data_bmse000749 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000749 _Entry.Title 21_hydroxypregnenolone _Entry.Version_type update _Entry.Submission_date 2010-06-22 _Entry.Accession_date 2010-06-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-06-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000749 _Entry.BMRB_internal_directory_name 21_hydroxypregnenolone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000749 2 Mark Anderson E. bmse000749 3 John Markley L. bmse000749 4 Ravi Rapolu ? bmse000749 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 bmse000749 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000749 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 79 bmse000749 '1H chemical shifts' 180 bmse000749 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 . . 2010-06-23 2010-06-22 original BMRB 'Original spectra from MMC' bmse000749 2 . . 2010-08-06 2010-06-22 update Author '1H_13C_HSQC data updated' bmse000749 3 . . 2010-10-08 2010-06-22 update BMRB 'Removed empty loops for database compliance' bmse000749 4 . . 2010-10-12 2010-06-22 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000749 5 . . 2010-11-16 2010-06-22 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000749 6 . . 2011-04-04 2010-06-22 update BMRB 'Added Provenance tag to chem_comp' bmse000749 7 . . 2011-09-09 2010-06-22 update BMRB 'Brought up to date with latest Dictionary' bmse000749 8 . . 2011-12-14 2010-06-22 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000749 9 . . 2012-06-06 2010-06-22 update BMRB 'Updating transitions; fixed peak description' bmse000749 10 . . 2012-07-24 2010-06-22 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000749 11 . . 2012-10-17 2010-06-22 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000749 12 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000749 13 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000749 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000749 _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. bmse000749 1 2 T. Barrett T. ? bmse000749 1 3 D. Benson D. A. bmse000749 1 4 S. Bryant S. H. bmse000749 1 5 K. Canese K. ? bmse000749 1 6 V. Chetvenin V. ? bmse000749 1 7 D. Church D. M. bmse000749 1 8 M. DiCuccio M. ? bmse000749 1 9 R. Edgar R. ? bmse000749 1 10 S. Federhen S. ? bmse000749 1 11 L. Geer L. Y. bmse000749 1 12 W. Helmberg W. ? bmse000749 1 13 Y. Kapustin Y. ? bmse000749 1 14 D. Kenton D. L. bmse000749 1 15 O. Khovayko O. ? bmse000749 1 16 D. Lipman D. J. bmse000749 1 17 T. Madden T. L. bmse000749 1 18 D. Maglott D. R. bmse000749 1 19 J. Ostell J. ? bmse000749 1 20 K. Pruitt K. D. bmse000749 1 21 G. Schuler G. D. bmse000749 1 22 L. Schriml L. M. bmse000749 1 23 E. Sequeira E. ? bmse000749 1 24 S. Sherry S. T. bmse000749 1 25 K. Sirotkin K. ? bmse000749 1 26 A. Souvorov A. ? bmse000749 1 27 G. Starchenko G. ? bmse000749 1 28 T. Suzek T. O. bmse000749 1 29 R. Tatusov R. ? bmse000749 1 30 T. Tatusova T. A. bmse000749 1 31 L. Bagner L. ? bmse000749 1 32 E. Yaschenko E. ? bmse000749 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000749 _Assembly.ID 1 _Assembly.Name 21-Hydroxypregnenolone _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 21-Hydroxypregnenolone 1 $21-Hydroxypregnenolone yes native no no bmse000749 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_21-Hydroxypregnenolone _Entity.Sf_category entity _Entity.Sf_framecode 21-Hydroxypregnenolone _Entity.Entry_ID bmse000749 _Entity.ID 1 _Entity.Name 21-Hydroxypregnenolone _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 bmse000749 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 bmse000749 _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 $21-Hydroxypregnenolone n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000749 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 bmse000749 _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 $21-Hydroxypregnenolone 'chemical synthesis' bmse000749 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 bmse000749 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 21-Hydroxypregnenolone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000749 _Chem_comp.InChI_code InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16+,17-,18+,20-,21+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 H32 O3' _Chem_comp.Formula_weight 332.47698 _Chem_comp.Formula_mono_iso_wt_nat 332.2351448935 _Chem_comp.Formula_mono_iso_wt_13C 353.3055964873 _Chem_comp.Formula_mono_iso_wt_15N 332.2351448935 _Chem_comp.Formula_mono_iso_wt_13C_15N 353.3055964873 _Chem_comp.Image_file_name bmse000749.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000749.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 21-hydroxypregnenolone synonym bmse000749 1 21-Hydroxypregnenolone synonym bmse000749 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/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3 ; INCHI na na bmse000749 1 InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16+,17-,18+,20-,21+/m1/s1 INCHI ALATIS 3.003 bmse000749 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 ; 2-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone ; PUBCHEM_IUPAC_NAME bmse000749 1 ; 2-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000749 1 ; 2-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000749 1 ; 2-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone ; PUBCHEM_IUPAC_CAS_NAME bmse000749 1 ; 1-(10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxidanyl-ethanone ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000749 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12CCC3C(C1CCC2C(=O)CO)CC=C4C3(CCC(C4)O)C bmse000749 1 isomeric CC12CCC3C(C1CCC2C(=O)CO)CC=C4C3(CCC(C4)O)C bmse000749 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 O23 O 2.5357 -2.7732 1 bmse000749 1 O24 O 8.5179 2.2787 2 bmse000749 1 O22 O 10.4749 2.6912 3 bmse000749 1 C21 C 7.9288 0.2792 4 bmse000749 1 C16 C 7.9288 -0.7208 5 bmse000749 1 C15 C 7.0628 -1.2208 6 bmse000749 1 C17 C 6.1968 -0.7208 7 bmse000749 1 C20 C 5.2868 -1.2277 8 bmse000749 1 C18 C 8.8750 0.5839 9 bmse000749 1 C10 C 7.0628 0.7792 10 bmse000749 1 C8 C 6.1968 0.2792 11 bmse000749 1 C5 C 8.8750 -1.0256 12 bmse000749 1 C6 C 9.4586 -0.2208 13 bmse000749 1 C4 C 7.0789 -2.2624 14 bmse000749 1 C13 C 5.2787 -2.2693 15 bmse000749 1 C2 C 7.9288 1.2792 16 bmse000749 1 C9 C 4.3599 -0.6636 17 bmse000749 1 C3 C 6.1808 -2.7901 18 bmse000749 1 C1 C 5.2945 -0.2277 19 bmse000749 1 C11 C 4.3433 -2.8190 20 bmse000749 1 C19 C 9.1857 1.5344 21 bmse000749 1 C7 C 3.4120 -1.1916 22 bmse000749 1 C14 C 3.4037 -2.2765 23 bmse000749 1 C12 C 10.1642 1.7406 24 bmse000749 1 H52 H 7.9944 -1.3374 25 bmse000749 1 H51 H 7.6021 -1.5267 26 bmse000749 1 H53 H 6.7337 -0.4108 27 bmse000749 1 H54 H 9.4875 0.6801 28 bmse000749 1 H44 H 7.4613 1.2541 29 bmse000749 1 H45 H 6.6643 1.2541 30 bmse000749 1 H40 H 5.9847 0.8618 31 bmse000749 1 H41 H 5.5862 0.1715 32 bmse000749 1 H34 H 8.6240 -1.5925 33 bmse000749 1 H35 H 9.4124 -1.3348 34 bmse000749 1 H36 H 9.9195 -0.6356 35 bmse000749 1 H37 H 9.9195 0.1939 36 bmse000749 1 H32 H 7.2969 -2.8427 37 bmse000749 1 H33 H 7.6880 -2.1468 38 bmse000749 1 H28 H 8.5488 1.2792 39 bmse000749 1 H30 H 7.9288 1.8992 40 bmse000749 1 H29 H 7.3088 1.2792 41 bmse000749 1 H42 H 4.7681 -0.1969 42 bmse000749 1 H43 H 3.9700 -0.1816 43 bmse000749 1 H31 H 6.1832 -3.4101 44 bmse000749 1 H27 H 5.9145 -0.2325 45 bmse000749 1 H26 H 5.2993 0.3923 46 bmse000749 1 H25 H 4.6745 -0.2229 47 bmse000749 1 H46 H 3.9460 -3.2950 48 bmse000749 1 H47 H 4.7443 -3.2919 49 bmse000749 1 H38 H 3.2075 -0.6063 50 bmse000749 1 H39 H 2.8004 -1.2929 51 bmse000749 1 H50 H 2.8686 -1.9634 52 bmse000749 1 H48 H 10.1848 1.1210 53 bmse000749 1 H49 H 10.7780 1.6533 54 bmse000749 1 H56 H 2.0000 -2.4611 55 bmse000749 1 H55 H 11.0815 2.8190 56 bmse000749 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O23 O1 BMRB bmse000749 1 O24 O2 BMRB bmse000749 1 O22 O3 BMRB bmse000749 1 C21 C4 BMRB bmse000749 1 C16 C5 BMRB bmse000749 1 C15 C6 BMRB bmse000749 1 C17 C7 BMRB bmse000749 1 C20 C8 BMRB bmse000749 1 C18 C9 BMRB bmse000749 1 C10 C10 BMRB bmse000749 1 C8 C11 BMRB bmse000749 1 C5 C12 BMRB bmse000749 1 C6 C13 BMRB bmse000749 1 C4 C14 BMRB bmse000749 1 C13 C15 BMRB bmse000749 1 C2 C16 BMRB bmse000749 1 C9 C17 BMRB bmse000749 1 C3 C18 BMRB bmse000749 1 C1 C19 BMRB bmse000749 1 C11 C20 BMRB bmse000749 1 C19 C21 BMRB bmse000749 1 C7 C22 BMRB bmse000749 1 C14 C23 BMRB bmse000749 1 C12 C24 BMRB bmse000749 1 H52 H25 BMRB bmse000749 1 H51 H26 BMRB bmse000749 1 H53 H27 BMRB bmse000749 1 H54 H28 BMRB bmse000749 1 H44 H29 BMRB bmse000749 1 H45 H30 BMRB bmse000749 1 H40 H31 BMRB bmse000749 1 H41 H32 BMRB bmse000749 1 H34 H33 BMRB bmse000749 1 H35 H34 BMRB bmse000749 1 H36 H35 BMRB bmse000749 1 H37 H36 BMRB bmse000749 1 H32 H37 BMRB bmse000749 1 H33 H38 BMRB bmse000749 1 H28 H39 BMRB bmse000749 1 H30 H40 BMRB bmse000749 1 H29 H41 BMRB bmse000749 1 H42 H42 BMRB bmse000749 1 H43 H43 BMRB bmse000749 1 H31 H44 BMRB bmse000749 1 H27 H45 BMRB bmse000749 1 H26 H46 BMRB bmse000749 1 H25 H47 BMRB bmse000749 1 H46 H48 BMRB bmse000749 1 H47 H49 BMRB bmse000749 1 H38 H50 BMRB bmse000749 1 H39 H51 BMRB bmse000749 1 H50 H52 BMRB bmse000749 1 H48 H53 BMRB bmse000749 1 H49 H54 BMRB bmse000749 1 H56 H55 BMRB bmse000749 1 H55 H56 BMRB bmse000749 1 O23 O23 ALATIS bmse000749 1 O24 O24 ALATIS bmse000749 1 O22 O22 ALATIS bmse000749 1 C21 C21 ALATIS bmse000749 1 C16 C16 ALATIS bmse000749 1 C15 C15 ALATIS bmse000749 1 C17 C17 ALATIS bmse000749 1 C20 C20 ALATIS bmse000749 1 C18 C18 ALATIS bmse000749 1 C10 C10 ALATIS bmse000749 1 C8 C8 ALATIS bmse000749 1 C5 C5 ALATIS bmse000749 1 C6 C6 ALATIS bmse000749 1 C4 C4 ALATIS bmse000749 1 C13 C13 ALATIS bmse000749 1 C2 C2 ALATIS bmse000749 1 C9 C9 ALATIS bmse000749 1 C3 C3 ALATIS bmse000749 1 C1 C1 ALATIS bmse000749 1 C11 C11 ALATIS bmse000749 1 C19 C19 ALATIS bmse000749 1 C7 C7 ALATIS bmse000749 1 C14 C14 ALATIS bmse000749 1 C12 C12 ALATIS bmse000749 1 H52 H52 ALATIS bmse000749 1 H51 H51 ALATIS bmse000749 1 H53 H53 ALATIS bmse000749 1 H54 H54 ALATIS bmse000749 1 H44 H44 ALATIS bmse000749 1 H45 H45 ALATIS bmse000749 1 H40 H40 ALATIS bmse000749 1 H41 H41 ALATIS bmse000749 1 H34 H34 ALATIS bmse000749 1 H35 H35 ALATIS bmse000749 1 H36 H36 ALATIS bmse000749 1 H37 H37 ALATIS bmse000749 1 H32 H32 ALATIS bmse000749 1 H33 H33 ALATIS bmse000749 1 H28 H28 ALATIS bmse000749 1 H30 H30 ALATIS bmse000749 1 H29 H29 ALATIS bmse000749 1 H42 H42 ALATIS bmse000749 1 H43 H43 ALATIS bmse000749 1 H31 H31 ALATIS bmse000749 1 H27 H27 ALATIS bmse000749 1 H26 H26 ALATIS bmse000749 1 H25 H25 ALATIS bmse000749 1 H46 H46 ALATIS bmse000749 1 H47 H47 ALATIS bmse000749 1 H38 H38 ALATIS bmse000749 1 H39 H39 ALATIS bmse000749 1 H50 H50 ALATIS bmse000749 1 H48 H48 ALATIS bmse000749 1 H49 H49 ALATIS bmse000749 1 H56 H56 ALATIS bmse000749 1 H55 H55 ALATIS bmse000749 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 O23 C14 bmse000749 1 2 covalent SING O23 H56 bmse000749 1 3 covalent DOUB O24 C19 bmse000749 1 4 covalent SING O22 C12 bmse000749 1 5 covalent SING O22 H55 bmse000749 1 6 covalent SING C21 C16 bmse000749 1 7 covalent SING C21 C18 bmse000749 1 8 covalent SING C21 C10 bmse000749 1 9 covalent SING C21 C2 bmse000749 1 10 covalent SING C16 C15 bmse000749 1 11 covalent SING C16 C5 bmse000749 1 12 covalent SING C16 H52 bmse000749 1 13 covalent SING C15 C17 bmse000749 1 14 covalent SING C15 C4 bmse000749 1 15 covalent SING C15 H51 bmse000749 1 16 covalent SING C17 C20 bmse000749 1 17 covalent SING C17 C8 bmse000749 1 18 covalent SING C17 H53 bmse000749 1 19 covalent SING C20 C13 bmse000749 1 20 covalent SING C20 C9 bmse000749 1 21 covalent SING C20 C1 bmse000749 1 22 covalent SING C18 C6 bmse000749 1 23 covalent SING C18 C19 bmse000749 1 24 covalent SING C18 H54 bmse000749 1 25 covalent SING C10 C8 bmse000749 1 26 covalent SING C10 H44 bmse000749 1 27 covalent SING C10 H45 bmse000749 1 28 covalent SING C8 H40 bmse000749 1 29 covalent SING C8 H41 bmse000749 1 30 covalent SING C5 C6 bmse000749 1 31 covalent SING C5 H34 bmse000749 1 32 covalent SING C5 H35 bmse000749 1 33 covalent SING C6 H36 bmse000749 1 34 covalent SING C6 H37 bmse000749 1 35 covalent SING C4 C3 bmse000749 1 36 covalent SING C4 H32 bmse000749 1 37 covalent SING C4 H33 bmse000749 1 38 covalent DOUB C13 C3 bmse000749 1 39 covalent SING C13 C11 bmse000749 1 40 covalent SING C2 H28 bmse000749 1 41 covalent SING C2 H30 bmse000749 1 42 covalent SING C2 H29 bmse000749 1 43 covalent SING C9 C7 bmse000749 1 44 covalent SING C9 H42 bmse000749 1 45 covalent SING C9 H43 bmse000749 1 46 covalent SING C3 H31 bmse000749 1 47 covalent SING C1 H27 bmse000749 1 48 covalent SING C1 H26 bmse000749 1 49 covalent SING C1 H25 bmse000749 1 50 covalent SING C11 C14 bmse000749 1 51 covalent SING C11 H46 bmse000749 1 52 covalent SING C11 H47 bmse000749 1 53 covalent SING C19 C12 bmse000749 1 54 covalent SING C7 C14 bmse000749 1 55 covalent SING C7 H38 bmse000749 1 56 covalent SING C7 H39 bmse000749 1 57 covalent SING C14 H50 bmse000749 1 58 covalent SING C12 H48 bmse000749 1 59 covalent SING C12 H49 bmse000749 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 yes PubChem 440705 cid 21-Hydroxypregnenolone 'matching entry' bmse000749 1 yes MMCD cq_03080 ? 21-Hydroxypregnenolone 'matching entry' bmse000749 1 no PubChem 80769170 sid 21-Hydroxypregnenolone 'matching entry' bmse000749 1 no PubChem 7845 sid 21-Hydroxypregnenolone 'matching entry' bmse000749 1 no 'CAS Registry' 1164-98-3 'registry number' 21-Hydroxypregnenolone 'matching entry' bmse000749 1 no KEGG C05485 'compound ID' 21-Hydroxypregnenolone 'matching entry' bmse000749 1 no NextBio 440705 ? 21-Hydroxypregnenolone 'matching entry' bmse000749 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 bmse000749 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000749 _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.Entry_ID _Sample_component.Sample_ID 1 21-Hydroxypregnenolone 'natural abundance' 1 $21-Hydroxypregnenolone Solute 100 mM sigma/aldrich 21-Hydroxypregnenolone bmse000749 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000749 1 3 TMS ? ? ? Reference 1 % ? ? bmse000749 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 bmse000749 _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 bmse000749 1 temperature 298 K bmse000749 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000749 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000749 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000749 1 Processing bmse000749 1 'Data analysis' bmse000749 1 'Peak picking' bmse000749 1 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 bmse000749 _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 bmse000749 _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 bmse000749 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000749 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000749 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000749 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000749 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000749 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000749 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000749 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' bmse000749 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000749 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000749 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000749 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000749 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000749 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000749 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000749 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000749 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000749 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000749 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000749 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000749 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000749 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000749 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000749 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 bmse000749 _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 bmse000749 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000749 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 bmse000749 _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 bmse000749 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000749 1 3 '1D 13C' 1 $sample_1 bmse000749 1 4 '1D DEPT90' 1 $sample_1 bmse000749 1 5 '1D DEPT135' 1 $sample_1 bmse000749 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000749 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000749 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000749 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_1 bmse000749 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 C21 C 13 36.49 1 C4 bmse000749 1 2 1 1 1 C16 C 13 56.93 1 C5 bmse000749 1 3 1 1 1 C15 C 13 49.859 4 C6 bmse000749 1 4 1 1 1 C15 C 13 31.830 4 C6 bmse000749 1 5 1 1 1 C17 C 13 49.859 4 C7 bmse000749 1 6 1 1 1 C17 C 13 31.830 4 C7 bmse000749 1 7 1 1 1 C20 C 13 44.74 1 C8 bmse000749 1 8 1 1 1 C18 C 13 59.19 1 C9 bmse000749 1 9 1 1 1 C10 C 13 42.151 4 C10 bmse000749 1 10 1 1 1 C10 C 13 38.522 4 C10 bmse000749 1 11 1 1 1 C10 C 13 37.202 4 C10 bmse000749 1 12 1 1 1 C10 C 13 31.730 4 C10 bmse000749 1 13 1 1 1 C10 C 13 31.528 4 C10 bmse000749 1 14 1 1 1 C10 C 13 24.582 4 C10 bmse000749 1 15 1 1 1 C10 C 13 22.914 4 C10 bmse000749 1 16 1 1 1 C10 C 13 20.959 4 C10 bmse000749 1 17 1 1 1 C8 C 13 42.151 4 C11 bmse000749 1 18 1 1 1 C8 C 13 38.522 4 C11 bmse000749 1 19 1 1 1 C8 C 13 37.202 4 C11 bmse000749 1 20 1 1 1 C8 C 13 31.730 4 C11 bmse000749 1 21 1 1 1 C8 C 13 31.528 4 C11 bmse000749 1 22 1 1 1 C8 C 13 24.582 4 C11 bmse000749 1 23 1 1 1 C8 C 13 22.914 4 C11 bmse000749 1 24 1 1 1 C8 C 13 20.959 4 C11 bmse000749 1 25 1 1 1 C5 C 13 42.151 4 C12 bmse000749 1 26 1 1 1 C5 C 13 38.522 4 C12 bmse000749 1 27 1 1 1 C5 C 13 37.202 4 C12 bmse000749 1 28 1 1 1 C5 C 13 31.730 4 C12 bmse000749 1 29 1 1 1 C5 C 13 31.528 4 C12 bmse000749 1 30 1 1 1 C5 C 13 24.582 4 C12 bmse000749 1 31 1 1 1 C5 C 13 22.914 4 C12 bmse000749 1 32 1 1 1 C5 C 13 20.959 4 C12 bmse000749 1 33 1 1 1 C6 C 13 42.151 4 C13 bmse000749 1 34 1 1 1 C6 C 13 38.522 4 C13 bmse000749 1 35 1 1 1 C6 C 13 37.202 4 C13 bmse000749 1 36 1 1 1 C6 C 13 31.730 4 C13 bmse000749 1 37 1 1 1 C6 C 13 31.528 4 C13 bmse000749 1 38 1 1 1 C6 C 13 24.582 4 C13 bmse000749 1 39 1 1 1 C6 C 13 22.914 4 C13 bmse000749 1 40 1 1 1 C6 C 13 20.959 4 C13 bmse000749 1 41 1 1 1 C4 C 13 42.151 4 C14 bmse000749 1 42 1 1 1 C4 C 13 38.522 4 C14 bmse000749 1 43 1 1 1 C4 C 13 37.202 4 C14 bmse000749 1 44 1 1 1 C4 C 13 31.730 4 C14 bmse000749 1 45 1 1 1 C4 C 13 31.528 4 C14 bmse000749 1 46 1 1 1 C4 C 13 24.582 4 C14 bmse000749 1 47 1 1 1 C4 C 13 22.914 4 C14 bmse000749 1 48 1 1 1 C4 C 13 20.959 4 C14 bmse000749 1 49 1 1 1 C13 C 13 140.77 1 C15 bmse000749 1 50 1 1 1 C2 C 13 13.35 1 C16 bmse000749 1 51 1 1 1 C9 C 13 42.151 4 C17 bmse000749 1 52 1 1 1 C9 C 13 38.522 4 C17 bmse000749 1 53 1 1 1 C9 C 13 37.202 4 C17 bmse000749 1 54 1 1 1 C9 C 13 31.730 4 C17 bmse000749 1 55 1 1 1 C9 C 13 31.528 4 C17 bmse000749 1 56 1 1 1 C9 C 13 24.582 4 C17 bmse000749 1 57 1 1 1 C9 C 13 22.914 4 C17 bmse000749 1 58 1 1 1 C9 C 13 20.959 4 C17 bmse000749 1 59 1 1 1 C3 C 13 121.26 1 C18 bmse000749 1 60 1 1 1 C1 C 13 19.39 1 C19 bmse000749 1 61 1 1 1 C11 C 13 42.151 4 C20 bmse000749 1 62 1 1 1 C11 C 13 38.522 4 C20 bmse000749 1 63 1 1 1 C11 C 13 37.202 4 C20 bmse000749 1 64 1 1 1 C11 C 13 31.730 4 C20 bmse000749 1 65 1 1 1 C11 C 13 31.528 4 C20 bmse000749 1 66 1 1 1 C11 C 13 24.582 4 C20 bmse000749 1 67 1 1 1 C11 C 13 22.914 4 C20 bmse000749 1 68 1 1 1 C11 C 13 20.959 4 C20 bmse000749 1 69 1 1 1 C19 C 13 210.32 1 C21 bmse000749 1 70 1 1 1 C7 C 13 42.151 4 C22 bmse000749 1 71 1 1 1 C7 C 13 38.522 4 C22 bmse000749 1 72 1 1 1 C7 C 13 37.202 4 C22 bmse000749 1 73 1 1 1 C7 C 13 31.730 4 C22 bmse000749 1 74 1 1 1 C7 C 13 31.528 4 C22 bmse000749 1 75 1 1 1 C7 C 13 24.582 4 C22 bmse000749 1 76 1 1 1 C7 C 13 22.914 4 C22 bmse000749 1 77 1 1 1 C7 C 13 20.959 4 C22 bmse000749 1 78 1 1 1 C14 C 13 71.635 1 C23 bmse000749 1 79 1 1 1 C12 C 13 69.428 1 C24 bmse000749 1 80 1 1 1 H52 H 1 1.119 4 H25 bmse000749 1 81 1 1 1 H51 H 1 0.975 4 H26 bmse000749 1 82 1 1 1 H51 H 1 2.010 4 H26 bmse000749 1 83 1 1 1 H51 H 1 1.851 4 H26 bmse000749 1 84 1 1 1 H51 H 1 1.546 4 H26 bmse000749 1 85 1 1 1 H53 H 1 0.975 4 H27 bmse000749 1 86 1 1 1 H53 H 1 2.010 4 H27 bmse000749 1 87 1 1 1 H53 H 1 1.851 4 H27 bmse000749 1 88 1 1 1 H53 H 1 1.546 4 H27 bmse000749 1 89 1 1 1 H54 H 1 2.464 1 H28 bmse000749 1 90 1 1 1 H44 H 1 1.119 4 H29 bmse000749 1 91 1 1 1 H44 H 1 2.010 4 H29 bmse000749 1 92 1 1 1 H44 H 1 1.851 4 H29 bmse000749 1 93 1 1 1 H44 H 1 1.546 4 H29 bmse000749 1 94 1 1 1 H44 H 1 2.308 4 H29 bmse000749 1 95 1 1 1 H44 H 1 2.236 4 H29 bmse000749 1 96 1 1 1 H44 H 1 1.921 4 H29 bmse000749 1 97 1 1 1 H44 H 1 1.752 4 H29 bmse000749 1 98 1 1 1 H44 H 1 1.345 4 H29 bmse000749 1 99 1 1 1 H44 H 1 1.008 4 H29 bmse000749 1 100 1 1 1 H45 H 1 1.119 4 H30 bmse000749 1 101 1 1 1 H45 H 1 2.010 4 H30 bmse000749 1 102 1 1 1 H45 H 1 1.851 4 H30 bmse000749 1 103 1 1 1 H45 H 1 1.546 4 H30 bmse000749 1 104 1 1 1 H45 H 1 2.308 4 H30 bmse000749 1 105 1 1 1 H45 H 1 2.236 4 H30 bmse000749 1 106 1 1 1 H45 H 1 1.921 4 H30 bmse000749 1 107 1 1 1 H45 H 1 1.752 4 H30 bmse000749 1 108 1 1 1 H45 H 1 1.345 4 H30 bmse000749 1 109 1 1 1 H45 H 1 1.008 4 H30 bmse000749 1 110 1 1 1 H40 H 1 1.119 4 H31 bmse000749 1 111 1 1 1 H40 H 1 2.010 4 H31 bmse000749 1 112 1 1 1 H40 H 1 1.851 4 H31 bmse000749 1 113 1 1 1 H40 H 1 1.546 4 H31 bmse000749 1 114 1 1 1 H40 H 1 2.308 4 H31 bmse000749 1 115 1 1 1 H40 H 1 2.236 4 H31 bmse000749 1 116 1 1 1 H40 H 1 1.921 4 H31 bmse000749 1 117 1 1 1 H40 H 1 1.752 4 H31 bmse000749 1 118 1 1 1 H40 H 1 1.345 4 H31 bmse000749 1 119 1 1 1 H40 H 1 1.008 4 H31 bmse000749 1 120 1 1 1 H41 H 1 1.119 4 H32 bmse000749 1 121 1 1 1 H41 H 1 2.010 4 H32 bmse000749 1 122 1 1 1 H41 H 1 1.851 4 H32 bmse000749 1 123 1 1 1 H41 H 1 1.546 4 H32 bmse000749 1 124 1 1 1 H41 H 1 2.308 4 H32 bmse000749 1 125 1 1 1 H41 H 1 2.236 4 H32 bmse000749 1 126 1 1 1 H41 H 1 1.921 4 H32 bmse000749 1 127 1 1 1 H41 H 1 1.752 4 H32 bmse000749 1 128 1 1 1 H41 H 1 1.345 4 H32 bmse000749 1 129 1 1 1 H41 H 1 1.008 4 H32 bmse000749 1 130 1 1 1 H34 H 1 1.119 4 H33 bmse000749 1 131 1 1 1 H34 H 1 2.010 4 H33 bmse000749 1 132 1 1 1 H34 H 1 1.851 4 H33 bmse000749 1 133 1 1 1 H34 H 1 1.546 4 H33 bmse000749 1 134 1 1 1 H34 H 1 2.308 4 H33 bmse000749 1 135 1 1 1 H34 H 1 2.236 4 H33 bmse000749 1 136 1 1 1 H34 H 1 1.921 4 H33 bmse000749 1 137 1 1 1 H34 H 1 1.752 4 H33 bmse000749 1 138 1 1 1 H34 H 1 1.345 4 H33 bmse000749 1 139 1 1 1 H34 H 1 1.008 4 H33 bmse000749 1 140 1 1 1 H35 H 1 1.119 4 H34 bmse000749 1 141 1 1 1 H35 H 1 2.010 4 H34 bmse000749 1 142 1 1 1 H35 H 1 1.851 4 H34 bmse000749 1 143 1 1 1 H35 H 1 1.546 4 H34 bmse000749 1 144 1 1 1 H35 H 1 2.308 4 H34 bmse000749 1 145 1 1 1 H35 H 1 2.236 4 H34 bmse000749 1 146 1 1 1 H35 H 1 1.921 4 H34 bmse000749 1 147 1 1 1 H35 H 1 1.752 4 H34 bmse000749 1 148 1 1 1 H35 H 1 1.345 4 H34 bmse000749 1 149 1 1 1 H35 H 1 1.008 4 H34 bmse000749 1 150 1 1 1 H36 H 1 1.119 4 H35 bmse000749 1 151 1 1 1 H36 H 1 2.010 4 H35 bmse000749 1 152 1 1 1 H36 H 1 1.851 4 H35 bmse000749 1 153 1 1 1 H36 H 1 1.546 4 H35 bmse000749 1 154 1 1 1 H36 H 1 2.308 4 H35 bmse000749 1 155 1 1 1 H36 H 1 2.236 4 H35 bmse000749 1 156 1 1 1 H36 H 1 1.921 4 H35 bmse000749 1 157 1 1 1 H36 H 1 1.752 4 H35 bmse000749 1 158 1 1 1 H36 H 1 1.345 4 H35 bmse000749 1 159 1 1 1 H36 H 1 1.008 4 H35 bmse000749 1 160 1 1 1 H37 H 1 1.119 4 H36 bmse000749 1 161 1 1 1 H37 H 1 2.010 4 H36 bmse000749 1 162 1 1 1 H37 H 1 1.851 4 H36 bmse000749 1 163 1 1 1 H37 H 1 1.546 4 H36 bmse000749 1 164 1 1 1 H37 H 1 2.308 4 H36 bmse000749 1 165 1 1 1 H37 H 1 2.236 4 H36 bmse000749 1 166 1 1 1 H37 H 1 1.921 4 H36 bmse000749 1 167 1 1 1 H37 H 1 1.752 4 H36 bmse000749 1 168 1 1 1 H37 H 1 1.345 4 H36 bmse000749 1 169 1 1 1 H37 H 1 1.008 4 H36 bmse000749 1 170 1 1 1 H32 H 1 1.119 4 H37 bmse000749 1 171 1 1 1 H32 H 1 2.010 4 H37 bmse000749 1 172 1 1 1 H32 H 1 1.851 4 H37 bmse000749 1 173 1 1 1 H32 H 1 1.546 4 H37 bmse000749 1 174 1 1 1 H32 H 1 2.308 4 H37 bmse000749 1 175 1 1 1 H32 H 1 2.236 4 H37 bmse000749 1 176 1 1 1 H32 H 1 1.921 4 H37 bmse000749 1 177 1 1 1 H32 H 1 1.752 4 H37 bmse000749 1 178 1 1 1 H32 H 1 1.345 4 H37 bmse000749 1 179 1 1 1 H32 H 1 1.008 4 H37 bmse000749 1 180 1 1 1 H33 H 1 1.119 4 H38 bmse000749 1 181 1 1 1 H33 H 1 2.010 4 H38 bmse000749 1 182 1 1 1 H33 H 1 1.851 4 H38 bmse000749 1 183 1 1 1 H33 H 1 1.546 4 H38 bmse000749 1 184 1 1 1 H33 H 1 2.308 4 H38 bmse000749 1 185 1 1 1 H33 H 1 2.236 4 H38 bmse000749 1 186 1 1 1 H33 H 1 1.921 4 H38 bmse000749 1 187 1 1 1 H33 H 1 1.752 4 H38 bmse000749 1 188 1 1 1 H33 H 1 1.345 4 H38 bmse000749 1 189 1 1 1 H33 H 1 1.008 4 H38 bmse000749 1 190 1 1 1 H28 H 1 0.655 1 H39 bmse000749 1 191 1 1 1 H30 H 1 0.655 1 H40 bmse000749 1 192 1 1 1 H29 H 1 0.655 1 H41 bmse000749 1 193 1 1 1 H42 H 1 1.119 4 H42 bmse000749 1 194 1 1 1 H42 H 1 2.010 4 H42 bmse000749 1 195 1 1 1 H42 H 1 1.851 4 H42 bmse000749 1 196 1 1 1 H42 H 1 1.546 4 H42 bmse000749 1 197 1 1 1 H42 H 1 2.308 4 H42 bmse000749 1 198 1 1 1 H42 H 1 2.236 4 H42 bmse000749 1 199 1 1 1 H42 H 1 1.921 4 H42 bmse000749 1 200 1 1 1 H42 H 1 1.752 4 H42 bmse000749 1 201 1 1 1 H42 H 1 1.345 4 H42 bmse000749 1 202 1 1 1 H42 H 1 1.008 4 H42 bmse000749 1 203 1 1 1 H43 H 1 1.119 4 H43 bmse000749 1 204 1 1 1 H43 H 1 2.010 4 H43 bmse000749 1 205 1 1 1 H43 H 1 1.851 4 H43 bmse000749 1 206 1 1 1 H43 H 1 1.546 4 H43 bmse000749 1 207 1 1 1 H43 H 1 2.308 4 H43 bmse000749 1 208 1 1 1 H43 H 1 2.236 4 H43 bmse000749 1 209 1 1 1 H43 H 1 1.921 4 H43 bmse000749 1 210 1 1 1 H43 H 1 1.752 4 H43 bmse000749 1 211 1 1 1 H43 H 1 1.345 4 H43 bmse000749 1 212 1 1 1 H43 H 1 1.008 4 H43 bmse000749 1 213 1 1 1 H31 H 1 5.351 1 H44 bmse000749 1 214 1 1 1 H27 H 1 1.01 1 H45 bmse000749 1 215 1 1 1 H26 H 1 1.01 1 H46 bmse000749 1 216 1 1 1 H25 H 1 1.01 1 H47 bmse000749 1 217 1 1 1 H46 H 1 1.119 4 H48 bmse000749 1 218 1 1 1 H46 H 1 2.010 4 H48 bmse000749 1 219 1 1 1 H46 H 1 1.851 4 H48 bmse000749 1 220 1 1 1 H46 H 1 1.546 4 H48 bmse000749 1 221 1 1 1 H46 H 1 2.308 4 H48 bmse000749 1 222 1 1 1 H46 H 1 2.236 4 H48 bmse000749 1 223 1 1 1 H46 H 1 1.921 4 H48 bmse000749 1 224 1 1 1 H46 H 1 1.752 4 H48 bmse000749 1 225 1 1 1 H46 H 1 1.345 4 H48 bmse000749 1 226 1 1 1 H46 H 1 1.008 4 H48 bmse000749 1 227 1 1 1 H47 H 1 1.119 4 H49 bmse000749 1 228 1 1 1 H47 H 1 2.010 4 H49 bmse000749 1 229 1 1 1 H47 H 1 1.851 4 H49 bmse000749 1 230 1 1 1 H47 H 1 1.546 4 H49 bmse000749 1 231 1 1 1 H47 H 1 2.308 4 H49 bmse000749 1 232 1 1 1 H47 H 1 2.236 4 H49 bmse000749 1 233 1 1 1 H47 H 1 1.921 4 H49 bmse000749 1 234 1 1 1 H47 H 1 1.752 4 H49 bmse000749 1 235 1 1 1 H47 H 1 1.345 4 H49 bmse000749 1 236 1 1 1 H47 H 1 1.008 4 H49 bmse000749 1 237 1 1 1 H38 H 1 1.119 4 H50 bmse000749 1 238 1 1 1 H38 H 1 2.010 4 H50 bmse000749 1 239 1 1 1 H38 H 1 1.851 4 H50 bmse000749 1 240 1 1 1 H38 H 1 1.546 4 H50 bmse000749 1 241 1 1 1 H38 H 1 2.308 4 H50 bmse000749 1 242 1 1 1 H38 H 1 2.236 4 H50 bmse000749 1 243 1 1 1 H38 H 1 1.921 4 H50 bmse000749 1 244 1 1 1 H38 H 1 1.752 4 H50 bmse000749 1 245 1 1 1 H38 H 1 1.345 4 H50 bmse000749 1 246 1 1 1 H38 H 1 1.008 4 H50 bmse000749 1 247 1 1 1 H39 H 1 1.119 4 H51 bmse000749 1 248 1 1 1 H39 H 1 2.010 4 H51 bmse000749 1 249 1 1 1 H39 H 1 1.851 4 H51 bmse000749 1 250 1 1 1 H39 H 1 1.546 4 H51 bmse000749 1 251 1 1 1 H39 H 1 2.308 4 H51 bmse000749 1 252 1 1 1 H39 H 1 2.236 4 H51 bmse000749 1 253 1 1 1 H39 H 1 1.921 4 H51 bmse000749 1 254 1 1 1 H39 H 1 1.752 4 H51 bmse000749 1 255 1 1 1 H39 H 1 1.345 4 H51 bmse000749 1 256 1 1 1 H39 H 1 1.008 4 H51 bmse000749 1 257 1 1 1 H50 H 1 3.527 1 H52 bmse000749 1 258 1 1 1 H48 H 1 4.197 1 H53 bmse000749 1 259 1 1 1 H49 H 1 4.197 1 H54 bmse000749 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000749 1 1 5 bmse000749 1 2 4 bmse000749 1 2 6 bmse000749 1 3 9 bmse000749 1 3 17 bmse000749 1 3 25 bmse000749 1 3 33 bmse000749 1 3 41 bmse000749 1 3 51 bmse000749 1 3 61 bmse000749 1 3 70 bmse000749 1 4 10 bmse000749 1 4 18 bmse000749 1 4 26 bmse000749 1 4 34 bmse000749 1 4 42 bmse000749 1 4 52 bmse000749 1 4 62 bmse000749 1 4 71 bmse000749 1 5 11 bmse000749 1 5 19 bmse000749 1 5 27 bmse000749 1 5 35 bmse000749 1 5 43 bmse000749 1 5 53 bmse000749 1 5 63 bmse000749 1 5 72 bmse000749 1 6 12 bmse000749 1 6 20 bmse000749 1 6 28 bmse000749 1 6 36 bmse000749 1 6 44 bmse000749 1 6 54 bmse000749 1 6 64 bmse000749 1 6 73 bmse000749 1 7 13 bmse000749 1 7 21 bmse000749 1 7 29 bmse000749 1 7 37 bmse000749 1 7 45 bmse000749 1 7 55 bmse000749 1 7 65 bmse000749 1 7 74 bmse000749 1 8 14 bmse000749 1 8 22 bmse000749 1 8 30 bmse000749 1 8 38 bmse000749 1 8 46 bmse000749 1 8 56 bmse000749 1 8 66 bmse000749 1 8 75 bmse000749 1 9 15 bmse000749 1 9 23 bmse000749 1 9 31 bmse000749 1 9 39 bmse000749 1 9 47 bmse000749 1 9 57 bmse000749 1 9 67 bmse000749 1 9 76 bmse000749 1 10 16 bmse000749 1 10 24 bmse000749 1 10 32 bmse000749 1 10 40 bmse000749 1 10 48 bmse000749 1 10 58 bmse000749 1 10 68 bmse000749 1 10 77 bmse000749 1 11 80 bmse000749 1 11 90 bmse000749 1 11 100 bmse000749 1 11 110 bmse000749 1 11 120 bmse000749 1 11 130 bmse000749 1 11 140 bmse000749 1 11 150 bmse000749 1 11 160 bmse000749 1 11 170 bmse000749 1 11 180 bmse000749 1 11 193 bmse000749 1 11 203 bmse000749 1 11 217 bmse000749 1 11 227 bmse000749 1 11 237 bmse000749 1 11 247 bmse000749 1 12 81 bmse000749 1 12 85 bmse000749 1 13 82 bmse000749 1 13 86 bmse000749 1 13 91 bmse000749 1 13 101 bmse000749 1 13 111 bmse000749 1 13 121 bmse000749 1 13 131 bmse000749 1 13 141 bmse000749 1 13 151 bmse000749 1 13 161 bmse000749 1 13 171 bmse000749 1 13 181 bmse000749 1 13 194 bmse000749 1 13 204 bmse000749 1 13 218 bmse000749 1 13 228 bmse000749 1 13 238 bmse000749 1 13 248 bmse000749 1 14 83 bmse000749 1 14 87 bmse000749 1 14 92 bmse000749 1 14 102 bmse000749 1 14 112 bmse000749 1 14 122 bmse000749 1 14 132 bmse000749 1 14 142 bmse000749 1 14 152 bmse000749 1 14 162 bmse000749 1 14 172 bmse000749 1 14 182 bmse000749 1 14 195 bmse000749 1 14 205 bmse000749 1 14 219 bmse000749 1 14 229 bmse000749 1 14 239 bmse000749 1 14 249 bmse000749 1 15 84 bmse000749 1 15 88 bmse000749 1 15 93 bmse000749 1 15 103 bmse000749 1 15 113 bmse000749 1 15 123 bmse000749 1 15 133 bmse000749 1 15 143 bmse000749 1 15 153 bmse000749 1 15 163 bmse000749 1 15 173 bmse000749 1 15 183 bmse000749 1 15 196 bmse000749 1 15 206 bmse000749 1 15 220 bmse000749 1 15 230 bmse000749 1 15 240 bmse000749 1 15 250 bmse000749 1 16 94 bmse000749 1 16 104 bmse000749 1 16 114 bmse000749 1 16 124 bmse000749 1 16 134 bmse000749 1 16 144 bmse000749 1 16 154 bmse000749 1 16 164 bmse000749 1 16 174 bmse000749 1 16 184 bmse000749 1 16 197 bmse000749 1 16 207 bmse000749 1 16 221 bmse000749 1 16 231 bmse000749 1 16 241 bmse000749 1 16 251 bmse000749 1 17 95 bmse000749 1 17 105 bmse000749 1 17 115 bmse000749 1 17 125 bmse000749 1 17 135 bmse000749 1 17 145 bmse000749 1 17 155 bmse000749 1 17 165 bmse000749 1 17 175 bmse000749 1 17 185 bmse000749 1 17 198 bmse000749 1 17 208 bmse000749 1 17 222 bmse000749 1 17 232 bmse000749 1 17 242 bmse000749 1 17 252 bmse000749 1 18 96 bmse000749 1 18 106 bmse000749 1 18 116 bmse000749 1 18 126 bmse000749 1 18 136 bmse000749 1 18 146 bmse000749 1 18 156 bmse000749 1 18 166 bmse000749 1 18 176 bmse000749 1 18 186 bmse000749 1 18 199 bmse000749 1 18 209 bmse000749 1 18 223 bmse000749 1 18 233 bmse000749 1 18 243 bmse000749 1 18 253 bmse000749 1 19 97 bmse000749 1 19 107 bmse000749 1 19 117 bmse000749 1 19 127 bmse000749 1 19 137 bmse000749 1 19 147 bmse000749 1 19 157 bmse000749 1 19 167 bmse000749 1 19 177 bmse000749 1 19 187 bmse000749 1 19 200 bmse000749 1 19 210 bmse000749 1 19 224 bmse000749 1 19 234 bmse000749 1 19 244 bmse000749 1 19 254 bmse000749 1 20 98 bmse000749 1 20 108 bmse000749 1 20 118 bmse000749 1 20 128 bmse000749 1 20 138 bmse000749 1 20 148 bmse000749 1 20 158 bmse000749 1 20 168 bmse000749 1 20 178 bmse000749 1 20 188 bmse000749 1 20 201 bmse000749 1 20 211 bmse000749 1 20 225 bmse000749 1 20 235 bmse000749 1 20 245 bmse000749 1 20 255 bmse000749 1 21 99 bmse000749 1 21 109 bmse000749 1 21 119 bmse000749 1 21 129 bmse000749 1 21 139 bmse000749 1 21 149 bmse000749 1 21 159 bmse000749 1 21 169 bmse000749 1 21 179 bmse000749 1 21 189 bmse000749 1 21 202 bmse000749 1 21 212 bmse000749 1 21 226 bmse000749 1 21 236 bmse000749 1 21 246 bmse000749 1 21 256 bmse000749 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 bmse000749 _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' 6493.50649350649 bmse000749 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 1 $software_1 bmse000749 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000749 1 2 bmse000749 1 3 bmse000749 1 4 bmse000749 1 5 bmse000749 1 6 bmse000749 1 7 bmse000749 1 8 bmse000749 1 9 bmse000749 1 10 bmse000749 1 11 bmse000749 1 12 bmse000749 1 13 bmse000749 1 14 bmse000749 1 15 bmse000749 1 16 bmse000749 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.5 integration bmse000749 1 2 0.5 integration bmse000749 1 3 0.5 integration bmse000749 1 4 0.5 integration bmse000749 1 5 0.5 integration bmse000749 1 6 0.5 integration bmse000749 1 7 0.5 integration bmse000749 1 8 0.5 integration bmse000749 1 9 0.5 integration bmse000749 1 10 0.5 integration bmse000749 1 11 0.5 integration bmse000749 1 12 0.5 integration bmse000749 1 13 0.5 integration bmse000749 1 14 0.5 integration bmse000749 1 15 0.5 integration bmse000749 1 16 0.5 integration bmse000749 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 5.35 m bmse000749 1 2 1 4.2 q bmse000749 1 3 1 3.53 m bmse000749 1 4 1 2.46 t bmse000749 1 5 1 2.31 m bmse000749 1 6 1 2.24 m bmse000749 1 7 1 2.01 m bmse000749 1 8 1 1.92 m bmse000749 1 9 1 1.85 m bmse000749 1 10 1 1.75 m bmse000749 1 11 1 1.55 m bmse000749 1 12 1 1.35 m bmse000749 1 13 1 1.12 m bmse000749 1 14 1 1.01 m bmse000749 1 15 1 0.98 s bmse000749 1 16 1 0.66 s bmse000749 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_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.35 1 1 1 1 H31 bmse000749 1 2 1 4.2 1 1 1 1 H48 bmse000749 1 2 1 4.2 1 1 1 1 H49 bmse000749 1 3 1 3.53 1 1 1 1 H50 bmse000749 1 4 1 2.46 1 1 1 1 H54 bmse000749 1 5 1 2.31 1 1 1 1 H44 bmse000749 1 5 1 2.31 1 1 1 1 H45 bmse000749 1 5 1 2.31 1 1 1 1 H40 bmse000749 1 5 1 2.31 1 1 1 1 H41 bmse000749 1 5 1 2.31 1 1 1 1 H34 bmse000749 1 5 1 2.31 1 1 1 1 H35 bmse000749 1 5 1 2.31 1 1 1 1 H36 bmse000749 1 5 1 2.31 1 1 1 1 H37 bmse000749 1 5 1 2.31 1 1 1 1 H32 bmse000749 1 5 1 2.31 1 1 1 1 H33 bmse000749 1 5 1 2.31 1 1 1 1 H42 bmse000749 1 5 1 2.31 1 1 1 1 H43 bmse000749 1 5 1 2.31 1 1 1 1 H46 bmse000749 1 5 1 2.31 1 1 1 1 H47 bmse000749 1 5 1 2.31 1 1 1 1 H38 bmse000749 1 5 1 2.31 1 1 1 1 H39 bmse000749 1 6 1 2.24 1 1 1 1 H44 bmse000749 1 6 1 2.24 1 1 1 1 H45 bmse000749 1 6 1 2.24 1 1 1 1 H40 bmse000749 1 6 1 2.24 1 1 1 1 H41 bmse000749 1 6 1 2.24 1 1 1 1 H34 bmse000749 1 6 1 2.24 1 1 1 1 H35 bmse000749 1 6 1 2.24 1 1 1 1 H36 bmse000749 1 6 1 2.24 1 1 1 1 H37 bmse000749 1 6 1 2.24 1 1 1 1 H32 bmse000749 1 6 1 2.24 1 1 1 1 H33 bmse000749 1 6 1 2.24 1 1 1 1 H42 bmse000749 1 6 1 2.24 1 1 1 1 H43 bmse000749 1 6 1 2.24 1 1 1 1 H46 bmse000749 1 6 1 2.24 1 1 1 1 H47 bmse000749 1 6 1 2.24 1 1 1 1 H38 bmse000749 1 6 1 2.24 1 1 1 1 H39 bmse000749 1 7 1 2.01 1 1 1 1 H51 bmse000749 1 7 1 2.01 1 1 1 1 H53 bmse000749 1 7 1 2.01 1 1 1 1 H44 bmse000749 1 7 1 2.01 1 1 1 1 H45 bmse000749 1 7 1 2.01 1 1 1 1 H40 bmse000749 1 7 1 2.01 1 1 1 1 H41 bmse000749 1 7 1 2.01 1 1 1 1 H34 bmse000749 1 7 1 2.01 1 1 1 1 H35 bmse000749 1 7 1 2.01 1 1 1 1 H36 bmse000749 1 7 1 2.01 1 1 1 1 H37 bmse000749 1 7 1 2.01 1 1 1 1 H32 bmse000749 1 7 1 2.01 1 1 1 1 H33 bmse000749 1 7 1 2.01 1 1 1 1 H42 bmse000749 1 7 1 2.01 1 1 1 1 H43 bmse000749 1 7 1 2.01 1 1 1 1 H46 bmse000749 1 7 1 2.01 1 1 1 1 H47 bmse000749 1 7 1 2.01 1 1 1 1 H38 bmse000749 1 7 1 2.01 1 1 1 1 H39 bmse000749 1 8 1 1.92 1 1 1 1 H44 bmse000749 1 8 1 1.92 1 1 1 1 H45 bmse000749 1 8 1 1.92 1 1 1 1 H40 bmse000749 1 8 1 1.92 1 1 1 1 H41 bmse000749 1 8 1 1.92 1 1 1 1 H34 bmse000749 1 8 1 1.92 1 1 1 1 H35 bmse000749 1 8 1 1.92 1 1 1 1 H36 bmse000749 1 8 1 1.92 1 1 1 1 H37 bmse000749 1 8 1 1.92 1 1 1 1 H32 bmse000749 1 8 1 1.92 1 1 1 1 H33 bmse000749 1 8 1 1.92 1 1 1 1 H42 bmse000749 1 8 1 1.92 1 1 1 1 H43 bmse000749 1 8 1 1.92 1 1 1 1 H46 bmse000749 1 8 1 1.92 1 1 1 1 H47 bmse000749 1 8 1 1.92 1 1 1 1 H38 bmse000749 1 8 1 1.92 1 1 1 1 H39 bmse000749 1 9 1 1.85 1 1 1 1 H51 bmse000749 1 9 1 1.85 1 1 1 1 H53 bmse000749 1 9 1 1.85 1 1 1 1 H44 bmse000749 1 9 1 1.85 1 1 1 1 H45 bmse000749 1 9 1 1.85 1 1 1 1 H40 bmse000749 1 9 1 1.85 1 1 1 1 H41 bmse000749 1 9 1 1.85 1 1 1 1 H34 bmse000749 1 9 1 1.85 1 1 1 1 H35 bmse000749 1 9 1 1.85 1 1 1 1 H36 bmse000749 1 9 1 1.85 1 1 1 1 H37 bmse000749 1 9 1 1.85 1 1 1 1 H32 bmse000749 1 9 1 1.85 1 1 1 1 H33 bmse000749 1 9 1 1.85 1 1 1 1 H42 bmse000749 1 9 1 1.85 1 1 1 1 H43 bmse000749 1 9 1 1.85 1 1 1 1 H46 bmse000749 1 9 1 1.85 1 1 1 1 H47 bmse000749 1 9 1 1.85 1 1 1 1 H38 bmse000749 1 9 1 1.85 1 1 1 1 H39 bmse000749 1 10 1 1.75 1 1 1 1 H44 bmse000749 1 10 1 1.75 1 1 1 1 H45 bmse000749 1 10 1 1.75 1 1 1 1 H40 bmse000749 1 10 1 1.75 1 1 1 1 H41 bmse000749 1 10 1 1.75 1 1 1 1 H34 bmse000749 1 10 1 1.75 1 1 1 1 H35 bmse000749 1 10 1 1.75 1 1 1 1 H36 bmse000749 1 10 1 1.75 1 1 1 1 H37 bmse000749 1 10 1 1.75 1 1 1 1 H32 bmse000749 1 10 1 1.75 1 1 1 1 H33 bmse000749 1 10 1 1.75 1 1 1 1 H42 bmse000749 1 10 1 1.75 1 1 1 1 H43 bmse000749 1 10 1 1.75 1 1 1 1 H46 bmse000749 1 10 1 1.75 1 1 1 1 H47 bmse000749 1 10 1 1.75 1 1 1 1 H38 bmse000749 1 10 1 1.75 1 1 1 1 H39 bmse000749 1 11 1 1.55 1 1 1 1 H51 bmse000749 1 11 1 1.55 1 1 1 1 H53 bmse000749 1 11 1 1.55 1 1 1 1 H44 bmse000749 1 11 1 1.55 1 1 1 1 H45 bmse000749 1 11 1 1.55 1 1 1 1 H40 bmse000749 1 11 1 1.55 1 1 1 1 H41 bmse000749 1 11 1 1.55 1 1 1 1 H34 bmse000749 1 11 1 1.55 1 1 1 1 H35 bmse000749 1 11 1 1.55 1 1 1 1 H36 bmse000749 1 11 1 1.55 1 1 1 1 H37 bmse000749 1 11 1 1.55 1 1 1 1 H32 bmse000749 1 11 1 1.55 1 1 1 1 H33 bmse000749 1 11 1 1.55 1 1 1 1 H42 bmse000749 1 11 1 1.55 1 1 1 1 H43 bmse000749 1 11 1 1.55 1 1 1 1 H46 bmse000749 1 11 1 1.55 1 1 1 1 H47 bmse000749 1 11 1 1.55 1 1 1 1 H38 bmse000749 1 11 1 1.55 1 1 1 1 H39 bmse000749 1 12 1 1.35 1 1 1 1 H44 bmse000749 1 12 1 1.35 1 1 1 1 H45 bmse000749 1 12 1 1.35 1 1 1 1 H40 bmse000749 1 12 1 1.35 1 1 1 1 H41 bmse000749 1 12 1 1.35 1 1 1 1 H34 bmse000749 1 12 1 1.35 1 1 1 1 H35 bmse000749 1 12 1 1.35 1 1 1 1 H36 bmse000749 1 12 1 1.35 1 1 1 1 H37 bmse000749 1 12 1 1.35 1 1 1 1 H32 bmse000749 1 12 1 1.35 1 1 1 1 H33 bmse000749 1 12 1 1.35 1 1 1 1 H42 bmse000749 1 12 1 1.35 1 1 1 1 H43 bmse000749 1 12 1 1.35 1 1 1 1 H46 bmse000749 1 12 1 1.35 1 1 1 1 H47 bmse000749 1 12 1 1.35 1 1 1 1 H38 bmse000749 1 12 1 1.35 1 1 1 1 H39 bmse000749 1 13 1 1.12 1 1 1 1 H52 bmse000749 1 13 1 1.12 1 1 1 1 H44 bmse000749 1 13 1 1.12 1 1 1 1 H45 bmse000749 1 13 1 1.12 1 1 1 1 H40 bmse000749 1 13 1 1.12 1 1 1 1 H41 bmse000749 1 13 1 1.12 1 1 1 1 H34 bmse000749 1 13 1 1.12 1 1 1 1 H35 bmse000749 1 13 1 1.12 1 1 1 1 H36 bmse000749 1 13 1 1.12 1 1 1 1 H37 bmse000749 1 13 1 1.12 1 1 1 1 H32 bmse000749 1 13 1 1.12 1 1 1 1 H33 bmse000749 1 13 1 1.12 1 1 1 1 H42 bmse000749 1 13 1 1.12 1 1 1 1 H43 bmse000749 1 13 1 1.12 1 1 1 1 H46 bmse000749 1 13 1 1.12 1 1 1 1 H47 bmse000749 1 13 1 1.12 1 1 1 1 H38 bmse000749 1 13 1 1.12 1 1 1 1 H39 bmse000749 1 14 1 1.01 1 1 1 1 H44 bmse000749 1 14 1 1.01 1 1 1 1 H45 bmse000749 1 14 1 1.01 1 1 1 1 H40 bmse000749 1 14 1 1.01 1 1 1 1 H41 bmse000749 1 14 1 1.01 1 1 1 1 H34 bmse000749 1 14 1 1.01 1 1 1 1 H35 bmse000749 1 14 1 1.01 1 1 1 1 H36 bmse000749 1 14 1 1.01 1 1 1 1 H37 bmse000749 1 14 1 1.01 1 1 1 1 H32 bmse000749 1 14 1 1.01 1 1 1 1 H33 bmse000749 1 14 1 1.01 1 1 1 1 H42 bmse000749 1 14 1 1.01 1 1 1 1 H43 bmse000749 1 14 1 1.01 1 1 1 1 H46 bmse000749 1 14 1 1.01 1 1 1 1 H47 bmse000749 1 14 1 1.01 1 1 1 1 H38 bmse000749 1 14 1 1.01 1 1 1 1 H39 bmse000749 1 15 1 0.98 1 1 1 1 H51 bmse000749 1 15 1 0.98 1 1 1 1 H53 bmse000749 1 16 1 0.66 1 1 1 1 H28 bmse000749 1 16 1 0.66 1 1 1 1 H30 bmse000749 1 16 1 0.66 1 1 1 1 H29 bmse000749 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000749 1 2 bmse000749 1 3 bmse000749 1 4 bmse000749 1 5 bmse000749 1 6 bmse000749 1 7 bmse000749 1 8 bmse000749 1 9 bmse000749 1 10 bmse000749 1 11 bmse000749 1 12 bmse000749 1 13 bmse000749 1 14 bmse000749 1 15 bmse000749 1 16 bmse000749 1 17 bmse000749 1 18 bmse000749 1 19 bmse000749 1 20 bmse000749 1 21 bmse000749 1 22 bmse000749 1 23 bmse000749 1 24 bmse000749 1 25 bmse000749 1 26 bmse000749 1 27 bmse000749 1 28 bmse000749 1 29 bmse000749 1 30 bmse000749 1 31 bmse000749 1 32 bmse000749 1 33 bmse000749 1 34 bmse000749 1 35 bmse000749 1 36 bmse000749 1 37 bmse000749 1 38 bmse000749 1 39 bmse000749 1 40 bmse000749 1 41 bmse000749 1 42 bmse000749 1 43 bmse000749 1 44 bmse000749 1 45 bmse000749 1 46 bmse000749 1 47 bmse000749 1 48 bmse000749 1 49 bmse000749 1 50 bmse000749 1 51 bmse000749 1 52 bmse000749 1 53 bmse000749 1 54 bmse000749 1 55 bmse000749 1 56 bmse000749 1 57 bmse000749 1 58 bmse000749 1 59 bmse000749 1 60 bmse000749 1 61 bmse000749 1 62 bmse000749 1 63 bmse000749 1 64 bmse000749 1 65 bmse000749 1 66 bmse000749 1 67 bmse000749 1 68 bmse000749 1 69 bmse000749 1 70 bmse000749 1 71 bmse000749 1 72 bmse000749 1 73 bmse000749 1 74 bmse000749 1 75 bmse000749 1 76 bmse000749 1 77 bmse000749 1 78 bmse000749 1 79 bmse000749 1 80 bmse000749 1 81 bmse000749 1 82 bmse000749 1 83 bmse000749 1 84 bmse000749 1 85 bmse000749 1 86 bmse000749 1 87 bmse000749 1 88 bmse000749 1 89 bmse000749 1 90 bmse000749 1 91 bmse000749 1 92 bmse000749 1 93 bmse000749 1 94 bmse000749 1 95 bmse000749 1 96 bmse000749 1 97 bmse000749 1 98 bmse000749 1 99 bmse000749 1 100 bmse000749 1 101 bmse000749 1 102 bmse000749 1 103 bmse000749 1 104 bmse000749 1 105 bmse000749 1 106 bmse000749 1 107 bmse000749 1 108 bmse000749 1 109 bmse000749 1 110 bmse000749 1 111 bmse000749 1 112 bmse000749 1 113 bmse000749 1 114 bmse000749 1 115 bmse000749 1 116 bmse000749 1 117 bmse000749 1 118 bmse000749 1 119 bmse000749 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 1.29 Height bmse000749 1 2 0.98 Height bmse000749 1 3 1.21 Height bmse000749 1 4 0.95 Height bmse000749 1 5 3.26 Height bmse000749 1 6 3.20 Height bmse000749 1 7 0.93 Height bmse000749 1 8 0.22 Height bmse000749 1 9 0.40 Height bmse000749 1 10 0.40 Height bmse000749 1 11 0.55 Height bmse000749 1 12 0.81 Height bmse000749 1 13 0.59 Height bmse000749 1 14 0.38 Height bmse000749 1 15 0.43 Height bmse000749 1 16 0.25 Height bmse000749 1 17 0.67 Height bmse000749 1 18 1.39 Height bmse000749 1 19 0.81 Height bmse000749 1 20 0.42 Height bmse000749 1 21 0.49 Height bmse000749 1 22 0.46 Height bmse000749 1 23 0.91 Height bmse000749 1 24 0.89 Height bmse000749 1 25 0.82 Height bmse000749 1 26 0.93 Height bmse000749 1 27 0.51 Height bmse000749 1 28 1.43 Height bmse000749 1 29 1.01 Height bmse000749 1 30 0.34 Height bmse000749 1 31 0.44 Height bmse000749 1 32 0.32 Height bmse000749 1 33 0.59 Height bmse000749 1 34 0.56 Height bmse000749 1 35 0.44 Height bmse000749 1 36 0.38 Height bmse000749 1 37 0.42 Height bmse000749 1 38 0.46 Height bmse000749 1 39 0.72 Height bmse000749 1 40 0.67 Height bmse000749 1 41 0.44 Height bmse000749 1 42 0.33 Height bmse000749 1 43 0.60 Height bmse000749 1 44 0.93 Height bmse000749 1 45 0.65 Height bmse000749 1 46 0.68 Height bmse000749 1 47 1.05 Height bmse000749 1 48 0.63 Height bmse000749 1 49 0.68 Height bmse000749 1 50 1.25 Height bmse000749 1 51 1.56 Height bmse000749 1 52 1.74 Height bmse000749 1 53 1.07 Height bmse000749 1 54 0.35 Height bmse000749 1 55 0.41 Height bmse000749 1 56 0.80 Height bmse000749 1 57 1.05 Height bmse000749 1 58 1.21 Height bmse000749 1 59 2.03 Height bmse000749 1 60 0.85 Height bmse000749 1 61 1.32 Height bmse000749 1 62 0.48 Height bmse000749 1 63 0.31 Height bmse000749 1 64 0.58 Height bmse000749 1 65 0.59 Height bmse000749 1 66 0.43 Height bmse000749 1 67 0.50 Height bmse000749 1 68 0.85 Height bmse000749 1 69 1.02 Height bmse000749 1 70 0.53 Height bmse000749 1 71 0.66 Height bmse000749 1 72 0.57 Height bmse000749 1 73 0.33 Height bmse000749 1 74 0.61 Height bmse000749 1 75 0.79 Height bmse000749 1 76 0.87 Height bmse000749 1 77 0.50 Height bmse000749 1 78 0.49 Height bmse000749 1 79 1.46 Height bmse000749 1 80 1.28 Height bmse000749 1 81 1.26 Height bmse000749 1 82 1.40 Height bmse000749 1 83 0.96 Height bmse000749 1 84 0.57 Height bmse000749 1 85 0.72 Height bmse000749 1 86 0.71 Height bmse000749 1 87 0.40 Height bmse000749 1 88 0.40 Height bmse000749 1 89 0.69 Height bmse000749 1 90 0.64 Height bmse000749 1 91 0.78 Height bmse000749 1 92 0.77 Height bmse000749 1 93 0.52 Height bmse000749 1 94 0.75 Height bmse000749 1 95 0.42 Height bmse000749 1 96 0.65 Height bmse000749 1 97 0.83 Height bmse000749 1 98 0.44 Height bmse000749 1 99 0.53 Height bmse000749 1 100 0.53 Height bmse000749 1 101 0.58 Height bmse000749 1 102 0.59 Height bmse000749 1 103 0.55 Height bmse000749 1 104 0.66 Height bmse000749 1 105 0.38 Height bmse000749 1 106 0.46 Height bmse000749 1 107 0.41 Height bmse000749 1 108 0.59 Height bmse000749 1 109 0.84 Height bmse000749 1 110 0.74 Height bmse000749 1 111 0.49 Height bmse000749 1 112 0.30 Height bmse000749 1 113 0.53 Height bmse000749 1 114 15.00 Height bmse000749 1 115 0.95 Height bmse000749 1 116 0.75 Height bmse000749 1 117 0.51 Height bmse000749 1 118 0.45 Height bmse000749 1 119 14.73 Height bmse000749 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 5.3557 bmse000749 1 2 1 5.3514 bmse000749 1 3 1 5.3452 bmse000749 1 4 1 4.2478 bmse000749 1 5 1 4.2099 bmse000749 1 6 1 4.1819 bmse000749 1 7 1 4.1441 bmse000749 1 8 1 3.5577 bmse000749 1 9 1 3.5486 bmse000749 1 10 1 3.5393 bmse000749 1 11 1 3.5353 bmse000749 1 12 1 3.5260 bmse000749 1 13 1 3.5171 bmse000749 1 14 1 3.5131 bmse000749 1 15 1 3.5033 bmse000749 1 16 1 3.4947 bmse000749 1 17 1 2.4819 bmse000749 1 18 1 2.4640 bmse000749 1 19 1 2.4458 bmse000749 1 20 1 2.3233 bmse000749 1 21 1 2.3172 bmse000749 1 22 1 2.3129 bmse000749 1 23 1 2.2973 bmse000749 1 24 1 2.2911 bmse000749 1 25 1 2.2869 bmse000749 1 26 1 2.2599 bmse000749 1 27 1 2.2514 bmse000749 1 28 1 2.2349 bmse000749 1 29 1 2.2182 bmse000749 1 30 1 2.2076 bmse000749 1 31 1 2.1965 bmse000749 1 32 1 2.0408 bmse000749 1 33 1 2.0308 bmse000749 1 34 1 2.0254 bmse000749 1 35 1 2.0207 bmse000749 1 36 1 2.0151 bmse000749 1 37 1 2.0065 bmse000749 1 38 1 2.0011 bmse000749 1 39 1 1.9964 bmse000749 1 40 1 1.9912 bmse000749 1 41 1 1.9866 bmse000749 1 42 1 1.9815 bmse000749 1 43 1 1.9398 bmse000749 1 44 1 1.9335 bmse000749 1 45 1 1.9270 bmse000749 1 46 1 1.9164 bmse000749 1 47 1 1.9102 bmse000749 1 48 1 1.9031 bmse000749 1 49 1 1.8734 bmse000749 1 50 1 1.8669 bmse000749 1 51 1 1.8606 bmse000749 1 52 1 1.8411 bmse000749 1 53 1 1.8325 bmse000749 1 54 1 1.7950 bmse000749 1 55 1 1.7817 bmse000749 1 56 1 1.7761 bmse000749 1 57 1 1.7664 bmse000749 1 58 1 1.7584 bmse000749 1 59 1 1.7502 bmse000749 1 60 1 1.7409 bmse000749 1 61 1 1.7321 bmse000749 1 62 1 1.7129 bmse000749 1 63 1 1.6506 bmse000749 1 64 1 1.6422 bmse000749 1 65 1 1.6340 bmse000749 1 66 1 1.6270 bmse000749 1 67 1 1.6231 bmse000749 1 68 1 1.6144 bmse000749 1 69 1 1.6087 bmse000749 1 70 1 1.5883 bmse000749 1 71 1 1.5823 bmse000749 1 72 1 1.5775 bmse000749 1 73 1 1.5704 bmse000749 1 74 1 1.5537 bmse000749 1 75 1 1.5481 bmse000749 1 76 1 1.5408 bmse000749 1 77 1 1.5315 bmse000749 1 78 1 1.5276 bmse000749 1 79 1 1.5194 bmse000749 1 80 1 1.5108 bmse000749 1 81 1 1.4986 bmse000749 1 82 1 1.4892 bmse000749 1 83 1 1.4776 bmse000749 1 84 1 1.4665 bmse000749 1 85 1 1.4600 bmse000749 1 86 1 1.4526 bmse000749 1 87 1 1.4332 bmse000749 1 88 1 1.4262 bmse000749 1 89 1 1.3998 bmse000749 1 90 1 1.3924 bmse000749 1 91 1 1.3757 bmse000749 1 92 1 1.3677 bmse000749 1 93 1 1.3503 bmse000749 1 94 1 1.3414 bmse000749 1 95 1 1.3299 bmse000749 1 96 1 1.3183 bmse000749 1 97 1 1.3046 bmse000749 1 98 1 1.2934 bmse000749 1 99 1 1.2821 bmse000749 1 100 1 1.1919 bmse000749 1 101 1 1.1786 bmse000749 1 102 1 1.1710 bmse000749 1 103 1 1.1665 bmse000749 1 104 1 1.1575 bmse000749 1 105 1 1.1454 bmse000749 1 106 1 1.1321 bmse000749 1 107 1 1.1202 bmse000749 1 108 1 1.1141 bmse000749 1 109 1 1.0949 bmse000749 1 110 1 1.0870 bmse000749 1 111 1 1.0668 bmse000749 1 112 1 1.0583 bmse000749 1 113 1 1.0270 bmse000749 1 114 1 1.0079 bmse000749 1 115 1 0.9921 bmse000749 1 116 1 0.9831 bmse000749 1 117 1 0.9684 bmse000749 1 118 1 0.9588 bmse000749 1 119 1 0.6546 bmse000749 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 bmse000749 _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' 29761.9047619048 bmse000749 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 1 $software_1 bmse000749 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000749 2 2 bmse000749 2 3 bmse000749 2 4 bmse000749 2 5 bmse000749 2 6 bmse000749 2 7 bmse000749 2 8 bmse000749 2 9 bmse000749 2 10 bmse000749 2 11 bmse000749 2 12 bmse000749 2 13 bmse000749 2 14 bmse000749 2 15 bmse000749 2 16 bmse000749 2 17 bmse000749 2 18 bmse000749 2 19 bmse000749 2 20 bmse000749 2 21 bmse000749 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 1 210.32 bmse000749 2 2 1 140.77 bmse000749 2 3 1 121.26 bmse000749 2 4 1 71.64 bmse000749 2 5 1 69.43 bmse000749 2 6 1 59.19 bmse000749 2 7 1 56.93 bmse000749 2 8 1 49.86 bmse000749 2 9 1 44.74 bmse000749 2 10 1 42.15 bmse000749 2 11 1 38.52 bmse000749 2 12 1 37.2 bmse000749 2 13 1 36.49 bmse000749 2 14 1 31.83 bmse000749 2 15 1 31.73 bmse000749 2 16 1 31.53 bmse000749 2 17 1 24.58 bmse000749 2 18 1 22.91 bmse000749 2 19 1 20.96 bmse000749 2 20 1 19.39 bmse000749 2 21 1 13.35 bmse000749 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_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 210.32 1 1 1 1 C19 bmse000749 2 2 1 140.77 1 1 1 1 C13 bmse000749 2 3 1 121.26 1 1 1 1 C3 bmse000749 2 4 1 71.64 1 1 1 1 C14 bmse000749 2 5 1 69.43 1 1 1 1 C12 bmse000749 2 6 1 59.19 1 1 1 1 C18 bmse000749 2 7 1 56.93 1 1 1 1 C16 bmse000749 2 8 1 49.86 1 1 1 1 C15 bmse000749 2 8 1 49.86 1 1 1 1 C17 bmse000749 2 9 1 44.74 1 1 1 1 C20 bmse000749 2 10 1 42.15 1 1 1 1 C10 bmse000749 2 10 1 42.15 1 1 1 1 C8 bmse000749 2 10 1 42.15 1 1 1 1 C5 bmse000749 2 10 1 42.15 1 1 1 1 C6 bmse000749 2 10 1 42.15 1 1 1 1 C4 bmse000749 2 10 1 42.15 1 1 1 1 C9 bmse000749 2 10 1 42.15 1 1 1 1 C11 bmse000749 2 10 1 42.15 1 1 1 1 C7 bmse000749 2 11 1 38.52 1 1 1 1 C10 bmse000749 2 11 1 38.52 1 1 1 1 C8 bmse000749 2 11 1 38.52 1 1 1 1 C5 bmse000749 2 11 1 38.52 1 1 1 1 C6 bmse000749 2 11 1 38.52 1 1 1 1 C4 bmse000749 2 11 1 38.52 1 1 1 1 C9 bmse000749 2 11 1 38.52 1 1 1 1 C11 bmse000749 2 11 1 38.52 1 1 1 1 C7 bmse000749 2 12 1 37.2 1 1 1 1 C10 bmse000749 2 12 1 37.2 1 1 1 1 C8 bmse000749 2 12 1 37.2 1 1 1 1 C5 bmse000749 2 12 1 37.2 1 1 1 1 C6 bmse000749 2 12 1 37.2 1 1 1 1 C4 bmse000749 2 12 1 37.2 1 1 1 1 C9 bmse000749 2 12 1 37.2 1 1 1 1 C11 bmse000749 2 12 1 37.2 1 1 1 1 C7 bmse000749 2 13 1 36.49 1 1 1 1 C21 bmse000749 2 14 1 31.83 1 1 1 1 C15 bmse000749 2 14 1 31.83 1 1 1 1 C17 bmse000749 2 15 1 31.73 1 1 1 1 C10 bmse000749 2 15 1 31.73 1 1 1 1 C8 bmse000749 2 15 1 31.73 1 1 1 1 C5 bmse000749 2 15 1 31.73 1 1 1 1 C6 bmse000749 2 15 1 31.73 1 1 1 1 C4 bmse000749 2 15 1 31.73 1 1 1 1 C9 bmse000749 2 15 1 31.73 1 1 1 1 C11 bmse000749 2 15 1 31.73 1 1 1 1 C7 bmse000749 2 16 1 31.53 1 1 1 1 C10 bmse000749 2 16 1 31.53 1 1 1 1 C8 bmse000749 2 16 1 31.53 1 1 1 1 C5 bmse000749 2 16 1 31.53 1 1 1 1 C6 bmse000749 2 16 1 31.53 1 1 1 1 C4 bmse000749 2 16 1 31.53 1 1 1 1 C9 bmse000749 2 16 1 31.53 1 1 1 1 C11 bmse000749 2 16 1 31.53 1 1 1 1 C7 bmse000749 2 17 1 24.58 1 1 1 1 C10 bmse000749 2 17 1 24.58 1 1 1 1 C8 bmse000749 2 17 1 24.58 1 1 1 1 C5 bmse000749 2 17 1 24.58 1 1 1 1 C6 bmse000749 2 17 1 24.58 1 1 1 1 C4 bmse000749 2 17 1 24.58 1 1 1 1 C9 bmse000749 2 17 1 24.58 1 1 1 1 C11 bmse000749 2 17 1 24.58 1 1 1 1 C7 bmse000749 2 18 1 22.91 1 1 1 1 C10 bmse000749 2 18 1 22.91 1 1 1 1 C8 bmse000749 2 18 1 22.91 1 1 1 1 C5 bmse000749 2 18 1 22.91 1 1 1 1 C6 bmse000749 2 18 1 22.91 1 1 1 1 C4 bmse000749 2 18 1 22.91 1 1 1 1 C9 bmse000749 2 18 1 22.91 1 1 1 1 C11 bmse000749 2 18 1 22.91 1 1 1 1 C7 bmse000749 2 19 1 20.96 1 1 1 1 C10 bmse000749 2 19 1 20.96 1 1 1 1 C8 bmse000749 2 19 1 20.96 1 1 1 1 C5 bmse000749 2 19 1 20.96 1 1 1 1 C6 bmse000749 2 19 1 20.96 1 1 1 1 C4 bmse000749 2 19 1 20.96 1 1 1 1 C9 bmse000749 2 19 1 20.96 1 1 1 1 C11 bmse000749 2 19 1 20.96 1 1 1 1 C7 bmse000749 2 20 1 19.39 1 1 1 1 C1 bmse000749 2 21 1 13.35 1 1 1 1 C2 bmse000749 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000749 2 2 bmse000749 2 3 bmse000749 2 4 bmse000749 2 5 bmse000749 2 6 bmse000749 2 7 bmse000749 2 8 bmse000749 2 9 bmse000749 2 10 bmse000749 2 11 bmse000749 2 12 bmse000749 2 13 bmse000749 2 14 bmse000749 2 15 bmse000749 2 16 bmse000749 2 17 bmse000749 2 18 bmse000749 2 19 bmse000749 2 20 bmse000749 2 21 bmse000749 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 1.92 Height bmse000749 2 2 1.98 Height bmse000749 2 3 3.27 Height bmse000749 2 4 3.55 Height bmse000749 2 5 3.53 Height bmse000749 2 6 3.77 Height bmse000749 2 7 3.59 Height bmse000749 2 8 3.54 Height bmse000749 2 9 2.83 Height bmse000749 2 10 3.59 Height bmse000749 2 11 3.50 Height bmse000749 2 12 3.63 Height bmse000749 2 13 2.89 Height bmse000749 2 14 3.67 Height bmse000749 2 15 3.49 Height bmse000749 2 16 3.53 Height bmse000749 2 17 3.46 Height bmse000749 2 18 3.66 Height bmse000749 2 19 3.43 Height bmse000749 2 20 3.85 Height bmse000749 2 21 3.92 Height bmse000749 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 1 210.3242 bmse000749 2 2 1 140.7657 bmse000749 2 3 1 121.2552 bmse000749 2 4 1 71.6347 bmse000749 2 5 1 69.4281 bmse000749 2 6 1 59.1918 bmse000749 2 7 1 56.9257 bmse000749 2 8 1 49.8594 bmse000749 2 9 1 44.7369 bmse000749 2 10 1 42.1511 bmse000749 2 11 1 38.5224 bmse000749 2 12 1 37.2018 bmse000749 2 13 1 36.4922 bmse000749 2 14 1 31.8298 bmse000749 2 15 1 31.7295 bmse000749 2 16 1 31.5275 bmse000749 2 17 1 24.5824 bmse000749 2 18 1 22.9140 bmse000749 2 19 1 20.9592 bmse000749 2 20 1 19.3868 bmse000749 2 21 1 13.3455 bmse000749 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 bmse000749 _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' 29761.9047619048 bmse000749 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 1 $software_1 bmse000749 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000749 3 2 bmse000749 3 3 bmse000749 3 4 bmse000749 3 5 bmse000749 3 6 bmse000749 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 1 121.25 bmse000749 3 2 1 71.63 bmse000749 3 3 1 59.19 bmse000749 3 4 1 56.92 bmse000749 3 5 1 49.86 bmse000749 3 6 1 31.83 bmse000749 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_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 121.25 1 1 1 1 C3 bmse000749 3 2 1 71.63 1 1 1 1 C14 bmse000749 3 3 1 59.19 1 1 1 1 C18 bmse000749 3 4 1 56.92 1 1 1 1 C16 bmse000749 3 5 1 49.86 1 1 1 1 C15 bmse000749 3 5 1 49.86 1 1 1 1 C17 bmse000749 3 6 1 31.83 1 1 1 1 C15 bmse000749 3 6 1 31.83 1 1 1 1 C17 bmse000749 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 bmse000749 _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' 29761.9047619048 bmse000749 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 1 $software_1 bmse000749 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000749 4 2 bmse000749 4 3 bmse000749 4 4 bmse000749 4 5 bmse000749 4 6 bmse000749 4 7 bmse000749 4 8 bmse000749 4 9 bmse000749 4 10 bmse000749 4 11 bmse000749 4 12 bmse000749 4 13 bmse000749 4 14 bmse000749 4 15 bmse000749 4 16 bmse000749 4 17 bmse000749 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 1 121.25 positive bmse000749 4 2 1 71.63 positive bmse000749 4 3 1 69.43 negative bmse000749 4 4 1 59.19 positive bmse000749 4 5 1 56.92 positive bmse000749 4 6 1 49.86 positive bmse000749 4 7 1 42.15 negative bmse000749 4 8 1 38.52 negative bmse000749 4 9 1 37.2 negative bmse000749 4 10 1 31.83 positive bmse000749 4 11 1 31.73 negative bmse000749 4 12 1 31.53 negative bmse000749 4 13 1 24.58 negative bmse000749 4 14 1 22.91 negative bmse000749 4 15 1 20.96 negative bmse000749 4 16 1 19.39 positive bmse000749 4 17 1 13.34 positive bmse000749 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_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 121.25 1 1 1 1 C3 bmse000749 4 2 1 71.63 1 1 1 1 C14 bmse000749 4 3 1 69.43 1 1 1 1 C12 bmse000749 4 4 1 59.19 1 1 1 1 C18 bmse000749 4 5 1 56.92 1 1 1 1 C16 bmse000749 4 6 1 49.86 1 1 1 1 C15 bmse000749 4 6 1 49.86 1 1 1 1 C17 bmse000749 4 7 1 42.15 1 1 1 1 C10 bmse000749 4 7 1 42.15 1 1 1 1 C8 bmse000749 4 7 1 42.15 1 1 1 1 C5 bmse000749 4 7 1 42.15 1 1 1 1 C6 bmse000749 4 7 1 42.15 1 1 1 1 C4 bmse000749 4 7 1 42.15 1 1 1 1 C9 bmse000749 4 7 1 42.15 1 1 1 1 C11 bmse000749 4 7 1 42.15 1 1 1 1 C7 bmse000749 4 8 1 38.52 1 1 1 1 C10 bmse000749 4 8 1 38.52 1 1 1 1 C8 bmse000749 4 8 1 38.52 1 1 1 1 C5 bmse000749 4 8 1 38.52 1 1 1 1 C6 bmse000749 4 8 1 38.52 1 1 1 1 C4 bmse000749 4 8 1 38.52 1 1 1 1 C9 bmse000749 4 8 1 38.52 1 1 1 1 C11 bmse000749 4 8 1 38.52 1 1 1 1 C7 bmse000749 4 9 1 37.2 1 1 1 1 C10 bmse000749 4 9 1 37.2 1 1 1 1 C8 bmse000749 4 9 1 37.2 1 1 1 1 C5 bmse000749 4 9 1 37.2 1 1 1 1 C6 bmse000749 4 9 1 37.2 1 1 1 1 C4 bmse000749 4 9 1 37.2 1 1 1 1 C9 bmse000749 4 9 1 37.2 1 1 1 1 C11 bmse000749 4 9 1 37.2 1 1 1 1 C7 bmse000749 4 10 1 31.83 1 1 1 1 C15 bmse000749 4 10 1 31.83 1 1 1 1 C17 bmse000749 4 11 1 31.73 1 1 1 1 C10 bmse000749 4 11 1 31.73 1 1 1 1 C8 bmse000749 4 11 1 31.73 1 1 1 1 C5 bmse000749 4 11 1 31.73 1 1 1 1 C6 bmse000749 4 11 1 31.73 1 1 1 1 C4 bmse000749 4 11 1 31.73 1 1 1 1 C9 bmse000749 4 11 1 31.73 1 1 1 1 C11 bmse000749 4 11 1 31.73 1 1 1 1 C7 bmse000749 4 12 1 31.53 1 1 1 1 C10 bmse000749 4 12 1 31.53 1 1 1 1 C8 bmse000749 4 12 1 31.53 1 1 1 1 C5 bmse000749 4 12 1 31.53 1 1 1 1 C6 bmse000749 4 12 1 31.53 1 1 1 1 C4 bmse000749 4 12 1 31.53 1 1 1 1 C9 bmse000749 4 12 1 31.53 1 1 1 1 C11 bmse000749 4 12 1 31.53 1 1 1 1 C7 bmse000749 4 13 1 24.58 1 1 1 1 C10 bmse000749 4 13 1 24.58 1 1 1 1 C8 bmse000749 4 13 1 24.58 1 1 1 1 C5 bmse000749 4 13 1 24.58 1 1 1 1 C6 bmse000749 4 13 1 24.58 1 1 1 1 C4 bmse000749 4 13 1 24.58 1 1 1 1 C9 bmse000749 4 13 1 24.58 1 1 1 1 C11 bmse000749 4 13 1 24.58 1 1 1 1 C7 bmse000749 4 14 1 22.91 1 1 1 1 C10 bmse000749 4 14 1 22.91 1 1 1 1 C8 bmse000749 4 14 1 22.91 1 1 1 1 C5 bmse000749 4 14 1 22.91 1 1 1 1 C6 bmse000749 4 14 1 22.91 1 1 1 1 C4 bmse000749 4 14 1 22.91 1 1 1 1 C9 bmse000749 4 14 1 22.91 1 1 1 1 C11 bmse000749 4 14 1 22.91 1 1 1 1 C7 bmse000749 4 15 1 20.96 1 1 1 1 C10 bmse000749 4 15 1 20.96 1 1 1 1 C8 bmse000749 4 15 1 20.96 1 1 1 1 C5 bmse000749 4 15 1 20.96 1 1 1 1 C6 bmse000749 4 15 1 20.96 1 1 1 1 C4 bmse000749 4 15 1 20.96 1 1 1 1 C9 bmse000749 4 15 1 20.96 1 1 1 1 C11 bmse000749 4 15 1 20.96 1 1 1 1 C7 bmse000749 4 16 1 19.39 1 1 1 1 C1 bmse000749 4 17 1 13.34 1 1 1 1 C2 bmse000749 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000749 _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' 6493.50649350649 bmse000749 5 2 C 13 'Full C' 18854.049891114 bmse000749 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 bmse000749 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000749 5 2 bmse000749 5 3 bmse000749 5 4 bmse000749 5 5 bmse000749 5 6 bmse000749 5 7 bmse000749 5 8 bmse000749 5 9 bmse000749 5 10 bmse000749 5 11 bmse000749 5 12 bmse000749 5 13 bmse000749 5 14 bmse000749 5 15 bmse000749 5 16 bmse000749 5 17 bmse000749 5 18 bmse000749 5 19 bmse000749 5 20 bmse000749 5 21 bmse000749 5 22 bmse000749 5 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 5.35 1JCH bmse000749 5 1 2 121.2 1JCH bmse000749 5 2 1 3.53 1JCH bmse000749 5 2 2 71.6 1JCH bmse000749 5 3 1 4.2 1JCH bmse000749 5 3 2 69.43 1JCH bmse000749 5 4 1 2.46 1JCH bmse000749 5 4 2 59.2 1JCH bmse000749 5 5 1 1.16 1JCH bmse000749 5 5 2 56.93 1JCH bmse000749 5 6 1 0.99 1JCH bmse000749 5 6 2 49.83 1JCH bmse000749 5 7 1 2.29 1JCH bmse000749 5 7 2 42.21 1JCH bmse000749 5 8 1 1.93 1JCH bmse000749 5 8 2 38.5 1JCH bmse000749 5 9 1 1.38 1JCH bmse000749 5 9 2 38.57 1JCH bmse000749 5 10 1 1.85 1JCH bmse000749 5 10 2 37.33 1JCH bmse000749 5 11 1 1.08 1JCH bmse000749 5 11 2 37.26 1JCH bmse000749 5 12 1 2.02 1JCH bmse000749 5 12 2 31.8 1JCH bmse000749 5 13 1 1.85 1JCH bmse000749 5 13 2 31.51 1JCH bmse000749 5 14 1 1.51 1JCH bmse000749 5 14 2 31.65 1JCH bmse000749 5 15 1 1.75 1JCH bmse000749 5 15 2 24.67 1JCH bmse000749 5 16 1 1.31 1JCH bmse000749 5 16 2 24.67 1JCH bmse000749 5 17 1 2.22 1JCH bmse000749 5 17 2 23 1JCH bmse000749 5 18 1 1.75 1JCH bmse000749 5 18 2 22.85 1JCH bmse000749 5 19 1 1.62 1JCH bmse000749 5 19 2 20.96 1JCH bmse000749 5 20 1 1.47 1JCH bmse000749 5 20 2 20.96 1JCH bmse000749 5 21 1 1.01 1JCH bmse000749 5 21 2 19.36 1JCH bmse000749 5 22 1 0.65 1JCH bmse000749 5 22 2 13.42 1JCH bmse000749 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_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.35 1 1 1 1 H31 bmse000749 5 1 2 121.2 1 1 1 1 C3 bmse000749 5 2 1 3.53 1 1 1 1 H50 bmse000749 5 2 2 71.6 1 1 1 1 C14 bmse000749 5 3 1 4.2 1 1 1 1 H48 bmse000749 5 3 1 4.2 1 1 1 1 H49 bmse000749 5 3 2 69.43 1 1 1 1 C12 bmse000749 5 4 1 2.46 1 1 1 1 H54 bmse000749 5 4 2 59.2 1 1 1 1 C18 bmse000749 5 5 1 1.16 1 1 1 1 H52 bmse000749 5 5 2 56.93 1 1 1 1 C16 bmse000749 5 6 1 0.99 1 1 1 1 H51 bmse000749 5 6 1 0.99 1 1 1 1 H53 bmse000749 5 6 2 49.83 1 1 1 1 C15 bmse000749 5 6 2 49.83 1 1 1 1 C17 bmse000749 5 7 1 2.29 1 1 1 1 H44 bmse000749 5 7 1 2.29 1 1 1 1 H45 bmse000749 5 7 1 2.29 1 1 1 1 H40 bmse000749 5 7 1 2.29 1 1 1 1 H41 bmse000749 5 7 1 2.29 1 1 1 1 H34 bmse000749 5 7 1 2.29 1 1 1 1 H35 bmse000749 5 7 1 2.29 1 1 1 1 H36 bmse000749 5 7 1 2.29 1 1 1 1 H37 bmse000749 5 7 1 2.29 1 1 1 1 H32 bmse000749 5 7 1 2.29 1 1 1 1 H33 bmse000749 5 7 1 2.29 1 1 1 1 H42 bmse000749 5 7 1 2.29 1 1 1 1 H43 bmse000749 5 7 1 2.29 1 1 1 1 H46 bmse000749 5 7 1 2.29 1 1 1 1 H47 bmse000749 5 7 1 2.29 1 1 1 1 H38 bmse000749 5 7 1 2.29 1 1 1 1 H39 bmse000749 5 7 2 42.21 1 1 1 1 C10 bmse000749 5 7 2 42.21 1 1 1 1 C8 bmse000749 5 7 2 42.21 1 1 1 1 C5 bmse000749 5 7 2 42.21 1 1 1 1 C6 bmse000749 5 7 2 42.21 1 1 1 1 C4 bmse000749 5 7 2 42.21 1 1 1 1 C9 bmse000749 5 7 2 42.21 1 1 1 1 C11 bmse000749 5 7 2 42.21 1 1 1 1 C7 bmse000749 5 8 1 1.93 1 1 1 1 H44 bmse000749 5 8 1 1.93 1 1 1 1 H45 bmse000749 5 8 1 1.93 1 1 1 1 H40 bmse000749 5 8 1 1.93 1 1 1 1 H41 bmse000749 5 8 1 1.93 1 1 1 1 H34 bmse000749 5 8 1 1.93 1 1 1 1 H35 bmse000749 5 8 1 1.93 1 1 1 1 H36 bmse000749 5 8 1 1.93 1 1 1 1 H37 bmse000749 5 8 1 1.93 1 1 1 1 H32 bmse000749 5 8 1 1.93 1 1 1 1 H33 bmse000749 5 8 1 1.93 1 1 1 1 H42 bmse000749 5 8 1 1.93 1 1 1 1 H43 bmse000749 5 8 1 1.93 1 1 1 1 H46 bmse000749 5 8 1 1.93 1 1 1 1 H47 bmse000749 5 8 1 1.93 1 1 1 1 H38 bmse000749 5 8 1 1.93 1 1 1 1 H39 bmse000749 5 8 2 38.5 1 1 1 1 C10 bmse000749 5 8 2 38.5 1 1 1 1 C8 bmse000749 5 8 2 38.5 1 1 1 1 C5 bmse000749 5 8 2 38.5 1 1 1 1 C6 bmse000749 5 8 2 38.5 1 1 1 1 C4 bmse000749 5 8 2 38.5 1 1 1 1 C9 bmse000749 5 8 2 38.5 1 1 1 1 C11 bmse000749 5 8 2 38.5 1 1 1 1 C7 bmse000749 5 9 1 1.38 1 1 1 1 H44 bmse000749 5 9 1 1.38 1 1 1 1 H45 bmse000749 5 9 1 1.38 1 1 1 1 H40 bmse000749 5 9 1 1.38 1 1 1 1 H41 bmse000749 5 9 1 1.38 1 1 1 1 H34 bmse000749 5 9 1 1.38 1 1 1 1 H35 bmse000749 5 9 1 1.38 1 1 1 1 H36 bmse000749 5 9 1 1.38 1 1 1 1 H37 bmse000749 5 9 1 1.38 1 1 1 1 H32 bmse000749 5 9 1 1.38 1 1 1 1 H33 bmse000749 5 9 1 1.38 1 1 1 1 H42 bmse000749 5 9 1 1.38 1 1 1 1 H43 bmse000749 5 9 1 1.38 1 1 1 1 H46 bmse000749 5 9 1 1.38 1 1 1 1 H47 bmse000749 5 9 1 1.38 1 1 1 1 H38 bmse000749 5 9 1 1.38 1 1 1 1 H39 bmse000749 5 9 2 38.57 1 1 1 1 C10 bmse000749 5 9 2 38.57 1 1 1 1 C8 bmse000749 5 9 2 38.57 1 1 1 1 C5 bmse000749 5 9 2 38.57 1 1 1 1 C6 bmse000749 5 9 2 38.57 1 1 1 1 C4 bmse000749 5 9 2 38.57 1 1 1 1 C9 bmse000749 5 9 2 38.57 1 1 1 1 C11 bmse000749 5 9 2 38.57 1 1 1 1 C7 bmse000749 5 10 1 1.85 1 1 1 1 H44 bmse000749 5 10 1 1.85 1 1 1 1 H45 bmse000749 5 10 1 1.85 1 1 1 1 H40 bmse000749 5 10 1 1.85 1 1 1 1 H41 bmse000749 5 10 1 1.85 1 1 1 1 H34 bmse000749 5 10 1 1.85 1 1 1 1 H35 bmse000749 5 10 1 1.85 1 1 1 1 H36 bmse000749 5 10 1 1.85 1 1 1 1 H37 bmse000749 5 10 1 1.85 1 1 1 1 H32 bmse000749 5 10 1 1.85 1 1 1 1 H33 bmse000749 5 10 1 1.85 1 1 1 1 H42 bmse000749 5 10 1 1.85 1 1 1 1 H43 bmse000749 5 10 1 1.85 1 1 1 1 H46 bmse000749 5 10 1 1.85 1 1 1 1 H47 bmse000749 5 10 1 1.85 1 1 1 1 H38 bmse000749 5 10 1 1.85 1 1 1 1 H39 bmse000749 5 10 2 37.33 1 1 1 1 C10 bmse000749 5 10 2 37.33 1 1 1 1 C8 bmse000749 5 10 2 37.33 1 1 1 1 C5 bmse000749 5 10 2 37.33 1 1 1 1 C6 bmse000749 5 10 2 37.33 1 1 1 1 C4 bmse000749 5 10 2 37.33 1 1 1 1 C9 bmse000749 5 10 2 37.33 1 1 1 1 C11 bmse000749 5 10 2 37.33 1 1 1 1 C7 bmse000749 5 11 1 1.08 1 1 1 1 H44 bmse000749 5 11 1 1.08 1 1 1 1 H45 bmse000749 5 11 1 1.08 1 1 1 1 H40 bmse000749 5 11 1 1.08 1 1 1 1 H41 bmse000749 5 11 1 1.08 1 1 1 1 H34 bmse000749 5 11 1 1.08 1 1 1 1 H35 bmse000749 5 11 1 1.08 1 1 1 1 H36 bmse000749 5 11 1 1.08 1 1 1 1 H37 bmse000749 5 11 1 1.08 1 1 1 1 H32 bmse000749 5 11 1 1.08 1 1 1 1 H33 bmse000749 5 11 1 1.08 1 1 1 1 H42 bmse000749 5 11 1 1.08 1 1 1 1 H43 bmse000749 5 11 1 1.08 1 1 1 1 H46 bmse000749 5 11 1 1.08 1 1 1 1 H47 bmse000749 5 11 1 1.08 1 1 1 1 H38 bmse000749 5 11 1 1.08 1 1 1 1 H39 bmse000749 5 11 2 37.26 1 1 1 1 C10 bmse000749 5 11 2 37.26 1 1 1 1 C8 bmse000749 5 11 2 37.26 1 1 1 1 C5 bmse000749 5 11 2 37.26 1 1 1 1 C6 bmse000749 5 11 2 37.26 1 1 1 1 C4 bmse000749 5 11 2 37.26 1 1 1 1 C9 bmse000749 5 11 2 37.26 1 1 1 1 C11 bmse000749 5 11 2 37.26 1 1 1 1 C7 bmse000749 5 12 1 2.02 1 1 1 1 H51 bmse000749 5 12 1 2.02 1 1 1 1 H53 bmse000749 5 12 1 2.02 1 1 1 1 H44 bmse000749 5 12 1 2.02 1 1 1 1 H45 bmse000749 5 12 1 2.02 1 1 1 1 H40 bmse000749 5 12 1 2.02 1 1 1 1 H41 bmse000749 5 12 1 2.02 1 1 1 1 H34 bmse000749 5 12 1 2.02 1 1 1 1 H35 bmse000749 5 12 1 2.02 1 1 1 1 H36 bmse000749 5 12 1 2.02 1 1 1 1 H37 bmse000749 5 12 1 2.02 1 1 1 1 H32 bmse000749 5 12 1 2.02 1 1 1 1 H33 bmse000749 5 12 1 2.02 1 1 1 1 H42 bmse000749 5 12 1 2.02 1 1 1 1 H43 bmse000749 5 12 1 2.02 1 1 1 1 H46 bmse000749 5 12 1 2.02 1 1 1 1 H47 bmse000749 5 12 1 2.02 1 1 1 1 H38 bmse000749 5 12 1 2.02 1 1 1 1 H39 bmse000749 5 12 2 31.8 1 1 1 1 C10 bmse000749 5 12 2 31.8 1 1 1 1 C8 bmse000749 5 12 2 31.8 1 1 1 1 C5 bmse000749 5 12 2 31.8 1 1 1 1 C6 bmse000749 5 12 2 31.8 1 1 1 1 C4 bmse000749 5 12 2 31.8 1 1 1 1 C9 bmse000749 5 12 2 31.8 1 1 1 1 C11 bmse000749 5 12 2 31.8 1 1 1 1 C7 bmse000749 5 12 2 31.8 1 1 1 1 C15 bmse000749 5 12 2 31.8 1 1 1 1 C17 bmse000749 5 13 1 1.85 1 1 1 1 H51 bmse000749 5 13 1 1.85 1 1 1 1 H53 bmse000749 5 13 1 1.85 1 1 1 1 H44 bmse000749 5 13 1 1.85 1 1 1 1 H45 bmse000749 5 13 1 1.85 1 1 1 1 H40 bmse000749 5 13 1 1.85 1 1 1 1 H41 bmse000749 5 13 1 1.85 1 1 1 1 H34 bmse000749 5 13 1 1.85 1 1 1 1 H35 bmse000749 5 13 1 1.85 1 1 1 1 H36 bmse000749 5 13 1 1.85 1 1 1 1 H37 bmse000749 5 13 1 1.85 1 1 1 1 H32 bmse000749 5 13 1 1.85 1 1 1 1 H33 bmse000749 5 13 1 1.85 1 1 1 1 H42 bmse000749 5 13 1 1.85 1 1 1 1 H43 bmse000749 5 13 1 1.85 1 1 1 1 H46 bmse000749 5 13 1 1.85 1 1 1 1 H47 bmse000749 5 13 1 1.85 1 1 1 1 H38 bmse000749 5 13 1 1.85 1 1 1 1 H39 bmse000749 5 13 2 31.51 1 1 1 1 C10 bmse000749 5 13 2 31.51 1 1 1 1 C8 bmse000749 5 13 2 31.51 1 1 1 1 C5 bmse000749 5 13 2 31.51 1 1 1 1 C6 bmse000749 5 13 2 31.51 1 1 1 1 C4 bmse000749 5 13 2 31.51 1 1 1 1 C9 bmse000749 5 13 2 31.51 1 1 1 1 C11 bmse000749 5 13 2 31.51 1 1 1 1 C7 bmse000749 5 13 2 31.51 1 1 1 1 C15 bmse000749 5 13 2 31.51 1 1 1 1 C17 bmse000749 5 14 1 1.51 1 1 1 1 H51 bmse000749 5 14 1 1.51 1 1 1 1 H53 bmse000749 5 14 1 1.51 1 1 1 1 H44 bmse000749 5 14 1 1.51 1 1 1 1 H45 bmse000749 5 14 1 1.51 1 1 1 1 H40 bmse000749 5 14 1 1.51 1 1 1 1 H41 bmse000749 5 14 1 1.51 1 1 1 1 H34 bmse000749 5 14 1 1.51 1 1 1 1 H35 bmse000749 5 14 1 1.51 1 1 1 1 H36 bmse000749 5 14 1 1.51 1 1 1 1 H37 bmse000749 5 14 1 1.51 1 1 1 1 H32 bmse000749 5 14 1 1.51 1 1 1 1 H33 bmse000749 5 14 1 1.51 1 1 1 1 H42 bmse000749 5 14 1 1.51 1 1 1 1 H43 bmse000749 5 14 1 1.51 1 1 1 1 H46 bmse000749 5 14 1 1.51 1 1 1 1 H47 bmse000749 5 14 1 1.51 1 1 1 1 H38 bmse000749 5 14 1 1.51 1 1 1 1 H39 bmse000749 5 14 2 31.65 1 1 1 1 C10 bmse000749 5 14 2 31.65 1 1 1 1 C8 bmse000749 5 14 2 31.65 1 1 1 1 C5 bmse000749 5 14 2 31.65 1 1 1 1 C6 bmse000749 5 14 2 31.65 1 1 1 1 C4 bmse000749 5 14 2 31.65 1 1 1 1 C9 bmse000749 5 14 2 31.65 1 1 1 1 C11 bmse000749 5 14 2 31.65 1 1 1 1 C7 bmse000749 5 14 2 31.65 1 1 1 1 C15 bmse000749 5 14 2 31.65 1 1 1 1 C17 bmse000749 5 15 1 1.75 1 1 1 1 H44 bmse000749 5 15 1 1.75 1 1 1 1 H45 bmse000749 5 15 1 1.75 1 1 1 1 H40 bmse000749 5 15 1 1.75 1 1 1 1 H41 bmse000749 5 15 1 1.75 1 1 1 1 H34 bmse000749 5 15 1 1.75 1 1 1 1 H35 bmse000749 5 15 1 1.75 1 1 1 1 H36 bmse000749 5 15 1 1.75 1 1 1 1 H37 bmse000749 5 15 1 1.75 1 1 1 1 H32 bmse000749 5 15 1 1.75 1 1 1 1 H33 bmse000749 5 15 1 1.75 1 1 1 1 H42 bmse000749 5 15 1 1.75 1 1 1 1 H43 bmse000749 5 15 1 1.75 1 1 1 1 H46 bmse000749 5 15 1 1.75 1 1 1 1 H47 bmse000749 5 15 1 1.75 1 1 1 1 H38 bmse000749 5 15 1 1.75 1 1 1 1 H39 bmse000749 5 15 2 24.67 1 1 1 1 C10 bmse000749 5 15 2 24.67 1 1 1 1 C8 bmse000749 5 15 2 24.67 1 1 1 1 C5 bmse000749 5 15 2 24.67 1 1 1 1 C6 bmse000749 5 15 2 24.67 1 1 1 1 C4 bmse000749 5 15 2 24.67 1 1 1 1 C9 bmse000749 5 15 2 24.67 1 1 1 1 C11 bmse000749 5 15 2 24.67 1 1 1 1 C7 bmse000749 5 16 1 1.31 1 1 1 1 H44 bmse000749 5 16 1 1.31 1 1 1 1 H45 bmse000749 5 16 1 1.31 1 1 1 1 H40 bmse000749 5 16 1 1.31 1 1 1 1 H41 bmse000749 5 16 1 1.31 1 1 1 1 H34 bmse000749 5 16 1 1.31 1 1 1 1 H35 bmse000749 5 16 1 1.31 1 1 1 1 H36 bmse000749 5 16 1 1.31 1 1 1 1 H37 bmse000749 5 16 1 1.31 1 1 1 1 H32 bmse000749 5 16 1 1.31 1 1 1 1 H33 bmse000749 5 16 1 1.31 1 1 1 1 H42 bmse000749 5 16 1 1.31 1 1 1 1 H43 bmse000749 5 16 1 1.31 1 1 1 1 H46 bmse000749 5 16 1 1.31 1 1 1 1 H47 bmse000749 5 16 1 1.31 1 1 1 1 H38 bmse000749 5 16 1 1.31 1 1 1 1 H39 bmse000749 5 16 2 24.67 1 1 1 1 C10 bmse000749 5 16 2 24.67 1 1 1 1 C8 bmse000749 5 16 2 24.67 1 1 1 1 C5 bmse000749 5 16 2 24.67 1 1 1 1 C6 bmse000749 5 16 2 24.67 1 1 1 1 C4 bmse000749 5 16 2 24.67 1 1 1 1 C9 bmse000749 5 16 2 24.67 1 1 1 1 C11 bmse000749 5 16 2 24.67 1 1 1 1 C7 bmse000749 5 17 1 2.22 1 1 1 1 H44 bmse000749 5 17 1 2.22 1 1 1 1 H45 bmse000749 5 17 1 2.22 1 1 1 1 H40 bmse000749 5 17 1 2.22 1 1 1 1 H41 bmse000749 5 17 1 2.22 1 1 1 1 H34 bmse000749 5 17 1 2.22 1 1 1 1 H35 bmse000749 5 17 1 2.22 1 1 1 1 H36 bmse000749 5 17 1 2.22 1 1 1 1 H37 bmse000749 5 17 1 2.22 1 1 1 1 H32 bmse000749 5 17 1 2.22 1 1 1 1 H33 bmse000749 5 17 1 2.22 1 1 1 1 H42 bmse000749 5 17 1 2.22 1 1 1 1 H43 bmse000749 5 17 1 2.22 1 1 1 1 H46 bmse000749 5 17 1 2.22 1 1 1 1 H47 bmse000749 5 17 1 2.22 1 1 1 1 H38 bmse000749 5 17 1 2.22 1 1 1 1 H39 bmse000749 5 17 2 23 1 1 1 1 C10 bmse000749 5 17 2 23 1 1 1 1 C8 bmse000749 5 17 2 23 1 1 1 1 C5 bmse000749 5 17 2 23 1 1 1 1 C6 bmse000749 5 17 2 23 1 1 1 1 C4 bmse000749 5 17 2 23 1 1 1 1 C9 bmse000749 5 17 2 23 1 1 1 1 C11 bmse000749 5 17 2 23 1 1 1 1 C7 bmse000749 5 18 1 1.75 1 1 1 1 H44 bmse000749 5 18 1 1.75 1 1 1 1 H45 bmse000749 5 18 1 1.75 1 1 1 1 H40 bmse000749 5 18 1 1.75 1 1 1 1 H41 bmse000749 5 18 1 1.75 1 1 1 1 H34 bmse000749 5 18 1 1.75 1 1 1 1 H35 bmse000749 5 18 1 1.75 1 1 1 1 H36 bmse000749 5 18 1 1.75 1 1 1 1 H37 bmse000749 5 18 1 1.75 1 1 1 1 H32 bmse000749 5 18 1 1.75 1 1 1 1 H33 bmse000749 5 18 1 1.75 1 1 1 1 H42 bmse000749 5 18 1 1.75 1 1 1 1 H43 bmse000749 5 18 1 1.75 1 1 1 1 H46 bmse000749 5 18 1 1.75 1 1 1 1 H47 bmse000749 5 18 1 1.75 1 1 1 1 H38 bmse000749 5 18 1 1.75 1 1 1 1 H39 bmse000749 5 18 2 22.85 1 1 1 1 C10 bmse000749 5 18 2 22.85 1 1 1 1 C8 bmse000749 5 18 2 22.85 1 1 1 1 C5 bmse000749 5 18 2 22.85 1 1 1 1 C6 bmse000749 5 18 2 22.85 1 1 1 1 C4 bmse000749 5 18 2 22.85 1 1 1 1 C9 bmse000749 5 18 2 22.85 1 1 1 1 C11 bmse000749 5 18 2 22.85 1 1 1 1 C7 bmse000749 5 19 1 1.62 1 1 1 1 H44 bmse000749 5 19 1 1.62 1 1 1 1 H45 bmse000749 5 19 1 1.62 1 1 1 1 H40 bmse000749 5 19 1 1.62 1 1 1 1 H41 bmse000749 5 19 1 1.62 1 1 1 1 H34 bmse000749 5 19 1 1.62 1 1 1 1 H35 bmse000749 5 19 1 1.62 1 1 1 1 H36 bmse000749 5 19 1 1.62 1 1 1 1 H37 bmse000749 5 19 1 1.62 1 1 1 1 H32 bmse000749 5 19 1 1.62 1 1 1 1 H33 bmse000749 5 19 1 1.62 1 1 1 1 H42 bmse000749 5 19 1 1.62 1 1 1 1 H43 bmse000749 5 19 1 1.62 1 1 1 1 H46 bmse000749 5 19 1 1.62 1 1 1 1 H47 bmse000749 5 19 1 1.62 1 1 1 1 H38 bmse000749 5 19 1 1.62 1 1 1 1 H39 bmse000749 5 19 2 20.96 1 1 1 1 C10 bmse000749 5 19 2 20.96 1 1 1 1 C8 bmse000749 5 19 2 20.96 1 1 1 1 C5 bmse000749 5 19 2 20.96 1 1 1 1 C6 bmse000749 5 19 2 20.96 1 1 1 1 C4 bmse000749 5 19 2 20.96 1 1 1 1 C9 bmse000749 5 19 2 20.96 1 1 1 1 C11 bmse000749 5 19 2 20.96 1 1 1 1 C7 bmse000749 5 20 1 1.47 1 1 1 1 H44 bmse000749 5 20 1 1.47 1 1 1 1 H45 bmse000749 5 20 1 1.47 1 1 1 1 H40 bmse000749 5 20 1 1.47 1 1 1 1 H41 bmse000749 5 20 1 1.47 1 1 1 1 H34 bmse000749 5 20 1 1.47 1 1 1 1 H35 bmse000749 5 20 1 1.47 1 1 1 1 H36 bmse000749 5 20 1 1.47 1 1 1 1 H37 bmse000749 5 20 1 1.47 1 1 1 1 H32 bmse000749 5 20 1 1.47 1 1 1 1 H33 bmse000749 5 20 1 1.47 1 1 1 1 H42 bmse000749 5 20 1 1.47 1 1 1 1 H43 bmse000749 5 20 1 1.47 1 1 1 1 H46 bmse000749 5 20 1 1.47 1 1 1 1 H47 bmse000749 5 20 1 1.47 1 1 1 1 H38 bmse000749 5 20 1 1.47 1 1 1 1 H39 bmse000749 5 20 2 20.96 1 1 1 1 C10 bmse000749 5 20 2 20.96 1 1 1 1 C8 bmse000749 5 20 2 20.96 1 1 1 1 C5 bmse000749 5 20 2 20.96 1 1 1 1 C6 bmse000749 5 20 2 20.96 1 1 1 1 C4 bmse000749 5 20 2 20.96 1 1 1 1 C9 bmse000749 5 20 2 20.96 1 1 1 1 C11 bmse000749 5 20 2 20.96 1 1 1 1 C7 bmse000749 5 21 1 1.01 1 1 1 1 H27 bmse000749 5 21 1 1.01 1 1 1 1 H26 bmse000749 5 21 1 1.01 1 1 1 1 H25 bmse000749 5 21 2 19.36 1 1 1 1 C1 bmse000749 5 22 1 0.65 1 1 1 1 H28 bmse000749 5 22 1 0.65 1 1 1 1 H30 bmse000749 5 22 1 0.65 1 1 1 1 H29 bmse000749 5 22 2 13.42 1 1 1 1 C2 bmse000749 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000749 _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' 6493.50649350649 bmse000749 6 2 C 13 'Full C' 29664.5950108848 bmse000749 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 bmse000749 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000749 6 2 bmse000749 6 3 bmse000749 6 4 bmse000749 6 5 bmse000749 6 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 0.66 LR bmse000749 6 1 2 59.14 LR bmse000749 6 2 1 0.66 LR bmse000749 6 2 2 56.94 LR bmse000749 6 3 1 1.01 LR bmse000749 6 3 2 140.77 LR bmse000749 6 4 1 4.2 LR bmse000749 6 4 2 210.33 LR bmse000749 6 5 1 2.46 LR bmse000749 6 5 2 210.33 LR bmse000749 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_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 0.66 1 1 1 1 H28 bmse000749 6 1 1 0.66 1 1 1 1 H30 bmse000749 6 1 1 0.66 1 1 1 1 H29 bmse000749 6 1 2 59.14 1 1 1 1 C18 bmse000749 6 2 1 0.66 1 1 1 1 H28 bmse000749 6 2 1 0.66 1 1 1 1 H30 bmse000749 6 2 1 0.66 1 1 1 1 H29 bmse000749 6 2 2 56.94 1 1 1 1 C16 bmse000749 6 3 1 1.01 1 1 1 1 H27 bmse000749 6 3 1 1.01 1 1 1 1 H26 bmse000749 6 3 1 1.01 1 1 1 1 H25 bmse000749 6 3 2 140.77 1 1 1 1 C13 bmse000749 6 4 1 4.2 1 1 1 1 H48 bmse000749 6 4 1 4.2 1 1 1 1 H49 bmse000749 6 4 2 210.33 1 1 1 1 C19 bmse000749 6 5 1 2.46 1 1 1 1 H54 bmse000749 6 5 2 210.33 1 1 1 1 C19 bmse000749 6 stop_ save_