data_bmse000484 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000484 _Entry.Title squalene _Entry.Version_type update _Entry.Submission_date 2008-04-18 _Entry.Accession_date 2008-04-18 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-04-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name squalene loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse000484 2 Mark Anderson E. ? bmse000484 3 John Markley L. ? bmse000484 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000484 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000484 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 30 bmse000484 "1H chemical shifts" 50 bmse000484 "1H chemical shifts" 50 bmse000484 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-04-18 2008-04-18 original BMRB "Original spectra from MMC" bmse000484 2 2008-06-17 2008-06-17 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000484 3 2008-07-09 2008-07-09 update BMRB "fixed misplaced 2D coordinates" bmse000484 4 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000484 5 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000484 6 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000484 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000484 8 2009-06-03 2009-06-03 update Author "Updated data with new 13C reference" bmse000484 9 2009-06-04 2009-06-04 update Author "Updated data with new 13C reference" bmse000484 10 2009-06-18 2009-06-18 update Author "removed previous assignments," bmse000484 11 2009-06-18 2009-06-18 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000484 12 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000484 13 2010-03-08 2010-03-08 update Author "updated peak lists and data because of new referencing" bmse000484 14 2010-11-11 2010-11-11 update BMRB "Reset sweep widths to those found in parameter files" bmse000484 15 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000484 16 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000484 17 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000484 18 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000484 19 2011-09-21 2011-09-21 update BMRB "Standardized Experiment_file data paths" bmse000484 20 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000484 21 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000484 22 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165269 to database loop" bmse000484 23 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000484 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000484 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _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.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000484 1 2 T. Barrett T. ? ? bmse000484 1 3 D. Benson D. A. ? bmse000484 1 4 S. Bryant S. H. ? bmse000484 1 5 K. Canese K. ? ? bmse000484 1 6 V. Chetvenin V. ? ? bmse000484 1 7 D. Church D. M. ? bmse000484 1 8 M. DiCuccio M. ? ? bmse000484 1 9 R. Edgar R. ? ? bmse000484 1 10 S. Federhen S. ? ? bmse000484 1 11 L. Geer L. Y. ? bmse000484 1 12 W. Helmberg W. ? ? bmse000484 1 13 Y. Kapustin Y. ? ? bmse000484 1 14 D. Kenton D. L. ? bmse000484 1 15 O. Khovayko O. ? ? bmse000484 1 16 D. Lipman D. J. ? bmse000484 1 17 T. Madden T. L. ? bmse000484 1 18 D. Maglott D. R. ? bmse000484 1 19 J. Ostell J. ? ? bmse000484 1 20 K. Pruitt K. D. ? bmse000484 1 21 G. Schuler G. D. ? bmse000484 1 22 L. Schriml L. M. ? bmse000484 1 23 E. Sequeira E. ? ? bmse000484 1 24 S. Sherry S. T. ? bmse000484 1 25 K. Sirotkin K. ? ? bmse000484 1 26 A. Souvorov A. ? ? bmse000484 1 27 G. Starchenko G. ? ? bmse000484 1 28 T. Suzek T. O. ? bmse000484 1 29 R. Tatusov R. ? ? bmse000484 1 30 T. Tatusova T. A. ? bmse000484 1 31 L. Bagner L. ? ? bmse000484 1 32 E. Yaschenko E. ? ? bmse000484 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000484 _Assembly.ID 1 _Assembly.Name squalene _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _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 squalene 1 $squalene yes native no no ? ? ? bmse000484 1 stop_ save_ save_squalene _Entity.Sf_category entity _Entity.Sf_framecode squalene _Entity.Entry_ID bmse000484 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name squalene _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000484 1 stop_ save_ 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 bmse000484 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $squalene . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000484 1 stop_ save_ 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 bmse000484 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $squalene . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000484 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000484 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name squalene _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000484 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18?,29-23?,30-24? ; _Chem_comp.Mon_nstd_flag ? _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.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C30 H50' _Chem_comp.Formula_weight 410.718 _Chem_comp.Formula_mono_iso_wt_nat 410.391251605 _Chem_comp.Formula_mono_iso_wt_13C 440.491896739 _Chem_comp.Formula_mono_iso_wt_15N 410.391251605 _Chem_comp.Formula_mono_iso_wt_13C_15N 440.491896739 _Chem_comp.Image_file_name standards/squalene/lit/5280370.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/squalene/lit/5280370.mol _Chem_comp.Struct_file_format ? _Chem_comp.Stereochem_param_file_name ? _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 Supraene synonym bmse000484 1 Squalene synonym bmse000484 1 Spinacene synonym bmse000484 1 2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene synonym bmse000484 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID (14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene PUBCHEM_IUPAC_NAME bmse000484 1 (14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000484 1 (14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene PUBCHEM_IUPAC_OPENEYE_NAME bmse000484 1 (14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene PUBCHEM_IUPAC_CAS_NAME bmse000484 1 (14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000484 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C bmse000484 1 isomeric CC(=CCCC(=CCCC(=CCC\C=C(/C)\CCC=C(C)CCC=C(C)C)C)C)C bmse000484 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 14.9904 -0.2500 bmse000484 1 C2 C ? ? ? ? 8.9282 0.2500 bmse000484 1 C3 C ? ? ? ? 12.3923 0.2500 bmse000484 1 C4 C ? ? ? ? 11.5263 -0.2500 bmse000484 1 C5 C ? ? ? ? 15.8564 0.2500 bmse000484 1 C6 C ? ? ? ? 8.0622 -0.2500 bmse000484 1 C7 C ? ? ? ? 14.1244 0.2500 bmse000484 1 C8 C ? ? ? ? 9.7942 -0.2500 bmse000484 1 C9 C ? ? ? ? 13.2583 -0.2500 bmse000484 1 C10 C ? ? ? ? 10.6603 0.2500 bmse000484 1 C11 C ? ? ? ? 17.5885 0.2500 bmse000484 1 C12 C ? ? ? ? 6.3301 -0.2500 bmse000484 1 C13 C ? ? ? ? 18.4545 -0.2500 bmse000484 1 C14 C ? ? ? ? 5.4641 0.2500 bmse000484 1 C15 C ? ? ? ? 16.7224 -0.2500 bmse000484 1 C16 C ? ? ? ? 7.1962 0.2500 bmse000484 1 C17 C ? ? ? ? 19.3205 0.2500 bmse000484 1 C18 C ? ? ? ? 4.5981 -0.2500 bmse000484 1 C19 C ? ? ? ? 14.1244 1.2500 bmse000484 1 C20 C ? ? ? ? 9.7942 -1.2500 bmse000484 1 C21 C ? ? ? ? 17.5885 1.2500 bmse000484 1 C22 C ? ? ? ? 6.3301 -1.2500 bmse000484 1 C23 C ? ? ? ? 20.1865 -0.2500 bmse000484 1 C24 C ? ? ? ? 3.7321 0.2500 bmse000484 1 C25 C ? ? ? ? 21.0526 0.2500 bmse000484 1 C26 C ? ? ? ? 2.8660 -0.2500 bmse000484 1 C27 C ? ? ? ? 21.0526 1.2500 bmse000484 1 C28 C ? ? ? ? 21.9186 -0.2500 bmse000484 1 C29 C ? ? ? ? 2.0000 0.2500 bmse000484 1 C30 C ? ? ? ? 2.8660 -1.2500 bmse000484 1 H31 H ? ? ? ? 14.5919 -0.7249 bmse000484 1 H32 H ? ? ? ? 15.3889 -0.7249 bmse000484 1 H33 H ? ? ? ? 9.3267 0.7249 bmse000484 1 H34 H ? ? ? ? 8.5297 0.7249 bmse000484 1 H35 H ? ? ? ? 12.7908 0.7249 bmse000484 1 H36 H ? ? ? ? 11.9938 0.7249 bmse000484 1 H37 H ? ? ? ? 11.1278 -0.7249 bmse000484 1 H38 H ? ? ? ? 11.9248 -0.7249 bmse000484 1 H39 H ? ? ? ? 15.4579 0.7249 bmse000484 1 H40 H ? ? ? ? 16.2549 0.7249 bmse000484 1 H41 H ? ? ? ? 8.4607 -0.7249 bmse000484 1 H42 H ? ? ? ? 7.6636 -0.7249 bmse000484 1 H43 H ? ? ? ? 13.2583 -0.8700 bmse000484 1 H44 H ? ? ? ? 10.6603 0.8700 bmse000484 1 H45 H ? ? ? ? 18.8530 -0.7249 bmse000484 1 H46 H ? ? ? ? 18.0560 -0.7249 bmse000484 1 H47 H ? ? ? ? 5.0656 0.7249 bmse000484 1 H48 H ? ? ? ? 5.8626 0.7249 bmse000484 1 H49 H ? ? ? ? 16.7224 -0.8700 bmse000484 1 H50 H ? ? ? ? 7.1962 0.8700 bmse000484 1 H51 H ? ? ? ? 18.9220 0.7249 bmse000484 1 H52 H ? ? ? ? 19.7190 0.7249 bmse000484 1 H53 H ? ? ? ? 4.1995 -0.7249 bmse000484 1 H54 H ? ? ? ? 4.9966 -0.7249 bmse000484 1 H55 H ? ? ? ? 13.5044 1.2500 bmse000484 1 H56 H ? ? ? ? 14.1244 1.8700 bmse000484 1 H57 H ? ? ? ? 14.7444 1.2500 bmse000484 1 H58 H ? ? ? ? 10.4142 -1.2500 bmse000484 1 H59 H ? ? ? ? 9.7942 -1.8700 bmse000484 1 H60 H ? ? ? ? 9.1742 -1.2500 bmse000484 1 H61 H ? ? ? ? 18.2085 1.2500 bmse000484 1 H62 H ? ? ? ? 17.5885 1.8700 bmse000484 1 H63 H ? ? ? ? 16.9685 1.2500 bmse000484 1 H64 H ? ? ? ? 5.7101 -1.2500 bmse000484 1 H65 H ? ? ? ? 6.3301 -1.8700 bmse000484 1 H66 H ? ? ? ? 6.9501 -1.2500 bmse000484 1 H67 H ? ? ? ? 20.1865 -0.8700 bmse000484 1 H68 H ? ? ? ? 3.7321 0.8700 bmse000484 1 H69 H ? ? ? ? 21.6726 1.2500 bmse000484 1 H70 H ? ? ? ? 21.0526 1.8700 bmse000484 1 H71 H ? ? ? ? 20.4326 1.2500 bmse000484 1 H72 H ? ? ? ? 22.4555 -0.5600 bmse000484 1 H73 H ? ? ? ? 21.6086 -0.7869 bmse000484 1 H74 H ? ? ? ? 22.2286 0.2869 bmse000484 1 H75 H ? ? ? ? 1.6900 -0.2869 bmse000484 1 H76 H ? ? ? ? 1.4631 0.5600 bmse000484 1 H77 H ? ? ? ? 2.3100 0.7869 bmse000484 1 H78 H ? ? ? ? 3.4860 -1.2500 bmse000484 1 H79 H ? ? ? ? 2.8660 -1.8700 bmse000484 1 H80 H ? ? ? ? 2.2460 -1.2500 bmse000484 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000484 1 C2 C2 BMRB bmse000484 1 C3 C3 BMRB bmse000484 1 C4 C4 BMRB bmse000484 1 C5 C5 BMRB bmse000484 1 C6 C6 BMRB bmse000484 1 C7 C7 BMRB bmse000484 1 C8 C8 BMRB bmse000484 1 C9 C9 BMRB bmse000484 1 C10 C10 BMRB bmse000484 1 C11 C11 BMRB bmse000484 1 C12 C12 BMRB bmse000484 1 C13 C13 BMRB bmse000484 1 C14 C14 BMRB bmse000484 1 C15 C15 BMRB bmse000484 1 C16 C16 BMRB bmse000484 1 C17 C17 BMRB bmse000484 1 C18 C18 BMRB bmse000484 1 C19 C19 BMRB bmse000484 1 C20 C20 BMRB bmse000484 1 C21 C21 BMRB bmse000484 1 C22 C22 BMRB bmse000484 1 C23 C23 BMRB bmse000484 1 C24 C24 BMRB bmse000484 1 C25 C25 BMRB bmse000484 1 C26 C26 BMRB bmse000484 1 C27 C27 BMRB bmse000484 1 C28 C28 BMRB bmse000484 1 C29 C29 BMRB bmse000484 1 C30 C30 BMRB bmse000484 1 H31 H31 BMRB bmse000484 1 H32 H32 BMRB bmse000484 1 H33 H33 BMRB bmse000484 1 H34 H34 BMRB bmse000484 1 H35 H35 BMRB bmse000484 1 H36 H36 BMRB bmse000484 1 H37 H37 BMRB bmse000484 1 H38 H38 BMRB bmse000484 1 H39 H39 BMRB bmse000484 1 H40 H40 BMRB bmse000484 1 H41 H41 BMRB bmse000484 1 H42 H42 BMRB bmse000484 1 H43 H43 BMRB bmse000484 1 H44 H44 BMRB bmse000484 1 H45 H45 BMRB bmse000484 1 H46 H46 BMRB bmse000484 1 H47 H47 BMRB bmse000484 1 H48 H48 BMRB bmse000484 1 H49 H49 BMRB bmse000484 1 H50 H50 BMRB bmse000484 1 H51 H51 BMRB bmse000484 1 H52 H52 BMRB bmse000484 1 H53 H53 BMRB bmse000484 1 H54 H54 BMRB bmse000484 1 H55 H55 BMRB bmse000484 1 H56 H56 BMRB bmse000484 1 H57 H57 BMRB bmse000484 1 H58 H58 BMRB bmse000484 1 H59 H59 BMRB bmse000484 1 H60 H60 BMRB bmse000484 1 H61 H61 BMRB bmse000484 1 H62 H62 BMRB bmse000484 1 H63 H63 BMRB bmse000484 1 H64 H64 BMRB bmse000484 1 H65 H65 BMRB bmse000484 1 H66 H66 BMRB bmse000484 1 H67 H67 BMRB bmse000484 1 H68 H68 BMRB bmse000484 1 H69 H69 BMRB bmse000484 1 H70 H70 BMRB bmse000484 1 H71 H71 BMRB bmse000484 1 H72 H72 BMRB bmse000484 1 H73 H73 BMRB bmse000484 1 H74 H74 BMRB bmse000484 1 H75 H75 BMRB bmse000484 1 H76 H76 BMRB bmse000484 1 H77 H77 BMRB bmse000484 1 H78 H78 BMRB bmse000484 1 H79 H79 BMRB bmse000484 1 H80 H80 BMRB bmse000484 1 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C5 ? bmse000484 1 2 covalent SING C1 C7 ? bmse000484 1 3 covalent SING C1 H31 ? bmse000484 1 4 covalent SING C1 H32 ? bmse000484 1 5 covalent SING C2 C6 ? bmse000484 1 6 covalent SING C2 C8 ? bmse000484 1 7 covalent SING C2 H33 ? bmse000484 1 8 covalent SING C2 H34 ? bmse000484 1 9 covalent SING C3 C4 ? bmse000484 1 10 covalent SING C3 C9 ? bmse000484 1 11 covalent SING C3 H35 ? bmse000484 1 12 covalent SING C3 H36 ? bmse000484 1 13 covalent SING C4 C10 ? bmse000484 1 14 covalent SING C4 H37 ? bmse000484 1 15 covalent SING C4 H38 ? bmse000484 1 16 covalent SING C5 C15 ? bmse000484 1 17 covalent SING C5 H39 ? bmse000484 1 18 covalent SING C5 H40 ? bmse000484 1 19 covalent SING C6 C16 ? bmse000484 1 20 covalent SING C6 H41 ? bmse000484 1 21 covalent SING C6 H42 ? bmse000484 1 22 covalent DOUB C7 C9 ? bmse000484 1 23 covalent SING C7 C19 ? bmse000484 1 24 covalent DOUB C8 C10 ? bmse000484 1 25 covalent SING C8 C20 ? bmse000484 1 26 covalent SING C9 H43 ? bmse000484 1 27 covalent SING C10 H44 ? bmse000484 1 28 covalent SING C11 C13 ? bmse000484 1 29 covalent DOUB C11 C15 ? bmse000484 1 30 covalent SING C11 C21 ? bmse000484 1 31 covalent SING C12 C14 ? bmse000484 1 32 covalent DOUB C12 C16 ? bmse000484 1 33 covalent SING C12 C22 ? bmse000484 1 34 covalent SING C13 C17 ? bmse000484 1 35 covalent SING C13 H45 ? bmse000484 1 36 covalent SING C13 H46 ? bmse000484 1 37 covalent SING C14 C18 ? bmse000484 1 38 covalent SING C14 H47 ? bmse000484 1 39 covalent SING C14 H48 ? bmse000484 1 40 covalent SING C15 H49 ? bmse000484 1 41 covalent SING C16 H50 ? bmse000484 1 42 covalent SING C17 C23 ? bmse000484 1 43 covalent SING C17 H51 ? bmse000484 1 44 covalent SING C17 H52 ? bmse000484 1 45 covalent SING C18 C24 ? bmse000484 1 46 covalent SING C18 H53 ? bmse000484 1 47 covalent SING C18 H54 ? bmse000484 1 48 covalent SING C19 H55 ? bmse000484 1 49 covalent SING C19 H56 ? bmse000484 1 50 covalent SING C19 H57 ? bmse000484 1 51 covalent SING C20 H58 ? bmse000484 1 52 covalent SING C20 H59 ? bmse000484 1 53 covalent SING C20 H60 ? bmse000484 1 54 covalent SING C21 H61 ? bmse000484 1 55 covalent SING C21 H62 ? bmse000484 1 56 covalent SING C21 H63 ? bmse000484 1 57 covalent SING C22 H64 ? bmse000484 1 58 covalent SING C22 H65 ? bmse000484 1 59 covalent SING C22 H66 ? bmse000484 1 60 covalent DOUB C23 C25 ? bmse000484 1 61 covalent SING C23 H67 ? bmse000484 1 62 covalent DOUB C24 C26 ? bmse000484 1 63 covalent SING C24 H68 ? bmse000484 1 64 covalent SING C25 C27 ? bmse000484 1 65 covalent SING C25 C28 ? bmse000484 1 66 covalent SING C26 C29 ? bmse000484 1 67 covalent SING C26 C30 ? bmse000484 1 68 covalent SING C27 H69 ? bmse000484 1 69 covalent SING C27 H70 ? bmse000484 1 70 covalent SING C27 H71 ? bmse000484 1 71 covalent SING C28 H72 ? bmse000484 1 72 covalent SING C28 H73 ? bmse000484 1 73 covalent SING C28 H74 ? bmse000484 1 74 covalent SING C29 H75 ? bmse000484 1 75 covalent SING C29 H76 ? bmse000484 1 76 covalent SING C29 H77 ? bmse000484 1 77 covalent SING C30 H78 ? bmse000484 1 78 covalent SING C30 H79 ? bmse000484 1 79 covalent SING C30 H80 ? bmse000484 1 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 85165269 sid ? squalene ? "matching entry" ? bmse000484 1 no PubChem 5280370 cid ? squalene ? "matching entry" ? bmse000484 1 no PubChem 24899564 sid ? squalene ? "matching entry" ? bmse000484 1 no PubChem 39289532 sid ? squalene ? "matching entry" ? bmse000484 1 no PubChem 4013 sid ? squalene ? "matching entry" ? bmse000484 1 no PubChem 24867671 sid ? squalene ? "matching entry" ? bmse000484 1 no PubChem 24701822 sid ? squalene ? "matching entry" ? bmse000484 1 no "CAS Registry" 111-02-4 "registry number" ? squalene ? "matching entry" ? bmse000484 1 no Sigma-Aldrich S3626_SIGMA ? ? squalene ? "matching entry" ? bmse000484 1 no LipidMAPS LMPR01060008 ? ? squalene ? "matching entry" ? bmse000484 1 no ChemSpider 4444065 ? ? squalene ? "matching entry" ? bmse000484 1 no KEGG C00751 "compound ID" ? squalene ? "matching entry" ? bmse000484 1 yes MMCD cq_00507 ? ? squalene ? "matching entry" ? bmse000484 1 yes MDL MFCD00008912 ? ? squalene ? "matching entry" ? bmse000484 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000484 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000484 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _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 squalene "natural abundance" 1 $squalene ? Solute Saturated ? ? 1 ? Sigma squalene n/a bmse000484 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000484 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000484 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000484 _Sample_condition_list.ID 1 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 pH n/a ? pH bmse000484 1 temperature 298 ? K bmse000484 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000484 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000484 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000484 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000484 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000484 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000484 2 Processing bmse000484 2 "Data analysis" bmse000484 2 "Peak picking" bmse000484 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000484 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000484 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000484 3 "Peak picking" bmse000484 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000484 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000484 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000484 4 "Peak picking" bmse000484 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000484 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000484 _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.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000484 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000484 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000484 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000484 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000484 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000484 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000484 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000484 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/squalene/nmr/bmse000484/1H/* "Time-domain (raw spectral data)" ? bmse000484 1 1 standards/squalene/nmr/bmse000484/spectra_png/1H.png "Spectral image" ? bmse000484 1 2 standards/squalene/nmr/bmse000484/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000484 1 2 standards/squalene/nmr/bmse000484/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000484 1 3 standards/squalene/nmr/bmse000484/13C/* "Time-domain (raw spectral data)" ? bmse000484 1 3 standards/squalene/nmr/bmse000484/spectra_png/13C.png "Spectral image" ? bmse000484 1 4 standards/squalene/nmr/bmse000484/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000484 1 4 standards/squalene/nmr/bmse000484/spectra_png/DEPT_90.png "Spectral image" ? bmse000484 1 5 standards/squalene/nmr/bmse000484/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000484 1 5 standards/squalene/nmr/bmse000484/spectra_png/DEPT_135.png "Spectral image" ? bmse000484 1 6 standards/squalene/nmr/bmse000484/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000484 1 6 standards/squalene/nmr/bmse000484/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000484 1 7 standards/squalene/nmr/bmse000484/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000484 1 7 standards/squalene/nmr/bmse000484/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000484 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000484 _Chem_shift_reference.ID 1 _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.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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000484 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000484 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000484 _Assigned_chem_shift_list.ID 1 _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 _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000484 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000484 1 3 "1D 13C" 1 $sample_1 bmse000484 1 4 "1D DEPT90" 1 $sample_1 bmse000484 1 5 "1D DEPT135" 1 $sample_1 bmse000484 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000484 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000484 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000484 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 1 $software_2 ? ? bmse000484 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_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.Occupancy _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 C1 C 13 39.801 ? ? 4 ? ? ? C1 ? bmse000484 1 2 1 1 1 C2 C 13 39.801 ? ? 4 ? ? ? C2 ? bmse000484 1 3 1 1 1 C3 C 13 28.272 ? ? 4 ? ? ? C3 ? bmse000484 1 4 1 1 1 C4 C 13 26.763 ? ? 4 ? ? ? C4 ? bmse000484 1 5 1 1 1 C5 C 13 26.657 ? ? 4 ? ? ? C5 ? bmse000484 1 6 1 1 1 C6 C 13 28.272 ? ? 4 ? ? ? C6 ? bmse000484 1 7 1 1 1 C7 C 13 135.085 ? ? 4 ? ? ? C7 ? bmse000484 1 8 1 1 1 C8 C 13 134.880 ? ? 4 ? ? ? C8 ? bmse000484 1 9 1 1 1 C9 C 13 124.404 ? ? 4 ? ? ? C9 ? bmse000484 1 10 1 1 1 C10 C 13 124.285 ? ? 4 ? ? ? C10 ? bmse000484 1 11 1 1 1 C11 C 13 131.227 ? ? 4 ? ? ? C11 ? bmse000484 1 12 1 1 1 C12 C 13 135.085 ? ? 4 ? ? ? C12 ? bmse000484 1 13 1 1 1 C13 C 13 39.801 ? ? 4 ? ? ? C13 ? bmse000484 1 14 1 1 1 C14 C 13 39.801 ? ? 4 ? ? ? C14 ? bmse000484 1 15 1 1 1 C15 C 13 124.404 ? ? 4 ? ? ? C15 ? bmse000484 1 16 1 1 1 C16 C 13 124.285 ? ? 4 ? ? ? C16 ? bmse000484 1 17 1 1 1 C17 C 13 26.763 ? ? 4 ? ? ? C17 ? bmse000484 1 18 1 1 1 C18 C 13 26.657 ? ? 4 ? ? ? C18 ? bmse000484 1 19 1 1 1 C19 C 13 17.672 ? ? 4 ? ? ? C19 ? bmse000484 1 20 1 1 1 C20 C 13 16.028 ? ? 4 ? ? ? C20 ? bmse000484 1 21 1 1 1 C21 C 13 15.986 ? ? 4 ? ? ? C21 ? bmse000484 1 22 1 1 1 C22 C 13 17.672 ? ? 4 ? ? ? C22 ? bmse000484 1 23 1 1 1 C23 C 13 124.404 ? ? 4 ? ? ? C23 ? bmse000484 1 24 1 1 1 C24 C 13 124.285 ? ? 4 ? ? ? C24 ? bmse000484 1 25 1 1 1 C25 C 13 134.880 ? ? 4 ? ? ? C25 ? bmse000484 1 26 1 1 1 C26 C 13 131.227 ? ? 4 ? ? ? C26 ? bmse000484 1 27 1 1 1 C27 C 13 16.028 ? ? 4 ? ? ? C27 ? bmse000484 1 28 1 1 1 C28 C 13 15.986 ? ? 4 ? ? ? C28 ? bmse000484 1 29 1 1 1 C29 C 13 17.672 ? ? 4 ? ? ? C29 ? bmse000484 1 30 1 1 1 C30 C 13 16.028 ? ? 4 ? ? ? C30 ? bmse000484 1 31 1 1 1 H31 H 1 2.023 ? ? 4 ? ? ? H31 ? bmse000484 1 32 1 1 1 H32 H 1 2.023 ? ? 4 ? ? ? H32 ? bmse000484 1 33 1 1 1 H33 H 1 2.023 ? ? 4 ? ? ? H33 ? bmse000484 1 34 1 1 1 H34 H 1 2.023 ? ? 4 ? ? ? H34 ? bmse000484 1 35 1 1 1 H35 H 1 2.023 ? ? 4 ? ? ? H35 ? bmse000484 1 36 1 1 1 H36 H 1 2.023 ? ? 4 ? ? ? H36 ? bmse000484 1 37 1 1 1 H37 H 1 2.023 ? ? 4 ? ? ? H37 ? bmse000484 1 38 1 1 1 H38 H 1 2.023 ? ? 4 ? ? ? H38 ? bmse000484 1 39 1 1 1 H39 H 1 2.023 ? ? 4 ? ? ? H39 ? bmse000484 1 40 1 1 1 H40 H 1 2.023 ? ? 4 ? ? ? H40 ? bmse000484 1 41 1 1 1 H41 H 1 2.023 ? ? 4 ? ? ? H41 ? bmse000484 1 42 1 1 1 H42 H 1 2.023 ? ? 4 ? ? ? H42 ? bmse000484 1 43 1 1 1 H43 H 1 5.119 ? ? 4 ? ? ? H43 ? bmse000484 1 44 1 1 1 H44 H 1 5.119 ? ? 4 ? ? ? H44 ? bmse000484 1 45 1 1 1 H45 H 1 2.023 ? ? 4 ? ? ? H45 ? bmse000484 1 46 1 1 1 H46 H 1 2.023 ? ? 4 ? ? ? H46 ? bmse000484 1 47 1 1 1 H47 H 1 2.023 ? ? 4 ? ? ? H47 ? bmse000484 1 48 1 1 1 H48 H 1 2.023 ? ? 4 ? ? ? H48 ? bmse000484 1 49 1 1 1 H49 H 1 5.119 ? ? 4 ? ? ? H49 ? bmse000484 1 50 1 1 1 H50 H 1 5.119 ? ? 4 ? ? ? H50 ? bmse000484 1 51 1 1 1 H51 H 1 2.023 ? ? 4 ? ? ? H51 ? bmse000484 1 52 1 1 1 H52 H 1 2.023 ? ? 4 ? ? ? H52 ? bmse000484 1 53 1 1 1 H53 H 1 2.023 ? ? 4 ? ? ? H53 ? bmse000484 1 54 1 1 1 H54 H 1 2.023 ? ? 4 ? ? ? H54 ? bmse000484 1 55 1 1 1 H55 H 1 1.680 ? ? 4 ? ? ? H55 ? bmse000484 1 56 1 1 1 H56 H 1 1.601 ? ? 4 ? ? ? H56 ? bmse000484 1 57 1 1 1 H57 H 1 1.680 ? ? 4 ? ? ? H57 ? bmse000484 1 58 1 1 1 H58 H 1 1.601 ? ? 4 ? ? ? H58 ? bmse000484 1 59 1 1 1 H59 H 1 1.680 ? ? 4 ? ? ? H59 ? bmse000484 1 60 1 1 1 H60 H 1 1.601 ? ? 4 ? ? ? H60 ? bmse000484 1 61 1 1 1 H61 H 1 1.680 ? ? 4 ? ? ? H61 ? bmse000484 1 62 1 1 1 H62 H 1 1.601 ? ? 4 ? ? ? H62 ? bmse000484 1 63 1 1 1 H63 H 1 1.680 ? ? 4 ? ? ? H63 ? bmse000484 1 64 1 1 1 H64 H 1 1.601 ? ? 4 ? ? ? H64 ? bmse000484 1 65 1 1 1 H65 H 1 1.680 ? ? 4 ? ? ? H65 ? bmse000484 1 66 1 1 1 H66 H 1 1.601 ? ? 4 ? ? ? H66 ? bmse000484 1 67 1 1 1 H67 H 1 5.119 ? ? 4 ? ? ? H67 ? bmse000484 1 68 1 1 1 H68 H 1 5.119 ? ? 4 ? ? ? H68 ? bmse000484 1 69 1 1 1 H69 H 1 1.680 ? ? 4 ? ? ? H69 ? bmse000484 1 70 1 1 1 H70 H 1 1.601 ? ? 4 ? ? ? H70 ? bmse000484 1 71 1 1 1 H71 H 1 1.680 ? ? 4 ? ? ? H71 ? bmse000484 1 72 1 1 1 H72 H 1 1.601 ? ? 4 ? ? ? H72 ? bmse000484 1 73 1 1 1 H73 H 1 1.680 ? ? 4 ? ? ? H73 ? bmse000484 1 74 1 1 1 H74 H 1 1.601 ? ? 4 ? ? ? H74 ? bmse000484 1 75 1 1 1 H75 H 1 1.680 ? ? 4 ? ? ? H75 ? bmse000484 1 76 1 1 1 H76 H 1 1.601 ? ? 4 ? ? ? H76 ? bmse000484 1 77 1 1 1 H77 H 1 1.680 ? ? 4 ? ? ? H77 ? bmse000484 1 78 1 1 1 H78 H 1 1.601 ? ? 4 ? ? ? H78 ? bmse000484 1 79 1 1 1 H79 H 1 1.680 ? ? 4 ? ? ? H79 ? bmse000484 1 80 1 1 1 H80 H 1 1.601 ? ? 4 ? ? ? H80 ? bmse000484 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000484 1 1 4 bmse000484 1 1 5 bmse000484 1 1 6 bmse000484 1 1 17 bmse000484 1 1 18 bmse000484 1 2 7 bmse000484 1 2 8 bmse000484 1 2 11 bmse000484 1 2 12 bmse000484 1 2 25 bmse000484 1 2 26 bmse000484 1 3 9 bmse000484 1 3 10 bmse000484 1 3 15 bmse000484 1 3 16 bmse000484 1 3 23 bmse000484 1 3 24 bmse000484 1 4 19 bmse000484 1 4 20 bmse000484 1 4 21 bmse000484 1 4 22 bmse000484 1 4 27 bmse000484 1 4 28 bmse000484 1 4 29 bmse000484 1 4 30 bmse000484 1 5 55 bmse000484 1 5 56 bmse000484 1 5 57 bmse000484 1 5 58 bmse000484 1 5 59 bmse000484 1 5 60 bmse000484 1 5 61 bmse000484 1 5 62 bmse000484 1 5 63 bmse000484 1 5 64 bmse000484 1 5 65 bmse000484 1 5 66 bmse000484 1 5 69 bmse000484 1 5 70 bmse000484 1 5 71 bmse000484 1 5 72 bmse000484 1 5 73 bmse000484 1 5 74 bmse000484 1 5 75 bmse000484 1 5 76 bmse000484 1 5 77 bmse000484 1 5 78 bmse000484 1 5 79 bmse000484 1 5 80 bmse000484 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000484 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 7002.80112044818 ? ? bmse000484 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 2 $software_2 ? ? bmse000484 1 4 $software_4 ? ? bmse000484 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000484 1 2 ? ? bmse000484 1 3 ? ? bmse000484 1 4 ? ? bmse000484 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 3 ? integration bmse000484 1 2 11 ? integration bmse000484 1 3 3 ? integration bmse000484 1 4 9 ? integration bmse000484 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.119 ? m bmse000484 1 2 1 2.023 ? m bmse000484 1 3 1 1.680 ? s bmse000484 1 4 1 1.601 ? s bmse000484 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.119 ? ? ? 1 1 1 H43 ? bmse000484 1 1 1 ? ? 5.119 ? ? ? 1 1 1 H44 ? bmse000484 1 1 1 ? ? 5.119 ? ? ? 1 1 1 H49 ? bmse000484 1 1 1 ? ? 5.119 ? ? ? 1 1 1 H50 ? bmse000484 1 1 1 ? ? 5.119 ? ? ? 1 1 1 H67 ? bmse000484 1 1 1 ? ? 5.119 ? ? ? 1 1 1 H68 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H31 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H32 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H33 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H34 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H35 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H36 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H37 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H38 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H39 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H40 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H41 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H42 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H45 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H46 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H47 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H48 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H51 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H52 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H53 ? bmse000484 1 2 1 ? ? 2.023 ? ? ? 1 1 1 H54 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H55 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H56 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H57 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H58 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H59 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H60 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H61 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H62 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H63 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H64 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H65 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H66 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H69 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H70 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H71 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H72 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H73 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H74 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H75 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H76 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H77 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H78 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H79 ? bmse000484 1 3 1 ? ? 1.680 ? ? ? 1 1 1 H80 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H55 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H56 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H57 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H58 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H59 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H60 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H61 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H62 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H63 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H64 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H65 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H66 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H69 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H70 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H71 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H72 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H73 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H74 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H75 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H76 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H77 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H78 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H79 ? bmse000484 1 4 1 ? ? 1.601 ? ? ? 1 1 1 H80 ? bmse000484 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000484 1 2 ? ? bmse000484 1 3 ? ? bmse000484 1 4 ? ? bmse000484 1 5 ? ? bmse000484 1 6 ? ? bmse000484 1 7 ? ? bmse000484 1 8 ? ? bmse000484 1 9 ? ? bmse000484 1 10 ? ? bmse000484 1 11 ? ? bmse000484 1 12 ? ? bmse000484 1 13 ? ? bmse000484 1 14 ? ? bmse000484 1 15 ? ? bmse000484 1 16 ? ? bmse000484 1 17 ? ? bmse000484 1 18 ? ? bmse000484 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 5.958 ? Height bmse000484 1 2 4.864 ? Height bmse000484 1 3 7.221 ? Height bmse000484 1 4 6.181 ? Height bmse000484 1 5 2.865 ? Height bmse000484 1 6 3.594 ? Height bmse000484 1 7 11.665 ? Height bmse000484 1 8 19.141 ? Height bmse000484 1 9 16.216 ? Height bmse000484 1 10 7.242 ? Height bmse000484 1 11 15.887 ? Height bmse000484 1 12 15.750 ? Height bmse000484 1 13 18.079 ? Height bmse000484 1 14 24.722 ? Height bmse000484 1 15 19.028 ? Height bmse000484 1 16 6.857 ? Height bmse000484 1 17 42.727 ? Height bmse000484 1 18 99.792 ? Height bmse000484 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.149 ? bmse000484 1 2 1 5.132 ? bmse000484 1 3 1 5.117 ? bmse000484 1 4 1 5.100 ? bmse000484 1 5 1 5.084 ? bmse000484 1 6 1 2.101 ? bmse000484 1 7 1 2.086 ? bmse000484 1 8 1 2.071 ? bmse000484 1 9 1 2.056 ? bmse000484 1 10 1 2.041 ? bmse000484 1 11 1 2.022 ? bmse000484 1 12 1 2.016 ? bmse000484 1 13 1 2.009 ? bmse000484 1 14 1 1.988 ? bmse000484 1 15 1 1.973 ? bmse000484 1 16 1 1.959 ? bmse000484 1 17 1 1.679 ? bmse000484 1 18 1 1.601 ? bmse000484 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000484 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 30303.0303030303 ? ? bmse000484 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 2 $software_2 ? ? bmse000484 2 4 $software_4 ? ? bmse000484 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000484 2 2 ? ? bmse000484 2 3 ? ? bmse000484 2 4 ? ? bmse000484 2 5 ? ? bmse000484 2 6 ? ? bmse000484 2 7 ? ? bmse000484 2 8 ? ? bmse000484 2 9 ? ? bmse000484 2 10 ? ? bmse000484 2 11 ? ? bmse000484 2 12 ? ? bmse000484 2 13 ? ? bmse000484 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 135.085 ? ? bmse000484 2 2 1 134.880 ? ? bmse000484 2 3 1 131.227 ? ? bmse000484 2 4 1 124.404 ? ? bmse000484 2 5 1 124.285 ? ? bmse000484 2 6 1 39.741 ? ? bmse000484 2 7 1 28.272 ? ? bmse000484 2 8 1 26.763 ? ? bmse000484 2 9 1 26.657 ? ? bmse000484 2 10 1 25.691 ? ? bmse000484 2 11 1 17.665 ? ? bmse000484 2 12 1 16.037 ? ? bmse000484 2 13 1 15.991 ? ? bmse000484 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 135.085 ? ? ? 1 1 1 C7 ? bmse000484 2 1 1 ? ? 135.085 ? ? ? 1 1 1 C8 ? bmse000484 2 1 1 ? ? 135.085 ? ? ? 1 1 1 C11 ? bmse000484 2 1 1 ? ? 135.085 ? ? ? 1 1 1 C12 ? bmse000484 2 1 1 ? ? 135.085 ? ? ? 1 1 1 C25 ? bmse000484 2 1 1 ? ? 135.085 ? ? ? 1 1 1 C26 ? bmse000484 2 2 1 ? ? 134.880 ? ? ? 1 1 1 C7 ? bmse000484 2 2 1 ? ? 134.880 ? ? ? 1 1 1 C8 ? bmse000484 2 2 1 ? ? 134.880 ? ? ? 1 1 1 C11 ? bmse000484 2 2 1 ? ? 134.880 ? ? ? 1 1 1 C12 ? bmse000484 2 2 1 ? ? 134.880 ? ? ? 1 1 1 C25 ? bmse000484 2 2 1 ? ? 134.880 ? ? ? 1 1 1 C26 ? bmse000484 2 3 1 ? ? 131.227 ? ? ? 1 1 1 C7 ? bmse000484 2 3 1 ? ? 131.227 ? ? ? 1 1 1 C8 ? bmse000484 2 3 1 ? ? 131.227 ? ? ? 1 1 1 C11 ? bmse000484 2 3 1 ? ? 131.227 ? ? ? 1 1 1 C12 ? bmse000484 2 3 1 ? ? 131.227 ? ? ? 1 1 1 C25 ? bmse000484 2 3 1 ? ? 131.227 ? ? ? 1 1 1 C26 ? bmse000484 2 4 1 ? ? 124.404 ? ? ? 1 1 1 C9 ? bmse000484 2 4 1 ? ? 124.404 ? ? ? 1 1 1 C10 ? bmse000484 2 4 1 ? ? 124.404 ? ? ? 1 1 1 C15 ? bmse000484 2 4 1 ? ? 124.404 ? ? ? 1 1 1 C16 ? bmse000484 2 4 1 ? ? 124.404 ? ? ? 1 1 1 C23 ? bmse000484 2 4 1 ? ? 124.404 ? ? ? 1 1 1 C24 ? bmse000484 2 5 1 ? ? 124.285 ? ? ? 1 1 1 C9 ? bmse000484 2 5 1 ? ? 124.285 ? ? ? 1 1 1 C10 ? bmse000484 2 5 1 ? ? 124.285 ? ? ? 1 1 1 C15 ? bmse000484 2 5 1 ? ? 124.285 ? ? ? 1 1 1 C16 ? bmse000484 2 5 1 ? ? 124.285 ? ? ? 1 1 1 C23 ? bmse000484 2 5 1 ? ? 124.285 ? ? ? 1 1 1 C24 ? bmse000484 2 6 1 ? ? 39.741 ? ? ? 1 1 1 C1 ? bmse000484 2 6 1 ? ? 39.741 ? ? ? 1 1 1 C2 ? bmse000484 2 6 1 ? ? 39.741 ? ? ? 1 1 1 C13 ? bmse000484 2 6 1 ? ? 39.741 ? ? ? 1 1 1 C14 ? bmse000484 2 7 1 ? ? 28.272 ? ? ? 1 1 1 C3 ? bmse000484 2 7 1 ? ? 28.272 ? ? ? 1 1 1 C4 ? bmse000484 2 7 1 ? ? 28.272 ? ? ? 1 1 1 C5 ? bmse000484 2 7 1 ? ? 28.272 ? ? ? 1 1 1 C6 ? bmse000484 2 7 1 ? ? 28.272 ? ? ? 1 1 1 C17 ? bmse000484 2 7 1 ? ? 28.272 ? ? ? 1 1 1 C18 ? bmse000484 2 8 1 ? ? 26.763 ? ? ? 1 1 1 C3 ? bmse000484 2 8 1 ? ? 26.763 ? ? ? 1 1 1 C4 ? bmse000484 2 8 1 ? ? 26.763 ? ? ? 1 1 1 C5 ? bmse000484 2 8 1 ? ? 26.763 ? ? ? 1 1 1 C6 ? bmse000484 2 8 1 ? ? 26.763 ? ? ? 1 1 1 C17 ? bmse000484 2 8 1 ? ? 26.763 ? ? ? 1 1 1 C18 ? bmse000484 2 9 1 ? ? 26.657 ? ? ? 1 1 1 C3 ? bmse000484 2 9 1 ? ? 26.657 ? ? ? 1 1 1 C4 ? bmse000484 2 9 1 ? ? 26.657 ? ? ? 1 1 1 C5 ? bmse000484 2 9 1 ? ? 26.657 ? ? ? 1 1 1 C6 ? bmse000484 2 9 1 ? ? 26.657 ? ? ? 1 1 1 C17 ? bmse000484 2 9 1 ? ? 26.657 ? ? ? 1 1 1 C18 ? bmse000484 2 10 1 ? ? 25.691 ? ? ? 1 1 1 C19 ? bmse000484 2 10 1 ? ? 25.691 ? ? ? 1 1 1 C20 ? bmse000484 2 10 1 ? ? 25.691 ? ? ? 1 1 1 C21 ? bmse000484 2 10 1 ? ? 25.691 ? ? ? 1 1 1 C22 ? bmse000484 2 10 1 ? ? 25.691 ? ? ? 1 1 1 C27 ? bmse000484 2 10 1 ? ? 25.691 ? ? ? 1 1 1 C28 ? bmse000484 2 10 1 ? ? 25.691 ? ? ? 1 1 1 C29 ? bmse000484 2 10 1 ? ? 25.691 ? ? ? 1 1 1 C30 ? bmse000484 2 11 1 ? ? 17.665 ? ? ? 1 1 1 C19 ? bmse000484 2 11 1 ? ? 17.665 ? ? ? 1 1 1 C20 ? bmse000484 2 11 1 ? ? 17.665 ? ? ? 1 1 1 C21 ? bmse000484 2 11 1 ? ? 17.665 ? ? ? 1 1 1 C22 ? bmse000484 2 11 1 ? ? 17.665 ? ? ? 1 1 1 C27 ? bmse000484 2 11 1 ? ? 17.665 ? ? ? 1 1 1 C28 ? bmse000484 2 11 1 ? ? 17.665 ? ? ? 1 1 1 C29 ? bmse000484 2 11 1 ? ? 17.665 ? ? ? 1 1 1 C30 ? bmse000484 2 12 1 ? ? 16.037 ? ? ? 1 1 1 C19 ? bmse000484 2 12 1 ? ? 16.037 ? ? ? 1 1 1 C20 ? bmse000484 2 12 1 ? ? 16.037 ? ? ? 1 1 1 C21 ? bmse000484 2 12 1 ? ? 16.037 ? ? ? 1 1 1 C22 ? bmse000484 2 12 1 ? ? 16.037 ? ? ? 1 1 1 C27 ? bmse000484 2 12 1 ? ? 16.037 ? ? ? 1 1 1 C28 ? bmse000484 2 12 1 ? ? 16.037 ? ? ? 1 1 1 C29 ? bmse000484 2 12 1 ? ? 16.037 ? ? ? 1 1 1 C30 ? bmse000484 2 13 1 ? ? 15.991 ? ? ? 1 1 1 C19 ? bmse000484 2 13 1 ? ? 15.991 ? ? ? 1 1 1 C20 ? bmse000484 2 13 1 ? ? 15.991 ? ? ? 1 1 1 C21 ? bmse000484 2 13 1 ? ? 15.991 ? ? ? 1 1 1 C22 ? bmse000484 2 13 1 ? ? 15.991 ? ? ? 1 1 1 C27 ? bmse000484 2 13 1 ? ? 15.991 ? ? ? 1 1 1 C28 ? bmse000484 2 13 1 ? ? 15.991 ? ? ? 1 1 1 C29 ? bmse000484 2 13 1 ? ? 15.991 ? ? ? 1 1 1 C30 ? bmse000484 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000484 2 2 ? ? bmse000484 2 3 ? ? bmse000484 2 4 ? ? bmse000484 2 5 ? ? bmse000484 2 6 ? ? bmse000484 2 7 ? ? bmse000484 2 8 ? ? bmse000484 2 9 ? ? bmse000484 2 10 ? ? bmse000484 2 11 ? ? bmse000484 2 12 ? ? bmse000484 2 13 ? ? bmse000484 2 14 ? ? bmse000484 2 15 ? ? bmse000484 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_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 59.552 ? Height bmse000484 2 2 47.043 ? Height bmse000484 2 3 37.305 ? Height bmse000484 2 4 91.194 ? Height bmse000484 2 5 112.678 ? Height bmse000484 2 6 108.099 ? Height bmse000484 2 7 100.364 ? Height bmse000484 2 8 101.964 ? Height bmse000484 2 9 102.096 ? Height bmse000484 2 10 86.809 ? Height bmse000484 2 11 99.177 ? Height bmse000484 2 12 83.371 ? Height bmse000484 2 13 52.515 ? Height bmse000484 2 14 55.334 ? Height bmse000484 2 15 59.664 ? Height bmse000484 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 135.095 ? bmse000484 2 2 1 134.888 ? bmse000484 2 3 1 131.238 ? bmse000484 2 4 1 124.412 ? bmse000484 2 5 1 124.308 ? bmse000484 2 6 1 124.279 ? bmse000484 2 7 1 39.768 ? bmse000484 2 8 1 39.743 ? bmse000484 2 9 1 28.291 ? bmse000484 2 10 1 26.784 ? bmse000484 2 11 1 26.671 ? bmse000484 2 12 1 25.706 ? bmse000484 2 13 1 17.689 ? bmse000484 2 14 1 16.044 ? bmse000484 2 15 1 16.010 ? bmse000484 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000484 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000484 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 2 $software_2 ? ? bmse000484 3 4 $software_4 ? ? bmse000484 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000484 3 2 ? ? bmse000484 3 3 ? ? bmse000484 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 124.404 ? ? bmse000484 3 2 1 124.305 ? ? bmse000484 3 3 1 124.270 ? ? bmse000484 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 124.404 ? ? ? 1 1 1 C9 ? bmse000484 3 1 1 ? ? 124.404 ? ? ? 1 1 1 C10 ? bmse000484 3 1 1 ? ? 124.404 ? ? ? 1 1 1 C15 ? bmse000484 3 1 1 ? ? 124.404 ? ? ? 1 1 1 C16 ? bmse000484 3 1 1 ? ? 124.404 ? ? ? 1 1 1 C23 ? bmse000484 3 1 1 ? ? 124.404 ? ? ? 1 1 1 C24 ? bmse000484 3 2 1 ? ? 124.305 ? ? ? 1 1 1 C9 ? bmse000484 3 2 1 ? ? 124.305 ? ? ? 1 1 1 C10 ? bmse000484 3 2 1 ? ? 124.305 ? ? ? 1 1 1 C15 ? bmse000484 3 2 1 ? ? 124.305 ? ? ? 1 1 1 C16 ? bmse000484 3 2 1 ? ? 124.305 ? ? ? 1 1 1 C23 ? bmse000484 3 2 1 ? ? 124.305 ? ? ? 1 1 1 C24 ? bmse000484 3 3 1 ? ? 124.270 ? ? ? 1 1 1 C9 ? bmse000484 3 3 1 ? ? 124.270 ? ? ? 1 1 1 C10 ? bmse000484 3 3 1 ? ? 124.270 ? ? ? 1 1 1 C15 ? bmse000484 3 3 1 ? ? 124.270 ? ? ? 1 1 1 C16 ? bmse000484 3 3 1 ? ? 124.270 ? ? ? 1 1 1 C23 ? bmse000484 3 3 1 ? ? 124.270 ? ? ? 1 1 1 C24 ? bmse000484 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000484 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000484 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 2 $software_2 ? ? bmse000484 4 4 $software_4 ? ? bmse000484 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000484 4 2 ? ? bmse000484 4 3 ? ? bmse000484 4 4 ? ? bmse000484 4 5 ? ? bmse000484 4 6 ? ? bmse000484 4 7 ? ? bmse000484 4 8 ? ? bmse000484 4 9 ? ? bmse000484 4 10 ? ? bmse000484 4 11 ? ? bmse000484 4 12 ? ? bmse000484 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 124.404 ? positive ? ? bmse000484 4 2 1 124.305 ? positive ? ? bmse000484 4 3 1 124.270 ? positive ? ? bmse000484 4 4 1 39.754 ? negative ? ? bmse000484 4 5 1 39.732 ? negative ? ? bmse000484 4 6 1 28.270 ? negative ? ? bmse000484 4 7 1 26.766 ? negative ? ? bmse000484 4 8 1 26.654 ? negative ? ? bmse000484 4 9 1 25.691 ? positive ? ? bmse000484 4 10 1 17.672 ? positive ? ? bmse000484 4 11 1 16.028 ? positive ? ? bmse000484 4 12 1 15.986 ? positive ? ? bmse000484 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 124.404 ? ? ? 1 1 1 C9 ? bmse000484 4 1 1 ? ? 124.404 ? ? ? 1 1 1 C10 ? bmse000484 4 1 1 ? ? 124.404 ? ? ? 1 1 1 C15 ? bmse000484 4 1 1 ? ? 124.404 ? ? ? 1 1 1 C16 ? bmse000484 4 1 1 ? ? 124.404 ? ? ? 1 1 1 C23 ? bmse000484 4 1 1 ? ? 124.404 ? ? ? 1 1 1 C24 ? bmse000484 4 2 1 ? ? 124.305 ? ? ? 1 1 1 C9 ? bmse000484 4 2 1 ? ? 124.305 ? ? ? 1 1 1 C10 ? bmse000484 4 2 1 ? ? 124.305 ? ? ? 1 1 1 C15 ? bmse000484 4 2 1 ? ? 124.305 ? ? ? 1 1 1 C16 ? bmse000484 4 2 1 ? ? 124.305 ? ? ? 1 1 1 C23 ? bmse000484 4 2 1 ? ? 124.305 ? ? ? 1 1 1 C24 ? bmse000484 4 3 1 ? ? 124.270 ? ? ? 1 1 1 C9 ? bmse000484 4 3 1 ? ? 124.270 ? ? ? 1 1 1 C10 ? bmse000484 4 3 1 ? ? 124.270 ? ? ? 1 1 1 C15 ? bmse000484 4 3 1 ? ? 124.270 ? ? ? 1 1 1 C16 ? bmse000484 4 3 1 ? ? 124.270 ? ? ? 1 1 1 C23 ? bmse000484 4 3 1 ? ? 124.270 ? ? ? 1 1 1 C24 ? bmse000484 4 4 1 ? ? 39.754 ? ? ? 1 1 1 C1 ? bmse000484 4 4 1 ? ? 39.754 ? ? ? 1 1 1 C2 ? bmse000484 4 4 1 ? ? 39.754 ? ? ? 1 1 1 C13 ? bmse000484 4 4 1 ? ? 39.754 ? ? ? 1 1 1 C14 ? bmse000484 4 5 1 ? ? 39.732 ? ? ? 1 1 1 C1 ? bmse000484 4 5 1 ? ? 39.732 ? ? ? 1 1 1 C2 ? bmse000484 4 5 1 ? ? 39.732 ? ? ? 1 1 1 C13 ? bmse000484 4 5 1 ? ? 39.732 ? ? ? 1 1 1 C14 ? bmse000484 4 6 1 ? ? 28.270 ? ? ? 1 1 1 C3 ? bmse000484 4 6 1 ? ? 28.270 ? ? ? 1 1 1 C4 ? bmse000484 4 6 1 ? ? 28.270 ? ? ? 1 1 1 C5 ? bmse000484 4 6 1 ? ? 28.270 ? ? ? 1 1 1 C6 ? bmse000484 4 6 1 ? ? 28.270 ? ? ? 1 1 1 C17 ? bmse000484 4 6 1 ? ? 28.270 ? ? ? 1 1 1 C18 ? bmse000484 4 7 1 ? ? 26.766 ? ? ? 1 1 1 C3 ? bmse000484 4 7 1 ? ? 26.766 ? ? ? 1 1 1 C4 ? bmse000484 4 7 1 ? ? 26.766 ? ? ? 1 1 1 C5 ? bmse000484 4 7 1 ? ? 26.766 ? ? ? 1 1 1 C6 ? bmse000484 4 7 1 ? ? 26.766 ? ? ? 1 1 1 C17 ? bmse000484 4 7 1 ? ? 26.766 ? ? ? 1 1 1 C18 ? bmse000484 4 8 1 ? ? 26.654 ? ? ? 1 1 1 C3 ? bmse000484 4 8 1 ? ? 26.654 ? ? ? 1 1 1 C4 ? bmse000484 4 8 1 ? ? 26.654 ? ? ? 1 1 1 C5 ? bmse000484 4 8 1 ? ? 26.654 ? ? ? 1 1 1 C6 ? bmse000484 4 8 1 ? ? 26.654 ? ? ? 1 1 1 C17 ? bmse000484 4 8 1 ? ? 26.654 ? ? ? 1 1 1 C18 ? bmse000484 4 9 1 ? ? 25.691 ? ? ? 1 1 1 C19 ? bmse000484 4 9 1 ? ? 25.691 ? ? ? 1 1 1 C20 ? bmse000484 4 9 1 ? ? 25.691 ? ? ? 1 1 1 C21 ? bmse000484 4 9 1 ? ? 25.691 ? ? ? 1 1 1 C22 ? bmse000484 4 9 1 ? ? 25.691 ? ? ? 1 1 1 C27 ? bmse000484 4 9 1 ? ? 25.691 ? ? ? 1 1 1 C28 ? bmse000484 4 9 1 ? ? 25.691 ? ? ? 1 1 1 C29 ? bmse000484 4 9 1 ? ? 25.691 ? ? ? 1 1 1 C30 ? bmse000484 4 10 1 ? ? 17.672 ? ? ? 1 1 1 C19 ? bmse000484 4 10 1 ? ? 17.672 ? ? ? 1 1 1 C20 ? bmse000484 4 10 1 ? ? 17.672 ? ? ? 1 1 1 C21 ? bmse000484 4 10 1 ? ? 17.672 ? ? ? 1 1 1 C22 ? bmse000484 4 10 1 ? ? 17.672 ? ? ? 1 1 1 C27 ? bmse000484 4 10 1 ? ? 17.672 ? ? ? 1 1 1 C28 ? bmse000484 4 10 1 ? ? 17.672 ? ? ? 1 1 1 C29 ? bmse000484 4 10 1 ? ? 17.672 ? ? ? 1 1 1 C30 ? bmse000484 4 11 1 ? ? 16.028 ? ? ? 1 1 1 C19 ? bmse000484 4 11 1 ? ? 16.028 ? ? ? 1 1 1 C20 ? bmse000484 4 11 1 ? ? 16.028 ? ? ? 1 1 1 C21 ? bmse000484 4 11 1 ? ? 16.028 ? ? ? 1 1 1 C22 ? bmse000484 4 11 1 ? ? 16.028 ? ? ? 1 1 1 C27 ? bmse000484 4 11 1 ? ? 16.028 ? ? ? 1 1 1 C28 ? bmse000484 4 11 1 ? ? 16.028 ? ? ? 1 1 1 C29 ? bmse000484 4 11 1 ? ? 16.028 ? ? ? 1 1 1 C30 ? bmse000484 4 12 1 ? ? 15.986 ? ? ? 1 1 1 C19 ? bmse000484 4 12 1 ? ? 15.986 ? ? ? 1 1 1 C20 ? bmse000484 4 12 1 ? ? 15.986 ? ? ? 1 1 1 C21 ? bmse000484 4 12 1 ? ? 15.986 ? ? ? 1 1 1 C22 ? bmse000484 4 12 1 ? ? 15.986 ? ? ? 1 1 1 C27 ? bmse000484 4 12 1 ? ? 15.986 ? ? ? 1 1 1 C28 ? bmse000484 4 12 1 ? ? 15.986 ? ? ? 1 1 1 C29 ? bmse000484 4 12 1 ? ? 15.986 ? ? ? 1 1 1 C30 ? bmse000484 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000484 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6009.61538461538 ? ? bmse000484 5 2 C 13 "Full C" ? 22434.0998317442 ? ? bmse000484 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 1 $software_1 ? ? bmse000484 5 3 $software_3 ? ? bmse000484 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000484 5 2 ? ? bmse000484 5 3 ? ? bmse000484 5 4 ? ? bmse000484 5 5 ? ? bmse000484 5 6 ? ? bmse000484 5 7 ? ? bmse000484 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.125 ? ? bmse000484 5 1 2 123.806 ? ? bmse000484 5 2 1 1.980 ? ? bmse000484 5 2 2 39.387 ? ? bmse000484 5 3 1 2.016 ? ? bmse000484 5 3 2 27.928 ? ? bmse000484 5 4 1 2.071 ? ? bmse000484 5 4 2 27.236 ? ? bmse000484 5 5 1 1.678 ? ? bmse000484 5 5 2 25.492 ? ? bmse000484 5 6 1 1.600 ? ? bmse000484 5 6 2 17.119 ? ? bmse000484 5 7 1 1.600 ? ? bmse000484 5 7 2 15.730 ? ? bmse000484 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.125 ? ? ? 1 1 1 H43 ? bmse000484 5 1 1 ? ? 5.125 ? ? ? 1 1 1 H44 ? bmse000484 5 1 1 ? ? 5.125 ? ? ? 1 1 1 H49 ? bmse000484 5 1 1 ? ? 5.125 ? ? ? 1 1 1 H50 ? bmse000484 5 1 1 ? ? 5.125 ? ? ? 1 1 1 H67 ? bmse000484 5 1 1 ? ? 5.125 ? ? ? 1 1 1 H68 ? bmse000484 5 1 2 ? ? 123.806 ? ? ? 1 1 1 C9 ? bmse000484 5 1 2 ? ? 123.806 ? ? ? 1 1 1 C10 ? bmse000484 5 1 2 ? ? 123.806 ? ? ? 1 1 1 C15 ? bmse000484 5 1 2 ? ? 123.806 ? ? ? 1 1 1 C16 ? bmse000484 5 1 2 ? ? 123.806 ? ? ? 1 1 1 C23 ? bmse000484 5 1 2 ? ? 123.806 ? ? ? 1 1 1 C24 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H31 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H32 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H33 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H34 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H35 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H36 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H37 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H38 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H39 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H40 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H41 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H42 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H45 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H46 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H47 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H48 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H51 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H52 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H53 ? bmse000484 5 2 1 ? ? 1.980 ? ? ? 1 1 1 H54 ? bmse000484 5 2 2 ? ? 39.387 ? ? ? 1 1 1 C1 ? bmse000484 5 2 2 ? ? 39.387 ? ? ? 1 1 1 C2 ? bmse000484 5 2 2 ? ? 39.387 ? ? ? 1 1 1 C13 ? bmse000484 5 2 2 ? ? 39.387 ? ? ? 1 1 1 C14 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H31 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H32 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H33 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H34 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H35 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H36 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H37 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H38 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H39 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H40 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H41 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H42 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H45 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H46 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H47 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H48 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H51 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H52 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H53 ? bmse000484 5 3 1 ? ? 2.016 ? ? ? 1 1 1 H54 ? bmse000484 5 3 2 ? ? 27.928 ? ? ? 1 1 1 C3 ? bmse000484 5 3 2 ? ? 27.928 ? ? ? 1 1 1 C4 ? bmse000484 5 3 2 ? ? 27.928 ? ? ? 1 1 1 C5 ? bmse000484 5 3 2 ? ? 27.928 ? ? ? 1 1 1 C6 ? bmse000484 5 3 2 ? ? 27.928 ? ? ? 1 1 1 C17 ? bmse000484 5 3 2 ? ? 27.928 ? ? ? 1 1 1 C18 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H31 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H32 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H33 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H34 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H35 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H36 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H37 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H38 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H39 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H40 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H41 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H42 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H45 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H46 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H47 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H48 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H51 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H52 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H53 ? bmse000484 5 4 1 ? ? 2.071 ? ? ? 1 1 1 H54 ? bmse000484 5 4 2 ? ? 27.236 ? ? ? 1 1 1 C3 ? bmse000484 5 4 2 ? ? 27.236 ? ? ? 1 1 1 C4 ? bmse000484 5 4 2 ? ? 27.236 ? ? ? 1 1 1 C5 ? bmse000484 5 4 2 ? ? 27.236 ? ? ? 1 1 1 C6 ? bmse000484 5 4 2 ? ? 27.236 ? ? ? 1 1 1 C17 ? bmse000484 5 4 2 ? ? 27.236 ? ? ? 1 1 1 C18 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H55 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H56 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H57 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H58 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H59 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H60 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H61 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H62 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H63 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H64 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H65 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H66 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H69 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H70 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H71 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H72 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H73 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H74 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H75 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H76 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H77 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H78 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H79 ? bmse000484 5 5 1 ? ? 1.678 ? ? ? 1 1 1 H80 ? bmse000484 5 5 2 ? ? 25.492 ? ? ? 1 1 1 C19 ? bmse000484 5 5 2 ? ? 25.492 ? ? ? 1 1 1 C20 ? bmse000484 5 5 2 ? ? 25.492 ? ? ? 1 1 1 C21 ? bmse000484 5 5 2 ? ? 25.492 ? ? ? 1 1 1 C22 ? bmse000484 5 5 2 ? ? 25.492 ? ? ? 1 1 1 C27 ? bmse000484 5 5 2 ? ? 25.492 ? ? ? 1 1 1 C28 ? bmse000484 5 5 2 ? ? 25.492 ? ? ? 1 1 1 C29 ? bmse000484 5 5 2 ? ? 25.492 ? ? ? 1 1 1 C30 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H55 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H56 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H57 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H58 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H59 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H60 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H61 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H62 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H63 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H64 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H65 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H66 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H69 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H70 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H71 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H72 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H73 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H74 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H75 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H76 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H77 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H78 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H79 ? bmse000484 5 6 1 ? ? 1.600 ? ? ? 1 1 1 H80 ? bmse000484 5 6 2 ? ? 17.119 ? ? ? 1 1 1 C19 ? bmse000484 5 6 2 ? ? 17.119 ? ? ? 1 1 1 C20 ? bmse000484 5 6 2 ? ? 17.119 ? ? ? 1 1 1 C21 ? bmse000484 5 6 2 ? ? 17.119 ? ? ? 1 1 1 C22 ? bmse000484 5 6 2 ? ? 17.119 ? ? ? 1 1 1 C27 ? bmse000484 5 6 2 ? ? 17.119 ? ? ? 1 1 1 C28 ? bmse000484 5 6 2 ? ? 17.119 ? ? ? 1 1 1 C29 ? bmse000484 5 6 2 ? ? 17.119 ? ? ? 1 1 1 C30 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H55 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H56 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H57 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H58 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H59 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H60 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H61 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H62 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H63 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H64 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H65 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H66 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H69 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H70 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H71 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H72 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H73 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H74 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H75 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H76 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H77 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H78 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H79 ? bmse000484 5 7 1 ? ? 1.600 ? ? ? 1 1 1 H80 ? bmse000484 5 7 2 ? ? 15.730 ? ? ? 1 1 1 C19 ? bmse000484 5 7 2 ? ? 15.730 ? ? ? 1 1 1 C20 ? bmse000484 5 7 2 ? ? 15.730 ? ? ? 1 1 1 C21 ? bmse000484 5 7 2 ? ? 15.730 ? ? ? 1 1 1 C22 ? bmse000484 5 7 2 ? ? 15.730 ? ? ? 1 1 1 C27 ? bmse000484 5 7 2 ? ? 15.730 ? ? ? 1 1 1 C28 ? bmse000484 5 7 2 ? ? 15.730 ? ? ? 1 1 1 C29 ? bmse000484 5 7 2 ? ? 15.730 ? ? ? 1 1 1 C30 ? bmse000484 5 stop_ save_