 1 94 . 1 3.276153 . . . . . . . . . . . bmse001327 1 95 . 1 3.264324 . . . . . . . . . . . bmse001327 1 96 . 1 3.259145 . . . . . . . . . . . bmse001327 1 97 . 1 2.128914 . . . . . . . . . . . bmse001327 1 98 . 1 2.03151 . . . . . . . . . . . bmse001327 1 99 . 1 2.022038 . . . . . . . . . . . bmse001327 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 bmse001327 _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 . . . . . . bmse001327 10 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 10 2 . . . bmse001327 10 3 . . . bmse001327 10 4 . . . bmse001327 10 5 . . . bmse001327 10 6 . . . bmse001327 10 7 . . . bmse001327 10 8 . . . bmse001327 10 9 . . . bmse001327 10 10 . . . bmse001327 10 11 . . . bmse001327 10 12 . . . bmse001327 10 13 . . . bmse001327 10 14 . . . bmse001327 10 15 . . . bmse001327 10 16 . . . bmse001327 10 17 . . . bmse001327 10 18 . . . bmse001327 10 19 . . . bmse001327 10 20 . . . bmse001327 10 21 . . . bmse001327 10 22 . . . bmse001327 10 23 . . . bmse001327 10 24 . . . bmse001327 10 25 . . . bmse001327 10 26 . . . bmse001327 10 27 . . . bmse001327 10 28 . . . bmse001327 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 . 124583.5810546875 . 'relative height' bmse001327 10 2 . 96976.5947265625 . 'relative height' bmse001327 10 3 . 103194.1728515625 . 'relative height' bmse001327 10 4 . 63226.966796875 . 'relative height' bmse001327 10 5 . 61693.419921875 . 'relative height' bmse001327 10 6 . 82395.6181640625 . 'relative height' bmse001327 10 7 . 81501.6044921875 . 'relative height' bmse001327 10 8 . 83470.2900390625 . 'relative height' bmse001327 10 9 . 99210.2783203125 . 'relative height' bmse001327 10 10 . 117636.1376953125 . 'relative height' bmse001327 10 11 . 139333.17578125 . 'relative height' bmse001327 10 12 . 101978.1416015625 . 'relative height' bmse001327 10 13 . 50918.4765625 . 'relative height' bmse001327 10 14 . 128730.1005859375 . 'relative height' bmse001327 10 15 . 58489.0458984375 . 'relative height' bmse001327 10 16 . 45381.357421875 . 'relative height' bmse001327 10 17 . 130496.6796875 . 'relative height' bmse001327 10 18 . 57012.5263671875 . 'relative height' bmse001327 10 19 . 96229.5458984375 . 'relative height' bmse001327 10 20 . 73072.0009765625 . 'relative height' bmse001327 10 21 . 118721.3916015625 . 'relative height' bmse001327 10 22 . 116852.6318359375 . 'relative height' bmse001327 10 23 . 129251.517578125 . 'relative height' bmse001327 10 24 . 482219.9267578125 . 'relative height' bmse001327 10 25 . 66176.09375 . 'relative height' bmse001327 10 26 . 95152.5888671875 . 'relative height' bmse001327 10 27 . 71737.9248046875 . 'relative height' bmse001327 10 28 . 244535.6962890625 . 'relative height' bmse001327 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 . 1 103.6631844498626 . . . . . . . . . . . bmse001327 10 1 . 2 4.112925775500562 . . . . . . . . . . . bmse001327 10 2 . 1 103.25882451051916 . . . . . . . . . . . bmse001327 10 2 . 2 4.238379851188677 . . . . . . . . . . . bmse001327 10 3 . 1 101.34730479725928 . . . . . . . . . . . bmse001327 10 3 . 2 4.774634527659444 . . . . . . . . . . . bmse001327 10 4 . 1 96.38470554168075 . . . . . . . . . . . bmse001327 10 4 . 2 4.32201590164742 . . . . . . . . . . . bmse001327 10 5 . 1 91.82646622544566 . . . . . . . . . . . bmse001327 10 5 . 2 4.8804095326513846 . . . . . . . . . . . bmse001327 10 6 . 1 84.63090483338607 . . . . . . . . . . . bmse001327 10 6 . 2 3.5864571082037635 . . . . . . . . . . . bmse001327 10 7 . 1 81.63898482685512 . . . . . . . . . . . bmse001327 10 7 . 2 3.4589958024345395 . . . . . . . . . . . bmse001327 10 8 . 1 80.97591066324557 . . . . . . . . . . . bmse001327 10 8 . 2 3.275404747335749 . . . . . . . . . . . bmse001327 10 9 . 1 75.88804975414774 . . . . . . . . . . . bmse001327 10 9 . 2 3.1565485914387406 . . . . . . . . . . . bmse001327 10 10 . 1 75.47154015066724 . . . . . . . . . . . bmse001327 10 10 . 2 3.4467445420335032 . . . . . . . . . . . bmse001327 10 11 . 1 75.0133795868387 . . . . . . . . . . . bmse001327 10 11 . 2 3.475230034116425 . . . . . . . . . . . bmse001327 10 12 . 1 74.55521902301014 . . . . . . . . . . . bmse001327 10 12 . 2 3.2669298732600613 . . . . . . . . . . . bmse001327 10 13 . 1 74.20118586005171 . . . . . . . . . . . bmse001327 10 13 . 2 2.9553698036031073 . . . . . . . . . . . bmse001327 10 14 . 1 72.5351474461297 . . . . . . . . . . . bmse001327 10 14 . 2 3.307877768129261 . . . . . . . . . . . bmse001327 10 15 . 1 71.84790660038686 . . . . . . . . . . . bmse001327 10 15 . 2 3.1618896212042884 . . . . . . . . . . . bmse001327 10 16 . 1 71.13984027447 . . . . . . . . . . . bmse001327 10 16 . 2 3.544663421068546 . . . . . . . . . . . bmse001327 10 17 . 1 70.34847202785704 . . . . . . . . . . . bmse001327 10 17 . 2 3.3114384546396263 . . . . . . . . . . . bmse001327 10 18 . 1 69.51545282089604 . . . . . . . . . . . bmse001327 10 18 . 2 3.703113970779797 . . . . . . . . . . . bmse001327 10 19 . 1 69.26554705880774 . . . . . . . . . . . bmse001327 10 19 . 2 3.4414035122679554 . . . . . . . . . . . bmse001327 10 20 . 1 68.43252785184673 . . . . . . . . . . . bmse001327 10 20 . 2 3.206398202583853 . . . . . . . . . . . bmse001327 10 21 . 1 67.9951927681922 . . . . . . . . . . . bmse001327 10 21 . 2 3.5873916591929285 . . . . . . . . . . . bmse001327 10 22 . 1 67.22465000175328 . . . . . . . . . . . bmse001327 10 22 . 2 3.843761087939222 . . . . . . . . . . . bmse001327 10 23 . 1 60.65292339816262 . . . . . . . . . . . bmse001327 10 23 . 2 3.6547251826022236 . . . . . . . . . . . bmse001327 10 24 . 1 60.24468256759806 . . . . . . . . . . . bmse001327 10 24 . 2 3.489740445787609 . . . . . . . . . . . bmse001327 10 25 . 1 60.215522508272024 . . . . . . . . . . . bmse001327 10 25 . 2 3.7340849294244434 . . . . . . . . . . . bmse001327 10 26 . 1 59.9822420336637 . . . . . . . . . . . bmse001327 10 26 . 2 3.642194696261873 . . . . . . . . . . . bmse001327 10 27 . 1 54.791751473628636 . . . . . . . . . . . bmse001327 10 27 . 2 3.418734356525623 . . . . . . . . . . . bmse001327 10 28 . 1 23.07666763905557 . . . . . . . . . . . bmse001327 10 28 . 2 1.8065811563049572 . . . . . . . . . . . bmse001327 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 bmse001327 _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 . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 2 2 . . . bmse001327 2 3 . . . bmse001327 2 4 . . . bmse001327 2 5 . . . bmse001327 2 6 . . . bmse001327 2 7 . . . bmse001327 2 8 . . . bmse001327 2 9 . . . bmse001327 2 10 . . . bmse001327 2 11 . . . bmse001327 2 12 . . . bmse001327 2 13 . . . bmse001327 2 14 . . . bmse001327 2 15 . . . bmse001327 2 16 . . . bmse001327 2 17 . . . bmse001327 2 18 . . . bmse001327 2 19 . . . bmse001327 2 20 . . . bmse001327 2 21 . . . bmse001327 2 22 . . . bmse001327 2 23 . . . bmse001327 2 24 . . . bmse001327 2 25 . . . bmse001327 2 26 . . . bmse001327 2 27 . . . bmse001327 2 28 . . . bmse001327 2 29 . . . bmse001327 2 30 . . . bmse001327 2 31 . . . bmse001327 2 32 . . . bmse001327 2 33 . . . bmse001327 2 34 . . . bmse001327 2 35 . . . bmse001327 2 36 . . . bmse001327 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 . 8.355806 . 'relative height' bmse001327 2 2 . 11.68644 . 'relative height' bmse001327 2 3 . 8.842254 . 'relative height' bmse001327 2 4 . 9.648638 . 'relative height' bmse001327 2 5 . 8.512937 . 'relative height' bmse001327 2 6 . 3.853158 . 'relative height' bmse001327 2 7 . 15.0 . 'relative height' bmse001327 2 8 . 5.018202 . 'relative height' bmse001327 2 9 . 7.287397 . 'relative height' bmse001327 2 10 . 2.280541 . 'relative height' bmse001327 2 11 . 12.81821 . 'relative height' bmse001327 2 12 . 10.83308 . 'relative height' bmse001327 2 13 . 11.01627 . 'relative height' bmse001327 2 14 . 8.309383 . 'relative height' bmse001327 2 15 . 7.857778 . 'relative height' bmse001327 2 16 . 8.050208 . 'relative height' bmse001327 2 17 . 2.268104 . 'relative height' bmse001327 2 18 . 12.15236 . 'relative height' bmse001327 2 19 . 5.201587 . 'relative height' bmse001327 2 20 . 4.857661 . 'relative height' bmse001327 2 21 . 1.59272 . 'relative height' bmse001327 2 22 . 13.32706 . 'relative height' bmse001327 2 23 . 5.120849 . 'relative height' bmse001327 2 24 . 5.480298 . 'relative height' bmse001327 2 25 . 8.001218 . 'relative height' bmse001327 2 26 . 11.76958 . 'relative height' bmse001327 2 27 . 10.47127 . 'relative height' bmse001327 2 28 . 5.335941 . 'relative height' bmse001327 2 29 . 7.059747 . 'relative height' bmse001327 2 30 . 14.3163 . 'relative height' bmse001327 2 31 . 9.583774 . 'relative height' bmse001327 2 32 . 7.799474 . 'relative height' bmse001327 2 33 . 5.924199 . 'relative height' bmse001327 2 34 . 3.349366 . 'relative height' bmse001327 2 35 . 9.15127 . 'relative height' bmse001327 2 36 . 13.1289 . 'relative height' bmse001327 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 . 1 177.751038 . . . . . . . . . . . bmse001327 2 2 . 1 106.227516 . . . . . . . . . . . bmse001327 2 3 . 1 105.642807 . . . . . . . . . . . bmse001327 2 4 . 1 105.339493 . . . . . . . . . . . bmse001327 2 5 . 1 98.473175 . . . . . . . . . . . bmse001327 2 6 . 1 94.536621 . . . . . . . . . . . bmse001327 2 7 . 1 84.711243 . . . . . . . . . . . bmse001327 2 8 . 1 81.047203 . . . . . . . . . . . bmse001327 2 9 . 1 80.937576 . . . . . . . . . . . bmse001327 2 10 . 1 78.093323 . . . . . . . . . . . bmse001327 2 11 . 1 78.015358 . . . . . . . . . . . bmse001327 2 12 . 1 77.90905 . . . . . . . . . . . bmse001327 2 13 . 1 77.630241 . . . . . . . . . . . bmse001327 2 14 . 1 77.534859 . . . . . . . . . . . bmse001327 2 15 . 1 77.073097 . . . . . . . . . . . bmse001327 2 16 . 1 76.501137 . . . . . . . . . . . bmse001327 2 17 . 1 75.22496 . . . . . . . . . . . bmse001327 2 18 . 1 75.170151 . . . . . . . . . . . bmse001327 2 19 . 1 74.125626 . . . . . . . . . . . bmse001327 2 20 . 1 73.840561 . . . . . . . . . . . bmse001327 2 21 . 1 73.679115 . . . . . . . . . . . bmse001327 2 22 . 1 73.403282 . . . . . . . . . . . bmse001327 2 23 . 1 72.850319 . . . . . . . . . . . bmse001327 2 24 . 1 72.765175 . . . . . . . . . . . bmse001327 2 25 . 1 72.742668 . . . . . . . . . . . bmse001327 2 26 . 1 71.241905 . . . . . . . . . . . bmse001327 2 27 . 1 71.155632 . . . . . . . . . . . bmse001327 2 28 . 1 71.072807 . . . . . . . . . . . bmse001327 2 29 . 1 71.05188 . . . . . . . . . . . bmse001327 2 30 . 1 63.752628 . . . . . . . . . . . bmse001327 2 31 . 1 63.698521 . . . . . . . . . . . bmse001327 2 32 . 1 63.183346 . . . . . . . . . . . bmse001327 2 33 . 1 62.766193 . . . . . . . . . . . bmse001327 2 34 . 1 62.631554 . . . . . . . . . . . bmse001327 2 35 . 1 57.42865 . . . . . . . . . . . bmse001327 2 36 . 1 24.958759 . . . . . . . . . . . bmse001327 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 . . . . 6 177.751038 1 . 1 1 1 BMET001327 C6 . . . bmse001327 2 5 1 . . . . 23 98.473175 1 . 1 1 1 BMET001327 C23 . . . bmse001327 2 7 1 . . . . 21 84.711243 1 . 1 1 1 BMET001327 C21 . . . bmse001327 2 29 1 . . . . 19 71.05188 1 . 1 1 1 BMET001327 C19 . . . bmse001327 2 33 1 . . . . 5 62.766193 1 . 1 1 1 BMET001327 C5 . . . bmse001327 2 35 1 . . . . 11 57.42865 1 . 1 1 1 BMET001327 C11 . . . bmse001327 2 36 1 . . . . 1 24.958759 1 . 1 1 1 BMET001327 C1 . . . bmse001327 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 bmse001327 _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 . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 3 2 . . . bmse001327 3 3 . . . bmse001327 3 4 . . . bmse001327 3 5 . . . bmse001327 3 6 . . . bmse001327 3 7 . . . bmse001327 3 8 . . . bmse001327 3 9 . . . bmse001327 3 10 . . . bmse001327 3 11 . . . bmse001327 3 12 . . . bmse001327 3 13 . . . bmse001327 3 14 . . . bmse001327 3 15 . . . bmse001327 3 16 . . . bmse001327 3 17 . . . bmse001327 3 18 . . . bmse001327 3 19 . . . bmse001327 3 20 . . . bmse001327 3 21 . . . bmse001327 3 22 . . . bmse001327 3 23 . . . bmse001327 3 24 . . . bmse001327 3 25 . . . bmse001327 3 26 . . . bmse001327 3 27 . . . bmse001327 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 . 12.34253 . 'relative height' bmse001327 3 2 . 9.79007 . 'relative height' bmse001327 3 3 . 6.787671 . 'relative height' bmse001327 3 4 . 10.45371 . 'relative height' bmse001327 3 5 . 9.077302 . 'relative height' bmse001327 3 6 . 4.609553 . 'relative height' bmse001327 3 7 . 15.0 . 'relative height' bmse001327 3 8 . 4.908377 . 'relative height' bmse001327 3 9 . 7.20488 . 'relative height' bmse001327 3 10 . 13.94625 . 'relative height' bmse001327 3 11 . 11.70299 . 'relative height' bmse001327 3 12 . 12.0438 . 'relative height' bmse001327 3 13 . 9.223205 . 'relative height' bmse001327 3 14 . 8.48167 . 'relative height' bmse001327 3 15 . 9.144834 . 'relative height' bmse001327 3 16 . 12.15541 . 'relative height' bmse001327 3 17 . 5.241361 . 'relative height' bmse001327 3 18 . 5.310584 . 'relative height' bmse001327 3 19 . 13.60105 . 'relative height' bmse001327 3 20 . 5.504729 . 'relative height' bmse001327 3 21 . 5.680513 . 'relative height' bmse001327 3 22 . 8.39685 . 'relative height' bmse001327 3 23 . 14.40873 . 'relative height' bmse001327 3 24 . 11.61617 . 'relative height' bmse001327 3 25 . 6.506322 . 'relative height' bmse001327 3 26 . 8.830443 . 'relative height' bmse001327 3 27 . 9.754286 . 'relative height' bmse001327 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 . 1 106.224213 . . . . . . . . . . . bmse001327 3 2 . 1 105.638039 . . . . . . . . . . . bmse001327 3 3 . 1 105.616364 . . . . . . . . . . . bmse001327 3 4 . 1 105.338463 . . . . . . . . . . . bmse001327 3 5 . 1 98.46907 . . . . . . . . . . . bmse001327 3 6 . 1 94.534348 . . . . . . . . . . . bmse001327 3 7 . 1 84.706139 . . . . . . . . . . . bmse001327 3 8 . 1 81.040062 . . . . . . . . . . . bmse001327 3 9 . 1 80.929535 . . . . . . . . . . . bmse001327 3 10 . 1 78.011009 . . . . . . . . . . . bmse001327 3 11 . 1 77.904137 . . . . . . . . . . . bmse001327 3 12 . 1 77.627129 . . . . . . . . . . . bmse001327 3 13 . 1 77.532089 . . . . . . . . . . . bmse001327 3 14 . 1 77.069504 . . . . . . . . . . . bmse001327 3 15 . 1 76.498352 . . . . . . . . . . . bmse001327 3 16 . 1 75.165146 . . . . . . . . . . . bmse001327 3 17 . 1 74.122665 . . . . . . . . . . . bmse001327 3 18 . 1 73.835907 . . . . . . . . . . . bmse001327 3 19 . 1 73.398888 . . . . . . . . . . . bmse001327 3 20 . 1 72.848488 . . . . . . . . . . . bmse001327 3 21 . 1 72.762642 . . . . . . . . . . . bmse001327 3 22 . 1 72.738861 . . . . . . . . . . . bmse001327 3 23 . 1 71.238625 . . . . . . . . . . . bmse001327 3 24 . 1 71.150764 . . . . . . . . . . . bmse001327 3 25 . 1 71.071045 . . . . . . . . . . . bmse001327 3 26 . 1 71.049393 . . . . . . . . . . . bmse001327 3 27 . 1 57.424953 . . . . . . . . . . . bmse001327 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 bmse001327 _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 . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 4 2 . . . bmse001327 4 3 . . . bmse001327 4 4 . . . bmse001327 4 5 . . . bmse001327 4 6 . . . bmse001327 4 7 . . . bmse001327 4 8 . . . bmse001327 4 9 . . . bmse001327 4 10 . . . bmse001327 4 11 . . . bmse001327 4 12 . . . bmse001327 4 13 . . . bmse001327 4 14 . . . bmse001327 4 15 . . . bmse001327 4 16 . . . bmse001327 4 17 . . . bmse001327 4 18 . . . bmse001327 4 19 . . . bmse001327 4 20 . . . bmse001327 4 21 . . . bmse001327 4 22 . . . bmse001327 4 23 . . . bmse001327 4 24 . . . bmse001327 4 25 . . . bmse001327 4 26 . . . bmse001327 4 27 . . . bmse001327 4 28 . . . bmse001327 4 29 . . . bmse001327 4 30 . . . bmse001327 4 31 . . . bmse001327 4 32 . . . bmse001327 4 33 . . . bmse001327 4 34 . . . bmse001327 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 8.16778 . 'relative height' bmse001327 4 2 . 6.115841 . 'relative height' bmse001327 4 3 . 3.822631 . 'relative height' bmse001327 4 4 . 6.685854 . 'relative height' bmse001327 4 5 . 6.77242 . 'relative height' bmse001327 4 6 . 2.963432 . 'relative height' bmse001327 4 7 . 5.191383 . 'relative height' bmse001327 4 8 . 8.863408 . 'relative height' bmse001327 4 9 . 3.043017 . 'relative height' bmse001327 4 10 . 5.300167 . 'relative height' bmse001327 4 11 . 9.479189 . 'relative height' bmse001327 4 12 . 7.226594 . 'relative height' bmse001327 4 13 . 8.113385 . 'relative height' bmse001327 4 14 . 6.901315 . 'relative height' bmse001327 4 15 . 6.498253 . 'relative height' bmse001327 4 16 . 7.057292 . 'relative height' bmse001327 4 17 . 7.437524 . 'relative height' bmse001327 4 18 . 3.869721 . 'relative height' bmse001327 4 19 . 3.318942 . 'relative height' bmse001327 4 20 . 9.913512 . 'relative height' bmse001327 4 21 . 4.179194 . 'relative height' bmse001327 4 22 . 3.583062 . 'relative height' bmse001327 4 23 . 5.092352 . 'relative height' bmse001327 4 24 . 10.29579 . 'relative height' bmse001327 4 25 . 7.545517 . 'relative height' bmse001327 4 26 . 3.57328 . 'relative height' bmse001327 4 27 . 5.378951 . 'relative height' bmse001327 4 28 . -15.0 . 'relative height' bmse001327 4 29 . -8.186856 . 'relative height' bmse001327 4 30 . -7.949606 . 'relative height' bmse001327 4 31 . -5.681747 . 'relative height' bmse001327 4 32 . -3.623547 . 'relative height' bmse001327 4 33 . 6.299996 . 'relative height' bmse001327 4 34 . 11.39538 . 'relative height' bmse001327 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 . 1 106.222328 . . . . . . . . . . . bmse001327 4 2 . 1 105.636604 . . . . . . . . . . . bmse001327 4 3 . 1 105.613831 . . . . . . . . . . . bmse001327 4 4 . 1 105.337341 . . . . . . . . . . . bmse001327 4 5 . 1 98.467438 . . . . . . . . . . . bmse001327 4 6 . 1 94.532799 . . . . . . . . . . . bmse001327 4 7 . 1 84.72718 . . . . . . . . . . . bmse001327 4 8 . 1 84.705292 . . . . . . . . . . . bmse001327 4 9 . 1 81.040443 . . . . . . . . . . . bmse001327 4 10 . 1 80.928589 . . . . . . . . . . . bmse001327 4 11 . 1 78.009949 . . . . . . . . . . . bmse001327 4 12 . 1 77.903397 . . . . . . . . . . . bmse001327 4 13 . 1 77.626579 . . . . . . . . . . . bmse001327 4 14 . 1 77.531654 . . . . . . . . . . . bmse001327 4 15 . 1 77.069092 . . . . . . . . . . . bmse001327 4 16 . 1 76.498039 . . . . . . . . . . . bmse001327 4 17 . 1 75.164871 . . . . . . . . . . . bmse001327 4 18 . 1 74.121605 . . . . . . . . . . . bmse001327 4 19 . 1 73.836349 . . . . . . . . . . . bmse001327 4 20 . 1 73.398232 . . . . . . . . . . . bmse001327 4 21 . 1 72.84845 . . . . . . . . . . . bmse001327 4 22 . 1 72.762352 . . . . . . . . . . . bmse001327 4 23 . 1 72.738617 . . . . . . . . . . . bmse001327 4 24 . 1 71.2379 . . . . . . . . . . . bmse001327 4 25 . 1 71.150406 . . . . . . . . . . . bmse001327 4 26 . 1 71.071205 . . . . . . . . . . . bmse001327 4 27 . 1 71.048988 . . . . . . . . . . . bmse001327 4 28 . 1 63.750858 . . . . . . . . . . . bmse001327 4 29 . 1 63.693569 . . . . . . . . . . . bmse001327 4 30 . 1 63.178749 . . . . . . . . . . . bmse001327 4 31 . 1 62.761589 . . . . . . . . . . . bmse001327 4 32 . 1 62.625271 . . . . . . . . . . . bmse001327 4 33 . 1 57.425652 . . . . . . . . . . . bmse001327 4 34 . 1 24.954287 . . . . . . . . . . . bmse001327 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 bmse001327 _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 . . . . . . bmse001327 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 5 2 . . . bmse001327 5 3 . . . bmse001327 5 4 . . . bmse001327 5 5 . . . bmse001327 5 6 . . . bmse001327 5 7 . . . bmse001327 5 8 . . . bmse001327 5 9 . . . bmse001327 5 10 . . . bmse001327 5 11 . . . bmse001327 5 12 . . . bmse001327 5 13 . . . bmse001327 5 14 . . . bmse001327 5 15 . . . bmse001327 5 16 . . . bmse001327 5 17 . . . bmse001327 5 18 . . . bmse001327 5 19 . . . bmse001327 5 20 . . . bmse001327 5 21 . . . bmse001327 5 22 . . . bmse001327 5 23 . . . bmse001327 5 24 . . . bmse001327 5 25 . . . bmse001327 5 26 . . . bmse001327 5 27 . . . bmse001327 5 28 . . . bmse001327 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 . 136899.1015625 . 'relative height' bmse001327 5 2 . 113475.2099609375 . 'relative height' bmse001327 5 3 . 79201.955078125 . 'relative height' bmse001327 5 4 . 56948.2529296875 . 'relative height' bmse001327 5 5 . 95876.833984375 . 'relative height' bmse001327 5 6 . 84275.7822265625 . 'relative height' bmse001327 5 7 . 95957.16796875 . 'relative height' bmse001327 5 8 . 200049.271484375 . 'relative height' bmse001327 5 9 . 92031.9130859375 . 'relative height' bmse001327 5 10 . 50833.4111328125 . 'relative height' bmse001327 5 11 . 82614.1513671875 . 'relative height' bmse001327 5 12 . 76720.0478515625 . 'relative height' bmse001327 5 13 . 91976.6142578125 . 'relative height' bmse001327 5 14 . 39541.0966796875 . 'relative height' bmse001327 5 15 . 45451.8916015625 . 'relative height' bmse001327 5 16 . 95187.5712890625 . 'relative height' bmse001327 5 17 . 92209.2626953125 . 'relative height' bmse001327 5 18 . 50695.435546875 . 'relative height' bmse001327 5 19 . 79488.5849609375 . 'relative height' bmse001327 5 20 . 175980.89453125 . 'relative height' bmse001327 5 21 . 152835.0673828125 . 'relative height' bmse001327 5 22 . 427854.0283203125 . 'relative height' bmse001327 5 23 . 95779.181640625 . 'relative height' bmse001327 5 24 . 152439.77734375 . 'relative height' bmse001327 5 25 . 85336.5322265625 . 'relative height' bmse001327 5 26 . 76797.0068359375 . 'relative height' bmse001327 5 27 . 74847.505859375 . 'relative height' bmse001327 5 28 . 289849.0 . 'relative height' bmse001327 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 . 1 105.99639133346649 . . . . . . . . . . . bmse001327 5 1 . 2 4.437308576709971 . . . . . . . . . . . bmse001327 5 2 . 1 105.40138352325457 . . . . . . . . . . . bmse001327 5 2 . 2 4.720029096057511 . . . . . . . . . . . bmse001327 5 3 . 1 98.5162931479452 . . . . . . . . . . . bmse001327 5 3 . 2 4.653860463869789 . . . . . . . . . . . bmse001327 5 4 . 1 94.64874238156771 . . . . . . . . . . . bmse001327 5 4 . 2 5.21128106229969 . . . . . . . . . . . bmse001327 5 5 . 1 84.68915572683484 . . . . . . . . . . . bmse001327 5 5 . 2 3.7215207497275373 . . . . . . . . . . . bmse001327 5 6 . 1 84.81786265043185 . . . . . . . . . . . bmse001327 5 6 . 2 3.811459526827419 . . . . . . . . . . . bmse001327 5 7 . 1 81.02100840431996 . . . . . . . . . . . bmse001327 5 7 . 2 3.6388743059060245 . . . . . . . . . . . bmse001327 5 8 . 1 77.86768877619312 . . . . . . . . . . . bmse001327 5 8 . 2 3.7045053054113435 . . . . . . . . . . . bmse001327 5 9 . 1 77.86768877619312 . . . . . . . . . . . bmse001327 5 9 . 2 3.478442973781911 . . . . . . . . . . . bmse001327 5 10 . 1 77.54592146720059 . . . . . . . . . . . bmse001327 5 10 . 2 3.5853971951979866 . . . . . . . . . . . bmse001327 5 11 . 1 77.09544723461104 . . . . . . . . . . . bmse001327 5 11 . 2 3.6315819726276555 . . . . . . . . . . . bmse001327 5 12 . 1 76.45191261662598 . . . . . . . . . . . bmse001327 5 12 . 2 3.281549975265954 . . . . . . . . . . . bmse001327 5 13 . 1 75.22919684245434 . . . . . . . . . . . bmse001327 5 13 . 2 3.636443528146568 . . . . . . . . . . . bmse001327 5 14 . 1 74.07083453008123 . . . . . . . . . . . bmse001327 5 14 . 2 3.8163210823463314 . . . . . . . . . . . bmse001327 5 15 . 1 73.8134206828872 . . . . . . . . . . . bmse001327 5 15 . 2 3.56352019536288 . . . . . . . . . . . bmse001327 5 16 . 1 73.49165337389466 . . . . . . . . . . . bmse001327 5 16 . 2 3.50518152913593 . . . . . . . . . . . bmse001327 5 17 . 1 72.71941183231259 . . . . . . . . . . . bmse001327 5 17 . 2 3.5829664174385303 . . . . . . . . . . . bmse001327 5 18 . 1 72.65505837051408 . . . . . . . . . . . bmse001327 5 18 . 2 3.9354291925596883 . . . . . . . . . . . bmse001327 5 19 . 1 71.17492874914842 . . . . . . . . . . . bmse001327 5 19 . 2 3.56352019536288 . . . . . . . . . . . bmse001327 5 20 . 1 71.23928221094694 . . . . . . . . . . . bmse001327 5 20 . 2 3.9062598594462132 . . . . . . . . . . . bmse001327 5 21 . 1 70.98186836375291 . . . . . . . . . . . bmse001327 5 21 . 2 4.146906857632383 . . . . . . . . . . . bmse001327 5 22 . 1 63.83863410411866 . . . . . . . . . . . bmse001327 5 22 . 2 3.7458285273220997 . . . . . . . . . . . bmse001327 5 23 . 1 63.77428064232016 . . . . . . . . . . . bmse001327 5 23 . 2 3.711797638689712 . . . . . . . . . . . bmse001327 5 24 . 1 63.06639256253658 . . . . . . . . . . . bmse001327 5 24 . 2 3.7822901937139437 . . . . . . . . . . . bmse001327 5 25 . 1 62.808978715342555 . . . . . . . . . . . bmse001327 5 25 . 2 3.8552135264976317 . . . . . . . . . . . bmse001327 5 26 . 1 62.87333217714106 . . . . . . . . . . . bmse001327 5 26 . 2 3.9427215258380572 . . . . . . . . . . . bmse001327 5 27 . 1 57.531994847865 . . . . . . . . . . . bmse001327 5 27 . 2 3.8965367484083884 . . . . . . . . . . . bmse001327 5 28 . 1 25.022435888372506 . . . . . . . . . . . bmse001327 5 28 . 2 2.024050438578229 . . . . . . . . . . . bmse001327 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 bmse001327 _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 . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 6 2 . . . bmse001327 6 3 . . . bmse001327 6 4 . . . bmse001327 6 5 . . . bmse001327 6 6 . . . bmse001327 6 7 . . . bmse001327 6 8 . . . bmse001327 6 9 . . . bmse001327 6 10 . . . bmse001327 6 11 . . . bmse001327 6 12 . . . bmse001327 6 13 . . . bmse001327 6 14 . . . bmse001327 6 15 . . . bmse001327 6 16 . . . bmse001327 6 17 . . . bmse001327 6 18 . . . bmse001327 6 19 . . . bmse001327 6 20 . . . bmse001327 6 21 . . . bmse001327 6 22 . . . bmse001327 6 23 . . . bmse001327 6 24 . . . bmse001327 6 25 . . . bmse001327 6 26 . . . bmse001327 6 27 . . . bmse001327 6 28 . . . bmse001327 6 29 . . . bmse001327 6 30 . . . bmse001327 6 31 . . . bmse001327 6 32 . . . bmse001327 6 33 . . . bmse001327 6 34 . . . bmse001327 6 35 . . . bmse001327 6 36 . . . bmse001327 6 37 . . . bmse001327 6 38 . . . bmse001327 6 39 . . . bmse001327 6 40 . . . bmse001327 6 41 . . . bmse001327 6 42 . . . bmse001327 6 43 . . . bmse001327 6 44 . . . bmse001327 6 45 . . . bmse001327 6 46 . . . bmse001327 6 47 . . . bmse001327 6 48 . . . bmse001327 6 49 . . . bmse001327 6 50 . . . bmse001327 6 51 . . . bmse001327 6 52 . . . bmse001327 6 53 . . . bmse001327 6 54 . . . bmse001327 6 55 . . . bmse001327 6 56 . . . bmse001327 6 57 . . . bmse001327 6 58 . . . bmse001327 6 59 . . . bmse001327 6 60 . . . bmse001327 6 61 . . . bmse001327 6 62 . . . bmse001327 6 63 . . . bmse001327 6 64 . . . bmse001327 6 65 . . . bmse001327 6 66 . . . bmse001327 6 67 . . . bmse001327 6 68 . . . bmse001327 6 69 . . . bmse001327 6 70 . . . bmse001327 6 71 . . . bmse001327 6 72 . . . bmse001327 6 73 . . . bmse001327 6 74 . . . bmse001327 6 75 . . . bmse001327 6 76 . . . bmse001327 6 77 . . . bmse001327 6 78 . . . bmse001327 6 79 . . . bmse001327 6 80 . . . bmse001327 6 81 . . . bmse001327 6 82 . . . bmse001327 6 83 . . . bmse001327 6 84 . . . bmse001327 6 85 . . . bmse001327 6 86 . . . bmse001327 6 87 . . . bmse001327 6 88 . . . bmse001327 6 89 . . . bmse001327 6 90 . . . bmse001327 6 91 . . . bmse001327 6 92 . . . bmse001327 6 93 . . . bmse001327 6 94 . . . bmse001327 6 95 . . . bmse001327 6 96 . . . bmse001327 6 97 . . . bmse001327 6 98 . . . bmse001327 6 99 . . . bmse001327 6 100 . . . bmse001327 6 101 . . . bmse001327 6 102 . . . bmse001327 6 103 . . . bmse001327 6 104 . . . bmse001327 6 105 . . . bmse001327 6 106 . . . bmse001327 6 107 . . . bmse001327 6 108 . . . bmse001327 6 109 . . . bmse001327 6 110 . . . bmse001327 6 111 . . . bmse001327 6 112 . . . bmse001327 6 113 . . . bmse001327 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 . 0.1457879 . 'relative height' bmse001327 6 2 . 0.1625814 . 'relative height' bmse001327 6 3 . 0.1797061 . 'relative height' bmse001327 6 4 . 0.1680509 . 'relative height' bmse001327 6 5 . 0.02937534 . 'relative height' bmse001327 6 6 . 0.07756406 . 'relative height' bmse001327 6 7 . 0.08522691 . 'relative height' bmse001327 6 8 . 0.08837694 . 'relative height' bmse001327 6 9 . 0.09453998 . 'relative height' bmse001327 6 10 . 0.08506626 . 'relative height' bmse001327 6 11 . 0.09066679 . 'relative height' bmse001327 6 12 . 0.09314084 . 'relative height' bmse001327 6 13 . 0.1015664 . 'relative height' bmse001327 6 14 . 0.06651293 . 'relative height' bmse001327 6 15 . 0.1678665 . 'relative height' bmse001327 6 16 . 0.140266 . 'relative height' bmse001327 6 17 . 0.09096321 . 'relative height' bmse001327 6 18 . 0.09732081 . 'relative height' bmse001327 6 19 . 0.06311311 . 'relative height' bmse001327 6 20 . 0.06930979 . 'relative height' bmse001327 6 21 . 0.02624887 . 'relative height' bmse001327 6 22 . 0.04749838 . 'relative height' bmse001327 6 23 . 0.0655498 . 'relative height' bmse001327 6 24 . 0.1671941 . 'relative height' bmse001327 6 25 . 0.07136831 . 'relative height' bmse001327 6 26 . 0.1428351 . 'relative height' bmse001327 6 27 . 0.1484265 . 'relative height' bmse001327 6 28 . 0.05596521 . 'relative height' bmse001327 6 29 . 0.08539293 . 'relative height' bmse001327 6 30 . 0.06109099 . 'relative height' bmse001327 6 31 . 0.1354437 . 'relative height' bmse001327 6 32 . 0.0823801 . 'relative height' bmse001327 6 33 . 0.1121341 . 'relative height' bmse001327 6 34 . 0.1004848 . 'relative height' bmse001327 6 35 . 0.08834979 . 'relative height' bmse001327 6 36 . 0.1209398 . 'relative height' bmse001327 6 37 . 0.1584574 . 'relative height' bmse001327 6 38 . 0.1888871 . 'relative height' bmse001327 6 39 . 0.04576367 . 'relative height' bmse001327 6 40 . 0.04812203 . 'relative height' bmse001327 6 41 . 0.1311338 . 'relative height' bmse001327 6 42 . 0.1576939 . 'relative height' bmse001327 6 43 . 0.1504767 . 'relative height' bmse001327 6 44 . 0.0950449 . 'relative height' bmse001327 6 45 . 0.1515097 . 'relative height' bmse001327 6 46 . 0.07609663 . 'relative height' bmse001327 6 47 . 0.04699589 . 'relative height' bmse001327 6 48 . 0.04616237 . 'relative height' bmse001327 6 49 . 0.03006253 . 'relative height' bmse001327 6 50 . 0.1929677 . 'relative height' bmse001327 6 51 . 0.2137224 . 'relative height' bmse001327 6 52 . 0.02657853 . 'relative height' bmse001327 6 53 . 0.201279 . 'relative height' bmse001327 6 54 . 0.03750954 . 'relative height' bmse001327 6 55 . 0.03537648 . 'relative height' bmse001327 6 56 . 0.06313827 . 'relative height' bmse001327 6 57 . 0.07343346 . 'relative height' bmse001327 6 58 . 0.08930296 . 'relative height' bmse001327 6 59 . 0.1092734 . 'relative height' bmse001327 6 60 . 0.1334527 . 'relative height' bmse001327 6 61 . 0.1042402 . 'relative height' bmse001327 6 62 . 0.09051735 . 'relative height' bmse001327 6 63 . 0.1377275 . 'relative height' bmse001327 6 64 . 0.1324131 . 'relative height' bmse001327 6 65 . 0.1335715 . 'relative height' bmse001327 6 66 . 0.1525724 . 'relative height' bmse001327 6 67 . 0.2802857 . 'relative height' bmse001327 6 68 . 0.3333263 . 'relative height' bmse001327 6 69 . 0.1993641 . 'relative height' bmse001327 6 70 . 0.4308939 . 'relative height' bmse001327 6 71 . 0.3955658 . 'relative height' bmse001327 6 72 . 0.3754018 . 'relative height' bmse001327 6 73 . 0.2121396 . 'relative height' bmse001327 6 74 . 0.1950811 . 'relative height' bmse001327 6 75 . 0.2695732 . 'relative height' bmse001327 6 76 . 0.257947 . 'relative height' bmse001327 6 77 . 0.8715256 . 'relative height' bmse001327 6 78 . 0.9167142 . 'relative height' bmse001327 6 79 . 0.655572 . 'relative height' bmse001327 6 80 . 0.7011062 . 'relative height' bmse001327 6 81 . 0.6438887 . 'relative height' bmse001327 6 82 . 0.4878594 . 'relative height' bmse001327 6 83 . 0.2882501 . 'relative height' bmse001327 6 84 . 0.3153736 . 'relative height' bmse001327 6 85 . 0.4752775 . 'relative height' bmse001327 6 86 . 0.510573 . 'relative height' bmse001327 6 87 . 0.6265917 . 'relative height' bmse001327 6 88 . 0.3944862 . 'relative height' bmse001327 6 89 . 0.4908012 . 'relative height' bmse001327 6 90 . 0.2937773 . 'relative height' bmse001327 6 91 . 0.297144 . 'relative height' bmse001327 6 92 . 0.167749 . 'relative height' bmse001327 6 93 . 0.2213817 . 'relative height' bmse001327 6 94 . 0.1871031 . 'relative height' bmse001327 6 95 . 0.1003727 . 'relative height' bmse001327 6 96 . 0.2072853 . 'relative height' bmse001327 6 97 . 0.2328607 . 'relative height' bmse001327 6 98 . 0.2149978 . 'relative height' bmse001327 6 99 . 0.1548472 . 'relative height' bmse001327 6 100 . 0.03448434 . 'relative height' bmse001327 6 101 . 0.06521731 . 'relative height' bmse001327 6 102 . 0.07087046 . 'relative height' bmse001327 6 103 . 0.1479161 . 'relative height' bmse001327 6 104 . 0.340072 . 'relative height' bmse001327 6 105 . 0.486756 . 'relative height' bmse001327 6 106 . 0.3779596 . 'relative height' bmse001327 6 107 . 0.2124332 . 'relative height' bmse001327 6 108 . 0.02694139 . 'relative height' bmse001327 6 109 . 0.09376629 . 'relative height' bmse001327 6 110 . 0.1210786 . 'relative height' bmse001327 6 111 . 1.654777 . 'relative height' bmse001327 6 112 . 1.656884 . 'relative height' bmse001327 6 113 . 0.1952435 . 'relative height' bmse001327 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 7.716918 . . . . . . . . . . . bmse001327 6 2 . 1 7.708628 . . . . . . . . . . . bmse001327 6 3 . 1 7.700953 . . . . . . . . . . . bmse001327 6 4 . 1 7.692594 . . . . . . . . . . . bmse001327 6 5 . 1 7.672933 . . . . . . . . . . . bmse001327 6 6 . 1 6.701308 . . . . . . . . . . . bmse001327 6 7 . 1 6.688414 . . . . . . . . . . . bmse001327 6 8 . 1 6.360076 . . . . . . . . . . . bmse001327 6 9 . 1 6.350928 . . . . . . . . . . . bmse001327 6 10 . 1 5.01711 . . . . . . . . . . . bmse001327 6 11 . 1 5.007563 . . . . . . . . . . . bmse001327 6 12 . 1 4.930028 . . . . . . . . . . . bmse001327 6 13 . 1 4.921624 . . . . . . . . . . . bmse001327 6 14 . 1 4.902606 . . . . . . . . . . . bmse001327 6 15 . 1 4.893555 . . . . . . . . . . . bmse001327 6 16 . 1 4.885168 . . . . . . . . . . . bmse001327 6 17 . 1 4.865705 . . . . . . . . . . . bmse001327 6 18 . 1 4.857219 . . . . . . . . . . . bmse001327 6 19 . 1 4.794335 . . . . . . . . . . . bmse001327 6 20 . 1 4.77758 . . . . . . . . . . . bmse001327 6 21 . 1 4.604261 . . . . . . . . . . . bmse001327 6 22 . 1 4.591733 . . . . . . . . . . . bmse001327 6 23 . 1 4.58223 . . . . . . . . . . . bmse001327 6 24 . 1 4.571681 . . . . . . . . . . . bmse001327 6 25 . 1 4.559755 . . . . . . . . . . . bmse001327 6 26 . 1 4.542356 . . . . . . . . . . . bmse001327 6 27 . 1 4.533259 . . . . . . . . . . . bmse001327 6 28 . 1 4.514648 . . . . . . . . . . . bmse001327 6 29 . 1 4.502512 . . . . . . . . . . . bmse001327 6 30 . 1 4.490257 . . . . . . . . . . . bmse001327 6 31 . 1 4.413967 . . . . . . . . . . . bmse001327 6 32 . 1 4.36973 . . . . . . . . . . . bmse001327 6 33 . 1 4.360405 . . . . . . . . . . . bmse001327 6 34 . 1 4.354137 . . . . . . . . . . . bmse001327 6 35 . 1 4.342571 . . . . . . . . . . . bmse001327 6 36 . 1 4.327839 . . . . . . . . . . . bmse001327 6 37 . 1 4.312981 . . . . . . . . . . . bmse001327 6 38 . 1 4.306233 . . . . . . . . . . . bmse001327 6 39 . 1 4.279487 . . . . . . . . . . . bmse001327 6 40 . 1 4.276087 . . . . . . . . . . . bmse001327 6 41 . 1 4.263716 . . . . . . . . . . . bmse001327 6 42 . 1 4.249178 . . . . . . . . . . . bmse001327 6 43 . 1 4.238223 . . . . . . . . . . . bmse001327 6 44 . 1 4.229039 . . . . . . . . . . . bmse001327 6 45 . 1 4.22357 . . . . . . . . . . . bmse001327 6 46 . 1 4.213512 . . . . . . . . . . . bmse001327 6 47 . 1 4.199791 . . . . . . . . . . . bmse001327 6 48 . 1 4.185578 . . . . . . . . . . . bmse001327 6 49 . 1 4.176696 . . . . . . . . . . . bmse001327 6 50 . 1 4.12243 . . . . . . . . . . . bmse001327 6 51 . 1 4.108231 . . . . . . . . . . . bmse001327 6 52 . 1 4.067189 . . . . . . . . . . . bmse001327 6 53 . 1 3.845213 . . . . . . . . . . . bmse001327 6 54 . 1 3.784404 . . . . . . . . . . . bmse001327 6 55 . 1 3.770411 . . . . . . . . . . . bmse001327 6 56 . 1 3.756945 . . . . . . . . . . . bmse001327 6 57 . 1 3.746376 . . . . . . . . . . . bmse001327 6 58 . 1 3.734569 . . . . . . . . . . . bmse001327 6 59 . 1 3.721858 . . . . . . . . . . . bmse001327 6 60 . 1 3.714861 . . . . . . . . . . . bmse001327 6 61 . 1 3.708206 . . . . . . . . . . . bmse001327 6 62 . 1 3.701827 . . . . . . . . . . . bmse001327 6 63 . 1 3.695139 . . . . . . . . . . . bmse001327 6 64 . 1 3.688051 . . . . . . . . . . . bmse001327 6 65 . 1 3.680259 . . . . . . . . . . . bmse001327 6 66 . 1 3.668469 . . . . . . . . . . . bmse001327 6 67 . 1 3.655079 . . . . . . . . . . . bmse001327 6 68 . 1 3.646554 . . . . . . . . . . . bmse001327 6 69 . 1 3.61194 . . . . . . . . . . . bmse001327 6 70 . 1 3.592157 . . . . . . . . . . . bmse001327 6 71 . 1 3.584853 . . . . . . . . . . . bmse001327 6 72 . 1 3.576294 . . . . . . . . . . . bmse001327 6 73 . 1 3.554783 . . . . . . . . . . . bmse001327 6 74 . 1 3.535951 . . . . . . . . . . . bmse001327 6 75 . 1 3.521761 . . . . . . . . . . . bmse001327 6 76 . 1 3.517185 . . . . . . . . . . . bmse001327 6 77 . 1 3.491373 . . . . . . . . . . . bmse001327 6 78 . 1 3.482687 . . . . . . . . . . . bmse001327 6 79 . 1 3.469836 . . . . . . . . . . . bmse001327 6 80 . 1 3.458765 . . . . . . . . . . . bmse001327 6 81 . 1 3.444151 . . . . . . . . . . . bmse001327 6 82 . 1 3.431736 . . . . . . . . . . . bmse001327 6 83 . 1 3.41578 . . . . . . . . . . . bmse001327 6 84 . 1 3.411748 . . . . . . . . . . . bmse001327 6 85 . 1 3.33145 . . . . . . . . . . . bmse001327 6 86 . 1 3.325496 . . . . . . . . . . . bmse001327 6 87 . 1 3.316828 . . . . . . . . . . . bmse001327 6 88 . 1 3.294548 . . . . . . . . . . . bmse001327 6 89 . 1 3.274936 . . . . . . . . . . . bmse001327 6 90 . 1 3.266962 . . . . . . . . . . . bmse001327 6 91 . 1 3.258527 . . . . . . . . . . . bmse001327 6 92 . 1 3.234117 . . . . . . . . . . . bmse001327 6 93 . 1 3.215055 . . . . . . . . . . . bmse001327 6 94 . 1 3.197008 . . . . . . . . . . . bmse001327 6 95 . 1 3.186331 . . . . . . . . . . . bmse001327 6 96 . 1 3.172476 . . . . . . . . . . . bmse001327 6 97 . 1 3.165697 . . . . . . . . . . . bmse001327 6 98 . 1 3.161307 . . . . . . . . . . . bmse001327 6 99 . 1 3.146754 . . . . . . . . . . . bmse001327 6 100 . 1 3.085217 . . . . . . . . . . . bmse001327 6 101 . 1 2.956623 . . . . . . . . . . . bmse001327 6 102 . 1 2.94713 . . . . . . . . . . . bmse001327 6 103 . 1 2.511315 . . . . . . . . . . . bmse001327 6 104 . 1 2.507841 . . . . . . . . . . . bmse001327 6 105 . 1 2.504236 . . . . . . . . . . . bmse001327 6 106 . 1 2.500687 . . . . . . . . . . . bmse001327 6 107 . 1 2.497214 . . . . . . . . . . . bmse001327 6 108 . 1 1.943865 . . . . . . . . . . . bmse001327 6 109 . 1 1.829528 . . . . . . . . . . . bmse001327 6 110 . 1 1.82663 . . . . . . . . . . . bmse001327 6 111 . 1 1.810915 . . . . . . . . . . . bmse001327 6 112 . 1 1.809357 . . . . . . . . . . . bmse001327 6 113 . 1 1.232345 . . . . . . . . . . . bmse001327 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 bmse001327 _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 . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 7 2 . . . bmse001327 7 3 . . . bmse001327 7 4 . . . bmse001327 7 5 . . . bmse001327 7 6 . . . bmse001327 7 7 . . . bmse001327 7 8 . . . bmse001327 7 9 . . . bmse001327 7 10 . . . bmse001327 7 11 . . . bmse001327 7 12 . . . bmse001327 7 13 . . . bmse001327 7 14 . . . bmse001327 7 15 . . . bmse001327 7 16 . . . bmse001327 7 17 . . . bmse001327 7 18 . . . bmse001327 7 19 . . . bmse001327 7 20 . . . bmse001327 7 21 . . . bmse001327 7 22 . . . bmse001327 7 23 . . . bmse001327 7 24 . . . bmse001327 7 25 . . . bmse001327 7 26 . . . bmse001327 7 27 . . . bmse001327 7 28 . . . bmse001327 7 29 . . . bmse001327 7 30 . . . bmse001327 7 31 . . . bmse001327 7 32 . . . bmse001327 7 33 . . . bmse001327 7 34 . . . bmse001327 7 35 . . . bmse001327 7 36 . . . bmse001327 7 37 . . . bmse001327 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 . 0.0850423 . 'relative height' bmse001327 7 2 . 0.08370592 . 'relative height' bmse001327 7 3 . 0.1288399 . 'relative height' bmse001327 7 4 . 0.02677667 . 'relative height' bmse001327 7 5 . 0.06609455 . 'relative height' bmse001327 7 6 . 0.06710975 . 'relative height' bmse001327 7 7 . 0.08659039 . 'relative height' bmse001327 7 8 . 0.08583133 . 'relative height' bmse001327 7 9 . 0.06115465 . 'relative height' bmse001327 7 10 . 0.097036 . 'relative height' bmse001327 7 11 . 0.06035858 . 'relative height' bmse001327 7 12 . 0.06550688 . 'relative height' bmse001327 7 13 . 0.06835373 . 'relative height' bmse001327 7 14 . 0.07175295 . 'relative height' bmse001327 7 15 . 0.1154799 . 'relative height' bmse001327 7 16 . 0.1474539 . 'relative height' bmse001327 7 17 . 0.1005369 . 'relative height' bmse001327 7 18 . 0.09301018 . 'relative height' bmse001327 7 19 . 0.08087015 . 'relative height' bmse001327 7 20 . 0.08295279 . 'relative height' bmse001327 7 21 . 0.1351103 . 'relative height' bmse001327 7 22 . 0.08280559 . 'relative height' bmse001327 7 23 . 0.0786446 . 'relative height' bmse001327 7 24 . 0.1516844 . 'relative height' bmse001327 7 25 . 0.07587002 . 'relative height' bmse001327 7 26 . 0.0696154 . 'relative height' bmse001327 7 27 . 0.06857274 . 'relative height' bmse001327 7 28 . 0.1191578 . 'relative height' bmse001327 7 29 . 0.1242901 . 'relative height' bmse001327 7 30 . 0.09678808 . 'relative height' bmse001327 7 31 . 0.09785719 . 'relative height' bmse001327 7 32 . 0.1995637 . 'relative height' bmse001327 7 33 . 0.07359699 . 'relative height' bmse001327 7 34 . 0.08141396 . 'relative height' bmse001327 7 35 . 0.1507517 . 'relative height' bmse001327 7 36 . 0.1085107 . 'relative height' bmse001327 7 37 . 0.1905401 . 'relative height' bmse001327 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 . 1 170.748642 . . . . . . . . . . . bmse001327 7 2 . 1 170.728378 . . . . . . . . . . . bmse001327 7 3 . 1 103.991974 . . . . . . . . . . . bmse001327 7 4 . 1 103.879669 . . . . . . . . . . . bmse001327 7 5 . 1 103.578201 . . . . . . . . . . . bmse001327 7 6 . 1 103.529671 . . . . . . . . . . . bmse001327 7 7 . 1 101.674698 . . . . . . . . . . . bmse001327 7 8 . 1 96.652496 . . . . . . . . . . . bmse001327 7 9 . 1 92.058472 . . . . . . . . . . . bmse001327 7 10 . 1 84.942444 . . . . . . . . . . . bmse001327 7 11 . 1 81.931969 . . . . . . . . . . . bmse001327 7 12 . 1 81.87722 . . . . . . . . . . . bmse001327 7 13 . 1 81.363678 . . . . . . . . . . . bmse001327 7 14 . 1 81.021904 . . . . . . . . . . . bmse001327 7 15 . 1 76.275009 . . . . . . . . . . . bmse001327 7 16 . 1 75.782928 . . . . . . . . . . . bmse001327 7 17 . 1 75.289528 . . . . . . . . . . . bmse001327 7 18 . 1 74.989853 . . . . . . . . . . . bmse001327 7 19 . 1 74.725555 . . . . . . . . . . . bmse001327 7 20 . 1 74.500542 . . . . . . . . . . . bmse001327 7 21 . 1 72.758308 . . . . . . . . . . . bmse001327 7 22 . 1 72.129974 . . . . . . . . . . . bmse001327 7 23 . 1 71.352074 . . . . . . . . . . . bmse001327 7 24 . 1 70.620934 . . . . . . . . . . . bmse001327 7 25 . 1 69.816887 . . . . . . . . . . . bmse001327 7 26 . 1 69.583916 . . . . . . . . . . . bmse001327 7 27 . 1 69.546661 . . . . . . . . . . . bmse001327 7 28 . 1 68.636002 . . . . . . . . . . . bmse001327 7 29 . 1 68.253487 . . . . . . . . . . . bmse001327 7 30 . 1 67.367134 . . . . . . . . . . . bmse001327 7 31 . 1 60.771423 . . . . . . . . . . . bmse001327 7 32 . 1 60.628513 . . . . . . . . . . . bmse001327 7 33 . 1 60.537209 . . . . . . . . . . . bmse001327 7 34 . 1 60.462826 . . . . . . . . . . . bmse001327 7 35 . 1 60.405281 . . . . . . . . . . . bmse001327 7 36 . 1 54.994484 . . . . . . . . . . . bmse001327 7 37 . 1 23.258541 . . . . . . . . . . . bmse001327 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 . . . . 6 170.748642 1 . 1 1 1 BMET001327 C6 . . . bmse001327 7 8 1 . . . . 23 96.652496 1 . 1 1 1 BMET001327 C23 . . . bmse001327 7 36 1 . . . . 11 54.994484 1 . 1 1 1 BMET001327 C11 . . . bmse001327 7 37 1 . . . . 1 23.258541 1 . 1 1 1 BMET001327 C1 . . . bmse001327 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 bmse001327 _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 . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 8 2 . . . bmse001327 8 3 . . . bmse001327 8 4 . . . bmse001327 8 5 . . . bmse001327 8 6 . . . bmse001327 8 7 . . . bmse001327 8 8 . . . bmse001327 8 9 . . . bmse001327 8 10 . . . bmse001327 8 11 . . . bmse001327 8 12 . . . bmse001327 8 13 . . . bmse001327 8 14 . . . bmse001327 8 15 . . . bmse001327 8 16 . . . bmse001327 8 17 . . . bmse001327 8 18 . . . bmse001327 8 19 . . . bmse001327 8 20 . . . bmse001327 8 21 . . . bmse001327 8 22 . . . bmse001327 8 23 . . . bmse001327 8 24 . . . bmse001327 8 25 . . . bmse001327 8 26 . . . bmse001327 8 27 . . . bmse001327 8 28 . . . bmse001327 8 29 . . . bmse001327 8 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 12.77873 . 'relative height' bmse001327 8 2 . 2.381792 . 'relative height' bmse001327 8 3 . 6.927064 . 'relative height' bmse001327 8 4 . 7.032479 . 'relative height' bmse001327 8 5 . 9.059265 . 'relative height' bmse001327 8 6 . 8.354357 . 'relative height' bmse001327 8 7 . 6.923083 . 'relative height' bmse001327 8 8 . 9.694079 . 'relative height' bmse001327 8 9 . 6.145841 . 'relative height' bmse001327 8 10 . 6.597942 . 'relative height' bmse001327 8 11 . 6.604232 . 'relative height' bmse001327 8 12 . 6.409267 . 'relative height' bmse001327 8 13 . 11.77952 . 'relative height' bmse001327 8 14 . 15.0 . 'relative height' bmse001327 8 15 . 10.23594 . 'relative height' bmse001327 8 16 . 8.467918 . 'relative height' bmse001327 8 17 . 7.557662 . 'relative height' bmse001327 8 18 . 8.478933 . 'relative height' bmse001327 8 19 . 12.78398 . 'relative height' bmse001327 8 20 . 8.108576 . 'relative height' bmse001327 8 21 . 8.031576 . 'relative height' bmse001327 8 22 . 14.88219 . 'relative height' bmse001327 8 23 . 7.69998 . 'relative height' bmse001327 8 24 . 7.105065 . 'relative height' bmse001327 8 25 . 7.069681 . 'relative height' bmse001327 8 26 . 12.42342 . 'relative height' bmse001327 8 27 . 14.0978 . 'relative height' bmse001327 8 28 . 11.26181 . 'relative height' bmse001327 8 29 . 11.15497 . 'relative height' bmse001327 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 . 1 103.733856 . . . . . . . . . . . bmse001327 8 2 . 1 103.621483 . . . . . . . . . . . bmse001327 8 3 . 1 103.319672 . . . . . . . . . . . bmse001327 8 4 . 1 103.272179 . . . . . . . . . . . bmse001327 8 5 . 1 101.414635 . . . . . . . . . . . bmse001327 8 6 . 1 96.393616 . . . . . . . . . . . bmse001327 8 7 . 1 91.79998 . . . . . . . . . . . bmse001327 8 8 . 1 84.684158 . . . . . . . . . . . bmse001327 8 9 . 1 81.673363 . . . . . . . . . . . bmse001327 8 10 . 1 81.618896 . . . . . . . . . . . bmse001327 8 11 . 1 81.105095 . . . . . . . . . . . bmse001327 8 12 . 1 80.763573 . . . . . . . . . . . bmse001327 8 13 . 1 76.016731 . . . . . . . . . . . bmse001327 8 14 . 1 75.525215 . . . . . . . . . . . bmse001327 8 15 . 1 75.031685 . . . . . . . . . . . bmse001327 8 16 . 1 74.731247 . . . . . . . . . . . bmse001327 8 17 . 1 74.468102 . . . . . . . . . . . bmse001327 8 18 . 1 74.243263 . . . . . . . . . . . bmse001327 8 19 . 1 72.49984 . . . . . . . . . . . bmse001327 8 20 . 1 71.872055 . . . . . . . . . . . bmse001327 8 21 . 1 71.094612 . . . . . . . . . . . bmse001327 8 22 . 1 70.363564 . . . . . . . . . . . bmse001327 8 23 . 1 69.560364 . . . . . . . . . . . bmse001327 8 24 . 1 69.325745 . . . . . . . . . . . bmse001327 8 25 . 1 69.289131 . . . . . . . . . . . bmse001327 8 26 . 1 68.377991 . . . . . . . . . . . bmse001327 8 27 . 1 67.995377 . . . . . . . . . . . bmse001327 8 28 . 1 67.109657 . . . . . . . . . . . bmse001327 8 29 . 1 54.736618 . . . . . . . . . . . bmse001327 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 bmse001327 _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 . . . . . . bmse001327 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 . . bmse001327 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 . . . bmse001327 9 2 . . . bmse001327 9 3 . . . bmse001327 9 4 . . . bmse001327 9 5 . . . bmse001327 9 6 . . . bmse001327 9 7 . . . bmse001327 9 8 . . . bmse001327 9 9 . . . bmse001327 9 10 . . . bmse001327 9 11 . . . bmse001327 9 12 . . . bmse001327 9 13 . . . bmse001327 9 14 . . . bmse001327 9 15 . . . bmse001327 9 16 . . . bmse001327 9 17 . . . bmse001327 9 18 . . . bmse001327 9 19 . . . bmse001327 9 20 . . . bmse001327 9 21 . . . bmse001327 9 22 . . . bmse001327 9 23 . . . bmse001327 9 24 . . . bmse001327 9 25 . . . bmse001327 9 26 . . . bmse001327 9 27 . . . bmse001327 9 28 . . . bmse001327 9 29 . . . bmse001327 9 30 . . . bmse001327 9 31 . . . bmse001327 9 32 . . . bmse001327 9 33 . . . bmse001327 9 34 . . . bmse001327 9 35 . . . bmse001327 9 36 . . . bmse001327 9 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 6.854044 . 'relative height' bmse001327 9 2 . 1.19399 . 'relative height' bmse001327 9 3 . 3.620733 . 'relative height' bmse001327 9 4 . 3.741146 . 'relative height' bmse001327 9 5 . 4.345719 . 'relative height' bmse001327 9 6 . 4.890971 . 'relative height' bmse001327 9 7 . 3.738187 . 'relative height' bmse001327 9 8 . 4.940824 . 'relative height' bmse001327 9 9 . 3.248511 . 'relative height' bmse001327 9 10 . 3.394397 . 'relative height' bmse001327 9 11 . 3.481119 . 'relative height' bmse001327 9 12 . 3.501354 . 'relative height' bmse001327 9 13 . 6.033875 . 'relative height' bmse001327 9 14 . 8.494045 . 'relative height' bmse001327 9 15 . 5.206169 . 'relative height' bmse001327 9 16 . 4.74523 . 'relative height' bmse001327 9 17 . 4.239293 . 'relative height' bmse001327 9 18 . 4.590876 . 'relative height' bmse001327 9 19 . 6.816522 . 'relative height' bmse001327 9 20 . 4.349609 . 'relative height' bmse001327 9 21 . 4.546228 . 'relative height' bmse001327 9 22 . 8.182529 . 'relative height' bmse001327 9 23 . 4.188746 . 'relative height' bmse001327 9 24 . 3.594456 . 'relative height' bmse001327 9 25 . 3.766931 . 'relative height' bmse001327 9 26 . 6.764082 . 'relative height' bmse001327 9 27 . 7.779816 . 'relative height' bmse001327 9 28 . 5.563457 . 'relative height' bmse001327 9 29 . -6.784266 . 'relative height' bmse001327 9 30 . -14.09954 . 'relative height' bmse001327 9 31 . -4.28057 . 'relative height' bmse001327 9 32 . -5.787557 . 'relative height' bmse001327 9 33 . -8.530739 . 'relative height' bmse001327 9 34 . -8.802089 . 'relative height' bmse001327 9 35 . 5.614323 . 'relative height' bmse001327 9 36 . 15.0 . 'relative height' bmse001327 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 . 1 103.736992 . . . . . . . . . . . bmse001327 9 2 . 1 103.624214 . . . . . . . . . . . bmse001327 9 3 . 1 103.322578 . . . . . . . . . . . bmse001327 9 4 . 1 103.275116 . . . . . . . . . . . bmse001327 9 5 . 1 101.415207 . . . . . . . . . . . bmse001327 9 6 . 1 96.396637 . . . . . . . . . . . bmse001327 9 7 . 1 91.802551 . . . . . . . . . . . bmse001327 9 8 . 1 84.68679 . . . . . . . . . . . bmse001327 9 9 . 1 81.676514 . . . . . . . . . . . bmse001327 9 10 . 1 81.620819 . . . . . . . . . . . bmse001327 9 11 . 1 81.107628 . . . . . . . . . . . bmse001327 9 12 . 1 80.765877 . . . . . . . . . . . bmse001327 9 13 . 1 76.018684 . . . . . . . . . . . bmse001327 9 14 . 1 75.527481 . . . . . . . . . . . bmse001327 9 15 . 1 75.030319 . . . . . . . . . . . bmse001327 9 16 . 1 74.733284 . . . . . . . . . . . bmse001327 9 17 . 1 74.470573 . . . . . . . . . . . bmse001327 9 18 . 1 74.245872 . . . . . . . . . . . bmse001327 9 19 . 1 72.501945 . . . . . . . . . . . bmse001327 9 20 . 1 71.874756 . . . . . . . . . . . bmse001327 9 21 . 1 71.097031 . . . . . . . . . . . bmse001327 9 22 . 1 70.366226 . . . . . . . . . . . bmse001327 9 23 . 1 69.563728 . . . . . . . . . . . bmse001327 9 24 . 1 69.328094 . . . . . . . . . . . bmse001327 9 25 . 1 69.290565 . . . . . . . . . . . bmse001327 9 26 . 1 68.380196 . . . . . . . . . . . bmse001327 9 27 . 1 67.997528 . . . . . . . . . . . bmse001327 9 28 . 1 67.110916 . . . . . . . . . . . bmse001327 9 29 . 1 60.516235 . . . . . . . . . . . bmse001327 9 30 . 1 60.373032 . . . . . . . . . . . bmse001327 9 31 . 1 60.282207 . . . . . . . . . . . bmse001327 9 32 . 1 60.207401 . . . . . . . . . . . bmse001327 9 33 . 1 60.153976 . . . . . . . . . . . bmse001327 9 34 . 1 60.13591 . . . . . . . . . . . bmse001327 9 35 . 1 54.738331 . . . . . . . . . . . bmse001327 9 36 . 1 23.004166 . . . . . . . . . . . bmse001327 9 stop_ save_