data_bmse001332 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001332 _Entry.Title ; LNnT ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2019-10-01 _Entry.Accession_date 2019-10-01 _Entry.Last_release_date 2019-10-01 _Entry.Original_release_date 2019-10-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI 10.12018/BMSE001332 _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 bmse001332 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. . . . bmse001332 2 Paulo Cobra P. F. . . bmse001332 3 John Markley J. L. . . bmse001332 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 bmse001332 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 bmse001332 spectral_peak_list 10 bmse001332 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 52 bmse001332 '1H chemical shifts' 62 bmse001332 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-10-01 . original BMRB . bmse001332 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 bmse001332_nom.svg SVG bmse001332_nom.svg . . 'molecule image with all atom labels' bmse001332 2 bmse001332.svg SVG bmse001332.svg . . 'molecule image' bmse001332 3 bmse001332.sdf SDF bmse001332.sdf . . 'molecule structure file' bmse001332 4 bmse001332.png PNG bmse001332.png . . 'molecule image' bmse001332 5 bmse001332.mol MOL bmse001332.mol . . 'molecule structure file' bmse001332 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse001332 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.12018/BMSE001332 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; LNnT ; _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. . . . bmse001332 1 2 Paulo Cobra P. F. . . bmse001332 1 3 John Markley J. L. . . bmse001332 1 stop_ save_ save_citation_pubmed _Citation.Sf_category citations _Citation.Sf_framecode citation_pubmed _Citation.Entry_ID bmse001332 _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. . . bmse001332 2 2 Tanya Barrett T. . . . bmse001332 2 3 Dennis Benson D. A. . . bmse001332 2 4 Stephen Bryant S. H. . . bmse001332 2 5 Kathi Canese K. . . . bmse001332 2 6 Vyacheslav Chetvenin V. . . . bmse001332 2 7 Deanna Church D. M. . . bmse001332 2 8 Michael DiCuccio M. . . . bmse001332 2 9 Ron Edgar R. . . . bmse001332 2 10 Scott Federhen S. . . . bmse001332 2 11 Lewis Geer L. Y. . . bmse001332 2 12 Yuri Kapustin Y. . . . bmse001332 2 13 Oleg Khovayko O. . . . bmse001332 2 14 David Landsman D. . . . bmse001332 2 15 David Lipman D. J. . . bmse001332 2 16 Thomas Madden T. L. . . bmse001332 2 17 Donna Maglott D. R. . . bmse001332 2 18 James Ostell J. . . . bmse001332 2 19 Vadim Miller V. . . . bmse001332 2 20 Kim Pruitt K. D. . . bmse001332 2 21 Gregory Schuler G. D. . . bmse001332 2 22 Edwin Sequeira E. . . . bmse001332 2 23 Steven Sherry S. T. . . bmse001332 2 24 Karl Sirotkin K. . . . bmse001332 2 25 Alexandre Souvorov A. . . . bmse001332 2 26 Grigory Starchenko G. . . . bmse001332 2 27 Roman Tatusov R. L. . . bmse001332 2 28 Tatiana Tatusova T. A. . . bmse001332 2 29 Lukas Wagner L. . . . bmse001332 2 30 Eugene Yaschenko E. . . . bmse001332 2 stop_ save_ save_citation_alatis _Citation.Sf_category citations _Citation.Sf_framecode citation_alatis _Citation.Entry_ID bmse001332 _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. . . . bmse001332 3 2 William Westler W. M. . . bmse001332 3 3 John Markley J. L. . . bmse001332 3 4 Hamid Eghbalnia H. R. . . bmse001332 3 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001332 _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 . bmse001332 4 2 M. Jofre M. F. . . bmse001332 4 3 James Ellinger J. J. . . bmse001332 4 4 William Westler W. M. . . bmse001332 4 5 John Markley J. L. . . bmse001332 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001332 _Assembly.ID 1 _Assembly.Name LNnT _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 LNnT 1 $entity_1 . . yes native no no . . . bmse001332 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 BMET001332 . C1 C . . . . . . . . . bmse001332 1 2 1 1 1 1 BMET001332 . C2 C . . . . . . . . . bmse001332 1 3 1 1 1 1 BMET001332 . C3 C . . . . . . . . . bmse001332 1 4 1 1 1 1 BMET001332 . C4 C . . . . . . . . . bmse001332 1 5 1 1 1 1 BMET001332 . C5 C . . . . . . . . . bmse001332 1 6 1 1 1 1 BMET001332 . C6 C . . . . . . . . . bmse001332 1 7 1 1 1 1 BMET001332 . C7 C . . . . . . . . . bmse001332 1 8 1 1 1 1 BMET001332 . C8 C . . . . . . . . . bmse001332 1 9 1 1 1 1 BMET001332 . C9 C . . . . . . . . . bmse001332 1 10 1 1 1 1 BMET001332 . C10 C . . . . . . . . . bmse001332 1 11 1 1 1 1 BMET001332 . C11 C . . . . . . . . . bmse001332 1 12 1 1 1 1 BMET001332 . C12 C . . . . . . . . . bmse001332 1 13 1 1 1 1 BMET001332 . C13 C . . . . . . . . . bmse001332 1 14 1 1 1 1 BMET001332 . C14 C . . . . . . . . . bmse001332 1 15 1 1 1 1 BMET001332 . C15 C . . . . . . . . . bmse001332 1 16 1 1 1 1 BMET001332 . C16 C . . . . . . . . . bmse001332 1 17 1 1 1 1 BMET001332 . C17 C . . . . . . . . . bmse001332 1 18 1 1 1 1 BMET001332 . C18 C . . . . . . . . . bmse001332 1 19 1 1 1 1 BMET001332 . C19 C . . . . . . . . . bmse001332 1 20 1 1 1 1 BMET001332 . C20 C . . . . . . . . . bmse001332 1 21 1 1 1 1 BMET001332 . C21 C . . . . . . . . . bmse001332 1 22 1 1 1 1 BMET001332 . C22 C . . . . . . . . . bmse001332 1 23 1 1 1 1 BMET001332 . C23 C . . . . . . . . . bmse001332 1 24 1 1 1 1 BMET001332 . C24 C . . . . . . . . . bmse001332 1 25 1 1 1 1 BMET001332 . C25 C . . . . . . . . . bmse001332 1 26 1 1 1 1 BMET001332 . C26 C . . . . . . . . . bmse001332 1 27 1 1 1 1 BMET001332 . N27 N . . . . . . . . . bmse001332 1 28 1 1 1 1 BMET001332 . O28 O . . . . . . . . . bmse001332 1 29 1 1 1 1 BMET001332 . O29 O . . . . . . . . . bmse001332 1 30 1 1 1 1 BMET001332 . O30 O . . . . . . . . . bmse001332 1 31 1 1 1 1 BMET001332 . O31 O . . . . . . . . . bmse001332 1 32 1 1 1 1 BMET001332 . O32 O . . . . . . . . . bmse001332 1 33 1 1 1 1 BMET001332 . O33 O . . . . . . . . . bmse001332 1 34 1 1 1 1 BMET001332 . O34 O . . . . . . . . . bmse001332 1 35 1 1 1 1 BMET001332 . O35 O . . . . . . . . . bmse001332 1 36 1 1 1 1 BMET001332 . O36 O . . . . . . . . . bmse001332 1 37 1 1 1 1 BMET001332 . O37 O . . . . . . . . . bmse001332 1 38 1 1 1 1 BMET001332 . O38 O . . . . . . . . . bmse001332 1 39 1 1 1 1 BMET001332 . O39 O . . . . . . . . . bmse001332 1 40 1 1 1 1 BMET001332 . O40 O . . . . . . . . . bmse001332 1 41 1 1 1 1 BMET001332 . O41 O . . . . . . . . . bmse001332 1 42 1 1 1 1 BMET001332 . O42 O . . . . . . . . . bmse001332 1 43 1 1 1 1 BMET001332 . O43 O . . . . . . . . . bmse001332 1 44 1 1 1 1 BMET001332 . O44 O . . . . . . . . . bmse001332 1 45 1 1 1 1 BMET001332 . O45 O . . . . . . . . . bmse001332 1 46 1 1 1 1 BMET001332 . O46 O . . . . . . . . . bmse001332 1 47 1 1 1 1 BMET001332 . O47 O . . . . . . . . . bmse001332 1 48 1 1 1 1 BMET001332 . O48 O . . . . . . . . . bmse001332 1 49 1 1 1 1 BMET001332 . H49 H . . . . . . . . . bmse001332 1 50 1 1 1 1 BMET001332 . H50 H . . . . . . . . . bmse001332 1 51 1 1 1 1 BMET001332 . H51 H . . . . . . . . . bmse001332 1 52 1 1 1 1 BMET001332 . H52 H . . . . . . . . . bmse001332 1 53 1 1 1 1 BMET001332 . H53 H . . . . . . . . . bmse001332 1 54 1 1 1 1 BMET001332 . H54 H . . . . . . . . . bmse001332 1 55 1 1 1 1 BMET001332 . H55 H . . . . . . . . . bmse001332 1 56 1 1 1 1 BMET001332 . H56 H . . . . . . . . . bmse001332 1 57 1 1 1 1 BMET001332 . H57 H . . . . . . . . . bmse001332 1 58 1 1 1 1 BMET001332 . H58 H . . . . . . . . . bmse001332 1 59 1 1 1 1 BMET001332 . H59 H . . . . . . . . . bmse001332 1 60 1 1 1 1 BMET001332 . H60 H . . . . . . . . . bmse001332 1 61 1 1 1 1 BMET001332 . H61 H . . . . . . . . . bmse001332 1 62 1 1 1 1 BMET001332 . H62 H . . . . . . . . . bmse001332 1 63 1 1 1 1 BMET001332 . H63 H . . . . . . . . . bmse001332 1 64 1 1 1 1 BMET001332 . H64 H . . . . . . . . . bmse001332 1 65 1 1 1 1 BMET001332 . H65 H . . . . . . . . . bmse001332 1 66 1 1 1 1 BMET001332 . H66 H . . . . . . . . . bmse001332 1 67 1 1 1 1 BMET001332 . H67 H . . . . . . . . . bmse001332 1 68 1 1 1 1 BMET001332 . H68 H . . . . . . . . . bmse001332 1 69 1 1 1 1 BMET001332 . H69 H . . . . . . . . . bmse001332 1 70 1 1 1 1 BMET001332 . H70 H . . . . . . . . . bmse001332 1 71 1 1 1 1 BMET001332 . H71 H . . . . . . . . . bmse001332 1 72 1 1 1 1 BMET001332 . H72 H . . . . . . . . . bmse001332 1 73 1 1 1 1 BMET001332 . H73 H . . . . . . . . . bmse001332 1 74 1 1 1 1 BMET001332 . H74 H . . . . . . . . . bmse001332 1 75 1 1 1 1 BMET001332 . H75 H . . . . . . . . . bmse001332 1 76 1 1 1 1 BMET001332 . H76 H . . . . . . . . . bmse001332 1 77 1 1 1 1 BMET001332 . H77 H . . . . . . . . . bmse001332 1 78 1 1 1 1 BMET001332 . H78 H . . . . . . . . . bmse001332 1 79 1 1 1 1 BMET001332 . H79 H . . . . . . . . . bmse001332 1 80 1 1 1 1 BMET001332 . H80 H . . . . . . . . . bmse001332 1 81 1 1 1 1 BMET001332 . H81 H . . . . . . . . . bmse001332 1 82 1 1 1 1 BMET001332 . H82 H . . . . . . . . . bmse001332 1 83 1 1 1 1 BMET001332 . H83 H . . . . . . . . . bmse001332 1 84 1 1 1 1 BMET001332 . H84 H . . . . . . . . . bmse001332 1 85 1 1 1 1 BMET001332 . H85 H . . . . . . . . . bmse001332 1 86 1 1 1 1 BMET001332 . H86 H . . . . . . . . . bmse001332 1 87 1 1 1 1 BMET001332 . H87 H . . . . . . . . . bmse001332 1 88 1 1 1 1 BMET001332 . H88 H . . . . . . . . . bmse001332 1 89 1 1 1 1 BMET001332 . H89 H . . . . . . . . . bmse001332 1 90 1 1 1 1 BMET001332 . H90 H . . . . . . . . . bmse001332 1 91 1 1 1 1 BMET001332 . H91 H . . . . . . . . . bmse001332 1 92 1 1 1 1 BMET001332 . H92 H . . . . . . . . . bmse001332 1 93 1 1 1 1 BMET001332 . H93 H . . . . . . . . . bmse001332 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001332 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LNnT _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 BMET001332 _Entity.Nonpolymer_comp_label $LNnT _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 707.6296 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001332 $LNnT bmse001332 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 bmse001332 _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 . . . . . . . . . . . . . bmse001332 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 bmse001332 _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' . . . . . . . . . . . . . . . . bmse001332 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_LNnT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode LNnT _Chem_comp.Entry_ID bmse001332 _Chem_comp.ID BMET001332 _Chem_comp.Provenance BMRB _Chem_comp.Name LNnT _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001332 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2019-10-01 _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all 93 _Chem_comp.Number_atoms_nh 48 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C26H45NO21 _Chem_comp.Formula_weight 707.6296 _Chem_comp.Formula_mono_iso_wt_nat 707.248407465 _Chem_comp.Formula_mono_iso_wt_13C 733.335633253 _Chem_comp.Formula_mono_iso_wt_15N 708.245442358 _Chem_comp.Formula_mono_iso_wt_13C_15N 734.332668146 _Chem_comp.Image_file_name bmse001332.svg _Chem_comp.Image_file_format SVG _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse001332.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 OL05765 _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 LNnT name bmse001332 BMET001332 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O ; SMILES RDKit 2017.09.3 bmse001332 BMET001332 ; CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O ; SMILES_CANONICAL RDKit 2017.09.3 bmse001332 BMET001332 ; CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O ; SMILES_ISOMERIC RDKit 2017.09.3 bmse001332 BMET001332 IEQCXFNWPAHHQR-ZORDJYFOSA-N InChI_KEY OpenBabel 2.3.2 bmse001332 BMET001332 ; InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+/m1/s1 ; InChI ALATIS na bmse001332 BMET001332 ; OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C ; SMILES OpenBabel 2.3.2 bmse001332 BMET001332 ; OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C ; SMILES_CANONICAL OpenBabel 2.3.2 bmse001332 BMET001332 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 . bmse001332 BMET001332 C2 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 2 . bmse001332 BMET001332 C3 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 3 . bmse001332 BMET001332 C4 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 4 . bmse001332 BMET001332 C5 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 5 . bmse001332 BMET001332 C6 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 6 . bmse001332 BMET001332 C7 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 7 . bmse001332 BMET001332 C8 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 8 . bmse001332 BMET001332 C9 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 9 . bmse001332 BMET001332 C10 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 10 . bmse001332 BMET001332 C11 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 11 . bmse001332 BMET001332 C12 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 12 . bmse001332 BMET001332 C13 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 13 . bmse001332 BMET001332 C14 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 14 . bmse001332 BMET001332 C15 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 15 . bmse001332 BMET001332 C16 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 16 . bmse001332 BMET001332 C17 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 17 . bmse001332 BMET001332 C18 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 18 . bmse001332 BMET001332 C19 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 19 . bmse001332 BMET001332 C20 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 20 . bmse001332 BMET001332 C21 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 21 . bmse001332 BMET001332 C22 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 22 . bmse001332 BMET001332 C23 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 23 . bmse001332 BMET001332 C24 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 24 . bmse001332 BMET001332 C25 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 25 . bmse001332 BMET001332 C26 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 26 . bmse001332 BMET001332 N27 . . . . N . . N 0 . . . . no . . . . . . . . . . . . . . 27 . bmse001332 BMET001332 O28 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 28 . bmse001332 BMET001332 O29 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 29 . bmse001332 BMET001332 O30 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 30 . bmse001332 BMET001332 O31 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 31 . bmse001332 BMET001332 O32 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 32 . bmse001332 BMET001332 O33 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 33 . bmse001332 BMET001332 O34 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 34 . bmse001332 BMET001332 O35 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 35 . bmse001332 BMET001332 O36 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 36 . bmse001332 BMET001332 O37 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 37 . bmse001332 BMET001332 O38 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 38 . bmse001332 BMET001332 O39 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 39 . bmse001332 BMET001332 O40 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 40 . bmse001332 BMET001332 O41 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 41 . bmse001332 BMET001332 O42 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 42 . bmse001332 BMET001332 O43 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 43 . bmse001332 BMET001332 O44 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 44 . bmse001332 BMET001332 O45 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 45 . bmse001332 BMET001332 O46 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 46 . bmse001332 BMET001332 O47 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 47 . bmse001332 BMET001332 O48 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 48 . bmse001332 BMET001332 H49 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 49 . bmse001332 BMET001332 H50 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 50 . bmse001332 BMET001332 H51 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 51 . bmse001332 BMET001332 H52 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 52 . bmse001332 BMET001332 H53 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 53 . bmse001332 BMET001332 H54 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 54 . bmse001332 BMET001332 H55 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 55 . bmse001332 BMET001332 H56 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 56 . bmse001332 BMET001332 H57 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 57 . bmse001332 BMET001332 H58 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 58 . bmse001332 BMET001332 H59 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 59 . bmse001332 BMET001332 H60 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 60 . bmse001332 BMET001332 H61 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 61 . bmse001332 BMET001332 H62 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 62 . bmse001332 BMET001332 H63 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 63 . bmse001332 BMET001332 H64 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 64 . bmse001332 BMET001332 H65 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 65 . bmse001332 BMET001332 H66 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 66 . bmse001332 BMET001332 H67 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 67 . bmse001332 BMET001332 H68 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 68 . bmse001332 BMET001332 H69 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 69 . bmse001332 BMET001332 H70 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 70 . bmse001332 BMET001332 H71 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 71 . bmse001332 BMET001332 H72 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 72 . bmse001332 BMET001332 H73 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 73 . bmse001332 BMET001332 H74 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 74 . bmse001332 BMET001332 H75 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 75 . bmse001332 BMET001332 H76 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 76 . bmse001332 BMET001332 H77 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 77 . bmse001332 BMET001332 H78 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 78 . bmse001332 BMET001332 H79 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 79 . bmse001332 BMET001332 H80 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 80 . bmse001332 BMET001332 H81 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 81 . bmse001332 BMET001332 H82 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 82 . bmse001332 BMET001332 H83 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 83 . bmse001332 BMET001332 H84 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 84 . bmse001332 BMET001332 H85 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 85 . bmse001332 BMET001332 H86 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 86 . bmse001332 BMET001332 H87 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 87 . bmse001332 BMET001332 H88 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 88 . bmse001332 BMET001332 H89 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 89 . bmse001332 BMET001332 H90 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 90 . bmse001332 BMET001332 H91 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 91 . bmse001332 BMET001332 H92 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 92 . bmse001332 BMET001332 H93 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 93 . bmse001332 BMET001332 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 H49 no N 1 . bmse001332 BMET001332 2 covalent SING C1 H50 no N 2 . bmse001332 BMET001332 3 covalent SING C1 H51 no N 3 . bmse001332 BMET001332 4 covalent SING C2 H52 no N 4 . bmse001332 BMET001332 5 covalent SING C2 H53 no N 5 . bmse001332 BMET001332 6 covalent SING C3 H54 no N 6 . bmse001332 BMET001332 7 covalent SING C3 H55 no N 7 . bmse001332 BMET001332 8 covalent SING C4 H56 no N 8 . bmse001332 BMET001332 9 covalent SING C4 H57 no N 9 . bmse001332 BMET001332 10 covalent SING C5 H58 no N 10 . bmse001332 BMET001332 11 covalent SING C5 H59 no N 11 . bmse001332 BMET001332 12 covalent SING C6 C1 no N 12 . bmse001332 BMET001332 13 covalent SING C7 C2 no N 13 . bmse001332 BMET001332 14 covalent SING C7 H60 no N 14 . bmse001332 BMET001332 15 covalent SING C8 C3 no N 15 . bmse001332 BMET001332 16 covalent SING C8 H61 no N 16 . bmse001332 BMET001332 17 covalent SING C9 C4 no N 17 . bmse001332 BMET001332 18 covalent SING C9 H62 no N 18 . bmse001332 BMET001332 19 covalent SING C10 C5 no N 19 . bmse001332 BMET001332 20 covalent SING C10 H63 no N 20 . bmse001332 BMET001332 21 covalent SING C11 C14 no N 21 . bmse001332 BMET001332 22 covalent SING C11 C24 no N 22 . bmse001332 BMET001332 23 covalent SING C11 H64 no N 23 . bmse001332 BMET001332 24 covalent SING C12 C7 no N 24 . bmse001332 BMET001332 25 covalent SING C12 H65 no N 25 . bmse001332 BMET001332 26 covalent SING C13 C8 no N 26 . bmse001332 BMET001332 27 covalent SING C13 H66 no N 27 . bmse001332 BMET001332 28 covalent SING C14 H67 no N 28 . bmse001332 BMET001332 29 covalent SING C15 C12 no N 29 . bmse001332 BMET001332 30 covalent SING C15 H68 no N 30 . bmse001332 BMET001332 31 covalent SING C16 C17 no N 31 . bmse001332 BMET001332 32 covalent SING C16 H69 no N 32 . bmse001332 BMET001332 33 covalent SING C17 C23 no N 33 . bmse001332 BMET001332 34 covalent SING C17 H70 no N 34 . bmse001332 BMET001332 35 covalent SING C18 C15 no N 35 . bmse001332 BMET001332 36 covalent SING C18 H71 no N 36 . bmse001332 BMET001332 37 covalent SING C19 C26 no N 37 . bmse001332 BMET001332 38 covalent SING C19 H72 no N 38 . bmse001332 BMET001332 39 covalent SING C20 C10 no N 39 . bmse001332 BMET001332 40 covalent SING C20 C14 no N 40 . bmse001332 BMET001332 41 covalent SING C20 H73 no N 41 . bmse001332 BMET001332 42 covalent SING C21 C9 no N 42 . bmse001332 BMET001332 43 covalent SING C21 C16 no N 43 . bmse001332 BMET001332 44 covalent SING C21 H74 no N 44 . bmse001332 BMET001332 45 covalent SING C22 C13 no N 45 . bmse001332 BMET001332 46 covalent SING C22 C19 no N 46 . bmse001332 BMET001332 47 covalent SING C22 H75 no N 47 . bmse001332 BMET001332 48 covalent SING C23 H76 no N 48 . bmse001332 BMET001332 49 covalent SING C24 H77 no N 49 . bmse001332 BMET001332 50 covalent SING C25 C18 no N 50 . bmse001332 BMET001332 51 covalent SING C25 H78 no N 51 . bmse001332 BMET001332 52 covalent SING C26 H79 no N 52 . bmse001332 BMET001332 53 amide SING N27 C6 no N 53 . bmse001332 BMET001332 54 covalent SING N27 C11 no N 54 . bmse001332 BMET001332 55 covalent SING N27 H80 no N 55 . bmse001332 BMET001332 56 covalent SING O28 C2 no N 56 . bmse001332 BMET001332 57 covalent SING O28 H81 no N 57 . bmse001332 BMET001332 58 covalent SING O29 C3 no N 58 . bmse001332 BMET001332 59 covalent SING O29 H82 no N 59 . bmse001332 BMET001332 60 covalent SING O30 C4 no N 60 . bmse001332 BMET001332 61 covalent SING O30 H83 no N 61 . bmse001332 BMET001332 62 covalent SING O31 C5 no N 62 . bmse001332 BMET001332 63 covalent SING O31 H84 no N 63 . bmse001332 BMET001332 64 carbonyl DOUB O32 C6 no N 64 . bmse001332 BMET001332 65 covalent SING O33 C12 no N 65 . bmse001332 BMET001332 66 covalent SING O33 H85 no N 66 . bmse001332 BMET001332 67 covalent SING O34 C13 no N 67 . bmse001332 BMET001332 68 covalent SING O34 H86 no N 68 . bmse001332 BMET001332 69 covalent SING O35 C14 no N 69 . bmse001332 BMET001332 70 covalent SING O35 H87 no N 70 . bmse001332 BMET001332 71 covalent SING O36 C15 no N 71 . bmse001332 BMET001332 72 covalent SING O36 H88 no N 72 . bmse001332 BMET001332 73 covalent SING O37 C16 no N 73 . bmse001332 BMET001332 74 covalent SING O37 H89 no N 74 . bmse001332 BMET001332 75 covalent SING O38 C17 no N 75 . bmse001332 BMET001332 76 covalent SING O38 H90 no N 76 . bmse001332 BMET001332 77 covalent SING O39 C18 no N 77 . bmse001332 BMET001332 78 covalent SING O39 H91 no N 78 . bmse001332 BMET001332 79 covalent SING O40 C19 no N 79 . bmse001332 BMET001332 80 covalent SING O40 H92 no N 80 . bmse001332 BMET001332 81 covalent SING O41 C23 no N 81 . bmse001332 BMET001332 82 covalent SING O41 H93 no N 82 . bmse001332 BMET001332 83 covalent SING O42 C9 no N 83 . bmse001332 BMET001332 84 covalent SING O42 C23 no N 84 . bmse001332 BMET001332 85 covalent SING O43 C7 no N 85 . bmse001332 BMET001332 86 covalent SING O43 C25 no N 86 . bmse001332 BMET001332 87 covalent SING O44 C8 no N 87 . bmse001332 BMET001332 88 covalent SING O44 C26 no N 88 . bmse001332 BMET001332 89 covalent SING O45 C10 no N 89 . bmse001332 BMET001332 90 covalent SING O45 C24 no N 90 . bmse001332 BMET001332 91 covalent SING O46 C20 no N 91 . bmse001332 BMET001332 92 covalent SING O46 C25 no N 92 . bmse001332 BMET001332 93 covalent SING O47 C21 no N 93 . bmse001332 BMET001332 94 covalent SING O47 C26 no N 94 . bmse001332 BMET001332 95 covalent SING O48 C22 no N 95 . bmse001332 BMET001332 96 covalent SING O48 C24 no N 96 . bmse001332 BMET001332 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 9831622 cid . . . 'same molecule' . bmse001332 BMET001332 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001332 _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 LNnT 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 10 . . mg . Carbosynth LNnT OL05765 bmse001332 1 2 D2O . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001332 1 3 DSS . 1 $assembly_1 1 $entity_1 . reference 0.01 . . mg/mL . . . . bmse001332 1 4 'sodium phosphate' . 1 $assembly_1 1 $entity_1 . buffer 50 . . mM . . . . bmse001332 1 5 'sodium azide' . 1 $assembly_1 1 $entity_1 . cytocide 500 . . uM . . . . bmse001332 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse001332 _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 LNnT 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 10 . . mg . Carbosynth LNnT OL05765 bmse001332 2 2 DMSO . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001332 2 3 TMS . 1 $assembly_1 1 $entity_1 . reference 0.05 . . % . . . . bmse001332 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 bmse001332 _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 bmse001332 1 temperature 298 0.1 K bmse001332 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 bmse001332 _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 bmse001332 2 pressure 1 . atm bmse001332 2 temperature 298 0.1 K bmse001332 2 stop_ save_ ############################ # Computer software used # ############################ save_software_alatis _Software.Sf_category software _Software.Sf_framecode software_alatis _Software.Entry_ID bmse001332 _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/ bmse001332 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'atom nomenclature correction' bmse001332 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_alatis bmse001332 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001332 _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/ bmse001332 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001332 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $citation_nmrbot bmse001332 2 stop_ save_ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001332 _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/ bmse001332 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001332 3 . 'data analysis' bmse001332 3 . 'peak picking' bmse001332 3 . processing bmse001332 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 bmse001332 _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 bmse001332 _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 . . . . . . . . . . . . . . . . bmse001332 1 2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 11 '1D 1H' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 12 '2D 1H-1H TOCSY' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 13 '1D 13C' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 14 '1D DEPT90' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 15 '1D DEPT135' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 16 '2D 1H-13C HSQC' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 17 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 18 '2D 1H-13C HMBC' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 19 '2D 1H-1H COSY' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 1 20 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001332 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' bmse001332 1 1 1D_1H.png image/png 'Spectral image' nmr/set01/spectra/1D_1H . bmse001332 1 1 1D_1H.xml text/xml 'Peak list' nmr/set01/transitions/1D_1H 'TopSpin XML' bmse001332 1 2 2 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H TOCSY' bmse001332 1 2 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_TOCSY . bmse001332 1 3 1D_13C.png image/png 'Spectral image' nmr/set01/spectra/1D_13C . bmse001332 1 3 1D_13C.xml text/xml 'Peak list' nmr/set01/transitions/1D_13C 'TopSpin XML' bmse001332 1 3 3 text/directory 'NMR experiment directory' nmr/set01 '1D 13C' bmse001332 1 4 1D_DEPT90.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT90 . bmse001332 1 4 1D_DEPT90.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT90 'TopSpin XML' bmse001332 1 4 4 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT90' bmse001332 1 5 1D_DEPT135.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT135 . bmse001332 1 5 1D_DEPT135.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT135 'TopSpin XML' bmse001332 1 5 5 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT135' bmse001332 1 6 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC . bmse001332 1 6 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001332 1 6 6 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC' bmse001332 1 7 7 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC SW small' bmse001332 1 8 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HMBC . bmse001332 1 8 8 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HMBC' bmse001332 1 9 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_COSY . bmse001332 1 9 9 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H COSY' bmse001332 1 10 10 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001332 1 10 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001332 1 11 1 text/directory 'NMR experiment directory' nmr/set02 '1D 1H' bmse001332 1 11 1D_1H.png image/png 'Spectral image' nmr/set02/spectra/1D_1H . bmse001332 1 11 1D_1H.xml text/xml 'Peak list' nmr/set02/transitions/1D_1H 'TopSpin XML' bmse001332 1 12 2 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-1H TOCSY' bmse001332 1 12 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-1H_TOCSY . bmse001332 1 13 1D_13C.png image/png 'Spectral image' nmr/set02/spectra/1D_13C . bmse001332 1 13 1D_13C.xml text/xml 'Peak list' nmr/set02/transitions/1D_13C 'TopSpin XML' bmse001332 1 13 3 text/directory 'NMR experiment directory' nmr/set02 '1D 13C' bmse001332 1 14 1D_DEPT90.png image/png 'Spectral image' nmr/set02/spectra/1D_DEPT90 . bmse001332 1 14 1D_DEPT90.xml text/xml 'Peak list' nmr/set02/transitions/1D_DEPT90 'TopSpin XML' bmse001332 1 14 4 text/directory 'NMR experiment directory' nmr/set02 '1D DEPT90' bmse001332 1 15 1D_DEPT135.png image/png 'Spectral image' nmr/set02/spectra/1D_DEPT135 . bmse001332 1 15 1D_DEPT135.xml text/xml 'Peak list' nmr/set02/transitions/1D_DEPT135 'TopSpin XML' bmse001332 1 15 5 text/directory 'NMR experiment directory' nmr/set02 '1D DEPT135' bmse001332 1 16 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HSQC . bmse001332 1 16 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set02/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001332 1 16 6 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC' bmse001332 1 17 7 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC SW small' bmse001332 1 18 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HMBC . bmse001332 1 18 8 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HMBC' bmse001332 1 19 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-1H_COSY . bmse001332 1 19 9 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-1H COSY' bmse001332 1 20 10 text/directory 'NMR experiment directory' nmr/set02 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001332 1 20 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set02/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001332 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 bmse001332 _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 . . . . . bmse001332 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001332 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 bmse001332 _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 . . . . . bmse001332 2 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001332 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 bmse001332 _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 . bmse001332 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001332 1 3 '1D 13C' 1 $sample_1 . bmse001332 1 4 '1D DEPT90' 1 $sample_1 . bmse001332 1 5 '1D DEPT135' 1 $sample_1 . bmse001332 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001332 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001332 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001332 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001332 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001332 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 . . bmse001332 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 BMET001332 C1 C 13 24.9135 . . 1 . . . . . . . . . bmse001332 1 2 2 1 1 1 1 BMET001332 C2 C 13 63.698 . . 4 . . . . . . . . . bmse001332 1 3 3 1 1 1 1 BMET001332 C3 C 13 63.7596 . . 4 . . . . . . . . . bmse001332 1 4 4 1 1 1 1 BMET001332 C4 C 13 62.5448 . . 4 . . . . . . . . . bmse001332 1 5 5 1 1 1 1 BMET001332 C5 C 13 62.7605 . . 4 . . . . . . . . . bmse001332 1 6 6 1 1 1 1 BMET001332 C6 C 13 177.6813 . . 1 . . . . . . . . . bmse001332 1 7 7 1 1 1 1 BMET001332 C7 C 13 77.2792 . . 4 . . . . . . . . . bmse001332 1 8 8 1 1 1 1 BMET001332 C8 C 13 77.6173 . . 4 . . . . . . . . . bmse001332 1 9 9 1 1 1 1 BMET001332 C9 C 13 78.0848 . . 4 . . . . . . . . . bmse001332 1 10 10 1 1 1 1 BMET001332 C10 C 13 71.0666 . . 4 . . . . . . . . . bmse001332 1 11 11 1 1 1 1 BMET001332 C11 C 13 57.907 . . 1 . . . . . . . . . bmse001332 1 12 12 1 1 1 1 BMET001332 C12 C 13 71.2618 . . 4 . . . . . . . . . bmse001332 1 13 13 1 1 1 1 BMET001332 C13 C 13 72.7022 . . 4 . . . . . . . . . bmse001332 1 14 14 1 1 1 1 BMET001332 C14 C 13 72.8508 . . 4 . . . . . . . . . bmse001332 1 15 15 1 1 1 1 BMET001332 C15 C 13 73.6902 . . 4 . . . . . . . . . bmse001332 1 16 16 1 1 1 1 BMET001332 C16 C 13 74.8916 . . 4 . . . . . . . . . bmse001332 1 17 17 1 1 1 1 BMET001332 C17 C 13 75.2122 . . 4 . . . . . . . . . bmse001332 1 18 18 1 1 1 1 BMET001332 C18 C 13 76.5022 . . 4 . . . . . . . . . bmse001332 1 19 19 1 1 1 1 BMET001332 C19 C 13 77.0674 . . 4 . . . . . . . . . bmse001332 1 20 20 1 1 1 1 BMET001332 C20 C 13 80.807 . . 4 . . . . . . . . . bmse001332 1 21 21 1 1 1 1 BMET001332 C21 C 13 80.9261 . . 4 . . . . . . . . . bmse001332 1 22 22 1 1 1 1 BMET001332 C22 C 13 84.7888 . . 1 . . . . . . . . . bmse001332 1 23 23 1 1 1 1 BMET001332 C23 C 13 98.4712 . . 1 . . . . . . . . . bmse001332 1 24 24 1 1 1 1 BMET001332 C24 C 13 105.5254 . . 4 . . . . . . . . . bmse001332 1 25 25 1 1 1 1 BMET001332 C25 C 13 105.5822 . . 4 . . . . . . . . . bmse001332 1 26 26 1 1 1 1 BMET001332 C26 C 13 105.6494 . . 4 . . . . . . . . . bmse001332 1 27 49 1 1 1 1 BMET001332 H49 H 1 2.03 . . 1 . . . . . . . . . bmse001332 1 28 50 1 1 1 1 BMET001332 H50 H 1 2.03 . . 1 . . . . . . . . . bmse001332 1 29 51 1 1 1 1 BMET001332 H51 H 1 2.03 . . 1 . . . . . . . . . bmse001332 1 30 52 1 1 1 1 BMET001332 H52 H 1 3.7493 . . 1 . . . . . . . . . bmse001332 1 31 53 1 1 1 1 BMET001332 H53 H 1 3.7493 . . 1 . . . . . . . . . bmse001332 1 32 54 1 1 1 1 BMET001332 H54 H 1 3.7493 . . 1 . . . . . . . . . bmse001332 1 33 55 1 1 1 1 BMET001332 H55 H 1 3.7493 . . 1 . . . . . . . . . bmse001332 1 34 56 1 1 1 1 BMET001332 H56 H 1 3.7892 . . 4 . . . . . . . . . bmse001332 1 35 57 1 1 1 1 BMET001332 H57 H 1 3.8523 . . 4 . . . . . . . . . bmse001332 1 36 58 1 1 1 1 BMET001332 H58 H 1 3.9486 . . 4 . . . . . . . . . bmse001332 1 37 59 1 1 1 1 BMET001332 H59 H 1 3.7892 . . 4 . . . . . . . . . bmse001332 1 38 60 1 1 1 1 BMET001332 H60 H 1 3.2844 . . 4 . . . . . . . . . bmse001332 1 39 61 1 1 1 1 BMET001332 H61 H 1 3.5401 . . 4 . . . . . . . . . bmse001332 1 40 62 1 1 1 1 BMET001332 H62 H 1 3.5833 . . 4 . . . . . . . . . bmse001332 1 41 63 1 1 1 1 BMET001332 H63 H 1 3.5866 . . 4 . . . . . . . . . bmse001332 1 42 64 1 1 1 1 BMET001332 H64 H 1 3.7991 . . 1 . . . . . . . . . bmse001332 1 43 65 1 1 1 1 BMET001332 H65 H 1 3.6364 . . 4 . . . . . . . . . bmse001332 1 44 66 1 1 1 1 BMET001332 H66 H 1 3.663 . . 4 . . . . . . . . . bmse001332 1 45 67 1 1 1 1 BMET001332 H67 H 1 3.7294 . . 4 . . . . . . . . . bmse001332 1 46 68 1 1 1 1 BMET001332 H68 H 1 3.7427 . . 4 . . . . . . . . . bmse001332 1 47 69 1 1 1 1 BMET001332 H69 H 1 3.8191 . . 4 . . . . . . . . . bmse001332 1 48 70 1 1 1 1 BMET001332 H70 H 1 3.9253 . . 4 . . . . . . . . . bmse001332 1 49 71 1 1 1 1 BMET001332 H71 H 1 3.9419 . . 4 . . . . . . . . . bmse001332 1 50 72 1 1 1 1 BMET001332 H72 H 1 4.1611 . . 4 . . . . . . . . . bmse001332 1 51 73 1 1 1 1 BMET001332 H73 H 1 3.6331 . . 4 . . . . . . . . . bmse001332 1 52 74 1 1 1 1 BMET001332 H74 H 1 3.7327 . . 4 . . . . . . . . . bmse001332 1 53 75 1 1 1 1 BMET001332 H75 H 1 3.7228 . . 1 . . . . . . . . . bmse001332 1 54 76 1 1 1 1 BMET001332 H76 H 1 4.6575 . . 1 . . . . . . . . . bmse001332 1 55 77 1 1 1 1 BMET001332 H77 H 1 4.4434 . . 4 . . . . . . . . . bmse001332 1 56 78 1 1 1 1 BMET001332 H78 H 1 4.4795 . . 4 . . . . . . . . . bmse001332 1 57 79 1 1 1 1 BMET001332 H79 H 1 4.7035 . . 4 . . . . . . . . . bmse001332 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 bmse001332 1 1 3 bmse001332 1 2 4 bmse001332 1 2 5 bmse001332 1 3 7 bmse001332 1 3 8 bmse001332 1 3 9 bmse001332 1 3 10 bmse001332 1 3 12 bmse001332 1 3 13 bmse001332 1 3 14 bmse001332 1 3 15 bmse001332 1 3 16 bmse001332 1 3 17 bmse001332 1 3 18 bmse001332 1 3 19 bmse001332 1 4 20 bmse001332 1 4 21 bmse001332 1 5 24 bmse001332 1 5 25 bmse001332 1 5 26 bmse001332 1 6 34 bmse001332 1 6 35 bmse001332 1 6 36 bmse001332 1 6 37 bmse001332 1 7 38 bmse001332 1 7 39 bmse001332 1 7 40 bmse001332 1 7 41 bmse001332 1 7 43 bmse001332 1 7 44 bmse001332 1 7 45 bmse001332 1 7 46 bmse001332 1 7 47 bmse001332 1 7 48 bmse001332 1 7 49 bmse001332 1 7 50 bmse001332 1 8 51 bmse001332 1 8 52 bmse001332 1 9 55 bmse001332 1 9 56 bmse001332 1 9 57 bmse001332 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 bmse001332 _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 . bmse001332 2 12 '2D 1H-1H TOCSY' 2 $sample_2 . bmse001332 2 13 '1D 13C' 2 $sample_2 . bmse001332 2 14 '1D DEPT90' 2 $sample_2 . bmse001332 2 15 '1D DEPT135' 2 $sample_2 . bmse001332 2 16 '2D 1H-13C HSQC' 2 $sample_2 . bmse001332 2 17 '2D 1H-13C HSQC SW small' 2 $sample_2 . bmse001332 2 18 '2D 1H-13C HMBC' 2 $sample_2 . bmse001332 2 19 '2D 1H-1H COSY' 2 $sample_2 . bmse001332 2 20 '2D 1H-13C HSQC-TOCSY-ADIA' 2 $sample_2 . bmse001332 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 . . bmse001332 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 BMET001332 C1 C 13 23.2364 . . 1 . . . . . . . . . bmse001332 2 2 2 1 1 1 1 BMET001332 C2 C 13 60.3644 . . 4 . . . . . . . . . bmse001332 2 3 3 1 1 1 1 BMET001332 C3 C 13 60.4766 . . 4 . . . . . . . . . bmse001332 2 4 4 1 1 1 1 BMET001332 C4 C 13 60.5446 . . 4 . . . . . . . . . bmse001332 2 5 5 1 1 1 1 BMET001332 C5 C 13 60.3644 . . 4 . . . . . . . . . bmse001332 2 6 6 1 1 1 1 BMET001332 C6 C 13 169.5977 . . 1 . . . . . . . . . bmse001332 2 7 7 1 1 1 1 BMET001332 C7 C 13 74.8701 . . 4 . . . . . . . . . bmse001332 2 8 8 1 1 1 1 BMET001332 C8 C 13 75.2439 . . 4 . . . . . . . . . bmse001332 2 9 9 1 1 1 1 BMET001332 C9 C 13 75.6076 . . 4 . . . . . . . . . bmse001332 2 10 10 1 1 1 1 BMET001332 C10 C 13 67.3347 . . 4 . . . . . . . . . bmse001332 2 11 11 1 1 1 1 BMET001332 C11 C 13 55.5137 . . 1 . . . . . . . . . bmse001332 2 12 12 1 1 1 1 BMET001332 C12 C 13 68.2243 . . 4 . . . . . . . . . bmse001332 2 13 13 1 1 1 1 BMET001332 C13 C 13 69.5829 . . 4 . . . . . . . . . bmse001332 2 14 14 1 1 1 1 BMET001332 C14 C 13 69.7994 . . 4 . . . . . . . . . bmse001332 2 15 15 1 1 1 1 BMET001332 C15 C 13 70.6023 . . 4 . . . . . . . . . bmse001332 2 16 16 1 1 1 1 BMET001332 C16 C 13 71.355 . . 4 . . . . . . . . . bmse001332 2 17 17 1 1 1 1 BMET001332 C17 C 13 72.1361 . . 4 . . . . . . . . . bmse001332 2 18 18 1 1 1 1 BMET001332 C18 C 13 73.2266 . . 4 . . . . . . . . . bmse001332 2 19 19 1 1 1 1 BMET001332 C19 C 13 74.7118 . . 4 . . . . . . . . . bmse001332 2 20 20 1 1 1 1 BMET001332 C20 C 13 81.4366 . . 4 . . . . . . . . . bmse001332 2 21 21 1 1 1 1 BMET001332 C21 C 13 81.9595 . . 4 . . . . . . . . . bmse001332 2 22 22 1 1 1 1 BMET001332 C22 C 13 82.0169 . . 1 . . . . . . . . . bmse001332 2 23 23 1 1 1 1 BMET001332 C23 C 13 92.0609 . . 1 . . . . . . . . . bmse001332 2 24 24 1 1 1 1 BMET001332 C24 C 13 102.1396 . . 4 . . . . . . . . . bmse001332 2 25 25 1 1 1 1 BMET001332 C25 C 13 103.6014 . . 4 . . . . . . . . . bmse001332 2 26 26 1 1 1 1 BMET001332 C26 C 13 104.0979 . . 4 . . . . . . . . . bmse001332 2 27 49 1 1 1 1 BMET001332 H49 H 1 1.8012 . . 1 . . . . . . . . . bmse001332 2 28 50 1 1 1 1 BMET001332 H50 H 1 1.8012 . . 1 . . . . . . . . . bmse001332 2 29 51 1 1 1 1 BMET001332 H51 H 1 1.8012 . . 1 . . . . . . . . . bmse001332 2 30 52 1 1 1 1 BMET001332 H52 H 1 3.4895 . . 4 . . . . . . . . . bmse001332 2 31 53 1 1 1 1 BMET001332 H53 H 1 3.4921 . . 4 . . . . . . . . . bmse001332 2 32 54 1 1 1 1 BMET001332 H54 H 1 3.6308 . . 4 . . . . . . . . . bmse001332 2 33 55 1 1 1 1 BMET001332 H55 H 1 3.7437 . . 4 . . . . . . . . . bmse001332 2 34 56 1 1 1 1 BMET001332 H56 H 1 3.4895 . . 4 . . . . . . . . . bmse001332 2 35 57 1 1 1 1 BMET001332 H57 H 1 3.4895 . . 4 . . . . . . . . . bmse001332 2 36 58 1 1 1 1 BMET001332 H58 H 1 3.4895 . . 4 . . . . . . . . . bmse001332 2 37 59 1 1 1 1 BMET001332 H59 H 1 3.4895 . . 4 . . . . . . . . . bmse001332 2 38 60 1 1 1 1 BMET001332 H60 H 1 3.1669 . . 4 . . . . . . . . . bmse001332 2 39 61 1 1 1 1 BMET001332 H61 H 1 3.2766 . . 4 . . . . . . . . . bmse001332 2 40 62 1 1 1 1 BMET001332 H62 H 1 3.2805 . . 4 . . . . . . . . . bmse001332 2 41 63 1 1 1 1 BMET001332 H63 H 1 3.3001 . . 4 . . . . . . . . . bmse001332 2 42 64 1 1 1 1 BMET001332 H64 H 1 3.4253 . . 1 . . . . . . . . . bmse001332 2 43 65 1 1 1 1 BMET001332 H65 H 1 3.4255 . . 4 . . . . . . . . . bmse001332 2 44 66 1 1 1 1 BMET001332 H66 H 1 3.4646 . . 4 . . . . . . . . . bmse001332 2 45 67 1 1 1 1 BMET001332 H67 H 1 3.5293 . . 4 . . . . . . . . . bmse001332 2 46 68 1 1 1 1 BMET001332 H68 H 1 3.5508 . . 4 . . . . . . . . . bmse001332 2 47 69 1 1 1 1 BMET001332 H69 H 1 3.5959 . . 4 . . . . . . . . . bmse001332 2 48 70 1 1 1 1 BMET001332 H70 H 1 3.7016 . . 4 . . . . . . . . . bmse001332 2 49 71 1 1 1 1 BMET001332 H71 H 1 3.8328 . . 4 . . . . . . . . . bmse001332 2 50 72 1 1 1 1 BMET001332 H72 H 1 3.1669 . . 4 . . . . . . . . . bmse001332 2 51 73 1 1 1 1 BMET001332 H73 H 1 3.1669 . . 4 . . . . . . . . . bmse001332 2 52 74 1 1 1 1 BMET001332 H74 H 1 3.1669 . . 4 . . . . . . . . . bmse001332 2 53 75 1 1 1 1 BMET001332 H75 H 1 3.4313 . . 1 . . . . . . . . . bmse001332 2 54 76 1 1 1 1 BMET001332 H76 H 1 4.8901 . . 1 . . . . . . . . . bmse001332 2 55 77 1 1 1 1 BMET001332 H77 H 1 4.1914 . . 4 . . . . . . . . . bmse001332 2 56 78 1 1 1 1 BMET001332 H78 H 1 4.2198 . . 4 . . . . . . . . . bmse001332 2 57 79 1 1 1 1 BMET001332 H79 H 1 4.6466 . . 4 . . . . . . . . . bmse001332 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 bmse001332 2 1 3 bmse001332 2 1 4 bmse001332 2 1 5 bmse001332 2 2 7 bmse001332 2 2 8 bmse001332 2 2 9 bmse001332 2 2 10 bmse001332 2 2 12 bmse001332 2 2 13 bmse001332 2 2 14 bmse001332 2 2 15 bmse001332 2 2 16 bmse001332 2 2 17 bmse001332 2 2 18 bmse001332 2 2 19 bmse001332 2 3 20 bmse001332 2 3 21 bmse001332 2 4 24 bmse001332 2 4 25 bmse001332 2 4 26 bmse001332 2 5 30 bmse001332 2 5 31 bmse001332 2 5 32 bmse001332 2 5 33 bmse001332 2 5 34 bmse001332 2 5 35 bmse001332 2 5 36 bmse001332 2 5 37 bmse001332 2 6 38 bmse001332 2 6 39 bmse001332 2 6 40 bmse001332 2 6 41 bmse001332 2 6 43 bmse001332 2 6 44 bmse001332 2 6 45 bmse001332 2 6 46 bmse001332 2 6 47 bmse001332 2 6 48 bmse001332 2 6 49 bmse001332 2 6 50 bmse001332 2 6 51 bmse001332 2 6 52 bmse001332 2 7 55 bmse001332 2 7 56 bmse001332 2 7 57 bmse001332 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 bmse001332 _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 . . . . . . bmse001332 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 . . bmse001332 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 . . . bmse001332 1 2 . . . bmse001332 1 3 . . . bmse001332 1 4 . . . bmse001332 1 5 . . . bmse001332 1 6 . . . bmse001332 1 7 . . . bmse001332 1 8 . . . bmse001332 1 9 . . . bmse001332 1 10 . . . bmse001332 1 11 . . . bmse001332 1 12 . . . bmse001332 1 13 . . . bmse001332 1 14 . . . bmse001332 1 15 . . . bmse001332 1 16 . . . bmse001332 1 17 . . . bmse001332 1 18 . . . bmse001332 1 19 . . . bmse001332 1 20 . . . bmse001332 1 21 . . . bmse001332 1 22 . . . bmse001332 1 23 . . . bmse001332 1 24 . . . bmse001332 1 25 . . . bmse001332 1 26 . . . bmse001332 1 27 . . . bmse001332 1 28 . . . bmse001332 1 29 . . . bmse001332 1 30 . . . bmse001332 1 31 . . . bmse001332 1 32 . . . bmse001332 1 33 . . . bmse001332 1 34 . . . bmse001332 1 35 . . . bmse001332 1 36 . . . bmse001332 1 37 . . . bmse001332 1 38 . . . bmse001332 1 39 . . . bmse001332 1 40 . . . bmse001332 1 41 . . . bmse001332 1 42 . . . bmse001332 1 43 . . . bmse001332 1 44 . . . bmse001332 1 45 . . . bmse001332 1 46 . . . bmse001332 1 47 . . . bmse001332 1 48 . . . bmse001332 1 49 . . . bmse001332 1 50 . . . bmse001332 1 51 . . . bmse001332 1 52 . . . bmse001332 1 53 . . . bmse001332 1 54 . . . bmse001332 1 55 . . . bmse001332 1 56 . . . bmse001332 1 57 . . . bmse001332 1 58 . . . bmse001332 1 59 . . . bmse001332 1 60 . . . bmse001332 1 61 . . . bmse001332 1 62 . . . bmse001332 1 63 . . . bmse001332 1 64 . . . bmse001332 1 65 . . . bmse001332 1 66 . . . bmse001332 1 67 . . . bmse001332 1 68 . . . bmse001332 1 69 . . . bmse001332 1 70 . . . bmse001332 1 71 . . . bmse001332 1 72 . . . bmse001332 1 73 . . . bmse001332 1 74 . . . bmse001332 1 75 . . . bmse001332 1 76 . . . bmse001332 1 77 . . . bmse001332 1 78 . . . bmse001332 1 79 . . . bmse001332 1 80 . . . bmse001332 1 81 . . . bmse001332 1 82 . . . bmse001332 1 83 . . . bmse001332 1 84 . . . bmse001332 1 85 . . . bmse001332 1 86 . . . bmse001332 1 87 . . . bmse001332 1 88 . . . bmse001332 1 89 . . . bmse001332 1 90 . . . bmse001332 1 91 . . . bmse001332 1 92 . . . bmse001332 1 93 . . . bmse001332 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 . 961.8343 . 'relative height' bmse001332 1 2 . 956.7565 . 'relative height' bmse001332 1 3 . 35.97868 . 'relative height' bmse001332 1 4 . 914.7054 . 'relative height' bmse001332 1 5 . 789.2872 . 'relative height' bmse001332 1 6 . 974.0056 . 'relative height' bmse001332 1 7 . 1425.006 . 'relative height' bmse001332 1 8 . 1462.507 . 'relative height' bmse001332 1 9 . 2368.969 . 'relative height' bmse001332 1 10 . 2506.517 . 'relative height' bmse001332 1 11 . 1916.428 . 'relative height' bmse001332 1 12 . 2012.329 . 'relative height' bmse001332 1 13 . -19.34179 . 'relative height' bmse001332 1 14 . 2219.405 . 'relative height' bmse001332 1 15 . 2349.456 . 'relative height' bmse001332 1 16 . 1832.263 . 'relative height' bmse001332 1 17 . 1340.001 . 'relative height' bmse001332 1 18 . 668.1759 . 'relative height' bmse001332 1 19 . 2099.308 . 'relative height' bmse001332 1 20 . 2817.507 . 'relative height' bmse001332 1 21 . 3267.04 . 'relative height' bmse001332 1 22 . 3048.655 . 'relative height' bmse001332 1 23 . 460.7065 . 'relative height' bmse001332 1 24 . 470.8026 . 'relative height' bmse001332 1 25 . 993.5342 . 'relative height' bmse001332 1 26 . 1543.717 . 'relative height' bmse001332 1 27 . 1962.715 . 'relative height' bmse001332 1 28 . 1606.546 . 'relative height' bmse001332 1 29 . 1298.0 . 'relative height' bmse001332 1 30 . 1658.239 . 'relative height' bmse001332 1 31 . 2387.53 . 'relative height' bmse001332 1 32 . 1834.677 . 'relative height' bmse001332 1 33 . 1257.714 . 'relative height' bmse001332 1 34 . 2594.803 . 'relative height' bmse001332 1 35 . 2409.563 . 'relative height' bmse001332 1 36 . 1822.142 . 'relative height' bmse001332 1 37 . 2979.61 . 'relative height' bmse001332 1 38 . 4527.996 . 'relative height' bmse001332 1 39 . 5119.096 . 'relative height' bmse001332 1 40 . 5014.905 . 'relative height' bmse001332 1 41 . 5689.658 . 'relative height' bmse001332 1 42 . 4397.286 . 'relative height' bmse001332 1 43 . 5614.233 . 'relative height' bmse001332 1 44 . 2152.575 . 'relative height' bmse001332 1 45 . 1988.811 . 'relative height' bmse001332 1 46 . 2490.112 . 'relative height' bmse001332 1 47 . 3188.884 . 'relative height' bmse001332 1 48 . 1430.208 . 'relative height' bmse001332 1 49 . 3200.965 . 'relative height' bmse001332 1 50 . 1882.881 . 'relative height' bmse001332 1 51 . 1975.566 . 'relative height' bmse001332 1 52 . 1071.97 . 'relative height' bmse001332 1 53 . 1295.753 . 'relative height' bmse001332 1 54 . 1013.973 . 'relative height' bmse001332 1 55 . 1501.279 . 'relative height' bmse001332 1 56 . 2255.566 . 'relative height' bmse001332 1 57 . 2430.898 . 'relative height' bmse001332 1 58 . 2160.937 . 'relative height' bmse001332 1 59 . 2601.234 . 'relative height' bmse001332 1 60 . 2339.784 . 'relative height' bmse001332 1 61 . 2022.154 . 'relative height' bmse001332 1 62 . 1853.819 . 'relative height' bmse001332 1 63 . 1556.124 . 'relative height' bmse001332 1 64 . 1476.034 . 'relative height' bmse001332 1 65 . 1388.017 . 'relative height' bmse001332 1 66 . 2098.116 . 'relative height' bmse001332 1 67 . 1808.304 . 'relative height' bmse001332 1 68 . 1540.134 . 'relative height' bmse001332 1 69 . 1332.004 . 'relative height' bmse001332 1 70 . 24.98705 . 'relative height' bmse001332 1 71 . 608.7702 . 'relative height' bmse001332 1 72 . 264.0643 . 'relative height' bmse001332 1 73 . 880.0461 . 'relative height' bmse001332 1 74 . 297.8581 . 'relative height' bmse001332 1 75 . 662.7828 . 'relative height' bmse001332 1 76 . 61.41722 . 'relative height' bmse001332 1 77 . 58.08892 . 'relative height' bmse001332 1 78 . 74.74489 . 'relative height' bmse001332 1 79 . -69.99142 . 'relative height' bmse001332 1 80 . -87.4944 . 'relative height' bmse001332 1 81 . 135.7192 . 'relative height' bmse001332 1 82 . -566.8045 . 'relative height' bmse001332 1 83 . 13264.03 . 'relative height' bmse001332 1 84 . 162.531 . 'relative height' bmse001332 1 85 . 49.58735 . 'relative height' bmse001332 1 86 . 54.51553 . 'relative height' bmse001332 1 87 . 74.65443 . 'relative height' bmse001332 1 88 . 60.72329 . 'relative height' bmse001332 1 89 . 52.99954 . 'relative height' bmse001332 1 90 . 60.54132 . 'relative height' bmse001332 1 91 . 54.09667 . 'relative height' bmse001332 1 92 . 43.88155 . 'relative height' bmse001332 1 93 . 70.20641 . 'relative height' bmse001332 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 5.083265 . . . . . . . . . . . bmse001332 1 2 . 1 5.075737 . . . . . . . . . . . bmse001332 1 3 . 1 4.702002 . . . . . . . . . . . bmse001332 1 4 . 1 4.566215 . . . . . . . . . . . bmse001332 1 5 . 1 4.552135 . . . . . . . . . . . bmse001332 1 6 . 1 4.549629 . . . . . . . . . . . bmse001332 1 7 . 1 4.527813 . . . . . . . . . . . bmse001332 1 8 . 1 4.511846 . . . . . . . . . . . bmse001332 1 9 . 1 4.343515 . . . . . . . . . . . bmse001332 1 10 . 1 4.32787 . . . . . . . . . . . bmse001332 1 11 . 1 4.302622 . . . . . . . . . . . bmse001332 1 12 . 1 4.286831 . . . . . . . . . . . bmse001332 1 13 . 1 4.107537 . . . . . . . . . . . bmse001332 1 14 . 1 4.016199 . . . . . . . . . . . bmse001332 1 15 . 1 4.009579 . . . . . . . . . . . bmse001332 1 16 . 1 3.819824 . . . . . . . . . . . bmse001332 1 17 . 1 3.816276 . . . . . . . . . . . bmse001332 1 18 . 1 3.81079 . . . . . . . . . . . bmse001332 1 19 . 1 3.798845 . . . . . . . . . . . bmse001332 1 20 . 1 3.795405 . . . . . . . . . . . bmse001332 1 21 . 1 3.787542 . . . . . . . . . . . bmse001332 1 22 . 1 3.780754 . . . . . . . . . . . bmse001332 1 23 . 1 3.754989 . . . . . . . . . . . bmse001332 1 24 . 1 3.750155 . . . . . . . . . . . bmse001332 1 25 . 1 3.730147 . . . . . . . . . . . bmse001332 1 26 . 1 3.723191 . . . . . . . . . . . bmse001332 1 27 . 1 3.713307 . . . . . . . . . . . bmse001332 1 28 . 1 3.698673 . . . . . . . . . . . bmse001332 1 29 . 1 3.688917 . . . . . . . . . . . bmse001332 1 30 . 1 3.680069 . . . . . . . . . . . bmse001332 1 31 . 1 3.661305 . . . . . . . . . . . bmse001332 1 32 . 1 3.654658 . . . . . . . . . . . bmse001332 1 33 . 1 3.648544 . . . . . . . . . . . bmse001332 1 34 . 1 3.640036 . . . . . . . . . . . bmse001332 1 35 . 1 3.63321 . . . . . . . . . . . bmse001332 1 36 . 1 3.625101 . . . . . . . . . . . bmse001332 1 37 . 1 3.620578 . . . . . . . . . . . bmse001332 1 38 . 1 3.615748 . . . . . . . . . . . bmse001332 1 39 . 1 3.607233 . . . . . . . . . . . bmse001332 1 40 . 1 3.599688 . . . . . . . . . . . bmse001332 1 41 . 1 3.592363 . . . . . . . . . . . bmse001332 1 42 . 1 3.587819 . . . . . . . . . . . bmse001332 1 43 . 1 3.578215 . . . . . . . . . . . bmse001332 1 44 . 1 3.54149 . . . . . . . . . . . bmse001332 1 45 . 1 3.534688 . . . . . . . . . . . bmse001332 1 46 . 1 3.521474 . . . . . . . . . . . bmse001332 1 47 . 1 3.5148 . . . . . . . . . . . bmse001332 1 48 . 1 3.507169 . . . . . . . . . . . bmse001332 1 49 . 1 3.501468 . . . . . . . . . . . bmse001332 1 50 . 1 3.496294 . . . . . . . . . . . bmse001332 1 51 . 1 3.488833 . . . . . . . . . . . bmse001332 1 52 . 1 3.481069 . . . . . . . . . . . bmse001332 1 53 . 1 3.4725 . . . . . . . . . . . bmse001332 1 54 . 1 3.468489 . . . . . . . . . . . bmse001332 1 55 . 1 3.459402 . . . . . . . . . . . bmse001332 1 56 . 1 3.451672 . . . . . . . . . . . bmse001332 1 57 . 1 3.446481 . . . . . . . . . . . bmse001332 1 58 . 1 3.444097 . . . . . . . . . . . bmse001332 1 59 . 1 3.439092 . . . . . . . . . . . bmse001332 1 60 . 1 3.436103 . . . . . . . . . . . bmse001332 1 61 . 1 3.431983 . . . . . . . . . . . bmse001332 1 62 . 1 3.426811 . . . . . . . . . . . bmse001332 1 63 . 1 3.424469 . . . . . . . . . . . bmse001332 1 64 . 1 3.419156 . . . . . . . . . . . bmse001332 1 65 . 1 3.415974 . . . . . . . . . . . bmse001332 1 66 . 1 3.411949 . . . . . . . . . . . bmse001332 1 67 . 1 3.39628 . . . . . . . . . . . bmse001332 1 68 . 1 3.392044 . . . . . . . . . . . bmse001332 1 69 . 1 3.376354 . . . . . . . . . . . bmse001332 1 70 . 1 3.166725 . . . . . . . . . . . bmse001332 1 71 . 1 3.154716 . . . . . . . . . . . bmse001332 1 72 . 1 3.149806 . . . . . . . . . . . bmse001332 1 73 . 1 3.137064 . . . . . . . . . . . bmse001332 1 74 . 1 3.125545 . . . . . . . . . . . bmse001332 1 75 . 1 3.120276 . . . . . . . . . . . bmse001332 1 76 . 1 2.786719 . . . . . . . . . . . bmse001332 1 77 . 1 2.771002 . . . . . . . . . . . bmse001332 1 78 . 1 2.755053 . . . . . . . . . . . bmse001332 1 79 . 1 2.024543 . . . . . . . . . . . bmse001332 1 80 . 1 1.991715 . . . . . . . . . . . bmse001332 1 81 . 1 1.983248 . . . . . . . . . . . bmse001332 1 82 . 1 1.897295 . . . . . . . . . . . bmse001332 1 83 . 1 1.889293 . . . . . . . . . . . bmse001332 1 84 . 1 1.758635 . . . . . . . . . . . bmse001332 1 85 . 1 1.651199 . . . . . . . . . . . bmse001332 1 86 . 1 1.63467 . . . . . . . . . . . bmse001332 1 87 . 1 1.617501 . . . . . . . . . . . bmse001332 1 88 . 1 1.601511 . . . . . . . . . . . bmse001332 1 89 . 1 1.098326 . . . . . . . . . . . bmse001332 1 90 . 1 0.955311 . . . . . . . . . . . bmse001332 1 91 . 1 0.504906 . . . . . . . . . . . bmse001332 1 92 . 1 0.48766 . . . . . . . . . . . bmse001332 1 93 . 1 0.470877 . . . . . . . . . . . bmse001332 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 bmse001332 _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 . . . . . . bmse001332 10 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001332 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 . . bmse001332 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 . . . bmse001332 10 2 . . . bmse001332 10 3 . . . bmse001332 10 4 . . . bmse001332 10 5 . . . bmse001332 10 6 . . . bmse001332 10 7 . . . bmse001332 10 8 . . . bmse001332 10 9 . . . bmse001332 10 10 . . . bmse001332 10 11 . . . bmse001332 10 12 . . . bmse001332 10 13 . . . bmse001332 10 14 . . . bmse001332 10 15 . . . bmse001332 10 16 . . . bmse001332 10 17 . . . bmse001332 10 18 . . . bmse001332 10 19 . . . bmse001332 10 20 . . . bmse001332 10 21 . . . bmse001332 10 22 . . . bmse001332 10 23 . . . bmse001332 10 24 . . . bmse001332 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 . 109717.4150390625 . 'relative height' bmse001332 10 2 . 114500.7294921875 . 'relative height' bmse001332 10 3 . 103415.2060546875 . 'relative height' bmse001332 10 4 . 29338.890625 . 'relative height' bmse001332 10 5 . 88893.6689453125 . 'relative height' bmse001332 10 6 . 108916.4052734375 . 'relative height' bmse001332 10 7 . 178009.0595703125 . 'relative height' bmse001332 10 8 . 170156.03515625 . 'relative height' bmse001332 10 9 . 97129.109375 . 'relative height' bmse001332 10 10 . 129346.9609375 . 'relative height' bmse001332 10 11 . 86571.9775390625 . 'relative height' bmse001332 10 12 . 76964.0146484375 . 'relative height' bmse001332 10 13 . 80920.5048828125 . 'relative height' bmse001332 10 14 . 153175.8291015625 . 'relative height' bmse001332 10 15 . 89278.1513671875 . 'relative height' bmse001332 10 16 . 133341.376953125 . 'relative height' bmse001332 10 17 . 106277.72265625 . 'relative height' bmse001332 10 18 . 127744.5673828125 . 'relative height' bmse001332 10 19 . 334093.22265625 . 'relative height' bmse001332 10 20 . 262379.06640625 . 'relative height' bmse001332 10 21 . 136293.5107421875 . 'relative height' bmse001332 10 22 . 391880.0185546875 . 'relative height' bmse001332 10 23 . 75547.5869140625 . 'relative height' bmse001332 10 24 . 316452.55859375 . 'relative height' bmse001332 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 . 1 103.7522441324892 . . . . . . . . . . . bmse001332 10 1 . 2 4.191442657796134 . . . . . . . . . . . bmse001332 10 2 . 1 103.3574486829744 . . . . . . . . . . . bmse001332 10 2 . 2 4.219763216294758 . . . . . . . . . . . bmse001332 10 3 . 1 101.85722597481816 . . . . . . . . . . . bmse001332 10 3 . 2 4.646594490809711 . . . . . . . . . . . bmse001332 10 4 . 1 96.40904877151394 . . . . . . . . . . . bmse001332 10 4 . 2 4.3269767591824 . . . . . . . . . . . bmse001332 10 5 . 1 91.83709208518513 . . . . . . . . . . . bmse001332 10 5 . 2 4.890142115892626 . . . . . . . . . . . bmse001332 10 6 . 1 81.65544342553179 . . . . . . . . . . . bmse001332 10 6 . 2 3.431340425657333 . . . . . . . . . . . bmse001332 10 7 . 1 81.00602801109683 . . . . . . . . . . . bmse001332 10 7 . 2 3.280533797360749 . . . . . . . . . . . bmse001332 10 8 . 1 75.16128928118225 . . . . . . . . . . . bmse001332 10 8 . 2 3.464635395540994 . . . . . . . . . . . bmse001332 10 9 . 1 74.58023338405624 . . . . . . . . . . . bmse001332 10 9 . 2 3.2766167420803183 . . . . . . . . . . . bmse001332 10 10 . 1 73.11050376191398 . . . . . . . . . . . bmse001332 10 10 . 2 3.300119073762903 . . . . . . . . . . . bmse001332 10 11 . 1 71.88003245035301 . . . . . . . . . . . bmse001332 10 11 . 2 3.1669391942282576 . . . . . . . . . . . bmse001332 10 12 . 1 71.77749317438959 . . . . . . . . . . . bmse001332 10 12 . 2 3.5292668076681015 . . . . . . . . . . . bmse001332 10 13 . 1 71.19643727726358 . . . . . . . . . . . bmse001332 10 13 . 2 3.5508106117104705 . . . . . . . . . . . bmse001332 10 14 . 1 70.37612306955627 . . . . . . . . . . . bmse001332 10 14 . 2 3.300119073762903 . . . . . . . . . . . bmse001332 10 15 . 1 69.5216291031945 . . . . . . . . . . . bmse001332 10 15 . 2 3.7016172400070544 . . . . . . . . . . . bmse001332 10 16 . 1 69.2823707926132 . . . . . . . . . . . bmse001332 10 16 . 2 3.425464842736687 . . . . . . . . . . . bmse001332 10 17 . 1 68.05189948105223 . . . . . . . . . . . bmse001332 10 17 . 2 3.595856747435424 . . . . . . . . . . . bmse001332 10 18 . 1 67.19740551469044 . . . . . . . . . . . bmse001332 10 18 . 2 3.8328385919014845 . . . . . . . . . . . bmse001332 10 19 . 1 60.26630059969139 . . . . . . . . . . . bmse001332 10 19 . 2 3.4921027466730687 . . . . . . . . . . . bmse001332 10 20 . 1 60.208986000928014 . . . . . . . . . . . bmse001332 10 20 . 2 3.630759767496852 . . . . . . . . . . . bmse001332 10 21 . 1 60.26630059969139 . . . . . . . . . . . bmse001332 10 21 . 2 3.7437395622421574 . . . . . . . . . . . bmse001332 10 22 . 1 60.00838490525619 . . . . . . . . . . . bmse001332 10 22 . 2 3.4895350240652205 . . . . . . . . . . . bmse001332 10 23 . 1 55.25127320789586 . . . . . . . . . . . bmse001332 10 23 . 2 3.4253419588690246 . . . . . . . . . . . bmse001332 10 24 . 1 23.002258970368825 . . . . . . . . . . . bmse001332 10 24 . 2 1.8012060549531062 . . . . . . . . . . . bmse001332 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 bmse001332 _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 . . . . . . bmse001332 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 . . bmse001332 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 . . . bmse001332 2 2 . . . bmse001332 2 3 . . . bmse001332 2 4 . . . bmse001332 2 5 . . . bmse001332 2 6 . . . bmse001332 2 7 . . . bmse001332 2 8 . . . bmse001332 2 9 . . . bmse001332 2 10 . . . bmse001332 2 11 . . . bmse001332 2 12 . . . bmse001332 2 13 . . . bmse001332 2 14 . . . bmse001332 2 15 . . . bmse001332 2 16 . . . bmse001332 2 17 . . . bmse001332 2 18 . . . bmse001332 2 19 . . . bmse001332 2 20 . . . bmse001332 2 21 . . . bmse001332 2 22 . . . bmse001332 2 23 . . . bmse001332 2 24 . . . bmse001332 2 25 . . . bmse001332 2 26 . . . bmse001332 2 27 . . . bmse001332 2 28 . . . bmse001332 2 29 . . . bmse001332 2 30 . . . bmse001332 2 31 . . . bmse001332 2 32 . . . bmse001332 2 33 . . . bmse001332 2 34 . . . bmse001332 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 8.998142 . 'relative height' bmse001332 2 2 . 8.838557 . 'relative height' bmse001332 2 3 . 6.690321 . 'relative height' bmse001332 2 4 . 13.90385 . 'relative height' bmse001332 2 5 . 10.56175 . 'relative height' bmse001332 2 6 . 8.586222 . 'relative height' bmse001332 2 7 . 3.607665 . 'relative height' bmse001332 2 8 . 8.239757 . 'relative height' bmse001332 2 9 . 4.789071 . 'relative height' bmse001332 2 10 . 7.684959 . 'relative height' bmse001332 2 11 . 10.68472 . 'relative height' bmse001332 2 12 . 12.58952 . 'relative height' bmse001332 2 13 . 10.79973 . 'relative height' bmse001332 2 14 . 8.259821 . 'relative height' bmse001332 2 15 . 11.31348 . 'relative height' bmse001332 2 16 . 8.109531 . 'relative height' bmse001332 2 17 . 8.103727 . 'relative height' bmse001332 2 18 . 12.60296 . 'relative height' bmse001332 2 19 . 10.63821 . 'relative height' bmse001332 2 20 . 5.200589 . 'relative height' bmse001332 2 21 . 5.428337 . 'relative height' bmse001332 2 22 . 13.02593 . 'relative height' bmse001332 2 23 . 4.744602 . 'relative height' bmse001332 2 24 . 5.583005 . 'relative height' bmse001332 2 25 . 8.003615 . 'relative height' bmse001332 2 26 . 10.2966 . 'relative height' bmse001332 2 27 . 6.644813 . 'relative height' bmse001332 2 28 . 11.91921 . 'relative height' bmse001332 2 29 . 9.576062 . 'relative height' bmse001332 2 30 . 5.305758 . 'relative height' bmse001332 2 31 . 3.632754 . 'relative height' bmse001332 2 32 . 7.506138 . 'relative height' bmse001332 2 33 . 10.94356 . 'relative height' bmse001332 2 34 . 15.0 . 'relative height' bmse001332 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 . 1 177.681259 . . . . . . . . . . . bmse001332 2 2 . 1 105.649384 . . . . . . . . . . . bmse001332 2 3 . 1 105.626129 . . . . . . . . . . . bmse001332 2 4 . 1 105.582199 . . . . . . . . . . . bmse001332 2 5 . 1 105.525414 . . . . . . . . . . . bmse001332 2 6 . 1 98.471222 . . . . . . . . . . . bmse001332 2 7 . 1 94.534927 . . . . . . . . . . . bmse001332 2 8 . 1 84.788818 . . . . . . . . . . . bmse001332 2 9 . 1 81.03968 . . . . . . . . . . . bmse001332 2 10 . 1 80.926117 . . . . . . . . . . . bmse001332 2 11 . 1 80.806961 . . . . . . . . . . . bmse001332 2 12 . 1 78.084808 . . . . . . . . . . . bmse001332 2 13 . 1 77.61734 . . . . . . . . . . . bmse001332 2 14 . 1 77.534721 . . . . . . . . . . . bmse001332 2 15 . 1 77.279205 . . . . . . . . . . . bmse001332 2 16 . 1 77.067352 . . . . . . . . . . . bmse001332 2 17 . 1 76.502182 . . . . . . . . . . . bmse001332 2 18 . 1 75.212219 . . . . . . . . . . . bmse001332 2 19 . 1 74.891617 . . . . . . . . . . . bmse001332 2 20 . 1 74.121849 . . . . . . . . . . . bmse001332 2 21 . 1 73.840523 . . . . . . . . . . . bmse001332 2 22 . 1 73.690231 . . . . . . . . . . . bmse001332 2 23 . 1 72.850815 . . . . . . . . . . . bmse001332 2 24 . 1 72.723595 . . . . . . . . . . . bmse001332 2 25 . 1 72.702225 . . . . . . . . . . . bmse001332 2 26 . 1 71.26178 . . . . . . . . . . . bmse001332 2 27 . 1 71.066574 . . . . . . . . . . . bmse001332 2 28 . 1 63.759644 . . . . . . . . . . . bmse001332 2 29 . 1 63.698006 . . . . . . . . . . . bmse001332 2 30 . 1 62.760521 . . . . . . . . . . . bmse001332 2 31 . 1 62.626297 . . . . . . . . . . . bmse001332 2 32 . 1 62.544773 . . . . . . . . . . . bmse001332 2 33 . 1 57.907028 . . . . . . . . . . . bmse001332 2 34 . 1 24.913504 . . . . . . . . . . . bmse001332 2 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 6 177.681259 1 . 1 1 1 BMET001332 C6 . . . bmse001332 2 6 1 . . . . 23 98.471222 1 . 1 1 1 BMET001332 C23 . . . bmse001332 2 8 1 . . . . 22 84.788818 1 . 1 1 1 BMET001332 C22 . . . bmse001332 2 33 1 . . . . 11 57.907028 1 . 1 1 1 BMET001332 C11 . . . bmse001332 2 34 1 . . . . 1 24.913504 1 . 1 1 1 BMET001332 C1 . . . bmse001332 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 bmse001332 _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 . . . . . . bmse001332 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 . . bmse001332 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 . . . bmse001332 3 2 . . . bmse001332 3 3 . . . bmse001332 3 4 . . . bmse001332 3 5 . . . bmse001332 3 6 . . . bmse001332 3 7 . . . bmse001332 3 8 . . . bmse001332 3 9 . . . bmse001332 3 10 . . . bmse001332 3 11 . . . bmse001332 3 12 . . . bmse001332 3 13 . . . bmse001332 3 14 . . . bmse001332 3 15 . . . bmse001332 3 16 . . . bmse001332 3 17 . . . bmse001332 3 18 . . . bmse001332 3 19 . . . bmse001332 3 20 . . . bmse001332 3 21 . . . bmse001332 3 22 . . . bmse001332 3 23 . . . bmse001332 3 24 . . . bmse001332 3 25 . . . bmse001332 3 26 . . . bmse001332 3 27 . . . bmse001332 3 28 . . . bmse001332 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 8.522068 . 'relative height' bmse001332 3 2 . 7.155214 . 'relative height' bmse001332 3 3 . 15.0 . 'relative height' bmse001332 3 4 . 12.85842 . 'relative height' bmse001332 3 5 . 9.034762 . 'relative height' bmse001332 3 6 . 4.613825 . 'relative height' bmse001332 3 7 . 8.674044 . 'relative height' bmse001332 3 8 . 4.669008 . 'relative height' bmse001332 3 9 . 7.711084 . 'relative height' bmse001332 3 10 . 11.32115 . 'relative height' bmse001332 3 11 . 13.77729 . 'relative height' bmse001332 3 12 . 11.96192 . 'relative height' bmse001332 3 13 . 8.987143 . 'relative height' bmse001332 3 14 . 12.38195 . 'relative height' bmse001332 3 15 . 8.0631 . 'relative height' bmse001332 3 16 . 9.541569 . 'relative height' bmse001332 3 17 . 12.73527 . 'relative height' bmse001332 3 18 . 11.0706 . 'relative height' bmse001332 3 19 . 5.332052 . 'relative height' bmse001332 3 20 . 5.78997 . 'relative height' bmse001332 3 21 . 13.87793 . 'relative height' bmse001332 3 22 . 5.679533 . 'relative height' bmse001332 3 23 . 5.686106 . 'relative height' bmse001332 3 24 . 9.030655 . 'relative height' bmse001332 3 25 . 13.68459 . 'relative height' bmse001332 3 26 . 6.156349 . 'relative height' bmse001332 3 27 . 9.210808 . 'relative height' bmse001332 3 28 . 11.84019 . 'relative height' bmse001332 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 . 1 105.647598 . . . . . . . . . . . bmse001332 3 2 . 1 105.622643 . . . . . . . . . . . bmse001332 3 3 . 1 105.579193 . . . . . . . . . . . bmse001332 3 4 . 1 105.525604 . . . . . . . . . . . bmse001332 3 5 . 1 98.468384 . . . . . . . . . . . bmse001332 3 6 . 1 94.534218 . . . . . . . . . . . bmse001332 3 7 . 1 84.786522 . . . . . . . . . . . bmse001332 3 8 . 1 81.033447 . . . . . . . . . . . bmse001332 3 9 . 1 80.919968 . . . . . . . . . . . bmse001332 3 10 . 1 80.799843 . . . . . . . . . . . bmse001332 3 11 . 1 78.083252 . . . . . . . . . . . bmse001332 3 12 . 1 77.615265 . . . . . . . . . . . bmse001332 3 13 . 1 77.532326 . . . . . . . . . . . bmse001332 3 14 . 1 77.277908 . . . . . . . . . . . bmse001332 3 15 . 1 77.066246 . . . . . . . . . . . bmse001332 3 16 . 1 76.498863 . . . . . . . . . . . bmse001332 3 17 . 1 75.20919 . . . . . . . . . . . bmse001332 3 18 . 1 74.889145 . . . . . . . . . . . bmse001332 3 19 . 1 74.120499 . . . . . . . . . . . bmse001332 3 20 . 1 73.838509 . . . . . . . . . . . bmse001332 3 21 . 1 73.68837 . . . . . . . . . . . bmse001332 3 22 . 1 72.849152 . . . . . . . . . . . bmse001332 3 23 . 1 72.720016 . . . . . . . . . . . bmse001332 3 24 . 1 72.699127 . . . . . . . . . . . bmse001332 3 25 . 1 71.259842 . . . . . . . . . . . bmse001332 3 26 . 1 71.084991 . . . . . . . . . . . bmse001332 3 27 . 1 71.065384 . . . . . . . . . . . bmse001332 3 28 . 1 57.905251 . . . . . . . . . . . bmse001332 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 bmse001332 _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 . . . . . . bmse001332 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 . . bmse001332 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 . . . bmse001332 4 2 . . . bmse001332 4 3 . . . bmse001332 4 4 . . . bmse001332 4 5 . . . bmse001332 4 6 . . . bmse001332 4 7 . . . bmse001332 4 8 . . . bmse001332 4 9 . . . bmse001332 4 10 . . . bmse001332 4 11 . . . bmse001332 4 12 . . . bmse001332 4 13 . . . bmse001332 4 14 . . . bmse001332 4 15 . . . bmse001332 4 16 . . . bmse001332 4 17 . . . bmse001332 4 18 . . . bmse001332 4 19 . . . bmse001332 4 20 . . . bmse001332 4 21 . . . bmse001332 4 22 . . . bmse001332 4 23 . . . bmse001332 4 24 . . . bmse001332 4 25 . . . bmse001332 4 26 . . . bmse001332 4 27 . . . bmse001332 4 28 . . . bmse001332 4 29 . . . bmse001332 4 30 . . . bmse001332 4 31 . . . bmse001332 4 32 . . . bmse001332 4 33 . . . bmse001332 4 34 . . . bmse001332 4 35 . . . bmse001332 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 . 6.364982 . 'relative height' bmse001332 4 2 . 5.197507 . 'relative height' bmse001332 4 3 . 12.85678 . 'relative height' bmse001332 4 4 . 9.863581 . 'relative height' bmse001332 4 5 . 8.030448 . 'relative height' bmse001332 4 6 . 3.761101 . 'relative height' bmse001332 4 7 . 6.893756 . 'relative height' bmse001332 4 8 . 5.376833 . 'relative height' bmse001332 4 9 . 3.763984 . 'relative height' bmse001332 4 10 . 6.975425 . 'relative height' bmse001332 4 11 . 9.016712 . 'relative height' bmse001332 4 12 . 11.4044 . 'relative height' bmse001332 4 13 . 9.200718 . 'relative height' bmse001332 4 14 . 8.423786 . 'relative height' bmse001332 4 15 . 10.74466 . 'relative height' bmse001332 4 16 . 6.305672 . 'relative height' bmse001332 4 17 . 9.120181 . 'relative height' bmse001332 4 18 . 10.3933 . 'relative height' bmse001332 4 19 . 8.672841 . 'relative height' bmse001332 4 20 . 5.061434 . 'relative height' bmse001332 4 21 . 5.45728 . 'relative height' bmse001332 4 22 . 12.34594 . 'relative height' bmse001332 4 23 . 5.25293 . 'relative height' bmse001332 4 24 . 4.15208 . 'relative height' bmse001332 4 25 . 7.116521 . 'relative height' bmse001332 4 26 . 11.9514 . 'relative height' bmse001332 4 27 . 4.167764 . 'relative height' bmse001332 4 28 . 7.177855 . 'relative height' bmse001332 4 29 . -15.0 . 'relative height' bmse001332 4 30 . -9.595058 . 'relative height' bmse001332 4 31 . -6.02766 . 'relative height' bmse001332 4 32 . -4.901046 . 'relative height' bmse001332 4 33 . -9.519865 . 'relative height' bmse001332 4 34 . 10.2546 . 'relative height' bmse001332 4 35 . 12.70842 . 'relative height' bmse001332 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 . 1 105.646164 . . . . . . . . . . . bmse001332 4 2 . 1 105.619492 . . . . . . . . . . . bmse001332 4 3 . 1 105.576248 . . . . . . . . . . . bmse001332 4 4 . 1 105.523079 . . . . . . . . . . . bmse001332 4 5 . 1 98.465431 . . . . . . . . . . . bmse001332 4 6 . 1 94.532372 . . . . . . . . . . . bmse001332 4 7 . 1 84.785233 . . . . . . . . . . . bmse001332 4 8 . 1 84.771736 . . . . . . . . . . . bmse001332 4 9 . 1 81.030884 . . . . . . . . . . . bmse001332 4 10 . 1 80.918365 . . . . . . . . . . . bmse001332 4 11 . 1 80.797493 . . . . . . . . . . . bmse001332 4 12 . 1 78.08062 . . . . . . . . . . . bmse001332 4 13 . 1 77.612885 . . . . . . . . . . . bmse001332 4 14 . 1 77.530006 . . . . . . . . . . . bmse001332 4 15 . 1 77.276184 . . . . . . . . . . . bmse001332 4 16 . 1 77.064659 . . . . . . . . . . . bmse001332 4 17 . 1 76.496468 . . . . . . . . . . . bmse001332 4 18 . 1 75.207764 . . . . . . . . . . . bmse001332 4 19 . 1 74.886734 . . . . . . . . . . . bmse001332 4 20 . 1 74.118851 . . . . . . . . . . . bmse001332 4 21 . 1 73.8368 . . . . . . . . . . . bmse001332 4 22 . 1 73.685921 . . . . . . . . . . . bmse001332 4 23 . 1 72.847023 . . . . . . . . . . . bmse001332 4 24 . 1 72.72184 . . . . . . . . . . . bmse001332 4 25 . 1 72.696198 . . . . . . . . . . . bmse001332 4 26 . 1 71.257584 . . . . . . . . . . . bmse001332 4 27 . 1 71.08593 . . . . . . . . . . . bmse001332 4 28 . 1 71.062706 . . . . . . . . . . . bmse001332 4 29 . 1 63.757023 . . . . . . . . . . . bmse001332 4 30 . 1 63.692524 . . . . . . . . . . . bmse001332 4 31 . 1 62.754883 . . . . . . . . . . . bmse001332 4 32 . 1 62.62112 . . . . . . . . . . . bmse001332 4 33 . 1 62.540371 . . . . . . . . . . . bmse001332 4 34 . 1 57.903152 . . . . . . . . . . . bmse001332 4 35 . 1 24.910305 . . . . . . . . . . . bmse001332 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 bmse001332 _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 . . . . . . bmse001332 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001332 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 . . bmse001332 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 . . . bmse001332 5 2 . . . bmse001332 5 3 . . . bmse001332 5 4 . . . bmse001332 5 5 . . . bmse001332 5 6 . . . bmse001332 5 7 . . . bmse001332 5 8 . . . bmse001332 5 9 . . . bmse001332 5 10 . . . bmse001332 5 11 . . . bmse001332 5 12 . . . bmse001332 5 13 . . . bmse001332 5 14 . . . bmse001332 5 15 . . . bmse001332 5 16 . . . bmse001332 5 17 . . . bmse001332 5 18 . . . bmse001332 5 19 . . . bmse001332 5 20 . . . bmse001332 5 21 . . . bmse001332 5 22 . . . bmse001332 5 23 . . . bmse001332 5 24 . . . bmse001332 5 25 . . . bmse001332 5 26 . . . bmse001332 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 . 129772.9609375 . 'relative height' bmse001332 5 2 . 103416.484375 . 'relative height' bmse001332 5 3 . 126870.2841796875 . 'relative height' bmse001332 5 4 . 70434.947265625 . 'relative height' bmse001332 5 5 . 43664.685546875 . 'relative height' bmse001332 5 6 . 103703.4267578125 . 'relative height' bmse001332 5 7 . 105162.232421875 . 'relative height' bmse001332 5 8 . 98556.7646484375 . 'relative height' bmse001332 5 9 . 96412.5703125 . 'relative height' bmse001332 5 10 . 157163.78125 . 'relative height' bmse001332 5 11 . 75066.666015625 . 'relative height' bmse001332 5 12 . 82440.3056640625 . 'relative height' bmse001332 5 13 . 103756.796875 . 'relative height' bmse001332 5 14 . 102987.876953125 . 'relative height' bmse001332 5 15 . 44345.375 . 'relative height' bmse001332 5 16 . 107046.5263671875 . 'relative height' bmse001332 5 17 . 76127.7421875 . 'relative height' bmse001332 5 18 . 49639.76171875 . 'relative height' bmse001332 5 19 . 154196.826171875 . 'relative height' bmse001332 5 20 . 171150.7060546875 . 'relative height' bmse001332 5 21 . 404815.6337890625 . 'relative height' bmse001332 5 22 . 63917.7568359375 . 'relative height' bmse001332 5 23 . 177094.3935546875 . 'relative height' bmse001332 5 24 . 170126.9111328125 . 'relative height' bmse001332 5 25 . 77838.1162109375 . 'relative height' bmse001332 5 26 . 341550.72265625 . 'relative height' bmse001332 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 . 1 105.53380905466307 . . . . . . . . . . . bmse001332 5 1 . 2 4.44344213470593 . . . . . . . . . . . bmse001332 5 2 . 1 105.57425896231146 . . . . . . . . . . . bmse001332 5 2 . 2 4.4794538224252936 . . . . . . . . . . . bmse001332 5 3 . 1 105.45290923936628 . . . . . . . . . . . bmse001332 5 3 . 2 4.703526546012446 . . . . . . . . . . . bmse001332 5 4 . 1 98.4955251238423 . . . . . . . . . . . bmse001332 5 4 . 2 4.65751161170437 . . . . . . . . . . . bmse001332 5 5 . 1 94.61233398959637 . . . . . . . . . . . bmse001332 5 5 . 2 5.21769342067225 . . . . . . . . . . . bmse001332 5 6 . 1 84.66099382065893 . . . . . . . . . . . bmse001332 5 6 . 2 3.7227532716304905 . . . . . . . . . . . bmse001332 5 7 . 1 80.85810676391358 . . . . . . . . . . . bmse001332 5 7 . 2 3.6330883846242252 . . . . . . . . . . . bmse001332 5 8 . 1 80.73342194238094 . . . . . . . . . . . bmse001332 5 8 . 2 3.7327160368534087 . . . . . . . . . . . bmse001332 5 9 . 1 77.80332863636403 . . . . . . . . . . . bmse001332 5 9 . 2 3.7426788020763273 . . . . . . . . . . . bmse001332 5 10 . 1 77.30458935023348 . . . . . . . . . . . bmse001332 5 10 . 2 3.5832745585096335 . . . . . . . . . . . bmse001332 5 11 . 1 77.24224693946718 . . . . . . . . . . . bmse001332 5 11 . 2 3.636409306365198 . . . . . . . . . . . bmse001332 5 12 . 1 76.36945318873873 . . . . . . . . . . . bmse001332 5 12 . 2 3.284391601822083 . . . . . . . . . . . bmse001332 5 13 . 1 75.06026256264607 . . . . . . . . . . . bmse001332 5 13 . 2 3.6629766802929806 . . . . . . . . . . . bmse001332 5 14 . 1 74.87323533034711 . . . . . . . . . . . bmse001332 5 14 . 2 3.7293951151124363 . . . . . . . . . . . bmse001332 5 15 . 1 74.06278399038499 . . . . . . . . . . . bmse001332 5 15 . 2 3.819060002118701 . . . . . . . . . . . bmse001332 5 16 . 1 73.62638711502076 . . . . . . . . . . . bmse001332 5 16 . 2 3.5401025758769875 . . . . . . . . . . . bmse001332 5 17 . 1 72.69125095352601 . . . . . . . . . . . bmse001332 5 17 . 2 3.5865954802506064 . . . . . . . . . . . bmse001332 5 18 . 1 72.62890854275969 . . . . . . . . . . . bmse001332 5 18 . 2 3.9419341065346942 . . . . . . . . . . . bmse001332 5 19 . 1 71.25737550590071 . . . . . . . . . . . bmse001332 5 19 . 2 3.9253294978298303 . . . . . . . . . . . bmse001332 5 20 . 1 71.00800586283545 . . . . . . . . . . . bmse001332 5 20 . 2 4.161114941438898 . . . . . . . . . . . bmse001332 5 21 . 1 63.77628621394263 . . . . . . . . . . . bmse001332 5 21 . 2 3.7493206455582726 . . . . . . . . . . . bmse001332 5 22 . 1 62.77880764168155 . . . . . . . . . . . bmse001332 5 22 . 2 3.789171706449946 . . . . . . . . . . . bmse001332 5 23 . 1 62.52943799861628 . . . . . . . . . . . bmse001332 5 23 . 2 3.852269219528429 . . . . . . . . . . . bmse001332 5 24 . 1 62.52943799861628 . . . . . . . . . . . bmse001332 5 24 . 2 3.94857595001664 . . . . . . . . . . . bmse001332 5 25 . 1 57.853757191142485 . . . . . . . . . . . bmse001332 5 25 . 2 3.7991344716728643 . . . . . . . . . . . bmse001332 5 26 . 1 24.840434122114573 . . . . . . . . . . . bmse001332 5 26 . 2 2.0300418003193936 . . . . . . . . . . . bmse001332 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 bmse001332 _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 . . . . . . bmse001332 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 . . bmse001332 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 . . . bmse001332 6 2 . . . bmse001332 6 3 . . . bmse001332 6 4 . . . bmse001332 6 5 . . . bmse001332 6 6 . . . bmse001332 6 7 . . . bmse001332 6 8 . . . bmse001332 6 9 . . . bmse001332 6 10 . . . bmse001332 6 11 . . . bmse001332 6 12 . . . bmse001332 6 13 . . . bmse001332 6 14 . . . bmse001332 6 15 . . . bmse001332 6 16 . . . bmse001332 6 17 . . . bmse001332 6 18 . . . bmse001332 6 19 . . . bmse001332 6 20 . . . bmse001332 6 21 . . . bmse001332 6 22 . . . bmse001332 6 23 . . . bmse001332 6 24 . . . bmse001332 6 25 . . . bmse001332 6 26 . . . bmse001332 6 27 . . . bmse001332 6 28 . . . bmse001332 6 29 . . . bmse001332 6 30 . . . bmse001332 6 31 . . . bmse001332 6 32 . . . bmse001332 6 33 . . . bmse001332 6 34 . . . bmse001332 6 35 . . . bmse001332 6 36 . . . bmse001332 6 37 . . . bmse001332 6 38 . . . bmse001332 6 39 . . . bmse001332 6 40 . . . bmse001332 6 41 . . . bmse001332 6 42 . . . bmse001332 6 43 . . . bmse001332 6 44 . . . bmse001332 6 45 . . . bmse001332 6 46 . . . bmse001332 6 47 . . . bmse001332 6 48 . . . bmse001332 6 49 . . . bmse001332 6 50 . . . bmse001332 6 51 . . . bmse001332 6 52 . . . bmse001332 6 53 . . . bmse001332 6 54 . . . bmse001332 6 55 . . . bmse001332 6 56 . . . bmse001332 6 57 . . . bmse001332 6 58 . . . bmse001332 6 59 . . . bmse001332 6 60 . . . bmse001332 6 61 . . . bmse001332 6 62 . . . bmse001332 6 63 . . . bmse001332 6 64 . . . bmse001332 6 65 . . . bmse001332 6 66 . . . bmse001332 6 67 . . . bmse001332 6 68 . . . bmse001332 6 69 . . . bmse001332 6 70 . . . bmse001332 6 71 . . . bmse001332 6 72 . . . bmse001332 6 73 . . . bmse001332 6 74 . . . bmse001332 6 75 . . . bmse001332 6 76 . . . bmse001332 6 77 . . . bmse001332 6 78 . . . bmse001332 6 79 . . . bmse001332 6 80 . . . bmse001332 6 81 . . . bmse001332 6 82 . . . bmse001332 6 83 . . . bmse001332 6 84 . . . bmse001332 6 85 . . . bmse001332 6 86 . . . bmse001332 6 87 . . . bmse001332 6 88 . . . bmse001332 6 89 . . . bmse001332 6 90 . . . bmse001332 6 91 . . . bmse001332 6 92 . . . bmse001332 6 93 . . . bmse001332 6 94 . . . bmse001332 6 95 . . . bmse001332 6 96 . . . bmse001332 6 97 . . . bmse001332 6 98 . . . bmse001332 6 99 . . . bmse001332 6 100 . . . bmse001332 6 101 . . . bmse001332 6 102 . . . bmse001332 6 103 . . . bmse001332 6 104 . . . bmse001332 6 105 . . . bmse001332 6 106 . . . bmse001332 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 . 0.03652937 . 'relative height' bmse001332 6 2 . 0.1201204 . 'relative height' bmse001332 6 3 . 0.06510026 . 'relative height' bmse001332 6 4 . 0.1283165 . 'relative height' bmse001332 6 5 . 0.05959271 . 'relative height' bmse001332 6 6 . 0.06217747 . 'relative height' bmse001332 6 7 . 0.1633189 . 'relative height' bmse001332 6 8 . 0.1659846 . 'relative height' bmse001332 6 9 . 0.1528696 . 'relative height' bmse001332 6 10 . 0.1471078 . 'relative height' bmse001332 6 11 . 0.1716221 . 'relative height' bmse001332 6 12 . 0.0531228 . 'relative height' bmse001332 6 13 . 0.05517134 . 'relative height' bmse001332 6 14 . 0.05593734 . 'relative height' bmse001332 6 15 . 0.09001647 . 'relative height' bmse001332 6 16 . 0.067319 . 'relative height' bmse001332 6 17 . 0.07489449 . 'relative height' bmse001332 6 18 . 0.08442937 . 'relative height' bmse001332 6 19 . 0.08028923 . 'relative height' bmse001332 6 20 . 0.06999583 . 'relative height' bmse001332 6 21 . 0.08652796 . 'relative height' bmse001332 6 22 . 0.05508643 . 'relative height' bmse001332 6 23 . 0.04682478 . 'relative height' bmse001332 6 24 . 0.08507341 . 'relative height' bmse001332 6 25 . 0.05617206 . 'relative height' bmse001332 6 26 . 0.1341656 . 'relative height' bmse001332 6 27 . 0.1320033 . 'relative height' bmse001332 6 28 . 0.07030109 . 'relative height' bmse001332 6 29 . 0.1451023 . 'relative height' bmse001332 6 30 . 0.07772319 . 'relative height' bmse001332 6 31 . 0.1644697 . 'relative height' bmse001332 6 32 . 0.1724514 . 'relative height' bmse001332 6 33 . 0.03419652 . 'relative height' bmse001332 6 34 . 0.1293284 . 'relative height' bmse001332 6 35 . 0.1394326 . 'relative height' bmse001332 6 36 . 0.03661829 . 'relative height' bmse001332 6 37 . 0.03957264 . 'relative height' bmse001332 6 38 . 0.1070862 . 'relative height' bmse001332 6 39 . 0.1208884 . 'relative height' bmse001332 6 40 . 0.11321 . 'relative height' bmse001332 6 41 . 0.1049422 . 'relative height' bmse001332 6 42 . 0.1212364 . 'relative height' bmse001332 6 43 . 0.1125484 . 'relative height' bmse001332 6 44 . 0.1192921 . 'relative height' bmse001332 6 45 . 0.1159732 . 'relative height' bmse001332 6 46 . 0.0559837 . 'relative height' bmse001332 6 47 . 0.07644131 . 'relative height' bmse001332 6 48 . 0.09400451 . 'relative height' bmse001332 6 49 . 0.08992845 . 'relative height' bmse001332 6 50 . 0.07328761 . 'relative height' bmse001332 6 51 . 0.1170002 . 'relative height' bmse001332 6 52 . 0.0780567 . 'relative height' bmse001332 6 53 . 0.06539206 . 'relative height' bmse001332 6 54 . 0.1100892 . 'relative height' bmse001332 6 55 . 0.07920986 . 'relative height' bmse001332 6 56 . 0.1335724 . 'relative height' bmse001332 6 57 . 0.1974115 . 'relative height' bmse001332 6 58 . 0.1871868 . 'relative height' bmse001332 6 59 . 0.1307272 . 'relative height' bmse001332 6 60 . 0.2067872 . 'relative height' bmse001332 6 61 . 0.2116702 . 'relative height' bmse001332 6 62 . 0.09578769 . 'relative height' bmse001332 6 63 . 0.09539679 . 'relative height' bmse001332 6 64 . 0.1623394 . 'relative height' bmse001332 6 65 . 0.1836605 . 'relative height' bmse001332 6 66 . 0.1804941 . 'relative height' bmse001332 6 67 . 0.2162169 . 'relative height' bmse001332 6 68 . 0.2234376 . 'relative height' bmse001332 6 69 . 0.2996041 . 'relative height' bmse001332 6 70 . 0.4164382 . 'relative height' bmse001332 6 71 . 0.3676999 . 'relative height' bmse001332 6 72 . 0.299257 . 'relative height' bmse001332 6 73 . 0.3132327 . 'relative height' bmse001332 6 74 . 0.3198946 . 'relative height' bmse001332 6 75 . 0.2388262 . 'relative height' bmse001332 6 76 . 0.3650562 . 'relative height' bmse001332 6 77 . 0.2050529 . 'relative height' bmse001332 6 78 . 0.1939494 . 'relative height' bmse001332 6 79 . 0.0863956 . 'relative height' bmse001332 6 80 . 0.1006265 . 'relative height' bmse001332 6 81 . 0.08133714 . 'relative height' bmse001332 6 82 . 0.08585163 . 'relative height' bmse001332 6 83 . 0.07089608 . 'relative height' bmse001332 6 84 . 0.07023989 . 'relative height' bmse001332 6 85 . 0.06906067 . 'relative height' bmse001332 6 86 . 0.2158764 . 'relative height' bmse001332 6 87 . 0.1926836 . 'relative height' bmse001332 6 88 . 0.1925186 . 'relative height' bmse001332 6 89 . 0.4182186 . 'relative height' bmse001332 6 90 . 0.4269114 . 'relative height' bmse001332 6 91 . 0.5006687 . 'relative height' bmse001332 6 92 . 0.2205793 . 'relative height' bmse001332 6 93 . 0.07824137 . 'relative height' bmse001332 6 94 . 0.07545002 . 'relative height' bmse001332 6 95 . 0.08130956 . 'relative height' bmse001332 6 96 . 0.1033647 . 'relative height' bmse001332 6 97 . 0.0794809 . 'relative height' bmse001332 6 98 . 0.07108634 . 'relative height' bmse001332 6 99 . 0.06805397 . 'relative height' bmse001332 6 100 . 0.07613961 . 'relative height' bmse001332 6 101 . 0.1774802 . 'relative height' bmse001332 6 102 . 0.2533171 . 'relative height' bmse001332 6 103 . 0.1988211 . 'relative height' bmse001332 6 104 . 0.1100741 . 'relative height' bmse001332 6 105 . 0.03485832 . 'relative height' bmse001332 6 106 . 1.306733 . 'relative height' bmse001332 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 7.724623 . . . . . . . . . . . bmse001332 6 2 . 1 7.714271 . . . . . . . . . . . bmse001332 6 3 . 1 7.708301 . . . . . . . . . . . bmse001332 6 4 . 1 7.697184 . . . . . . . . . . . bmse001332 6 5 . 1 6.700497 . . . . . . . . . . . bmse001332 6 6 . 1 6.687502 . . . . . . . . . . . bmse001332 6 7 . 1 6.359628 . . . . . . . . . . . bmse001332 6 8 . 1 6.350646 . . . . . . . . . . . bmse001332 6 9 . 1 5.112075 . . . . . . . . . . . bmse001332 6 10 . 1 5.108271 . . . . . . . . . . . bmse001332 6 11 . 1 5.103326 . . . . . . . . . . . bmse001332 6 12 . 1 5.012833 . . . . . . . . . . . bmse001332 6 13 . 1 5.002985 . . . . . . . . . . . bmse001332 6 14 . 1 4.902039 . . . . . . . . . . . bmse001332 6 15 . 1 4.893688 . . . . . . . . . . . bmse001332 6 16 . 1 4.885685 . . . . . . . . . . . bmse001332 6 17 . 1 4.847765 . . . . . . . . . . . bmse001332 6 18 . 1 4.840246 . . . . . . . . . . . bmse001332 6 19 . 1 4.828308 . . . . . . . . . . . bmse001332 6 20 . 1 4.822325 . . . . . . . . . . . bmse001332 6 21 . 1 4.817685 . . . . . . . . . . . bmse001332 6 22 . 1 4.577061 . . . . . . . . . . . bmse001332 6 23 . 1 4.573964 . . . . . . . . . . . bmse001332 6 24 . 1 4.564902 . . . . . . . . . . . bmse001332 6 25 . 1 4.552477 . . . . . . . . . . . bmse001332 6 26 . 1 4.541871 . . . . . . . . . . . bmse001332 6 27 . 1 4.532712 . . . . . . . . . . . bmse001332 6 28 . 1 4.511537 . . . . . . . . . . . bmse001332 6 29 . 1 4.499617 . . . . . . . . . . . bmse001332 6 30 . 1 4.487333 . . . . . . . . . . . bmse001332 6 31 . 1 4.415211 . . . . . . . . . . . bmse001332 6 32 . 1 4.412545 . . . . . . . . . . . bmse001332 6 33 . 1 4.327567 . . . . . . . . . . . bmse001332 6 34 . 1 4.289588 . . . . . . . . . . . bmse001332 6 35 . 1 4.279952 . . . . . . . . . . . bmse001332 6 36 . 1 4.253412 . . . . . . . . . . . bmse001332 6 37 . 1 4.239066 . . . . . . . . . . . bmse001332 6 38 . 1 4.22725 . . . . . . . . . . . bmse001332 6 39 . 1 4.212896 . . . . . . . . . . . bmse001332 6 40 . 1 4.198568 . . . . . . . . . . . bmse001332 6 41 . 1 4.191148 . . . . . . . . . . . bmse001332 6 42 . 1 4.183767 . . . . . . . . . . . bmse001332 6 43 . 1 3.841928 . . . . . . . . . . . bmse001332 6 44 . 1 3.836839 . . . . . . . . . . . bmse001332 6 45 . 1 3.832955 . . . . . . . . . . . bmse001332 6 46 . 1 3.764473 . . . . . . . . . . . bmse001332 6 47 . 1 3.752808 . . . . . . . . . . . bmse001332 6 48 . 1 3.743486 . . . . . . . . . . . bmse001332 6 49 . 1 3.730256 . . . . . . . . . . . bmse001332 6 50 . 1 3.722429 . . . . . . . . . . . bmse001332 6 51 . 1 3.71579 . . . . . . . . . . . bmse001332 6 52 . 1 3.709033 . . . . . . . . . . . bmse001332 6 53 . 1 3.702745 . . . . . . . . . . . bmse001332 6 54 . 1 3.696153 . . . . . . . . . . . bmse001332 6 55 . 1 3.689368 . . . . . . . . . . . bmse001332 6 56 . 1 3.649341 . . . . . . . . . . . bmse001332 6 57 . 1 3.637145 . . . . . . . . . . . bmse001332 6 58 . 1 3.630631 . . . . . . . . . . . bmse001332 6 59 . 1 3.610905 . . . . . . . . . . . bmse001332 6 60 . 1 3.600705 . . . . . . . . . . . bmse001332 6 61 . 1 3.59471 . . . . . . . . . . . bmse001332 6 62 . 1 3.574154 . . . . . . . . . . . bmse001332 6 63 . 1 3.571808 . . . . . . . . . . . bmse001332 6 64 . 1 3.554188 . . . . . . . . . . . bmse001332 6 65 . 1 3.535505 . . . . . . . . . . . bmse001332 6 66 . 1 3.527371 . . . . . . . . . . . bmse001332 6 67 . 1 3.518623 . . . . . . . . . . . bmse001332 6 68 . 1 3.509308 . . . . . . . . . . . bmse001332 6 69 . 1 3.500113 . . . . . . . . . . . bmse001332 6 70 . 1 3.489931 . . . . . . . . . . . bmse001332 6 71 . 1 3.479191 . . . . . . . . . . . bmse001332 6 72 . 1 3.473894 . . . . . . . . . . . bmse001332 6 73 . 1 3.467538 . . . . . . . . . . . bmse001332 6 74 . 1 3.460017 . . . . . . . . . . . bmse001332 6 75 . 1 3.450971 . . . . . . . . . . . bmse001332 6 76 . 1 3.437933 . . . . . . . . . . . bmse001332 6 77 . 1 3.426153 . . . . . . . . . . . bmse001332 6 78 . 1 3.420454 . . . . . . . . . . . bmse001332 6 79 . 1 3.407651 . . . . . . . . . . . bmse001332 6 80 . 1 3.403451 . . . . . . . . . . . bmse001332 6 81 . 1 3.399897 . . . . . . . . . . . bmse001332 6 82 . 1 3.398027 . . . . . . . . . . . bmse001332 6 83 . 1 3.395008 . . . . . . . . . . . bmse001332 6 84 . 1 3.394153 . . . . . . . . . . . bmse001332 6 85 . 1 3.393092 . . . . . . . . . . . bmse001332 6 86 . 1 3.334414 . . . . . . . . . . . bmse001332 6 87 . 1 3.327452 . . . . . . . . . . . bmse001332 6 88 . 1 3.324547 . . . . . . . . . . . bmse001332 6 89 . 1 3.304993 . . . . . . . . . . . bmse001332 6 90 . 1 3.294684 . . . . . . . . . . . bmse001332 6 91 . 1 3.277085 . . . . . . . . . . . bmse001332 6 92 . 1 3.258455 . . . . . . . . . . . bmse001332 6 93 . 1 3.184005 . . . . . . . . . . . bmse001332 6 94 . 1 3.177287 . . . . . . . . . . . bmse001332 6 95 . 1 3.170015 . . . . . . . . . . . bmse001332 6 96 . 1 3.164359 . . . . . . . . . . . bmse001332 6 97 . 1 3.15905 . . . . . . . . . . . bmse001332 6 98 . 1 3.151891 . . . . . . . . . . . bmse001332 6 99 . 1 3.144819 . . . . . . . . . . . bmse001332 6 100 . 1 2.512054 . . . . . . . . . . . bmse001332 6 101 . 1 2.508529 . . . . . . . . . . . bmse001332 6 102 . 1 2.504916 . . . . . . . . . . . bmse001332 6 103 . 1 2.501312 . . . . . . . . . . . bmse001332 6 104 . 1 2.497814 . . . . . . . . . . . bmse001332 6 105 . 1 1.92054 . . . . . . . . . . . bmse001332 6 106 . 1 1.809359 . . . . . . . . . . . bmse001332 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 bmse001332 _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 . . . . . . bmse001332 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 . . bmse001332 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 . . . bmse001332 7 2 . . . bmse001332 7 3 . . . bmse001332 7 4 . . . bmse001332 7 5 . . . bmse001332 7 6 . . . bmse001332 7 7 . . . bmse001332 7 8 . . . bmse001332 7 9 . . . bmse001332 7 10 . . . bmse001332 7 11 . . . bmse001332 7 12 . . . bmse001332 7 13 . . . bmse001332 7 14 . . . bmse001332 7 15 . . . bmse001332 7 16 . . . bmse001332 7 17 . . . bmse001332 7 18 . . . bmse001332 7 19 . . . bmse001332 7 20 . . . bmse001332 7 21 . . . bmse001332 7 22 . . . bmse001332 7 23 . . . bmse001332 7 24 . . . bmse001332 7 25 . . . bmse001332 7 26 . . . bmse001332 7 27 . . . bmse001332 7 28 . . . bmse001332 7 29 . . . bmse001332 7 30 . . . bmse001332 7 31 . . . bmse001332 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 . 0.1414237 . 'relative height' bmse001332 7 2 . 0.1701753 . 'relative height' bmse001332 7 3 . 0.1228459 . 'relative height' bmse001332 7 4 . 0.04463725 . 'relative height' bmse001332 7 5 . 0.1205259 . 'relative height' bmse001332 7 6 . 0.039931 . 'relative height' bmse001332 7 7 . 0.1098927 . 'relative height' bmse001332 7 8 . 0.03811971 . 'relative height' bmse001332 7 9 . 0.1185307 . 'relative height' bmse001332 7 10 . 0.1370377 . 'relative height' bmse001332 7 11 . 0.1300176 . 'relative height' bmse001332 7 12 . 0.0358607 . 'relative height' bmse001332 7 13 . 0.1885165 . 'relative height' bmse001332 7 14 . 0.1384622 . 'relative height' bmse001332 7 15 . 0.04125267 . 'relative height' bmse001332 7 16 . 0.1449464 . 'relative height' bmse001332 7 17 . 0.04620788 . 'relative height' bmse001332 7 18 . 0.04018306 . 'relative height' bmse001332 7 19 . 0.1795438 . 'relative height' bmse001332 7 20 . 0.2491889 . 'relative height' bmse001332 7 21 . 0.1375106 . 'relative height' bmse001332 7 22 . 0.179307 . 'relative height' bmse001332 7 23 . 0.1381446 . 'relative height' bmse001332 7 24 . 0.1244798 . 'relative height' bmse001332 7 25 . 0.1481039 . 'relative height' bmse001332 7 26 . 0.1181821 . 'relative height' bmse001332 7 27 . 0.2965396 . 'relative height' bmse001332 7 28 . 0.1490789 . 'relative height' bmse001332 7 29 . 0.2060182 . 'relative height' bmse001332 7 30 . 0.1323347 . 'relative height' bmse001332 7 31 . 0.2357088 . 'relative height' bmse001332 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 . 1 169.597656 . . . . . . . . . . . bmse001332 7 2 . 1 104.097931 . . . . . . . . . . . bmse001332 7 3 . 1 103.601357 . . . . . . . . . . . bmse001332 7 4 . 1 103.552109 . . . . . . . . . . . bmse001332 7 5 . 1 102.139557 . . . . . . . . . . . bmse001332 7 6 . 1 96.649979 . . . . . . . . . . . bmse001332 7 7 . 1 92.060905 . . . . . . . . . . . bmse001332 7 8 . 1 82.01693 . . . . . . . . . . . bmse001332 7 9 . 1 81.95945 . . . . . . . . . . . bmse001332 7 10 . 1 81.43663 . . . . . . . . . . . bmse001332 7 11 . 1 81.29351 . . . . . . . . . . . bmse001332 7 12 . 1 80.948441 . . . . . . . . . . . bmse001332 7 13 . 1 75.607552 . . . . . . . . . . . bmse001332 7 14 . 1 75.243858 . . . . . . . . . . . bmse001332 7 15 . 1 74.990852 . . . . . . . . . . . bmse001332 7 16 . 1 74.870094 . . . . . . . . . . . bmse001332 7 17 . 1 74.711777 . . . . . . . . . . . bmse001332 7 18 . 1 74.504784 . . . . . . . . . . . bmse001332 7 19 . 1 73.226608 . . . . . . . . . . . bmse001332 7 20 . 1 72.136108 . . . . . . . . . . . bmse001332 7 21 . 1 71.35498 . . . . . . . . . . . bmse001332 7 22 . 1 70.602333 . . . . . . . . . . . bmse001332 7 23 . 1 69.799446 . . . . . . . . . . . bmse001332 7 24 . 1 69.582947 . . . . . . . . . . . bmse001332 7 25 . 1 68.224266 . . . . . . . . . . . bmse001332 7 26 . 1 67.334656 . . . . . . . . . . . bmse001332 7 27 . 1 60.54464 . . . . . . . . . . . bmse001332 7 28 . 1 60.47657 . . . . . . . . . . . bmse001332 7 29 . 1 60.364414 . . . . . . . . . . . bmse001332 7 30 . 1 55.513706 . . . . . . . . . . . bmse001332 7 31 . 1 23.236448 . . . . . . . . . . . bmse001332 7 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 6 169.597656 1 . 1 1 1 BMET001332 C6 . . . bmse001332 7 6 1 . . . . 23 96.649979 1 . 1 1 1 BMET001332 C23 . . . bmse001332 7 8 1 . . . . 22 82.01693 1 . 1 1 1 BMET001332 C22 . . . bmse001332 7 30 1 . . . . 11 55.513706 1 . 1 1 1 BMET001332 C11 . . . bmse001332 7 31 1 . . . . 1 23.236448 1 . 1 1 1 BMET001332 C1 . . . bmse001332 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 bmse001332 _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 . . . . . . bmse001332 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 . . bmse001332 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 . . . bmse001332 8 2 . . . bmse001332 8 3 . . . bmse001332 8 4 . . . bmse001332 8 5 . . . bmse001332 8 6 . . . bmse001332 8 7 . . . bmse001332 8 8 . . . bmse001332 8 9 . . . bmse001332 8 10 . . . bmse001332 8 11 . . . bmse001332 8 12 . . . bmse001332 8 13 . . . bmse001332 8 14 . . . bmse001332 8 15 . . . bmse001332 8 16 . . . bmse001332 8 17 . . . bmse001332 8 18 . . . bmse001332 8 19 . . . bmse001332 8 20 . . . bmse001332 8 21 . . . bmse001332 8 22 . . . bmse001332 8 23 . . . bmse001332 8 24 . . . bmse001332 8 25 . . . bmse001332 8 26 . . . bmse001332 8 27 . . . bmse001332 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 . 10.27897 . 'relative height' bmse001332 8 2 . 7.63904 . 'relative height' bmse001332 8 3 . 2.540918 . 'relative height' bmse001332 8 4 . 7.477351 . 'relative height' bmse001332 8 5 . 2.379427 . 'relative height' bmse001332 8 6 . 7.355591 . 'relative height' bmse001332 8 7 . 2.22549 . 'relative height' bmse001332 8 8 . 7.104695 . 'relative height' bmse001332 8 9 . 8.198834 . 'relative height' bmse001332 8 10 . 7.620016 . 'relative height' bmse001332 8 11 . 2.010049 . 'relative height' bmse001332 8 12 . 10.91025 . 'relative height' bmse001332 8 13 . 8.580293 . 'relative height' bmse001332 8 14 . 2.337508 . 'relative height' bmse001332 8 15 . 8.838253 . 'relative height' bmse001332 8 16 . 2.45075 . 'relative height' bmse001332 8 17 . 2.414877 . 'relative height' bmse001332 8 18 . 10.51081 . 'relative height' bmse001332 8 19 . 15.0 . 'relative height' bmse001332 8 20 . 8.641385 . 'relative height' bmse001332 8 21 . 10.72994 . 'relative height' bmse001332 8 22 . 8.70557 . 'relative height' bmse001332 8 23 . 7.692112 . 'relative height' bmse001332 8 24 . 3.152541 . 'relative height' bmse001332 8 25 . 10.18494 . 'relative height' bmse001332 8 26 . 8.292283 . 'relative height' bmse001332 8 27 . 7.978619 . 'relative height' bmse001332 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 . 1 103.84182 . . . . . . . . . . . bmse001332 8 2 . 1 103.34639 . . . . . . . . . . . bmse001332 8 3 . 1 103.296127 . . . . . . . . . . . bmse001332 8 4 . 1 101.884033 . . . . . . . . . . . bmse001332 8 5 . 1 96.394981 . . . . . . . . . . . bmse001332 8 6 . 1 91.805443 . . . . . . . . . . . bmse001332 8 7 . 1 81.760292 . . . . . . . . . . . bmse001332 8 8 . 1 81.703751 . . . . . . . . . . . bmse001332 8 9 . 1 81.180931 . . . . . . . . . . . bmse001332 8 10 . 1 81.037529 . . . . . . . . . . . bmse001332 8 11 . 1 80.692421 . . . . . . . . . . . bmse001332 8 12 . 1 75.35157 . . . . . . . . . . . bmse001332 8 13 . 1 74.987183 . . . . . . . . . . . bmse001332 8 14 . 1 74.733871 . . . . . . . . . . . bmse001332 8 15 . 1 74.612984 . . . . . . . . . . . bmse001332 8 16 . 1 74.45562 . . . . . . . . . . . bmse001332 8 17 . 1 74.247749 . . . . . . . . . . . bmse001332 8 18 . 1 72.970039 . . . . . . . . . . . bmse001332 8 19 . 1 71.879715 . . . . . . . . . . . bmse001332 8 20 . 1 71.097961 . . . . . . . . . . . bmse001332 8 21 . 1 70.345963 . . . . . . . . . . . bmse001332 8 22 . 1 69.543007 . . . . . . . . . . . bmse001332 8 23 . 1 69.326439 . . . . . . . . . . . bmse001332 8 24 . 1 69.288177 . . . . . . . . . . . bmse001332 8 25 . 1 67.967659 . . . . . . . . . . . bmse001332 8 26 . 1 67.077957 . . . . . . . . . . . bmse001332 8 27 . 1 55.256401 . . . . . . . . . . . bmse001332 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 bmse001332 _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 . . . . . . bmse001332 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 . . bmse001332 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 . . . bmse001332 9 2 . . . bmse001332 9 3 . . . bmse001332 9 4 . . . bmse001332 9 5 . . . bmse001332 9 6 . . . bmse001332 9 7 . . . bmse001332 9 8 . . . bmse001332 9 9 . . . bmse001332 9 10 . . . bmse001332 9 11 . . . bmse001332 9 12 . . . bmse001332 9 13 . . . bmse001332 9 14 . . . bmse001332 9 15 . . . bmse001332 9 16 . . . bmse001332 9 17 . . . bmse001332 9 18 . . . bmse001332 9 19 . . . bmse001332 9 20 . . . bmse001332 9 21 . . . bmse001332 9 22 . . . bmse001332 9 23 . . . bmse001332 9 24 . . . bmse001332 9 25 . . . bmse001332 9 26 . . . bmse001332 9 27 . . . bmse001332 9 28 . . . bmse001332 9 29 . . . bmse001332 9 30 . . . bmse001332 9 31 . . . bmse001332 9 32 . . . bmse001332 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 . 7.409506 . 'relative height' bmse001332 9 2 . 4.930624 . 'relative height' bmse001332 9 3 . 1.719748 . 'relative height' bmse001332 9 4 . 4.891306 . 'relative height' bmse001332 9 5 . 1.60412 . 'relative height' bmse001332 9 6 . 4.784812 . 'relative height' bmse001332 9 7 . 1.353845 . 'relative height' bmse001332 9 8 . 4.670166 . 'relative height' bmse001332 9 9 . 5.096794 . 'relative height' bmse001332 9 10 . 5.04064 . 'relative height' bmse001332 9 11 . 1.341165 . 'relative height' bmse001332 9 12 . 7.496213 . 'relative height' bmse001332 9 13 . 5.790243 . 'relative height' bmse001332 9 14 . 1.539436 . 'relative height' bmse001332 9 15 . 5.804903 . 'relative height' bmse001332 9 16 . 1.550567 . 'relative height' bmse001332 9 17 . 1.727738 . 'relative height' bmse001332 9 18 . 7.486075 . 'relative height' bmse001332 9 19 . 9.777244 . 'relative height' bmse001332 9 20 . 6.194811 . 'relative height' bmse001332 9 21 . 7.675173 . 'relative height' bmse001332 9 22 . 6.213667 . 'relative height' bmse001332 9 23 . 5.340522 . 'relative height' bmse001332 9 24 . 1.832798 . 'relative height' bmse001332 9 25 . 6.897228 . 'relative height' bmse001332 9 26 . 5.378911 . 'relative height' bmse001332 9 27 . -14.30837 . 'relative height' bmse001332 9 28 . -8.12422 . 'relative height' bmse001332 9 29 . -8.085421 . 'relative height' bmse001332 9 30 . -10.16345 . 'relative height' bmse001332 9 31 . 5.082582 . 'relative height' bmse001332 9 32 . 15.0 . 'relative height' bmse001332 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 . 1 103.840164 . . . . . . . . . . . bmse001332 9 2 . 1 103.344017 . . . . . . . . . . . bmse001332 9 3 . 1 103.292755 . . . . . . . . . . . bmse001332 9 4 . 1 101.882339 . . . . . . . . . . . bmse001332 9 5 . 1 96.393364 . . . . . . . . . . . bmse001332 9 6 . 1 91.803596 . . . . . . . . . . . bmse001332 9 7 . 1 81.760452 . . . . . . . . . . . bmse001332 9 8 . 1 81.702835 . . . . . . . . . . . bmse001332 9 9 . 1 81.179993 . . . . . . . . . . . bmse001332 9 10 . 1 81.035645 . . . . . . . . . . . bmse001332 9 11 . 1 80.692017 . . . . . . . . . . . bmse001332 9 12 . 1 75.350937 . . . . . . . . . . . bmse001332 9 13 . 1 74.985641 . . . . . . . . . . . bmse001332 9 14 . 1 74.732704 . . . . . . . . . . . bmse001332 9 15 . 1 74.61145 . . . . . . . . . . . bmse001332 9 16 . 1 74.454781 . . . . . . . . . . . bmse001332 9 17 . 1 74.246948 . . . . . . . . . . . bmse001332 9 18 . 1 72.9692 . . . . . . . . . . . bmse001332 9 19 . 1 71.878296 . . . . . . . . . . . bmse001332 9 20 . 1 71.097031 . . . . . . . . . . . bmse001332 9 21 . 1 70.345291 . . . . . . . . . . . bmse001332 9 22 . 1 69.542557 . . . . . . . . . . . bmse001332 9 23 . 1 69.325935 . . . . . . . . . . . bmse001332 9 24 . 1 69.284607 . . . . . . . . . . . bmse001332 9 25 . 1 67.96711 . . . . . . . . . . . bmse001332 9 26 . 1 67.078026 . . . . . . . . . . . bmse001332 9 27 . 1 60.287174 . . . . . . . . . . . bmse001332 9 28 . 1 60.258549 . . . . . . . . . . . bmse001332 9 29 . 1 60.216461 . . . . . . . . . . . bmse001332 9 30 . 1 60.106342 . . . . . . . . . . . bmse001332 9 31 . 1 55.255783 . . . . . . . . . . . bmse001332 9 32 . 1 22.981371 . . . . . . . . . . . bmse001332 9 stop_ save_