data_bmse000735 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000735 _Entry.Title digoxigenin _Entry.Version_type update _Entry.Submission_date 2010-03-31 _Entry.Accession_date 2010-03-31 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-03-31 _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.BMRB_internal_directory_name digoxigenin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000735 2 Mark Anderson E. bmse000735 3 John Markley L. bmse000735 4 Ravi Rapolu ? bmse000735 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 bmse000735 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000735 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 113 bmse000735 '1H chemical shifts' 126 bmse000735 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 . . 2010-03-31 2010-03-31 original BMRB 'Original spectra from MMC' bmse000735 2 . . 2010-10-08 2010-03-31 update BMRB 'Removed empty loops for database compliance' bmse000735 3 . . 2010-10-20 2010-03-31 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000735 4 . . 2010-11-16 2010-03-31 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000735 5 . . 2010-11-30 2010-03-31 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000735 6 . . 2011-01-20 2010-03-31 update BMRB 'Updated chem_comp and atom nomenclature to eliminate ions, hydrates, etc.' bmse000735 7 . . 2011-04-04 2010-03-31 update BMRB 'Added Provenance tag to chem_comp' bmse000735 8 . . 2011-09-09 2010-03-31 update BMRB 'Brought up to date with latest Dictionary' bmse000735 9 . . 2011-12-14 2010-03-31 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000735 10 . . 2011-12-16 2010-03-31 update BMRB 'Standardized solvent' bmse000735 11 . . 2012-07-24 2010-03-31 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000735 12 . . 2012-09-13 2010-03-31 update BMRB 'Added PubChem SID 111677866 to database loop' bmse000735 13 . . 2012-10-17 2010-03-31 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000735 14 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000735 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000735 _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. bmse000735 1 2 T. Barrett T. ? bmse000735 1 3 D. Benson D. A. bmse000735 1 4 S. Bryant S. H. bmse000735 1 5 K. Canese K. ? bmse000735 1 6 V. Chetvenin V. ? bmse000735 1 7 D. Church D. M. bmse000735 1 8 M. DiCuccio M. ? bmse000735 1 9 R. Edgar R. ? bmse000735 1 10 S. Federhen S. ? bmse000735 1 11 L. Geer L. Y. bmse000735 1 12 W. Helmberg W. ? bmse000735 1 13 Y. Kapustin Y. ? bmse000735 1 14 D. Kenton D. L. bmse000735 1 15 O. Khovayko O. ? bmse000735 1 16 D. Lipman D. J. bmse000735 1 17 T. Madden T. L. bmse000735 1 18 D. Maglott D. R. bmse000735 1 19 J. Ostell J. ? bmse000735 1 20 K. Pruitt K. D. bmse000735 1 21 G. Schuler G. D. bmse000735 1 22 L. Schriml L. M. bmse000735 1 23 E. Sequeira E. ? bmse000735 1 24 S. Sherry S. T. bmse000735 1 25 K. Sirotkin K. ? bmse000735 1 26 A. Souvorov A. ? bmse000735 1 27 G. Starchenko G. ? bmse000735 1 28 T. Suzek T. O. bmse000735 1 29 R. Tatusov R. ? bmse000735 1 30 T. Tatusova T. A. bmse000735 1 31 L. Bagner L. ? bmse000735 1 32 E. Yaschenko E. ? bmse000735 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000735 _Assembly.ID 1 _Assembly.Name digoxigenin _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 digoxigenin 1 $digoxigenin yes native no no bmse000735 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_digoxigenin _Entity.Sf_category entity _Entity.Sf_framecode digoxigenin _Entity.Entry_ID bmse000735 _Entity.ID 1 _Entity.Name digoxigenin _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 bmse000735 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 bmse000735 _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 $digoxigenin n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000735 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 bmse000735 _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 $digoxigenin 'chemical synthesis' bmse000735 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 bmse000735 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name digoxigenin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000735 _Chem_comp.PDB_code DOG _Chem_comp.InChI_code ; InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 ; _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C23 H34 O5' _Chem_comp.Formula_weight 390.51306 _Chem_comp.Formula_mono_iso_wt_nat 390.2406242019 _Chem_comp.Formula_mono_iso_wt_13C 413.3177854713 _Chem_comp.Formula_mono_iso_wt_15N 390.2406242019 _Chem_comp.Formula_mono_iso_wt_13C_15N 413.3177854713 _Chem_comp.Image_file_name bmse000735.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000735.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 Digoxigenin synonym bmse000735 1 Lanadigigenin synonym bmse000735 1 5beta,20(22)-Cardenolide-3beta,12beta,14-triol synonym bmse000735 1 '3beta,12beta,14beta,21-Tetrahydroxy-20(22)-norcholenic acid lactone' synonym bmse000735 1 3beta,12beta,14-Trihydroxy-5beta,20(22)-cardenolide synonym bmse000735 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 ; 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one ; PUBCHEM_IUPAC_NAME bmse000735 1 ; 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000735 1 ; 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000735 1 ; 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one ; PUBCHEM_IUPAC_CAS_NAME bmse000735 1 ; 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3,12,14-tris(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000735 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O bmse000735 1 isomeric C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O bmse000735 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 O1 O 7.9288 -2.0254 1 bmse000735 1 O2 O 7.0628 1.4746 2 bmse000735 1 O3 O 2.5357 -3.0778 3 bmse000735 1 O4 O 9.1885 2.8479 4 bmse000735 1 O5 O 10.9491 3.1236 5 bmse000735 1 C6 C 7.9288 -1.0254 6 bmse000735 1 C7 C 7.0628 -1.5254 7 bmse000735 1 C8 C 7.9288 -0.0254 8 bmse000735 1 C9 C 6.1968 -1.0254 9 bmse000735 1 C10 C 5.2868 -1.5323 10 bmse000735 1 C11 C 7.0628 0.4746 11 bmse000735 1 C12 C 5.2787 -2.5739 12 bmse000735 1 C13 C 6.1968 -0.0254 13 bmse000735 1 C14 C 8.8750 0.2793 14 bmse000735 1 C15 C 8.8750 -1.3302 15 bmse000735 1 C16 C 7.0789 -2.5669 16 bmse000735 1 C17 C 6.1808 -3.0947 17 bmse000735 1 C18 C 9.4586 -0.5254 18 bmse000735 1 C19 C 4.3599 -0.9682 19 bmse000735 1 C20 C 7.9288 0.9746 20 bmse000735 1 C21 C 4.3433 -3.1236 21 bmse000735 1 C22 C 5.2945 -0.5323 22 bmse000735 1 C23 C 3.4120 -1.4961 23 bmse000735 1 C24 C 3.4037 -2.5811 24 bmse000735 1 C25 C 9.1857 1.2298 25 bmse000735 1 C26 C 8.5993 2.0399 26 bmse000735 1 C27 C 10.1373 1.5372 27 bmse000735 1 C28 C 10.1390 2.5372 28 bmse000735 1 H29 H 7.8022 -1.9447 29 bmse000735 1 H30 H 6.9329 -0.6004 30 bmse000735 1 H31 H 7.5997 0.7846 31 bmse000735 1 H32 H 5.2820 -3.4239 32 bmse000735 1 H33 H 5.9847 0.5572 33 bmse000735 1 H34 H 5.5862 -0.1331 34 bmse000735 1 H35 H 9.4875 0.3755 35 bmse000735 1 H36 H 8.6240 -1.8971 36 bmse000735 1 H37 H 9.4124 -1.6394 37 bmse000735 1 H38 H 7.2969 -3.1473 38 bmse000735 1 H39 H 7.6880 -2.4514 39 bmse000735 1 H40 H 5.7835 -3.5706 40 bmse000735 1 H41 H 6.5818 -3.5676 41 bmse000735 1 H42 H 9.9195 -0.9401 42 bmse000735 1 H43 H 9.9195 -0.1107 43 bmse000735 1 H44 H 4.7681 -0.5015 44 bmse000735 1 H45 H 3.9700 -0.4861 45 bmse000735 1 H46 H 8.5488 0.9746 46 bmse000735 1 H47 H 7.9288 1.5946 47 bmse000735 1 H48 H 7.3088 0.9746 48 bmse000735 1 H49 H 3.9460 -3.5996 49 bmse000735 1 H50 H 4.7443 -3.5965 50 bmse000735 1 H51 H 5.9145 -0.5371 51 bmse000735 1 H52 H 5.2993 0.0877 52 bmse000735 1 H53 H 4.6745 -0.5275 53 bmse000735 1 H54 H 3.2075 -0.9108 54 bmse000735 1 H55 H 2.8004 -1.5975 55 bmse000735 1 H56 H 2.8686 -2.2680 56 bmse000735 1 H57 H 8.4658 -2.3354 57 bmse000735 1 H58 H 6.5259 1.7846 58 bmse000735 1 H59 H 8.1393 2.4555 59 bmse000735 1 H60 H 8.1378 1.6258 60 bmse000735 1 H61 H 10.6383 1.1719 61 bmse000735 1 H62 H 2.0000 -2.7657 62 bmse000735 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 bmse000735 1 O2 O2 bmse000735 1 O3 O3 bmse000735 1 O4 O4 bmse000735 1 O5 O5 bmse000735 1 C6 C6 bmse000735 1 C7 C7 bmse000735 1 C8 C8 bmse000735 1 C9 C9 bmse000735 1 C10 C10 bmse000735 1 C11 C11 bmse000735 1 C12 C12 bmse000735 1 C13 C13 bmse000735 1 C14 C14 bmse000735 1 C15 C15 bmse000735 1 C16 C16 bmse000735 1 C17 C17 bmse000735 1 C18 C18 bmse000735 1 C19 C19 bmse000735 1 C20 C20 bmse000735 1 C21 C21 bmse000735 1 C22 C22 bmse000735 1 C23 C23 bmse000735 1 C24 C24 bmse000735 1 C25 C25 bmse000735 1 C26 C26 bmse000735 1 C27 C27 bmse000735 1 C28 C28 bmse000735 1 H29 H29 bmse000735 1 H30 H30 bmse000735 1 H31 H31 bmse000735 1 H32 H32 bmse000735 1 H33 H33 bmse000735 1 H34 H34 bmse000735 1 H35 H35 bmse000735 1 H36 H36 bmse000735 1 H37 H37 bmse000735 1 H38 H38 bmse000735 1 H39 H39 bmse000735 1 H40 H40 bmse000735 1 H41 H41 bmse000735 1 H42 H42 bmse000735 1 H43 H43 bmse000735 1 H44 H44 bmse000735 1 H45 H45 bmse000735 1 H46 H46 bmse000735 1 H47 H47 bmse000735 1 H48 H48 bmse000735 1 H49 H49 bmse000735 1 H50 H50 bmse000735 1 H51 H51 bmse000735 1 H52 H52 bmse000735 1 H53 H53 bmse000735 1 H54 H54 bmse000735 1 H55 H55 bmse000735 1 H56 H56 bmse000735 1 H57 H57 bmse000735 1 H58 H58 bmse000735 1 H59 H59 bmse000735 1 H60 H60 bmse000735 1 H61 H61 bmse000735 1 H62 H62 bmse000735 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 C6 O1 bmse000735 1 2 covalent SING O1 H57 bmse000735 1 3 covalent SING C11 O2 bmse000735 1 4 covalent SING O2 H58 bmse000735 1 5 covalent SING C24 O3 bmse000735 1 6 covalent SING O3 H62 bmse000735 1 7 covalent SING O4 C26 bmse000735 1 8 covalent SING O4 C28 bmse000735 1 9 covalent DOUB O5 C28 bmse000735 1 10 covalent SING C6 C7 bmse000735 1 11 covalent SING C6 C8 bmse000735 1 12 covalent SING C6 C15 bmse000735 1 13 covalent SING C7 C9 bmse000735 1 14 covalent SING C7 C16 bmse000735 1 15 covalent SING C7 H29 bmse000735 1 16 covalent SING C8 C11 bmse000735 1 17 covalent SING C8 C14 bmse000735 1 18 covalent SING C8 C20 bmse000735 1 19 covalent SING C9 C10 bmse000735 1 20 covalent SING C9 C13 bmse000735 1 21 covalent SING C9 H30 bmse000735 1 22 covalent SING C10 C12 bmse000735 1 23 covalent SING C10 C19 bmse000735 1 24 covalent SING C10 C22 bmse000735 1 25 covalent SING C11 C13 bmse000735 1 26 covalent SING C11 H31 bmse000735 1 27 covalent SING C12 C17 bmse000735 1 28 covalent SING C12 C21 bmse000735 1 29 covalent SING C12 H32 bmse000735 1 30 covalent SING C13 H33 bmse000735 1 31 covalent SING C13 H34 bmse000735 1 32 covalent SING C14 C18 bmse000735 1 33 covalent SING C14 C25 bmse000735 1 34 covalent SING C14 H35 bmse000735 1 35 covalent SING C15 C18 bmse000735 1 36 covalent SING C15 H36 bmse000735 1 37 covalent SING C15 H37 bmse000735 1 38 covalent SING C16 C17 bmse000735 1 39 covalent SING C16 H38 bmse000735 1 40 covalent SING C16 H39 bmse000735 1 41 covalent SING C17 H40 bmse000735 1 42 covalent SING C17 H41 bmse000735 1 43 covalent SING C18 H42 bmse000735 1 44 covalent SING C18 H43 bmse000735 1 45 covalent SING C19 C23 bmse000735 1 46 covalent SING C19 H44 bmse000735 1 47 covalent SING C19 H45 bmse000735 1 48 covalent SING C20 H46 bmse000735 1 49 covalent SING C20 H47 bmse000735 1 50 covalent SING C20 H48 bmse000735 1 51 covalent SING C21 C24 bmse000735 1 52 covalent SING C21 H49 bmse000735 1 53 covalent SING C21 H50 bmse000735 1 54 covalent SING C22 H51 bmse000735 1 55 covalent SING C22 H52 bmse000735 1 56 covalent SING C22 H53 bmse000735 1 57 covalent SING C23 C24 bmse000735 1 58 covalent SING C23 H54 bmse000735 1 59 covalent SING C23 H55 bmse000735 1 60 covalent SING C24 H56 bmse000735 1 61 covalent SING C25 C26 bmse000735 1 62 covalent DOUB C25 C27 bmse000735 1 63 covalent SING C26 H59 bmse000735 1 64 covalent SING C26 H60 bmse000735 1 65 covalent SING C27 C28 bmse000735 1 66 covalent SING C27 H61 bmse000735 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677866 sid digoxigenin 'matching entry' bmse000735 1 yes PubChem 15478 cid digoxigenin 'matching entry' bmse000735 1 no PubChem 47870980 sid digoxigenin 'matching entry' bmse000735 1 no PubChem 12173712 sid digoxigenin 'matching entry' bmse000735 1 no PubChem 85300734 sid digoxigenin 'matching entry' bmse000735 1 no PubChem 103333480 sid digoxigenin 'matching entry' bmse000735 1 no PubChem 29283432 sid digoxigenin 'matching entry' bmse000735 1 no PubChem 26697277 sid digoxigenin 'matching entry' bmse000735 1 no ChemSpider 14728 ? digoxigenin 'matching entry' bmse000735 1 no ChEBI CHEBI:42098 ? digoxigenin 'matching entry' bmse000735 1 no LipidMAPS LMST01120008 ? digoxigenin 'matching entry' bmse000735 1 no ZINC ZINC03982471 ? digoxigenin 'matching entry' bmse000735 1 no ChEMBL CHEMBL1153 ? digoxigenin 'matching entry' bmse000735 1 no PDB DOG 'Chemical Component' digoxigenin 'matching entry' bmse000735 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 bmse000735 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000735 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 digoxigenin 'natural abundance' 1 $digoxigenin Solute Saturated 1 Sigma-Aldrich digoxigenin n/a bmse000735 1 2 methanol '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000735 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000735 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 bmse000735 _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 bmse000735 1 temperature 298 K bmse000735 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000735 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000735 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000735 1 Processing bmse000735 1 'Data analysis' bmse000735 1 'Peak picking' bmse000735 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000735 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000735 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000735 2 Processing bmse000735 2 'Data analysis' bmse000735 2 'Peak picking' bmse000735 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000735 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000735 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000735 3 'Peak picking' bmse000735 3 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 bmse000735 _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 bmse000735 _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 bmse000735 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000735 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000735 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000735 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000735 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000735 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000735 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000735 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 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000735 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000735 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000735 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000735 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000735 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000735 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000735 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000735 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000735 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000735 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000735 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000735 1 7 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000735 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000735 1 8 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000735 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000735 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 bmse000735 _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 bmse000735 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000735 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 bmse000735 _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 bmse000735 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000735 1 3 '1D 13C' 1 $sample_1 bmse000735 1 4 '1D DEPT90' 1 $sample_1 bmse000735 1 5 '1D DEPT135' 1 $sample_1 bmse000735 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000735 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000735 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000735 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 bmse000735 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 C7 C 13 86.861 1 C7 bmse000735 1 2 1 1 1 C8 C 13 42.165 1 C8 bmse000735 1 3 1 1 1 C9 C 13 57.309 1 C9 bmse000735 1 4 1 1 1 C10 C 13 37.469 4 C10 bmse000735 1 5 1 1 1 C10 C 13 34.113 4 C10 bmse000735 1 6 1 1 1 C10 C 13 33.509 4 C10 bmse000735 1 7 1 1 1 C10 C 13 33.413 4 C10 bmse000735 1 8 1 1 1 C10 C 13 30.839 4 C10 bmse000735 1 9 1 1 1 C10 C 13 30.814 4 C10 bmse000735 1 10 1 1 1 C10 C 13 28.465 4 C10 bmse000735 1 11 1 1 1 C10 C 13 28.381 4 C10 bmse000735 1 12 1 1 1 C10 C 13 27.797 4 C10 bmse000735 1 13 1 1 1 C10 C 13 22.783 4 C10 bmse000735 1 14 1 1 1 C11 C 13 36.364 1 C11 bmse000735 1 15 1 1 1 C12 C 13 75.677 1 C12 bmse000735 1 16 1 1 1 C13 C 13 37.469 4 C13 bmse000735 1 17 1 1 1 C13 C 13 34.113 4 C13 bmse000735 1 18 1 1 1 C13 C 13 33.509 4 C13 bmse000735 1 19 1 1 1 C13 C 13 33.413 4 C13 bmse000735 1 20 1 1 1 C13 C 13 30.839 4 C13 bmse000735 1 21 1 1 1 C13 C 13 30.814 4 C13 bmse000735 1 22 1 1 1 C13 C 13 28.465 4 C13 bmse000735 1 23 1 1 1 C13 C 13 28.381 4 C13 bmse000735 1 24 1 1 1 C13 C 13 27.797 4 C13 bmse000735 1 25 1 1 1 C13 C 13 22.783 4 C13 bmse000735 1 26 1 1 1 C14 C 13 37.469 4 C14 bmse000735 1 27 1 1 1 C14 C 13 34.113 4 C14 bmse000735 1 28 1 1 1 C14 C 13 33.509 4 C14 bmse000735 1 29 1 1 1 C14 C 13 33.413 4 C14 bmse000735 1 30 1 1 1 C14 C 13 30.839 4 C14 bmse000735 1 31 1 1 1 C14 C 13 30.814 4 C14 bmse000735 1 32 1 1 1 C14 C 13 28.465 4 C14 bmse000735 1 33 1 1 1 C14 C 13 28.381 4 C14 bmse000735 1 34 1 1 1 C14 C 13 27.797 4 C14 bmse000735 1 35 1 1 1 C14 C 13 22.783 4 C14 bmse000735 1 36 1 1 1 C15 C 13 47.041 1 C15 bmse000735 1 37 1 1 1 C16 C 13 37.469 4 C16 bmse000735 1 38 1 1 1 C16 C 13 34.113 4 C16 bmse000735 1 39 1 1 1 C16 C 13 33.509 4 C16 bmse000735 1 40 1 1 1 C16 C 13 33.413 4 C16 bmse000735 1 41 1 1 1 C16 C 13 30.839 4 C16 bmse000735 1 42 1 1 1 C16 C 13 30.814 4 C16 bmse000735 1 43 1 1 1 C16 C 13 28.465 4 C16 bmse000735 1 44 1 1 1 C16 C 13 28.381 4 C16 bmse000735 1 45 1 1 1 C16 C 13 27.797 4 C16 bmse000735 1 46 1 1 1 C16 C 13 22.783 4 C16 bmse000735 1 47 1 1 1 C17 C 13 37.469 4 C17 bmse000735 1 48 1 1 1 C17 C 13 34.113 4 C17 bmse000735 1 49 1 1 1 C17 C 13 33.509 4 C17 bmse000735 1 50 1 1 1 C17 C 13 33.413 4 C17 bmse000735 1 51 1 1 1 C17 C 13 30.839 4 C17 bmse000735 1 52 1 1 1 C17 C 13 30.814 4 C17 bmse000735 1 53 1 1 1 C17 C 13 28.465 4 C17 bmse000735 1 54 1 1 1 C17 C 13 28.381 4 C17 bmse000735 1 55 1 1 1 C17 C 13 27.797 4 C17 bmse000735 1 56 1 1 1 C17 C 13 22.783 4 C17 bmse000735 1 57 1 1 1 C18 C 13 37.469 4 C18 bmse000735 1 58 1 1 1 C18 C 13 34.113 4 C18 bmse000735 1 59 1 1 1 C18 C 13 33.509 4 C18 bmse000735 1 60 1 1 1 C18 C 13 33.413 4 C18 bmse000735 1 61 1 1 1 C18 C 13 30.839 4 C18 bmse000735 1 62 1 1 1 C18 C 13 30.814 4 C18 bmse000735 1 63 1 1 1 C18 C 13 28.465 4 C18 bmse000735 1 64 1 1 1 C18 C 13 28.381 4 C18 bmse000735 1 65 1 1 1 C18 C 13 27.797 4 C18 bmse000735 1 66 1 1 1 C18 C 13 22.783 4 C18 bmse000735 1 67 1 1 1 C19 C 13 37.469 4 C19 bmse000735 1 68 1 1 1 C19 C 13 34.113 4 C19 bmse000735 1 69 1 1 1 C19 C 13 33.509 4 C19 bmse000735 1 70 1 1 1 C19 C 13 33.413 4 C19 bmse000735 1 71 1 1 1 C19 C 13 30.839 4 C19 bmse000735 1 72 1 1 1 C19 C 13 30.814 4 C19 bmse000735 1 73 1 1 1 C19 C 13 28.465 4 C19 bmse000735 1 74 1 1 1 C19 C 13 28.381 4 C19 bmse000735 1 75 1 1 1 C19 C 13 27.797 4 C19 bmse000735 1 76 1 1 1 C19 C 13 22.783 4 C19 bmse000735 1 77 1 1 1 C20 C 13 37.469 4 C20 bmse000735 1 78 1 1 1 C20 C 13 34.113 4 C20 bmse000735 1 79 1 1 1 C20 C 13 33.509 4 C20 bmse000735 1 80 1 1 1 C20 C 13 33.413 4 C20 bmse000735 1 81 1 1 1 C20 C 13 30.839 4 C20 bmse000735 1 82 1 1 1 C20 C 13 30.814 4 C20 bmse000735 1 83 1 1 1 C20 C 13 28.465 4 C20 bmse000735 1 84 1 1 1 C20 C 13 28.381 4 C20 bmse000735 1 85 1 1 1 C20 C 13 27.797 4 C20 bmse000735 1 86 1 1 1 C20 C 13 22.783 4 C20 bmse000735 1 87 1 1 1 C21 C 13 9.931 1 C21 bmse000735 1 88 1 1 1 C22 C 13 37.469 4 C22 bmse000735 1 89 1 1 1 C22 C 13 34.113 4 C22 bmse000735 1 90 1 1 1 C22 C 13 33.509 4 C22 bmse000735 1 91 1 1 1 C22 C 13 33.413 4 C22 bmse000735 1 92 1 1 1 C22 C 13 30.839 4 C22 bmse000735 1 93 1 1 1 C22 C 13 30.814 4 C22 bmse000735 1 94 1 1 1 C22 C 13 28.465 4 C22 bmse000735 1 95 1 1 1 C22 C 13 28.381 4 C22 bmse000735 1 96 1 1 1 C22 C 13 27.797 4 C22 bmse000735 1 97 1 1 1 C22 C 13 22.783 4 C22 bmse000735 1 98 1 1 1 C23 C 13 24.255 1 C23 bmse000735 1 99 1 1 1 C24 C 13 37.469 4 C24 bmse000735 1 100 1 1 1 C24 C 13 34.113 4 C24 bmse000735 1 101 1 1 1 C24 C 13 33.509 4 C24 bmse000735 1 102 1 1 1 C24 C 13 33.413 4 C24 bmse000735 1 103 1 1 1 C24 C 13 30.839 4 C24 bmse000735 1 104 1 1 1 C24 C 13 30.814 4 C24 bmse000735 1 105 1 1 1 C24 C 13 28.465 4 C24 bmse000735 1 106 1 1 1 C24 C 13 28.381 4 C24 bmse000735 1 107 1 1 1 C24 C 13 27.797 4 C24 bmse000735 1 108 1 1 1 C24 C 13 22.783 4 C24 bmse000735 1 109 1 1 1 C25 C 13 67.608 1 C25 bmse000735 1 110 1 1 1 C26 C 13 178.56 1 C26 bmse000735 1 111 1 1 1 C27 C 13 75.478 1 C27 bmse000735 1 112 1 1 1 C28 C 13 117.751 1 C28 bmse000735 1 113 1 1 1 C29 C 13 177.365 1 C29 bmse000735 1 114 1 1 1 H30 H 1 2.145 4 H30 bmse000735 1 115 1 1 1 H30 H 1 1.940 4 H30 bmse000735 1 116 1 1 1 H30 H 1 1.750 4 H30 bmse000735 1 117 1 1 1 H30 H 1 1.615 4 H30 bmse000735 1 118 1 1 1 H30 H 1 1.501 4 H30 bmse000735 1 119 1 1 1 H30 H 1 1.284 4 H30 bmse000735 1 120 1 1 1 H31 H 1 2.145 4 H31 bmse000735 1 121 1 1 1 H31 H 1 1.940 4 H31 bmse000735 1 122 1 1 1 H31 H 1 1.750 4 H31 bmse000735 1 123 1 1 1 H31 H 1 1.615 4 H31 bmse000735 1 124 1 1 1 H31 H 1 1.501 4 H31 bmse000735 1 125 1 1 1 H31 H 1 1.284 4 H31 bmse000735 1 126 1 1 1 H32 H 1 3.386 1 H32 bmse000735 1 127 1 1 1 H33 H 1 2.145 4 H33 bmse000735 1 128 1 1 1 H33 H 1 1.940 4 H33 bmse000735 1 129 1 1 1 H33 H 1 1.750 4 H33 bmse000735 1 130 1 1 1 H33 H 1 1.615 4 H33 bmse000735 1 131 1 1 1 H33 H 1 1.501 4 H33 bmse000735 1 132 1 1 1 H33 H 1 1.284 4 H33 bmse000735 1 133 1 1 1 H34 H 1 2.145 4 H34 bmse000735 1 134 1 1 1 H34 H 1 1.940 4 H34 bmse000735 1 135 1 1 1 H34 H 1 1.750 4 H34 bmse000735 1 136 1 1 1 H34 H 1 1.615 4 H34 bmse000735 1 137 1 1 1 H34 H 1 1.501 4 H34 bmse000735 1 138 1 1 1 H34 H 1 1.284 4 H34 bmse000735 1 139 1 1 1 H35 H 1 2.145 4 H35 bmse000735 1 140 1 1 1 H35 H 1 1.940 4 H35 bmse000735 1 141 1 1 1 H35 H 1 1.750 4 H35 bmse000735 1 142 1 1 1 H35 H 1 1.615 4 H35 bmse000735 1 143 1 1 1 H35 H 1 1.501 4 H35 bmse000735 1 144 1 1 1 H35 H 1 1.284 4 H35 bmse000735 1 145 1 1 1 H36 H 1 3.319 1 H36 bmse000735 1 146 1 1 1 H37 H 1 2.145 4 H37 bmse000735 1 147 1 1 1 H37 H 1 1.940 4 H37 bmse000735 1 148 1 1 1 H37 H 1 1.750 4 H37 bmse000735 1 149 1 1 1 H37 H 1 1.615 4 H37 bmse000735 1 150 1 1 1 H37 H 1 1.501 4 H37 bmse000735 1 151 1 1 1 H37 H 1 1.284 4 H37 bmse000735 1 152 1 1 1 H38 H 1 2.145 4 H38 bmse000735 1 153 1 1 1 H38 H 1 1.940 4 H38 bmse000735 1 154 1 1 1 H38 H 1 1.750 4 H38 bmse000735 1 155 1 1 1 H38 H 1 1.615 4 H38 bmse000735 1 156 1 1 1 H38 H 1 1.501 4 H38 bmse000735 1 157 1 1 1 H38 H 1 1.284 4 H38 bmse000735 1 158 1 1 1 H39 H 1 2.145 4 H39 bmse000735 1 159 1 1 1 H39 H 1 1.940 4 H39 bmse000735 1 160 1 1 1 H39 H 1 1.750 4 H39 bmse000735 1 161 1 1 1 H39 H 1 1.615 4 H39 bmse000735 1 162 1 1 1 H39 H 1 1.501 4 H39 bmse000735 1 163 1 1 1 H39 H 1 1.284 4 H39 bmse000735 1 164 1 1 1 H40 H 1 2.145 4 H40 bmse000735 1 165 1 1 1 H40 H 1 1.940 4 H40 bmse000735 1 166 1 1 1 H40 H 1 1.750 4 H40 bmse000735 1 167 1 1 1 H40 H 1 1.615 4 H40 bmse000735 1 168 1 1 1 H40 H 1 1.501 4 H40 bmse000735 1 169 1 1 1 H40 H 1 1.284 4 H40 bmse000735 1 170 1 1 1 H41 H 1 2.145 4 H41 bmse000735 1 171 1 1 1 H41 H 1 1.940 4 H41 bmse000735 1 172 1 1 1 H41 H 1 1.750 4 H41 bmse000735 1 173 1 1 1 H41 H 1 1.615 4 H41 bmse000735 1 174 1 1 1 H41 H 1 1.501 4 H41 bmse000735 1 175 1 1 1 H41 H 1 1.284 4 H41 bmse000735 1 176 1 1 1 H42 H 1 2.145 4 H42 bmse000735 1 177 1 1 1 H42 H 1 1.940 4 H42 bmse000735 1 178 1 1 1 H42 H 1 1.750 4 H42 bmse000735 1 179 1 1 1 H42 H 1 1.615 4 H42 bmse000735 1 180 1 1 1 H42 H 1 1.501 4 H42 bmse000735 1 181 1 1 1 H42 H 1 1.284 4 H42 bmse000735 1 182 1 1 1 H43 H 1 2.145 4 H43 bmse000735 1 183 1 1 1 H43 H 1 1.940 4 H43 bmse000735 1 184 1 1 1 H43 H 1 1.750 4 H43 bmse000735 1 185 1 1 1 H43 H 1 1.615 4 H43 bmse000735 1 186 1 1 1 H43 H 1 1.501 4 H43 bmse000735 1 187 1 1 1 H43 H 1 1.284 4 H43 bmse000735 1 188 1 1 1 H44 H 1 2.145 4 H44 bmse000735 1 189 1 1 1 H44 H 1 1.940 4 H44 bmse000735 1 190 1 1 1 H44 H 1 1.750 4 H44 bmse000735 1 191 1 1 1 H44 H 1 1.615 4 H44 bmse000735 1 192 1 1 1 H44 H 1 1.501 4 H44 bmse000735 1 193 1 1 1 H44 H 1 1.284 4 H44 bmse000735 1 194 1 1 1 H45 H 1 2.145 4 H45 bmse000735 1 195 1 1 1 H45 H 1 1.940 4 H45 bmse000735 1 196 1 1 1 H45 H 1 1.750 4 H45 bmse000735 1 197 1 1 1 H45 H 1 1.615 4 H45 bmse000735 1 198 1 1 1 H45 H 1 1.501 4 H45 bmse000735 1 199 1 1 1 H45 H 1 1.284 4 H45 bmse000735 1 200 1 1 1 H46 H 1 2.145 4 H46 bmse000735 1 201 1 1 1 H46 H 1 1.940 4 H46 bmse000735 1 202 1 1 1 H46 H 1 1.750 4 H46 bmse000735 1 203 1 1 1 H46 H 1 1.615 4 H46 bmse000735 1 204 1 1 1 H46 H 1 1.501 4 H46 bmse000735 1 205 1 1 1 H46 H 1 1.284 4 H46 bmse000735 1 206 1 1 1 H47 H 1 0.782 1 H47 bmse000735 1 207 1 1 1 H48 H 1 0.782 1 H48 bmse000735 1 208 1 1 1 H49 H 1 0.782 1 H49 bmse000735 1 209 1 1 1 H50 H 1 2.145 4 H50 bmse000735 1 210 1 1 1 H50 H 1 1.940 4 H50 bmse000735 1 211 1 1 1 H50 H 1 1.750 4 H50 bmse000735 1 212 1 1 1 H50 H 1 1.615 4 H50 bmse000735 1 213 1 1 1 H50 H 1 1.501 4 H50 bmse000735 1 214 1 1 1 H50 H 1 1.284 4 H50 bmse000735 1 215 1 1 1 H51 H 1 2.145 4 H51 bmse000735 1 216 1 1 1 H51 H 1 1.940 4 H51 bmse000735 1 217 1 1 1 H51 H 1 1.750 4 H51 bmse000735 1 218 1 1 1 H51 H 1 1.615 4 H51 bmse000735 1 219 1 1 1 H51 H 1 1.501 4 H51 bmse000735 1 220 1 1 1 H51 H 1 1.284 4 H51 bmse000735 1 221 1 1 1 H52 H 1 0.974 1 H52 bmse000735 1 222 1 1 1 H53 H 1 0.974 1 H53 bmse000735 1 223 1 1 1 H54 H 1 0.974 1 H54 bmse000735 1 224 1 1 1 H55 H 1 2.145 4 H55 bmse000735 1 225 1 1 1 H55 H 1 1.940 4 H55 bmse000735 1 226 1 1 1 H55 H 1 1.750 4 H55 bmse000735 1 227 1 1 1 H55 H 1 1.615 4 H55 bmse000735 1 228 1 1 1 H55 H 1 1.501 4 H55 bmse000735 1 229 1 1 1 H55 H 1 1.284 4 H55 bmse000735 1 230 1 1 1 H56 H 1 2.145 4 H56 bmse000735 1 231 1 1 1 H56 H 1 1.940 4 H56 bmse000735 1 232 1 1 1 H56 H 1 1.750 4 H56 bmse000735 1 233 1 1 1 H56 H 1 1.615 4 H56 bmse000735 1 234 1 1 1 H56 H 1 1.501 4 H56 bmse000735 1 235 1 1 1 H56 H 1 1.284 4 H56 bmse000735 1 236 1 1 1 H57 H 1 4.049 1 H57 bmse000735 1 237 1 1 1 H60 H 1 4.941 1 H60 bmse000735 1 238 1 1 1 H61 H 1 4.941 1 H61 bmse000735 1 239 1 1 1 H62 H 1 5.903 1 H62 bmse000735 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 4 bmse000735 1 1 16 bmse000735 1 1 26 bmse000735 1 1 37 bmse000735 1 1 47 bmse000735 1 1 57 bmse000735 1 1 67 bmse000735 1 1 77 bmse000735 1 1 88 bmse000735 1 1 99 bmse000735 1 2 5 bmse000735 1 2 17 bmse000735 1 2 27 bmse000735 1 2 38 bmse000735 1 2 48 bmse000735 1 2 58 bmse000735 1 2 68 bmse000735 1 2 78 bmse000735 1 2 89 bmse000735 1 2 100 bmse000735 1 3 6 bmse000735 1 3 18 bmse000735 1 3 28 bmse000735 1 3 39 bmse000735 1 3 49 bmse000735 1 3 59 bmse000735 1 3 69 bmse000735 1 3 79 bmse000735 1 3 90 bmse000735 1 3 101 bmse000735 1 4 7 bmse000735 1 4 19 bmse000735 1 4 29 bmse000735 1 4 40 bmse000735 1 4 50 bmse000735 1 4 60 bmse000735 1 4 70 bmse000735 1 4 80 bmse000735 1 4 91 bmse000735 1 4 102 bmse000735 1 5 8 bmse000735 1 5 20 bmse000735 1 5 30 bmse000735 1 5 41 bmse000735 1 5 51 bmse000735 1 5 61 bmse000735 1 5 71 bmse000735 1 5 81 bmse000735 1 5 92 bmse000735 1 5 103 bmse000735 1 6 9 bmse000735 1 6 21 bmse000735 1 6 31 bmse000735 1 6 42 bmse000735 1 6 52 bmse000735 1 6 62 bmse000735 1 6 72 bmse000735 1 6 82 bmse000735 1 6 93 bmse000735 1 6 104 bmse000735 1 7 10 bmse000735 1 7 22 bmse000735 1 7 32 bmse000735 1 7 43 bmse000735 1 7 53 bmse000735 1 7 63 bmse000735 1 7 73 bmse000735 1 7 83 bmse000735 1 7 94 bmse000735 1 7 105 bmse000735 1 8 11 bmse000735 1 8 23 bmse000735 1 8 33 bmse000735 1 8 44 bmse000735 1 8 54 bmse000735 1 8 64 bmse000735 1 8 74 bmse000735 1 8 84 bmse000735 1 8 95 bmse000735 1 8 106 bmse000735 1 9 12 bmse000735 1 9 24 bmse000735 1 9 34 bmse000735 1 9 45 bmse000735 1 9 55 bmse000735 1 9 65 bmse000735 1 9 75 bmse000735 1 9 85 bmse000735 1 9 96 bmse000735 1 9 107 bmse000735 1 10 13 bmse000735 1 10 25 bmse000735 1 10 35 bmse000735 1 10 46 bmse000735 1 10 56 bmse000735 1 10 66 bmse000735 1 10 76 bmse000735 1 10 86 bmse000735 1 10 97 bmse000735 1 10 108 bmse000735 1 11 114 bmse000735 1 11 120 bmse000735 1 11 127 bmse000735 1 11 133 bmse000735 1 11 139 bmse000735 1 11 146 bmse000735 1 11 152 bmse000735 1 11 158 bmse000735 1 11 164 bmse000735 1 11 170 bmse000735 1 11 176 bmse000735 1 11 182 bmse000735 1 11 188 bmse000735 1 11 194 bmse000735 1 11 200 bmse000735 1 11 209 bmse000735 1 11 215 bmse000735 1 11 224 bmse000735 1 11 230 bmse000735 1 12 115 bmse000735 1 12 121 bmse000735 1 12 128 bmse000735 1 12 134 bmse000735 1 12 140 bmse000735 1 12 147 bmse000735 1 12 153 bmse000735 1 12 159 bmse000735 1 12 165 bmse000735 1 12 171 bmse000735 1 12 177 bmse000735 1 12 183 bmse000735 1 12 189 bmse000735 1 12 195 bmse000735 1 12 201 bmse000735 1 12 210 bmse000735 1 12 216 bmse000735 1 12 225 bmse000735 1 12 231 bmse000735 1 13 116 bmse000735 1 13 122 bmse000735 1 13 129 bmse000735 1 13 135 bmse000735 1 13 141 bmse000735 1 13 148 bmse000735 1 13 154 bmse000735 1 13 160 bmse000735 1 13 166 bmse000735 1 13 172 bmse000735 1 13 178 bmse000735 1 13 184 bmse000735 1 13 190 bmse000735 1 13 196 bmse000735 1 13 202 bmse000735 1 13 211 bmse000735 1 13 217 bmse000735 1 13 226 bmse000735 1 13 232 bmse000735 1 14 117 bmse000735 1 14 123 bmse000735 1 14 130 bmse000735 1 14 136 bmse000735 1 14 142 bmse000735 1 14 149 bmse000735 1 14 155 bmse000735 1 14 161 bmse000735 1 14 167 bmse000735 1 14 173 bmse000735 1 14 179 bmse000735 1 14 185 bmse000735 1 14 191 bmse000735 1 14 197 bmse000735 1 14 203 bmse000735 1 14 212 bmse000735 1 14 218 bmse000735 1 14 227 bmse000735 1 14 233 bmse000735 1 15 118 bmse000735 1 15 124 bmse000735 1 15 131 bmse000735 1 15 137 bmse000735 1 15 143 bmse000735 1 15 150 bmse000735 1 15 156 bmse000735 1 15 162 bmse000735 1 15 168 bmse000735 1 15 174 bmse000735 1 15 180 bmse000735 1 15 186 bmse000735 1 15 192 bmse000735 1 15 198 bmse000735 1 15 204 bmse000735 1 15 213 bmse000735 1 15 219 bmse000735 1 15 228 bmse000735 1 15 234 bmse000735 1 16 119 bmse000735 1 16 125 bmse000735 1 16 132 bmse000735 1 16 138 bmse000735 1 16 144 bmse000735 1 16 151 bmse000735 1 16 157 bmse000735 1 16 163 bmse000735 1 16 169 bmse000735 1 16 175 bmse000735 1 16 181 bmse000735 1 16 187 bmse000735 1 16 193 bmse000735 1 16 199 bmse000735 1 16 205 bmse000735 1 16 214 bmse000735 1 16 220 bmse000735 1 16 229 bmse000735 1 16 235 bmse000735 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 bmse000735 _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 bmse000735 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 bmse000735 1 2 $software_2 bmse000735 1 3 $software_3 bmse000735 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000735 1 2 bmse000735 1 3 bmse000735 1 4 bmse000735 1 5 bmse000735 1 6 bmse000735 1 7 bmse000735 1 8 bmse000735 1 9 bmse000735 1 10 bmse000735 1 11 bmse000735 1 12 bmse000735 1 13 bmse000735 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000735 1 2 6 0.5 integration bmse000735 1 3 1 0.5 integration bmse000735 1 4 1 0.5 integration bmse000735 1 5 1 0.5 integration bmse000735 1 6 1 0.5 integration bmse000735 1 7 4 0.5 integration bmse000735 1 8 4 0.5 integration bmse000735 1 9 3 0.5 integration bmse000735 1 10 3 0.5 integration bmse000735 1 11 4 0.5 integration bmse000735 1 12 3 0.5 integration bmse000735 1 13 3 0.5 integration bmse000735 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 5.903 m bmse000735 1 2 1 4.941 m bmse000735 1 3 1 4.049 m bmse000735 1 4 1 3.386 m bmse000735 1 5 1 3.319 m bmse000735 1 6 1 2.145 m bmse000735 1 7 1 1.94 m bmse000735 1 8 1 1.75 m bmse000735 1 9 1 1.615 m bmse000735 1 10 1 1.501 m bmse000735 1 11 1 1.284 m bmse000735 1 12 1 0.974 s bmse000735 1 13 1 0.782 s bmse000735 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 5.903 1 1 1 1 H61 bmse000735 1 2 1 4.941 1 1 1 1 H59 bmse000735 1 2 1 4.941 1 1 1 1 H60 bmse000735 1 3 1 4.049 1 1 1 1 H56 bmse000735 1 4 1 3.386 1 1 1 1 H31 bmse000735 1 5 1 3.319 1 1 1 1 H35 bmse000735 1 6 1 2.145 1 1 1 1 H29 bmse000735 1 6 1 2.145 1 1 1 1 H30 bmse000735 1 6 1 2.145 1 1 1 1 H32 bmse000735 1 6 1 2.145 1 1 1 1 H33 bmse000735 1 6 1 2.145 1 1 1 1 H34 bmse000735 1 6 1 2.145 1 1 1 1 H36 bmse000735 1 6 1 2.145 1 1 1 1 H37 bmse000735 1 6 1 2.145 1 1 1 1 H38 bmse000735 1 6 1 2.145 1 1 1 1 H39 bmse000735 1 6 1 2.145 1 1 1 1 H40 bmse000735 1 6 1 2.145 1 1 1 1 H41 bmse000735 1 6 1 2.145 1 1 1 1 H42 bmse000735 1 6 1 2.145 1 1 1 1 H43 bmse000735 1 6 1 2.145 1 1 1 1 H44 bmse000735 1 6 1 2.145 1 1 1 1 H45 bmse000735 1 6 1 2.145 1 1 1 1 H49 bmse000735 1 6 1 2.145 1 1 1 1 H50 bmse000735 1 6 1 2.145 1 1 1 1 H54 bmse000735 1 6 1 2.145 1 1 1 1 H55 bmse000735 1 7 1 1.94 1 1 1 1 H29 bmse000735 1 7 1 1.94 1 1 1 1 H30 bmse000735 1 7 1 1.94 1 1 1 1 H32 bmse000735 1 7 1 1.94 1 1 1 1 H33 bmse000735 1 7 1 1.94 1 1 1 1 H34 bmse000735 1 7 1 1.94 1 1 1 1 H36 bmse000735 1 7 1 1.94 1 1 1 1 H37 bmse000735 1 7 1 1.94 1 1 1 1 H38 bmse000735 1 7 1 1.94 1 1 1 1 H39 bmse000735 1 7 1 1.94 1 1 1 1 H40 bmse000735 1 7 1 1.94 1 1 1 1 H41 bmse000735 1 7 1 1.94 1 1 1 1 H42 bmse000735 1 7 1 1.94 1 1 1 1 H43 bmse000735 1 7 1 1.94 1 1 1 1 H44 bmse000735 1 7 1 1.94 1 1 1 1 H45 bmse000735 1 7 1 1.94 1 1 1 1 H49 bmse000735 1 7 1 1.94 1 1 1 1 H50 bmse000735 1 7 1 1.94 1 1 1 1 H54 bmse000735 1 7 1 1.94 1 1 1 1 H55 bmse000735 1 8 1 1.75 1 1 1 1 H29 bmse000735 1 8 1 1.75 1 1 1 1 H30 bmse000735 1 8 1 1.75 1 1 1 1 H32 bmse000735 1 8 1 1.75 1 1 1 1 H33 bmse000735 1 8 1 1.75 1 1 1 1 H34 bmse000735 1 8 1 1.75 1 1 1 1 H36 bmse000735 1 8 1 1.75 1 1 1 1 H37 bmse000735 1 8 1 1.75 1 1 1 1 H38 bmse000735 1 8 1 1.75 1 1 1 1 H39 bmse000735 1 8 1 1.75 1 1 1 1 H40 bmse000735 1 8 1 1.75 1 1 1 1 H41 bmse000735 1 8 1 1.75 1 1 1 1 H42 bmse000735 1 8 1 1.75 1 1 1 1 H43 bmse000735 1 8 1 1.75 1 1 1 1 H44 bmse000735 1 8 1 1.75 1 1 1 1 H45 bmse000735 1 8 1 1.75 1 1 1 1 H49 bmse000735 1 8 1 1.75 1 1 1 1 H50 bmse000735 1 8 1 1.75 1 1 1 1 H54 bmse000735 1 8 1 1.75 1 1 1 1 H55 bmse000735 1 9 1 1.615 1 1 1 1 H29 bmse000735 1 9 1 1.615 1 1 1 1 H30 bmse000735 1 9 1 1.615 1 1 1 1 H32 bmse000735 1 9 1 1.615 1 1 1 1 H33 bmse000735 1 9 1 1.615 1 1 1 1 H34 bmse000735 1 9 1 1.615 1 1 1 1 H36 bmse000735 1 9 1 1.615 1 1 1 1 H37 bmse000735 1 9 1 1.615 1 1 1 1 H38 bmse000735 1 9 1 1.615 1 1 1 1 H39 bmse000735 1 9 1 1.615 1 1 1 1 H40 bmse000735 1 9 1 1.615 1 1 1 1 H41 bmse000735 1 9 1 1.615 1 1 1 1 H42 bmse000735 1 9 1 1.615 1 1 1 1 H43 bmse000735 1 9 1 1.615 1 1 1 1 H44 bmse000735 1 9 1 1.615 1 1 1 1 H45 bmse000735 1 9 1 1.615 1 1 1 1 H49 bmse000735 1 9 1 1.615 1 1 1 1 H50 bmse000735 1 9 1 1.615 1 1 1 1 H54 bmse000735 1 9 1 1.615 1 1 1 1 H55 bmse000735 1 10 1 1.501 1 1 1 1 H29 bmse000735 1 10 1 1.501 1 1 1 1 H30 bmse000735 1 10 1 1.501 1 1 1 1 H32 bmse000735 1 10 1 1.501 1 1 1 1 H33 bmse000735 1 10 1 1.501 1 1 1 1 H34 bmse000735 1 10 1 1.501 1 1 1 1 H36 bmse000735 1 10 1 1.501 1 1 1 1 H37 bmse000735 1 10 1 1.501 1 1 1 1 H38 bmse000735 1 10 1 1.501 1 1 1 1 H39 bmse000735 1 10 1 1.501 1 1 1 1 H40 bmse000735 1 10 1 1.501 1 1 1 1 H41 bmse000735 1 10 1 1.501 1 1 1 1 H42 bmse000735 1 10 1 1.501 1 1 1 1 H43 bmse000735 1 10 1 1.501 1 1 1 1 H44 bmse000735 1 10 1 1.501 1 1 1 1 H45 bmse000735 1 10 1 1.501 1 1 1 1 H49 bmse000735 1 10 1 1.501 1 1 1 1 H50 bmse000735 1 10 1 1.501 1 1 1 1 H54 bmse000735 1 10 1 1.501 1 1 1 1 H55 bmse000735 1 11 1 1.284 1 1 1 1 H29 bmse000735 1 11 1 1.284 1 1 1 1 H30 bmse000735 1 11 1 1.284 1 1 1 1 H32 bmse000735 1 11 1 1.284 1 1 1 1 H33 bmse000735 1 11 1 1.284 1 1 1 1 H34 bmse000735 1 11 1 1.284 1 1 1 1 H36 bmse000735 1 11 1 1.284 1 1 1 1 H37 bmse000735 1 11 1 1.284 1 1 1 1 H38 bmse000735 1 11 1 1.284 1 1 1 1 H39 bmse000735 1 11 1 1.284 1 1 1 1 H40 bmse000735 1 11 1 1.284 1 1 1 1 H41 bmse000735 1 11 1 1.284 1 1 1 1 H42 bmse000735 1 11 1 1.284 1 1 1 1 H43 bmse000735 1 11 1 1.284 1 1 1 1 H44 bmse000735 1 11 1 1.284 1 1 1 1 H45 bmse000735 1 11 1 1.284 1 1 1 1 H49 bmse000735 1 11 1 1.284 1 1 1 1 H50 bmse000735 1 11 1 1.284 1 1 1 1 H54 bmse000735 1 11 1 1.284 1 1 1 1 H55 bmse000735 1 12 1 0.974 1 1 1 1 H51 bmse000735 1 12 1 0.974 1 1 1 1 H52 bmse000735 1 12 1 0.974 1 1 1 1 H53 bmse000735 1 13 1 0.782 1 1 1 1 H46 bmse000735 1 13 1 0.782 1 1 1 1 H47 bmse000735 1 13 1 0.782 1 1 1 1 H48 bmse000735 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000735 1 2 bmse000735 1 3 bmse000735 1 4 bmse000735 1 5 bmse000735 1 6 bmse000735 1 7 bmse000735 1 8 bmse000735 1 9 bmse000735 1 10 bmse000735 1 11 bmse000735 1 12 bmse000735 1 13 bmse000735 1 14 bmse000735 1 15 bmse000735 1 16 bmse000735 1 17 bmse000735 1 18 bmse000735 1 19 bmse000735 1 20 bmse000735 1 21 bmse000735 1 22 bmse000735 1 23 bmse000735 1 24 bmse000735 1 25 bmse000735 1 26 bmse000735 1 27 bmse000735 1 28 bmse000735 1 29 bmse000735 1 30 bmse000735 1 31 bmse000735 1 32 bmse000735 1 33 bmse000735 1 34 bmse000735 1 35 bmse000735 1 36 bmse000735 1 37 bmse000735 1 38 bmse000735 1 39 bmse000735 1 40 bmse000735 1 41 bmse000735 1 42 bmse000735 1 43 bmse000735 1 44 bmse000735 1 45 bmse000735 1 46 bmse000735 1 47 bmse000735 1 48 bmse000735 1 49 bmse000735 1 50 bmse000735 1 51 bmse000735 1 52 bmse000735 1 53 bmse000735 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 15.162 Height bmse000735 1 2 4.793 Height bmse000735 1 3 14.348 Height bmse000735 1 4 16.607 Height bmse000735 1 5 16.732 Height bmse000735 1 6 100.592 Height bmse000735 1 7 5.674 Height bmse000735 1 8 10.662 Height bmse000735 1 9 5.723 Height bmse000735 1 10 6.058 Height bmse000735 1 11 6.426 Height bmse000735 1 12 5.585 Height bmse000735 1 13 5.133 Height bmse000735 1 14 6.417 Height bmse000735 1 15 5.563 Height bmse000735 1 16 6.913 Height bmse000735 1 17 8.491 Height bmse000735 1 18 1.196 Height bmse000735 1 19 4.303 Height bmse000735 1 20 3.205 Height bmse000735 1 21 4.036 Height bmse000735 1 22 2.096 Height bmse000735 1 23 1.530 Height bmse000735 1 24 2.108 Height bmse000735 1 25 4.536 Height bmse000735 1 26 7.056 Height bmse000735 1 27 7.875 Height bmse000735 1 28 12.383 Height bmse000735 1 29 11.779 Height bmse000735 1 30 11.847 Height bmse000735 1 31 2.941 Height bmse000735 1 32 5.788 Height bmse000735 1 33 11.467 Height bmse000735 1 34 11.553 Height bmse000735 1 35 12.305 Height bmse000735 1 36 9.202 Height bmse000735 1 37 6.801 Height bmse000735 1 38 4.020 Height bmse000735 1 39 3.808 Height bmse000735 1 40 6.250 Height bmse000735 1 41 6.777 Height bmse000735 1 42 14.441 Height bmse000735 1 43 10.783 Height bmse000735 1 44 17.098 Height bmse000735 1 45 15.851 Height bmse000735 1 46 5.036 Height bmse000735 1 47 4.896 Height bmse000735 1 48 4.378 Height bmse000735 1 49 9.172 Height bmse000735 1 50 14.240 Height bmse000735 1 51 11.961 Height bmse000735 1 52 80.178 Height bmse000735 1 53 81.716 Height bmse000735 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 5.902 bmse000735 1 2 1 4.995 bmse000735 1 3 1 4.958 bmse000735 1 4 1 4.922 bmse000735 1 5 1 4.921 bmse000735 1 6 1 4.904 bmse000735 1 7 1 4.886 bmse000735 1 8 1 4.048 bmse000735 1 9 1 3.400 bmse000735 1 10 1 3.392 bmse000735 1 11 1 3.376 bmse000735 1 12 1 3.368 bmse000735 1 13 1 3.344 bmse000735 1 14 1 3.332 bmse000735 1 15 1 3.325 bmse000735 1 16 1 3.310 bmse000735 1 17 1 3.304 bmse000735 1 18 1 2.173 bmse000735 1 19 1 2.152 bmse000735 1 20 1 2.137 bmse000735 1 21 1 2.131 bmse000735 1 22 1 2.120 bmse000735 1 23 1 2.111 bmse000735 1 24 1 2.007 bmse000735 1 25 1 1.985 bmse000735 1 26 1 1.967 bmse000735 1 27 1 1.960 bmse000735 1 28 1 1.943 bmse000735 1 29 1 1.935 bmse000735 1 30 1 1.911 bmse000735 1 31 1 1.886 bmse000735 1 32 1 1.797 bmse000735 1 33 1 1.769 bmse000735 1 34 1 1.752 bmse000735 1 35 1 1.746 bmse000735 1 36 1 1.729 bmse000735 1 37 1 1.723 bmse000735 1 38 1 1.704 bmse000735 1 39 1 1.697 bmse000735 1 40 1 1.643 bmse000735 1 41 1 1.636 bmse000735 1 42 1 1.621 bmse000735 1 43 1 1.596 bmse000735 1 44 1 1.507 bmse000735 1 45 1 1.492 bmse000735 1 46 1 1.348 bmse000735 1 47 1 1.320 bmse000735 1 48 1 1.308 bmse000735 1 49 1 1.283 bmse000735 1 50 1 1.264 bmse000735 1 51 1 1.242 bmse000735 1 52 1 0.973 bmse000735 1 53 1 0.782 bmse000735 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 bmse000735 _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 bmse000735 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 bmse000735 2 2 $software_2 bmse000735 2 3 $software_3 bmse000735 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000735 2 2 bmse000735 2 3 bmse000735 2 4 bmse000735 2 5 bmse000735 2 6 bmse000735 2 7 bmse000735 2 8 bmse000735 2 9 bmse000735 2 10 bmse000735 2 11 bmse000735 2 12 bmse000735 2 13 bmse000735 2 14 bmse000735 2 15 bmse000735 2 16 bmse000735 2 17 bmse000735 2 18 bmse000735 2 19 bmse000735 2 20 bmse000735 2 21 bmse000735 2 22 bmse000735 2 23 bmse000735 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 1 178.56 bmse000735 2 2 1 177.365 bmse000735 2 3 1 117.751 bmse000735 2 4 1 86.861 bmse000735 2 5 1 75.677 bmse000735 2 6 1 75.478 bmse000735 2 7 1 67.608 bmse000735 2 8 1 57.309 bmse000735 2 9 1 47.041 bmse000735 2 10 1 42.165 bmse000735 2 11 1 37.469 bmse000735 2 12 1 36.364 bmse000735 2 13 1 34.113 bmse000735 2 14 1 33.509 bmse000735 2 15 1 33.413 bmse000735 2 16 1 30.839 bmse000735 2 17 1 30.814 bmse000735 2 18 1 28.465 bmse000735 2 19 1 28.381 bmse000735 2 20 1 27.797 bmse000735 2 21 1 24.255 bmse000735 2 22 1 22.783 bmse000735 2 23 1 9.931 bmse000735 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 1 178.56 1 1 1 1 C25 bmse000735 2 2 1 177.365 1 1 1 1 C28 bmse000735 2 3 1 117.751 1 1 1 1 C27 bmse000735 2 4 1 86.861 1 1 1 1 C6 bmse000735 2 5 1 75.677 1 1 1 1 C11 bmse000735 2 6 1 75.478 1 1 1 1 C26 bmse000735 2 7 1 67.608 1 1 1 1 C24 bmse000735 2 8 1 57.309 1 1 1 1 C8 bmse000735 2 9 1 47.041 1 1 1 1 C14 bmse000735 2 10 1 42.165 1 1 1 1 C7 bmse000735 2 11 1 37.469 1 1 1 1 C9 bmse000735 2 11 1 37.469 1 1 1 1 C12 bmse000735 2 11 1 37.469 1 1 1 1 C13 bmse000735 2 11 1 37.469 1 1 1 1 C15 bmse000735 2 11 1 37.469 1 1 1 1 C16 bmse000735 2 11 1 37.469 1 1 1 1 C17 bmse000735 2 11 1 37.469 1 1 1 1 C18 bmse000735 2 11 1 37.469 1 1 1 1 C19 bmse000735 2 11 1 37.469 1 1 1 1 C21 bmse000735 2 11 1 37.469 1 1 1 1 C23 bmse000735 2 12 1 36.364 1 1 1 1 C10 bmse000735 2 13 1 34.113 1 1 1 1 C9 bmse000735 2 13 1 34.113 1 1 1 1 C12 bmse000735 2 13 1 34.113 1 1 1 1 C13 bmse000735 2 13 1 34.113 1 1 1 1 C15 bmse000735 2 13 1 34.113 1 1 1 1 C16 bmse000735 2 13 1 34.113 1 1 1 1 C17 bmse000735 2 13 1 34.113 1 1 1 1 C18 bmse000735 2 13 1 34.113 1 1 1 1 C19 bmse000735 2 13 1 34.113 1 1 1 1 C21 bmse000735 2 13 1 34.113 1 1 1 1 C23 bmse000735 2 14 1 33.509 1 1 1 1 C9 bmse000735 2 14 1 33.509 1 1 1 1 C12 bmse000735 2 14 1 33.509 1 1 1 1 C13 bmse000735 2 14 1 33.509 1 1 1 1 C15 bmse000735 2 14 1 33.509 1 1 1 1 C16 bmse000735 2 14 1 33.509 1 1 1 1 C17 bmse000735 2 14 1 33.509 1 1 1 1 C18 bmse000735 2 14 1 33.509 1 1 1 1 C19 bmse000735 2 14 1 33.509 1 1 1 1 C21 bmse000735 2 14 1 33.509 1 1 1 1 C23 bmse000735 2 15 1 33.413 1 1 1 1 C9 bmse000735 2 15 1 33.413 1 1 1 1 C12 bmse000735 2 15 1 33.413 1 1 1 1 C13 bmse000735 2 15 1 33.413 1 1 1 1 C15 bmse000735 2 15 1 33.413 1 1 1 1 C16 bmse000735 2 15 1 33.413 1 1 1 1 C17 bmse000735 2 15 1 33.413 1 1 1 1 C18 bmse000735 2 15 1 33.413 1 1 1 1 C19 bmse000735 2 15 1 33.413 1 1 1 1 C21 bmse000735 2 15 1 33.413 1 1 1 1 C23 bmse000735 2 16 1 30.839 1 1 1 1 C9 bmse000735 2 16 1 30.839 1 1 1 1 C12 bmse000735 2 16 1 30.839 1 1 1 1 C13 bmse000735 2 16 1 30.839 1 1 1 1 C15 bmse000735 2 16 1 30.839 1 1 1 1 C16 bmse000735 2 16 1 30.839 1 1 1 1 C17 bmse000735 2 16 1 30.839 1 1 1 1 C18 bmse000735 2 16 1 30.839 1 1 1 1 C19 bmse000735 2 16 1 30.839 1 1 1 1 C21 bmse000735 2 16 1 30.839 1 1 1 1 C23 bmse000735 2 17 1 30.814 1 1 1 1 C9 bmse000735 2 17 1 30.814 1 1 1 1 C12 bmse000735 2 17 1 30.814 1 1 1 1 C13 bmse000735 2 17 1 30.814 1 1 1 1 C15 bmse000735 2 17 1 30.814 1 1 1 1 C16 bmse000735 2 17 1 30.814 1 1 1 1 C17 bmse000735 2 17 1 30.814 1 1 1 1 C18 bmse000735 2 17 1 30.814 1 1 1 1 C19 bmse000735 2 17 1 30.814 1 1 1 1 C21 bmse000735 2 17 1 30.814 1 1 1 1 C23 bmse000735 2 18 1 28.465 1 1 1 1 C9 bmse000735 2 18 1 28.465 1 1 1 1 C12 bmse000735 2 18 1 28.465 1 1 1 1 C13 bmse000735 2 18 1 28.465 1 1 1 1 C15 bmse000735 2 18 1 28.465 1 1 1 1 C16 bmse000735 2 18 1 28.465 1 1 1 1 C17 bmse000735 2 18 1 28.465 1 1 1 1 C18 bmse000735 2 18 1 28.465 1 1 1 1 C19 bmse000735 2 18 1 28.465 1 1 1 1 C21 bmse000735 2 18 1 28.465 1 1 1 1 C23 bmse000735 2 19 1 28.381 1 1 1 1 C9 bmse000735 2 19 1 28.381 1 1 1 1 C12 bmse000735 2 19 1 28.381 1 1 1 1 C13 bmse000735 2 19 1 28.381 1 1 1 1 C15 bmse000735 2 19 1 28.381 1 1 1 1 C16 bmse000735 2 19 1 28.381 1 1 1 1 C17 bmse000735 2 19 1 28.381 1 1 1 1 C18 bmse000735 2 19 1 28.381 1 1 1 1 C19 bmse000735 2 19 1 28.381 1 1 1 1 C21 bmse000735 2 19 1 28.381 1 1 1 1 C23 bmse000735 2 20 1 27.797 1 1 1 1 C9 bmse000735 2 20 1 27.797 1 1 1 1 C12 bmse000735 2 20 1 27.797 1 1 1 1 C13 bmse000735 2 20 1 27.797 1 1 1 1 C15 bmse000735 2 20 1 27.797 1 1 1 1 C16 bmse000735 2 20 1 27.797 1 1 1 1 C17 bmse000735 2 20 1 27.797 1 1 1 1 C18 bmse000735 2 20 1 27.797 1 1 1 1 C19 bmse000735 2 20 1 27.797 1 1 1 1 C21 bmse000735 2 20 1 27.797 1 1 1 1 C23 bmse000735 2 21 1 24.255 1 1 1 1 C22 bmse000735 2 22 1 22.783 1 1 1 1 C9 bmse000735 2 22 1 22.783 1 1 1 1 C12 bmse000735 2 22 1 22.783 1 1 1 1 C13 bmse000735 2 22 1 22.783 1 1 1 1 C15 bmse000735 2 22 1 22.783 1 1 1 1 C16 bmse000735 2 22 1 22.783 1 1 1 1 C17 bmse000735 2 22 1 22.783 1 1 1 1 C18 bmse000735 2 22 1 22.783 1 1 1 1 C19 bmse000735 2 22 1 22.783 1 1 1 1 C21 bmse000735 2 22 1 22.783 1 1 1 1 C23 bmse000735 2 23 1 9.931 1 1 1 1 C20 bmse000735 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000735 2 2 bmse000735 2 3 bmse000735 2 4 bmse000735 2 5 bmse000735 2 6 bmse000735 2 7 bmse000735 2 8 bmse000735 2 9 bmse000735 2 10 bmse000735 2 11 bmse000735 2 12 bmse000735 2 13 bmse000735 2 14 bmse000735 2 15 bmse000735 2 16 bmse000735 2 17 bmse000735 2 18 bmse000735 2 19 bmse000735 2 20 bmse000735 2 21 bmse000735 2 22 bmse000735 2 23 bmse000735 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 3.240 Height bmse000735 2 2 5.010 Height bmse000735 2 3 8.469 Height bmse000735 2 4 8.944 Height bmse000735 2 5 8.604 Height bmse000735 2 6 7.495 Height bmse000735 2 7 9.026 Height bmse000735 2 8 8.033 Height bmse000735 2 9 9.422 Height bmse000735 2 10 7.862 Height bmse000735 2 11 5.598 Height bmse000735 2 12 9.347 Height bmse000735 2 13 7.090 Height bmse000735 2 14 4.945 Height bmse000735 2 15 9.710 Height bmse000735 2 16 8.851 Height bmse000735 2 17 7.759 Height bmse000735 2 18 5.867 Height bmse000735 2 19 8.004 Height bmse000735 2 20 7.443 Height bmse000735 2 21 10.060 Height bmse000735 2 22 7.016 Height bmse000735 2 23 10.267 Height bmse000735 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 1 178.576 bmse000735 2 2 1 177.388 bmse000735 2 3 1 117.766 bmse000735 2 4 1 86.878 bmse000735 2 5 1 75.692 bmse000735 2 6 1 75.483 bmse000735 2 7 1 67.623 bmse000735 2 8 1 57.320 bmse000735 2 9 1 47.056 bmse000735 2 10 1 42.166 bmse000735 2 11 1 37.463 bmse000735 2 12 1 36.378 bmse000735 2 13 1 34.117 bmse000735 2 14 1 33.502 bmse000735 2 15 1 33.427 bmse000735 2 16 1 30.851 bmse000735 2 17 1 30.825 bmse000735 2 18 1 28.475 bmse000735 2 19 1 28.393 bmse000735 2 20 1 27.800 bmse000735 2 21 1 24.263 bmse000735 2 22 1 22.783 bmse000735 2 23 1 9.940 bmse000735 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 bmse000735 _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 bmse000735 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 bmse000735 3 2 $software_2 bmse000735 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000735 3 2 bmse000735 3 3 bmse000735 3 4 bmse000735 3 5 bmse000735 3 6 bmse000735 3 7 bmse000735 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 1 117.75 bmse000735 3 2 1 75.675 bmse000735 3 3 1 67.607 bmse000735 3 4 1 47.04 bmse000735 3 5 1 42.164 bmse000735 3 6 1 37.468 bmse000735 3 7 1 33.412 bmse000735 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 1 117.75 1 1 1 1 C27 bmse000735 3 2 1 75.675 1 1 1 1 C11 bmse000735 3 3 1 67.607 1 1 1 1 C24 bmse000735 3 4 1 47.04 1 1 1 1 C14 bmse000735 3 5 1 42.164 1 1 1 1 C7 bmse000735 3 6 1 37.468 1 1 1 1 C9 bmse000735 3 6 1 37.468 1 1 1 1 C12 bmse000735 3 7 1 33.412 1 1 1 1 C9 bmse000735 3 7 1 33.412 1 1 1 1 C12 bmse000735 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 bmse000735 _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 bmse000735 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 bmse000735 4 2 $software_2 bmse000735 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000735 4 2 bmse000735 4 3 bmse000735 4 4 bmse000735 4 5 bmse000735 4 6 bmse000735 4 7 bmse000735 4 8 bmse000735 4 9 bmse000735 4 10 bmse000735 4 11 bmse000735 4 12 bmse000735 4 13 bmse000735 4 14 bmse000735 4 15 bmse000735 4 16 bmse000735 4 17 bmse000735 4 18 bmse000735 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 1 117.752 positive bmse000735 4 2 1 75.677 positive bmse000735 4 3 1 75.48 negative bmse000735 4 4 1 67.61 positive bmse000735 4 5 1 47.043 positive bmse000735 4 6 1 42.166 positive bmse000735 4 7 1 37.47 positive bmse000735 4 8 1 34.114 negative bmse000735 4 9 1 33.51 negative bmse000735 4 10 1 33.414 positive bmse000735 4 11 1 30.843 negative bmse000735 4 12 1 30.813 negative bmse000735 4 13 1 28.467 negative bmse000735 4 14 1 28.383 negative bmse000735 4 15 1 27.799 negative bmse000735 4 16 1 24.257 positive bmse000735 4 17 1 22.785 negative bmse000735 4 18 1 9.933 positive bmse000735 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 1 117.752 1 1 1 1 C27 bmse000735 4 2 1 75.677 1 1 1 1 C11 bmse000735 4 3 1 75.48 1 1 1 1 C26 bmse000735 4 4 1 67.61 1 1 1 1 C24 bmse000735 4 5 1 47.043 1 1 1 1 C14 bmse000735 4 6 1 42.166 1 1 1 1 C7 bmse000735 4 7 1 37.47 1 1 1 1 C9 bmse000735 4 7 1 37.47 1 1 1 1 C12 bmse000735 4 8 1 34.114 1 1 1 1 C9 bmse000735 4 8 1 34.114 1 1 1 1 C12 bmse000735 4 8 1 34.114 1 1 1 1 C13 bmse000735 4 8 1 34.114 1 1 1 1 C15 bmse000735 4 8 1 34.114 1 1 1 1 C16 bmse000735 4 8 1 34.114 1 1 1 1 C17 bmse000735 4 8 1 34.114 1 1 1 1 C18 bmse000735 4 8 1 34.114 1 1 1 1 C19 bmse000735 4 8 1 34.114 1 1 1 1 C21 bmse000735 4 8 1 34.114 1 1 1 1 C23 bmse000735 4 9 1 33.51 1 1 1 1 C9 bmse000735 4 9 1 33.51 1 1 1 1 C12 bmse000735 4 9 1 33.51 1 1 1 1 C13 bmse000735 4 9 1 33.51 1 1 1 1 C15 bmse000735 4 9 1 33.51 1 1 1 1 C16 bmse000735 4 9 1 33.51 1 1 1 1 C17 bmse000735 4 9 1 33.51 1 1 1 1 C18 bmse000735 4 9 1 33.51 1 1 1 1 C19 bmse000735 4 9 1 33.51 1 1 1 1 C21 bmse000735 4 9 1 33.51 1 1 1 1 C23 bmse000735 4 10 1 33.414 1 1 1 1 C9 bmse000735 4 10 1 33.414 1 1 1 1 C12 bmse000735 4 11 1 30.843 1 1 1 1 C9 bmse000735 4 11 1 30.843 1 1 1 1 C12 bmse000735 4 11 1 30.843 1 1 1 1 C13 bmse000735 4 11 1 30.843 1 1 1 1 C15 bmse000735 4 11 1 30.843 1 1 1 1 C16 bmse000735 4 11 1 30.843 1 1 1 1 C17 bmse000735 4 11 1 30.843 1 1 1 1 C18 bmse000735 4 11 1 30.843 1 1 1 1 C19 bmse000735 4 11 1 30.843 1 1 1 1 C21 bmse000735 4 11 1 30.843 1 1 1 1 C23 bmse000735 4 12 1 30.813 1 1 1 1 C9 bmse000735 4 12 1 30.813 1 1 1 1 C12 bmse000735 4 12 1 30.813 1 1 1 1 C13 bmse000735 4 12 1 30.813 1 1 1 1 C15 bmse000735 4 12 1 30.813 1 1 1 1 C16 bmse000735 4 12 1 30.813 1 1 1 1 C17 bmse000735 4 12 1 30.813 1 1 1 1 C18 bmse000735 4 12 1 30.813 1 1 1 1 C19 bmse000735 4 12 1 30.813 1 1 1 1 C21 bmse000735 4 12 1 30.813 1 1 1 1 C23 bmse000735 4 13 1 28.467 1 1 1 1 C9 bmse000735 4 13 1 28.467 1 1 1 1 C12 bmse000735 4 13 1 28.467 1 1 1 1 C13 bmse000735 4 13 1 28.467 1 1 1 1 C15 bmse000735 4 13 1 28.467 1 1 1 1 C16 bmse000735 4 13 1 28.467 1 1 1 1 C17 bmse000735 4 13 1 28.467 1 1 1 1 C18 bmse000735 4 13 1 28.467 1 1 1 1 C19 bmse000735 4 13 1 28.467 1 1 1 1 C21 bmse000735 4 13 1 28.467 1 1 1 1 C23 bmse000735 4 14 1 28.383 1 1 1 1 C9 bmse000735 4 14 1 28.383 1 1 1 1 C12 bmse000735 4 14 1 28.383 1 1 1 1 C13 bmse000735 4 14 1 28.383 1 1 1 1 C15 bmse000735 4 14 1 28.383 1 1 1 1 C16 bmse000735 4 14 1 28.383 1 1 1 1 C17 bmse000735 4 14 1 28.383 1 1 1 1 C18 bmse000735 4 14 1 28.383 1 1 1 1 C19 bmse000735 4 14 1 28.383 1 1 1 1 C21 bmse000735 4 14 1 28.383 1 1 1 1 C23 bmse000735 4 15 1 27.799 1 1 1 1 C9 bmse000735 4 15 1 27.799 1 1 1 1 C12 bmse000735 4 15 1 27.799 1 1 1 1 C13 bmse000735 4 15 1 27.799 1 1 1 1 C15 bmse000735 4 15 1 27.799 1 1 1 1 C16 bmse000735 4 15 1 27.799 1 1 1 1 C17 bmse000735 4 15 1 27.799 1 1 1 1 C18 bmse000735 4 15 1 27.799 1 1 1 1 C19 bmse000735 4 15 1 27.799 1 1 1 1 C21 bmse000735 4 15 1 27.799 1 1 1 1 C23 bmse000735 4 16 1 24.257 1 1 1 1 C22 bmse000735 4 17 1 22.785 1 1 1 1 C9 bmse000735 4 17 1 22.785 1 1 1 1 C12 bmse000735 4 17 1 22.785 1 1 1 1 C13 bmse000735 4 17 1 22.785 1 1 1 1 C15 bmse000735 4 17 1 22.785 1 1 1 1 C16 bmse000735 4 17 1 22.785 1 1 1 1 C17 bmse000735 4 17 1 22.785 1 1 1 1 C18 bmse000735 4 17 1 22.785 1 1 1 1 C19 bmse000735 4 17 1 22.785 1 1 1 1 C21 bmse000735 4 17 1 22.785 1 1 1 1 C23 bmse000735 4 18 1 9.933 1 1 1 1 C20 bmse000735 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000735 _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 bmse000735 5 2 C 13 'Full C' 18854.049891114 bmse000735 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 bmse000735 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000735 5 2 bmse000735 5 3 bmse000735 5 4 bmse000735 5 5 bmse000735 5 6 bmse000735 5 7 bmse000735 5 8 bmse000735 5 9 bmse000735 5 10 bmse000735 5 11 bmse000735 5 12 bmse000735 5 13 bmse000735 5 14 bmse000735 5 15 bmse000735 5 16 bmse000735 5 17 bmse000735 5 18 bmse000735 5 19 bmse000735 5 20 bmse000735 5 21 bmse000735 5 22 bmse000735 5 23 bmse000735 5 24 bmse000735 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 5.933 1JCH bmse000735 5 1 2 117.488 1JCH bmse000735 5 2 1 3.406 1JCH bmse000735 5 2 2 75.624 1JCH bmse000735 5 3 1 4.967 1JCH bmse000735 5 3 2 75.466 1JCH bmse000735 5 4 1 4.065 1JCH bmse000735 5 4 2 67.584 1JCH bmse000735 5 5 1 3.341 1JCH bmse000735 5 5 2 46.83 1JCH bmse000735 5 6 1 1.636 1JCH bmse000735 5 6 2 41.978 1JCH bmse000735 5 7 1 1.795 1JCH bmse000735 5 7 2 37.308 1JCH bmse000735 5 8 1 1.353 1JCH bmse000735 5 8 2 33.952 1JCH bmse000735 5 9 1 1.959 1JCH bmse000735 5 9 2 33.49 1JCH bmse000735 5 10 1 1.77 1JCH bmse000735 5 10 2 33.356 1JCH bmse000735 5 11 1 2.175 1JCH bmse000735 5 11 2 30.702 1JCH bmse000735 5 12 1 1.626 1JCH bmse000735 5 12 2 30.644 1JCH bmse000735 5 13 1 1.505 1JCH bmse000735 5 13 2 30.702 1JCH bmse000735 5 14 1 1.289 1JCH bmse000735 5 14 2 30.675 1JCH bmse000735 5 15 1 1.624 1JCH bmse000735 5 15 2 28.362 1JCH bmse000735 5 16 1 1.519 1JCH bmse000735 5 16 2 28.335 1JCH bmse000735 5 17 1 2.166 1JCH bmse000735 5 17 2 28.247 1JCH bmse000735 5 18 1 1.95 1JCH bmse000735 5 18 2 28.24 1JCH bmse000735 5 19 1 1.922 1JCH bmse000735 5 19 2 27.665 1JCH bmse000735 5 20 1 1.273 1JCH bmse000735 5 20 2 27.665 1JCH bmse000735 5 21 1 0.977 1JCH bmse000735 5 21 2 24.13 1JCH bmse000735 5 22 1 1.768 1JCH bmse000735 5 22 2 22.646 1JCH bmse000735 5 23 1 1.265 1JCH bmse000735 5 23 2 22.646 1JCH bmse000735 5 24 1 0.793 1JCH bmse000735 5 24 2 9.914 1JCH bmse000735 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 5.933 1 1 1 1 H61 bmse000735 5 1 2 117.488 1 1 1 1 C27 bmse000735 5 2 1 3.406 1 1 1 1 H31 bmse000735 5 2 2 75.624 1 1 1 1 C11 bmse000735 5 3 1 4.967 1 1 1 1 H59 bmse000735 5 3 1 4.967 1 1 1 1 H60 bmse000735 5 3 2 75.466 1 1 1 1 C26 bmse000735 5 4 1 4.065 1 1 1 1 H56 bmse000735 5 4 2 67.584 1 1 1 1 C24 bmse000735 5 5 1 3.341 1 1 1 1 H35 bmse000735 5 5 2 46.83 1 1 1 1 C14 bmse000735 5 6 1 1.636 1 1 1 1 H29 bmse000735 5 6 2 41.978 1 1 1 1 C7 bmse000735 5 7 1 1.795 1 1 1 1 H30 bmse000735 5 7 1 1.795 1 1 1 1 H32 bmse000735 5 7 2 37.308 1 1 1 1 C9 bmse000735 5 7 2 37.308 1 1 1 1 C12 bmse000735 5 8 1 1.353 1 1 1 1 H29 bmse000735 5 8 1 1.353 1 1 1 1 H30 bmse000735 5 8 1 1.353 1 1 1 1 H32 bmse000735 5 8 1 1.353 1 1 1 1 H33 bmse000735 5 8 1 1.353 1 1 1 1 H34 bmse000735 5 8 1 1.353 1 1 1 1 H36 bmse000735 5 8 1 1.353 1 1 1 1 H37 bmse000735 5 8 1 1.353 1 1 1 1 H38 bmse000735 5 8 1 1.353 1 1 1 1 H39 bmse000735 5 8 1 1.353 1 1 1 1 H40 bmse000735 5 8 1 1.353 1 1 1 1 H41 bmse000735 5 8 1 1.353 1 1 1 1 H42 bmse000735 5 8 1 1.353 1 1 1 1 H43 bmse000735 5 8 1 1.353 1 1 1 1 H44 bmse000735 5 8 1 1.353 1 1 1 1 H45 bmse000735 5 8 1 1.353 1 1 1 1 H49 bmse000735 5 8 1 1.353 1 1 1 1 H50 bmse000735 5 8 1 1.353 1 1 1 1 H54 bmse000735 5 8 1 1.353 1 1 1 1 H55 bmse000735 5 8 2 33.952 1 1 1 1 C9 bmse000735 5 8 2 33.952 1 1 1 1 C9 bmse000735 5 8 2 33.952 1 1 1 1 C12 bmse000735 5 8 2 33.952 1 1 1 1 C12 bmse000735 5 8 2 33.952 1 1 1 1 C13 bmse000735 5 8 2 33.952 1 1 1 1 C15 bmse000735 5 8 2 33.952 1 1 1 1 C16 bmse000735 5 8 2 33.952 1 1 1 1 C17 bmse000735 5 8 2 33.952 1 1 1 1 C18 bmse000735 5 8 2 33.952 1 1 1 1 C19 bmse000735 5 8 2 33.952 1 1 1 1 C21 bmse000735 5 8 2 33.952 1 1 1 1 C23 bmse000735 5 9 1 1.959 1 1 1 1 H29 bmse000735 5 9 1 1.959 1 1 1 1 H30 bmse000735 5 9 1 1.959 1 1 1 1 H32 bmse000735 5 9 1 1.959 1 1 1 1 H33 bmse000735 5 9 1 1.959 1 1 1 1 H34 bmse000735 5 9 1 1.959 1 1 1 1 H36 bmse000735 5 9 1 1.959 1 1 1 1 H37 bmse000735 5 9 1 1.959 1 1 1 1 H38 bmse000735 5 9 1 1.959 1 1 1 1 H39 bmse000735 5 9 1 1.959 1 1 1 1 H40 bmse000735 5 9 1 1.959 1 1 1 1 H41 bmse000735 5 9 1 1.959 1 1 1 1 H42 bmse000735 5 9 1 1.959 1 1 1 1 H43 bmse000735 5 9 1 1.959 1 1 1 1 H44 bmse000735 5 9 1 1.959 1 1 1 1 H45 bmse000735 5 9 1 1.959 1 1 1 1 H49 bmse000735 5 9 1 1.959 1 1 1 1 H50 bmse000735 5 9 1 1.959 1 1 1 1 H54 bmse000735 5 9 1 1.959 1 1 1 1 H55 bmse000735 5 9 2 33.49 1 1 1 1 C9 bmse000735 5 9 2 33.49 1 1 1 1 C9 bmse000735 5 9 2 33.49 1 1 1 1 C12 bmse000735 5 9 2 33.49 1 1 1 1 C12 bmse000735 5 9 2 33.49 1 1 1 1 C13 bmse000735 5 9 2 33.49 1 1 1 1 C15 bmse000735 5 9 2 33.49 1 1 1 1 C16 bmse000735 5 9 2 33.49 1 1 1 1 C17 bmse000735 5 9 2 33.49 1 1 1 1 C18 bmse000735 5 9 2 33.49 1 1 1 1 C19 bmse000735 5 9 2 33.49 1 1 1 1 C21 bmse000735 5 9 2 33.49 1 1 1 1 C23 bmse000735 5 10 1 1.77 1 1 1 1 H29 bmse000735 5 10 1 1.77 1 1 1 1 H30 bmse000735 5 10 1 1.77 1 1 1 1 H32 bmse000735 5 10 1 1.77 1 1 1 1 H33 bmse000735 5 10 1 1.77 1 1 1 1 H34 bmse000735 5 10 1 1.77 1 1 1 1 H36 bmse000735 5 10 1 1.77 1 1 1 1 H37 bmse000735 5 10 1 1.77 1 1 1 1 H38 bmse000735 5 10 1 1.77 1 1 1 1 H39 bmse000735 5 10 1 1.77 1 1 1 1 H40 bmse000735 5 10 1 1.77 1 1 1 1 H41 bmse000735 5 10 1 1.77 1 1 1 1 H42 bmse000735 5 10 1 1.77 1 1 1 1 H43 bmse000735 5 10 1 1.77 1 1 1 1 H44 bmse000735 5 10 1 1.77 1 1 1 1 H45 bmse000735 5 10 1 1.77 1 1 1 1 H49 bmse000735 5 10 1 1.77 1 1 1 1 H50 bmse000735 5 10 1 1.77 1 1 1 1 H54 bmse000735 5 10 1 1.77 1 1 1 1 H55 bmse000735 5 10 2 33.356 1 1 1 1 C9 bmse000735 5 10 2 33.356 1 1 1 1 C9 bmse000735 5 10 2 33.356 1 1 1 1 C12 bmse000735 5 10 2 33.356 1 1 1 1 C12 bmse000735 5 10 2 33.356 1 1 1 1 C13 bmse000735 5 10 2 33.356 1 1 1 1 C15 bmse000735 5 10 2 33.356 1 1 1 1 C16 bmse000735 5 10 2 33.356 1 1 1 1 C17 bmse000735 5 10 2 33.356 1 1 1 1 C18 bmse000735 5 10 2 33.356 1 1 1 1 C19 bmse000735 5 10 2 33.356 1 1 1 1 C21 bmse000735 5 10 2 33.356 1 1 1 1 C23 bmse000735 5 11 1 2.175 1 1 1 1 H29 bmse000735 5 11 1 2.175 1 1 1 1 H30 bmse000735 5 11 1 2.175 1 1 1 1 H32 bmse000735 5 11 1 2.175 1 1 1 1 H33 bmse000735 5 11 1 2.175 1 1 1 1 H34 bmse000735 5 11 1 2.175 1 1 1 1 H36 bmse000735 5 11 1 2.175 1 1 1 1 H37 bmse000735 5 11 1 2.175 1 1 1 1 H38 bmse000735 5 11 1 2.175 1 1 1 1 H39 bmse000735 5 11 1 2.175 1 1 1 1 H40 bmse000735 5 11 1 2.175 1 1 1 1 H41 bmse000735 5 11 1 2.175 1 1 1 1 H42 bmse000735 5 11 1 2.175 1 1 1 1 H43 bmse000735 5 11 1 2.175 1 1 1 1 H44 bmse000735 5 11 1 2.175 1 1 1 1 H45 bmse000735 5 11 1 2.175 1 1 1 1 H49 bmse000735 5 11 1 2.175 1 1 1 1 H50 bmse000735 5 11 1 2.175 1 1 1 1 H54 bmse000735 5 11 1 2.175 1 1 1 1 H55 bmse000735 5 11 2 30.702 1 1 1 1 C9 bmse000735 5 11 2 30.702 1 1 1 1 C12 bmse000735 5 11 2 30.702 1 1 1 1 C13 bmse000735 5 11 2 30.702 1 1 1 1 C15 bmse000735 5 11 2 30.702 1 1 1 1 C16 bmse000735 5 11 2 30.702 1 1 1 1 C17 bmse000735 5 11 2 30.702 1 1 1 1 C18 bmse000735 5 11 2 30.702 1 1 1 1 C19 bmse000735 5 11 2 30.702 1 1 1 1 C21 bmse000735 5 11 2 30.702 1 1 1 1 C23 bmse000735 5 12 1 1.626 1 1 1 1 H29 bmse000735 5 12 1 1.626 1 1 1 1 H30 bmse000735 5 12 1 1.626 1 1 1 1 H32 bmse000735 5 12 1 1.626 1 1 1 1 H33 bmse000735 5 12 1 1.626 1 1 1 1 H34 bmse000735 5 12 1 1.626 1 1 1 1 H36 bmse000735 5 12 1 1.626 1 1 1 1 H37 bmse000735 5 12 1 1.626 1 1 1 1 H38 bmse000735 5 12 1 1.626 1 1 1 1 H39 bmse000735 5 12 1 1.626 1 1 1 1 H40 bmse000735 5 12 1 1.626 1 1 1 1 H41 bmse000735 5 12 1 1.626 1 1 1 1 H42 bmse000735 5 12 1 1.626 1 1 1 1 H43 bmse000735 5 12 1 1.626 1 1 1 1 H44 bmse000735 5 12 1 1.626 1 1 1 1 H45 bmse000735 5 12 1 1.626 1 1 1 1 H49 bmse000735 5 12 1 1.626 1 1 1 1 H50 bmse000735 5 12 1 1.626 1 1 1 1 H54 bmse000735 5 12 1 1.626 1 1 1 1 H55 bmse000735 5 12 2 30.644 1 1 1 1 C9 bmse000735 5 12 2 30.644 1 1 1 1 C12 bmse000735 5 12 2 30.644 1 1 1 1 C13 bmse000735 5 12 2 30.644 1 1 1 1 C15 bmse000735 5 12 2 30.644 1 1 1 1 C16 bmse000735 5 12 2 30.644 1 1 1 1 C17 bmse000735 5 12 2 30.644 1 1 1 1 C18 bmse000735 5 12 2 30.644 1 1 1 1 C19 bmse000735 5 12 2 30.644 1 1 1 1 C21 bmse000735 5 12 2 30.644 1 1 1 1 C23 bmse000735 5 13 1 1.505 1 1 1 1 H29 bmse000735 5 13 1 1.505 1 1 1 1 H30 bmse000735 5 13 1 1.505 1 1 1 1 H32 bmse000735 5 13 1 1.505 1 1 1 1 H33 bmse000735 5 13 1 1.505 1 1 1 1 H34 bmse000735 5 13 1 1.505 1 1 1 1 H36 bmse000735 5 13 1 1.505 1 1 1 1 H37 bmse000735 5 13 1 1.505 1 1 1 1 H38 bmse000735 5 13 1 1.505 1 1 1 1 H39 bmse000735 5 13 1 1.505 1 1 1 1 H40 bmse000735 5 13 1 1.505 1 1 1 1 H41 bmse000735 5 13 1 1.505 1 1 1 1 H42 bmse000735 5 13 1 1.505 1 1 1 1 H43 bmse000735 5 13 1 1.505 1 1 1 1 H44 bmse000735 5 13 1 1.505 1 1 1 1 H45 bmse000735 5 13 1 1.505 1 1 1 1 H49 bmse000735 5 13 1 1.505 1 1 1 1 H50 bmse000735 5 13 1 1.505 1 1 1 1 H54 bmse000735 5 13 1 1.505 1 1 1 1 H55 bmse000735 5 13 2 30.702 1 1 1 1 C9 bmse000735 5 13 2 30.702 1 1 1 1 C12 bmse000735 5 13 2 30.702 1 1 1 1 C13 bmse000735 5 13 2 30.702 1 1 1 1 C15 bmse000735 5 13 2 30.702 1 1 1 1 C16 bmse000735 5 13 2 30.702 1 1 1 1 C17 bmse000735 5 13 2 30.702 1 1 1 1 C18 bmse000735 5 13 2 30.702 1 1 1 1 C19 bmse000735 5 13 2 30.702 1 1 1 1 C21 bmse000735 5 13 2 30.702 1 1 1 1 C23 bmse000735 5 14 1 1.289 1 1 1 1 H29 bmse000735 5 14 1 1.289 1 1 1 1 H30 bmse000735 5 14 1 1.289 1 1 1 1 H32 bmse000735 5 14 1 1.289 1 1 1 1 H33 bmse000735 5 14 1 1.289 1 1 1 1 H34 bmse000735 5 14 1 1.289 1 1 1 1 H36 bmse000735 5 14 1 1.289 1 1 1 1 H37 bmse000735 5 14 1 1.289 1 1 1 1 H38 bmse000735 5 14 1 1.289 1 1 1 1 H39 bmse000735 5 14 1 1.289 1 1 1 1 H40 bmse000735 5 14 1 1.289 1 1 1 1 H41 bmse000735 5 14 1 1.289 1 1 1 1 H42 bmse000735 5 14 1 1.289 1 1 1 1 H43 bmse000735 5 14 1 1.289 1 1 1 1 H44 bmse000735 5 14 1 1.289 1 1 1 1 H45 bmse000735 5 14 1 1.289 1 1 1 1 H49 bmse000735 5 14 1 1.289 1 1 1 1 H50 bmse000735 5 14 1 1.289 1 1 1 1 H54 bmse000735 5 14 1 1.289 1 1 1 1 H55 bmse000735 5 14 2 30.675 1 1 1 1 C9 bmse000735 5 14 2 30.675 1 1 1 1 C12 bmse000735 5 14 2 30.675 1 1 1 1 C13 bmse000735 5 14 2 30.675 1 1 1 1 C15 bmse000735 5 14 2 30.675 1 1 1 1 C16 bmse000735 5 14 2 30.675 1 1 1 1 C17 bmse000735 5 14 2 30.675 1 1 1 1 C18 bmse000735 5 14 2 30.675 1 1 1 1 C19 bmse000735 5 14 2 30.675 1 1 1 1 C21 bmse000735 5 14 2 30.675 1 1 1 1 C23 bmse000735 5 15 1 1.624 1 1 1 1 H29 bmse000735 5 15 1 1.624 1 1 1 1 H30 bmse000735 5 15 1 1.624 1 1 1 1 H32 bmse000735 5 15 1 1.624 1 1 1 1 H33 bmse000735 5 15 1 1.624 1 1 1 1 H34 bmse000735 5 15 1 1.624 1 1 1 1 H36 bmse000735 5 15 1 1.624 1 1 1 1 H37 bmse000735 5 15 1 1.624 1 1 1 1 H38 bmse000735 5 15 1 1.624 1 1 1 1 H39 bmse000735 5 15 1 1.624 1 1 1 1 H40 bmse000735 5 15 1 1.624 1 1 1 1 H41 bmse000735 5 15 1 1.624 1 1 1 1 H42 bmse000735 5 15 1 1.624 1 1 1 1 H43 bmse000735 5 15 1 1.624 1 1 1 1 H44 bmse000735 5 15 1 1.624 1 1 1 1 H45 bmse000735 5 15 1 1.624 1 1 1 1 H49 bmse000735 5 15 1 1.624 1 1 1 1 H50 bmse000735 5 15 1 1.624 1 1 1 1 H54 bmse000735 5 15 1 1.624 1 1 1 1 H55 bmse000735 5 15 2 28.362 1 1 1 1 C9 bmse000735 5 15 2 28.362 1 1 1 1 C12 bmse000735 5 15 2 28.362 1 1 1 1 C13 bmse000735 5 15 2 28.362 1 1 1 1 C15 bmse000735 5 15 2 28.362 1 1 1 1 C16 bmse000735 5 15 2 28.362 1 1 1 1 C17 bmse000735 5 15 2 28.362 1 1 1 1 C18 bmse000735 5 15 2 28.362 1 1 1 1 C19 bmse000735 5 15 2 28.362 1 1 1 1 C21 bmse000735 5 15 2 28.362 1 1 1 1 C23 bmse000735 5 16 1 1.519 1 1 1 1 H29 bmse000735 5 16 1 1.519 1 1 1 1 H30 bmse000735 5 16 1 1.519 1 1 1 1 H32 bmse000735 5 16 1 1.519 1 1 1 1 H33 bmse000735 5 16 1 1.519 1 1 1 1 H34 bmse000735 5 16 1 1.519 1 1 1 1 H36 bmse000735 5 16 1 1.519 1 1 1 1 H37 bmse000735 5 16 1 1.519 1 1 1 1 H38 bmse000735 5 16 1 1.519 1 1 1 1 H39 bmse000735 5 16 1 1.519 1 1 1 1 H40 bmse000735 5 16 1 1.519 1 1 1 1 H41 bmse000735 5 16 1 1.519 1 1 1 1 H42 bmse000735 5 16 1 1.519 1 1 1 1 H43 bmse000735 5 16 1 1.519 1 1 1 1 H44 bmse000735 5 16 1 1.519 1 1 1 1 H45 bmse000735 5 16 1 1.519 1 1 1 1 H49 bmse000735 5 16 1 1.519 1 1 1 1 H50 bmse000735 5 16 1 1.519 1 1 1 1 H54 bmse000735 5 16 1 1.519 1 1 1 1 H55 bmse000735 5 16 2 28.335 1 1 1 1 C9 bmse000735 5 16 2 28.335 1 1 1 1 C12 bmse000735 5 16 2 28.335 1 1 1 1 C13 bmse000735 5 16 2 28.335 1 1 1 1 C15 bmse000735 5 16 2 28.335 1 1 1 1 C16 bmse000735 5 16 2 28.335 1 1 1 1 C17 bmse000735 5 16 2 28.335 1 1 1 1 C18 bmse000735 5 16 2 28.335 1 1 1 1 C19 bmse000735 5 16 2 28.335 1 1 1 1 C21 bmse000735 5 16 2 28.335 1 1 1 1 C23 bmse000735 5 17 1 2.166 1 1 1 1 H29 bmse000735 5 17 1 2.166 1 1 1 1 H30 bmse000735 5 17 1 2.166 1 1 1 1 H32 bmse000735 5 17 1 2.166 1 1 1 1 H33 bmse000735 5 17 1 2.166 1 1 1 1 H34 bmse000735 5 17 1 2.166 1 1 1 1 H36 bmse000735 5 17 1 2.166 1 1 1 1 H37 bmse000735 5 17 1 2.166 1 1 1 1 H38 bmse000735 5 17 1 2.166 1 1 1 1 H39 bmse000735 5 17 1 2.166 1 1 1 1 H40 bmse000735 5 17 1 2.166 1 1 1 1 H41 bmse000735 5 17 1 2.166 1 1 1 1 H42 bmse000735 5 17 1 2.166 1 1 1 1 H43 bmse000735 5 17 1 2.166 1 1 1 1 H44 bmse000735 5 17 1 2.166 1 1 1 1 H45 bmse000735 5 17 1 2.166 1 1 1 1 H49 bmse000735 5 17 1 2.166 1 1 1 1 H50 bmse000735 5 17 1 2.166 1 1 1 1 H54 bmse000735 5 17 1 2.166 1 1 1 1 H55 bmse000735 5 17 2 28.247 1 1 1 1 C9 bmse000735 5 17 2 28.247 1 1 1 1 C12 bmse000735 5 17 2 28.247 1 1 1 1 C13 bmse000735 5 17 2 28.247 1 1 1 1 C15 bmse000735 5 17 2 28.247 1 1 1 1 C16 bmse000735 5 17 2 28.247 1 1 1 1 C17 bmse000735 5 17 2 28.247 1 1 1 1 C18 bmse000735 5 17 2 28.247 1 1 1 1 C19 bmse000735 5 17 2 28.247 1 1 1 1 C21 bmse000735 5 17 2 28.247 1 1 1 1 C23 bmse000735 5 18 1 1.95 1 1 1 1 H29 bmse000735 5 18 1 1.95 1 1 1 1 H30 bmse000735 5 18 1 1.95 1 1 1 1 H32 bmse000735 5 18 1 1.95 1 1 1 1 H33 bmse000735 5 18 1 1.95 1 1 1 1 H34 bmse000735 5 18 1 1.95 1 1 1 1 H36 bmse000735 5 18 1 1.95 1 1 1 1 H37 bmse000735 5 18 1 1.95 1 1 1 1 H38 bmse000735 5 18 1 1.95 1 1 1 1 H39 bmse000735 5 18 1 1.95 1 1 1 1 H40 bmse000735 5 18 1 1.95 1 1 1 1 H41 bmse000735 5 18 1 1.95 1 1 1 1 H42 bmse000735 5 18 1 1.95 1 1 1 1 H43 bmse000735 5 18 1 1.95 1 1 1 1 H44 bmse000735 5 18 1 1.95 1 1 1 1 H45 bmse000735 5 18 1 1.95 1 1 1 1 H49 bmse000735 5 18 1 1.95 1 1 1 1 H50 bmse000735 5 18 1 1.95 1 1 1 1 H54 bmse000735 5 18 1 1.95 1 1 1 1 H55 bmse000735 5 18 2 28.24 1 1 1 1 C9 bmse000735 5 18 2 28.24 1 1 1 1 C12 bmse000735 5 18 2 28.24 1 1 1 1 C13 bmse000735 5 18 2 28.24 1 1 1 1 C15 bmse000735 5 18 2 28.24 1 1 1 1 C16 bmse000735 5 18 2 28.24 1 1 1 1 C17 bmse000735 5 18 2 28.24 1 1 1 1 C18 bmse000735 5 18 2 28.24 1 1 1 1 C19 bmse000735 5 18 2 28.24 1 1 1 1 C21 bmse000735 5 18 2 28.24 1 1 1 1 C23 bmse000735 5 19 1 1.922 1 1 1 1 H29 bmse000735 5 19 1 1.922 1 1 1 1 H30 bmse000735 5 19 1 1.922 1 1 1 1 H32 bmse000735 5 19 1 1.922 1 1 1 1 H33 bmse000735 5 19 1 1.922 1 1 1 1 H34 bmse000735 5 19 1 1.922 1 1 1 1 H36 bmse000735 5 19 1 1.922 1 1 1 1 H37 bmse000735 5 19 1 1.922 1 1 1 1 H38 bmse000735 5 19 1 1.922 1 1 1 1 H39 bmse000735 5 19 1 1.922 1 1 1 1 H40 bmse000735 5 19 1 1.922 1 1 1 1 H41 bmse000735 5 19 1 1.922 1 1 1 1 H42 bmse000735 5 19 1 1.922 1 1 1 1 H43 bmse000735 5 19 1 1.922 1 1 1 1 H44 bmse000735 5 19 1 1.922 1 1 1 1 H45 bmse000735 5 19 1 1.922 1 1 1 1 H49 bmse000735 5 19 1 1.922 1 1 1 1 H50 bmse000735 5 19 1 1.922 1 1 1 1 H54 bmse000735 5 19 1 1.922 1 1 1 1 H55 bmse000735 5 19 2 27.665 1 1 1 1 C9 bmse000735 5 19 2 27.665 1 1 1 1 C12 bmse000735 5 19 2 27.665 1 1 1 1 C13 bmse000735 5 19 2 27.665 1 1 1 1 C15 bmse000735 5 19 2 27.665 1 1 1 1 C16 bmse000735 5 19 2 27.665 1 1 1 1 C17 bmse000735 5 19 2 27.665 1 1 1 1 C18 bmse000735 5 19 2 27.665 1 1 1 1 C19 bmse000735 5 19 2 27.665 1 1 1 1 C21 bmse000735 5 19 2 27.665 1 1 1 1 C23 bmse000735 5 20 1 1.273 1 1 1 1 H29 bmse000735 5 20 1 1.273 1 1 1 1 H30 bmse000735 5 20 1 1.273 1 1 1 1 H32 bmse000735 5 20 1 1.273 1 1 1 1 H33 bmse000735 5 20 1 1.273 1 1 1 1 H34 bmse000735 5 20 1 1.273 1 1 1 1 H36 bmse000735 5 20 1 1.273 1 1 1 1 H37 bmse000735 5 20 1 1.273 1 1 1 1 H38 bmse000735 5 20 1 1.273 1 1 1 1 H39 bmse000735 5 20 1 1.273 1 1 1 1 H40 bmse000735 5 20 1 1.273 1 1 1 1 H41 bmse000735 5 20 1 1.273 1 1 1 1 H42 bmse000735 5 20 1 1.273 1 1 1 1 H43 bmse000735 5 20 1 1.273 1 1 1 1 H44 bmse000735 5 20 1 1.273 1 1 1 1 H45 bmse000735 5 20 1 1.273 1 1 1 1 H49 bmse000735 5 20 1 1.273 1 1 1 1 H50 bmse000735 5 20 1 1.273 1 1 1 1 H54 bmse000735 5 20 1 1.273 1 1 1 1 H55 bmse000735 5 20 2 27.665 1 1 1 1 C9 bmse000735 5 20 2 27.665 1 1 1 1 C12 bmse000735 5 20 2 27.665 1 1 1 1 C13 bmse000735 5 20 2 27.665 1 1 1 1 C15 bmse000735 5 20 2 27.665 1 1 1 1 C16 bmse000735 5 20 2 27.665 1 1 1 1 C17 bmse000735 5 20 2 27.665 1 1 1 1 C18 bmse000735 5 20 2 27.665 1 1 1 1 C19 bmse000735 5 20 2 27.665 1 1 1 1 C21 bmse000735 5 20 2 27.665 1 1 1 1 C23 bmse000735 5 21 1 0.977 1 1 1 1 H51 bmse000735 5 21 1 0.977 1 1 1 1 H52 bmse000735 5 21 1 0.977 1 1 1 1 H53 bmse000735 5 21 2 24.13 1 1 1 1 C22 bmse000735 5 22 1 1.768 1 1 1 1 H29 bmse000735 5 22 1 1.768 1 1 1 1 H30 bmse000735 5 22 1 1.768 1 1 1 1 H32 bmse000735 5 22 1 1.768 1 1 1 1 H33 bmse000735 5 22 1 1.768 1 1 1 1 H34 bmse000735 5 22 1 1.768 1 1 1 1 H36 bmse000735 5 22 1 1.768 1 1 1 1 H37 bmse000735 5 22 1 1.768 1 1 1 1 H38 bmse000735 5 22 1 1.768 1 1 1 1 H39 bmse000735 5 22 1 1.768 1 1 1 1 H40 bmse000735 5 22 1 1.768 1 1 1 1 H41 bmse000735 5 22 1 1.768 1 1 1 1 H42 bmse000735 5 22 1 1.768 1 1 1 1 H43 bmse000735 5 22 1 1.768 1 1 1 1 H44 bmse000735 5 22 1 1.768 1 1 1 1 H45 bmse000735 5 22 1 1.768 1 1 1 1 H49 bmse000735 5 22 1 1.768 1 1 1 1 H50 bmse000735 5 22 1 1.768 1 1 1 1 H54 bmse000735 5 22 1 1.768 1 1 1 1 H55 bmse000735 5 22 2 22.646 1 1 1 1 C9 bmse000735 5 22 2 22.646 1 1 1 1 C12 bmse000735 5 22 2 22.646 1 1 1 1 C13 bmse000735 5 22 2 22.646 1 1 1 1 C15 bmse000735 5 22 2 22.646 1 1 1 1 C16 bmse000735 5 22 2 22.646 1 1 1 1 C17 bmse000735 5 22 2 22.646 1 1 1 1 C18 bmse000735 5 22 2 22.646 1 1 1 1 C19 bmse000735 5 22 2 22.646 1 1 1 1 C21 bmse000735 5 22 2 22.646 1 1 1 1 C23 bmse000735 5 23 1 1.265 1 1 1 1 H29 bmse000735 5 23 1 1.265 1 1 1 1 H30 bmse000735 5 23 1 1.265 1 1 1 1 H32 bmse000735 5 23 1 1.265 1 1 1 1 H33 bmse000735 5 23 1 1.265 1 1 1 1 H34 bmse000735 5 23 1 1.265 1 1 1 1 H36 bmse000735 5 23 1 1.265 1 1 1 1 H37 bmse000735 5 23 1 1.265 1 1 1 1 H38 bmse000735 5 23 1 1.265 1 1 1 1 H39 bmse000735 5 23 1 1.265 1 1 1 1 H40 bmse000735 5 23 1 1.265 1 1 1 1 H41 bmse000735 5 23 1 1.265 1 1 1 1 H42 bmse000735 5 23 1 1.265 1 1 1 1 H43 bmse000735 5 23 1 1.265 1 1 1 1 H44 bmse000735 5 23 1 1.265 1 1 1 1 H45 bmse000735 5 23 1 1.265 1 1 1 1 H49 bmse000735 5 23 1 1.265 1 1 1 1 H50 bmse000735 5 23 1 1.265 1 1 1 1 H54 bmse000735 5 23 1 1.265 1 1 1 1 H55 bmse000735 5 23 2 22.646 1 1 1 1 C9 bmse000735 5 23 2 22.646 1 1 1 1 C12 bmse000735 5 23 2 22.646 1 1 1 1 C13 bmse000735 5 23 2 22.646 1 1 1 1 C15 bmse000735 5 23 2 22.646 1 1 1 1 C16 bmse000735 5 23 2 22.646 1 1 1 1 C17 bmse000735 5 23 2 22.646 1 1 1 1 C18 bmse000735 5 23 2 22.646 1 1 1 1 C19 bmse000735 5 23 2 22.646 1 1 1 1 C21 bmse000735 5 23 2 22.646 1 1 1 1 C23 bmse000735 5 24 1 0.793 1 1 1 1 H46 bmse000735 5 24 1 0.793 1 1 1 1 H47 bmse000735 5 24 1 0.793 1 1 1 1 H48 bmse000735 5 24 2 9.914 1 1 1 1 C20 bmse000735 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000735 _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 bmse000735 6 2 C 13 'Full C' ? bmse000735 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 bmse000735 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000735 6 2 bmse000735 6 3 bmse000735 6 4 bmse000735 6 5 bmse000735 6 6 bmse000735 6 7 bmse000735 6 8 bmse000735 6 9 bmse000735 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 5.909 LR bmse000735 6 1 2 46.98 LR bmse000735 6 2 1 5.908 LR bmse000735 6 2 2 75.533 LR bmse000735 6 3 1 5.908 LR bmse000735 6 3 2 177.264 LR bmse000735 6 4 1 5.907 LR bmse000735 6 4 2 178.437 LR bmse000735 6 5 1 0.784 LR bmse000735 6 5 2 57.367 LR bmse000735 6 6 1 0.974 LR bmse000735 6 6 2 37.389 LR bmse000735 6 7 1 0.974 LR bmse000735 6 7 2 36.327 LR bmse000735 6 8 1 0.974 LR bmse000735 6 8 2 33.819 LR bmse000735 6 9 1 0.974 LR bmse000735 6 9 2 30.876 LR bmse000735 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 5.909 1 1 1 1 H61 bmse000735 6 1 2 46.98 1 1 1 1 C14 bmse000735 6 2 1 5.908 1 1 1 1 H61 bmse000735 6 2 2 75.533 1 1 1 1 C26 bmse000735 6 3 1 5.908 1 1 1 1 H61 bmse000735 6 3 2 177.264 1 1 1 1 C28 bmse000735 6 4 1 5.907 1 1 1 1 H61 bmse000735 6 4 2 178.437 1 1 1 1 C25 bmse000735 6 5 1 0.784 1 1 1 1 H46 bmse000735 6 5 1 0.784 1 1 1 1 H47 bmse000735 6 5 1 0.784 1 1 1 1 H48 bmse000735 6 5 2 57.367 1 1 1 1 C8 bmse000735 6 6 1 0.974 1 1 1 1 H51 bmse000735 6 6 1 0.974 1 1 1 1 H52 bmse000735 6 6 1 0.974 1 1 1 1 H53 bmse000735 6 6 2 37.389 1 1 1 1 C9 bmse000735 6 6 2 37.389 1 1 1 1 C12 bmse000735 6 7 1 0.974 1 1 1 1 H51 bmse000735 6 7 1 0.974 1 1 1 1 H52 bmse000735 6 7 1 0.974 1 1 1 1 H53 bmse000735 6 7 2 36.327 1 1 1 1 C10 bmse000735 6 8 1 0.974 1 1 1 1 H51 bmse000735 6 8 1 0.974 1 1 1 1 H52 bmse000735 6 8 1 0.974 1 1 1 1 H53 bmse000735 6 8 2 33.819 1 1 1 1 C9 bmse000735 6 8 2 33.819 1 1 1 1 C12 bmse000735 6 9 1 0.974 1 1 1 1 H51 bmse000735 6 9 1 0.974 1 1 1 1 H52 bmse000735 6 9 1 0.974 1 1 1 1 H53 bmse000735 6 9 2 30.876 1 1 1 1 C19 bmse000735 6 stop_ save_