data_bmse000494 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000494 _Entry.Title Ergosterol _Entry.Version_type update _Entry.Submission_date 2008-05-07 _Entry.Accession_date 2008-05-07 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-05-07 _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.DOI 10.13018/BMSE000494 _Entry.BMRB_internal_directory_name ergosterol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000494 2 Mark Anderson E. bmse000494 3 John Markley L. bmse000494 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 bmse000494 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000494 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 28 bmse000494 '1H chemical shifts' 43 bmse000494 '1H chemical shifts' 43 bmse000494 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 . . 2008-05-07 2008-05-07 original BMRB 'Original spectra from MMC' bmse000494 2 . . 2008-07-09 2008-05-07 update BMRB 'fixed misplaced 2D coordinates' bmse000494 3 . . 2008-08-19 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000494 4 . . 2008-10-21 2008-05-07 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000494 5 . . 2008-10-21 2008-05-07 update BMRB 'Added assembly and entity information' bmse000494 6 . . 2008-10-28 2008-05-07 update BMRB 'added image and structure file paths' bmse000494 7 . . 2008-11-03 2008-05-07 update BMRB 'Altered tag names due to dictionary update' bmse000494 8 . . 2009-06-05 2008-05-07 update Author 'Updated data with new 13C reference' bmse000494 9 . . 2009-06-18 2008-05-07 update Author 'removed previous assignments,' bmse000494 10 . . 2009-06-18 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000494 11 . . 2009-07-20 2008-05-07 update BMRB 'Updated the InChI string to match PubChem' bmse000494 12 . . 2010-02-12 2008-05-07 update Author 'updated peak lists and data because of new referencing' bmse000494 13 . . 2010-11-11 2008-05-07 update BMRB 'Reset sweep widths to those found in parameter files' bmse000494 14 . . 2010-11-30 2008-05-07 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000494 15 . . 2011-03-04 2008-05-07 update BMRB 'Fixed peak list ID issue' bmse000494 16 . . 2011-04-04 2008-05-07 update BMRB 'Added Provenance tag to chem_comp' bmse000494 17 . . 2011-04-11 2008-05-07 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000494 18 . . 2011-09-09 2008-05-07 update BMRB 'Brought up to date with latest Dictionary' bmse000494 19 . . 2011-09-21 2008-05-07 update BMRB 'Standardized Experiment_file data paths' bmse000494 20 . . 2011-09-21 2008-05-07 update BMRB 'Added base dir to data file path' bmse000494 21 . . 2011-12-14 2008-05-07 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000494 22 . . 2012-09-13 2008-05-07 update BMRB 'Added PubChem SID 85165277 to database loop' bmse000494 23 . . 2012-10-17 2008-05-07 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000494 24 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000494 25 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000494 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000494 _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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000494 1 2 T. Barrett T. ? bmse000494 1 3 D. Benson D. A. bmse000494 1 4 S. Bryant S. H. bmse000494 1 5 K. Canese K. ? bmse000494 1 6 V. Chetvenin V. ? bmse000494 1 7 D. Church D. M. bmse000494 1 8 M. DiCuccio M. ? bmse000494 1 9 R. Edgar R. ? bmse000494 1 10 S. Federhen S. ? bmse000494 1 11 L. Geer L. Y. bmse000494 1 12 W. Helmberg W. ? bmse000494 1 13 Y. Kapustin Y. ? bmse000494 1 14 D. Kenton D. L. bmse000494 1 15 O. Khovayko O. ? bmse000494 1 16 D. Lipman D. J. bmse000494 1 17 T. Madden T. L. bmse000494 1 18 D. Maglott D. R. bmse000494 1 19 J. Ostell J. ? bmse000494 1 20 K. Pruitt K. D. bmse000494 1 21 G. Schuler G. D. bmse000494 1 22 L. Schriml L. M. bmse000494 1 23 E. Sequeira E. ? bmse000494 1 24 S. Sherry S. T. bmse000494 1 25 K. Sirotkin K. ? bmse000494 1 26 A. Souvorov A. ? bmse000494 1 27 G. Starchenko G. ? bmse000494 1 28 T. Suzek T. O. bmse000494 1 29 R. Tatusov R. ? bmse000494 1 30 T. Tatusova T. A. bmse000494 1 31 L. Bagner L. ? bmse000494 1 32 E. Yaschenko E. ? bmse000494 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000494 _Assembly.ID 1 _Assembly.Name Ergosterol _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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.Entry_ID _Entity_assembly.Assembly_ID 1 Ergosterol 1 $Ergosterol yes native no no bmse000494 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ergosterol _Entity.Sf_category entity _Entity.Sf_framecode Ergosterol _Entity.Entry_ID bmse000494 _Entity.ID 1 _Entity.Name Ergosterol _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 bmse000494 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 bmse000494 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Ergosterol n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000494 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 bmse000494 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Ergosterol 'chemical synthesis' bmse000494 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000494 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Ergosterol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000494 _Chem_comp.InChI_code InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C28 H44 O' _Chem_comp.Formula_weight 396.64836 _Chem_comp.Formula_mono_iso_wt_nat 396.3392160345 _Chem_comp.Formula_mono_iso_wt_13C 424.4331514929 _Chem_comp.Formula_mono_iso_wt_15N 396.3392160345 _Chem_comp.Formula_mono_iso_wt_13C_15N 424.4331514929 _Chem_comp.Image_file_name bmse000494.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000494.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID (22E)-ergosta-5,7,22-trien-3beta-ol synonym bmse000494 1 3beta-Hydroxy-5,7,22-ergostatriene synonym bmse000494 1 ergosta-5,7,22E-trien-3beta-ol synonym bmse000494 1 5,7,22-Ergostatrien-3beta-ol synonym bmse000494 1 Ergosterol synonym bmse000494 1 'Provitamin D2' synonym bmse000494 1 (22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol synonym bmse000494 1 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 ; InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 ; INCHI na na bmse000494 1 InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 INCHI ALATIS 3.003 bmse000494 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 ; (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol ; PUBCHEM_IUPAC_NAME bmse000494 1 ; (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000494 1 ; (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000494 1 ; (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol ; PUBCHEM_IUPAC_CAS_NAME bmse000494 1 ; (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000494 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C bmse000494 1 isomeric CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C bmse000494 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O29 O 2.5357 -3.6598 1 bmse000494 1 C28 C 7.9288 -0.6074 2 bmse000494 1 C25 C 7.9288 -1.6074 3 bmse000494 1 C24 C 8.8750 -0.3027 4 bmse000494 1 C26 C 6.1968 -1.6074 5 bmse000494 1 C16 C 7.0628 -0.1074 6 bmse000494 1 C23 C 7.0628 -2.1074 7 bmse000494 1 C12 C 8.8750 -1.9122 8 bmse000494 1 C27 C 5.2868 -2.1143 9 bmse000494 1 C11 C 9.4587 -1.1074 10 bmse000494 1 C14 C 6.1968 -0.6074 11 bmse000494 1 C6 C 7.9288 0.3926 12 bmse000494 1 C20 C 9.1857 0.6478 13 bmse000494 1 C21 C 5.2787 -3.1559 14 bmse000494 1 C15 C 4.3599 -1.5502 15 bmse000494 1 C10 C 7.0789 -3.1489 16 bmse000494 1 C5 C 5.2945 -1.1143 17 bmse000494 1 C9 C 6.1808 -3.6767 18 bmse000494 1 C17 C 4.3433 -3.7056 19 bmse000494 1 C13 C 3.4121 -2.0781 20 bmse000494 1 C22 C 3.4037 -3.1631 21 bmse000494 1 C4 C 8.5179 1.3921 22 bmse000494 1 C8 C 10.1642 0.8540 23 bmse000494 1 C7 C 10.4749 1.8046 24 bmse000494 1 C19 C 11.4534 2.0108 25 bmse000494 1 C18 C 11.7640 2.9613 26 bmse000494 1 C3 C 12.1212 1.2665 27 bmse000494 1 C1 C 12.7425 3.1675 28 bmse000494 1 C2 C 11.0962 3.7056 29 bmse000494 1 H71 H 8.0188 -2.4527 30 bmse000494 1 H70 H 9.7148 -0.1708 31 bmse000494 1 H72 H 6.9329 -1.1824 32 bmse000494 1 H62 H 7.4613 0.3675 33 bmse000494 1 H63 H 6.6643 0.3675 34 bmse000494 1 H54 H 8.6240 -2.4791 35 bmse000494 1 H55 H 9.4124 -2.2214 36 bmse000494 1 H52 H 9.9195 -1.5222 37 bmse000494 1 H53 H 9.9195 -0.6927 38 bmse000494 1 H58 H 5.9847 -0.0248 39 bmse000494 1 H59 H 5.5862 -0.7151 40 bmse000494 1 H47 H 8.5488 0.3926 41 bmse000494 1 H45 H 7.9288 1.0126 42 bmse000494 1 H46 H 7.3088 0.3926 43 bmse000494 1 H68 H 9.3783 1.2371 44 bmse000494 1 H60 H 4.7681 -1.0835 45 bmse000494 1 H61 H 3.9700 -1.0682 46 bmse000494 1 H51 H 7.6193 -3.4527 47 bmse000494 1 H44 H 5.9145 -1.1191 48 bmse000494 1 H42 H 5.2993 -0.4943 49 bmse000494 1 H43 H 4.6745 -1.1095 50 bmse000494 1 H50 H 6.1832 -4.2967 51 bmse000494 1 H64 H 3.9460 -4.1816 52 bmse000494 1 H65 H 4.7443 -4.1785 53 bmse000494 1 H56 H 3.2075 -1.4929 54 bmse000494 1 H57 H 2.8004 -2.1795 55 bmse000494 1 H69 H 3.4025 -3.7831 56 bmse000494 1 H39 H 8.9793 1.8062 57 bmse000494 1 H40 H 8.1038 1.8536 58 bmse000494 1 H41 H 8.0564 0.9781 59 bmse000494 1 H49 H 10.5783 0.3926 60 bmse000494 1 H48 H 10.0608 2.2660 61 bmse000494 1 H73 H 2.0000 -3.3477 62 bmse000494 1 H67 H 12.0601 2.1386 63 bmse000494 1 H66 H 12.1781 2.4998 64 bmse000494 1 H38 H 11.6598 0.8524 65 bmse000494 1 H36 H 12.5353 0.8050 66 bmse000494 1 H37 H 12.5827 1.6805 67 bmse000494 1 H31 H 12.8704 2.5608 68 bmse000494 1 H32 H 13.3492 3.2954 69 bmse000494 1 H30 H 12.6147 3.7742 70 bmse000494 1 H33 H 11.5577 4.1197 71 bmse000494 1 H35 H 10.6821 4.1671 72 bmse000494 1 H34 H 10.6347 3.2915 73 bmse000494 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O29 O1 BMRB bmse000494 1 C28 C2 BMRB bmse000494 1 C25 C3 BMRB bmse000494 1 C24 C4 BMRB bmse000494 1 C26 C5 BMRB bmse000494 1 C16 C6 BMRB bmse000494 1 C23 C7 BMRB bmse000494 1 C12 C8 BMRB bmse000494 1 C27 C9 BMRB bmse000494 1 C11 C10 BMRB bmse000494 1 C14 C11 BMRB bmse000494 1 C6 C12 BMRB bmse000494 1 C20 C13 BMRB bmse000494 1 C21 C14 BMRB bmse000494 1 C15 C15 BMRB bmse000494 1 C10 C16 BMRB bmse000494 1 C5 C17 BMRB bmse000494 1 C9 C18 BMRB bmse000494 1 C17 C19 BMRB bmse000494 1 C13 C20 BMRB bmse000494 1 C22 C21 BMRB bmse000494 1 C4 C22 BMRB bmse000494 1 C8 C23 BMRB bmse000494 1 C7 C24 BMRB bmse000494 1 C19 C25 BMRB bmse000494 1 C18 C26 BMRB bmse000494 1 C3 C27 BMRB bmse000494 1 C1 C28 BMRB bmse000494 1 C2 C29 BMRB bmse000494 1 H71 H30 BMRB bmse000494 1 H70 H31 BMRB bmse000494 1 H72 H32 BMRB bmse000494 1 H62 H33 BMRB bmse000494 1 H63 H34 BMRB bmse000494 1 H54 H35 BMRB bmse000494 1 H55 H36 BMRB bmse000494 1 H52 H37 BMRB bmse000494 1 H53 H38 BMRB bmse000494 1 H58 H39 BMRB bmse000494 1 H59 H40 BMRB bmse000494 1 H47 H41 BMRB bmse000494 1 H45 H42 BMRB bmse000494 1 H46 H43 BMRB bmse000494 1 H68 H44 BMRB bmse000494 1 H60 H45 BMRB bmse000494 1 H61 H46 BMRB bmse000494 1 H51 H47 BMRB bmse000494 1 H44 H48 BMRB bmse000494 1 H42 H49 BMRB bmse000494 1 H43 H50 BMRB bmse000494 1 H50 H51 BMRB bmse000494 1 H64 H52 BMRB bmse000494 1 H65 H53 BMRB bmse000494 1 H56 H54 BMRB bmse000494 1 H57 H55 BMRB bmse000494 1 H69 H56 BMRB bmse000494 1 H39 H57 BMRB bmse000494 1 H40 H58 BMRB bmse000494 1 H41 H59 BMRB bmse000494 1 H49 H60 BMRB bmse000494 1 H48 H61 BMRB bmse000494 1 H73 H62 BMRB bmse000494 1 H67 H63 BMRB bmse000494 1 H66 H64 BMRB bmse000494 1 H38 H65 BMRB bmse000494 1 H36 H66 BMRB bmse000494 1 H37 H67 BMRB bmse000494 1 H31 H68 BMRB bmse000494 1 H32 H69 BMRB bmse000494 1 H30 H70 BMRB bmse000494 1 H33 H71 BMRB bmse000494 1 H35 H72 BMRB bmse000494 1 H34 H73 BMRB bmse000494 1 O29 O29 ALATIS bmse000494 1 C28 C28 ALATIS bmse000494 1 C25 C25 ALATIS bmse000494 1 C24 C24 ALATIS bmse000494 1 C26 C26 ALATIS bmse000494 1 C16 C16 ALATIS bmse000494 1 C23 C23 ALATIS bmse000494 1 C12 C12 ALATIS bmse000494 1 C27 C27 ALATIS bmse000494 1 C11 C11 ALATIS bmse000494 1 C14 C14 ALATIS bmse000494 1 C6 C6 ALATIS bmse000494 1 C20 C20 ALATIS bmse000494 1 C21 C21 ALATIS bmse000494 1 C15 C15 ALATIS bmse000494 1 C10 C10 ALATIS bmse000494 1 C5 C5 ALATIS bmse000494 1 C9 C9 ALATIS bmse000494 1 C17 C17 ALATIS bmse000494 1 C13 C13 ALATIS bmse000494 1 C22 C22 ALATIS bmse000494 1 C4 C4 ALATIS bmse000494 1 C8 C8 ALATIS bmse000494 1 C7 C7 ALATIS bmse000494 1 C19 C19 ALATIS bmse000494 1 C18 C18 ALATIS bmse000494 1 C3 C3 ALATIS bmse000494 1 C1 C1 ALATIS bmse000494 1 C2 C2 ALATIS bmse000494 1 H71 H71 ALATIS bmse000494 1 H70 H70 ALATIS bmse000494 1 H72 H72 ALATIS bmse000494 1 H62 H62 ALATIS bmse000494 1 H63 H63 ALATIS bmse000494 1 H54 H54 ALATIS bmse000494 1 H55 H55 ALATIS bmse000494 1 H52 H52 ALATIS bmse000494 1 H53 H53 ALATIS bmse000494 1 H58 H58 ALATIS bmse000494 1 H59 H59 ALATIS bmse000494 1 H47 H47 ALATIS bmse000494 1 H45 H45 ALATIS bmse000494 1 H46 H46 ALATIS bmse000494 1 H68 H68 ALATIS bmse000494 1 H60 H60 ALATIS bmse000494 1 H61 H61 ALATIS bmse000494 1 H51 H51 ALATIS bmse000494 1 H44 H44 ALATIS bmse000494 1 H42 H42 ALATIS bmse000494 1 H43 H43 ALATIS bmse000494 1 H50 H50 ALATIS bmse000494 1 H64 H64 ALATIS bmse000494 1 H65 H65 ALATIS bmse000494 1 H56 H56 ALATIS bmse000494 1 H57 H57 ALATIS bmse000494 1 H69 H69 ALATIS bmse000494 1 H39 H39 ALATIS bmse000494 1 H40 H40 ALATIS bmse000494 1 H41 H41 ALATIS bmse000494 1 H49 H49 ALATIS bmse000494 1 H48 H48 ALATIS bmse000494 1 H73 H73 ALATIS bmse000494 1 H67 H67 ALATIS bmse000494 1 H66 H66 ALATIS bmse000494 1 H38 H38 ALATIS bmse000494 1 H36 H36 ALATIS bmse000494 1 H37 H37 ALATIS bmse000494 1 H31 H31 ALATIS bmse000494 1 H32 H32 ALATIS bmse000494 1 H30 H30 ALATIS bmse000494 1 H33 H33 ALATIS bmse000494 1 H35 H35 ALATIS bmse000494 1 H34 H34 ALATIS bmse000494 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C22 O29 bmse000494 1 2 covalent SING O29 H73 bmse000494 1 3 covalent SING C28 C25 bmse000494 1 4 covalent SING C28 C24 bmse000494 1 5 covalent SING C28 C16 bmse000494 1 6 covalent SING C28 C6 bmse000494 1 7 covalent SING C25 C23 bmse000494 1 8 covalent SING C25 C12 bmse000494 1 9 covalent SING C25 H71 bmse000494 1 10 covalent SING C24 C11 bmse000494 1 11 covalent SING C24 C20 bmse000494 1 12 covalent SING C24 H70 bmse000494 1 13 covalent SING C26 C23 bmse000494 1 14 covalent SING C26 C27 bmse000494 1 15 covalent SING C26 C14 bmse000494 1 16 covalent SING C26 H72 bmse000494 1 17 covalent SING C16 C14 bmse000494 1 18 covalent SING C16 H62 bmse000494 1 19 covalent SING C16 H63 bmse000494 1 20 covalent DOUB C23 C10 bmse000494 1 21 covalent SING C12 C11 bmse000494 1 22 covalent SING C12 H54 bmse000494 1 23 covalent SING C12 H55 bmse000494 1 24 covalent SING C27 C21 bmse000494 1 25 covalent SING C27 C15 bmse000494 1 26 covalent SING C27 C5 bmse000494 1 27 covalent SING C11 H52 bmse000494 1 28 covalent SING C11 H53 bmse000494 1 29 covalent SING C14 H58 bmse000494 1 30 covalent SING C14 H59 bmse000494 1 31 covalent SING C6 H47 bmse000494 1 32 covalent SING C6 H45 bmse000494 1 33 covalent SING C6 H46 bmse000494 1 34 covalent SING C20 C4 bmse000494 1 35 covalent SING C20 C8 bmse000494 1 36 covalent SING C20 H68 bmse000494 1 37 covalent DOUB C21 C9 bmse000494 1 38 covalent SING C21 C17 bmse000494 1 39 covalent SING C15 C13 bmse000494 1 40 covalent SING C15 H60 bmse000494 1 41 covalent SING C15 H61 bmse000494 1 42 covalent SING C10 C9 bmse000494 1 43 covalent SING C10 H51 bmse000494 1 44 covalent SING C5 H44 bmse000494 1 45 covalent SING C5 H42 bmse000494 1 46 covalent SING C5 H43 bmse000494 1 47 covalent SING C9 H50 bmse000494 1 48 covalent SING C17 C22 bmse000494 1 49 covalent SING C17 H64 bmse000494 1 50 covalent SING C17 H65 bmse000494 1 51 covalent SING C13 C22 bmse000494 1 52 covalent SING C13 H56 bmse000494 1 53 covalent SING C13 H57 bmse000494 1 54 covalent SING C22 H69 bmse000494 1 55 covalent SING C4 H39 bmse000494 1 56 covalent SING C4 H40 bmse000494 1 57 covalent SING C4 H41 bmse000494 1 58 covalent DOUB C8 C7 bmse000494 1 59 covalent SING C8 H49 bmse000494 1 60 covalent SING C7 C19 bmse000494 1 61 covalent SING C7 H48 bmse000494 1 62 covalent SING C19 C18 bmse000494 1 63 covalent SING C19 C3 bmse000494 1 64 covalent SING C19 H67 bmse000494 1 65 covalent SING C18 C1 bmse000494 1 66 covalent SING C18 C2 bmse000494 1 67 covalent SING C18 H66 bmse000494 1 68 covalent SING C3 H38 bmse000494 1 69 covalent SING C3 H36 bmse000494 1 70 covalent SING C3 H37 bmse000494 1 71 covalent SING C1 H31 bmse000494 1 72 covalent SING C1 H32 bmse000494 1 73 covalent SING C1 H30 bmse000494 1 74 covalent SING C2 H33 bmse000494 1 75 covalent SING C2 H35 bmse000494 1 76 covalent SING C2 H34 bmse000494 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_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165277 sid Ergosterol 'matching entry' bmse000494 1 no PubChem 444679 cid Ergosterol 'matching entry' bmse000494 1 no PubChem 8143588 sid Ergosterol 'matching entry' bmse000494 1 no PubChem 24868972 sid Ergosterol 'matching entry' bmse000494 1 no PubChem 4835 sid Ergosterol 'matching entry' bmse000494 1 no PubChem 26703638 sid Ergosterol 'matching entry' bmse000494 1 no PubChem 14714889 sid Ergosterol 'matching entry' bmse000494 1 no PubChem 12210468 sid Ergosterol 'matching entry' bmse000494 1 no PubChem 48185258 sid Ergosterol 'matching entry' bmse000494 1 no 'CAS Registry' 57-87-4 'registry number' Ergosterol 'matching entry' bmse000494 1 no Sigma-Aldrich 45480_FLUKA ? Ergosterol 'matching entry' bmse000494 1 no ChEBI CHEBI:16933 ? Ergosterol 'matching entry' bmse000494 1 no ChemBank ACon0_000429 ? Ergosterol 'matching entry' bmse000494 1 no LipidMAPS LMST01030093 ? Ergosterol 'matching entry' bmse000494 1 no ZINC ZINC04084618 ? Ergosterol 'matching entry' bmse000494 1 no MMDB 55679.2 ? Ergosterol 'matching entry' bmse000494 1 no KEGG C01694 'compound ID' Ergosterol 'matching entry' bmse000494 1 yes MMCD cq_01089 ? Ergosterol 'matchin entry' bmse000494 1 yes MDL MFCD00003623 ? Ergosterol 'matching entry' bmse000494 1 no PDB ERG 'Chemical Component' Ergosterol 'matching entry' bmse000494 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 bmse000494 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000494 _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Ergosterol 'natural abundance' 1 $Ergosterol Solute Saturated 1 Sigma Ergosterol n/a bmse000494 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000494 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000494 1 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 bmse000494 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000494 1 temperature 298 K bmse000494 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000494 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000494 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000494 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000494 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000494 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000494 2 Processing bmse000494 2 'Data analysis' bmse000494 2 'Peak picking' bmse000494 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000494 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000494 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000494 3 'Peak picking' bmse000494 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000494 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000494 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000494 4 'Peak picking' bmse000494 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000494 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 bmse000494 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000494 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000494 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000494 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000494 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000494 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000494 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000494 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000494 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000494 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000494 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000494 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000494 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000494 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000494 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000494 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000494 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000494 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000494 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000494 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000494 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000494 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000494 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000494 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000494 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse000494 _Chem_shift_reference.ID 1 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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000494 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000494 1 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_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 bmse000494 _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 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 bmse000494 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000494 1 3 '1D 13C' 1 $sample_1 bmse000494 1 4 '1D DEPT90' 1 $sample_1 bmse000494 1 5 '1D DEPT135' 1 $sample_1 bmse000494 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000494 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000494 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000494 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000494 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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C28 C 13 67.009 4 C2 bmse000494 1 2 1 1 1 C25 C 13 55.714 4 C3 bmse000494 1 3 1 1 1 C24 C 13 54.547 4 C4 bmse000494 1 4 1 1 1 C26 C 13 46.226 4 C5 bmse000494 1 5 1 1 1 C16 C 13 40.774 4 C6 bmse000494 1 6 1 1 1 C23 C 13 141.359 1 C7 bmse000494 1 7 1 1 1 C12 C 13 39.075 4 C8 bmse000494 1 8 1 1 1 C27 C 13 37.014 4 C9 bmse000494 1 9 1 1 1 C11 C 13 38.366 4 C10 bmse000494 1 10 1 1 1 C14 C 13 31.969 4 C11 bmse000494 1 11 1 1 1 C6 C 13 19.955 4 C12 bmse000494 1 12 1 1 1 C20 C 13 42.816 4 C13 bmse000494 1 13 1 1 1 C21 C 13 142.437 1 C14 bmse000494 1 14 1 1 1 C15 C 13 28.293 4 C15 bmse000494 1 15 1 1 1 C10 C 13 122.247 4 C16 bmse000494 1 16 1 1 1 C5 C 13 19.650 4 C17 bmse000494 1 17 1 1 1 C9 C 13 118.943 4 C18 bmse000494 1 18 1 1 1 C17 C 13 22.992 4 C19 bmse000494 1 19 1 1 1 C13 C 13 21.099 4 C20 bmse000494 1 20 1 1 1 C22 C 13 73.111 1 C21 bmse000494 1 21 1 1 1 C4 C 13 17.599 4 C22 bmse000494 1 22 1 1 1 C8 C 13 138.226 4 C23 bmse000494 1 23 1 1 1 C7 C 13 134.621 4 C24 bmse000494 1 24 1 1 1 C19 C 13 40.429 4 C25 bmse000494 1 25 1 1 1 C18 C 13 33.014 4 C26 bmse000494 1 26 1 1 1 C3 C 13 16.271 4 C27 bmse000494 1 27 1 1 1 C1 C 13 12.045 4 C28 bmse000494 1 28 1 1 1 C2 C 13 19.955 4 C29 bmse000494 1 29 1 1 1 H71 H 1 2.015 4 H30 bmse000494 1 30 1 1 1 H70 H 1 1.877 4 H31 bmse000494 1 31 1 1 1 H72 H 1 1.481 4 H32 bmse000494 1 32 1 1 1 H62 H 1 2.468 4 H33 bmse000494 1 33 1 1 1 H63 H 1 2.284 4 H34 bmse000494 1 34 1 1 1 H54 H 1 2.015 4 H35 bmse000494 1 35 1 1 1 H55 H 1 1.877 4 H36 bmse000494 1 36 1 1 1 H52 H 1 1.666 4 H37 bmse000494 1 37 1 1 1 H53 H 1 1.481 4 H38 bmse000494 1 38 1 1 1 H58 H 1 1.298 4 H39 bmse000494 1 39 1 1 1 H59 H 1 2.468 4 H40 bmse000494 1 40 1 1 1 H47 H 1 1.035 4 H41 bmse000494 1 41 1 1 1 H45 H 1 0.925 4 H42 bmse000494 1 42 1 1 1 H46 H 1 0.831 4 H43 bmse000494 1 43 1 1 1 H68 H 1 1.298 4 H44 bmse000494 1 44 1 1 1 H60 H 1 2.284 4 H45 bmse000494 1 45 1 1 1 H61 H 1 2.015 4 H46 bmse000494 1 46 1 1 1 H51 H 1 5.571 4 H47 bmse000494 1 47 1 1 1 H44 H 1 0.630 4 H48 bmse000494 1 48 1 1 1 H42 H 1 1.035 4 H49 bmse000494 1 49 1 1 1 H43 H 1 0.925 4 H50 bmse000494 1 50 1 1 1 H50 H 1 5.383 4 H51 bmse000494 1 51 1 1 1 H64 H 1 1.877 4 H52 bmse000494 1 52 1 1 1 H65 H 1 1.666 4 H53 bmse000494 1 53 1 1 1 H56 H 1 1.481 4 H54 bmse000494 1 54 1 1 1 H57 H 1 1.298 4 H55 bmse000494 1 55 1 1 1 H69 H 1 3.638 1 H56 bmse000494 1 56 1 1 1 H39 H 1 0.831 4 H57 bmse000494 1 57 1 1 1 H40 H 1 0.630 4 H58 bmse000494 1 58 1 1 1 H41 H 1 1.035 4 H59 bmse000494 1 59 1 1 1 H49 H 1 5.199 4 H60 bmse000494 1 60 1 1 1 H48 H 1 5.199 4 H61 bmse000494 1 61 1 1 1 H67 H 1 2.015 4 H63 bmse000494 1 62 1 1 1 H66 H 1 1.877 4 H64 bmse000494 1 63 1 1 1 H38 H 1 0.925 4 H65 bmse000494 1 64 1 1 1 H36 H 1 0.831 4 H66 bmse000494 1 65 1 1 1 H37 H 1 0.630 4 H67 bmse000494 1 66 1 1 1 H31 H 1 1.035 4 H68 bmse000494 1 67 1 1 1 H32 H 1 0.925 4 H69 bmse000494 1 68 1 1 1 H30 H 1 0.831 4 H70 bmse000494 1 69 1 1 1 H33 H 1 0.630 4 H71 bmse000494 1 70 1 1 1 H35 H 1 1.035 4 H72 bmse000494 1 71 1 1 1 H34 H 1 0.925 4 H73 bmse000494 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 1 bmse000494 1 1 8 bmse000494 1 2 2 bmse000494 1 2 3 bmse000494 1 3 4 bmse000494 1 3 12 bmse000494 1 3 24 bmse000494 1 3 25 bmse000494 1 4 5 bmse000494 1 4 7 bmse000494 1 4 9 bmse000494 1 4 10 bmse000494 1 4 14 bmse000494 1 4 18 bmse000494 1 4 19 bmse000494 1 5 11 bmse000494 1 5 16 bmse000494 1 5 21 bmse000494 1 5 26 bmse000494 1 5 27 bmse000494 1 5 28 bmse000494 1 6 15 bmse000494 1 6 17 bmse000494 1 7 22 bmse000494 1 7 23 bmse000494 1 8 29 bmse000494 1 8 30 bmse000494 1 8 31 bmse000494 1 8 43 bmse000494 1 8 61 bmse000494 1 8 62 bmse000494 1 9 32 bmse000494 1 9 33 bmse000494 1 9 34 bmse000494 1 9 35 bmse000494 1 9 36 bmse000494 1 9 37 bmse000494 1 9 38 bmse000494 1 9 39 bmse000494 1 9 44 bmse000494 1 9 45 bmse000494 1 9 51 bmse000494 1 9 52 bmse000494 1 9 53 bmse000494 1 9 54 bmse000494 1 10 40 bmse000494 1 10 41 bmse000494 1 10 42 bmse000494 1 10 47 bmse000494 1 10 48 bmse000494 1 10 49 bmse000494 1 10 56 bmse000494 1 10 57 bmse000494 1 10 58 bmse000494 1 10 63 bmse000494 1 10 64 bmse000494 1 10 65 bmse000494 1 10 66 bmse000494 1 10 67 bmse000494 1 10 68 bmse000494 1 10 69 bmse000494 1 10 70 bmse000494 1 10 71 bmse000494 1 11 46 bmse000494 1 11 50 bmse000494 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse000494 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000494 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000494 1 4 $software_4 bmse000494 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000494 1 2 bmse000494 1 3 bmse000494 1 4 bmse000494 1 5 bmse000494 1 6 bmse000494 1 7 bmse000494 1 8 bmse000494 1 9 bmse000494 1 10 bmse000494 1 11 bmse000494 1 12 bmse000494 1 13 bmse000494 1 14 bmse000494 1 15 bmse000494 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000494 1 2 1 integration bmse000494 1 3 2 integration bmse000494 1 4 1 integration bmse000494 1 5 1 integration bmse000494 1 6 1 integration bmse000494 1 7 3 integration bmse000494 1 8 3 integration bmse000494 1 9 6 integration bmse000494 1 10 2 integration bmse000494 1 11 5 integration bmse000494 1 12 3 integration bmse000494 1 13 6 integration bmse000494 1 14 6 integration bmse000494 1 15 3 integration bmse000494 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.571 m bmse000494 1 2 1 5.383 m bmse000494 1 3 1 5.199 m bmse000494 1 4 1 3.637 m bmse000494 1 5 1 2.468 m bmse000494 1 6 1 2.284 t bmse000494 1 7 1 2.015 m bmse000494 1 8 1 1.877 m bmse000494 1 9 1 1.666 m bmse000494 1 10 1 1.481 m bmse000494 1 11 1 1.298 m bmse000494 1 12 1 1.035 d bmse000494 1 13 1 0.925 t bmse000494 1 14 1 0.831 t bmse000494 1 15 1 0.630 s bmse000494 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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 5.571 1 1 1 H50 4 bmse000494 1 1 1 5.571 1 1 1 H51 4 bmse000494 1 2 1 5.383 1 1 1 H50 4 bmse000494 1 2 1 5.383 1 1 1 H51 4 bmse000494 1 3 1 5.199 1 1 1 H49 4 bmse000494 1 3 1 5.199 1 1 1 H48 4 bmse000494 1 4 1 3.637 1 1 1 H69 1 bmse000494 1 5 1 2.468 1 1 1 H62 4 bmse000494 1 5 1 2.468 1 1 1 H63 4 bmse000494 1 5 1 2.468 1 1 1 H54 4 bmse000494 1 5 1 2.468 1 1 1 H55 4 bmse000494 1 5 1 2.468 1 1 1 H52 4 bmse000494 1 5 1 2.468 1 1 1 H53 4 bmse000494 1 5 1 2.468 1 1 1 H58 4 bmse000494 1 5 1 2.468 1 1 1 H59 4 bmse000494 1 5 1 2.468 1 1 1 H60 4 bmse000494 1 5 1 2.468 1 1 1 H60 4 bmse000494 1 5 1 2.468 1 1 1 H64 4 bmse000494 1 5 1 2.468 1 1 1 H65 4 bmse000494 1 5 1 2.468 1 1 1 H56 4 bmse000494 1 5 1 2.468 1 1 1 H57 4 bmse000494 1 6 1 2.284 1 1 1 H62 4 bmse000494 1 6 1 2.284 1 1 1 H63 4 bmse000494 1 6 1 2.284 1 1 1 H54 4 bmse000494 1 6 1 2.284 1 1 1 H55 4 bmse000494 1 6 1 2.284 1 1 1 H52 4 bmse000494 1 6 1 2.284 1 1 1 H53 4 bmse000494 1 6 1 2.284 1 1 1 H58 4 bmse000494 1 6 1 2.284 1 1 1 H59 4 bmse000494 1 6 1 2.284 1 1 1 H60 4 bmse000494 1 6 1 2.284 1 1 1 H60 4 bmse000494 1 6 1 2.284 1 1 1 H64 4 bmse000494 1 6 1 2.284 1 1 1 H65 4 bmse000494 1 6 1 2.284 1 1 1 H56 4 bmse000494 1 6 1 2.284 1 1 1 H57 4 bmse000494 1 7 1 2.015 1 1 1 H62 4 bmse000494 1 7 1 2.015 1 1 1 H63 4 bmse000494 1 7 1 2.015 1 1 1 H54 4 bmse000494 1 7 1 2.015 1 1 1 H55 4 bmse000494 1 7 1 2.015 1 1 1 H52 4 bmse000494 1 7 1 2.015 1 1 1 H53 4 bmse000494 1 7 1 2.015 1 1 1 H58 4 bmse000494 1 7 1 2.015 1 1 1 H59 4 bmse000494 1 7 1 2.015 1 1 1 H60 4 bmse000494 1 7 1 2.015 1 1 1 H60 4 bmse000494 1 7 1 2.015 1 1 1 H64 4 bmse000494 1 7 1 2.015 1 1 1 H65 4 bmse000494 1 7 1 2.015 1 1 1 H56 4 bmse000494 1 7 1 2.015 1 1 1 H57 4 bmse000494 1 7 1 2.015 1 1 1 H71 4 bmse000494 1 7 1 2.015 1 1 1 H70 4 bmse000494 1 7 1 2.015 1 1 1 H72 4 bmse000494 1 7 1 2.015 1 1 1 H68 4 bmse000494 1 7 1 2.015 1 1 1 H67 4 bmse000494 1 7 1 2.015 1 1 1 H66 4 bmse000494 1 8 1 1.877 1 1 1 H62 4 bmse000494 1 8 1 1.877 1 1 1 H63 4 bmse000494 1 8 1 1.877 1 1 1 H54 4 bmse000494 1 8 1 1.877 1 1 1 H55 4 bmse000494 1 8 1 1.877 1 1 1 H52 4 bmse000494 1 8 1 1.877 1 1 1 H53 4 bmse000494 1 8 1 1.877 1 1 1 H58 4 bmse000494 1 8 1 1.877 1 1 1 H59 4 bmse000494 1 8 1 1.877 1 1 1 H60 4 bmse000494 1 8 1 1.877 1 1 1 H60 4 bmse000494 1 8 1 1.877 1 1 1 H64 4 bmse000494 1 8 1 1.877 1 1 1 H65 4 bmse000494 1 8 1 1.877 1 1 1 H56 4 bmse000494 1 8 1 1.877 1 1 1 H57 4 bmse000494 1 8 1 1.877 1 1 1 H71 4 bmse000494 1 8 1 1.877 1 1 1 H70 4 bmse000494 1 8 1 1.877 1 1 1 H72 4 bmse000494 1 8 1 1.877 1 1 1 H68 4 bmse000494 1 8 1 1.877 1 1 1 H67 4 bmse000494 1 8 1 1.877 1 1 1 H66 4 bmse000494 1 9 1 1.666 1 1 1 H62 4 bmse000494 1 9 1 1.666 1 1 1 H63 4 bmse000494 1 9 1 1.666 1 1 1 H54 4 bmse000494 1 9 1 1.666 1 1 1 H55 4 bmse000494 1 9 1 1.666 1 1 1 H52 4 bmse000494 1 9 1 1.666 1 1 1 H53 4 bmse000494 1 9 1 1.666 1 1 1 H58 4 bmse000494 1 9 1 1.666 1 1 1 H59 4 bmse000494 1 9 1 1.666 1 1 1 H60 4 bmse000494 1 9 1 1.666 1 1 1 H60 4 bmse000494 1 9 1 1.666 1 1 1 H64 4 bmse000494 1 9 1 1.666 1 1 1 H65 4 bmse000494 1 9 1 1.666 1 1 1 H56 4 bmse000494 1 9 1 1.666 1 1 1 H57 4 bmse000494 1 10 1 1.481 1 1 1 H62 4 bmse000494 1 10 1 1.481 1 1 1 H63 4 bmse000494 1 10 1 1.481 1 1 1 H54 4 bmse000494 1 10 1 1.481 1 1 1 H55 4 bmse000494 1 10 1 1.481 1 1 1 H52 4 bmse000494 1 10 1 1.481 1 1 1 H53 4 bmse000494 1 10 1 1.481 1 1 1 H58 4 bmse000494 1 10 1 1.481 1 1 1 H59 4 bmse000494 1 10 1 1.481 1 1 1 H60 4 bmse000494 1 10 1 1.481 1 1 1 H60 4 bmse000494 1 10 1 1.481 1 1 1 H64 4 bmse000494 1 10 1 1.481 1 1 1 H65 4 bmse000494 1 10 1 1.481 1 1 1 H56 4 bmse000494 1 10 1 1.481 1 1 1 H57 4 bmse000494 1 10 1 1.481 1 1 1 H71 4 bmse000494 1 10 1 1.481 1 1 1 H70 4 bmse000494 1 10 1 1.481 1 1 1 H72 4 bmse000494 1 10 1 1.481 1 1 1 H68 4 bmse000494 1 10 1 1.481 1 1 1 H67 4 bmse000494 1 10 1 1.481 1 1 1 H66 4 bmse000494 1 11 1 1.298 1 1 1 H62 4 bmse000494 1 11 1 1.298 1 1 1 H63 4 bmse000494 1 11 1 1.298 1 1 1 H54 4 bmse000494 1 11 1 1.298 1 1 1 H55 4 bmse000494 1 11 1 1.298 1 1 1 H52 4 bmse000494 1 11 1 1.298 1 1 1 H53 4 bmse000494 1 11 1 1.298 1 1 1 H58 4 bmse000494 1 11 1 1.298 1 1 1 H59 4 bmse000494 1 11 1 1.298 1 1 1 H60 4 bmse000494 1 11 1 1.298 1 1 1 H60 4 bmse000494 1 11 1 1.298 1 1 1 H64 4 bmse000494 1 11 1 1.298 1 1 1 H65 4 bmse000494 1 11 1 1.298 1 1 1 H56 4 bmse000494 1 11 1 1.298 1 1 1 H57 4 bmse000494 1 11 1 1.298 1 1 1 H71 4 bmse000494 1 11 1 1.298 1 1 1 H70 4 bmse000494 1 11 1 1.298 1 1 1 H72 4 bmse000494 1 11 1 1.298 1 1 1 H68 4 bmse000494 1 11 1 1.298 1 1 1 H67 4 bmse000494 1 11 1 1.298 1 1 1 H66 4 bmse000494 1 12 1 1.035 1 1 1 H47 4 bmse000494 1 12 1 1.035 1 1 1 H45 4 bmse000494 1 12 1 1.035 1 1 1 H46 4 bmse000494 1 12 1 1.035 1 1 1 H44 4 bmse000494 1 12 1 1.035 1 1 1 H42 4 bmse000494 1 12 1 1.035 1 1 1 H43 4 bmse000494 1 12 1 1.035 1 1 1 H39 4 bmse000494 1 12 1 1.035 1 1 1 H40 4 bmse000494 1 12 1 1.035 1 1 1 H41 4 bmse000494 1 12 1 1.035 1 1 1 H38 4 bmse000494 1 12 1 1.035 1 1 1 H36 4 bmse000494 1 12 1 1.035 1 1 1 H37 4 bmse000494 1 12 1 1.035 1 1 1 H31 4 bmse000494 1 12 1 1.035 1 1 1 H32 4 bmse000494 1 12 1 1.035 1 1 1 H30 4 bmse000494 1 12 1 1.035 1 1 1 H33 4 bmse000494 1 12 1 1.035 1 1 1 H35 4 bmse000494 1 12 1 1.035 1 1 1 H34 4 bmse000494 1 13 1 0.925 1 1 1 H47 4 bmse000494 1 13 1 0.925 1 1 1 H45 4 bmse000494 1 13 1 0.925 1 1 1 H46 4 bmse000494 1 13 1 0.925 1 1 1 H44 4 bmse000494 1 13 1 0.925 1 1 1 H42 4 bmse000494 1 13 1 0.925 1 1 1 H43 4 bmse000494 1 13 1 0.925 1 1 1 H39 4 bmse000494 1 13 1 0.925 1 1 1 H40 4 bmse000494 1 13 1 0.925 1 1 1 H41 4 bmse000494 1 13 1 0.925 1 1 1 H38 4 bmse000494 1 13 1 0.925 1 1 1 H36 4 bmse000494 1 13 1 0.925 1 1 1 H37 4 bmse000494 1 13 1 0.925 1 1 1 H31 4 bmse000494 1 13 1 0.925 1 1 1 H32 4 bmse000494 1 13 1 0.925 1 1 1 H30 4 bmse000494 1 13 1 0.925 1 1 1 H33 4 bmse000494 1 13 1 0.925 1 1 1 H35 4 bmse000494 1 13 1 0.925 1 1 1 H34 4 bmse000494 1 14 1 0.831 1 1 1 H47 4 bmse000494 1 14 1 0.831 1 1 1 H45 4 bmse000494 1 14 1 0.831 1 1 1 H46 4 bmse000494 1 14 1 0.831 1 1 1 H44 4 bmse000494 1 14 1 0.831 1 1 1 H42 4 bmse000494 1 14 1 0.831 1 1 1 H43 4 bmse000494 1 14 1 0.831 1 1 1 H39 4 bmse000494 1 14 1 0.831 1 1 1 H40 4 bmse000494 1 14 1 0.831 1 1 1 H41 4 bmse000494 1 14 1 0.831 1 1 1 H38 4 bmse000494 1 14 1 0.831 1 1 1 H36 4 bmse000494 1 14 1 0.831 1 1 1 H37 4 bmse000494 1 14 1 0.831 1 1 1 H31 4 bmse000494 1 14 1 0.831 1 1 1 H32 4 bmse000494 1 14 1 0.831 1 1 1 H30 4 bmse000494 1 14 1 0.831 1 1 1 H33 4 bmse000494 1 14 1 0.831 1 1 1 H35 4 bmse000494 1 14 1 0.831 1 1 1 H34 4 bmse000494 1 15 1 0.630 1 1 1 H47 4 bmse000494 1 15 1 0.630 1 1 1 H45 4 bmse000494 1 15 1 0.630 1 1 1 H46 4 bmse000494 1 15 1 0.630 1 1 1 H44 4 bmse000494 1 15 1 0.630 1 1 1 H42 4 bmse000494 1 15 1 0.630 1 1 1 H43 4 bmse000494 1 15 1 0.630 1 1 1 H39 4 bmse000494 1 15 1 0.630 1 1 1 H40 4 bmse000494 1 15 1 0.630 1 1 1 H41 4 bmse000494 1 15 1 0.630 1 1 1 H38 4 bmse000494 1 15 1 0.630 1 1 1 H36 4 bmse000494 1 15 1 0.630 1 1 1 H37 4 bmse000494 1 15 1 0.630 1 1 1 H31 4 bmse000494 1 15 1 0.630 1 1 1 H32 4 bmse000494 1 15 1 0.630 1 1 1 H30 4 bmse000494 1 15 1 0.630 1 1 1 H33 4 bmse000494 1 15 1 0.630 1 1 1 H35 4 bmse000494 1 15 1 0.630 1 1 1 H34 4 bmse000494 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000494 1 2 bmse000494 1 3 bmse000494 1 4 bmse000494 1 5 bmse000494 1 6 bmse000494 1 7 bmse000494 1 8 bmse000494 1 9 bmse000494 1 10 bmse000494 1 11 bmse000494 1 12 bmse000494 1 13 bmse000494 1 14 bmse000494 1 15 bmse000494 1 16 bmse000494 1 17 bmse000494 1 18 bmse000494 1 19 bmse000494 1 20 bmse000494 1 21 bmse000494 1 22 bmse000494 1 23 bmse000494 1 24 bmse000494 1 25 bmse000494 1 26 bmse000494 1 27 bmse000494 1 28 bmse000494 1 29 bmse000494 1 30 bmse000494 1 31 bmse000494 1 32 bmse000494 1 33 bmse000494 1 34 bmse000494 1 35 bmse000494 1 36 bmse000494 1 37 bmse000494 1 38 bmse000494 1 39 bmse000494 1 40 bmse000494 1 41 bmse000494 1 42 bmse000494 1 43 bmse000494 1 44 bmse000494 1 45 bmse000494 1 46 bmse000494 1 47 bmse000494 1 48 bmse000494 1 49 bmse000494 1 50 bmse000494 1 51 bmse000494 1 52 bmse000494 1 53 bmse000494 1 54 bmse000494 1 55 bmse000494 1 56 bmse000494 1 57 bmse000494 1 58 bmse000494 1 59 bmse000494 1 60 bmse000494 1 61 bmse000494 1 62 bmse000494 1 63 bmse000494 1 64 bmse000494 1 65 bmse000494 1 66 bmse000494 1 67 bmse000494 1 68 bmse000494 1 69 bmse000494 1 70 bmse000494 1 71 bmse000494 1 72 bmse000494 1 73 bmse000494 1 74 bmse000494 1 75 bmse000494 1 76 bmse000494 1 77 bmse000494 1 78 bmse000494 1 79 bmse000494 1 80 bmse000494 1 81 bmse000494 1 82 bmse000494 1 83 bmse000494 1 84 bmse000494 1 85 bmse000494 1 86 bmse000494 1 87 bmse000494 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 10.133 Height bmse000494 1 2 11.891 Height bmse000494 1 3 11.630 Height bmse000494 1 4 10.560 Height bmse000494 1 5 11.534 Height bmse000494 1 6 11.269 Height bmse000494 1 7 4.172 Height bmse000494 1 8 3.761 Height bmse000494 1 9 12.714 Height bmse000494 1 10 15.650 Height bmse000494 1 11 16.268 Height bmse000494 1 12 14.379 Height bmse000494 1 13 5.977 Height bmse000494 1 14 5.925 Height bmse000494 1 15 3.698 Height bmse000494 1 16 5.365 Height bmse000494 1 17 7.977 Height bmse000494 1 18 6.641 Height bmse000494 1 19 5.603 Height bmse000494 1 20 4.177 Height bmse000494 1 21 5.644 Height bmse000494 1 22 6.198 Height bmse000494 1 23 5.954 Height bmse000494 1 24 8.653 Height bmse000494 1 25 9.005 Height bmse000494 1 26 8.252 Height bmse000494 1 27 5.486 Height bmse000494 1 28 8.869 Height bmse000494 1 29 5.358 Height bmse000494 1 30 8.250 Height bmse000494 1 31 8.211 Height bmse000494 1 32 15.154 Height bmse000494 1 33 10.967 Height bmse000494 1 34 7.838 Height bmse000494 1 35 6.489 Height bmse000494 1 36 8.871 Height bmse000494 1 37 8.058 Height bmse000494 1 38 20.982 Height bmse000494 1 39 19.033 Height bmse000494 1 40 28.715 Height bmse000494 1 41 22.153 Height bmse000494 1 42 15.959 Height bmse000494 1 43 10.519 Height bmse000494 1 44 6.425 Height bmse000494 1 45 8.673 Height bmse000494 1 46 9.088 Height bmse000494 1 47 9.507 Height bmse000494 1 48 9.696 Height bmse000494 1 49 12.042 Height bmse000494 1 50 11.230 Height bmse000494 1 51 9.967 Height bmse000494 1 52 10.358 Height bmse000494 1 53 22.369 Height bmse000494 1 54 18.474 Height bmse000494 1 55 12.667 Height bmse000494 1 56 11.862 Height bmse000494 1 57 10.691 Height bmse000494 1 58 8.645 Height bmse000494 1 59 4.375 Height bmse000494 1 60 8.827 Height bmse000494 1 61 9.829 Height bmse000494 1 62 16.114 Height bmse000494 1 63 12.541 Height bmse000494 1 64 10.601 Height bmse000494 1 65 5.589 Height bmse000494 1 66 3.873 Height bmse000494 1 67 4.423 Height bmse000494 1 68 6.908 Height bmse000494 1 69 8.108 Height bmse000494 1 70 8.426 Height bmse000494 1 71 9.153 Height bmse000494 1 72 10.944 Height bmse000494 1 73 14.465 Height bmse000494 1 74 17.732 Height bmse000494 1 75 19.869 Height bmse000494 1 76 20.586 Height bmse000494 1 77 18.883 Height bmse000494 1 78 11.611 Height bmse000494 1 79 49.135 Height bmse000494 1 80 53.139 Height bmse000494 1 81 90.489 Height bmse000494 1 82 66.103 Height bmse000494 1 83 65.151 Height bmse000494 1 84 57.682 Height bmse000494 1 85 100.716 Height bmse000494 1 86 69.434 Height bmse000494 1 87 91.009 Height bmse000494 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.573 bmse000494 1 2 1 5.567 bmse000494 1 3 1 5.564 bmse000494 1 4 1 5.389 bmse000494 1 5 1 5.384 bmse000494 1 6 1 5.378 bmse000494 1 7 1 5.249 bmse000494 1 8 1 5.234 bmse000494 1 9 1 5.218 bmse000494 1 10 1 5.204 bmse000494 1 11 1 5.195 bmse000494 1 12 1 5.179 bmse000494 1 13 1 5.163 bmse000494 1 14 1 5.148 bmse000494 1 15 1 3.660 bmse000494 1 16 1 3.646 bmse000494 1 17 1 3.638 bmse000494 1 18 1 3.630 bmse000494 1 19 1 3.615 bmse000494 1 20 1 3.607 bmse000494 1 21 1 2.486 bmse000494 1 22 1 2.481 bmse000494 1 23 1 2.477 bmse000494 1 24 1 2.457 bmse000494 1 25 1 2.453 bmse000494 1 26 1 2.449 bmse000494 1 27 1 2.307 bmse000494 1 28 1 2.284 bmse000494 1 29 1 2.258 bmse000494 1 30 1 2.073 bmse000494 1 31 1 2.067 bmse000494 1 32 1 2.047 bmse000494 1 33 1 2.030 bmse000494 1 34 1 2.015 bmse000494 1 35 1 1.988 bmse000494 1 36 1 1.970 bmse000494 1 37 1 1.955 bmse000494 1 38 1 1.899 bmse000494 1 39 1 1.888 bmse000494 1 40 1 1.878 bmse000494 1 41 1 1.864 bmse000494 1 42 1 1.849 bmse000494 1 43 1 1.836 bmse000494 1 44 1 1.777 bmse000494 1 45 1 1.766 bmse000494 1 46 1 1.760 bmse000494 1 47 1 1.753 bmse000494 1 48 1 1.748 bmse000494 1 49 1 1.739 bmse000494 1 50 1 1.730 bmse000494 1 51 1 1.711 bmse000494 1 52 1 1.706 bmse000494 1 53 1 1.666 bmse000494 1 54 1 1.651 bmse000494 1 55 1 1.633 bmse000494 1 56 1 1.608 bmse000494 1 57 1 1.594 bmse000494 1 58 1 1.580 bmse000494 1 59 1 1.531 bmse000494 1 60 1 1.508 bmse000494 1 61 1 1.492 bmse000494 1 62 1 1.481 bmse000494 1 63 1 1.467 bmse000494 1 64 1 1.455 bmse000494 1 65 1 1.441 bmse000494 1 66 1 1.414 bmse000494 1 67 1 1.404 bmse000494 1 68 1 1.393 bmse000494 1 69 1 1.382 bmse000494 1 70 1 1.369 bmse000494 1 71 1 1.358 bmse000494 1 72 1 1.341 bmse000494 1 73 1 1.324 bmse000494 1 74 1 1.298 bmse000494 1 75 1 1.278 bmse000494 1 76 1 1.264 bmse000494 1 77 1 1.251 bmse000494 1 78 1 1.235 bmse000494 1 79 1 1.044 bmse000494 1 80 1 1.030 bmse000494 1 81 1 0.945 bmse000494 1 82 1 0.925 bmse000494 1 83 1 0.911 bmse000494 1 84 1 0.846 bmse000494 1 85 1 0.831 bmse000494 1 86 1 0.818 bmse000494 1 87 1 0.630 bmse000494 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 bmse000494 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000494 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000494 2 4 $software_4 bmse000494 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000494 2 2 bmse000494 2 3 bmse000494 2 4 bmse000494 2 5 bmse000494 2 6 bmse000494 2 7 bmse000494 2 8 bmse000494 2 9 bmse000494 2 10 bmse000494 2 11 bmse000494 2 12 bmse000494 2 13 bmse000494 2 14 bmse000494 2 15 bmse000494 2 16 bmse000494 2 17 bmse000494 2 18 bmse000494 2 19 bmse000494 2 20 bmse000494 2 21 bmse000494 2 22 bmse000494 2 23 bmse000494 2 24 bmse000494 2 25 bmse000494 2 26 bmse000494 2 27 bmse000494 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 141.359 bmse000494 2 2 1 139.777 bmse000494 2 3 1 135.566 bmse000494 2 4 1 131.961 bmse000494 2 5 1 119.587 bmse000494 2 6 1 116.283 bmse000494 2 7 1 70.451 bmse000494 2 8 1 67.009 bmse000494 2 9 1 55.714 bmse000494 2 10 1 54.547 bmse000494 2 11 1 46.226 bmse000494 2 12 1 42.816 bmse000494 2 13 1 40.774 bmse000494 2 14 1 40.429 bmse000494 2 15 1 39.075 bmse000494 2 16 1 38.366 bmse000494 2 17 1 37.014 bmse000494 2 18 1 33.078 bmse000494 2 19 1 31.969 bmse000494 2 20 1 28.293 bmse000494 2 21 1 22.992 bmse000494 2 22 1 21.099 bmse000494 2 23 1 19.955 bmse000494 2 24 1 19.650 bmse000494 2 25 1 17.599 bmse000494 2 26 1 16.271 bmse000494 2 27 1 12.045 bmse000494 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 141.359 1 1 1 C23 bmse000494 2 2 1 139.777 1 1 1 C21 bmse000494 2 3 1 135.566 1 1 1 C8 bmse000494 2 3 1 135.566 1 1 1 C7 bmse000494 2 4 1 131.961 1 1 1 C8 bmse000494 2 4 1 131.961 1 1 1 C7 bmse000494 2 5 1 119.587 1 1 1 C10 bmse000494 2 5 1 119.587 1 1 1 C9 bmse000494 2 6 1 116.283 1 1 1 C10 bmse000494 2 6 1 116.283 1 1 1 C9 bmse000494 2 7 1 70.451 1 1 1 C22 bmse000494 2 8 1 67.009 1 1 1 C27 bmse000494 2 8 1 67.009 1 1 1 C28 bmse000494 2 9 1 55.714 1 1 1 C25 bmse000494 2 9 1 55.714 1 1 1 C24 bmse000494 2 10 1 54.547 1 1 1 C25 bmse000494 2 10 1 54.547 1 1 1 C24 bmse000494 2 11 1 46.226 1 1 1 C26 bmse000494 2 11 1 46.226 1 1 1 C20 bmse000494 2 11 1 46.226 1 1 1 C19 bmse000494 2 11 1 46.226 1 1 1 C18 bmse000494 2 12 1 42.816 1 1 1 C26 bmse000494 2 12 1 42.816 1 1 1 C20 bmse000494 2 12 1 42.816 1 1 1 C19 bmse000494 2 12 1 42.816 1 1 1 C18 bmse000494 2 13 1 40.774 1 1 1 C16 bmse000494 2 13 1 40.774 1 1 1 C12 bmse000494 2 13 1 40.774 1 1 1 C11 bmse000494 2 13 1 40.774 1 1 1 C14 bmse000494 2 13 1 40.774 1 1 1 C15 bmse000494 2 13 1 40.774 1 1 1 C17 bmse000494 2 13 1 40.774 1 1 1 C13 bmse000494 2 14 1 40.429 1 1 1 C26 bmse000494 2 14 1 40.429 1 1 1 C20 bmse000494 2 14 1 40.429 1 1 1 C19 bmse000494 2 14 1 40.429 1 1 1 C18 bmse000494 2 15 1 39.075 1 1 1 C16 bmse000494 2 15 1 39.075 1 1 1 C12 bmse000494 2 15 1 39.075 1 1 1 C11 bmse000494 2 15 1 39.075 1 1 1 C14 bmse000494 2 15 1 39.075 1 1 1 C15 bmse000494 2 15 1 39.075 1 1 1 C17 bmse000494 2 15 1 39.075 1 1 1 C13 bmse000494 2 16 1 38.366 1 1 1 C16 bmse000494 2 16 1 38.366 1 1 1 C12 bmse000494 2 16 1 38.366 1 1 1 C11 bmse000494 2 16 1 38.366 1 1 1 C14 bmse000494 2 16 1 38.366 1 1 1 C15 bmse000494 2 16 1 38.366 1 1 1 C17 bmse000494 2 16 1 38.366 1 1 1 C13 bmse000494 2 17 1 37.014 1 1 1 C27 bmse000494 2 17 1 37.014 1 1 1 C28 bmse000494 2 18 1 33.078 1 1 1 C26 bmse000494 2 18 1 33.078 1 1 1 C20 bmse000494 2 18 1 33.078 1 1 1 C19 bmse000494 2 18 1 33.078 1 1 1 C18 bmse000494 2 19 1 31.969 1 1 1 C16 bmse000494 2 19 1 31.969 1 1 1 C12 bmse000494 2 19 1 31.969 1 1 1 C11 bmse000494 2 19 1 31.969 1 1 1 C14 bmse000494 2 19 1 31.969 1 1 1 C15 bmse000494 2 19 1 31.969 1 1 1 C17 bmse000494 2 19 1 31.969 1 1 1 C13 bmse000494 2 20 1 28.293 1 1 1 C16 bmse000494 2 20 1 28.293 1 1 1 C12 bmse000494 2 20 1 28.293 1 1 1 C11 bmse000494 2 20 1 28.293 1 1 1 C14 bmse000494 2 20 1 28.293 1 1 1 C15 bmse000494 2 20 1 28.293 1 1 1 C17 bmse000494 2 20 1 28.293 1 1 1 C13 bmse000494 2 21 1 22.992 1 1 1 C16 bmse000494 2 21 1 22.992 1 1 1 C12 bmse000494 2 21 1 22.992 1 1 1 C11 bmse000494 2 21 1 22.992 1 1 1 C14 bmse000494 2 21 1 22.992 1 1 1 C15 bmse000494 2 21 1 22.992 1 1 1 C17 bmse000494 2 21 1 22.992 1 1 1 C13 bmse000494 2 22 1 21.099 1 1 1 C16 bmse000494 2 22 1 21.099 1 1 1 C12 bmse000494 2 22 1 21.099 1 1 1 C11 bmse000494 2 22 1 21.099 1 1 1 C14 bmse000494 2 22 1 21.099 1 1 1 C15 bmse000494 2 22 1 21.099 1 1 1 C17 bmse000494 2 22 1 21.099 1 1 1 C13 bmse000494 2 23 1 19.955 1 1 1 C6 bmse000494 2 23 1 19.955 1 1 1 C5 bmse000494 2 23 1 19.955 1 1 1 C4 bmse000494 2 23 1 19.955 1 1 1 C3 bmse000494 2 23 1 19.955 1 1 1 C2 bmse000494 2 23 1 19.955 1 1 1 C1 bmse000494 2 24 1 19.650 1 1 1 C6 bmse000494 2 24 1 19.650 1 1 1 C5 bmse000494 2 24 1 19.650 1 1 1 C4 bmse000494 2 24 1 19.650 1 1 1 C3 bmse000494 2 24 1 19.650 1 1 1 C2 bmse000494 2 24 1 19.650 1 1 1 C1 bmse000494 2 25 1 17.599 1 1 1 C6 bmse000494 2 25 1 17.599 1 1 1 C5 bmse000494 2 25 1 17.599 1 1 1 C4 bmse000494 2 25 1 17.599 1 1 1 C3 bmse000494 2 25 1 17.599 1 1 1 C2 bmse000494 2 25 1 17.599 1 1 1 C1 bmse000494 2 26 1 16.271 1 1 1 C6 bmse000494 2 26 1 16.271 1 1 1 C5 bmse000494 2 26 1 16.271 1 1 1 C4 bmse000494 2 26 1 16.271 1 1 1 C3 bmse000494 2 26 1 16.271 1 1 1 C2 bmse000494 2 26 1 16.271 1 1 1 C1 bmse000494 2 27 1 12.045 1 1 1 C6 bmse000494 2 27 1 12.045 1 1 1 C5 bmse000494 2 27 1 12.045 1 1 1 C4 bmse000494 2 27 1 12.045 1 1 1 C3 bmse000494 2 27 1 12.045 1 1 1 C2 bmse000494 2 27 1 12.045 1 1 1 C1 bmse000494 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000494 2 2 bmse000494 2 3 bmse000494 2 4 bmse000494 2 5 bmse000494 2 6 bmse000494 2 7 bmse000494 2 8 bmse000494 2 9 bmse000494 2 10 bmse000494 2 11 bmse000494 2 12 bmse000494 2 13 bmse000494 2 14 bmse000494 2 15 bmse000494 2 16 bmse000494 2 17 bmse000494 2 18 bmse000494 2 19 bmse000494 2 20 bmse000494 2 21 bmse000494 2 22 bmse000494 2 23 bmse000494 2 24 bmse000494 2 25 bmse000494 2 26 bmse000494 2 27 bmse000494 2 28 bmse000494 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 31.151 Height bmse000494 2 2 30.702 Height bmse000494 2 3 64.573 Height bmse000494 2 4 63.864 Height bmse000494 2 5 61.740 Height bmse000494 2 6 62.432 Height bmse000494 2 7 58.495 Height bmse000494 2 8 34.905 Height bmse000494 2 9 43.389 Height bmse000494 2 10 47.841 Height bmse000494 2 11 47.549 Height bmse000494 2 12 74.913 Height bmse000494 2 13 52.650 Height bmse000494 2 14 51.307 Height bmse000494 2 15 45.473 Height bmse000494 2 16 41.897 Height bmse000494 2 17 24.787 Height bmse000494 2 18 40.161 Height bmse000494 2 19 45.790 Height bmse000494 2 20 37.728 Height bmse000494 2 21 36.816 Height bmse000494 2 22 81.671 Height bmse000494 2 23 37.217 Height bmse000494 2 24 35.950 Height bmse000494 2 25 33.138 Height bmse000494 2 26 36.938 Height bmse000494 2 27 34.984 Height bmse000494 2 28 34.182 Height bmse000494 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 141.374 bmse000494 2 2 1 139.786 bmse000494 2 3 1 135.577 bmse000494 2 4 1 131.978 bmse000494 2 5 1 119.595 bmse000494 2 6 1 116.294 bmse000494 2 7 1 70.463 bmse000494 2 8 1 67.024 bmse000494 2 9 1 55.724 bmse000494 2 10 1 54.568 bmse000494 2 11 1 46.254 bmse000494 2 12 1 42.836 bmse000494 2 13 1 40.793 bmse000494 2 14 1 40.454 bmse000494 2 15 1 39.093 bmse000494 2 16 1 38.389 bmse000494 2 17 1 37.038 bmse000494 2 18 1 33.093 bmse000494 2 19 1 31.993 bmse000494 2 20 1 28.318 bmse000494 2 21 1 23.015 bmse000494 2 22 1 21.123 bmse000494 2 23 1 19.980 bmse000494 2 24 1 19.673 bmse000494 2 25 1 17.621 bmse000494 2 26 1 16.293 bmse000494 2 27 1 12.075 bmse000494 2 28 1 12.064 bmse000494 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 bmse000494 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000494 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000494 3 4 $software_4 bmse000494 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000494 3 2 bmse000494 3 3 bmse000494 3 4 bmse000494 3 5 bmse000494 3 6 bmse000494 3 7 bmse000494 3 8 bmse000494 3 9 bmse000494 3 10 bmse000494 3 11 bmse000494 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 135.568 bmse000494 3 2 1 131.969 bmse000494 3 3 1 119.586 bmse000494 3 4 1 116.283 bmse000494 3 5 1 70.455 bmse000494 3 6 1 55.710 bmse000494 3 7 1 54.551 bmse000494 3 8 1 46.237 bmse000494 3 9 1 42.814 bmse000494 3 10 1 40.439 bmse000494 3 11 1 32.811 bmse000494 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 135.568 1 1 1 C8 bmse000494 3 1 1 135.568 1 1 1 C7 bmse000494 3 2 1 131.969 1 1 1 C8 bmse000494 3 2 1 131.969 1 1 1 C7 bmse000494 3 3 1 119.586 1 1 1 C10 bmse000494 3 3 1 119.586 1 1 1 C9 bmse000494 3 4 1 116.283 1 1 1 C10 bmse000494 3 4 1 116.283 1 1 1 C9 bmse000494 3 5 1 70.455 1 1 1 C22 bmse000494 3 6 1 55.710 1 1 1 C25 bmse000494 3 6 1 55.710 1 1 1 C24 bmse000494 3 7 1 54.551 1 1 1 C25 bmse000494 3 7 1 54.551 1 1 1 C24 bmse000494 3 8 1 46.237 1 1 1 C26 bmse000494 3 8 1 46.237 1 1 1 C20 bmse000494 3 8 1 46.237 1 1 1 C19 bmse000494 3 8 1 46.237 1 1 1 C18 bmse000494 3 9 1 42.814 1 1 1 C26 bmse000494 3 9 1 42.814 1 1 1 C20 bmse000494 3 9 1 42.814 1 1 1 C19 bmse000494 3 9 1 42.814 1 1 1 C18 bmse000494 3 10 1 40.439 1 1 1 C26 bmse000494 3 10 1 40.439 1 1 1 C20 bmse000494 3 10 1 40.439 1 1 1 C19 bmse000494 3 10 1 40.439 1 1 1 C18 bmse000494 3 11 1 32.811 1 1 1 C26 bmse000494 3 11 1 32.811 1 1 1 C20 bmse000494 3 11 1 32.811 1 1 1 C19 bmse000494 3 11 1 32.811 1 1 1 C18 bmse000494 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 bmse000494 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000494 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000494 4 4 $software_4 bmse000494 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000494 4 2 bmse000494 4 3 bmse000494 4 4 bmse000494 4 5 bmse000494 4 6 bmse000494 4 7 bmse000494 4 8 bmse000494 4 9 bmse000494 4 10 bmse000494 4 11 bmse000494 4 12 bmse000494 4 13 bmse000494 4 14 bmse000494 4 15 bmse000494 4 16 bmse000494 4 17 bmse000494 4 18 bmse000494 4 19 bmse000494 4 20 bmse000494 4 21 bmse000494 4 22 bmse000494 4 23 bmse000494 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 135.568 positive bmse000494 4 2 1 131.969 positive bmse000494 4 3 1 119.586 positive bmse000494 4 4 1 116.283 positive bmse000494 4 5 1 70.455 positive bmse000494 4 6 1 55.710 positive bmse000494 4 7 1 54.551 positive bmse000494 4 8 1 46.237 positive bmse000494 4 9 1 42.814 positive bmse000494 4 10 1 40.776 negative bmse000494 4 11 1 40.439 positive bmse000494 4 12 1 39.076 negative bmse000494 4 13 1 38.366 negative bmse000494 4 14 1 33.081 positive bmse000494 4 15 1 31.978 negative bmse000494 4 16 1 28.302 negative bmse000494 4 17 1 22.996 negative bmse000494 4 18 1 21.091 negative bmse000494 4 19 1 19.967 positive bmse000494 4 20 1 19.651 positive bmse000494 4 21 1 17.613 positive bmse000494 4 22 1 16.277 positive bmse000494 4 23 1 12.047 positive bmse000494 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 135.568 1 1 1 C8 bmse000494 4 1 1 135.568 1 1 1 C7 bmse000494 4 2 1 131.969 1 1 1 C8 bmse000494 4 2 1 131.969 1 1 1 C7 bmse000494 4 3 1 119.586 1 1 1 C10 bmse000494 4 3 1 119.586 1 1 1 C9 bmse000494 4 4 1 116.283 1 1 1 C10 bmse000494 4 4 1 116.283 1 1 1 C9 bmse000494 4 5 1 70.455 1 1 1 C22 bmse000494 4 6 1 55.710 1 1 1 C25 bmse000494 4 6 1 55.710 1 1 1 C24 bmse000494 4 7 1 54.551 1 1 1 C25 bmse000494 4 7 1 54.551 1 1 1 C24 bmse000494 4 8 1 46.237 1 1 1 C26 bmse000494 4 8 1 46.237 1 1 1 C20 bmse000494 4 8 1 46.237 1 1 1 C19 bmse000494 4 8 1 46.237 1 1 1 C18 bmse000494 4 9 1 42.814 1 1 1 C26 bmse000494 4 9 1 42.814 1 1 1 C20 bmse000494 4 9 1 42.814 1 1 1 C19 bmse000494 4 9 1 42.814 1 1 1 C18 bmse000494 4 10 1 40.776 1 1 1 C16 bmse000494 4 10 1 40.776 1 1 1 C12 bmse000494 4 10 1 40.776 1 1 1 C11 bmse000494 4 10 1 40.776 1 1 1 C14 bmse000494 4 10 1 40.776 1 1 1 C15 bmse000494 4 10 1 40.776 1 1 1 C17 bmse000494 4 10 1 40.776 1 1 1 C13 bmse000494 4 11 1 40.439 1 1 1 C26 bmse000494 4 11 1 40.439 1 1 1 C20 bmse000494 4 11 1 40.439 1 1 1 C19 bmse000494 4 11 1 40.439 1 1 1 C18 bmse000494 4 12 1 39.076 1 1 1 C16 bmse000494 4 12 1 39.076 1 1 1 C12 bmse000494 4 12 1 39.076 1 1 1 C11 bmse000494 4 12 1 39.076 1 1 1 C14 bmse000494 4 12 1 39.076 1 1 1 C15 bmse000494 4 12 1 39.076 1 1 1 C17 bmse000494 4 12 1 39.076 1 1 1 C13 bmse000494 4 13 1 38.366 1 1 1 C16 bmse000494 4 13 1 38.366 1 1 1 C12 bmse000494 4 13 1 38.366 1 1 1 C11 bmse000494 4 13 1 38.366 1 1 1 C14 bmse000494 4 13 1 38.366 1 1 1 C15 bmse000494 4 13 1 38.366 1 1 1 C17 bmse000494 4 13 1 38.366 1 1 1 C13 bmse000494 4 14 1 33.081 1 1 1 C26 bmse000494 4 14 1 33.081 1 1 1 C20 bmse000494 4 14 1 33.081 1 1 1 C19 bmse000494 4 14 1 33.081 1 1 1 C18 bmse000494 4 15 1 31.978 1 1 1 C16 bmse000494 4 15 1 31.978 1 1 1 C12 bmse000494 4 15 1 31.978 1 1 1 C11 bmse000494 4 15 1 31.978 1 1 1 C14 bmse000494 4 15 1 31.978 1 1 1 C15 bmse000494 4 15 1 31.978 1 1 1 C17 bmse000494 4 15 1 31.978 1 1 1 C13 bmse000494 4 16 1 28.302 1 1 1 C16 bmse000494 4 16 1 28.302 1 1 1 C12 bmse000494 4 16 1 28.302 1 1 1 C11 bmse000494 4 16 1 28.302 1 1 1 C14 bmse000494 4 16 1 28.302 1 1 1 C15 bmse000494 4 16 1 28.302 1 1 1 C17 bmse000494 4 16 1 28.302 1 1 1 C13 bmse000494 4 17 1 22.996 1 1 1 C16 bmse000494 4 17 1 22.996 1 1 1 C12 bmse000494 4 17 1 22.996 1 1 1 C11 bmse000494 4 17 1 22.996 1 1 1 C14 bmse000494 4 17 1 22.996 1 1 1 C15 bmse000494 4 17 1 22.996 1 1 1 C17 bmse000494 4 17 1 22.996 1 1 1 C13 bmse000494 4 18 1 21.091 1 1 1 C16 bmse000494 4 18 1 21.091 1 1 1 C12 bmse000494 4 18 1 21.091 1 1 1 C11 bmse000494 4 18 1 21.091 1 1 1 C14 bmse000494 4 18 1 21.091 1 1 1 C15 bmse000494 4 18 1 21.091 1 1 1 C17 bmse000494 4 18 1 21.091 1 1 1 C13 bmse000494 4 19 1 19.967 1 1 1 C6 bmse000494 4 19 1 19.967 1 1 1 C5 bmse000494 4 19 1 19.967 1 1 1 C4 bmse000494 4 19 1 19.967 1 1 1 C3 bmse000494 4 19 1 19.967 1 1 1 C2 bmse000494 4 20 1 19.651 1 1 1 C6 bmse000494 4 20 1 19.651 1 1 1 C5 bmse000494 4 20 1 19.651 1 1 1 C4 bmse000494 4 20 1 19.651 1 1 1 C3 bmse000494 4 20 1 19.651 1 1 1 C2 bmse000494 4 21 1 17.613 1 1 1 C6 bmse000494 4 21 1 17.613 1 1 1 C5 bmse000494 4 21 1 17.613 1 1 1 C4 bmse000494 4 21 1 17.613 1 1 1 C3 bmse000494 4 21 1 17.613 1 1 1 C2 bmse000494 4 22 1 16.277 1 1 1 C6 bmse000494 4 22 1 16.277 1 1 1 C5 bmse000494 4 22 1 16.277 1 1 1 C4 bmse000494 4 22 1 16.277 1 1 1 C3 bmse000494 4 22 1 16.277 1 1 1 C2 bmse000494 4 23 1 12.047 1 1 1 C6 bmse000494 4 23 1 12.047 1 1 1 C5 bmse000494 4 23 1 12.047 1 1 1 C4 bmse000494 4 23 1 12.047 1 1 1 C3 bmse000494 4 23 1 12.047 1 1 1 C2 bmse000494 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 bmse000494 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6009.61538461538 bmse000494 5 2 C 13 'Full C' 21367.5213675214 bmse000494 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000494 5 3 $software_3 bmse000494 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000494 5 2 bmse000494 5 3 bmse000494 5 4 bmse000494 5 5 bmse000494 5 6 bmse000494 5 7 bmse000494 5 8 bmse000494 5 9 bmse000494 5 10 bmse000494 5 11 bmse000494 5 12 bmse000494 5 13 bmse000494 5 14 bmse000494 5 15 bmse000494 5 16 bmse000494 5 17 bmse000494 5 18 bmse000494 5 19 bmse000494 5 20 bmse000494 5 21 bmse000494 5 22 bmse000494 5 23 bmse000494 5 24 bmse000494 5 25 bmse000494 5 26 bmse000494 5 27 bmse000494 5 28 bmse000494 5 29 bmse000494 5 30 bmse000494 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.190 bmse000494 5 1 2 135.131 bmse000494 5 2 1 5.185 bmse000494 5 2 2 131.771 bmse000494 5 3 1 5.564 bmse000494 5 3 2 119.189 bmse000494 5 4 1 5.376 bmse000494 5 4 2 115.716 bmse000494 5 5 1 3.630 bmse000494 5 5 2 70.020 bmse000494 5 6 1 1.256 bmse000494 5 6 2 55.429 bmse000494 5 7 1 1.889 bmse000494 5 7 2 54.100 bmse000494 5 8 1 1.959 bmse000494 5 8 2 46.127 bmse000494 5 9 1 1.847 bmse000494 5 9 2 42.585 bmse000494 5 10 1 2.454 bmse000494 5 10 2 40.428 bmse000494 5 11 1 2.284 bmse000494 5 11 2 40.422 bmse000494 5 12 1 2.034 bmse000494 5 12 2 40.152 bmse000494 5 13 1 2.050 bmse000494 5 13 2 38.815 bmse000494 5 14 1 1.254 bmse000494 5 14 2 38.785 bmse000494 5 15 1 1.886 bmse000494 5 15 2 38.124 bmse000494 5 16 1 1.314 bmse000494 5 16 2 38.087 bmse000494 5 17 1 1.475 bmse000494 5 17 2 32.835 bmse000494 5 18 1 1.881 bmse000494 5 18 2 31.506 bmse000494 5 19 1 1.482 bmse000494 5 19 2 31.513 bmse000494 5 20 1 1.750 bmse000494 5 20 2 28.182 bmse000494 5 21 1 1.292 bmse000494 5 21 2 28.174 bmse000494 5 22 1 1.647 bmse000494 5 22 2 22.852 bmse000494 5 23 1 1.360 bmse000494 5 23 2 22.852 bmse000494 5 24 1 1.704 bmse000494 5 24 2 20.889 bmse000494 5 25 1 1.584 bmse000494 5 25 2 20.889 bmse000494 5 26 1 1.030 bmse000494 5 26 2 20.892 bmse000494 5 27 1 0.833 bmse000494 5 27 2 19.564 bmse000494 5 28 1 0.917 bmse000494 5 28 2 17.482 bmse000494 5 29 1 0.945 bmse000494 5 29 2 16.020 bmse000494 5 30 1 0.631 bmse000494 5 30 2 11.592 bmse000494 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.190 1 1 1 H49 bmse000494 5 1 1 5.190 1 1 1 H48 bmse000494 5 1 2 135.131 1 1 1 C8 bmse000494 5 1 2 135.131 1 1 1 C7 bmse000494 5 2 1 5.185 1 1 1 H49 bmse000494 5 2 1 5.185 1 1 1 H48 bmse000494 5 2 2 131.771 1 1 1 C8 bmse000494 5 2 2 131.771 1 1 1 C7 bmse000494 5 3 1 5.564 1 1 1 H50 bmse000494 5 3 1 5.564 1 1 1 H51 bmse000494 5 3 2 119.189 1 1 1 C10 bmse000494 5 3 2 119.189 1 1 1 C9 bmse000494 5 4 1 5.376 1 1 1 H50 bmse000494 5 4 1 5.376 1 1 1 H51 bmse000494 5 4 2 115.716 1 1 1 C10 bmse000494 5 4 2 115.716 1 1 1 C9 bmse000494 5 5 1 3.630 1 1 1 H69 bmse000494 5 5 2 70.020 1 1 1 C22 bmse000494 5 6 1 1.256 1 1 1 H62 bmse000494 5 6 1 1.256 1 1 1 H63 bmse000494 5 6 1 1.256 1 1 1 H54 bmse000494 5 6 1 1.256 1 1 1 H55 bmse000494 5 6 1 1.256 1 1 1 H52 bmse000494 5 6 1 1.256 1 1 1 H53 bmse000494 5 6 1 1.256 1 1 1 H58 bmse000494 5 6 1 1.256 1 1 1 H59 bmse000494 5 6 1 1.256 1 1 1 H60 bmse000494 5 6 1 1.256 1 1 1 H61 bmse000494 5 6 1 1.256 1 1 1 H64 bmse000494 5 6 1 1.256 1 1 1 H65 bmse000494 5 6 1 1.256 1 1 1 H56 bmse000494 5 6 1 1.256 1 1 1 H57 bmse000494 5 6 1 1.256 1 1 1 H71 bmse000494 5 6 1 1.256 1 1 1 H70 bmse000494 5 6 1 1.256 1 1 1 H72 bmse000494 5 6 1 1.256 1 1 1 H68 bmse000494 5 6 1 1.256 1 1 1 H67 bmse000494 5 6 1 1.256 1 1 1 H66 bmse000494 5 6 2 55.429 1 1 1 C25 bmse000494 5 6 2 55.429 1 1 1 C24 bmse000494 5 7 1 1.889 1 1 1 H62 bmse000494 5 7 1 1.889 1 1 1 H63 bmse000494 5 7 1 1.889 1 1 1 H54 bmse000494 5 7 1 1.889 1 1 1 H55 bmse000494 5 7 1 1.889 1 1 1 H52 bmse000494 5 7 1 1.889 1 1 1 H53 bmse000494 5 7 1 1.889 1 1 1 H58 bmse000494 5 7 1 1.889 1 1 1 H59 bmse000494 5 7 1 1.889 1 1 1 H60 bmse000494 5 7 1 1.889 1 1 1 H61 bmse000494 5 7 1 1.889 1 1 1 H64 bmse000494 5 7 1 1.889 1 1 1 H65 bmse000494 5 7 1 1.889 1 1 1 H56 bmse000494 5 7 1 1.889 1 1 1 H57 bmse000494 5 7 1 1.889 1 1 1 H71 bmse000494 5 7 1 1.889 1 1 1 H70 bmse000494 5 7 1 1.889 1 1 1 H72 bmse000494 5 7 1 1.889 1 1 1 H68 bmse000494 5 7 1 1.889 1 1 1 H67 bmse000494 5 7 1 1.889 1 1 1 H66 bmse000494 5 7 2 54.100 1 1 1 C25 bmse000494 5 7 2 54.100 1 1 1 C24 bmse000494 5 8 1 1.959 1 1 1 H62 bmse000494 5 8 1 1.959 1 1 1 H63 bmse000494 5 8 1 1.959 1 1 1 H54 bmse000494 5 8 1 1.959 1 1 1 H55 bmse000494 5 8 1 1.959 1 1 1 H52 bmse000494 5 8 1 1.959 1 1 1 H53 bmse000494 5 8 1 1.959 1 1 1 H58 bmse000494 5 8 1 1.959 1 1 1 H59 bmse000494 5 8 1 1.959 1 1 1 H60 bmse000494 5 8 1 1.959 1 1 1 H61 bmse000494 5 8 1 1.959 1 1 1 H64 bmse000494 5 8 1 1.959 1 1 1 H65 bmse000494 5 8 1 1.959 1 1 1 H56 bmse000494 5 8 1 1.959 1 1 1 H57 bmse000494 5 8 1 1.959 1 1 1 H71 bmse000494 5 8 1 1.959 1 1 1 H70 bmse000494 5 8 1 1.959 1 1 1 H72 bmse000494 5 8 1 1.959 1 1 1 H68 bmse000494 5 8 1 1.959 1 1 1 H67 bmse000494 5 8 1 1.959 1 1 1 H66 bmse000494 5 8 2 46.127 1 1 1 C26 bmse000494 5 8 2 46.127 1 1 1 C20 bmse000494 5 8 2 46.127 1 1 1 C19 bmse000494 5 8 2 46.127 1 1 1 C18 bmse000494 5 9 1 1.847 1 1 1 H62 bmse000494 5 9 1 1.847 1 1 1 H63 bmse000494 5 9 1 1.847 1 1 1 H54 bmse000494 5 9 1 1.847 1 1 1 H55 bmse000494 5 9 1 1.847 1 1 1 H52 bmse000494 5 9 1 1.847 1 1 1 H53 bmse000494 5 9 1 1.847 1 1 1 H58 bmse000494 5 9 1 1.847 1 1 1 H59 bmse000494 5 9 1 1.847 1 1 1 H60 bmse000494 5 9 1 1.847 1 1 1 H61 bmse000494 5 9 1 1.847 1 1 1 H64 bmse000494 5 9 1 1.847 1 1 1 H65 bmse000494 5 9 1 1.847 1 1 1 H56 bmse000494 5 9 1 1.847 1 1 1 H57 bmse000494 5 9 1 1.847 1 1 1 H71 bmse000494 5 9 1 1.847 1 1 1 H70 bmse000494 5 9 1 1.847 1 1 1 H72 bmse000494 5 9 1 1.847 1 1 1 H68 bmse000494 5 9 1 1.847 1 1 1 H67 bmse000494 5 9 1 1.847 1 1 1 H66 bmse000494 5 9 2 42.585 1 1 1 C26 bmse000494 5 9 2 42.585 1 1 1 C20 bmse000494 5 9 2 42.585 1 1 1 C19 bmse000494 5 9 2 42.585 1 1 1 C18 bmse000494 5 10 1 2.454 1 1 1 H62 bmse000494 5 10 1 2.454 1 1 1 H63 bmse000494 5 10 1 2.454 1 1 1 H54 bmse000494 5 10 1 2.454 1 1 1 H55 bmse000494 5 10 1 2.454 1 1 1 H52 bmse000494 5 10 1 2.454 1 1 1 H53 bmse000494 5 10 1 2.454 1 1 1 H58 bmse000494 5 10 1 2.454 1 1 1 H59 bmse000494 5 10 1 2.454 1 1 1 H60 bmse000494 5 10 1 2.454 1 1 1 H61 bmse000494 5 10 1 2.454 1 1 1 H64 bmse000494 5 10 1 2.454 1 1 1 H65 bmse000494 5 10 1 2.454 1 1 1 H56 bmse000494 5 10 1 2.454 1 1 1 H57 bmse000494 5 10 2 40.428 1 1 1 C16 bmse000494 5 10 2 40.428 1 1 1 C12 bmse000494 5 10 2 40.428 1 1 1 C11 bmse000494 5 10 2 40.428 1 1 1 C14 bmse000494 5 10 2 40.428 1 1 1 C15 bmse000494 5 10 2 40.428 1 1 1 C17 bmse000494 5 10 2 40.428 1 1 1 C13 bmse000494 5 11 1 2.284 1 1 1 H62 bmse000494 5 11 1 2.284 1 1 1 H63 bmse000494 5 11 1 2.284 1 1 1 H54 bmse000494 5 11 1 2.284 1 1 1 H55 bmse000494 5 11 1 2.284 1 1 1 H52 bmse000494 5 11 1 2.284 1 1 1 H53 bmse000494 5 11 1 2.284 1 1 1 H58 bmse000494 5 11 1 2.284 1 1 1 H59 bmse000494 5 11 1 2.284 1 1 1 H60 bmse000494 5 11 1 2.284 1 1 1 H61 bmse000494 5 11 1 2.284 1 1 1 H64 bmse000494 5 11 1 2.284 1 1 1 H65 bmse000494 5 11 1 2.284 1 1 1 H56 bmse000494 5 11 1 2.284 1 1 1 H57 bmse000494 5 11 2 40.422 1 1 1 C16 bmse000494 5 11 2 40.422 1 1 1 C12 bmse000494 5 11 2 40.422 1 1 1 C11 bmse000494 5 11 2 40.422 1 1 1 C14 bmse000494 5 11 2 40.422 1 1 1 C15 bmse000494 5 11 2 40.422 1 1 1 C17 bmse000494 5 11 2 40.422 1 1 1 C13 bmse000494 5 12 1 2.034 1 1 1 H62 bmse000494 5 12 1 2.034 1 1 1 H63 bmse000494 5 12 1 2.034 1 1 1 H54 bmse000494 5 12 1 2.034 1 1 1 H55 bmse000494 5 12 1 2.034 1 1 1 H52 bmse000494 5 12 1 2.034 1 1 1 H53 bmse000494 5 12 1 2.034 1 1 1 H58 bmse000494 5 12 1 2.034 1 1 1 H59 bmse000494 5 12 1 2.034 1 1 1 H60 bmse000494 5 12 1 2.034 1 1 1 H61 bmse000494 5 12 1 2.034 1 1 1 H64 bmse000494 5 12 1 2.034 1 1 1 H65 bmse000494 5 12 1 2.034 1 1 1 H56 bmse000494 5 12 1 2.034 1 1 1 H57 bmse000494 5 12 1 2.034 1 1 1 H71 bmse000494 5 12 1 2.034 1 1 1 H70 bmse000494 5 12 1 2.034 1 1 1 H72 bmse000494 5 12 1 2.034 1 1 1 H68 bmse000494 5 12 1 2.034 1 1 1 H67 bmse000494 5 12 1 2.034 1 1 1 H66 bmse000494 5 12 2 40.152 1 1 1 C26 bmse000494 5 12 2 40.152 1 1 1 C20 bmse000494 5 12 2 40.152 1 1 1 C19 bmse000494 5 12 2 40.152 1 1 1 C18 bmse000494 5 13 1 2.050 1 1 1 H62 bmse000494 5 13 1 2.050 1 1 1 H63 bmse000494 5 13 1 2.050 1 1 1 H54 bmse000494 5 13 1 2.050 1 1 1 H55 bmse000494 5 13 1 2.050 1 1 1 H52 bmse000494 5 13 1 2.050 1 1 1 H53 bmse000494 5 13 1 2.050 1 1 1 H58 bmse000494 5 13 1 2.050 1 1 1 H59 bmse000494 5 13 1 2.050 1 1 1 H60 bmse000494 5 13 1 2.050 1 1 1 H61 bmse000494 5 13 1 2.050 1 1 1 H64 bmse000494 5 13 1 2.050 1 1 1 H65 bmse000494 5 13 1 2.050 1 1 1 H56 bmse000494 5 13 1 2.050 1 1 1 H57 bmse000494 5 13 2 38.815 1 1 1 C16 bmse000494 5 13 2 38.815 1 1 1 C12 bmse000494 5 13 2 38.815 1 1 1 C11 bmse000494 5 13 2 38.815 1 1 1 C14 bmse000494 5 13 2 38.815 1 1 1 C15 bmse000494 5 13 2 38.815 1 1 1 C17 bmse000494 5 13 2 38.815 1 1 1 C13 bmse000494 5 14 1 1.254 1 1 1 H62 bmse000494 5 14 1 1.254 1 1 1 H63 bmse000494 5 14 1 1.254 1 1 1 H54 bmse000494 5 14 1 1.254 1 1 1 H55 bmse000494 5 14 1 1.254 1 1 1 H52 bmse000494 5 14 1 1.254 1 1 1 H53 bmse000494 5 14 1 1.254 1 1 1 H58 bmse000494 5 14 1 1.254 1 1 1 H59 bmse000494 5 14 1 1.254 1 1 1 H60 bmse000494 5 14 1 1.254 1 1 1 H61 bmse000494 5 14 1 1.254 1 1 1 H64 bmse000494 5 14 1 1.254 1 1 1 H65 bmse000494 5 14 1 1.254 1 1 1 H56 bmse000494 5 14 1 1.254 1 1 1 H57 bmse000494 5 14 2 38.785 1 1 1 C16 bmse000494 5 14 2 38.785 1 1 1 C12 bmse000494 5 14 2 38.785 1 1 1 C11 bmse000494 5 14 2 38.785 1 1 1 C14 bmse000494 5 14 2 38.785 1 1 1 C15 bmse000494 5 14 2 38.785 1 1 1 C17 bmse000494 5 14 2 38.785 1 1 1 C13 bmse000494 5 15 1 1.886 1 1 1 H62 bmse000494 5 15 1 1.886 1 1 1 H63 bmse000494 5 15 1 1.886 1 1 1 H54 bmse000494 5 15 1 1.886 1 1 1 H55 bmse000494 5 15 1 1.886 1 1 1 H52 bmse000494 5 15 1 1.886 1 1 1 H53 bmse000494 5 15 1 1.886 1 1 1 H58 bmse000494 5 15 1 1.886 1 1 1 H59 bmse000494 5 15 1 1.886 1 1 1 H60 bmse000494 5 15 1 1.886 1 1 1 H61 bmse000494 5 15 1 1.886 1 1 1 H64 bmse000494 5 15 1 1.886 1 1 1 H65 bmse000494 5 15 1 1.886 1 1 1 H56 bmse000494 5 15 1 1.886 1 1 1 H57 bmse000494 5 15 2 38.124 1 1 1 C16 bmse000494 5 15 2 38.124 1 1 1 C12 bmse000494 5 15 2 38.124 1 1 1 C11 bmse000494 5 15 2 38.124 1 1 1 C14 bmse000494 5 15 2 38.124 1 1 1 C15 bmse000494 5 15 2 38.124 1 1 1 C17 bmse000494 5 15 2 38.124 1 1 1 C13 bmse000494 5 16 1 1.314 1 1 1 H62 bmse000494 5 16 1 1.314 1 1 1 H63 bmse000494 5 16 1 1.314 1 1 1 H54 bmse000494 5 16 1 1.314 1 1 1 H55 bmse000494 5 16 1 1.314 1 1 1 H52 bmse000494 5 16 1 1.314 1 1 1 H53 bmse000494 5 16 1 1.314 1 1 1 H58 bmse000494 5 16 1 1.314 1 1 1 H59 bmse000494 5 16 1 1.314 1 1 1 H60 bmse000494 5 16 1 1.314 1 1 1 H61 bmse000494 5 16 1 1.314 1 1 1 H64 bmse000494 5 16 1 1.314 1 1 1 H65 bmse000494 5 16 1 1.314 1 1 1 H56 bmse000494 5 16 1 1.314 1 1 1 H57 bmse000494 5 16 2 38.087 1 1 1 C16 bmse000494 5 16 2 38.087 1 1 1 C12 bmse000494 5 16 2 38.087 1 1 1 C11 bmse000494 5 16 2 38.087 1 1 1 C14 bmse000494 5 16 2 38.087 1 1 1 C15 bmse000494 5 16 2 38.087 1 1 1 C17 bmse000494 5 16 2 38.087 1 1 1 C13 bmse000494 5 17 1 1.475 1 1 1 H62 bmse000494 5 17 1 1.475 1 1 1 H63 bmse000494 5 17 1 1.475 1 1 1 H54 bmse000494 5 17 1 1.475 1 1 1 H55 bmse000494 5 17 1 1.475 1 1 1 H52 bmse000494 5 17 1 1.475 1 1 1 H53 bmse000494 5 17 1 1.475 1 1 1 H58 bmse000494 5 17 1 1.475 1 1 1 H59 bmse000494 5 17 1 1.475 1 1 1 H60 bmse000494 5 17 1 1.475 1 1 1 H61 bmse000494 5 17 1 1.475 1 1 1 H64 bmse000494 5 17 1 1.475 1 1 1 H65 bmse000494 5 17 1 1.475 1 1 1 H56 bmse000494 5 17 1 1.475 1 1 1 H57 bmse000494 5 17 1 1.475 1 1 1 H71 bmse000494 5 17 1 1.475 1 1 1 H70 bmse000494 5 17 1 1.475 1 1 1 H72 bmse000494 5 17 1 1.475 1 1 1 H68 bmse000494 5 17 1 1.475 1 1 1 H67 bmse000494 5 17 1 1.475 1 1 1 H66 bmse000494 5 17 2 32.835 1 1 1 C26 bmse000494 5 17 2 32.835 1 1 1 C20 bmse000494 5 17 2 32.835 1 1 1 C19 bmse000494 5 17 2 32.835 1 1 1 C18 bmse000494 5 18 1 1.881 1 1 1 H62 bmse000494 5 18 1 1.881 1 1 1 H63 bmse000494 5 18 1 1.881 1 1 1 H54 bmse000494 5 18 1 1.881 1 1 1 H55 bmse000494 5 18 1 1.881 1 1 1 H52 bmse000494 5 18 1 1.881 1 1 1 H53 bmse000494 5 18 1 1.881 1 1 1 H58 bmse000494 5 18 1 1.881 1 1 1 H59 bmse000494 5 18 1 1.881 1 1 1 H60 bmse000494 5 18 1 1.881 1 1 1 H61 bmse000494 5 18 1 1.881 1 1 1 H64 bmse000494 5 18 1 1.881 1 1 1 H65 bmse000494 5 18 1 1.881 1 1 1 H56 bmse000494 5 18 1 1.881 1 1 1 H57 bmse000494 5 18 2 31.506 1 1 1 C16 bmse000494 5 18 2 31.506 1 1 1 C12 bmse000494 5 18 2 31.506 1 1 1 C11 bmse000494 5 18 2 31.506 1 1 1 C14 bmse000494 5 18 2 31.506 1 1 1 C15 bmse000494 5 18 2 31.506 1 1 1 C17 bmse000494 5 18 2 31.506 1 1 1 C13 bmse000494 5 19 1 1.482 1 1 1 H62 bmse000494 5 19 1 1.482 1 1 1 H63 bmse000494 5 19 1 1.482 1 1 1 H54 bmse000494 5 19 1 1.482 1 1 1 H55 bmse000494 5 19 1 1.482 1 1 1 H52 bmse000494 5 19 1 1.482 1 1 1 H53 bmse000494 5 19 1 1.482 1 1 1 H58 bmse000494 5 19 1 1.482 1 1 1 H59 bmse000494 5 19 1 1.482 1 1 1 H60 bmse000494 5 19 1 1.482 1 1 1 H61 bmse000494 5 19 1 1.482 1 1 1 H64 bmse000494 5 19 1 1.482 1 1 1 H65 bmse000494 5 19 1 1.482 1 1 1 H56 bmse000494 5 19 1 1.482 1 1 1 H57 bmse000494 5 19 2 31.513 1 1 1 C16 bmse000494 5 19 2 31.513 1 1 1 C12 bmse000494 5 19 2 31.513 1 1 1 C11 bmse000494 5 19 2 31.513 1 1 1 C14 bmse000494 5 19 2 31.513 1 1 1 C15 bmse000494 5 19 2 31.513 1 1 1 C17 bmse000494 5 19 2 31.513 1 1 1 C13 bmse000494 5 20 1 1.750 1 1 1 H62 bmse000494 5 20 1 1.750 1 1 1 H63 bmse000494 5 20 1 1.750 1 1 1 H54 bmse000494 5 20 1 1.750 1 1 1 H55 bmse000494 5 20 1 1.750 1 1 1 H52 bmse000494 5 20 1 1.750 1 1 1 H53 bmse000494 5 20 1 1.750 1 1 1 H58 bmse000494 5 20 1 1.750 1 1 1 H59 bmse000494 5 20 1 1.750 1 1 1 H60 bmse000494 5 20 1 1.750 1 1 1 H61 bmse000494 5 20 1 1.750 1 1 1 H64 bmse000494 5 20 1 1.750 1 1 1 H65 bmse000494 5 20 1 1.750 1 1 1 H56 bmse000494 5 20 1 1.750 1 1 1 H57 bmse000494 5 20 2 28.182 1 1 1 C16 bmse000494 5 20 2 28.182 1 1 1 C12 bmse000494 5 20 2 28.182 1 1 1 C11 bmse000494 5 20 2 28.182 1 1 1 C14 bmse000494 5 20 2 28.182 1 1 1 C15 bmse000494 5 20 2 28.182 1 1 1 C17 bmse000494 5 20 2 28.182 1 1 1 C13 bmse000494 5 21 1 1.292 1 1 1 H62 bmse000494 5 21 1 1.292 1 1 1 H63 bmse000494 5 21 1 1.292 1 1 1 H54 bmse000494 5 21 1 1.292 1 1 1 H55 bmse000494 5 21 1 1.292 1 1 1 H52 bmse000494 5 21 1 1.292 1 1 1 H53 bmse000494 5 21 1 1.292 1 1 1 H58 bmse000494 5 21 1 1.292 1 1 1 H59 bmse000494 5 21 1 1.292 1 1 1 H60 bmse000494 5 21 1 1.292 1 1 1 H61 bmse000494 5 21 1 1.292 1 1 1 H64 bmse000494 5 21 1 1.292 1 1 1 H65 bmse000494 5 21 1 1.292 1 1 1 H56 bmse000494 5 21 1 1.292 1 1 1 H57 bmse000494 5 21 2 28.174 1 1 1 C16 bmse000494 5 21 2 28.174 1 1 1 C12 bmse000494 5 21 2 28.174 1 1 1 C11 bmse000494 5 21 2 28.174 1 1 1 C14 bmse000494 5 21 2 28.174 1 1 1 C15 bmse000494 5 21 2 28.174 1 1 1 C17 bmse000494 5 21 2 28.174 1 1 1 C13 bmse000494 5 22 1 1.647 1 1 1 H62 bmse000494 5 22 1 1.647 1 1 1 H63 bmse000494 5 22 1 1.647 1 1 1 H54 bmse000494 5 22 1 1.647 1 1 1 H55 bmse000494 5 22 1 1.647 1 1 1 H52 bmse000494 5 22 1 1.647 1 1 1 H53 bmse000494 5 22 1 1.647 1 1 1 H58 bmse000494 5 22 1 1.647 1 1 1 H59 bmse000494 5 22 1 1.647 1 1 1 H60 bmse000494 5 22 1 1.647 1 1 1 H61 bmse000494 5 22 1 1.647 1 1 1 H64 bmse000494 5 22 1 1.647 1 1 1 H65 bmse000494 5 22 1 1.647 1 1 1 H56 bmse000494 5 22 1 1.647 1 1 1 H57 bmse000494 5 22 2 22.852 1 1 1 C16 bmse000494 5 22 2 22.852 1 1 1 C12 bmse000494 5 22 2 22.852 1 1 1 C11 bmse000494 5 22 2 22.852 1 1 1 C14 bmse000494 5 22 2 22.852 1 1 1 C15 bmse000494 5 22 2 22.852 1 1 1 C17 bmse000494 5 22 2 22.852 1 1 1 C13 bmse000494 5 23 1 1.360 1 1 1 H62 bmse000494 5 23 1 1.360 1 1 1 H63 bmse000494 5 23 1 1.360 1 1 1 H54 bmse000494 5 23 1 1.360 1 1 1 H55 bmse000494 5 23 1 1.360 1 1 1 H52 bmse000494 5 23 1 1.360 1 1 1 H53 bmse000494 5 23 1 1.360 1 1 1 H58 bmse000494 5 23 1 1.360 1 1 1 H59 bmse000494 5 23 1 1.360 1 1 1 H60 bmse000494 5 23 1 1.360 1 1 1 H61 bmse000494 5 23 1 1.360 1 1 1 H64 bmse000494 5 23 1 1.360 1 1 1 H65 bmse000494 5 23 1 1.360 1 1 1 H56 bmse000494 5 23 1 1.360 1 1 1 H57 bmse000494 5 23 2 22.852 1 1 1 C16 bmse000494 5 23 2 22.852 1 1 1 C12 bmse000494 5 23 2 22.852 1 1 1 C11 bmse000494 5 23 2 22.852 1 1 1 C14 bmse000494 5 23 2 22.852 1 1 1 C15 bmse000494 5 23 2 22.852 1 1 1 C17 bmse000494 5 23 2 22.852 1 1 1 C13 bmse000494 5 24 1 1.704 1 1 1 H62 bmse000494 5 24 1 1.704 1 1 1 H63 bmse000494 5 24 1 1.704 1 1 1 H54 bmse000494 5 24 1 1.704 1 1 1 H55 bmse000494 5 24 1 1.704 1 1 1 H52 bmse000494 5 24 1 1.704 1 1 1 H53 bmse000494 5 24 1 1.704 1 1 1 H58 bmse000494 5 24 1 1.704 1 1 1 H59 bmse000494 5 24 1 1.704 1 1 1 H60 bmse000494 5 24 1 1.704 1 1 1 H61 bmse000494 5 24 1 1.704 1 1 1 H64 bmse000494 5 24 1 1.704 1 1 1 H65 bmse000494 5 24 1 1.704 1 1 1 H56 bmse000494 5 24 1 1.704 1 1 1 H57 bmse000494 5 24 2 20.889 1 1 1 C16 bmse000494 5 24 2 20.889 1 1 1 C12 bmse000494 5 24 2 20.889 1 1 1 C11 bmse000494 5 24 2 20.889 1 1 1 C14 bmse000494 5 24 2 20.889 1 1 1 C15 bmse000494 5 24 2 20.889 1 1 1 C17 bmse000494 5 24 2 20.889 1 1 1 C13 bmse000494 5 25 1 1.584 1 1 1 H62 bmse000494 5 25 1 1.584 1 1 1 H63 bmse000494 5 25 1 1.584 1 1 1 H54 bmse000494 5 25 1 1.584 1 1 1 H55 bmse000494 5 25 1 1.584 1 1 1 H52 bmse000494 5 25 1 1.584 1 1 1 H53 bmse000494 5 25 1 1.584 1 1 1 H58 bmse000494 5 25 1 1.584 1 1 1 H59 bmse000494 5 25 1 1.584 1 1 1 H60 bmse000494 5 25 1 1.584 1 1 1 H61 bmse000494 5 25 1 1.584 1 1 1 H64 bmse000494 5 25 1 1.584 1 1 1 H65 bmse000494 5 25 1 1.584 1 1 1 H56 bmse000494 5 25 1 1.584 1 1 1 H57 bmse000494 5 25 2 20.889 1 1 1 C16 bmse000494 5 25 2 20.889 1 1 1 C12 bmse000494 5 25 2 20.889 1 1 1 C11 bmse000494 5 25 2 20.889 1 1 1 C14 bmse000494 5 25 2 20.889 1 1 1 C15 bmse000494 5 25 2 20.889 1 1 1 C17 bmse000494 5 25 2 20.889 1 1 1 C13 bmse000494 5 26 1 1.030 1 1 1 H47 bmse000494 5 26 1 1.030 1 1 1 H45 bmse000494 5 26 1 1.030 1 1 1 H46 bmse000494 5 26 1 1.030 1 1 1 H44 bmse000494 5 26 1 1.030 1 1 1 H42 bmse000494 5 26 1 1.030 1 1 1 H43 bmse000494 5 26 1 1.030 1 1 1 H39 bmse000494 5 26 1 1.030 1 1 1 H40 bmse000494 5 26 1 1.030 1 1 1 H41 bmse000494 5 26 1 1.030 1 1 1 H67 bmse000494 5 26 1 1.030 1 1 1 H66 bmse000494 5 26 1 1.030 1 1 1 H38 bmse000494 5 26 2 20.892 1 1 1 C6 bmse000494 5 26 2 20.892 1 1 1 C5 bmse000494 5 26 2 20.892 1 1 1 C4 bmse000494 5 26 2 20.892 1 1 1 C3 bmse000494 5 26 2 20.892 1 1 1 C2 bmse000494 5 27 1 0.833 1 1 1 H47 bmse000494 5 27 1 0.833 1 1 1 H45 bmse000494 5 27 1 0.833 1 1 1 H46 bmse000494 5 27 1 0.833 1 1 1 H44 bmse000494 5 27 1 0.833 1 1 1 H42 bmse000494 5 27 1 0.833 1 1 1 H43 bmse000494 5 27 1 0.833 1 1 1 H39 bmse000494 5 27 1 0.833 1 1 1 H40 bmse000494 5 27 1 0.833 1 1 1 H41 bmse000494 5 27 1 0.833 1 1 1 H67 bmse000494 5 27 1 0.833 1 1 1 H66 bmse000494 5 27 1 0.833 1 1 1 H38 bmse000494 5 27 2 19.564 1 1 1 C6 bmse000494 5 27 2 19.564 1 1 1 C5 bmse000494 5 27 2 19.564 1 1 1 C4 bmse000494 5 27 2 19.564 1 1 1 C3 bmse000494 5 27 2 19.564 1 1 1 C2 bmse000494 5 28 1 0.917 1 1 1 H47 bmse000494 5 28 1 0.917 1 1 1 H45 bmse000494 5 28 1 0.917 1 1 1 H46 bmse000494 5 28 1 0.917 1 1 1 H44 bmse000494 5 28 1 0.917 1 1 1 H42 bmse000494 5 28 1 0.917 1 1 1 H43 bmse000494 5 28 1 0.917 1 1 1 H39 bmse000494 5 28 1 0.917 1 1 1 H40 bmse000494 5 28 1 0.917 1 1 1 H41 bmse000494 5 28 1 0.917 1 1 1 H67 bmse000494 5 28 1 0.917 1 1 1 H66 bmse000494 5 28 1 0.917 1 1 1 H38 bmse000494 5 28 2 17.482 1 1 1 C6 bmse000494 5 28 2 17.482 1 1 1 C5 bmse000494 5 28 2 17.482 1 1 1 C4 bmse000494 5 28 2 17.482 1 1 1 C3 bmse000494 5 28 2 17.482 1 1 1 C2 bmse000494 5 29 1 0.945 1 1 1 H47 bmse000494 5 29 1 0.945 1 1 1 H45 bmse000494 5 29 1 0.945 1 1 1 H46 bmse000494 5 29 1 0.945 1 1 1 H44 bmse000494 5 29 1 0.945 1 1 1 H42 bmse000494 5 29 1 0.945 1 1 1 H43 bmse000494 5 29 1 0.945 1 1 1 H39 bmse000494 5 29 1 0.945 1 1 1 H40 bmse000494 5 29 1 0.945 1 1 1 H41 bmse000494 5 29 1 0.945 1 1 1 H67 bmse000494 5 29 1 0.945 1 1 1 H66 bmse000494 5 29 1 0.945 1 1 1 H38 bmse000494 5 29 2 16.020 1 1 1 C6 bmse000494 5 29 2 16.020 1 1 1 C5 bmse000494 5 29 2 16.020 1 1 1 C4 bmse000494 5 29 2 16.020 1 1 1 C3 bmse000494 5 29 2 16.020 1 1 1 C2 bmse000494 5 30 1 0.631 1 1 1 H47 bmse000494 5 30 1 0.631 1 1 1 H45 bmse000494 5 30 1 0.631 1 1 1 H46 bmse000494 5 30 1 0.631 1 1 1 H44 bmse000494 5 30 1 0.631 1 1 1 H42 bmse000494 5 30 1 0.631 1 1 1 H43 bmse000494 5 30 1 0.631 1 1 1 H39 bmse000494 5 30 1 0.631 1 1 1 H40 bmse000494 5 30 1 0.631 1 1 1 H41 bmse000494 5 30 1 0.631 1 1 1 H67 bmse000494 5 30 1 0.631 1 1 1 H66 bmse000494 5 30 1 0.631 1 1 1 H38 bmse000494 5 30 2 11.592 1 1 1 C6 bmse000494 5 30 2 11.592 1 1 1 C5 bmse000494 5 30 2 11.592 1 1 1 C4 bmse000494 5 30 2 11.592 1 1 1 C3 bmse000494 5 30 2 11.592 1 1 1 C2 bmse000494 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000494 _Spectral_peak_list.ID 6 _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 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6510.41666666667 bmse000494 6 2 C 13 'Full C' 28901.7341040462 bmse000494 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000494 6 3 $software_3 bmse000494 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000494 6 2 bmse000494 6 3 bmse000494 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.078 bmse000494 6 1 2 135.458 bmse000494 6 2 1 0.957 bmse000494 6 2 2 131.727 bmse000494 6 3 1 989.000 bmse000494 6 3 2 139.839 bmse000494 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1.078 1 1 1 H47 bmse000494 6 1 1 1.078 1 1 1 H45 bmse000494 6 1 1 1.078 1 1 1 H46 bmse000494 6 1 1 1.078 1 1 1 H44 bmse000494 6 1 1 1.078 1 1 1 H42 bmse000494 6 1 1 1.078 1 1 1 H43 bmse000494 6 1 1 1.078 1 1 1 H39 bmse000494 6 1 1 1.078 1 1 1 H40 bmse000494 6 1 1 1.078 1 1 1 H41 bmse000494 6 1 1 1.078 1 1 1 H67 bmse000494 6 1 1 1.078 1 1 1 H66 bmse000494 6 1 1 1.078 1 1 1 H38 bmse000494 6 1 2 135.458 1 1 1 C8 bmse000494 6 1 2 135.458 1 1 1 C7 bmse000494 6 2 1 0.957 1 1 1 H47 bmse000494 6 2 1 0.957 1 1 1 H45 bmse000494 6 2 1 0.957 1 1 1 H46 bmse000494 6 2 1 0.957 1 1 1 H44 bmse000494 6 2 1 0.957 1 1 1 H42 bmse000494 6 2 1 0.957 1 1 1 H43 bmse000494 6 2 1 0.957 1 1 1 H39 bmse000494 6 2 1 0.957 1 1 1 H40 bmse000494 6 2 1 0.957 1 1 1 H41 bmse000494 6 2 1 0.957 1 1 1 H67 bmse000494 6 2 1 0.957 1 1 1 H66 bmse000494 6 2 1 0.957 1 1 1 H38 bmse000494 6 2 2 131.727 1 1 1 C8 bmse000494 6 2 2 131.727 1 1 1 C7 bmse000494 6 3 1 989.000 1 1 1 H44 bmse000494 6 3 1 989.000 1 1 1 H42 bmse000494 6 3 1 989.000 1 1 1 H43 bmse000494 6 3 2 139.839 1 1 1 C21 bmse000494 6 stop_ save_