data_bmse001329 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001329 _Entry.Title ; 3'-Sialyllactose Sodium Salt ; _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/BMSE001329 _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 bmse001329 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. . . . bmse001329 2 Paulo Cobra P. F. . . bmse001329 3 John Markley J. L. . . bmse001329 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 bmse001329 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 bmse001329 spectral_peak_list 10 bmse001329 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 46 bmse001329 '1H chemical shifts' 52 bmse001329 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 . bmse001329 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 bmse001329_nom.svg SVG bmse001329_nom.svg . . 'molecule image with all atom labels' bmse001329 2 bmse001329.svg SVG bmse001329.svg . . 'molecule image' bmse001329 3 bmse001329.sdf SDF bmse001329.sdf . . 'molecule structure file' bmse001329 4 bmse001329.png PNG bmse001329.png . . 'molecule image' bmse001329 5 bmse001329.mol MOL bmse001329.mol . . 'molecule structure file' bmse001329 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse001329 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.12018/BMSE001329 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; 3'-Sialyllactose Sodium Salt ; _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. . . . bmse001329 1 2 Paulo Cobra P. F. . . bmse001329 1 3 John Markley J. L. . . bmse001329 1 stop_ save_ save_citation_pubmed _Citation.Sf_category citations _Citation.Sf_framecode citation_pubmed _Citation.Entry_ID bmse001329 _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. . . bmse001329 2 2 Tanya Barrett T. . . . bmse001329 2 3 Dennis Benson D. A. . . bmse001329 2 4 Stephen Bryant S. H. . . bmse001329 2 5 Kathi Canese K. . . . bmse001329 2 6 Vyacheslav Chetvenin V. . . . bmse001329 2 7 Deanna Church D. M. . . bmse001329 2 8 Michael DiCuccio M. . . . bmse001329 2 9 Ron Edgar R. . . . bmse001329 2 10 Scott Federhen S. . . . bmse001329 2 11 Lewis Geer L. Y. . . bmse001329 2 12 Yuri Kapustin Y. . . . bmse001329 2 13 Oleg Khovayko O. . . . bmse001329 2 14 David Landsman D. . . . bmse001329 2 15 David Lipman D. J. . . bmse001329 2 16 Thomas Madden T. L. . . bmse001329 2 17 Donna Maglott D. R. . . bmse001329 2 18 James Ostell J. . . . bmse001329 2 19 Vadim Miller V. . . . bmse001329 2 20 Kim Pruitt K. D. . . bmse001329 2 21 Gregory Schuler G. D. . . bmse001329 2 22 Edwin Sequeira E. . . . bmse001329 2 23 Steven Sherry S. T. . . bmse001329 2 24 Karl Sirotkin K. . . . bmse001329 2 25 Alexandre Souvorov A. . . . bmse001329 2 26 Grigory Starchenko G. . . . bmse001329 2 27 Roman Tatusov R. L. . . bmse001329 2 28 Tatiana Tatusova T. A. . . bmse001329 2 29 Lukas Wagner L. . . . bmse001329 2 30 Eugene Yaschenko E. . . . bmse001329 2 stop_ save_ save_citation_alatis _Citation.Sf_category citations _Citation.Sf_framecode citation_alatis _Citation.Entry_ID bmse001329 _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. . . . bmse001329 3 2 William Westler W. M. . . bmse001329 3 3 John Markley J. L. . . bmse001329 3 4 Hamid Eghbalnia H. R. . . bmse001329 3 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001329 _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 . bmse001329 4 2 M. Jofre M. F. . . bmse001329 4 3 James Ellinger J. J. . . bmse001329 4 4 William Westler W. M. . . bmse001329 4 5 John Markley J. L. . . bmse001329 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001329 _Assembly.ID 1 _Assembly.Name "3'-Sialyllactose Sodium Salt" _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 "3'-Sialyllactose Sodium Salt" 1 $entity_1 . . yes native no no . . . bmse001329 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 BMET001329 . C1 C . . . . . . . . . bmse001329 1 2 1 1 1 1 BMET001329 . C2 C . . . . . . . . . bmse001329 1 3 1 1 1 1 BMET001329 . C3 C . . . . . . . . . bmse001329 1 4 1 1 1 1 BMET001329 . C4 C . . . . . . . . . bmse001329 1 5 1 1 1 1 BMET001329 . C5 C . . . . . . . . . bmse001329 1 6 1 1 1 1 BMET001329 . C6 C . . . . . . . . . bmse001329 1 7 1 1 1 1 BMET001329 . C7 C . . . . . . . . . bmse001329 1 8 1 1 1 1 BMET001329 . C8 C . . . . . . . . . bmse001329 1 9 1 1 1 1 BMET001329 . C9 C . . . . . . . . . bmse001329 1 10 1 1 1 1 BMET001329 . C10 C . . . . . . . . . bmse001329 1 11 1 1 1 1 BMET001329 . C11 C . . . . . . . . . bmse001329 1 12 1 1 1 1 BMET001329 . C12 C . . . . . . . . . bmse001329 1 13 1 1 1 1 BMET001329 . C13 C . . . . . . . . . bmse001329 1 14 1 1 1 1 BMET001329 . C14 C . . . . . . . . . bmse001329 1 15 1 1 1 1 BMET001329 . C15 C . . . . . . . . . bmse001329 1 16 1 1 1 1 BMET001329 . C16 C . . . . . . . . . bmse001329 1 17 1 1 1 1 BMET001329 . C17 C . . . . . . . . . bmse001329 1 18 1 1 1 1 BMET001329 . C18 C . . . . . . . . . bmse001329 1 19 1 1 1 1 BMET001329 . C19 C . . . . . . . . . bmse001329 1 20 1 1 1 1 BMET001329 . C20 C . . . . . . . . . bmse001329 1 21 1 1 1 1 BMET001329 . C21 C . . . . . . . . . bmse001329 1 22 1 1 1 1 BMET001329 . C22 C . . . . . . . . . bmse001329 1 23 1 1 1 1 BMET001329 . C23 C . . . . . . . . . bmse001329 1 24 1 1 1 1 BMET001329 . N24 N . . . . . . . . . bmse001329 1 25 1 1 1 1 BMET001329 . O25 O . . . . . . . . . bmse001329 1 26 1 1 1 1 BMET001329 . O26 O . . . . . . . . . bmse001329 1 27 1 1 1 1 BMET001329 . O27 O . . . . . . . . . bmse001329 1 28 1 1 1 1 BMET001329 . O28 O . . . . . . . . . bmse001329 1 29 1 1 1 1 BMET001329 . O29 O . . . . . . . . . bmse001329 1 30 1 1 1 1 BMET001329 . O30 O . . . . . . . . . bmse001329 1 31 1 1 1 1 BMET001329 . O31 O . . . . . . . . . bmse001329 1 32 1 1 1 1 BMET001329 . O32 O . . . . . . . . . bmse001329 1 33 1 1 1 1 BMET001329 . O33 O . . . . . . . . . bmse001329 1 34 1 1 1 1 BMET001329 . O34 O . . . . . . . . . bmse001329 1 35 1 1 1 1 BMET001329 . O35 O . . . . . . . . . bmse001329 1 36 1 1 1 1 BMET001329 . O36 O . . . . . . . . . bmse001329 1 37 1 1 1 1 BMET001329 . O37 O . . . . . . . . . bmse001329 1 38 1 1 1 1 BMET001329 . O38 O . . . . . . . . . bmse001329 1 39 1 1 1 1 BMET001329 . O39 O . . . . . . . . . bmse001329 1 40 1 1 1 1 BMET001329 . O40 O . . . . . . . . . bmse001329 1 41 1 1 1 1 BMET001329 . O41 O . . . . . . . . . bmse001329 1 42 1 1 1 1 BMET001329 . O42 O . . . . . . . . . bmse001329 1 43 1 1 1 1 BMET001329 . O43 O . . . . . . . . . bmse001329 1 44 1 1 1 1 BMET001329 . H44 H . . . . . . . . . bmse001329 1 45 1 1 1 1 BMET001329 . H45 H . . . . . . . . . bmse001329 1 46 1 1 1 1 BMET001329 . H46 H . . . . . . . . . bmse001329 1 47 1 1 1 1 BMET001329 . H47 H . . . . . . . . . bmse001329 1 48 1 1 1 1 BMET001329 . H48 H . . . . . . . . . bmse001329 1 49 1 1 1 1 BMET001329 . H49 H . . . . . . . . . bmse001329 1 50 1 1 1 1 BMET001329 . H50 H . . . . . . . . . bmse001329 1 51 1 1 1 1 BMET001329 . H51 H . . . . . . . . . bmse001329 1 52 1 1 1 1 BMET001329 . H52 H . . . . . . . . . bmse001329 1 53 1 1 1 1 BMET001329 . H53 H . . . . . . . . . bmse001329 1 54 1 1 1 1 BMET001329 . H54 H . . . . . . . . . bmse001329 1 55 1 1 1 1 BMET001329 . H55 H . . . . . . . . . bmse001329 1 56 1 1 1 1 BMET001329 . H56 H . . . . . . . . . bmse001329 1 57 1 1 1 1 BMET001329 . H57 H . . . . . . . . . bmse001329 1 58 1 1 1 1 BMET001329 . H58 H . . . . . . . . . bmse001329 1 59 1 1 1 1 BMET001329 . H59 H . . . . . . . . . bmse001329 1 60 1 1 1 1 BMET001329 . H60 H . . . . . . . . . bmse001329 1 61 1 1 1 1 BMET001329 . H61 H . . . . . . . . . bmse001329 1 62 1 1 1 1 BMET001329 . H62 H . . . . . . . . . bmse001329 1 63 1 1 1 1 BMET001329 . H63 H . . . . . . . . . bmse001329 1 64 1 1 1 1 BMET001329 . H64 H . . . . . . . . . bmse001329 1 65 1 1 1 1 BMET001329 . H65 H . . . . . . . . . bmse001329 1 66 1 1 1 1 BMET001329 . H66 H . . . . . . . . . bmse001329 1 67 1 1 1 1 BMET001329 . H67 H . . . . . . . . . bmse001329 1 68 1 1 1 1 BMET001329 . H68 H . . . . . . . . . bmse001329 1 69 1 1 1 1 BMET001329 . H69 H . . . . . . . . . bmse001329 1 70 1 1 1 1 BMET001329 . H70 H . . . . . . . . . bmse001329 1 71 1 1 1 1 BMET001329 . H71 H . . . . . . . . . bmse001329 1 72 1 1 1 1 BMET001329 . H72 H . . . . . . . . . bmse001329 1 73 1 1 1 1 BMET001329 . H73 H . . . . . . . . . bmse001329 1 74 1 1 1 1 BMET001329 . H74 H . . . . . . . . . bmse001329 1 75 1 1 1 1 BMET001329 . H75 H . . . . . . . . . bmse001329 1 76 1 1 1 1 BMET001329 . H76 H . . . . . . . . . bmse001329 1 77 1 1 1 1 BMET001329 . H77 H . . . . . . . . . bmse001329 1 78 1 1 1 1 BMET001329 . H78 H . . . . . . . . . bmse001329 1 79 1 1 1 1 BMET001329 . H79 H . . . . . . . . . bmse001329 1 80 1 1 1 1 BMET001329 . H80 H . . . . . . . . . bmse001329 1 81 1 1 1 1 BMET001329 . H81 H . . . . . . . . . bmse001329 1 82 1 1 1 1 BMET001329 . Na82 Na . . . . . . . . . bmse001329 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001329 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "3'-Sialyllactose Sodium Salt" _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 BMET001329 _Entity.Nonpolymer_comp_label $3_Sialyllactose_Sodium_Salt _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 655.53289 _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 BMET001329 $3_Sialyllactose_Sodium_Salt bmse001329 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 bmse001329 _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 . . . . . . . . . . . . . bmse001329 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 bmse001329 _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' . . . . . . . . . . . . . . . . bmse001329 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_3_Sialyllactose_Sodium_Salt _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode 3_Sialyllactose_Sodium_Salt _Chem_comp.Entry_ID bmse001329 _Chem_comp.ID BMET001329 _Chem_comp.Provenance BMRB _Chem_comp.Name "3'-Sialyllactose Sodium Salt" _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001329 _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 82 _Chem_comp.Number_atoms_nh 44 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C23H39NO19.Na/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25;/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39);/q;+1/p-1/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,23-;/m0./s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C23H38NNaO19 _Chem_comp.Formula_weight 655.53289 _Chem_comp.Formula_mono_iso_wt_nat 655.193572282 _Chem_comp.Formula_mono_iso_wt_13C 678.270733556 _Chem_comp.Formula_mono_iso_wt_15N 656.190607175 _Chem_comp.Formula_mono_iso_wt_13C_15N 679.267768449 _Chem_comp.Image_file_name bmse001329.svg _Chem_comp.Image_file_format SVG _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse001329.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 OS04397 _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "3'-Sialyllactose Sodium Salt" name bmse001329 BMET001329 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)[O-])OC2C(C(OC(C2O)OC(C(CO)O)C(C(C=O)O)O)CO)O)O.[Na+] ; SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001329 BMET001329 ; CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C2O)(C(=O)[O-])OC1C(O)C(O)CO.[Na+] ; SMILES RDKit 2017.09.3 bmse001329 BMET001329 ; CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C2O)(C(=O)[O-])OC1C(O)C(O)CO.[Na+] ; SMILES_CANONICAL RDKit 2017.09.3 bmse001329 BMET001329 ; CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C2O)(C(=O)[O-])OC1C(O)C(O)CO.[Na+] ; SMILES_ISOMERIC RDKit 2017.09.3 bmse001329 BMET001329 ; CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O.[Na+] ; SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001329 BMET001329 ; InChI=1S/C23H39NO19.Na/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25;/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39);/q;+1/p-1/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,23-;/m0./s1 ; InChI ALATIS na bmse001329 BMET001329 LTWFUJWFLMHANB-TZCPRLTCSA-M InChI_KEY OpenBabel 2.3.2 bmse001329 BMET001329 ; OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O)O.[Na+] ; SMILES OpenBabel 2.3.2 bmse001329 BMET001329 ; OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)[O-])O)O.[Na+] ; SMILES_CANONICAL OpenBabel 2.3.2 bmse001329 BMET001329 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; sodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylate ; 'SYSTEMATIC NAME' PUBCHEM_IUPAC na bmse001329 BMET001329 ; sodium;(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate ; NAME PUBCHEM_IUPAC na bmse001329 BMET001329 ; sodium;(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(1R,2R,3R)-1-[(1R)-1,2-dihydroxyethyl]-2,3-dihydroxy-4-keto-butoxy]-3,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylate ; 'TRADITIONAL NAME' PUBCHEM_IUPAC na bmse001329 BMET001329 ; sodium;(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(1R,2R,3R)-1-[(1R)-1,2-dihydroxyethyl]-2,3-dihydroxy-4-oxo-butoxy]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylate ; 'OPENEYE NAME' PUBCHEM_IUPAC na bmse001329 BMET001329 ; sodium;(2S,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy-4-oxanyl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylate ; 'CAS NAME' PUBCHEM_IUPAC na bmse001329 BMET001329 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 . bmse001329 BMET001329 C2 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 2 . bmse001329 BMET001329 C3 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 3 . bmse001329 BMET001329 C4 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 4 . bmse001329 BMET001329 C5 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 5 . bmse001329 BMET001329 C6 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 6 . bmse001329 BMET001329 C7 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 7 . bmse001329 BMET001329 C8 . . . . C . . S 0 . . . . no . . . . . . . . . . . . . . 8 . bmse001329 BMET001329 C9 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 9 . bmse001329 BMET001329 C10 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 10 . bmse001329 BMET001329 C11 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 11 . bmse001329 BMET001329 C12 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 12 . bmse001329 BMET001329 C13 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 13 . bmse001329 BMET001329 C14 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 14 . bmse001329 BMET001329 C15 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 15 . bmse001329 BMET001329 C16 . . . . C . . S 0 . . . . no . . . . . . . . . . . . . . 16 . bmse001329 BMET001329 C17 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 17 . bmse001329 BMET001329 C18 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 18 . bmse001329 BMET001329 C19 . . . . C . . R 0 . . . . no . . . . . . . . . . . . . . 19 . bmse001329 BMET001329 C20 . . . . C . . S 0 . . . . no . . . . . . . . . . . . . . 20 . bmse001329 BMET001329 C21 . . . . C . . S 0 . . . . no . . . . . . . . . . . . . . 21 . bmse001329 BMET001329 C22 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 22 . bmse001329 BMET001329 C23 . . . . C . . S 0 . . . . no . . . . . . . . . . . . . . 23 . bmse001329 BMET001329 N24 . . . . N . . N 0 . . . . no . . . . . . . . . . . . . . 24 . bmse001329 BMET001329 O25 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 25 . bmse001329 BMET001329 O26 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 26 . bmse001329 BMET001329 O27 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 27 . bmse001329 BMET001329 O28 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 28 . bmse001329 BMET001329 O29 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 29 . bmse001329 BMET001329 O30 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 30 . bmse001329 BMET001329 O31 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 31 . bmse001329 BMET001329 O32 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 32 . bmse001329 BMET001329 O33 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 33 . bmse001329 BMET001329 O34 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 34 . bmse001329 BMET001329 O35 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 35 . bmse001329 BMET001329 O36 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 36 . bmse001329 BMET001329 O37 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 37 . bmse001329 BMET001329 O38 . . . . O . . N -1 . . . . no . . . . . . . . . . . . . . 38 . bmse001329 BMET001329 O39 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 39 . bmse001329 BMET001329 O40 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 40 . bmse001329 BMET001329 O41 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 41 . bmse001329 BMET001329 O42 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 42 . bmse001329 BMET001329 O43 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 43 . bmse001329 BMET001329 H44 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 44 . bmse001329 BMET001329 H45 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 45 . bmse001329 BMET001329 H46 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 46 . bmse001329 BMET001329 H47 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 47 . bmse001329 BMET001329 H48 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 48 . bmse001329 BMET001329 H49 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 49 . bmse001329 BMET001329 H50 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 50 . bmse001329 BMET001329 H51 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 51 . bmse001329 BMET001329 H52 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 52 . bmse001329 BMET001329 H53 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 53 . bmse001329 BMET001329 H54 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 54 . bmse001329 BMET001329 H55 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 55 . bmse001329 BMET001329 H56 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 56 . bmse001329 BMET001329 H57 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 57 . bmse001329 BMET001329 H58 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 58 . bmse001329 BMET001329 H59 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 59 . bmse001329 BMET001329 H60 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 60 . bmse001329 BMET001329 H61 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 61 . bmse001329 BMET001329 H62 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 62 . bmse001329 BMET001329 H63 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 63 . bmse001329 BMET001329 H64 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 64 . bmse001329 BMET001329 H65 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 65 . bmse001329 BMET001329 H66 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 66 . bmse001329 BMET001329 H67 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 67 . bmse001329 BMET001329 H68 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 68 . bmse001329 BMET001329 H69 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 69 . bmse001329 BMET001329 H70 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 70 . bmse001329 BMET001329 H71 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 71 . bmse001329 BMET001329 H72 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 72 . bmse001329 BMET001329 H73 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 73 . bmse001329 BMET001329 H74 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 74 . bmse001329 BMET001329 H75 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 75 . bmse001329 BMET001329 H76 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 76 . bmse001329 BMET001329 H77 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 77 . bmse001329 BMET001329 H78 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 78 . bmse001329 BMET001329 H79 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 79 . bmse001329 BMET001329 H80 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 80 . bmse001329 BMET001329 H81 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 81 . bmse001329 BMET001329 Na82 . . . . Na . . N 1 . . . . no . . . . . . . . . . . . . . 82 . bmse001329 BMET001329 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 H44 no N 1 . bmse001329 BMET001329 2 covalent SING C1 H45 no N 2 . bmse001329 BMET001329 3 covalent SING C1 H46 no N 3 . bmse001329 BMET001329 4 covalent SING C2 H47 no N 4 . bmse001329 BMET001329 5 covalent SING C2 H48 no N 5 . bmse001329 BMET001329 6 covalent SING C3 H49 no N 6 . bmse001329 BMET001329 7 covalent SING C4 H50 no N 7 . bmse001329 BMET001329 8 covalent SING C4 H51 no N 8 . bmse001329 BMET001329 9 covalent SING C5 H52 no N 9 . bmse001329 BMET001329 10 covalent SING C5 H53 no N 10 . bmse001329 BMET001329 11 covalent SING C6 H54 no N 11 . bmse001329 BMET001329 12 covalent SING C6 H55 no N 12 . bmse001329 BMET001329 13 covalent SING C7 C1 no N 13 . bmse001329 BMET001329 14 covalent SING C8 C2 no N 14 . bmse001329 BMET001329 15 covalent SING C8 C13 no N 15 . bmse001329 BMET001329 16 covalent SING C8 O30 no N 16 . bmse001329 BMET001329 17 covalent SING C8 H56 no N 17 . bmse001329 BMET001329 18 covalent SING C9 C3 no N 18 . bmse001329 BMET001329 19 covalent SING C9 O31 no N 19 . bmse001329 BMET001329 20 covalent SING C9 H57 no N 20 . bmse001329 BMET001329 21 covalent SING C10 C4 no N 21 . bmse001329 BMET001329 22 covalent SING C10 O32 no N 22 . bmse001329 BMET001329 23 covalent SING C10 H58 no N 23 . bmse001329 BMET001329 24 covalent SING C11 C5 no N 24 . bmse001329 BMET001329 25 covalent SING C11 C18 no N 25 . bmse001329 BMET001329 26 covalent SING C11 O33 no N 26 . bmse001329 BMET001329 27 covalent SING C11 H59 no N 27 . bmse001329 BMET001329 28 covalent SING C12 C6 no N 28 . bmse001329 BMET001329 29 covalent SING C12 H60 no N 29 . bmse001329 BMET001329 30 covalent SING C13 C19 no N 30 . bmse001329 BMET001329 31 covalent SING C13 N24 no N 31 . bmse001329 BMET001329 32 covalent SING C13 H61 no N 32 . bmse001329 BMET001329 33 covalent SING C14 C9 no N 33 . bmse001329 BMET001329 34 covalent SING C14 C18 no N 34 . bmse001329 BMET001329 35 covalent SING C14 O34 no N 35 . bmse001329 BMET001329 36 covalent SING C14 H62 no N 36 . bmse001329 BMET001329 37 covalent SING C15 C10 no N 37 . bmse001329 BMET001329 38 covalent SING C15 O35 no N 38 . bmse001329 BMET001329 39 covalent SING C15 H63 no N 39 . bmse001329 BMET001329 40 covalent SING C16 C12 no N 40 . bmse001329 BMET001329 41 covalent SING C16 O36 no N 41 . bmse001329 BMET001329 42 covalent SING C16 H64 no N 42 . bmse001329 BMET001329 43 covalent SING C17 C20 no N 43 . bmse001329 BMET001329 44 covalent SING C17 O37 no N 44 . bmse001329 BMET001329 45 covalent SING C17 H65 no N 45 . bmse001329 BMET001329 46 covalent SING C18 O41 no N 46 . bmse001329 BMET001329 47 covalent SING C18 H66 no N 47 . bmse001329 BMET001329 48 covalent SING C19 C15 no N 48 . bmse001329 BMET001329 49 covalent SING C19 H67 no N 49 . bmse001329 BMET001329 50 covalent SING C20 C16 no N 50 . bmse001329 BMET001329 51 covalent SING C20 O43 no N 51 . bmse001329 BMET001329 52 covalent SING C20 H68 no N 52 . bmse001329 BMET001329 53 covalent SING C21 C17 no N 53 . bmse001329 BMET001329 54 covalent SING C21 O41 no N 54 . bmse001329 BMET001329 55 covalent SING C21 H69 no N 55 . bmse001329 BMET001329 56 covalent SING C23 C2 no N 56 . bmse001329 BMET001329 57 covalent SING C23 C22 no N 57 . bmse001329 BMET001329 58 covalent SING C23 O43 no N 58 . bmse001329 BMET001329 59 amide SING N24 C7 no N 59 . bmse001329 BMET001329 60 covalent SING N24 H70 no N 60 . bmse001329 BMET001329 61 carbonyl DOUB O25 C3 no N 61 . bmse001329 BMET001329 62 covalent SING O26 C4 no N 62 . bmse001329 BMET001329 63 covalent SING O26 H71 no N 63 . bmse001329 BMET001329 64 covalent SING O27 C5 no N 64 . bmse001329 BMET001329 65 covalent SING O27 H72 no N 65 . bmse001329 BMET001329 66 covalent SING O28 C6 no N 66 . bmse001329 BMET001329 67 covalent SING O28 H73 no N 67 . bmse001329 BMET001329 68 carbonyl DOUB O29 C7 no N 68 . bmse001329 BMET001329 69 covalent SING O30 H74 no N 69 . bmse001329 BMET001329 70 covalent SING O31 H75 no N 70 . bmse001329 BMET001329 71 covalent SING O32 H76 no N 71 . bmse001329 BMET001329 72 covalent SING O33 H77 no N 72 . bmse001329 BMET001329 73 covalent SING O34 H78 no N 73 . bmse001329 BMET001329 74 covalent SING O35 H79 no N 74 . bmse001329 BMET001329 75 covalent SING O36 H80 no N 75 . bmse001329 BMET001329 76 covalent SING O37 H81 no N 76 . bmse001329 BMET001329 77 ester SING O38 C22 no N 77 . bmse001329 BMET001329 78 carbonyl DOUB O39 C22 no N 78 . bmse001329 BMET001329 79 covalent SING O40 C12 no N 79 . bmse001329 BMET001329 80 covalent SING O40 C21 no N 80 . bmse001329 BMET001329 81 covalent SING O42 C19 no N 81 . bmse001329 BMET001329 82 covalent SING O42 C23 no N 82 . bmse001329 BMET001329 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 71308479 cid . . . 'same molecule' . bmse001329 BMET001329 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001329 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "3'-Sialyllactose Sodium Salt" 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 10 . . mg . Carbosynth "3'-Sialyllactose Sodium Salt" OS04397 bmse001329 1 2 D2O . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001329 1 3 DSS . 1 $assembly_1 1 $entity_1 . reference 0.01 . . mg/mL . . . . bmse001329 1 4 'sodium phosphate' . 1 $assembly_1 1 $entity_1 . buffer 50 . . mM . . . . bmse001329 1 5 'sodium azide' . 1 $assembly_1 1 $entity_1 . cytocide 500 . . uM . . . . bmse001329 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse001329 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "3'-Sialyllactose Sodium Salt" 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 10 . . mg . Carbosynth "3'-Sialyllactose Sodium Salt" OS04397 bmse001329 2 2 DMSO . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001329 2 3 TMS . 1 $assembly_1 1 $entity_1 . reference 0.05 . . % . . . . bmse001329 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 bmse001329 _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 bmse001329 1 temperature 298 0.1 K bmse001329 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 bmse001329 _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 bmse001329 2 pressure 1 . atm bmse001329 2 temperature 298 0.1 K bmse001329 2 stop_ save_ ############################ # Computer software used # ############################ save_software_alatis _Software.Sf_category software _Software.Sf_framecode software_alatis _Software.Entry_ID bmse001329 _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/ bmse001329 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'atom nomenclature correction' bmse001329 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_alatis bmse001329 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001329 _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/ bmse001329 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001329 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $citation_nmrbot bmse001329 2 stop_ save_ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001329 _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/ bmse001329 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001329 3 . 'data analysis' bmse001329 3 . 'peak picking' bmse001329 3 . processing bmse001329 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 bmse001329 _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 bmse001329 _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 . . . . . . . . . . . . . . . . bmse001329 1 2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 11 '1D 1H' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 12 '2D 1H-1H TOCSY' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 13 '1D 13C' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 14 '1D DEPT90' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 15 '1D DEPT135' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 16 '2D 1H-13C HSQC' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 17 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 18 '2D 1H-13C HMBC' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 19 '2D 1H-1H COSY' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 1 20 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001329 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' bmse001329 1 1 1D_1H.png image/png 'Spectral image' nmr/set01/spectra/1D_1H . bmse001329 1 1 1D_1H.xml text/xml 'Peak list' nmr/set01/transitions/1D_1H 'TopSpin XML' bmse001329 1 2 2 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H TOCSY' bmse001329 1 2 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_TOCSY . bmse001329 1 3 1D_13C.png image/png 'Spectral image' nmr/set01/spectra/1D_13C . bmse001329 1 3 1D_13C.xml text/xml 'Peak list' nmr/set01/transitions/1D_13C 'TopSpin XML' bmse001329 1 3 3 text/directory 'NMR experiment directory' nmr/set01 '1D 13C' bmse001329 1 4 1D_DEPT90.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT90 . bmse001329 1 4 1D_DEPT90.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT90 'TopSpin XML' bmse001329 1 4 4 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT90' bmse001329 1 5 1D_DEPT135.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT135 . bmse001329 1 5 1D_DEPT135.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT135 'TopSpin XML' bmse001329 1 5 5 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT135' bmse001329 1 6 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC . bmse001329 1 6 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001329 1 6 6 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC' bmse001329 1 7 7 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC SW small' bmse001329 1 8 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HMBC . bmse001329 1 8 8 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HMBC' bmse001329 1 9 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_COSY . bmse001329 1 9 9 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H COSY' bmse001329 1 10 10 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001329 1 10 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001329 1 11 1 text/directory 'NMR experiment directory' nmr/set02 '1D 1H' bmse001329 1 11 1D_1H.png image/png 'Spectral image' nmr/set02/spectra/1D_1H . bmse001329 1 11 1D_1H.xml text/xml 'Peak list' nmr/set02/transitions/1D_1H 'TopSpin XML' bmse001329 1 12 2 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-1H TOCSY' bmse001329 1 12 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-1H_TOCSY . bmse001329 1 13 1D_13C.png image/png 'Spectral image' nmr/set02/spectra/1D_13C . bmse001329 1 13 1D_13C.xml text/xml 'Peak list' nmr/set02/transitions/1D_13C 'TopSpin XML' bmse001329 1 13 3 text/directory 'NMR experiment directory' nmr/set02 '1D 13C' bmse001329 1 14 1D_DEPT90.png image/png 'Spectral image' nmr/set02/spectra/1D_DEPT90 . bmse001329 1 14 1D_DEPT90.xml text/xml 'Peak list' nmr/set02/transitions/1D_DEPT90 'TopSpin XML' bmse001329 1 14 4 text/directory 'NMR experiment directory' nmr/set02 '1D DEPT90' bmse001329 1 15 1D_DEPT135.png image/png 'Spectral image' nmr/set02/spectra/1D_DEPT135 . bmse001329 1 15 1D_DEPT135.xml text/xml 'Peak list' nmr/set02/transitions/1D_DEPT135 'TopSpin XML' bmse001329 1 15 5 text/directory 'NMR experiment directory' nmr/set02 '1D DEPT135' bmse001329 1 16 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HSQC . bmse001329 1 16 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set02/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001329 1 16 6 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC' bmse001329 1 17 7 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC SW small' bmse001329 1 18 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HMBC . bmse001329 1 18 8 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HMBC' bmse001329 1 19 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-1H_COSY . bmse001329 1 19 9 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-1H COSY' bmse001329 1 20 10 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001329 1 20 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001329 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 bmse001329 _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 . . . . . bmse001329 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001329 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 bmse001329 _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 . . . . . bmse001329 2 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001329 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 bmse001329 _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 . bmse001329 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001329 1 3 '1D 13C' 1 $sample_1 . bmse001329 1 4 '1D DEPT90' 1 $sample_1 . bmse001329 1 5 '1D DEPT135' 1 $sample_1 . bmse001329 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001329 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001329 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001329 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001329 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001329 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 . . bmse001329 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 BMET001329 C1 C 13 24.7828 . . 1 . . . . . . . . . bmse001329 1 2 2 1 1 1 1 BMET001329 C2 C 13 42.3397 . . 1 . . . . . . . . . bmse001329 1 3 3 1 1 1 1 BMET001329 C3 C 13 98.5077 . . 1 . . . . . . . . . bmse001329 1 4 4 1 1 1 1 BMET001329 C4 C 13 62.7624 . . 4 . . . . . . . . . bmse001329 1 5 5 1 1 1 1 BMET001329 C5 C 13 63.7704 . . 4 . . . . . . . . . bmse001329 1 6 6 1 1 1 1 BMET001329 C6 C 13 65.2731 . . 4 . . . . . . . . . bmse001329 1 7 7 1 1 1 1 BMET001329 C7 C 13 177.7405 . . 1 . . . . . . . . . bmse001329 1 8 8 1 1 1 1 BMET001329 C8 C 13 77.9011 . . 4 . . . . . . . . . bmse001329 1 9 9 1 1 1 1 BMET001329 C9 C 13 78.189 . . 4 . . . . . . . . . bmse001329 1 10 10 1 1 1 1 BMET001329 C10 C 13 70.1925 . . 4 . . . . . . . . . bmse001329 1 11 11 1 1 1 1 BMET001329 C11 C 13 70.7958 . . 4 . . . . . . . . . bmse001329 1 12 12 1 1 1 1 BMET001329 C12 C 13 71.0924 . . 4 . . . . . . . . . bmse001329 1 13 13 1 1 1 1 BMET001329 C13 C 13 54.4003 . . 1 . . . . . . . . . bmse001329 1 14 14 1 1 1 1 BMET001329 C14 C 13 72.1041 . . 4 . . . . . . . . . bmse001329 1 15 15 1 1 1 1 BMET001329 C15 C 13 73.8628 . . 4 . . . . . . . . . bmse001329 1 16 16 1 1 1 1 BMET001329 C16 C 13 74.5149 . . 4 . . . . . . . . . bmse001329 1 17 17 1 1 1 1 BMET001329 C17 C 13 75.5928 . . 4 . . . . . . . . . bmse001329 1 18 18 1 1 1 1 BMET001329 C18 C 13 80.9578 . . 1 . . . . . . . . . bmse001329 1 19 19 1 1 1 1 BMET001329 C19 C 13 76.5184 . . 4 . . . . . . . . . bmse001329 1 20 20 1 1 1 1 BMET001329 C20 C 13 77.5356 . . 4 . . . . . . . . . bmse001329 1 21 21 1 1 1 1 BMET001329 C21 C 13 105.3368 . . 1 . . . . . . . . . bmse001329 1 22 22 1 1 1 1 BMET001329 C22 C 13 176.6657 . . 1 . . . . . . . . . bmse001329 1 23 23 1 1 1 1 BMET001329 C23 C 13 102.5217 . . 1 . . . . . . . . . bmse001329 1 24 44 1 1 1 1 BMET001329 H44 H 1 2.0244 . . 1 . . . . . . . . . bmse001329 1 25 45 1 1 1 1 BMET001329 H45 H 1 2.0244 . . 1 . . . . . . . . . bmse001329 1 26 46 1 1 1 1 BMET001329 H46 H 1 2.0244 . . 1 . . . . . . . . . bmse001329 1 27 47 1 1 1 1 BMET001329 H47 H 1 1.7964 . . 2 . . . . . . . . . bmse001329 1 28 48 1 1 1 1 BMET001329 H48 H 1 2.7485 . . 2 . . . . . . . . . bmse001329 1 29 49 1 1 1 1 BMET001329 H49 H 1 4.6556 . . 1 . . . . . . . . . bmse001329 1 30 50 1 1 1 1 BMET001329 H50 H 1 3.6243 . . 4 . . . . . . . . . bmse001329 1 31 51 1 1 1 1 BMET001329 H51 H 1 3.7284 . . 4 . . . . . . . . . bmse001329 1 32 52 1 1 1 1 BMET001329 H52 H 1 3.8051 . . 4 . . . . . . . . . bmse001329 1 33 53 1 1 1 1 BMET001329 H53 H 1 3.8526 . . 4 . . . . . . . . . bmse001329 1 34 54 1 1 1 1 BMET001329 H54 H 1 3.8618 . . 4 . . . . . . . . . bmse001329 1 35 55 1 1 1 1 BMET001329 H55 H 1 3.9458 . . 4 . . . . . . . . . bmse001329 1 36 56 1 1 1 1 BMET001329 H56 H 1 3.2754 . . 4 . . . . . . . . . bmse001329 1 37 57 1 1 1 1 BMET001329 H57 H 1 3.5603 . . 4 . . . . . . . . . bmse001329 1 38 58 1 1 1 1 BMET001329 H58 H 1 3.5676 . . 4 . . . . . . . . . bmse001329 1 39 59 1 1 1 1 BMET001329 H59 H 1 3.6206 . . 4 . . . . . . . . . bmse001329 1 40 60 1 1 1 1 BMET001329 H60 H 1 3.6298 . . 4 . . . . . . . . . bmse001329 1 41 61 1 1 1 1 BMET001329 H61 H 1 3.8325 . . 1 . . . . . . . . . bmse001329 1 42 62 1 1 1 1 BMET001329 H62 H 1 3.6773 . . 4 . . . . . . . . . bmse001329 1 43 63 1 1 1 1 BMET001329 H63 H 1 3.6955 . . 4 . . . . . . . . . bmse001329 1 44 64 1 1 1 1 BMET001329 H64 H 1 3.8124 . . 4 . . . . . . . . . bmse001329 1 45 65 1 1 1 1 BMET001329 H65 H 1 3.8837 . . 4 . . . . . . . . . bmse001329 1 46 66 1 1 1 1 BMET001329 H66 H 1 3.9403 . . 4 . . . . . . . . . bmse001329 1 47 67 1 1 1 1 BMET001329 H67 H 1 4.1065 . . 4 . . . . . . . . . bmse001329 1 48 68 1 1 1 1 BMET001329 H68 H 1 3.2754 . . 4 . . . . . . . . . bmse001329 1 49 69 1 1 1 1 BMET001329 H69 H 1 4.5245 . . 1 . . . . . . . . . bmse001329 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 4 bmse001329 1 1 5 bmse001329 1 1 6 bmse001329 1 2 8 bmse001329 1 2 9 bmse001329 1 2 10 bmse001329 1 2 11 bmse001329 1 2 12 bmse001329 1 2 14 bmse001329 1 2 15 bmse001329 1 2 16 bmse001329 1 2 17 bmse001329 1 2 19 bmse001329 1 2 20 bmse001329 1 3 30 bmse001329 1 3 31 bmse001329 1 3 32 bmse001329 1 3 33 bmse001329 1 3 34 bmse001329 1 3 35 bmse001329 1 4 36 bmse001329 1 4 37 bmse001329 1 4 38 bmse001329 1 4 39 bmse001329 1 4 40 bmse001329 1 4 42 bmse001329 1 4 43 bmse001329 1 4 44 bmse001329 1 4 45 bmse001329 1 4 46 bmse001329 1 4 47 bmse001329 1 4 48 bmse001329 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 bmse001329 _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 . bmse001329 2 12 '2D 1H-1H TOCSY' 2 $sample_2 . bmse001329 2 13 '1D 13C' 2 $sample_2 . bmse001329 2 14 '1D DEPT90' 2 $sample_2 . bmse001329 2 15 '1D DEPT135' 2 $sample_2 . bmse001329 2 16 '2D 1H-13C HSQC' 2 $sample_2 . bmse001329 2 17 '2D 1H-13C HSQC SW small' 2 $sample_2 . bmse001329 2 18 '2D 1H-13C HMBC' 2 $sample_2 . bmse001329 2 19 '2D 1H-1H COSY' 2 $sample_2 . bmse001329 2 20 '2D 1H-13C HSQC-TOCSY-ADIA' 2 $sample_2 . bmse001329 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 . . bmse001329 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 BMET001329 C1 C 13 22.5456 . . 1 . . . . . . . . . bmse001329 2 2 2 1 1 1 1 BMET001329 C2 C 13 42.0271 . . 1 . . . . . . . . . bmse001329 2 3 3 1 1 1 1 BMET001329 C3 C 13 96.6483 . . 1 . . . . . . . . . bmse001329 2 4 4 1 1 1 1 BMET001329 C4 C 13 60.3784 . . 4 . . . . . . . . . bmse001329 2 5 5 1 1 1 1 BMET001329 C5 C 13 60.4626 . . 4 . . . . . . . . . bmse001329 2 6 6 1 1 1 1 BMET001329 C6 C 13 63.2782 . . 4 . . . . . . . . . bmse001329 2 7 7 1 1 1 1 BMET001329 C7 C 13 172.3888 . . 1 . . . . . . . . . bmse001329 2 8 8 1 1 1 1 BMET001329 C8 C 13 74.9043 . . 4 . . . . . . . . . bmse001329 2 9 9 1 1 1 1 BMET001329 C9 C 13 75.9387 . . 4 . . . . . . . . . bmse001329 2 10 10 1 1 1 1 BMET001329 C10 C 13 66.6798 . . 4 . . . . . . . . . bmse001329 2 11 11 1 1 1 1 BMET001329 C11 C 13 67.2613 . . 4 . . . . . . . . . bmse001329 2 12 12 1 1 1 1 BMET001329 C12 C 13 68.5854 . . 4 . . . . . . . . . bmse001329 2 13 13 1 1 1 1 BMET001329 C13 C 13 52.967 . . 1 . . . . . . . . . bmse001329 2 14 14 1 1 1 1 BMET001329 C14 C 13 69.8859 . . 4 . . . . . . . . . bmse001329 2 15 15 1 1 1 1 BMET001329 C15 C 13 71.2655 . . 4 . . . . . . . . . bmse001329 2 16 16 1 1 1 1 BMET001329 C16 C 13 72.0934 . . 4 . . . . . . . . . bmse001329 2 17 17 1 1 1 1 BMET001329 C17 C 13 73.2782 . . 4 . . . . . . . . . bmse001329 2 18 18 1 1 1 1 BMET001329 C18 C 13 81.1902 . . 1 . . . . . . . . . bmse001329 2 19 19 1 1 1 1 BMET001329 C19 C 13 74.4783 . . 4 . . . . . . . . . bmse001329 2 20 20 1 1 1 1 BMET001329 C20 C 13 74.7682 . . 4 . . . . . . . . . bmse001329 2 21 21 1 1 1 1 BMET001329 C21 C 13 104.1081 . . 1 . . . . . . . . . bmse001329 2 22 22 1 1 1 1 BMET001329 C22 C 13 170.4253 . . 1 . . . . . . . . . bmse001329 2 23 23 1 1 1 1 BMET001329 C23 C 13 99.6757 . . 1 . . . . . . . . . bmse001329 2 24 44 1 1 1 1 BMET001329 H44 H 1 1.8898 . . 1 . . . . . . . . . bmse001329 2 25 45 1 1 1 1 BMET001329 H45 H 1 1.8898 . . 1 . . . . . . . . . bmse001329 2 26 46 1 1 1 1 BMET001329 H46 H 1 1.8898 . . 1 . . . . . . . . . bmse001329 2 27 47 1 1 1 1 BMET001329 H47 H 1 1.3659 . . 2 . . . . . . . . . bmse001329 2 28 48 1 1 1 1 BMET001329 H48 H 1 2.7367 . . 2 . . . . . . . . . bmse001329 2 29 49 1 1 1 1 BMET001329 H49 H 1 4.3078 . . 1 . . . . . . . . . bmse001329 2 30 50 1 1 1 1 BMET001329 H50 H 1 3.322 . . 4 . . . . . . . . . bmse001329 2 31 51 1 1 1 1 BMET001329 H51 H 1 3.4688 . . 4 . . . . . . . . . bmse001329 2 32 52 1 1 1 1 BMET001329 H52 H 1 3.5619 . . 4 . . . . . . . . . bmse001329 2 33 53 1 1 1 1 BMET001329 H53 H 1 3.5624 . . 4 . . . . . . . . . bmse001329 2 34 54 1 1 1 1 BMET001329 H54 H 1 3.6434 . . 4 . . . . . . . . . bmse001329 2 35 55 1 1 1 1 BMET001329 H55 H 1 3.7307 . . 4 . . . . . . . . . bmse001329 2 36 56 1 1 1 1 BMET001329 H56 H 1 2.9455 . . 4 . . . . . . . . . bmse001329 2 37 57 1 1 1 1 BMET001329 H57 H 1 3.1538 . . 4 . . . . . . . . . bmse001329 2 38 58 1 1 1 1 BMET001329 H58 H 1 3.1992 . . 4 . . . . . . . . . bmse001329 2 39 59 1 1 1 1 BMET001329 H59 H 1 3.2953 . . 4 . . . . . . . . . bmse001329 2 40 60 1 1 1 1 BMET001329 H60 H 1 3.298 . . 4 . . . . . . . . . bmse001329 2 41 61 1 1 1 1 BMET001329 H61 H 1 3.3582 . . 1 . . . . . . . . . bmse001329 2 42 62 1 1 1 1 BMET001329 H62 H 1 3.3594 . . 4 . . . . . . . . . bmse001329 2 43 63 1 1 1 1 BMET001329 H63 H 1 3.5437 . . 4 . . . . . . . . . bmse001329 2 44 64 1 1 1 1 BMET001329 H64 H 1 3.5784 . . 4 . . . . . . . . . bmse001329 2 45 65 1 1 1 1 BMET001329 H65 H 1 3.6692 . . 4 . . . . . . . . . bmse001329 2 46 66 1 1 1 1 BMET001329 H66 H 1 3.2633 . . 1 . . . . . . . . . bmse001329 2 47 67 1 1 1 1 BMET001329 H67 H 1 3.6825 . . 4 . . . . . . . . . bmse001329 2 48 68 1 1 1 1 BMET001329 H68 H 1 3.9362 . . 4 . . . . . . . . . bmse001329 2 49 69 1 1 1 1 BMET001329 H69 H 1 4.1618 . . 1 . . . . . . . . . bmse001329 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 4 bmse001329 2 1 5 bmse001329 2 1 6 bmse001329 2 2 8 bmse001329 2 2 9 bmse001329 2 2 10 bmse001329 2 2 11 bmse001329 2 2 12 bmse001329 2 2 14 bmse001329 2 2 15 bmse001329 2 2 16 bmse001329 2 2 17 bmse001329 2 2 19 bmse001329 2 2 20 bmse001329 2 3 30 bmse001329 2 3 31 bmse001329 2 3 32 bmse001329 2 3 33 bmse001329 2 3 34 bmse001329 2 3 35 bmse001329 2 4 36 bmse001329 2 4 37 bmse001329 2 4 38 bmse001329 2 4 39 bmse001329 2 4 40 bmse001329 2 4 42 bmse001329 2 4 43 bmse001329 2 4 44 bmse001329 2 4 45 bmse001329 2 4 47 bmse001329 2 4 48 bmse001329 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 bmse001329 _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 . . . . . . bmse001329 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 . . bmse001329 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 . . . bmse001329 1 2 . . . bmse001329 1 3 . . . bmse001329 1 4 . . . bmse001329 1 5 . . . bmse001329 1 6 . . . bmse001329 1 7 . . . bmse001329 1 8 . . . bmse001329 1 9 . . . bmse001329 1 10 . . . bmse001329 1 11 . . . bmse001329 1 12 . . . bmse001329 1 13 . . . bmse001329 1 14 . . . bmse001329 1 15 . . . bmse001329 1 16 . . . bmse001329 1 17 . . . bmse001329 1 18 . . . bmse001329 1 19 . . . bmse001329 1 20 . . . bmse001329 1 21 . . . bmse001329 1 22 . . . bmse001329 1 23 . . . bmse001329 1 24 . . . bmse001329 1 25 . . . bmse001329 1 26 . . . bmse001329 1 27 . . . bmse001329 1 28 . . . bmse001329 1 29 . . . bmse001329 1 30 . . . bmse001329 1 31 . . . bmse001329 1 32 . . . bmse001329 1 33 . . . bmse001329 1 34 . . . bmse001329 1 35 . . . bmse001329 1 36 . . . bmse001329 1 37 . . . bmse001329 1 38 . . . bmse001329 1 39 . . . bmse001329 1 40 . . . bmse001329 1 41 . . . bmse001329 1 42 . . . bmse001329 1 43 . . . bmse001329 1 44 . . . bmse001329 1 45 . . . bmse001329 1 46 . . . bmse001329 1 47 . . . bmse001329 1 48 . . . bmse001329 1 49 . . . bmse001329 1 50 . . . bmse001329 1 51 . . . bmse001329 1 52 . . . bmse001329 1 53 . . . bmse001329 1 54 . . . bmse001329 1 55 . . . bmse001329 1 56 . . . bmse001329 1 57 . . . bmse001329 1 58 . . . bmse001329 1 59 . . . bmse001329 1 60 . . . bmse001329 1 61 . . . bmse001329 1 62 . . . bmse001329 1 63 . . . bmse001329 1 64 . . . bmse001329 1 65 . . . bmse001329 1 66 . . . bmse001329 1 67 . . . bmse001329 1 68 . . . bmse001329 1 69 . . . bmse001329 1 70 . . . bmse001329 1 71 . . . bmse001329 1 72 . . . bmse001329 1 73 . . . bmse001329 1 74 . . . bmse001329 1 75 . . . bmse001329 1 76 . . . bmse001329 1 77 . . . bmse001329 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 . 0.931664 . 'relative height' bmse001329 1 2 . 0.9876938 . 'relative height' bmse001329 1 3 . 1.404533 . 'relative height' bmse001329 1 4 . 1.505581 . 'relative height' bmse001329 1 5 . 1.759936 . 'relative height' bmse001329 1 6 . 1.93251 . 'relative height' bmse001329 1 7 . 0.6184397 . 'relative height' bmse001329 1 8 . 1.123952 . 'relative height' bmse001329 1 9 . 1.053301 . 'relative height' bmse001329 1 10 . 0.7972513 . 'relative height' bmse001329 1 11 . 1.285021 . 'relative height' bmse001329 1 12 . 1.249837 . 'relative height' bmse001329 1 13 . 0.6824792 . 'relative height' bmse001329 1 14 . 0.8644012 . 'relative height' bmse001329 1 15 . 0.4102994 . 'relative height' bmse001329 1 16 . 2.897645 . 'relative height' bmse001329 1 17 . 3.715904 . 'relative height' bmse001329 1 18 . 0.9349146 . 'relative height' bmse001329 1 19 . 0.7555676 . 'relative height' bmse001329 1 20 . 0.7851743 . 'relative height' bmse001329 1 21 . 0.9081856 . 'relative height' bmse001329 1 22 . 0.8532689 . 'relative height' bmse001329 1 23 . 1.496178 . 'relative height' bmse001329 1 24 . 2.965866 . 'relative height' bmse001329 1 25 . 3.881998 . 'relative height' bmse001329 1 26 . 1.763636 . 'relative height' bmse001329 1 27 . 2.447689 . 'relative height' bmse001329 1 28 . 2.017546 . 'relative height' bmse001329 1 29 . 3.315856 . 'relative height' bmse001329 1 30 . 1.453014 . 'relative height' bmse001329 1 31 . 2.688115 . 'relative height' bmse001329 1 32 . 1.709212 . 'relative height' bmse001329 1 33 . 1.125766 . 'relative height' bmse001329 1 34 . 0.5526301 . 'relative height' bmse001329 1 35 . 0.5987113 . 'relative height' bmse001329 1 36 . 0.8442141 . 'relative height' bmse001329 1 37 . 0.910865 . 'relative height' bmse001329 1 38 . 1.177264 . 'relative height' bmse001329 1 39 . 2.120743 . 'relative height' bmse001329 1 40 . 2.585271 . 'relative height' bmse001329 1 41 . 3.128125 . 'relative height' bmse001329 1 42 . 2.050025 . 'relative height' bmse001329 1 43 . 2.395167 . 'relative height' bmse001329 1 44 . 2.621355 . 'relative height' bmse001329 1 45 . 2.049038 . 'relative height' bmse001329 1 46 . 2.219042 . 'relative height' bmse001329 1 47 . 2.288362 . 'relative height' bmse001329 1 48 . 2.497792 . 'relative height' bmse001329 1 49 . 2.159674 . 'relative height' bmse001329 1 50 . 2.494194 . 'relative height' bmse001329 1 51 . 4.168952 . 'relative height' bmse001329 1 52 . 2.781306 . 'relative height' bmse001329 1 53 . 3.121903 . 'relative height' bmse001329 1 54 . 1.462392 . 'relative height' bmse001329 1 55 . 2.955121 . 'relative height' bmse001329 1 56 . 2.509435 . 'relative height' bmse001329 1 57 . 2.239946 . 'relative height' bmse001329 1 58 . 3.483506 . 'relative height' bmse001329 1 59 . 2.491735 . 'relative height' bmse001329 1 60 . 2.115874 . 'relative height' bmse001329 1 61 . 1.748073 . 'relative height' bmse001329 1 62 . 1.151576 . 'relative height' bmse001329 1 63 . 1.270304 . 'relative height' bmse001329 1 64 . 0.9638117 . 'relative height' bmse001329 1 65 . 1.201119 . 'relative height' bmse001329 1 66 . 1.091467 . 'relative height' bmse001329 1 67 . 0.9060114 . 'relative height' bmse001329 1 68 . 0.9305569 . 'relative height' bmse001329 1 69 . 1.147429 . 'relative height' bmse001329 1 70 . 1.216125 . 'relative height' bmse001329 1 71 . 1.116641 . 'relative height' bmse001329 1 72 . 0.2862621 . 'relative height' bmse001329 1 73 . 0.2868944 . 'relative height' bmse001329 1 74 . 15.0 . 'relative height' bmse001329 1 75 . 0.9843474 . 'relative height' bmse001329 1 76 . 1.89345 . 'relative height' bmse001329 1 77 . 1.08777 . 'relative height' bmse001329 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 5.221689 . . . . . . . . . . . bmse001329 1 2 . 1 5.214141 . . . . . . . . . . . bmse001329 1 3 . 1 4.66601 . . . . . . . . . . . bmse001329 1 4 . 1 4.649987 . . . . . . . . . . . bmse001329 1 5 . 1 4.53262 . . . . . . . . . . . bmse001329 1 6 . 1 4.516914 . . . . . . . . . . . bmse001329 1 7 . 1 4.125042 . . . . . . . . . . . bmse001329 1 8 . 1 4.121002 . . . . . . . . . . . bmse001329 1 9 . 1 4.115048 . . . . . . . . . . . bmse001329 1 10 . 1 4.105295 . . . . . . . . . . . bmse001329 1 11 . 1 4.101225 . . . . . . . . . . . bmse001329 1 12 . 1 4.095223 . . . . . . . . . . . bmse001329 1 13 . 1 3.972625 . . . . . . . . . . . bmse001329 1 14 . 1 3.968253 . . . . . . . . . . . bmse001329 1 15 . 1 3.962093 . . . . . . . . . . . bmse001329 1 16 . 1 3.953566 . . . . . . . . . . . bmse001329 1 17 . 1 3.947624 . . . . . . . . . . . bmse001329 1 18 . 1 3.934476 . . . . . . . . . . . bmse001329 1 19 . 1 3.92867 . . . . . . . . . . . bmse001329 1 20 . 1 3.904678 . . . . . . . . . . . bmse001329 1 21 . 1 3.900153 . . . . . . . . . . . bmse001329 1 22 . 1 3.892046 . . . . . . . . . . . bmse001329 1 23 . 1 3.887453 . . . . . . . . . . . bmse001329 1 24 . 1 3.878268 . . . . . . . . . . . bmse001329 1 25 . 1 3.874478 . . . . . . . . . . . bmse001329 1 26 . 1 3.863491 . . . . . . . . . . . bmse001329 1 27 . 1 3.854593 . . . . . . . . . . . bmse001329 1 28 . 1 3.849785 . . . . . . . . . . . bmse001329 1 29 . 1 3.843246 . . . . . . . . . . . bmse001329 1 30 . 1 3.829695 . . . . . . . . . . . bmse001329 1 31 . 1 3.823094 . . . . . . . . . . . bmse001329 1 32 . 1 3.805678 . . . . . . . . . . . bmse001329 1 33 . 1 3.795249 . . . . . . . . . . . bmse001329 1 34 . 1 3.778211 . . . . . . . . . . . bmse001329 1 35 . 1 3.76443 . . . . . . . . . . . bmse001329 1 36 . 1 3.760414 . . . . . . . . . . . bmse001329 1 37 . 1 3.75761 . . . . . . . . . . . bmse001329 1 38 . 1 3.753989 . . . . . . . . . . . bmse001329 1 39 . 1 3.735584 . . . . . . . . . . . bmse001329 1 40 . 1 3.726334 . . . . . . . . . . . bmse001329 1 41 . 1 3.707588 . . . . . . . . . . . bmse001329 1 42 . 1 3.696922 . . . . . . . . . . . bmse001329 1 43 . 1 3.683715 . . . . . . . . . . . bmse001329 1 44 . 1 3.678183 . . . . . . . . . . . bmse001329 1 45 . 1 3.663734 . . . . . . . . . . . bmse001329 1 46 . 1 3.659697 . . . . . . . . . . . bmse001329 1 47 . 1 3.653742 . . . . . . . . . . . bmse001329 1 48 . 1 3.647313 . . . . . . . . . . . bmse001329 1 49 . 1 3.639714 . . . . . . . . . . . bmse001329 1 50 . 1 3.635025 . . . . . . . . . . . bmse001329 1 51 . 1 3.629412 . . . . . . . . . . . bmse001329 1 52 . 1 3.614696 . . . . . . . . . . . bmse001329 1 53 . 1 3.61107 . . . . . . . . . . . bmse001329 1 54 . 1 3.60354 . . . . . . . . . . . bmse001329 1 55 . 1 3.598229 . . . . . . . . . . . bmse001329 1 56 . 1 3.594634 . . . . . . . . . . . bmse001329 1 57 . 1 3.5877 . . . . . . . . . . . bmse001329 1 58 . 1 3.580069 . . . . . . . . . . . bmse001329 1 59 . 1 3.57652 . . . . . . . . . . . bmse001329 1 60 . 1 3.567073 . . . . . . . . . . . bmse001329 1 61 . 1 3.561499 . . . . . . . . . . . bmse001329 1 62 . 1 3.553087 . . . . . . . . . . . bmse001329 1 63 . 1 3.546151 . . . . . . . . . . . bmse001329 1 64 . 1 3.295588 . . . . . . . . . . . bmse001329 1 65 . 1 3.279236 . . . . . . . . . . . bmse001329 1 66 . 1 3.277716 . . . . . . . . . . . bmse001329 1 67 . 1 3.261277 . . . . . . . . . . . bmse001329 1 68 . 1 2.767247 . . . . . . . . . . . bmse001329 1 69 . 1 2.757926 . . . . . . . . . . . bmse001329 1 70 . 1 2.742241 . . . . . . . . . . . bmse001329 1 71 . 1 2.733178 . . . . . . . . . . . bmse001329 1 72 . 1 2.118597 . . . . . . . . . . . bmse001329 1 73 . 1 2.042182 . . . . . . . . . . . bmse001329 1 74 . 1 2.023795 . . . . . . . . . . . bmse001329 1 75 . 1 1.818739 . . . . . . . . . . . bmse001329 1 76 . 1 1.794431 . . . . . . . . . . . bmse001329 1 77 . 1 1.770217 . . . . . . . . . . . bmse001329 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 bmse001329 _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 . . . . . . bmse001329 10 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001329 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 . . bmse001329 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 . . . bmse001329 10 2 . . . bmse001329 10 3 . . . bmse001329 10 4 . . . bmse001329 10 5 . . . bmse001329 10 6 . . . bmse001329 10 7 . . . bmse001329 10 8 . . . bmse001329 10 9 . . . bmse001329 10 10 . . . bmse001329 10 11 . . . bmse001329 10 12 . . . bmse001329 10 13 . . . bmse001329 10 14 . . . bmse001329 10 15 . . . bmse001329 10 16 . . . bmse001329 10 17 . . . bmse001329 10 18 . . . bmse001329 10 19 . . . bmse001329 10 20 . . . bmse001329 10 21 . . . bmse001329 10 22 . . . bmse001329 10 23 . . . bmse001329 10 24 . . . bmse001329 10 25 . . . bmse001329 10 26 . . . bmse001329 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 . 120849.9296875 . 'relative height' bmse001329 10 2 . 84494.416015625 . 'relative height' bmse001329 10 3 . 61775.521484375 . 'relative height' bmse001329 10 4 . 120891.48828125 . 'relative height' bmse001329 10 5 . 130526.7568359375 . 'relative height' bmse001329 10 6 . 120685.24609375 . 'relative height' bmse001329 10 7 . 140378.28125 . 'relative height' bmse001329 10 8 . 78962.73046875 . 'relative height' bmse001329 10 9 . 145171.1962890625 . 'relative height' bmse001329 10 10 . 60650.55859375 . 'relative height' bmse001329 10 11 . 128385.6357421875 . 'relative height' bmse001329 10 12 . 58923.31640625 . 'relative height' bmse001329 10 13 . 136718.935546875 . 'relative height' bmse001329 10 14 . 121969.9755859375 . 'relative height' bmse001329 10 15 . 57543.322265625 . 'relative height' bmse001329 10 16 . 92257.697265625 . 'relative height' bmse001329 10 17 . 104368.7666015625 . 'relative height' bmse001329 10 18 . 122719.4599609375 . 'relative height' bmse001329 10 19 . 77552.1796875 . 'relative height' bmse001329 10 20 . 146423.162109375 . 'relative height' bmse001329 10 21 . 128337.7841796875 . 'relative height' bmse001329 10 22 . 57155.9326171875 . 'relative height' bmse001329 10 23 . 131466.3037109375 . 'relative height' bmse001329 10 24 . 72402.3076171875 . 'relative height' bmse001329 10 25 . 98461.919921875 . 'relative height' bmse001329 10 26 . 300364.060546875 . 'relative height' bmse001329 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 . 1 103.983409556073 . . . . . . . . . . . bmse001329 10 1 . 2 4.161821120342955 . . . . . . . . . . . bmse001329 10 2 . 1 96.53330943934256 . . . . . . . . . . . bmse001329 10 2 . 2 4.307769915796078 . . . . . . . . . . . bmse001329 10 3 . 1 91.99056546572643 . . . . . . . . . . . bmse001329 10 3 . 2 4.8778823980348385 . . . . . . . . . . . bmse001329 10 4 . 1 80.85683442686084 . . . . . . . . . . . bmse001329 10 4 . 2 3.263267308253786 . . . . . . . . . . . bmse001329 10 5 . 1 75.78499439043532 . . . . . . . . . . . bmse001329 10 5 . 2 3.2979829179160602 . . . . . . . . . . . bmse001329 10 6 . 1 75.68745900511944 . . . . . . . . . . . bmse001329 10 6 . 2 3.936216049399411 . . . . . . . . . . . bmse001329 10 7 . 1 74.71210515196069 . . . . . . . . . . . bmse001329 10 7 . 2 3.255256013716338 . . . . . . . . . . . bmse001329 10 8 . 1 74.37073130335511 . . . . . . . . . . . bmse001329 10 8 . 2 2.9454859582683515 . . . . . . . . . . . bmse001329 10 9 . 1 73.2003066795646 . . . . . . . . . . . bmse001329 10 9 . 2 3.359402842703161 . . . . . . . . . . . bmse001329 10 10 . 1 71.98111436311616 . . . . . . . . . . . bmse001329 10 10 . 2 3.1537796162419975 . . . . . . . . . . . bmse001329 10 11 . 1 71.15206358793122 . . . . . . . . . . . bmse001329 10 11 . 2 3.578378226726737 . . . . . . . . . . . bmse001329 10 12 . 1 69.78656819350897 . . . . . . . . . . . bmse001329 10 12 . 2 3.669172898151147 . . . . . . . . . . . bmse001329 10 13 . 1 68.46984049174465 . . . . . . . . . . . bmse001329 10 13 . 2 3.1991769519542026 . . . . . . . . . . . bmse001329 10 14 . 1 68.51860818440258 . . . . . . . . . . . bmse001329 10 14 . 2 3.2953124864035774 . . . . . . . . . . . bmse001329 10 15 . 1 67.2506481752962 . . . . . . . . . . . bmse001329 10 15 . 2 3.543662617064463 . . . . . . . . . . . bmse001329 10 16 . 1 66.61666817074301 . . . . . . . . . . . bmse001329 10 16 . 2 3.6825250557135605 . . . . . . . . . . . bmse001329 10 17 . 1 63.2516973773453 . . . . . . . . . . . bmse001329 10 17 . 2 3.3220168015284037 . . . . . . . . . . . bmse001329 10 18 . 1 63.20292968468736 . . . . . . . . . . . bmse001329 10 18 . 2 3.5623556376518413 . . . . . . . . . . . bmse001329 10 19 . 1 60.2904426376004 . . . . . . . . . . . bmse001329 10 19 . 2 3.730729768144015 . . . . . . . . . . . bmse001329 10 20 . 1 60.183354817640186 . . . . . . . . . . . bmse001329 10 20 . 2 3.468822062112064 . . . . . . . . . . . bmse001329 10 21 . 1 60.219050757626924 . . . . . . . . . . . bmse001329 10 21 . 2 3.643427199466698 . . . . . . . . . . . bmse001329 10 22 . 1 60.183354817640186 . . . . . . . . . . . bmse001329 10 22 . 2 3.5619448020345352 . . . . . . . . . . . bmse001329 10 23 . 1 52.901383060345644 . . . . . . . . . . . bmse001329 10 23 . 2 3.358238808454129 . . . . . . . . . . . bmse001329 10 24 . 1 41.917591498510944 . . . . . . . . . . . bmse001329 10 24 . 2 1.36592571863487 . . . . . . . . . . . bmse001329 10 25 . 1 41.917591498510944 . . . . . . . . . . . bmse001329 10 25 . 2 2.736747228375958 . . . . . . . . . . . bmse001329 10 26 . 1 22.490955990235527 . . . . . . . . . . . bmse001329 10 26 . 2 1.8897753670002144 . . . . . . . . . . . bmse001329 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 bmse001329 _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 . . . . . . bmse001329 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 . . bmse001329 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 . . . bmse001329 2 2 . . . bmse001329 2 3 . . . bmse001329 2 4 . . . bmse001329 2 5 . . . bmse001329 2 6 . . . bmse001329 2 7 . . . bmse001329 2 8 . . . bmse001329 2 9 . . . bmse001329 2 10 . . . bmse001329 2 11 . . . bmse001329 2 12 . . . bmse001329 2 13 . . . bmse001329 2 14 . . . bmse001329 2 15 . . . bmse001329 2 16 . . . bmse001329 2 17 . . . bmse001329 2 18 . . . bmse001329 2 19 . . . bmse001329 2 20 . . . bmse001329 2 21 . . . bmse001329 2 22 . . . bmse001329 2 23 . . . bmse001329 2 24 . . . bmse001329 2 25 . . . bmse001329 2 26 . . . bmse001329 2 27 . . . bmse001329 2 28 . . . bmse001329 2 29 . . . bmse001329 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 . 10.02163 . 'relative height' bmse001329 2 2 . 9.051745 . 'relative height' bmse001329 2 3 . 12.66061 . 'relative height' bmse001329 2 4 . 15.0 . 'relative height' bmse001329 2 5 . 9.588305 . 'relative height' bmse001329 2 6 . 4.362539 . 'relative height' bmse001329 2 7 . 5.214879 . 'relative height' bmse001329 2 8 . 8.600011 . 'relative height' bmse001329 2 9 . 10.16954 . 'relative height' bmse001329 2 10 . 11.52244 . 'relative height' bmse001329 2 11 . 9.279348 . 'relative height' bmse001329 2 12 . 9.070607 . 'relative height' bmse001329 2 13 . 9.688093 . 'relative height' bmse001329 2 14 . 12.42417 . 'relative height' bmse001329 2 15 . 10.10405 . 'relative height' bmse001329 2 16 . 5.282641 . 'relative height' bmse001329 2 17 . 5.842121 . 'relative height' bmse001329 2 18 . 5.383927 . 'relative height' bmse001329 2 19 . 11.58649 . 'relative height' bmse001329 2 20 . 11.85184 . 'relative height' bmse001329 2 21 . 9.949555 . 'relative height' bmse001329 2 22 . 9.865618 . 'relative height' bmse001329 2 23 . 10.78138 . 'relative height' bmse001329 2 24 . 9.380706 . 'relative height' bmse001329 2 25 . 6.448256 . 'relative height' bmse001329 2 26 . 3.954968 . 'relative height' bmse001329 2 27 . 12.54273 . 'relative height' bmse001329 2 28 . 7.956558 . 'relative height' bmse001329 2 29 . 13.93344 . 'relative height' bmse001329 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 . 1 177.740463 . . . . . . . . . . . bmse001329 2 2 . 1 176.66571 . . . . . . . . . . . bmse001329 2 3 . 1 105.336815 . . . . . . . . . . . bmse001329 2 4 . 1 102.521744 . . . . . . . . . . . bmse001329 2 5 . 1 98.507698 . . . . . . . . . . . bmse001329 2 6 . 1 94.551346 . . . . . . . . . . . bmse001329 2 7 . 1 80.957756 . . . . . . . . . . . bmse001329 2 8 . 1 80.812401 . . . . . . . . . . . bmse001329 2 9 . 1 78.18898 . . . . . . . . . . . bmse001329 2 10 . 1 77.90107 . . . . . . . . . . . bmse001329 2 11 . 1 77.535568 . . . . . . . . . . . bmse001329 2 12 . 1 77.050674 . . . . . . . . . . . bmse001329 2 13 . 1 76.51841 . . . . . . . . . . . bmse001329 2 14 . 1 75.592827 . . . . . . . . . . . bmse001329 2 15 . 1 74.514862 . . . . . . . . . . . bmse001329 2 16 . 1 74.109062 . . . . . . . . . . . bmse001329 2 17 . 1 73.862785 . . . . . . . . . . . bmse001329 2 18 . 1 72.821861 . . . . . . . . . . . bmse001329 2 19 . 1 72.104126 . . . . . . . . . . . bmse001329 2 20 . 1 71.092392 . . . . . . . . . . . bmse001329 2 21 . 1 70.795753 . . . . . . . . . . . bmse001329 2 22 . 1 70.19249 . . . . . . . . . . . bmse001329 2 23 . 1 65.273094 . . . . . . . . . . . bmse001329 2 24 . 1 63.77042 . . . . . . . . . . . bmse001329 2 25 . 1 62.762394 . . . . . . . . . . . bmse001329 2 26 . 1 62.617085 . . . . . . . . . . . bmse001329 2 27 . 1 54.400295 . . . . . . . . . . . bmse001329 2 28 . 1 42.339714 . . . . . . . . . . . bmse001329 2 29 . 1 24.782841 . . . . . . . . . . . bmse001329 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 bmse001329 _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 . . . . . . bmse001329 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 . . bmse001329 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 . . . bmse001329 3 2 . . . bmse001329 3 3 . . . bmse001329 3 4 . . . bmse001329 3 5 . . . bmse001329 3 6 . . . bmse001329 3 7 . . . bmse001329 3 8 . . . bmse001329 3 9 . . . bmse001329 3 10 . . . bmse001329 3 11 . . . bmse001329 3 12 . . . bmse001329 3 13 . . . bmse001329 3 14 . . . bmse001329 3 15 . . . bmse001329 3 16 . . . bmse001329 3 17 . . . bmse001329 3 18 . . . bmse001329 3 19 . . . bmse001329 3 20 . . . bmse001329 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 . 15.0 . 'relative height' bmse001329 3 2 . 10.18046 . 'relative height' bmse001329 3 3 . 5.740374 . 'relative height' bmse001329 3 4 . 5.831856 . 'relative height' bmse001329 3 5 . 9.377079 . 'relative height' bmse001329 3 6 . 12.2512 . 'relative height' bmse001329 3 7 . 14.10688 . 'relative height' bmse001329 3 8 . 9.897068 . 'relative height' bmse001329 3 9 . 9.799645 . 'relative height' bmse001329 3 10 . 10.74861 . 'relative height' bmse001329 3 11 . 14.78126 . 'relative height' bmse001329 3 12 . 13.89241 . 'relative height' bmse001329 3 13 . 5.937382 . 'relative height' bmse001329 3 14 . 6.807965 . 'relative height' bmse001329 3 15 . 6.65935 . 'relative height' bmse001329 3 16 . 14.74222 . 'relative height' bmse001329 3 17 . 13.8797 . 'relative height' bmse001329 3 18 . 13.94371 . 'relative height' bmse001329 3 19 . 13.63025 . 'relative height' bmse001329 3 20 . 14.51575 . 'relative height' bmse001329 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 105.329155 . . . . . . . . . . . bmse001329 3 2 . 1 98.501854 . . . . . . . . . . . bmse001329 3 3 . 1 94.545883 . . . . . . . . . . . bmse001329 3 4 . 1 80.947433 . . . . . . . . . . . bmse001329 3 5 . 1 80.801811 . . . . . . . . . . . bmse001329 3 6 . 1 78.182289 . . . . . . . . . . . bmse001329 3 7 . 1 77.896599 . . . . . . . . . . . bmse001329 3 8 . 1 77.531334 . . . . . . . . . . . bmse001329 3 9 . 1 77.045746 . . . . . . . . . . . bmse001329 3 10 . 1 76.513084 . . . . . . . . . . . bmse001329 3 11 . 1 75.587784 . . . . . . . . . . . bmse001329 3 12 . 1 74.509659 . . . . . . . . . . . bmse001329 3 13 . 1 74.104034 . . . . . . . . . . . bmse001329 3 14 . 1 73.856834 . . . . . . . . . . . bmse001329 3 15 . 1 72.816086 . . . . . . . . . . . bmse001329 3 16 . 1 72.099899 . . . . . . . . . . . bmse001329 3 17 . 1 71.0886 . . . . . . . . . . . bmse001329 3 18 . 1 70.789421 . . . . . . . . . . . bmse001329 3 19 . 1 70.18689 . . . . . . . . . . . bmse001329 3 20 . 1 54.395233 . . . . . . . . . . . bmse001329 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 bmse001329 _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 . . . . . . bmse001329 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 . . bmse001329 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 . . . bmse001329 4 2 . . . bmse001329 4 3 . . . bmse001329 4 4 . . . bmse001329 4 5 . . . bmse001329 4 6 . . . bmse001329 4 7 . . . bmse001329 4 8 . . . bmse001329 4 9 . . . bmse001329 4 10 . . . bmse001329 4 11 . . . bmse001329 4 12 . . . bmse001329 4 13 . . . bmse001329 4 14 . . . bmse001329 4 15 . . . bmse001329 4 16 . . . bmse001329 4 17 . . . bmse001329 4 18 . . . bmse001329 4 19 . . . bmse001329 4 20 . . . bmse001329 4 21 . . . bmse001329 4 22 . . . bmse001329 4 23 . . . bmse001329 4 24 . . . bmse001329 4 25 . . . bmse001329 4 26 . . . bmse001329 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 . 10.69451 . 'relative height' bmse001329 4 2 . 6.832884 . 'relative height' bmse001329 4 3 . 4.647591 . 'relative height' bmse001329 4 4 . 4.273084 . 'relative height' bmse001329 4 5 . 7.780091 . 'relative height' bmse001329 4 6 . 8.137099 . 'relative height' bmse001329 4 7 . 9.7735 . 'relative height' bmse001329 4 8 . 6.730372 . 'relative height' bmse001329 4 9 . 6.870938 . 'relative height' bmse001329 4 10 . 7.326093 . 'relative height' bmse001329 4 11 . 9.967683 . 'relative height' bmse001329 4 12 . 9.717101 . 'relative height' bmse001329 4 13 . 4.428768 . 'relative height' bmse001329 4 14 . 5.877608 . 'relative height' bmse001329 4 15 . 5.599763 . 'relative height' bmse001329 4 16 . 10.10162 . 'relative height' bmse001329 4 17 . 10.21154 . 'relative height' bmse001329 4 18 . 9.195825 . 'relative height' bmse001329 4 19 . 9.342733 . 'relative height' bmse001329 4 20 . -11.67911 . 'relative height' bmse001329 4 21 . -9.789451 . 'relative height' bmse001329 4 22 . -7.458337 . 'relative height' bmse001329 4 23 . -5.440617 . 'relative height' bmse001329 4 24 . 11.39071 . 'relative height' bmse001329 4 25 . -7.744101 . 'relative height' bmse001329 4 26 . 15.0 . 'relative height' bmse001329 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 105.334229 . . . . . . . . . . . bmse001329 4 2 . 1 98.506859 . . . . . . . . . . . bmse001329 4 3 . 1 94.550865 . . . . . . . . . . . bmse001329 4 4 . 1 80.951546 . . . . . . . . . . . bmse001329 4 5 . 1 80.80632 . . . . . . . . . . . bmse001329 4 6 . 1 78.185074 . . . . . . . . . . . bmse001329 4 7 . 1 77.901489 . . . . . . . . . . . bmse001329 4 8 . 1 77.535774 . . . . . . . . . . . bmse001329 4 9 . 1 77.049721 . . . . . . . . . . . bmse001329 4 10 . 1 76.518349 . . . . . . . . . . . bmse001329 4 11 . 1 75.592606 . . . . . . . . . . . bmse001329 4 12 . 1 74.513435 . . . . . . . . . . . bmse001329 4 13 . 1 74.1082 . . . . . . . . . . . bmse001329 4 14 . 1 73.861427 . . . . . . . . . . . bmse001329 4 15 . 1 72.820755 . . . . . . . . . . . bmse001329 4 16 . 1 72.104782 . . . . . . . . . . . bmse001329 4 17 . 1 71.093422 . . . . . . . . . . . bmse001329 4 18 . 1 70.7939 . . . . . . . . . . . bmse001329 4 19 . 1 70.191261 . . . . . . . . . . . bmse001329 4 20 . 1 65.270622 . . . . . . . . . . . bmse001329 4 21 . 1 63.768059 . . . . . . . . . . . bmse001329 4 22 . 1 62.761173 . . . . . . . . . . . bmse001329 4 23 . 1 62.615982 . . . . . . . . . . . bmse001329 4 24 . 1 54.39991 . . . . . . . . . . . bmse001329 4 25 . 1 42.339066 . . . . . . . . . . . bmse001329 4 26 . 1 24.7799 . . . . . . . . . . . bmse001329 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 bmse001329 _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 . . . . . . bmse001329 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001329 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 . . bmse001329 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 . . . bmse001329 5 2 . . . bmse001329 5 3 . . . bmse001329 5 4 . . . bmse001329 5 5 . . . bmse001329 5 6 . . . bmse001329 5 7 . . . bmse001329 5 8 . . . bmse001329 5 9 . . . bmse001329 5 10 . . . bmse001329 5 11 . . . bmse001329 5 12 . . . bmse001329 5 13 . . . bmse001329 5 14 . . . bmse001329 5 15 . . . bmse001329 5 16 . . . bmse001329 5 17 . . . bmse001329 5 18 . . . bmse001329 5 19 . . . bmse001329 5 20 . . . bmse001329 5 21 . . . bmse001329 5 22 . . . bmse001329 5 23 . . . bmse001329 5 24 . . . bmse001329 5 25 . . . bmse001329 5 26 . . . bmse001329 5 27 . . . bmse001329 5 28 . . . bmse001329 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 . 109142.0439453125 . 'relative height' bmse001329 5 2 . 76775.9541015625 . 'relative height' bmse001329 5 3 . 60323.875 . 'relative height' bmse001329 5 4 . 87174.818359375 . 'relative height' bmse001329 5 5 . 121777.9853515625 . 'relative height' bmse001329 5 6 . 108906.3271484375 . 'relative height' bmse001329 5 7 . 62704.576171875 . 'relative height' bmse001329 5 8 . 68197.962890625 . 'relative height' bmse001329 5 9 . 83361.912109375 . 'relative height' bmse001329 5 10 . 102332.6328125 . 'relative height' bmse001329 5 11 . 126611.4560546875 . 'relative height' bmse001329 5 12 . 27319.4775390625 . 'relative height' bmse001329 5 13 . 40366.4091796875 . 'relative height' bmse001329 5 14 . 44147.572265625 . 'relative height' bmse001329 5 15 . 118599.7685546875 . 'relative height' bmse001329 5 16 . 90391.380859375 . 'relative height' bmse001329 5 17 . 121693.3232421875 . 'relative height' bmse001329 5 18 . 173114.3193359375 . 'relative height' bmse001329 5 19 . 92640.52734375 . 'relative height' bmse001329 5 20 . 105436.07421875 . 'relative height' bmse001329 5 21 . 206455.3642578125 . 'relative height' bmse001329 5 22 . 65751.9208984375 . 'relative height' bmse001329 5 23 . 73625.619140625 . 'relative height' bmse001329 5 24 . 112180.099609375 . 'relative height' bmse001329 5 25 . 67260.029296875 . 'relative height' bmse001329 5 26 . 68311.3154296875 . 'relative height' bmse001329 5 27 . 84410.6318359375 . 'relative height' bmse001329 5 28 . 174771.6044921875 . 'relative height' bmse001329 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 . 1 105.31047504491312 . . . . . . . . . . . bmse001329 5 1 . 2 4.524545333113797 . . . . . . . . . . . bmse001329 5 2 . 1 98.5571665866293 . . . . . . . . . . . bmse001329 5 2 . 2 4.655613511414316 . . . . . . . . . . . bmse001329 5 3 . 1 94.61487992316412 . . . . . . . . . . . bmse001329 5 3 . 2 5.210408951069936 . . . . . . . . . . . bmse001329 5 4 . 1 80.8875648020521 . . . . . . . . . . . bmse001329 5 4 . 2 3.6589832216542746 . . . . . . . . . . . bmse001329 5 5 . 1 78.21839121460992 . . . . . . . . . . . bmse001329 5 5 . 2 4.106537335136699 . . . . . . . . . . . bmse001329 5 6 . 1 77.92826365075751 . . . . . . . . . . . bmse001329 5 6 . 2 3.6955182513263094 . . . . . . . . . . . bmse001329 5 7 . 1 77.46405954859365 . . . . . . . . . . . bmse001329 5 7 . 2 3.5895666652774088 . . . . . . . . . . . bmse001329 5 8 . 1 77.05788095920028 . . . . . . . . . . . bmse001329 5 8 . 2 3.629755197916647 . . . . . . . . . . . bmse001329 5 9 . 1 76.53565134426594 . . . . . . . . . . . bmse001329 5 9 . 2 3.27536541009791 . . . . . . . . . . . bmse001329 5 10 . 1 75.72329416547919 . . . . . . . . . . . bmse001329 5 10 . 2 3.620621440498638 . . . . . . . . . . . bmse001329 5 11 . 1 74.56278391006954 . . . . . . . . . . . bmse001329 5 11 . 2 3.883673654137288 . . . . . . . . . . . bmse001329 5 12 . 1 73.86647775682376 . . . . . . . . . . . bmse001329 5 12 . 2 3.81243034627682 . . . . . . . . . . . bmse001329 5 13 . 1 73.7504267312828 . . . . . . . . . . . bmse001329 5 13 . 2 3.5676456474741878 . . . . . . . . . . . bmse001329 5 14 . 1 72.88004403972556 . . . . . . . . . . . bmse001329 5 14 . 2 3.9348226956781365 . . . . . . . . . . . bmse001329 5 15 . 1 72.24176339925026 . . . . . . . . . . . bmse001329 5 15 . 2 3.5603386415397806 . . . . . . . . . . . bmse001329 5 16 . 1 71.08125314384061 . . . . . . . . . . . bmse001329 5 16 . 2 3.6772507364902918 . . . . . . . . . . . bmse001329 5 17 . 1 70.90717660552917 . . . . . . . . . . . bmse001329 5 17 . 2 3.5786061563757983 . . . . . . . . . . . bmse001329 5 18 . 1 70.26889596505387 . . . . . . . . . . . bmse001329 5 18 . 2 3.9403029501289417 . . . . . . . . . . . bmse001329 5 19 . 1 65.33672737956289 . . . . . . . . . . . bmse001329 5 19 . 2 3.6242749434658417 . . . . . . . . . . . bmse001329 5 20 . 1 65.33672737956289 . . . . . . . . . . . bmse001329 5 20 . 2 3.8526188789160583 . . . . . . . . . . . bmse001329 5 21 . 1 63.82806404753035 . . . . . . . . . . . bmse001329 5 21 . 2 3.7283997780311404 . . . . . . . . . . . bmse001329 5 22 . 1 62.72557930489119 . . . . . . . . . . . bmse001329 5 22 . 2 3.8051233403424134 . . . . . . . . . . . bmse001329 5 23 . 1 62.84163033043215 . . . . . . . . . . . bmse001329 5 23 . 2 3.945783204579747 . . . . . . . . . . . bmse001329 5 24 . 1 62.60952827935022 . . . . . . . . . . . bmse001329 5 24 . 2 3.861752636334067 . . . . . . . . . . . bmse001329 5 25 . 1 54.54398200425321 . . . . . . . . . . . bmse001329 5 25 . 2 3.832524612596439 . . . . . . . . . . . bmse001329 5 26 . 1 42.30737424380738 . . . . . . . . . . . bmse001329 5 26 . 2 1.7963789890551032 . . . . . . . . . . . bmse001329 5 27 . 1 42.30737424380738 . . . . . . . . . . . bmse001329 5 27 . 2 2.7484906659299346 . . . . . . . . . . . bmse001329 5 28 . 1 24.871607888783732 . . . . . . . . . . . bmse001329 5 28 . 2 2.0243927886950304 . . . . . . . . . . . bmse001329 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 bmse001329 _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 . . . . . . bmse001329 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 . . bmse001329 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 . . . bmse001329 6 2 . . . bmse001329 6 3 . . . bmse001329 6 4 . . . bmse001329 6 5 . . . bmse001329 6 6 . . . bmse001329 6 7 . . . bmse001329 6 8 . . . bmse001329 6 9 . . . bmse001329 6 10 . . . bmse001329 6 11 . . . bmse001329 6 12 . . . bmse001329 6 13 . . . bmse001329 6 14 . . . bmse001329 6 15 . . . bmse001329 6 16 . . . bmse001329 6 17 . . . bmse001329 6 18 . . . bmse001329 6 19 . . . bmse001329 6 20 . . . bmse001329 6 21 . . . bmse001329 6 22 . . . bmse001329 6 23 . . . bmse001329 6 24 . . . bmse001329 6 25 . . . bmse001329 6 26 . . . bmse001329 6 27 . . . bmse001329 6 28 . . . bmse001329 6 29 . . . bmse001329 6 30 . . . bmse001329 6 31 . . . bmse001329 6 32 . . . bmse001329 6 33 . . . bmse001329 6 34 . . . bmse001329 6 35 . . . bmse001329 6 36 . . . bmse001329 6 37 . . . bmse001329 6 38 . . . bmse001329 6 39 . . . bmse001329 6 40 . . . bmse001329 6 41 . . . bmse001329 6 42 . . . bmse001329 6 43 . . . bmse001329 6 44 . . . bmse001329 6 45 . . . bmse001329 6 46 . . . bmse001329 6 47 . . . bmse001329 6 48 . . . bmse001329 6 49 . . . bmse001329 6 50 . . . bmse001329 6 51 . . . bmse001329 6 52 . . . bmse001329 6 53 . . . bmse001329 6 54 . . . bmse001329 6 55 . . . bmse001329 6 56 . . . bmse001329 6 57 . . . bmse001329 6 58 . . . bmse001329 6 59 . . . bmse001329 6 60 . . . bmse001329 6 61 . . . bmse001329 6 62 . . . bmse001329 6 63 . . . bmse001329 6 64 . . . bmse001329 6 65 . . . bmse001329 6 66 . . . bmse001329 6 67 . . . bmse001329 6 68 . . . bmse001329 6 69 . . . bmse001329 6 70 . . . bmse001329 6 71 . . . bmse001329 6 72 . . . bmse001329 6 73 . . . bmse001329 6 74 . . . bmse001329 6 75 . . . bmse001329 6 76 . . . bmse001329 6 77 . . . bmse001329 6 78 . . . bmse001329 6 79 . . . bmse001329 6 80 . . . bmse001329 6 81 . . . bmse001329 6 82 . . . bmse001329 6 83 . . . bmse001329 6 84 . . . bmse001329 6 85 . . . bmse001329 6 86 . . . bmse001329 6 87 . . . bmse001329 6 88 . . . bmse001329 6 89 . . . bmse001329 6 90 . . . bmse001329 6 91 . . . bmse001329 6 92 . . . bmse001329 6 93 . . . bmse001329 6 94 . . . bmse001329 6 95 . . . bmse001329 6 96 . . . bmse001329 6 97 . . . bmse001329 6 98 . . . bmse001329 6 99 . . . bmse001329 6 100 . . . bmse001329 6 101 . . . bmse001329 6 102 . . . bmse001329 6 103 . . . bmse001329 6 104 . . . bmse001329 6 105 . . . bmse001329 6 106 . . . bmse001329 6 107 . . . bmse001329 6 108 . . . bmse001329 6 109 . . . bmse001329 6 110 . . . bmse001329 6 111 . . . bmse001329 6 112 . . . bmse001329 6 113 . . . bmse001329 6 114 . . . bmse001329 6 115 . . . bmse001329 6 116 . . . bmse001329 6 117 . . . bmse001329 6 118 . . . bmse001329 6 119 . . . bmse001329 6 120 . . . bmse001329 6 121 . . . bmse001329 6 122 . . . bmse001329 6 123 . . . bmse001329 6 124 . . . bmse001329 6 125 . . . bmse001329 6 126 . . . bmse001329 6 127 . . . bmse001329 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 . 0.07145599 . 'relative height' bmse001329 6 2 . 0.1273968 . 'relative height' bmse001329 6 3 . 0.1325855 . 'relative height' bmse001329 6 4 . 0.06493728 . 'relative height' bmse001329 6 5 . 0.06568121 . 'relative height' bmse001329 6 6 . 0.06137672 . 'relative height' bmse001329 6 7 . 0.07206077 . 'relative height' bmse001329 6 8 . 0.07949537 . 'relative height' bmse001329 6 9 . 0.1137906 . 'relative height' bmse001329 6 10 . 0.1172995 . 'relative height' bmse001329 6 11 . 0.02322224 . 'relative height' bmse001329 6 12 . 0.03376932 . 'relative height' bmse001329 6 13 . 0.02606373 . 'relative height' bmse001329 6 14 . 0.01505324 . 'relative height' bmse001329 6 15 . 0.03408097 . 'relative height' bmse001329 6 16 . 0.02930465 . 'relative height' bmse001329 6 17 . 0.01611304 . 'relative height' bmse001329 6 18 . 0.04190411 . 'relative height' bmse001329 6 19 . 0.04377117 . 'relative height' bmse001329 6 20 . 0.04276475 . 'relative height' bmse001329 6 21 . 0.09519459 . 'relative height' bmse001329 6 22 . 0.081856 . 'relative height' bmse001329 6 23 . 0.0484157 . 'relative height' bmse001329 6 24 . 0.03102655 . 'relative height' bmse001329 6 25 . 0.06960448 . 'relative height' bmse001329 6 26 . 0.03545873 . 'relative height' bmse001329 6 27 . 0.01085495 . 'relative height' bmse001329 6 28 . 0.07387095 . 'relative height' bmse001329 6 29 . 0.07785787 . 'relative height' bmse001329 6 30 . 0.06634446 . 'relative height' bmse001329 6 31 . 0.07101752 . 'relative height' bmse001329 6 32 . 0.09032146 . 'relative height' bmse001329 6 33 . 0.1127174 . 'relative height' bmse001329 6 34 . 0.0776215 . 'relative height' bmse001329 6 35 . 0.101173 . 'relative height' bmse001329 6 36 . 0.12675 . 'relative height' bmse001329 6 37 . 0.07079512 . 'relative height' bmse001329 6 38 . 0.0693597 . 'relative height' bmse001329 6 39 . 0.08427096 . 'relative height' bmse001329 6 40 . 0.07382684 . 'relative height' bmse001329 6 41 . 0.06094534 . 'relative height' bmse001329 6 42 . 0.05971596 . 'relative height' bmse001329 6 43 . 0.06051497 . 'relative height' bmse001329 6 44 . 0.06839045 . 'relative height' bmse001329 6 45 . 0.07089484 . 'relative height' bmse001329 6 46 . 0.009264042 . 'relative height' bmse001329 6 47 . 0.02685067 . 'relative height' bmse001329 6 48 . 0.03288638 . 'relative height' bmse001329 6 49 . 0.04128265 . 'relative height' bmse001329 6 50 . 0.04154656 . 'relative height' bmse001329 6 51 . 0.1181061 . 'relative height' bmse001329 6 52 . 0.111521 . 'relative height' bmse001329 6 53 . 0.06105901 . 'relative height' bmse001329 6 54 . 0.06863663 . 'relative height' bmse001329 6 55 . 0.08429777 . 'relative height' bmse001329 6 56 . 0.08647196 . 'relative height' bmse001329 6 57 . 0.06687548 . 'relative height' bmse001329 6 58 . 0.1521435 . 'relative height' bmse001329 6 59 . 0.1770834 . 'relative height' bmse001329 6 60 . 0.1591701 . 'relative height' bmse001329 6 61 . 0.1636332 . 'relative height' bmse001329 6 62 . 0.08723794 . 'relative height' bmse001329 6 63 . 0.04812895 . 'relative height' bmse001329 6 64 . 0.04330641 . 'relative height' bmse001329 6 65 . 0.05637648 . 'relative height' bmse001329 6 66 . 0.07764739 . 'relative height' bmse001329 6 67 . 0.08485288 . 'relative height' bmse001329 6 68 . 0.05807921 . 'relative height' bmse001329 6 69 . 0.02598939 . 'relative height' bmse001329 6 70 . 0.02562984 . 'relative height' bmse001329 6 71 . 0.02549106 . 'relative height' bmse001329 6 72 . 0.0552892 . 'relative height' bmse001329 6 73 . 0.03818328 . 'relative height' bmse001329 6 74 . 0.09237175 . 'relative height' bmse001329 6 75 . 0.07303396 . 'relative height' bmse001329 6 76 . 0.08538153 . 'relative height' bmse001329 6 77 . 0.05283433 . 'relative height' bmse001329 6 78 . 0.07143219 . 'relative height' bmse001329 6 79 . 0.07123246 . 'relative height' bmse001329 6 80 . 0.05243391 . 'relative height' bmse001329 6 81 . 0.05167426 . 'relative height' bmse001329 6 82 . 0.04610994 . 'relative height' bmse001329 6 83 . 0.08308283 . 'relative height' bmse001329 6 84 . 0.0727956 . 'relative height' bmse001329 6 85 . 0.2301871 . 'relative height' bmse001329 6 86 . 0.1847191 . 'relative height' bmse001329 6 87 . 0.2150087 . 'relative height' bmse001329 6 88 . 0.187548 . 'relative height' bmse001329 6 89 . 0.1874711 . 'relative height' bmse001329 6 90 . 0.1881301 . 'relative height' bmse001329 6 91 . 0.2087201 . 'relative height' bmse001329 6 92 . 0.1964999 . 'relative height' bmse001329 6 93 . 0.2235353 . 'relative height' bmse001329 6 94 . 0.1132825 . 'relative height' bmse001329 6 95 . 0.06765824 . 'relative height' bmse001329 6 96 . 0.06883789 . 'relative height' bmse001329 6 97 . 0.0636894 . 'relative height' bmse001329 6 98 . 0.06436531 . 'relative height' bmse001329 6 99 . 0.0434254 . 'relative height' bmse001329 6 100 . 0.03146667 . 'relative height' bmse001329 6 101 . 0.03074685 . 'relative height' bmse001329 6 102 . 0.03801732 . 'relative height' bmse001329 6 103 . 0.02719601 . 'relative height' bmse001329 6 104 . 0.0241397 . 'relative height' bmse001329 6 105 . 0.02312188 . 'relative height' bmse001329 6 106 . 0.0163531 . 'relative height' bmse001329 6 107 . 0.02582587 . 'relative height' bmse001329 6 108 . 0.03634063 . 'relative height' bmse001329 6 109 . 0.0391266 . 'relative height' bmse001329 6 110 . 0.02977459 . 'relative height' bmse001329 6 111 . 0.02257202 . 'relative height' bmse001329 6 112 . 0.04681034 . 'relative height' bmse001329 6 113 . 0.07108652 . 'relative height' bmse001329 6 114 . 0.07308723 . 'relative height' bmse001329 6 115 . 0.05748849 . 'relative height' bmse001329 6 116 . 0.04568407 . 'relative height' bmse001329 6 117 . 0.1078045 . 'relative height' bmse001329 6 118 . 0.1559907 . 'relative height' bmse001329 6 119 . 0.1200874 . 'relative height' bmse001329 6 120 . 0.06614468 . 'relative height' bmse001329 6 121 . 0.01334015 . 'relative height' bmse001329 6 122 . 1.074937 . 'relative height' bmse001329 6 123 . 0.07334217 . 'relative height' bmse001329 6 124 . 0.03966958 . 'relative height' bmse001329 6 125 . 0.08110155 . 'relative height' bmse001329 6 126 . 0.04770652 . 'relative height' bmse001329 6 127 . 0.0652528 . 'relative height' bmse001329 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 8.331431 . . . . . . . . . . . bmse001329 6 2 . 1 6.694454 . . . . . . . . . . . bmse001329 6 3 . 1 6.681343 . . . . . . . . . . . bmse001329 6 4 . 1 6.363334 . . . . . . . . . . . bmse001329 6 5 . 1 6.354266 . . . . . . . . . . . bmse001329 6 6 . 1 6.085943 . . . . . . . . . . . bmse001329 6 7 . 1 5.080134 . . . . . . . . . . . bmse001329 6 8 . 1 5.068372 . . . . . . . . . . . bmse001329 6 9 . 1 5.009442 . . . . . . . . . . . bmse001329 6 10 . 1 4.999649 . . . . . . . . . . . bmse001329 6 11 . 1 4.895985 . . . . . . . . . . . bmse001329 6 12 . 1 4.887651 . . . . . . . . . . . bmse001329 6 13 . 1 4.879538 . . . . . . . . . . . bmse001329 6 14 . 1 4.834765 . . . . . . . . . . . bmse001329 6 15 . 1 4.823664 . . . . . . . . . . . bmse001329 6 16 . 1 4.81671 . . . . . . . . . . . bmse001329 6 17 . 1 4.806194 . . . . . . . . . . . bmse001329 6 18 . 1 4.57178 . . . . . . . . . . . bmse001329 6 19 . 1 4.562026 . . . . . . . . . . . bmse001329 6 20 . 1 4.510849 . . . . . . . . . . . bmse001329 6 21 . 1 4.504787 . . . . . . . . . . . bmse001329 6 22 . 1 4.499691 . . . . . . . . . . . bmse001329 6 23 . 1 4.487978 . . . . . . . . . . . bmse001329 6 24 . 1 4.434528 . . . . . . . . . . . bmse001329 6 25 . 1 4.422951 . . . . . . . . . . . bmse001329 6 26 . 1 4.411755 . . . . . . . . . . . bmse001329 6 27 . 1 4.396574 . . . . . . . . . . . bmse001329 6 28 . 1 4.372437 . . . . . . . . . . . bmse001329 6 29 . 1 4.369757 . . . . . . . . . . . bmse001329 6 30 . 1 4.359239 . . . . . . . . . . . bmse001329 6 31 . 1 4.355604 . . . . . . . . . . . bmse001329 6 32 . 1 4.335218 . . . . . . . . . . . bmse001329 6 33 . 1 4.331289 . . . . . . . . . . . bmse001329 6 34 . 1 4.31458 . . . . . . . . . . . bmse001329 6 35 . 1 4.301185 . . . . . . . . . . . bmse001329 6 36 . 1 4.290357 . . . . . . . . . . . bmse001329 6 37 . 1 4.279105 . . . . . . . . . . . bmse001329 6 38 . 1 4.178335 . . . . . . . . . . . bmse001329 6 39 . 1 4.162673 . . . . . . . . . . . bmse001329 6 40 . 1 4.158444 . . . . . . . . . . . bmse001329 6 41 . 1 4.142695 . . . . . . . . . . . bmse001329 6 42 . 1 3.957936 . . . . . . . . . . . bmse001329 6 43 . 1 3.952665 . . . . . . . . . . . bmse001329 6 44 . 1 3.938355 . . . . . . . . . . . bmse001329 6 45 . 1 3.9331 . . . . . . . . . . . bmse001329 6 46 . 1 3.907765 . . . . . . . . . . . bmse001329 6 47 . 1 3.754832 . . . . . . . . . . . bmse001329 6 48 . 1 3.744349 . . . . . . . . . . . bmse001329 6 49 . 1 3.734132 . . . . . . . . . . . bmse001329 6 50 . 1 3.723765 . . . . . . . . . . . bmse001329 6 51 . 1 3.6868 . . . . . . . . . . . bmse001329 6 52 . 1 3.681909 . . . . . . . . . . . bmse001329 6 53 . 1 3.6674 . . . . . . . . . . . bmse001329 6 54 . 1 3.661175 . . . . . . . . . . . bmse001329 6 55 . 1 3.655625 . . . . . . . . . . . bmse001329 6 56 . 1 3.645155 . . . . . . . . . . . bmse001329 6 57 . 1 3.604479 . . . . . . . . . . . bmse001329 6 58 . 1 3.584249 . . . . . . . . . . . bmse001329 6 59 . 1 3.573461 . . . . . . . . . . . bmse001329 6 60 . 1 3.566879 . . . . . . . . . . . bmse001329 6 61 . 1 3.554015 . . . . . . . . . . . bmse001329 6 62 . 1 3.536359 . . . . . . . . . . . bmse001329 6 63 . 1 3.524888 . . . . . . . . . . . bmse001329 6 64 . 1 3.512329 . . . . . . . . . . . bmse001329 6 65 . 1 3.501694 . . . . . . . . . . . bmse001329 6 66 . 1 3.490573 . . . . . . . . . . . bmse001329 6 67 . 1 3.47994 . . . . . . . . . . . bmse001329 6 68 . 1 3.472215 . . . . . . . . . . . bmse001329 6 69 . 1 3.459787 . . . . . . . . . . . bmse001329 6 70 . 1 3.458742 . . . . . . . . . . . bmse001329 6 71 . 1 3.45768 . . . . . . . . . . . bmse001329 6 72 . 1 3.449818 . . . . . . . . . . . bmse001329 6 73 . 1 3.443874 . . . . . . . . . . . bmse001329 6 74 . 1 3.436898 . . . . . . . . . . . bmse001329 6 75 . 1 3.427207 . . . . . . . . . . . bmse001329 6 76 . 1 3.42442 . . . . . . . . . . . bmse001329 6 77 . 1 3.41964 . . . . . . . . . . . bmse001329 6 78 . 1 3.41547 . . . . . . . . . . . bmse001329 6 79 . 1 3.414864 . . . . . . . . . . . bmse001329 6 80 . 1 3.410803 . . . . . . . . . . . bmse001329 6 81 . 1 3.409914 . . . . . . . . . . . bmse001329 6 82 . 1 3.407936 . . . . . . . . . . . bmse001329 6 83 . 1 3.402 . . . . . . . . . . . bmse001329 6 84 . 1 3.399124 . . . . . . . . . . . bmse001329 6 85 . 1 3.344365 . . . . . . . . . . . bmse001329 6 86 . 1 3.3314 . . . . . . . . . . . bmse001329 6 87 . 1 3.319044 . . . . . . . . . . . bmse001329 6 88 . 1 3.306998 . . . . . . . . . . . bmse001329 6 89 . 1 3.305997 . . . . . . . . . . . bmse001329 6 90 . 1 3.304942 . . . . . . . . . . . bmse001329 6 91 . 1 3.299316 . . . . . . . . . . . bmse001329 6 92 . 1 3.284638 . . . . . . . . . . . bmse001329 6 93 . 1 3.266988 . . . . . . . . . . . bmse001329 6 94 . 1 3.2558 . . . . . . . . . . . bmse001329 6 95 . 1 3.216556 . . . . . . . . . . . bmse001329 6 96 . 1 3.210461 . . . . . . . . . . . bmse001329 6 97 . 1 3.198735 . . . . . . . . . . . bmse001329 6 98 . 1 3.192003 . . . . . . . . . . . bmse001329 6 99 . 1 3.186006 . . . . . . . . . . . bmse001329 6 100 . 1 3.178212 . . . . . . . . . . . bmse001329 6 101 . 1 3.170655 . . . . . . . . . . . bmse001329 6 102 . 1 3.164919 . . . . . . . . . . . bmse001329 6 103 . 1 3.159649 . . . . . . . . . . . bmse001329 6 104 . 1 3.152167 . . . . . . . . . . . bmse001329 6 105 . 1 3.14542 . . . . . . . . . . . bmse001329 6 106 . 1 2.969921 . . . . . . . . . . . bmse001329 6 107 . 1 2.960063 . . . . . . . . . . . bmse001329 6 108 . 1 2.953216 . . . . . . . . . . . bmse001329 6 109 . 1 2.944044 . . . . . . . . . . . bmse001329 6 110 . 1 2.937338 . . . . . . . . . . . bmse001329 6 111 . 1 2.927332 . . . . . . . . . . . bmse001329 6 112 . 1 2.763462 . . . . . . . . . . . bmse001329 6 113 . 1 2.754067 . . . . . . . . . . . bmse001329 6 114 . 1 2.739537 . . . . . . . . . . . bmse001329 6 115 . 1 2.730389 . . . . . . . . . . . bmse001329 6 116 . 1 2.512979 . . . . . . . . . . . bmse001329 6 117 . 1 2.509449 . . . . . . . . . . . bmse001329 6 118 . 1 2.505811 . . . . . . . . . . . bmse001329 6 119 . 1 2.502237 . . . . . . . . . . . bmse001329 6 120 . 1 2.498674 . . . . . . . . . . . bmse001329 6 121 . 1 1.916718 . . . . . . . . . . . bmse001329 6 122 . 1 1.892309 . . . . . . . . . . . bmse001329 6 123 . 1 1.874298 . . . . . . . . . . . bmse001329 6 124 . 1 1.38927 . . . . . . . . . . . bmse001329 6 125 . 1 1.365865 . . . . . . . . . . . bmse001329 6 126 . 1 1.342591 . . . . . . . . . . . bmse001329 6 127 . 1 1.233444 . . . . . . . . . . . bmse001329 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 bmse001329 _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 . . . . . . bmse001329 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 . . bmse001329 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 . . . bmse001329 7 2 . . . bmse001329 7 3 . . . bmse001329 7 4 . . . bmse001329 7 5 . . . bmse001329 7 6 . . . bmse001329 7 7 . . . bmse001329 7 8 . . . bmse001329 7 9 . . . bmse001329 7 10 . . . bmse001329 7 11 . . . bmse001329 7 12 . . . bmse001329 7 13 . . . bmse001329 7 14 . . . bmse001329 7 15 . . . bmse001329 7 16 . . . bmse001329 7 17 . . . bmse001329 7 18 . . . bmse001329 7 19 . . . bmse001329 7 20 . . . bmse001329 7 21 . . . bmse001329 7 22 . . . bmse001329 7 23 . . . bmse001329 7 24 . . . bmse001329 7 25 . . . bmse001329 7 26 . . . bmse001329 7 27 . . . bmse001329 7 28 . . . bmse001329 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 . 0.1896942 . 'relative height' bmse001329 7 2 . 0.1385673 . 'relative height' bmse001329 7 3 . 0.1635227 . 'relative height' bmse001329 7 4 . 0.173792 . 'relative height' bmse001329 7 5 . 0.1350979 . 'relative height' bmse001329 7 6 . 0.121701 . 'relative height' bmse001329 7 7 . 0.06654177 . 'relative height' bmse001329 7 8 . 0.07569104 . 'relative height' bmse001329 7 9 . 0.1066498 . 'relative height' bmse001329 7 10 . 0.1647261 . 'relative height' bmse001329 7 11 . 0.1555711 . 'relative height' bmse001329 7 12 . 0.1141954 . 'relative height' bmse001329 7 13 . 0.1149036 . 'relative height' bmse001329 7 14 . 0.1208352 . 'relative height' bmse001329 7 15 . 0.1489926 . 'relative height' bmse001329 7 16 . 0.0867142 . 'relative height' bmse001329 7 17 . 0.08987795 . 'relative height' bmse001329 7 18 . 0.1223368 . 'relative height' bmse001329 7 19 . 0.0843409 . 'relative height' bmse001329 7 20 . 0.2118857 . 'relative height' bmse001329 7 21 . 0.1453643 . 'relative height' bmse001329 7 22 . 0.116761 . 'relative height' bmse001329 7 23 . 0.1209585 . 'relative height' bmse001329 7 24 . 0.09421317 . 'relative height' bmse001329 7 25 . 0.2609558 . 'relative height' bmse001329 7 26 . 0.1499678 . 'relative height' bmse001329 7 27 . 0.09313944 . 'relative height' bmse001329 7 28 . 0.264835 . 'relative height' bmse001329 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 . 1 172.388779 . . . . . . . . . . . bmse001329 7 2 . 1 170.425262 . . . . . . . . . . . bmse001329 7 3 . 1 104.108101 . . . . . . . . . . . bmse001329 7 4 . 1 99.675705 . . . . . . . . . . . bmse001329 7 5 . 1 99.659599 . . . . . . . . . . . bmse001329 7 6 . 1 96.6483 . . . . . . . . . . . bmse001329 7 7 . 1 92.070282 . . . . . . . . . . . bmse001329 7 8 . 1 81.190224 . . . . . . . . . . . bmse001329 7 9 . 1 80.905785 . . . . . . . . . . . bmse001329 7 10 . 1 75.93866 . . . . . . . . . . . bmse001329 7 11 . 1 75.889915 . . . . . . . . . . . bmse001329 7 12 . 1 74.904251 . . . . . . . . . . . bmse001329 7 13 . 1 74.768158 . . . . . . . . . . . bmse001329 7 14 . 1 74.47831 . . . . . . . . . . . bmse001329 7 15 . 1 73.27816 . . . . . . . . . . . bmse001329 7 16 . 1 72.093384 . . . . . . . . . . . bmse001329 7 17 . 1 71.26545 . . . . . . . . . . . bmse001329 7 18 . 1 71.197868 . . . . . . . . . . . bmse001329 7 19 . 1 69.885857 . . . . . . . . . . . bmse001329 7 20 . 1 68.585434 . . . . . . . . . . . bmse001329 7 21 . 1 67.261292 . . . . . . . . . . . bmse001329 7 22 . 1 66.679802 . . . . . . . . . . . bmse001329 7 23 . 1 63.27816 . . . . . . . . . . . bmse001329 7 24 . 1 60.462605 . . . . . . . . . . . bmse001329 7 25 . 1 60.37841 . . . . . . . . . . . bmse001329 7 26 . 1 52.966965 . . . . . . . . . . . bmse001329 7 27 . 1 42.027096 . . . . . . . . . . . bmse001329 7 28 . 1 22.545595 . . . . . . . . . . . bmse001329 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 . . . . 7 172.388779 1 . 1 1 1 BMET001329 C7 . . . bmse001329 7 2 1 . . . . 22 170.425262 1 . 1 1 1 BMET001329 C22 . . . bmse001329 7 3 1 . . . . 21 104.108101 1 . 1 1 1 BMET001329 C21 . . . bmse001329 7 4 1 . . . . 23 99.675705 1 . 1 1 1 BMET001329 C23 . . . bmse001329 7 6 1 . . . . 3 96.6483 1 . 1 1 1 BMET001329 C3 . . . bmse001329 7 8 1 . . . . 18 81.190224 1 . 1 1 1 BMET001329 C18 . . . bmse001329 7 26 1 . . . . 13 52.966965 1 . 1 1 1 BMET001329 C13 . . . bmse001329 7 27 1 . . . . 2 42.027096 1 . 1 1 1 BMET001329 C2 . . . bmse001329 7 28 1 . . . . 1 22.545595 1 . 1 1 1 BMET001329 C1 . . . bmse001329 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 bmse001329 _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 . . . . . . bmse001329 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 . . bmse001329 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 . . . bmse001329 8 2 . . . bmse001329 8 3 . . . bmse001329 8 4 . . . bmse001329 8 5 . . . bmse001329 8 6 . . . bmse001329 8 7 . . . bmse001329 8 8 . . . bmse001329 8 9 . . . bmse001329 8 10 . . . bmse001329 8 11 . . . bmse001329 8 12 . . . bmse001329 8 13 . . . bmse001329 8 14 . . . bmse001329 8 15 . . . bmse001329 8 16 . . . bmse001329 8 17 . . . bmse001329 8 18 . . . bmse001329 8 19 . . . bmse001329 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 . 10.95889 . 'relative height' bmse001329 8 2 . 7.519348 . 'relative height' bmse001329 8 3 . 4.74196 . 'relative height' bmse001329 8 4 . 5.014461 . 'relative height' bmse001329 8 5 . 6.421386 . 'relative height' bmse001329 8 6 . 11.64583 . 'relative height' bmse001329 8 7 . 10.85861 . 'relative height' bmse001329 8 8 . 7.135525 . 'relative height' bmse001329 8 9 . 7.34489 . 'relative height' bmse001329 8 10 . 7.713347 . 'relative height' bmse001329 8 11 . 9.450174 . 'relative height' bmse001329 8 12 . 5.351138 . 'relative height' bmse001329 8 13 . 5.973576 . 'relative height' bmse001329 8 14 . 8.765566 . 'relative height' bmse001329 8 15 . 5.475103 . 'relative height' bmse001329 8 16 . 15.0 . 'relative height' bmse001329 8 17 . 9.242187 . 'relative height' bmse001329 8 18 . 8.654529 . 'relative height' bmse001329 8 19 . 9.552051 . 'relative height' bmse001329 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 . 1 103.848274 . . . . . . . . . . . bmse001329 8 2 . 1 96.387703 . . . . . . . . . . . bmse001329 8 3 . 1 91.810127 . . . . . . . . . . . bmse001329 8 4 . 1 80.929047 . . . . . . . . . . . bmse001329 8 5 . 1 80.645653 . . . . . . . . . . . bmse001329 8 6 . 1 75.678467 . . . . . . . . . . . bmse001329 8 7 . 1 75.630241 . . . . . . . . . . . bmse001329 8 8 . 1 74.644005 . . . . . . . . . . . bmse001329 8 9 . 1 74.50824 . . . . . . . . . . . bmse001329 8 10 . 1 74.218742 . . . . . . . . . . . bmse001329 8 11 . 1 73.018326 . . . . . . . . . . . bmse001329 8 12 . 1 71.833351 . . . . . . . . . . . bmse001329 8 13 . 1 71.005341 . . . . . . . . . . . bmse001329 8 14 . 1 70.937225 . . . . . . . . . . . bmse001329 8 15 . 1 69.626015 . . . . . . . . . . . bmse001329 8 16 . 1 68.32502 . . . . . . . . . . . bmse001329 8 17 . 1 67.001755 . . . . . . . . . . . bmse001329 8 18 . 1 66.419922 . . . . . . . . . . . bmse001329 8 19 . 1 52.707397 . . . . . . . . . . . bmse001329 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 bmse001329 _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 . . . . . . bmse001329 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 . . bmse001329 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 . . . bmse001329 9 2 . . . bmse001329 9 3 . . . bmse001329 9 4 . . . bmse001329 9 5 . . . bmse001329 9 6 . . . bmse001329 9 7 . . . bmse001329 9 8 . . . bmse001329 9 9 . . . bmse001329 9 10 . . . bmse001329 9 11 . . . bmse001329 9 12 . . . bmse001329 9 13 . . . bmse001329 9 14 . . . bmse001329 9 15 . . . bmse001329 9 16 . . . bmse001329 9 17 . . . bmse001329 9 18 . . . bmse001329 9 19 . . . bmse001329 9 20 . . . bmse001329 9 21 . . . bmse001329 9 22 . . . bmse001329 9 23 . . . bmse001329 9 24 . . . bmse001329 9 25 . . . bmse001329 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 . 5.519805 . 'relative height' bmse001329 9 2 . 3.807475 . 'relative height' bmse001329 9 3 . 2.488111 . 'relative height' bmse001329 9 4 . 2.545965 . 'relative height' bmse001329 9 5 . 3.443329 . 'relative height' bmse001329 9 6 . 5.493601 . 'relative height' bmse001329 9 7 . 4.958809 . 'relative height' bmse001329 9 8 . 3.606227 . 'relative height' bmse001329 9 9 . 3.804647 . 'relative height' bmse001329 9 10 . 3.968723 . 'relative height' bmse001329 9 11 . 4.674286 . 'relative height' bmse001329 9 12 . 2.7547 . 'relative height' bmse001329 9 13 . 2.988896 . 'relative height' bmse001329 9 14 . 3.94699 . 'relative height' bmse001329 9 15 . 2.92851 . 'relative height' bmse001329 9 16 . 6.739964 . 'relative height' bmse001329 9 17 . 4.416033 . 'relative height' bmse001329 9 18 . 4.01169 . 'relative height' bmse001329 9 19 . -0.2943028 . 'relative height' bmse001329 9 20 . -4.966804 . 'relative height' bmse001329 9 21 . -3.771022 . 'relative height' bmse001329 9 22 . -10.73995 . 'relative height' bmse001329 9 23 . 4.578748 . 'relative height' bmse001329 9 24 . -3.61688 . 'relative height' bmse001329 9 25 . 15.0 . 'relative height' bmse001329 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 . 1 103.853523 . . . . . . . . . . . bmse001329 9 2 . 1 96.392578 . . . . . . . . . . . bmse001329 9 3 . 1 91.814896 . . . . . . . . . . . bmse001329 9 4 . 1 80.932838 . . . . . . . . . . . bmse001329 9 5 . 1 80.649727 . . . . . . . . . . . bmse001329 9 6 . 1 75.682037 . . . . . . . . . . . bmse001329 9 7 . 1 75.633751 . . . . . . . . . . . bmse001329 9 8 . 1 74.648125 . . . . . . . . . . . bmse001329 9 9 . 1 74.512596 . . . . . . . . . . . bmse001329 9 10 . 1 74.223015 . . . . . . . . . . . bmse001329 9 11 . 1 73.0224 . . . . . . . . . . . bmse001329 9 12 . 1 71.836922 . . . . . . . . . . . bmse001329 9 13 . 1 71.009277 . . . . . . . . . . . bmse001329 9 14 . 1 70.939537 . . . . . . . . . . . bmse001329 9 15 . 1 69.629494 . . . . . . . . . . . bmse001329 9 16 . 1 68.329514 . . . . . . . . . . . bmse001329 9 17 . 1 67.005333 . . . . . . . . . . . bmse001329 9 18 . 1 66.422104 . . . . . . . . . . . bmse001329 9 19 . 1 65.272148 . . . . . . . . . . . bmse001329 9 20 . 1 63.020359 . . . . . . . . . . . bmse001329 9 21 . 1 60.206234 . . . . . . . . . . . bmse001329 9 22 . 1 60.12162 . . . . . . . . . . . bmse001329 9 23 . 1 52.710289 . . . . . . . . . . . bmse001329 9 24 . 1 41.766022 . . . . . . . . . . . bmse001329 9 25 . 1 22.288734 . . . . . . . . . . . bmse001329 9 stop_ save_