data_bmse000507 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000507 _Entry.Title cholecalciferol _Entry.Version_type update _Entry.Submission_date 2008-08-04 _Entry.Accession_date 2008-08-04 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-08-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000507 _Entry.BMRB_internal_directory_name cholecalciferol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000507 2 Mark Anderson E. bmse000507 3 John Markley L. bmse000507 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 bmse000507 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000507 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 27 bmse000507 '1H chemical shifts' 43 bmse000507 '1H chemical shifts' 43 bmse000507 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-08-04 2008-08-04 original BMRB 'Original spectra from MMC' bmse000507 2 . . 2008-10-21 2008-08-04 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000507 3 . . 2008-10-21 2008-08-04 update BMRB 'Added assembly and entity information' bmse000507 4 . . 2008-10-28 2008-08-04 update BMRB 'added image and structure file paths' bmse000507 5 . . 2008-11-03 2008-08-04 update BMRB 'Altered tag names due to dictionary update' bmse000507 6 . . 2009-01-06 2008-08-04 update Author '13C transition lists, 1H transition lists, Assignments by Francisca Jofre' bmse000507 7 . . 2009-06-05 2008-08-04 update Author 'Updated data with new 13C reference' bmse000507 8 . . 2009-06-18 2008-08-04 update Author 'removed previous assignments,' bmse000507 9 . . 2009-06-18 2008-08-04 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000507 10 . . 2009-07-20 2008-08-04 update BMRB 'Updated the InChI string to match PubChem' bmse000507 11 . . 2010-02-12 2008-08-04 update Author 'updated peak lists and data because of new referencing' bmse000507 12 . . 2010-11-11 2008-08-04 update BMRB 'Reset sweep widths to those found in parameter files' bmse000507 13 . . 2010-11-30 2008-08-04 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000507 14 . . 2011-03-04 2008-08-04 update BMRB 'Fixed peak list ID issue' bmse000507 15 . . 2011-04-04 2008-08-04 update BMRB 'Added Provenance tag to chem_comp' bmse000507 16 . . 2011-04-11 2008-08-04 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000507 17 . . 2011-09-09 2008-08-04 update BMRB 'Brought up to date with latest Dictionary' bmse000507 18 . . 2011-09-21 2008-08-04 update BMRB 'Standardized Experiment_file data paths' bmse000507 19 . . 2011-09-21 2008-08-04 update BMRB 'Added base dir to data file path' bmse000507 20 . . 2011-12-14 2008-08-04 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000507 21 . . 2012-09-13 2008-08-04 update BMRB 'Added PubChem SID 85165288 to database loop' bmse000507 22 . . 2012-10-17 2008-08-04 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000507 23 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000507 24 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000507 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000507 _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. bmse000507 1 2 T. Barrett T. ? bmse000507 1 3 D. Benson D. A. bmse000507 1 4 S. Bryant S. H. bmse000507 1 5 K. Canese K. ? bmse000507 1 6 V. Chetvenin V. ? bmse000507 1 7 D. Church D. M. bmse000507 1 8 M. DiCuccio M. ? bmse000507 1 9 R. Edgar R. ? bmse000507 1 10 S. Federhen S. ? bmse000507 1 11 L. Geer L. Y. bmse000507 1 12 W. Helmberg W. ? bmse000507 1 13 Y. Kapustin Y. ? bmse000507 1 14 D. Kenton D. L. bmse000507 1 15 O. Khovayko O. ? bmse000507 1 16 D. Lipman D. J. bmse000507 1 17 T. Madden T. L. bmse000507 1 18 D. Maglott D. R. bmse000507 1 19 J. Ostell J. ? bmse000507 1 20 K. Pruitt K. D. bmse000507 1 21 G. Schuler G. D. bmse000507 1 22 L. Schriml L. M. bmse000507 1 23 E. Sequeira E. ? bmse000507 1 24 S. Sherry S. T. bmse000507 1 25 K. Sirotkin K. ? bmse000507 1 26 A. Souvorov A. ? bmse000507 1 27 G. Starchenko G. ? bmse000507 1 28 T. Suzek T. O. bmse000507 1 29 R. Tatusov R. ? bmse000507 1 30 T. Tatusova T. A. bmse000507 1 31 L. Bagner L. ? bmse000507 1 32 E. Yaschenko E. ? bmse000507 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000507 _Assembly.ID 1 _Assembly.Name cholecalciferol _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 cholecalciferol 1 $cholecalciferol yes native no no bmse000507 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cholecalciferol _Entity.Sf_category entity _Entity.Sf_framecode cholecalciferol _Entity.Entry_ID bmse000507 _Entity.ID 1 _Entity.Name cholecalciferol _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 bmse000507 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 bmse000507 _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 $cholecalciferol n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000507 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 bmse000507 _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 $cholecalciferol 'chemical synthesis' bmse000507 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 bmse000507 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name cholecalciferol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000507 _Chem_comp.InChI_code InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C27 H44 O' _Chem_comp.Formula_weight 384.63766 _Chem_comp.Formula_mono_iso_wt_nat 384.3392160345 _Chem_comp.Formula_mono_iso_wt_13C 411.4297966551 _Chem_comp.Formula_mono_iso_wt_15N 384.3392160345 _Chem_comp.Formula_mono_iso_wt_13C_15N 411.4297966551 _Chem_comp.Image_file_name bmse000507.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000507.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 'VITAMIN D' synonym bmse000507 1 9,10-Seco(5Z,7E)-5,7,10(19)-cholestatrien-3beta-ol synonym bmse000507 1 9,10-Secocholesta-5(Z),7(E),10(19)-trien-3(.beta.)-ol synonym bmse000507 1 '(+)-vitamin D3' synonym bmse000507 1 (3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol synonym bmse000507 1 'Vitamin D3' synonym bmse000507 1 (5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol synonym bmse000507 1 Cholecalciferol synonym bmse000507 1 'vitamin D3' synonym bmse000507 1 colecalciferol synonym bmse000507 1 calciol synonym bmse000507 1 (3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol synonym bmse000507 1 'Activated ergosterol' synonym bmse000507 1 '()-Vitamin D3' synonym bmse000507 1 ; (1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL ; synonym bmse000507 1 'activated 7-dehydrocholesterol' synonym bmse000507 1 'Activated 7-dehydrocholesterol' synonym bmse000507 1 (5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol synonym bmse000507 1 'oleovitamin D3' synonym bmse000507 1 '7-Dehydrocholesterol activated' synonym bmse000507 1 Calciol synonym bmse000507 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 ; INCHI na na bmse000507 1 InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 INCHI ALATIS 3.003 bmse000507 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 ; (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol ; PUBCHEM_IUPAC_NAME bmse000507 1 ; (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000507 1 ; (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000507 1 ; (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol ; PUBCHEM_IUPAC_CAS_NAME bmse000507 1 ; (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000507 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C bmse000507 1 isomeric CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C bmse000507 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 O28 O 2.0000 -4.8465 1 bmse000507 1 C27 C 5.4641 1.1535 2 bmse000507 1 C25 C 6.4103 1.4582 3 bmse000507 1 C26 C 5.4641 0.1535 4 bmse000507 1 C15 C 6.9939 0.6535 5 bmse000507 1 C16 C 6.4103 -0.1512 6 bmse000507 1 C17 C 4.5981 1.6535 7 bmse000507 1 C21 C 6.7210 2.4087 8 bmse000507 1 C22 C 4.5981 -0.3465 9 bmse000507 1 C5 C 5.4641 2.1535 10 bmse000507 1 C7 C 3.7321 1.1535 11 bmse000507 1 C10 C 3.7321 0.1535 12 bmse000507 1 C9 C 7.6995 2.6150 13 bmse000507 1 C4 C 6.0531 3.1530 14 bmse000507 1 C12 C 4.5981 -1.3465 15 bmse000507 1 C6 C 8.0102 3.5655 16 bmse000507 1 C8 C 8.9887 3.7717 17 bmse000507 1 C13 C 3.7321 -1.8465 18 bmse000507 1 C19 C 9.2993 4.7222 19 bmse000507 1 C23 C 3.7321 -2.8465 20 bmse000507 1 C18 C 2.8660 -3.3465 21 bmse000507 1 C1 C 8.6315 5.4665 22 bmse000507 1 C2 C 10.2778 4.9284 23 bmse000507 1 C20 C 4.5981 -3.3465 24 bmse000507 1 C24 C 2.8660 -4.3465 25 bmse000507 1 C11 C 4.5981 -4.3465 26 bmse000507 1 C14 C 3.7321 -4.8465 27 bmse000507 1 C3 C 5.4641 -2.8465 28 bmse000507 1 H70 H 7.2006 1.5823 29 bmse000507 1 H71 H 5.5488 -0.6420 30 bmse000507 1 H59 H 7.4548 0.2388 31 bmse000507 1 H60 H 7.4548 1.0682 32 bmse000507 1 H61 H 6.1593 -0.7182 33 bmse000507 1 H62 H 6.9477 -0.4605 34 bmse000507 1 H63 H 4.9966 2.1284 35 bmse000507 1 H64 H 4.1995 2.1284 36 bmse000507 1 H68 H 6.1143 2.2809 37 bmse000507 1 H41 H 6.0841 2.1535 38 bmse000507 1 H42 H 4.8441 2.1535 39 bmse000507 1 H40 H 5.4641 2.7735 40 bmse000507 1 H45 H 3.5200 1.7361 41 bmse000507 1 H46 H 3.1215 1.0458 42 bmse000507 1 H51 H 3.1215 0.2611 43 bmse000507 1 H52 H 3.5200 -0.4291 44 bmse000507 1 H49 H 7.7201 1.9953 45 bmse000507 1 H50 H 8.3133 2.5276 46 bmse000507 1 H38 H 6.5146 3.5671 47 bmse000507 1 H39 H 5.6391 3.6145 48 bmse000507 1 H37 H 5.5917 2.7390 49 bmse000507 1 H55 H 5.1350 -1.6565 50 bmse000507 1 H43 H 7.3963 3.6528 51 bmse000507 1 H44 H 7.9896 4.1851 52 bmse000507 1 H47 H 9.0092 3.1520 53 bmse000507 1 H48 H 9.6025 3.6843 54 bmse000507 1 H56 H 3.1951 -1.5365 55 bmse000507 1 H67 H 9.4919 5.3115 56 bmse000507 1 H65 H 2.2554 -3.4542 57 bmse000507 1 H66 H 2.6540 -2.7639 58 bmse000507 1 H31 H 9.0929 5.8806 59 bmse000507 1 H29 H 8.2174 5.9280 60 bmse000507 1 H30 H 8.1700 5.0525 61 bmse000507 1 H33 H 10.4057 4.3218 62 bmse000507 1 H34 H 10.8845 5.0563 63 bmse000507 1 H32 H 10.1500 5.5351 64 bmse000507 1 H69 H 2.8660 -4.9665 65 bmse000507 1 H53 H 5.2087 -4.2389 66 bmse000507 1 H54 H 4.8101 -4.9291 67 bmse000507 1 H57 H 3.3335 -5.3215 68 bmse000507 1 H58 H 4.1306 -5.3215 69 bmse000507 1 H35 H 5.4641 -2.2265 70 bmse000507 1 H36 H 6.0010 -3.1565 71 bmse000507 1 H72 H 2.0000 -5.4665 72 bmse000507 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O28 O1 BMRB bmse000507 1 C27 C2 BMRB bmse000507 1 C25 C3 BMRB bmse000507 1 C26 C4 BMRB bmse000507 1 C15 C5 BMRB bmse000507 1 C16 C6 BMRB bmse000507 1 C17 C7 BMRB bmse000507 1 C21 C8 BMRB bmse000507 1 C22 C9 BMRB bmse000507 1 C5 C10 BMRB bmse000507 1 C7 C11 BMRB bmse000507 1 C10 C12 BMRB bmse000507 1 C9 C13 BMRB bmse000507 1 C4 C14 BMRB bmse000507 1 C12 C15 BMRB bmse000507 1 C6 C16 BMRB bmse000507 1 C8 C17 BMRB bmse000507 1 C13 C18 BMRB bmse000507 1 C19 C19 BMRB bmse000507 1 C23 C20 BMRB bmse000507 1 C18 C21 BMRB bmse000507 1 C1 C22 BMRB bmse000507 1 C2 C23 BMRB bmse000507 1 C20 C24 BMRB bmse000507 1 C24 C25 BMRB bmse000507 1 C11 C26 BMRB bmse000507 1 C14 C27 BMRB bmse000507 1 C3 C28 BMRB bmse000507 1 H70 H29 BMRB bmse000507 1 H71 H30 BMRB bmse000507 1 H59 H31 BMRB bmse000507 1 H60 H32 BMRB bmse000507 1 H61 H33 BMRB bmse000507 1 H62 H34 BMRB bmse000507 1 H63 H35 BMRB bmse000507 1 H64 H36 BMRB bmse000507 1 H68 H37 BMRB bmse000507 1 H41 H38 BMRB bmse000507 1 H42 H39 BMRB bmse000507 1 H40 H40 BMRB bmse000507 1 H45 H41 BMRB bmse000507 1 H46 H42 BMRB bmse000507 1 H51 H43 BMRB bmse000507 1 H52 H44 BMRB bmse000507 1 H49 H45 BMRB bmse000507 1 H50 H46 BMRB bmse000507 1 H38 H47 BMRB bmse000507 1 H39 H48 BMRB bmse000507 1 H37 H49 BMRB bmse000507 1 H55 H50 BMRB bmse000507 1 H43 H51 BMRB bmse000507 1 H44 H52 BMRB bmse000507 1 H47 H53 BMRB bmse000507 1 H48 H54 BMRB bmse000507 1 H56 H55 BMRB bmse000507 1 H67 H56 BMRB bmse000507 1 H65 H57 BMRB bmse000507 1 H66 H58 BMRB bmse000507 1 H31 H59 BMRB bmse000507 1 H29 H60 BMRB bmse000507 1 H30 H61 BMRB bmse000507 1 H33 H62 BMRB bmse000507 1 H34 H63 BMRB bmse000507 1 H32 H64 BMRB bmse000507 1 H69 H65 BMRB bmse000507 1 H53 H66 BMRB bmse000507 1 H54 H67 BMRB bmse000507 1 H57 H68 BMRB bmse000507 1 H58 H69 BMRB bmse000507 1 H35 H70 BMRB bmse000507 1 H36 H71 BMRB bmse000507 1 H72 H72 BMRB bmse000507 1 O28 O28 ALATIS bmse000507 1 C27 C27 ALATIS bmse000507 1 C25 C25 ALATIS bmse000507 1 C26 C26 ALATIS bmse000507 1 C15 C15 ALATIS bmse000507 1 C16 C16 ALATIS bmse000507 1 C17 C17 ALATIS bmse000507 1 C21 C21 ALATIS bmse000507 1 C22 C22 ALATIS bmse000507 1 C5 C5 ALATIS bmse000507 1 C7 C7 ALATIS bmse000507 1 C10 C10 ALATIS bmse000507 1 C9 C9 ALATIS bmse000507 1 C4 C4 ALATIS bmse000507 1 C12 C12 ALATIS bmse000507 1 C6 C6 ALATIS bmse000507 1 C8 C8 ALATIS bmse000507 1 C13 C13 ALATIS bmse000507 1 C19 C19 ALATIS bmse000507 1 C23 C23 ALATIS bmse000507 1 C18 C18 ALATIS bmse000507 1 C1 C1 ALATIS bmse000507 1 C2 C2 ALATIS bmse000507 1 C20 C20 ALATIS bmse000507 1 C24 C24 ALATIS bmse000507 1 C11 C11 ALATIS bmse000507 1 C14 C14 ALATIS bmse000507 1 C3 C3 ALATIS bmse000507 1 H70 H70 ALATIS bmse000507 1 H71 H71 ALATIS bmse000507 1 H59 H59 ALATIS bmse000507 1 H60 H60 ALATIS bmse000507 1 H61 H61 ALATIS bmse000507 1 H62 H62 ALATIS bmse000507 1 H63 H63 ALATIS bmse000507 1 H64 H64 ALATIS bmse000507 1 H68 H68 ALATIS bmse000507 1 H41 H41 ALATIS bmse000507 1 H42 H42 ALATIS bmse000507 1 H40 H40 ALATIS bmse000507 1 H45 H45 ALATIS bmse000507 1 H46 H46 ALATIS bmse000507 1 H51 H51 ALATIS bmse000507 1 H52 H52 ALATIS bmse000507 1 H49 H49 ALATIS bmse000507 1 H50 H50 ALATIS bmse000507 1 H38 H38 ALATIS bmse000507 1 H39 H39 ALATIS bmse000507 1 H37 H37 ALATIS bmse000507 1 H55 H55 ALATIS bmse000507 1 H43 H43 ALATIS bmse000507 1 H44 H44 ALATIS bmse000507 1 H47 H47 ALATIS bmse000507 1 H48 H48 ALATIS bmse000507 1 H56 H56 ALATIS bmse000507 1 H67 H67 ALATIS bmse000507 1 H65 H65 ALATIS bmse000507 1 H66 H66 ALATIS bmse000507 1 H31 H31 ALATIS bmse000507 1 H29 H29 ALATIS bmse000507 1 H30 H30 ALATIS bmse000507 1 H33 H33 ALATIS bmse000507 1 H34 H34 ALATIS bmse000507 1 H32 H32 ALATIS bmse000507 1 H69 H69 ALATIS bmse000507 1 H53 H53 ALATIS bmse000507 1 H54 H54 ALATIS bmse000507 1 H57 H57 ALATIS bmse000507 1 H58 H58 ALATIS bmse000507 1 H35 H35 ALATIS bmse000507 1 H36 H36 ALATIS bmse000507 1 H72 H72 ALATIS bmse000507 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 C24 O28 bmse000507 1 2 covalent SING O28 H72 bmse000507 1 3 covalent SING C27 C25 bmse000507 1 4 covalent SING C27 C26 bmse000507 1 5 covalent SING C27 C17 bmse000507 1 6 covalent SING C27 C5 bmse000507 1 7 covalent SING C25 C15 bmse000507 1 8 covalent SING C25 C21 bmse000507 1 9 covalent SING C25 H70 bmse000507 1 10 covalent SING C26 C16 bmse000507 1 11 covalent SING C26 C22 bmse000507 1 12 covalent SING C26 H71 bmse000507 1 13 covalent SING C15 C16 bmse000507 1 14 covalent SING C15 H59 bmse000507 1 15 covalent SING C15 H60 bmse000507 1 16 covalent SING C16 H61 bmse000507 1 17 covalent SING C16 H62 bmse000507 1 18 covalent SING C17 C7 bmse000507 1 19 covalent SING C17 H63 bmse000507 1 20 covalent SING C17 H64 bmse000507 1 21 covalent SING C21 C9 bmse000507 1 22 covalent SING C21 C4 bmse000507 1 23 covalent SING C21 H68 bmse000507 1 24 covalent SING C22 C10 bmse000507 1 25 covalent DOUB C22 C12 bmse000507 1 26 covalent SING C5 H41 bmse000507 1 27 covalent SING C5 H42 bmse000507 1 28 covalent SING C5 H40 bmse000507 1 29 covalent SING C7 C10 bmse000507 1 30 covalent SING C7 H45 bmse000507 1 31 covalent SING C7 H46 bmse000507 1 32 covalent SING C10 H51 bmse000507 1 33 covalent SING C10 H52 bmse000507 1 34 covalent SING C9 C6 bmse000507 1 35 covalent SING C9 H49 bmse000507 1 36 covalent SING C9 H50 bmse000507 1 37 covalent SING C4 H38 bmse000507 1 38 covalent SING C4 H39 bmse000507 1 39 covalent SING C4 H37 bmse000507 1 40 covalent SING C12 C13 bmse000507 1 41 covalent SING C12 H55 bmse000507 1 42 covalent SING C6 C8 bmse000507 1 43 covalent SING C6 H43 bmse000507 1 44 covalent SING C6 H44 bmse000507 1 45 covalent SING C8 C19 bmse000507 1 46 covalent SING C8 H47 bmse000507 1 47 covalent SING C8 H48 bmse000507 1 48 covalent DOUB C13 C23 bmse000507 1 49 covalent SING C13 H56 bmse000507 1 50 covalent SING C19 C1 bmse000507 1 51 covalent SING C19 C2 bmse000507 1 52 covalent SING C19 H67 bmse000507 1 53 covalent SING C23 C18 bmse000507 1 54 covalent SING C23 C20 bmse000507 1 55 covalent SING C18 C24 bmse000507 1 56 covalent SING C18 H65 bmse000507 1 57 covalent SING C18 H66 bmse000507 1 58 covalent SING C1 H31 bmse000507 1 59 covalent SING C1 H29 bmse000507 1 60 covalent SING C1 H30 bmse000507 1 61 covalent SING C2 H33 bmse000507 1 62 covalent SING C2 H34 bmse000507 1 63 covalent SING C2 H32 bmse000507 1 64 covalent SING C20 C11 bmse000507 1 65 covalent DOUB C20 C3 bmse000507 1 66 covalent SING C24 C14 bmse000507 1 67 covalent SING C24 H69 bmse000507 1 68 covalent SING C11 C14 bmse000507 1 69 covalent SING C11 H53 bmse000507 1 70 covalent SING C11 H54 bmse000507 1 71 covalent SING C14 H57 bmse000507 1 72 covalent SING C14 H58 bmse000507 1 73 covalent SING C3 H35 bmse000507 1 74 covalent SING C3 H36 bmse000507 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 85165288 sid cholecalciferol 'matching entry' bmse000507 1 no PubChem 5280795 cid cholecalciferol 'matching entry' bmse000507 1 no PubChem 24889192 sid cholecalciferol 'matching entry' bmse000507 1 no PubChem 158310 sid cholecalciferol 'matching entry' bmse000507 1 no PubChem 39289819 sid cholecalciferol 'matching entry' bmse000507 1 no PubChem 8144901 sid cholecalciferol 'matching entry' bmse000507 1 no PubChem 26683920 sid cholecalciferol 'matching entry' bmse000507 1 no PubChem 10321164 sid cholecalciferol 'matching entry' bmse000507 1 no PubChem 48425738 sid cholecalciferol 'matching entry' bmse000507 1 no PubChem 48259411 sid cholecalciferol 'matching entry' bmse000507 1 no PubChem 22391565 sid cholecalciferol 'matching entry' bmse000507 1 no PubChem 4266386 sid cholecalciferol 'matching entry' bmse000507 1 no PubChem 24893197 sid cholecalciferol 'matching entry' bmse000507 1 no 'CAS Registry' 1406-16-2 'registry number' cholecalciferol 'matching entry' bmse000507 1 no 'CAS Registry' 67-97-0 'registry number' cholecalciferol 'matching entry' bmse000507 1 no Sigma-Aldrich C9774_SIAL ? cholecalciferol 'matching entry' bmse000507 1 no ChEBI CHEBI:28940 ? cholecalciferol 'matching entry' bmse000507 1 no ChemBank SMP1_000068 ? cholecalciferol 'matching entry' bmse000507 1 no ChemIDplus 001406162 ? cholecalciferol 'matching entry' bmse000507 1 no ChemSpider 4444353 ? cholecalciferol 'matching entry' bmse000507 1 no EINECS 215-797-2 ? cholecalciferol 'matching entry' bmse000507 1 no CCRIS 5813 ? cholecalciferol 'matching entry' bmse000507 1 no NIAID 008382 ? cholecalciferol 'matching entry' bmse000507 1 no 'EPA DSSTox' 34101 ? cholecalciferol 'matching entry' bmse000507 1 no LipidMAPS LMST03020001 ? cholecalciferol 'matching entry' bmse000507 1 no PDSP Prestwick_63 ? cholecalciferol 'matching entry' bmse000507 1 yes MMCD cq_03040 ? cholecalciferol 'matching entry' bmse000507 1 yes MDL MFCD00078131 ? cholecalciferol 'matching entry' bmse000507 1 no PDB VD3 'Chemical Component' cholecalciferol 'matching entry' bmse000507 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 bmse000507 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000507 _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 cholecalciferol 'natural abundance' 1 $cholecalciferol Solute Saturated 1 Sigma cholecalciferol n/a bmse000507 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000507 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000507 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 bmse000507 _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 bmse000507 1 temperature 298 K bmse000507 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000507 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000507 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000507 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000507 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000507 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000507 2 Processing bmse000507 2 'Data analysis' bmse000507 2 'Peak picking' bmse000507 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000507 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000507 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000507 3 'Peak picking' bmse000507 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000507 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000507 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000507 4 'Peak picking' bmse000507 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000507 _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 bmse000507 _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 bmse000507 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000507 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000507 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000507 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000507 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000507 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000507 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000507 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000507 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000507 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000507 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000507 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000507 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000507 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000507 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000507 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000507 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000507 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000507 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000507 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000507 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000507 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000507 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000507 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 bmse000507 _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 bmse000507 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000507 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 bmse000507 _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 bmse000507 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000507 1 3 '1D 13C' 1 $sample_1 bmse000507 1 4 '1D DEPT90' 1 $sample_1 bmse000507 1 5 '1D DEPT135' 1 $sample_1 bmse000507 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000507 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000507 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000507 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000507 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 C27 C 13 36.135 ? C2 bmse000507 1 2 1 1 1 C25 C 13 56.582 1 C3 bmse000507 1 3 1 1 1 C26 C 13 56.341 1 C4 bmse000507 1 4 1 1 1 C15 C 13 40.531 4 C5 bmse000507 1 5 1 1 1 C16 C 13 39.497 4 C6 bmse000507 1 6 1 1 1 C17 C 13 35.119 4 C7 bmse000507 1 7 1 1 1 C21 C 13 28.011 4 C8 bmse000507 1 8 1 1 1 C22 C 13 142.366 1 C9 bmse000507 1 9 1 1 1 C5 C 13 11.997 1 C10 bmse000507 1 10 1 1 1 C7 C 13 27.662 4 C11 bmse000507 1 11 1 1 1 C10 C 13 29.023 1 C12 bmse000507 1 12 1 1 1 C9 C 13 23.863 4 C13 bmse000507 1 13 1 1 1 C4 C 13 18.845 1 C14 bmse000507 1 14 1 1 1 C12 C 13 117.465 1 C15 bmse000507 1 15 1 1 1 C6 C 13 23.584 4 C16 bmse000507 1 16 1 1 1 C8 C 13 22.256 4 C17 bmse000507 1 17 1 1 1 C13 C 13 122.470 1 C18 bmse000507 1 18 1 1 1 C19 C 13 36.135 4 C19 bmse000507 1 19 1 1 1 C23 C 13 134.981 1 C20 bmse000507 1 20 1 1 1 C18 C 13 45.858 1 C21 bmse000507 1 21 1 1 1 C1 C 13 22.820 4 C22 bmse000507 1 22 1 1 1 C2 C 13 22.561 4 C23 bmse000507 1 23 1 1 1 C20 C 13 145.041 1 C24 bmse000507 1 24 1 1 1 C24 C 13 69.254 1 C25 bmse000507 1 25 1 1 1 C11 C 13 31.939 1 C26 bmse000507 1 26 1 1 1 C14 C 13 40.531 4 C27 bmse000507 1 27 1 1 1 C3 C 13 112.456 1 C28 bmse000507 1 28 1 1 1 H70 H 1 1.978 4 H29 bmse000507 1 29 1 1 1 H71 H 1 1.274 4 H30 bmse000507 1 30 1 1 1 H59 H 1 1.929 4 H31 bmse000507 1 31 1 1 1 H60 H 1 1.668 4 H32 bmse000507 1 32 1 1 1 H61 H 1 1.499 4 H33 bmse000507 1 33 1 1 1 H62 H 1 1.308 4 H34 bmse000507 1 34 1 1 1 H63 H 1 1.132 4 H35 bmse000507 1 35 1 1 1 H64 H 1 1.929 4 H36 bmse000507 1 36 1 1 1 H68 H 1 1.013 4 H37 bmse000507 1 37 1 1 1 H41 H 1 0.542 1 H38 bmse000507 1 38 1 1 1 H42 H 1 0.542 1 H39 bmse000507 1 39 1 1 1 H40 H 1 0.542 1 H40 bmse000507 1 40 1 1 1 H45 H 1 1.668 4 H41 bmse000507 1 41 1 1 1 H46 H 1 1.499 4 H42 bmse000507 1 42 1 1 1 H51 H 1 2.821 4 H43 bmse000507 1 43 1 1 1 H52 H 1 1.684 4 H44 bmse000507 1 44 1 1 1 H49 H 1 1.308 4 H45 bmse000507 1 45 1 1 1 H50 H 1 1.132 4 H46 bmse000507 1 46 1 1 1 H38 H 1 0.917 1 H47 bmse000507 1 47 1 1 1 H39 H 1 0.917 1 H48 bmse000507 1 48 1 1 1 H37 H 1 0.917 1 H49 bmse000507 1 49 1 1 1 H55 H 1 6.031 1 H50 bmse000507 1 50 1 1 1 H43 H 1 1.929 4 H51 bmse000507 1 51 1 1 1 H44 H 1 1.668 4 H52 bmse000507 1 52 1 1 1 H47 H 1 1.499 4 H53 bmse000507 1 53 1 1 1 H48 H 1 1.308 4 H54 bmse000507 1 54 1 1 1 H56 H 1 6.235 1 H55 bmse000507 1 55 1 1 1 H67 H 1 1.521 4 H56 bmse000507 1 56 1 1 1 H65 H 1 2.571 2 H57 bmse000507 1 57 1 1 1 H66 H 1 2.284 2 H58 bmse000507 1 58 1 1 1 H31 H 1 0.866 2 H59 bmse000507 1 59 1 1 1 H29 H 1 0.866 2 H60 bmse000507 1 60 1 1 1 H30 H 1 0.866 2 H61 bmse000507 1 61 1 1 1 H33 H 1 0.866 2 H62 bmse000507 1 62 1 1 1 H34 H 1 0.866 2 H63 bmse000507 1 63 1 1 1 H32 H 1 0.866 2 H64 bmse000507 1 64 1 1 1 H69 H 1 3.948 1 H65 bmse000507 1 65 1 1 1 H53 H 1 2.396 2 H66 bmse000507 1 66 1 1 1 H54 H 1 2.175 2 H67 bmse000507 1 67 1 1 1 H57 H 1 1.132 4 H68 bmse000507 1 68 1 1 1 H58 H 1 1.929 4 H69 bmse000507 1 69 1 1 1 H35 H 1 5.048 2 H70 bmse000507 1 70 1 1 1 H36 H 1 4.820 2 H71 bmse000507 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 bmse000507 1 1 5 bmse000507 1 1 6 bmse000507 1 1 10 bmse000507 1 1 12 bmse000507 1 1 15 bmse000507 1 1 16 bmse000507 1 1 26 bmse000507 1 2 7 bmse000507 1 2 18 bmse000507 1 3 21 bmse000507 1 3 22 bmse000507 1 4 28 bmse000507 1 4 29 bmse000507 1 5 30 bmse000507 1 5 31 bmse000507 1 5 32 bmse000507 1 5 33 bmse000507 1 5 34 bmse000507 1 5 35 bmse000507 1 5 40 bmse000507 1 5 41 bmse000507 1 5 44 bmse000507 1 5 45 bmse000507 1 5 50 bmse000507 1 5 51 bmse000507 1 5 52 bmse000507 1 5 53 bmse000507 1 5 67 bmse000507 1 5 68 bmse000507 1 6 36 bmse000507 1 7 42 bmse000507 1 7 43 bmse000507 1 8 55 bmse000507 1 9 56 bmse000507 1 9 57 bmse000507 1 10 65 bmse000507 1 10 66 bmse000507 1 11 69 bmse000507 1 11 70 bmse000507 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 bmse000507 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000507 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000507 1 4 $software_4 bmse000507 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000507 1 2 bmse000507 1 3 bmse000507 1 4 bmse000507 1 5 bmse000507 1 6 bmse000507 1 7 bmse000507 1 8 bmse000507 1 9 bmse000507 1 10 bmse000507 1 11 bmse000507 1 12 bmse000507 1 13 bmse000507 1 14 bmse000507 1 15 bmse000507 1 16 bmse000507 1 17 bmse000507 1 18 bmse000507 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.6 integration bmse000507 1 2 0.6 integration bmse000507 1 3 0.6 integration bmse000507 1 4 0.5 integration bmse000507 1 5 0.7 integration bmse000507 1 6 0.8 integration bmse000507 1 7 1 integration bmse000507 1 8 1 integration bmse000507 1 9 1 integration bmse000507 1 10 1.4 integration bmse000507 1 11 5.4 integration bmse000507 1 12 3 integration bmse000507 1 13 4.7 integration bmse000507 1 14 7.2 integration bmse000507 1 15 4.9 integration bmse000507 1 16 3 integration bmse000507 1 17 8.4 integration bmse000507 1 18 2.1 integration bmse000507 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 6.235 d bmse000507 1 2 1 6.031 d bmse000507 1 3 1 5.048 s bmse000507 1 4 1 4.820 d bmse000507 1 5 1 3.948 d bmse000507 1 6 1 2.821 m bmse000507 1 7 1 2.571 dd bmse000507 1 8 1 2.396 m bmse000507 1 9 1 2.284 dd bmse000507 1 10 1 2.175 m bmse000507 1 11 1 1.929 m bmse000507 1 12 1 1.668 m bmse000507 1 13 1 1.499 m bmse000507 1 14 1 1.308 m bmse000507 1 15 1 1.132 m bmse000507 1 16 1 0.917 d bmse000507 1 17 1 0.866 dd bmse000507 1 18 1 0.542 s bmse000507 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 6.235 1 1 1 H56 bmse000507 1 2 1 6.031 1 1 1 H55 bmse000507 1 3 1 5.048 1 1 1 H35 bmse000507 1 3 1 5.048 1 1 1 H36 bmse000507 1 4 1 4.820 1 1 1 H35 bmse000507 1 4 1 4.820 1 1 1 H36 bmse000507 1 5 1 3.948 1 1 1 H69 bmse000507 1 6 1 2.821 1 1 1 H51 bmse000507 1 6 1 2.821 1 1 1 H52 bmse000507 1 7 1 2.571 1 1 1 H65 bmse000507 1 7 1 2.571 1 1 1 H66 bmse000507 1 8 1 2.396 1 1 1 H53 bmse000507 1 8 1 2.396 1 1 1 H54 bmse000507 1 9 1 2.284 1 1 1 H65 bmse000507 1 9 1 2.284 1 1 1 H66 bmse000507 1 10 1 2.175 1 1 1 H53 bmse000507 1 10 1 2.175 1 1 1 H54 bmse000507 1 11 1 1.929 1 1 1 H70 bmse000507 1 11 1 1.929 1 1 1 H71 bmse000507 1 11 1 1.929 1 1 1 H59 bmse000507 1 11 1 1.929 1 1 1 H60 bmse000507 1 11 1 1.929 1 1 1 H61 bmse000507 1 11 1 1.929 1 1 1 H62 bmse000507 1 11 1 1.929 1 1 1 H63 bmse000507 1 11 1 1.929 1 1 1 H64 bmse000507 1 11 1 1.929 1 1 1 H45 bmse000507 1 11 1 1.929 1 1 1 H46 bmse000507 1 11 1 1.929 1 1 1 H51 bmse000507 1 11 1 1.929 1 1 1 H52 bmse000507 1 11 1 1.929 1 1 1 H49 bmse000507 1 11 1 1.929 1 1 1 H50 bmse000507 1 11 1 1.929 1 1 1 H43 bmse000507 1 11 1 1.929 1 1 1 H44 bmse000507 1 11 1 1.929 1 1 1 H47 bmse000507 1 11 1 1.929 1 1 1 H48 bmse000507 1 11 1 1.929 1 1 1 H57 bmse000507 1 11 1 1.929 1 1 1 H58 bmse000507 1 12 1 1.668 1 1 1 H59 bmse000507 1 12 1 1.668 1 1 1 H60 bmse000507 1 12 1 1.668 1 1 1 H61 bmse000507 1 12 1 1.668 1 1 1 H62 bmse000507 1 12 1 1.668 1 1 1 H63 bmse000507 1 12 1 1.668 1 1 1 H64 bmse000507 1 12 1 1.668 1 1 1 H45 bmse000507 1 12 1 1.668 1 1 1 H46 bmse000507 1 12 1 1.668 1 1 1 H51 bmse000507 1 12 1 1.668 1 1 1 H52 bmse000507 1 12 1 1.668 1 1 1 H49 bmse000507 1 12 1 1.668 1 1 1 H50 bmse000507 1 12 1 1.668 1 1 1 H43 bmse000507 1 12 1 1.668 1 1 1 H44 bmse000507 1 12 1 1.668 1 1 1 H47 bmse000507 1 12 1 1.668 1 1 1 H48 bmse000507 1 12 1 1.668 1 1 1 H57 bmse000507 1 12 1 1.668 1 1 1 H58 bmse000507 1 13 1 1.499 1 1 1 H59 bmse000507 1 13 1 1.499 1 1 1 H60 bmse000507 1 13 1 1.499 1 1 1 H61 bmse000507 1 13 1 1.499 1 1 1 H62 bmse000507 1 13 1 1.499 1 1 1 H63 bmse000507 1 13 1 1.499 1 1 1 H64 bmse000507 1 13 1 1.499 1 1 1 H45 bmse000507 1 13 1 1.499 1 1 1 H46 bmse000507 1 13 1 1.499 1 1 1 H51 bmse000507 1 13 1 1.499 1 1 1 H52 bmse000507 1 13 1 1.499 1 1 1 H49 bmse000507 1 13 1 1.499 1 1 1 H50 bmse000507 1 13 1 1.499 1 1 1 H43 bmse000507 1 13 1 1.499 1 1 1 H44 bmse000507 1 13 1 1.499 1 1 1 H47 bmse000507 1 13 1 1.499 1 1 1 H48 bmse000507 1 13 1 1.499 1 1 1 H57 bmse000507 1 13 1 1.499 1 1 1 H58 bmse000507 1 14 1 1.308 1 1 1 H70 bmse000507 1 14 1 1.308 1 1 1 H71 bmse000507 1 14 1 1.308 1 1 1 H59 bmse000507 1 14 1 1.308 1 1 1 H60 bmse000507 1 14 1 1.308 1 1 1 H61 bmse000507 1 14 1 1.308 1 1 1 H62 bmse000507 1 14 1 1.308 1 1 1 H63 bmse000507 1 14 1 1.308 1 1 1 H64 bmse000507 1 14 1 1.308 1 1 1 H45 bmse000507 1 14 1 1.308 1 1 1 H46 bmse000507 1 14 1 1.308 1 1 1 H51 bmse000507 1 14 1 1.308 1 1 1 H52 bmse000507 1 14 1 1.308 1 1 1 H49 bmse000507 1 14 1 1.308 1 1 1 H50 bmse000507 1 14 1 1.308 1 1 1 H43 bmse000507 1 14 1 1.308 1 1 1 H44 bmse000507 1 14 1 1.308 1 1 1 H47 bmse000507 1 14 1 1.308 1 1 1 H48 bmse000507 1 14 1 1.308 1 1 1 H57 bmse000507 1 14 1 1.308 1 1 1 H58 bmse000507 1 15 1 1.132 1 1 1 H59 bmse000507 1 15 1 1.132 1 1 1 H60 bmse000507 1 15 1 1.132 1 1 1 H61 bmse000507 1 15 1 1.132 1 1 1 H62 bmse000507 1 15 1 1.132 1 1 1 H63 bmse000507 1 15 1 1.132 1 1 1 H64 bmse000507 1 15 1 1.132 1 1 1 H68 bmse000507 1 15 1 1.132 1 1 1 H45 bmse000507 1 15 1 1.132 1 1 1 H46 bmse000507 1 15 1 1.132 1 1 1 H51 bmse000507 1 15 1 1.132 1 1 1 H52 bmse000507 1 15 1 1.132 1 1 1 H49 bmse000507 1 15 1 1.132 1 1 1 H50 bmse000507 1 15 1 1.132 1 1 1 H43 bmse000507 1 15 1 1.132 1 1 1 H44 bmse000507 1 15 1 1.132 1 1 1 H47 bmse000507 1 15 1 1.132 1 1 1 H48 bmse000507 1 15 1 1.132 1 1 1 H67 bmse000507 1 15 1 1.132 1 1 1 H57 bmse000507 1 15 1 1.132 1 1 1 H58 bmse000507 1 16 1 0.917 1 1 1 H38 bmse000507 1 16 1 0.917 1 1 1 H39 bmse000507 1 16 1 0.917 1 1 1 H37 bmse000507 1 17 1 0.866 1 1 1 H31 bmse000507 1 17 1 0.866 1 1 1 H29 bmse000507 1 17 1 0.866 1 1 1 H30 bmse000507 1 17 1 0.866 1 1 1 H33 bmse000507 1 17 1 0.866 1 1 1 H34 bmse000507 1 17 1 0.866 1 1 1 H32 bmse000507 1 18 1 0.542 1 1 1 H41 bmse000507 1 18 1 0.542 1 1 1 H42 bmse000507 1 18 1 0.542 1 1 1 H40 bmse000507 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000507 1 2 bmse000507 1 3 bmse000507 1 4 bmse000507 1 5 bmse000507 1 6 bmse000507 1 7 bmse000507 1 8 bmse000507 1 9 bmse000507 1 10 bmse000507 1 11 bmse000507 1 12 bmse000507 1 13 bmse000507 1 14 bmse000507 1 15 bmse000507 1 16 bmse000507 1 17 bmse000507 1 18 bmse000507 1 19 bmse000507 1 20 bmse000507 1 21 bmse000507 1 22 bmse000507 1 23 bmse000507 1 24 bmse000507 1 25 bmse000507 1 26 bmse000507 1 27 bmse000507 1 28 bmse000507 1 29 bmse000507 1 30 bmse000507 1 31 bmse000507 1 32 bmse000507 1 33 bmse000507 1 34 bmse000507 1 35 bmse000507 1 36 bmse000507 1 37 bmse000507 1 38 bmse000507 1 39 bmse000507 1 40 bmse000507 1 41 bmse000507 1 42 bmse000507 1 43 bmse000507 1 44 bmse000507 1 45 bmse000507 1 46 bmse000507 1 47 bmse000507 1 48 bmse000507 1 49 bmse000507 1 50 bmse000507 1 51 bmse000507 1 52 bmse000507 1 53 bmse000507 1 54 bmse000507 1 55 bmse000507 1 56 bmse000507 1 57 bmse000507 1 58 bmse000507 1 59 bmse000507 1 60 bmse000507 1 61 bmse000507 1 62 bmse000507 1 63 bmse000507 1 64 bmse000507 1 65 bmse000507 1 66 bmse000507 1 67 bmse000507 1 68 bmse000507 1 69 bmse000507 1 70 bmse000507 1 71 bmse000507 1 72 bmse000507 1 73 bmse000507 1 74 bmse000507 1 75 bmse000507 1 76 bmse000507 1 77 bmse000507 1 78 bmse000507 1 79 bmse000507 1 80 bmse000507 1 81 bmse000507 1 82 bmse000507 1 83 bmse000507 1 84 bmse000507 1 85 bmse000507 1 86 bmse000507 1 87 bmse000507 1 88 bmse000507 1 89 bmse000507 1 90 bmse000507 1 91 bmse000507 1 92 bmse000507 1 93 bmse000507 1 94 bmse000507 1 95 bmse000507 1 96 bmse000507 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 8.399 Height bmse000507 1 2 10.482 Height bmse000507 1 3 9.120 Height bmse000507 1 4 7.483 Height bmse000507 1 5 13.623 Height bmse000507 1 6 9.832 Height bmse000507 1 7 9.409 Height bmse000507 1 8 2.009 Height bmse000507 1 9 3.750 Height bmse000507 1 10 5.601 Height bmse000507 1 11 7.026 Height bmse000507 1 12 5.856 Height bmse000507 1 13 4.143 Height bmse000507 1 14 2.364 Height bmse000507 1 15 5.406 Height bmse000507 1 16 4.054 Height bmse000507 1 17 5.806 Height bmse000507 1 18 5.922 Height bmse000507 1 19 6.136 Height bmse000507 1 20 7.120 Height bmse000507 1 21 7.038 Height bmse000507 1 22 3.561 Height bmse000507 1 23 4.348 Height bmse000507 1 24 4.482 Height bmse000507 1 25 6.252 Height bmse000507 1 26 5.357 Height bmse000507 1 27 5.393 Height bmse000507 1 28 4.622 Height bmse000507 1 29 6.593 Height bmse000507 1 30 7.094 Height bmse000507 1 31 6.836 Height bmse000507 1 32 6.326 Height bmse000507 1 33 4.226 Height bmse000507 1 34 4.995 Height bmse000507 1 35 5.292 Height bmse000507 1 36 7.110 Height bmse000507 1 37 4.877 Height bmse000507 1 38 4.972 Height bmse000507 1 39 4.953 Height bmse000507 1 40 8.127 Height bmse000507 1 41 11.307 Height bmse000507 1 42 11.276 Height bmse000507 1 43 8.758 Height bmse000507 1 44 7.643 Height bmse000507 1 45 8.542 Height bmse000507 1 46 8.167 Height bmse000507 1 47 7.977 Height bmse000507 1 48 7.442 Height bmse000507 1 49 7.411 Height bmse000507 1 50 8.486 Height bmse000507 1 51 7.337 Height bmse000507 1 52 4.923 Height bmse000507 1 53 6.846 Height bmse000507 1 54 9.323 Height bmse000507 1 55 16.245 Height bmse000507 1 56 12.812 Height bmse000507 1 57 12.216 Height bmse000507 1 58 11.993 Height bmse000507 1 59 10.247 Height bmse000507 1 60 13.465 Height bmse000507 1 61 14.963 Height bmse000507 1 62 14.377 Height bmse000507 1 63 15.780 Height bmse000507 1 64 14.152 Height bmse000507 1 65 14.457 Height bmse000507 1 66 15.373 Height bmse000507 1 67 9.476 Height bmse000507 1 68 20.419 Height bmse000507 1 69 23.729 Height bmse000507 1 70 14.190 Height bmse000507 1 71 12.619 Height bmse000507 1 72 12.932 Height bmse000507 1 73 14.638 Height bmse000507 1 74 15.630 Height bmse000507 1 75 13.694 Height bmse000507 1 76 11.163 Height bmse000507 1 77 14.068 Height bmse000507 1 78 17.433 Height bmse000507 1 79 19.288 Height bmse000507 1 80 20.489 Height bmse000507 1 81 6.191 Height bmse000507 1 82 6.382 Height bmse000507 1 83 9.118 Height bmse000507 1 84 9.188 Height bmse000507 1 85 6.843 Height bmse000507 1 86 8.817 Height bmse000507 1 87 10.149 Height bmse000507 1 88 46.767 Height bmse000507 1 89 45.534 Height bmse000507 1 90 96.754 Height bmse000507 1 91 100.810 Height bmse000507 1 92 99.139 Height bmse000507 1 93 89.536 Height bmse000507 1 94 3.918 Height bmse000507 1 95 7.355 Height bmse000507 1 96 82.944 Height bmse000507 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 6.245 bmse000507 1 2 1 6.223 bmse000507 1 3 1 6.042 bmse000507 1 4 1 6.020 bmse000507 1 5 1 5.049 bmse000507 1 6 1 4.822 bmse000507 1 7 1 4.818 bmse000507 1 8 1 3.971 bmse000507 1 9 1 3.964 bmse000507 1 10 1 3.956 bmse000507 1 11 1 3.948 bmse000507 1 12 1 3.941 bmse000507 1 13 1 3.934 bmse000507 1 14 1 3.927 bmse000507 1 15 1 2.835 bmse000507 1 16 1 2.828 bmse000507 1 17 1 2.811 bmse000507 1 18 1 2.588 bmse000507 1 19 1 2.581 bmse000507 1 20 1 2.562 bmse000507 1 21 1 2.556 bmse000507 1 22 1 2.422 bmse000507 1 23 1 2.412 bmse000507 1 24 1 2.407 bmse000507 1 25 1 2.396 bmse000507 1 26 1 2.385 bmse000507 1 27 1 2.380 bmse000507 1 28 1 2.370 bmse000507 1 29 1 2.305 bmse000507 1 30 1 2.290 bmse000507 1 31 1 2.279 bmse000507 1 32 1 2.263 bmse000507 1 33 1 2.201 bmse000507 1 34 1 2.193 bmse000507 1 35 1 2.185 bmse000507 1 36 1 2.175 bmse000507 1 37 1 2.166 bmse000507 1 38 1 2.157 bmse000507 1 39 1 2.148 bmse000507 1 40 1 2.014 bmse000507 1 41 1 1.995 bmse000507 1 42 1 1.983 bmse000507 1 43 1 1.958 bmse000507 1 44 1 1.931 bmse000507 1 45 1 1.921 bmse000507 1 46 1 1.914 bmse000507 1 47 1 1.906 bmse000507 1 48 1 1.894 bmse000507 1 49 1 1.885 bmse000507 1 50 1 1.876 bmse000507 1 51 1 1.861 bmse000507 1 52 1 1.842 bmse000507 1 53 1 1.706 bmse000507 1 54 1 1.690 bmse000507 1 55 1 1.679 bmse000507 1 56 1 1.664 bmse000507 1 57 1 1.657 bmse000507 1 58 1 1.649 bmse000507 1 59 1 1.541 bmse000507 1 60 1 1.532 bmse000507 1 61 1 1.519 bmse000507 1 62 1 1.515 bmse000507 1 63 1 1.507 bmse000507 1 64 1 1.492 bmse000507 1 65 1 1.486 bmse000507 1 66 1 1.468 bmse000507 1 67 1 1.453 bmse000507 1 68 1 1.354 bmse000507 1 69 1 1.337 bmse000507 1 70 1 1.300 bmse000507 1 71 1 1.291 bmse000507 1 72 1 1.285 bmse000507 1 73 1 1.274 bmse000507 1 74 1 1.267 bmse000507 1 75 1 1.259 bmse000507 1 76 1 1.162 bmse000507 1 77 1 1.153 bmse000507 1 78 1 1.141 bmse000507 1 79 1 1.128 bmse000507 1 80 1 1.119 bmse000507 1 81 1 1.039 bmse000507 1 82 1 1.034 bmse000507 1 83 1 1.015 bmse000507 1 84 1 0.996 bmse000507 1 85 1 0.975 bmse000507 1 86 1 0.955 bmse000507 1 87 1 0.942 bmse000507 1 88 1 0.924 bmse000507 1 89 1 0.911 bmse000507 1 90 1 0.874 bmse000507 1 91 1 0.870 bmse000507 1 92 1 0.861 bmse000507 1 93 1 0.857 bmse000507 1 94 1 0.706 bmse000507 1 95 1 0.637 bmse000507 1 96 1 0.541 bmse000507 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 bmse000507 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000507 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000507 2 4 $software_4 bmse000507 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000507 2 2 bmse000507 2 3 bmse000507 2 4 bmse000507 2 5 bmse000507 2 6 bmse000507 2 7 bmse000507 2 8 bmse000507 2 9 bmse000507 2 10 bmse000507 2 11 bmse000507 2 12 bmse000507 2 13 bmse000507 2 14 bmse000507 2 15 bmse000507 2 16 bmse000507 2 17 bmse000507 2 18 bmse000507 2 19 bmse000507 2 20 bmse000507 2 21 bmse000507 2 22 bmse000507 2 23 bmse000507 2 24 bmse000507 2 25 bmse000507 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 1 145.041 bmse000507 2 2 1 142.366 bmse000507 2 3 1 134.981 bmse000507 2 4 1 122.470 bmse000507 2 5 1 117.465 bmse000507 2 6 1 112.447 bmse000507 2 7 1 69.254 bmse000507 2 8 1 56.582 bmse000507 2 9 1 56.341 bmse000507 2 10 1 45.858 bmse000507 2 11 1 40.531 bmse000507 2 12 1 39.497 bmse000507 2 13 1 36.135 bmse000507 2 14 1 35.119 bmse000507 2 15 1 31.939 bmse000507 2 16 1 29.023 bmse000507 2 17 1 28.011 bmse000507 2 18 1 27.662 bmse000507 2 19 1 23.863 bmse000507 2 20 1 23.584 bmse000507 2 21 1 22.820 bmse000507 2 22 1 22.561 bmse000507 2 23 1 22.256 bmse000507 2 24 1 18.845 bmse000507 2 25 1 11.997 bmse000507 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 145.041 1 1 1 C20 bmse000507 2 2 1 142.366 1 1 1 C22 bmse000507 2 3 1 134.981 1 1 1 C23 bmse000507 2 4 1 122.470 1 1 1 C13 bmse000507 2 5 1 117.465 1 1 1 C12 bmse000507 2 6 1 112.447 1 1 1 C3 bmse000507 2 7 1 69.254 1 1 1 C24 bmse000507 2 8 1 56.582 1 1 1 C25 bmse000507 2 9 1 56.341 1 1 1 C26 bmse000507 2 10 1 45.858 1 1 1 C18 bmse000507 2 11 1 40.531 1 1 1 C15 bmse000507 2 11 1 40.531 1 1 1 C16 bmse000507 2 11 1 40.531 1 1 1 C17 bmse000507 2 11 1 40.531 1 1 1 C7 bmse000507 2 11 1 40.531 1 1 1 C9 bmse000507 2 11 1 40.531 1 1 1 C6 bmse000507 2 11 1 40.531 1 1 1 C8 bmse000507 2 11 1 40.531 1 1 1 C14 bmse000507 2 12 1 39.497 1 1 1 C15 bmse000507 2 12 1 39.497 1 1 1 C16 bmse000507 2 12 1 39.497 1 1 1 C17 bmse000507 2 12 1 39.497 1 1 1 C7 bmse000507 2 12 1 39.497 1 1 1 C9 bmse000507 2 12 1 39.497 1 1 1 C6 bmse000507 2 12 1 39.497 1 1 1 C8 bmse000507 2 12 1 39.497 1 1 1 C14 bmse000507 2 13 1 36.135 1 1 1 C21 bmse000507 2 13 1 36.135 1 1 1 C19 bmse000507 2 13 1 36.135 1 1 1 C15 bmse000507 2 13 1 36.135 1 1 1 C16 bmse000507 2 13 1 36.135 1 1 1 C17 bmse000507 2 13 1 36.135 1 1 1 C7 bmse000507 2 13 1 36.135 1 1 1 C9 bmse000507 2 13 1 36.135 1 1 1 C6 bmse000507 2 13 1 36.135 1 1 1 C8 bmse000507 2 13 1 36.135 1 1 1 C14 bmse000507 2 14 1 35.119 1 1 1 C15 bmse000507 2 14 1 35.119 1 1 1 C16 bmse000507 2 14 1 35.119 1 1 1 C17 bmse000507 2 14 1 35.119 1 1 1 C7 bmse000507 2 14 1 35.119 1 1 1 C9 bmse000507 2 14 1 35.119 1 1 1 C6 bmse000507 2 14 1 35.119 1 1 1 C8 bmse000507 2 14 1 35.119 1 1 1 C14 bmse000507 2 15 1 31.939 1 1 1 C11 bmse000507 2 16 1 29.023 1 1 1 C10 bmse000507 2 17 1 28.011 1 1 1 C21 bmse000507 2 17 1 28.011 1 1 1 C19 bmse000507 2 18 1 27.662 1 1 1 C15 bmse000507 2 18 1 27.662 1 1 1 C16 bmse000507 2 18 1 27.662 1 1 1 C17 bmse000507 2 18 1 27.662 1 1 1 C7 bmse000507 2 18 1 27.662 1 1 1 C9 bmse000507 2 18 1 27.662 1 1 1 C6 bmse000507 2 18 1 27.662 1 1 1 C8 bmse000507 2 18 1 27.662 1 1 1 C14 bmse000507 2 19 1 23.863 1 1 1 C15 bmse000507 2 19 1 23.863 1 1 1 C16 bmse000507 2 19 1 23.863 1 1 1 C17 bmse000507 2 19 1 23.863 1 1 1 C7 bmse000507 2 19 1 23.863 1 1 1 C9 bmse000507 2 19 1 23.863 1 1 1 C6 bmse000507 2 19 1 23.863 1 1 1 C8 bmse000507 2 19 1 23.863 1 1 1 C14 bmse000507 2 20 1 23.584 1 1 1 C15 bmse000507 2 20 1 23.584 1 1 1 C16 bmse000507 2 20 1 23.584 1 1 1 C17 bmse000507 2 20 1 23.584 1 1 1 C7 bmse000507 2 20 1 23.584 1 1 1 C9 bmse000507 2 20 1 23.584 1 1 1 C6 bmse000507 2 20 1 23.584 1 1 1 C8 bmse000507 2 20 1 23.584 1 1 1 C14 bmse000507 2 21 1 22.820 1 1 1 C1 bmse000507 2 21 1 22.820 1 1 1 C2 bmse000507 2 22 1 22.561 1 1 1 C1 bmse000507 2 22 1 22.561 1 1 1 C2 bmse000507 2 23 1 22.256 1 1 1 C15 bmse000507 2 23 1 22.256 1 1 1 C16 bmse000507 2 23 1 22.256 1 1 1 C17 bmse000507 2 23 1 22.256 1 1 1 C7 bmse000507 2 23 1 22.256 1 1 1 C9 bmse000507 2 23 1 22.256 1 1 1 C6 bmse000507 2 23 1 22.256 1 1 1 C8 bmse000507 2 23 1 22.256 1 1 1 C14 bmse000507 2 24 1 18.845 1 1 1 C4 bmse000507 2 25 1 11.997 1 1 1 C5 bmse000507 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000507 2 2 bmse000507 2 3 bmse000507 2 4 bmse000507 2 5 bmse000507 2 6 bmse000507 2 7 bmse000507 2 8 bmse000507 2 9 bmse000507 2 10 bmse000507 2 11 bmse000507 2 12 bmse000507 2 13 bmse000507 2 14 bmse000507 2 15 bmse000507 2 16 bmse000507 2 17 bmse000507 2 18 bmse000507 2 19 bmse000507 2 20 bmse000507 2 21 bmse000507 2 22 bmse000507 2 23 bmse000507 2 24 bmse000507 2 25 bmse000507 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 20.833 Height bmse000507 2 2 21.960 Height bmse000507 2 3 17.674 Height bmse000507 2 4 19.318 Height bmse000507 2 5 19.432 Height bmse000507 2 6 17.139 Height bmse000507 2 7 19.918 Height bmse000507 2 8 34.983 Height bmse000507 2 9 25.712 Height bmse000507 2 10 32.806 Height bmse000507 2 11 22.253 Height bmse000507 2 12 33.234 Height bmse000507 2 13 48.981 Height bmse000507 2 14 22.688 Height bmse000507 2 15 16.364 Height bmse000507 2 16 19.786 Height bmse000507 2 17 24.675 Height bmse000507 2 18 24.359 Height bmse000507 2 19 29.127 Height bmse000507 2 20 26.858 Height bmse000507 2 21 27.690 Height bmse000507 2 22 29.434 Height bmse000507 2 23 20.191 Height bmse000507 2 24 22.437 Height bmse000507 2 25 24.420 Height bmse000507 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 1 145.050 bmse000507 2 2 1 142.370 bmse000507 2 3 1 134.989 bmse000507 2 4 1 122.475 bmse000507 2 5 1 117.474 bmse000507 2 6 1 112.460 bmse000507 2 7 1 69.267 bmse000507 2 8 1 56.599 bmse000507 2 9 1 56.358 bmse000507 2 10 1 45.875 bmse000507 2 11 1 40.543 bmse000507 2 12 1 39.515 bmse000507 2 13 1 36.151 bmse000507 2 14 1 35.138 bmse000507 2 15 1 31.959 bmse000507 2 16 1 29.049 bmse000507 2 17 1 28.028 bmse000507 2 18 1 27.677 bmse000507 2 19 1 23.879 bmse000507 2 20 1 23.601 bmse000507 2 21 1 22.844 bmse000507 2 22 1 22.576 bmse000507 2 23 1 22.274 bmse000507 2 24 1 18.861 bmse000507 2 25 1 12.024 bmse000507 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 bmse000507 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000507 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000507 3 4 $software_4 bmse000507 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000507 3 2 bmse000507 3 3 bmse000507 3 4 bmse000507 3 5 bmse000507 3 6 bmse000507 3 7 bmse000507 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 1 122.478 bmse000507 3 2 1 117.460 bmse000507 3 3 1 69.256 bmse000507 3 4 1 56.585 bmse000507 3 5 1 56.339 bmse000507 3 6 1 36.141 bmse000507 3 7 1 28.017 bmse000507 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 122.478 1 1 1 C13 bmse000507 3 2 1 117.460 1 1 1 C12 bmse000507 3 3 1 69.256 1 1 1 C24 bmse000507 3 4 1 56.585 1 1 1 C25 bmse000507 3 4 1 56.585 1 1 1 C26 bmse000507 3 5 1 56.339 1 1 1 C25 bmse000507 3 5 1 56.339 1 1 1 C26 bmse000507 3 6 1 36.141 1 1 1 C21 bmse000507 3 6 1 36.141 1 1 1 C19 bmse000507 3 7 1 28.017 1 1 1 C21 bmse000507 3 7 1 28.017 1 1 1 C19 bmse000507 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 bmse000507 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000507 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000507 4 4 $software_4 bmse000507 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000507 4 2 bmse000507 4 3 bmse000507 4 4 bmse000507 4 5 bmse000507 4 6 bmse000507 4 7 bmse000507 4 8 bmse000507 4 9 bmse000507 4 10 bmse000507 4 11 bmse000507 4 12 bmse000507 4 13 bmse000507 4 14 bmse000507 4 15 bmse000507 4 16 bmse000507 4 17 bmse000507 4 18 bmse000507 4 19 bmse000507 4 20 bmse000507 4 21 bmse000507 4 22 bmse000507 4 23 bmse000507 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 1 122.478 positive bmse000507 4 2 1 117.460 positive bmse000507 4 3 1 112.456 negative bmse000507 4 4 1 69.256 positive bmse000507 4 5 1 56.585 positive bmse000507 4 6 1 56.339 positive bmse000507 4 7 1 45.868 negative bmse000507 4 8 1 40.533 negative bmse000507 4 9 1 39.500 negative bmse000507 4 10 1 36.148 positive bmse000507 4 11 1 36.134 negative bmse000507 4 12 1 35.122 negative bmse000507 4 13 1 31.938 negative bmse000507 4 14 1 29.029 negative bmse000507 4 15 1 28.017 positive bmse000507 4 16 1 27.665 negative bmse000507 4 17 1 23.870 negative bmse000507 4 18 1 23.589 negative bmse000507 4 19 1 22.830 positive bmse000507 4 20 1 22.570 positive bmse000507 4 21 1 22.281 negative bmse000507 4 22 1 18.853 positive bmse000507 4 23 1 12.000 positive bmse000507 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 122.478 1 1 1 C13 bmse000507 4 2 1 117.460 1 1 1 C12 bmse000507 4 3 1 112.456 1 1 1 C3 bmse000507 4 4 1 69.256 1 1 1 C24 bmse000507 4 5 1 56.585 1 1 1 C25 bmse000507 4 5 1 56.585 1 1 1 C26 bmse000507 4 6 1 56.339 1 1 1 C25 bmse000507 4 6 1 56.339 1 1 1 C26 bmse000507 4 7 1 45.868 1 1 1 C18 bmse000507 4 8 1 40.533 1 1 1 C15 bmse000507 4 8 1 40.533 1 1 1 C16 bmse000507 4 8 1 40.533 1 1 1 C17 bmse000507 4 8 1 40.533 1 1 1 C7 bmse000507 4 8 1 40.533 1 1 1 C9 bmse000507 4 8 1 40.533 1 1 1 C6 bmse000507 4 8 1 40.533 1 1 1 C8 bmse000507 4 8 1 40.533 1 1 1 C14 bmse000507 4 9 1 39.500 1 1 1 C15 bmse000507 4 9 1 39.500 1 1 1 C16 bmse000507 4 9 1 39.500 1 1 1 C17 bmse000507 4 9 1 39.500 1 1 1 C7 bmse000507 4 9 1 39.500 1 1 1 C9 bmse000507 4 9 1 39.500 1 1 1 C6 bmse000507 4 9 1 39.500 1 1 1 C8 bmse000507 4 9 1 39.500 1 1 1 C14 bmse000507 4 10 1 36.148 1 1 1 C21 bmse000507 4 10 1 36.148 1 1 1 C19 bmse000507 4 11 1 36.134 1 1 1 C15 bmse000507 4 11 1 36.134 1 1 1 C16 bmse000507 4 11 1 36.134 1 1 1 C17 bmse000507 4 11 1 36.134 1 1 1 C7 bmse000507 4 11 1 36.134 1 1 1 C9 bmse000507 4 11 1 36.134 1 1 1 C6 bmse000507 4 11 1 36.134 1 1 1 C8 bmse000507 4 11 1 36.134 1 1 1 C14 bmse000507 4 12 1 35.122 1 1 1 C15 bmse000507 4 12 1 35.122 1 1 1 C16 bmse000507 4 12 1 35.122 1 1 1 C17 bmse000507 4 12 1 35.122 1 1 1 C7 bmse000507 4 12 1 35.122 1 1 1 C9 bmse000507 4 12 1 35.122 1 1 1 C6 bmse000507 4 12 1 35.122 1 1 1 C8 bmse000507 4 12 1 35.122 1 1 1 C14 bmse000507 4 13 1 31.938 1 1 1 C11 bmse000507 4 14 1 29.029 1 1 1 C10 bmse000507 4 15 1 28.017 1 1 1 C21 bmse000507 4 15 1 28.017 1 1 1 C19 bmse000507 4 16 1 27.665 1 1 1 C15 bmse000507 4 16 1 27.665 1 1 1 C16 bmse000507 4 16 1 27.665 1 1 1 C17 bmse000507 4 16 1 27.665 1 1 1 C7 bmse000507 4 16 1 27.665 1 1 1 C9 bmse000507 4 16 1 27.665 1 1 1 C6 bmse000507 4 16 1 27.665 1 1 1 C8 bmse000507 4 16 1 27.665 1 1 1 C14 bmse000507 4 17 1 23.870 1 1 1 C15 bmse000507 4 17 1 23.870 1 1 1 C16 bmse000507 4 17 1 23.870 1 1 1 C17 bmse000507 4 17 1 23.870 1 1 1 C7 bmse000507 4 17 1 23.870 1 1 1 C9 bmse000507 4 17 1 23.870 1 1 1 C6 bmse000507 4 17 1 23.870 1 1 1 C8 bmse000507 4 17 1 23.870 1 1 1 C14 bmse000507 4 18 1 23.589 1 1 1 C15 bmse000507 4 18 1 23.589 1 1 1 C16 bmse000507 4 18 1 23.589 1 1 1 C17 bmse000507 4 18 1 23.589 1 1 1 C7 bmse000507 4 18 1 23.589 1 1 1 C9 bmse000507 4 18 1 23.589 1 1 1 C6 bmse000507 4 18 1 23.589 1 1 1 C8 bmse000507 4 18 1 23.589 1 1 1 C14 bmse000507 4 19 1 22.830 1 1 1 C1 bmse000507 4 19 1 22.830 1 1 1 C2 bmse000507 4 20 1 22.570 1 1 1 C1 bmse000507 4 20 1 22.570 1 1 1 C2 bmse000507 4 21 1 22.281 1 1 1 C15 bmse000507 4 21 1 22.281 1 1 1 C16 bmse000507 4 21 1 22.281 1 1 1 C17 bmse000507 4 21 1 22.281 1 1 1 C7 bmse000507 4 21 1 22.281 1 1 1 C9 bmse000507 4 21 1 22.281 1 1 1 C6 bmse000507 4 21 1 22.281 1 1 1 C8 bmse000507 4 21 1 22.281 1 1 1 C14 bmse000507 4 22 1 18.853 1 1 1 C4 bmse000507 4 23 1 12.000 1 1 1 C5 bmse000507 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 bmse000507 _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' 4699.24812030075 bmse000507 5 2 C 13 'Full C' 21367.5213675214 bmse000507 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 bmse000507 5 3 $software_3 bmse000507 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000507 5 2 bmse000507 5 3 bmse000507 5 4 bmse000507 5 5 bmse000507 5 6 bmse000507 5 7 bmse000507 5 8 bmse000507 5 9 bmse000507 5 10 bmse000507 5 11 bmse000507 5 12 bmse000507 5 13 bmse000507 5 14 bmse000507 5 15 bmse000507 5 16 bmse000507 5 17 bmse000507 5 18 bmse000507 5 19 bmse000507 5 20 bmse000507 5 21 bmse000507 5 22 bmse000507 5 23 bmse000507 5 24 bmse000507 5 25 bmse000507 5 26 bmse000507 5 27 bmse000507 5 28 bmse000507 5 29 bmse000507 5 30 bmse000507 5 31 bmse000507 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 6.232 bmse000507 5 1 2 122.052 bmse000507 5 2 1 6.031 bmse000507 5 2 2 117.231 bmse000507 5 3 1 5.047 bmse000507 5 3 2 111.953 bmse000507 5 4 1 4.818 bmse000507 5 4 2 111.953 bmse000507 5 5 1 3.946 bmse000507 5 5 2 68.758 bmse000507 5 6 1 1.274 bmse000507 5 6 2 56.489 bmse000507 5 7 1 1.978 bmse000507 5 7 2 56.034 bmse000507 5 8 1 2.571 bmse000507 5 8 2 45.520 bmse000507 5 9 1 2.283 bmse000507 5 9 2 45.520 bmse000507 5 10 1 2.004 bmse000507 5 10 2 40.193 bmse000507 5 11 1 1.300 bmse000507 5 11 2 40.193 bmse000507 5 12 1 1.128 bmse000507 5 12 2 39.079 bmse000507 5 13 1 1.350 bmse000507 5 13 2 35.610 bmse000507 5 14 1 1.013 bmse000507 5 14 2 35.610 bmse000507 5 15 1 1.927 bmse000507 5 15 2 34.910 bmse000507 5 16 1 1.678 bmse000507 5 16 2 34.910 bmse000507 5 17 1 2.394 bmse000507 5 17 2 31.566 bmse000507 5 18 1 2.174 bmse000507 5 18 2 31.566 bmse000507 5 19 1 2.821 bmse000507 5 19 2 28.944 bmse000507 5 20 1 1.684 bmse000507 5 20 2 28.944 bmse000507 5 21 1 1.521 bmse000507 5 21 2 27.783 bmse000507 5 22 1 1.878 bmse000507 5 22 2 27.268 bmse000507 5 23 1 1.266 bmse000507 5 23 2 27.268 bmse000507 5 24 1 1.340 bmse000507 5 24 2 23.561 bmse000507 5 25 1 1.142 bmse000507 5 25 2 23.561 bmse000507 5 26 1 1.657 bmse000507 5 26 2 23.154 bmse000507 5 27 1 1.531 bmse000507 5 27 2 23.154 bmse000507 5 28 1 0.864 bmse000507 5 28 2 22.279 bmse000507 5 29 1 1.472 bmse000507 5 29 2 21.870 bmse000507 5 30 1 0.918 bmse000507 5 30 2 18.509 bmse000507 5 31 1 0.541 bmse000507 5 31 2 11.711 bmse000507 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 6.232 1 1 1 H56 bmse000507 5 1 2 122.052 1 1 1 C13 bmse000507 5 2 1 6.031 1 1 1 H55 bmse000507 5 2 2 117.231 1 1 1 C12 bmse000507 5 3 1 5.047 1 1 1 H35 bmse000507 5 3 1 5.047 1 1 1 H36 bmse000507 5 3 2 111.953 1 1 1 C3 bmse000507 5 4 1 4.818 1 1 1 H35 bmse000507 5 4 1 4.818 1 1 1 H36 bmse000507 5 4 2 111.953 1 1 1 C3 bmse000507 5 5 1 3.946 1 1 1 H69 bmse000507 5 5 2 68.758 1 1 1 C24 bmse000507 5 6 1 1.274 1 1 1 H70 bmse000507 5 6 1 1.274 1 1 1 H71 bmse000507 5 6 1 1.274 1 1 1 H59 bmse000507 5 6 1 1.274 1 1 1 H60 bmse000507 5 6 1 1.274 1 1 1 H61 bmse000507 5 6 1 1.274 1 1 1 H62 bmse000507 5 6 1 1.274 1 1 1 H63 bmse000507 5 6 1 1.274 1 1 1 H64 bmse000507 5 6 1 1.274 1 1 1 H45 bmse000507 5 6 1 1.274 1 1 1 H46 bmse000507 5 6 1 1.274 1 1 1 H51 bmse000507 5 6 1 1.274 1 1 1 H52 bmse000507 5 6 1 1.274 1 1 1 H49 bmse000507 5 6 1 1.274 1 1 1 H50 bmse000507 5 6 1 1.274 1 1 1 H43 bmse000507 5 6 1 1.274 1 1 1 H44 bmse000507 5 6 1 1.274 1 1 1 H47 bmse000507 5 6 1 1.274 1 1 1 H48 bmse000507 5 6 1 1.274 1 1 1 H57 bmse000507 5 6 1 1.274 1 1 1 H58 bmse000507 5 6 2 56.489 1 1 1 C25 bmse000507 5 6 2 56.489 1 1 1 C26 bmse000507 5 7 1 1.978 1 1 1 H70 bmse000507 5 7 1 1.978 1 1 1 H71 bmse000507 5 7 1 1.978 1 1 1 H59 bmse000507 5 7 1 1.978 1 1 1 H60 bmse000507 5 7 1 1.978 1 1 1 H61 bmse000507 5 7 1 1.978 1 1 1 H62 bmse000507 5 7 1 1.978 1 1 1 H63 bmse000507 5 7 1 1.978 1 1 1 H64 bmse000507 5 7 1 1.978 1 1 1 H45 bmse000507 5 7 1 1.978 1 1 1 H46 bmse000507 5 7 1 1.978 1 1 1 H51 bmse000507 5 7 1 1.978 1 1 1 H52 bmse000507 5 7 1 1.978 1 1 1 H49 bmse000507 5 7 1 1.978 1 1 1 H50 bmse000507 5 7 1 1.978 1 1 1 H43 bmse000507 5 7 1 1.978 1 1 1 H44 bmse000507 5 7 1 1.978 1 1 1 H47 bmse000507 5 7 1 1.978 1 1 1 H48 bmse000507 5 7 1 1.978 1 1 1 H57 bmse000507 5 7 1 1.978 1 1 1 H58 bmse000507 5 7 2 56.034 1 1 1 C25 bmse000507 5 7 2 56.034 1 1 1 C26 bmse000507 5 8 1 2.571 1 1 1 H65 bmse000507 5 8 1 2.571 1 1 1 H66 bmse000507 5 8 2 45.520 1 1 1 C18 bmse000507 5 9 1 2.283 1 1 1 H65 bmse000507 5 9 1 2.283 1 1 1 H66 bmse000507 5 9 2 45.520 1 1 1 C18 bmse000507 5 10 1 2.004 1 1 1 H70 bmse000507 5 10 1 2.004 1 1 1 H71 bmse000507 5 10 1 2.004 1 1 1 H59 bmse000507 5 10 1 2.004 1 1 1 H60 bmse000507 5 10 1 2.004 1 1 1 H61 bmse000507 5 10 1 2.004 1 1 1 H62 bmse000507 5 10 1 2.004 1 1 1 H63 bmse000507 5 10 1 2.004 1 1 1 H64 bmse000507 5 10 1 2.004 1 1 1 H45 bmse000507 5 10 1 2.004 1 1 1 H46 bmse000507 5 10 1 2.004 1 1 1 H51 bmse000507 5 10 1 2.004 1 1 1 H52 bmse000507 5 10 1 2.004 1 1 1 H49 bmse000507 5 10 1 2.004 1 1 1 H50 bmse000507 5 10 1 2.004 1 1 1 H43 bmse000507 5 10 1 2.004 1 1 1 H44 bmse000507 5 10 1 2.004 1 1 1 H47 bmse000507 5 10 1 2.004 1 1 1 H48 bmse000507 5 10 1 2.004 1 1 1 H57 bmse000507 5 10 1 2.004 1 1 1 H58 bmse000507 5 10 2 40.193 1 1 1 C15 bmse000507 5 10 2 40.193 1 1 1 C16 bmse000507 5 10 2 40.193 1 1 1 C17 bmse000507 5 10 2 40.193 1 1 1 C7 bmse000507 5 10 2 40.193 1 1 1 C9 bmse000507 5 10 2 40.193 1 1 1 C6 bmse000507 5 10 2 40.193 1 1 1 C8 bmse000507 5 10 2 40.193 1 1 1 C14 bmse000507 5 11 1 1.300 1 1 1 H70 bmse000507 5 11 1 1.300 1 1 1 H71 bmse000507 5 11 1 1.300 1 1 1 H59 bmse000507 5 11 1 1.300 1 1 1 H60 bmse000507 5 11 1 1.300 1 1 1 H61 bmse000507 5 11 1 1.300 1 1 1 H62 bmse000507 5 11 1 1.300 1 1 1 H63 bmse000507 5 11 1 1.300 1 1 1 H64 bmse000507 5 11 1 1.300 1 1 1 H45 bmse000507 5 11 1 1.300 1 1 1 H46 bmse000507 5 11 1 1.300 1 1 1 H51 bmse000507 5 11 1 1.300 1 1 1 H52 bmse000507 5 11 1 1.300 1 1 1 H49 bmse000507 5 11 1 1.300 1 1 1 H50 bmse000507 5 11 1 1.300 1 1 1 H43 bmse000507 5 11 1 1.300 1 1 1 H44 bmse000507 5 11 1 1.300 1 1 1 H47 bmse000507 5 11 1 1.300 1 1 1 H48 bmse000507 5 11 1 1.300 1 1 1 H57 bmse000507 5 11 1 1.300 1 1 1 H58 bmse000507 5 11 2 40.193 1 1 1 C15 bmse000507 5 11 2 40.193 1 1 1 C16 bmse000507 5 11 2 40.193 1 1 1 C17 bmse000507 5 11 2 40.193 1 1 1 C7 bmse000507 5 11 2 40.193 1 1 1 C9 bmse000507 5 11 2 40.193 1 1 1 C6 bmse000507 5 11 2 40.193 1 1 1 C8 bmse000507 5 11 2 40.193 1 1 1 C14 bmse000507 5 12 1 1.128 1 1 1 H59 bmse000507 5 12 1 1.128 1 1 1 H60 bmse000507 5 12 1 1.128 1 1 1 H61 bmse000507 5 12 1 1.128 1 1 1 H62 bmse000507 5 12 1 1.128 1 1 1 H63 bmse000507 5 12 1 1.128 1 1 1 H64 bmse000507 5 12 1 1.128 1 1 1 H45 bmse000507 5 12 1 1.128 1 1 1 H46 bmse000507 5 12 1 1.128 1 1 1 H51 bmse000507 5 12 1 1.128 1 1 1 H52 bmse000507 5 12 1 1.128 1 1 1 H49 bmse000507 5 12 1 1.128 1 1 1 H50 bmse000507 5 12 1 1.128 1 1 1 H43 bmse000507 5 12 1 1.128 1 1 1 H44 bmse000507 5 12 1 1.128 1 1 1 H47 bmse000507 5 12 1 1.128 1 1 1 H48 bmse000507 5 12 1 1.128 1 1 1 H57 bmse000507 5 12 1 1.128 1 1 1 H58 bmse000507 5 12 2 39.079 1 1 1 C15 bmse000507 5 12 2 39.079 1 1 1 C16 bmse000507 5 12 2 39.079 1 1 1 C17 bmse000507 5 12 2 39.079 1 1 1 C7 bmse000507 5 12 2 39.079 1 1 1 C9 bmse000507 5 12 2 39.079 1 1 1 C6 bmse000507 5 12 2 39.079 1 1 1 C8 bmse000507 5 12 2 39.079 1 1 1 C14 bmse000507 5 13 1 1.350 1 1 1 H59 bmse000507 5 13 1 1.350 1 1 1 H60 bmse000507 5 13 1 1.350 1 1 1 H61 bmse000507 5 13 1 1.350 1 1 1 H62 bmse000507 5 13 1 1.350 1 1 1 H63 bmse000507 5 13 1 1.350 1 1 1 H64 bmse000507 5 13 1 1.350 1 1 1 H45 bmse000507 5 13 1 1.350 1 1 1 H46 bmse000507 5 13 1 1.350 1 1 1 H51 bmse000507 5 13 1 1.350 1 1 1 H52 bmse000507 5 13 1 1.350 1 1 1 H49 bmse000507 5 13 1 1.350 1 1 1 H50 bmse000507 5 13 1 1.350 1 1 1 H43 bmse000507 5 13 1 1.350 1 1 1 H44 bmse000507 5 13 1 1.350 1 1 1 H47 bmse000507 5 13 1 1.350 1 1 1 H48 bmse000507 5 13 1 1.350 1 1 1 H57 bmse000507 5 13 1 1.350 1 1 1 H58 bmse000507 5 13 2 35.610 1 1 1 C15 bmse000507 5 13 2 35.610 1 1 1 C16 bmse000507 5 13 2 35.610 1 1 1 C17 bmse000507 5 13 2 35.610 1 1 1 C7 bmse000507 5 13 2 35.610 1 1 1 C9 bmse000507 5 13 2 35.610 1 1 1 C6 bmse000507 5 13 2 35.610 1 1 1 C8 bmse000507 5 13 2 35.610 1 1 1 C14 bmse000507 5 14 1 1.013 1 1 1 H59 bmse000507 5 14 1 1.013 1 1 1 H60 bmse000507 5 14 1 1.013 1 1 1 H61 bmse000507 5 14 1 1.013 1 1 1 H62 bmse000507 5 14 1 1.013 1 1 1 H63 bmse000507 5 14 1 1.013 1 1 1 H64 bmse000507 5 14 1 1.013 1 1 1 H68 bmse000507 5 14 1 1.013 1 1 1 H45 bmse000507 5 14 1 1.013 1 1 1 H46 bmse000507 5 14 1 1.013 1 1 1 H51 bmse000507 5 14 1 1.013 1 1 1 H52 bmse000507 5 14 1 1.013 1 1 1 H49 bmse000507 5 14 1 1.013 1 1 1 H50 bmse000507 5 14 1 1.013 1 1 1 H43 bmse000507 5 14 1 1.013 1 1 1 H44 bmse000507 5 14 1 1.013 1 1 1 H47 bmse000507 5 14 1 1.013 1 1 1 H48 bmse000507 5 14 1 1.013 1 1 1 H67 bmse000507 5 14 1 1.013 1 1 1 H57 bmse000507 5 14 1 1.013 1 1 1 H58 bmse000507 5 14 2 35.610 1 1 1 C21 bmse000507 5 14 2 35.610 1 1 1 C19 bmse000507 5 15 1 1.927 1 1 1 H70 bmse000507 5 15 1 1.927 1 1 1 H71 bmse000507 5 15 1 1.927 1 1 1 H59 bmse000507 5 15 1 1.927 1 1 1 H60 bmse000507 5 15 1 1.927 1 1 1 H61 bmse000507 5 15 1 1.927 1 1 1 H62 bmse000507 5 15 1 1.927 1 1 1 H63 bmse000507 5 15 1 1.927 1 1 1 H64 bmse000507 5 15 1 1.927 1 1 1 H45 bmse000507 5 15 1 1.927 1 1 1 H46 bmse000507 5 15 1 1.927 1 1 1 H51 bmse000507 5 15 1 1.927 1 1 1 H52 bmse000507 5 15 1 1.927 1 1 1 H49 bmse000507 5 15 1 1.927 1 1 1 H50 bmse000507 5 15 1 1.927 1 1 1 H43 bmse000507 5 15 1 1.927 1 1 1 H44 bmse000507 5 15 1 1.927 1 1 1 H47 bmse000507 5 15 1 1.927 1 1 1 H48 bmse000507 5 15 1 1.927 1 1 1 H57 bmse000507 5 15 1 1.927 1 1 1 H58 bmse000507 5 15 2 34.910 1 1 1 C15 bmse000507 5 15 2 34.910 1 1 1 C16 bmse000507 5 15 2 34.910 1 1 1 C17 bmse000507 5 15 2 34.910 1 1 1 C7 bmse000507 5 15 2 34.910 1 1 1 C9 bmse000507 5 15 2 34.910 1 1 1 C6 bmse000507 5 15 2 34.910 1 1 1 C8 bmse000507 5 15 2 34.910 1 1 1 C14 bmse000507 5 16 1 1.678 1 1 1 H59 bmse000507 5 16 1 1.678 1 1 1 H60 bmse000507 5 16 1 1.678 1 1 1 H61 bmse000507 5 16 1 1.678 1 1 1 H62 bmse000507 5 16 1 1.678 1 1 1 H63 bmse000507 5 16 1 1.678 1 1 1 H64 bmse000507 5 16 1 1.678 1 1 1 H45 bmse000507 5 16 1 1.678 1 1 1 H46 bmse000507 5 16 1 1.678 1 1 1 H51 bmse000507 5 16 1 1.678 1 1 1 H52 bmse000507 5 16 1 1.678 1 1 1 H49 bmse000507 5 16 1 1.678 1 1 1 H50 bmse000507 5 16 1 1.678 1 1 1 H43 bmse000507 5 16 1 1.678 1 1 1 H44 bmse000507 5 16 1 1.678 1 1 1 H47 bmse000507 5 16 1 1.678 1 1 1 H48 bmse000507 5 16 1 1.678 1 1 1 H57 bmse000507 5 16 1 1.678 1 1 1 H58 bmse000507 5 16 2 34.910 1 1 1 C15 bmse000507 5 16 2 34.910 1 1 1 C16 bmse000507 5 16 2 34.910 1 1 1 C17 bmse000507 5 16 2 34.910 1 1 1 C7 bmse000507 5 16 2 34.910 1 1 1 C9 bmse000507 5 16 2 34.910 1 1 1 C6 bmse000507 5 16 2 34.910 1 1 1 C8 bmse000507 5 16 2 34.910 1 1 1 C14 bmse000507 5 17 1 2.394 1 1 1 H53 bmse000507 5 17 1 2.394 1 1 1 H54 bmse000507 5 17 2 31.566 1 1 1 C11 bmse000507 5 18 1 2.174 1 1 1 H53 bmse000507 5 18 1 2.174 1 1 1 H54 bmse000507 5 18 2 31.566 1 1 1 C11 bmse000507 5 19 1 2.821 1 1 1 H51 bmse000507 5 19 1 2.821 1 1 1 H52 bmse000507 5 19 2 28.944 1 1 1 C10 bmse000507 5 20 1 1.684 1 1 1 H59 bmse000507 5 20 1 1.684 1 1 1 H60 bmse000507 5 20 1 1.684 1 1 1 H61 bmse000507 5 20 1 1.684 1 1 1 H62 bmse000507 5 20 1 1.684 1 1 1 H63 bmse000507 5 20 1 1.684 1 1 1 H64 bmse000507 5 20 1 1.684 1 1 1 H45 bmse000507 5 20 1 1.684 1 1 1 H46 bmse000507 5 20 1 1.684 1 1 1 H51 bmse000507 5 20 1 1.684 1 1 1 H52 bmse000507 5 20 1 1.684 1 1 1 H49 bmse000507 5 20 1 1.684 1 1 1 H50 bmse000507 5 20 1 1.684 1 1 1 H43 bmse000507 5 20 1 1.684 1 1 1 H44 bmse000507 5 20 1 1.684 1 1 1 H47 bmse000507 5 20 1 1.684 1 1 1 H48 bmse000507 5 20 1 1.684 1 1 1 H57 bmse000507 5 20 1 1.684 1 1 1 H58 bmse000507 5 20 2 28.944 1 1 1 C10 bmse000507 5 21 1 1.521 1 1 1 H59 bmse000507 5 21 1 1.521 1 1 1 H60 bmse000507 5 21 1 1.521 1 1 1 H61 bmse000507 5 21 1 1.521 1 1 1 H62 bmse000507 5 21 1 1.521 1 1 1 H63 bmse000507 5 21 1 1.521 1 1 1 H64 bmse000507 5 21 1 1.521 1 1 1 H45 bmse000507 5 21 1 1.521 1 1 1 H46 bmse000507 5 21 1 1.521 1 1 1 H51 bmse000507 5 21 1 1.521 1 1 1 H52 bmse000507 5 21 1 1.521 1 1 1 H49 bmse000507 5 21 1 1.521 1 1 1 H50 bmse000507 5 21 1 1.521 1 1 1 H43 bmse000507 5 21 1 1.521 1 1 1 H44 bmse000507 5 21 1 1.521 1 1 1 H47 bmse000507 5 21 1 1.521 1 1 1 H48 bmse000507 5 21 1 1.521 1 1 1 H57 bmse000507 5 21 1 1.521 1 1 1 H58 bmse000507 5 21 2 27.783 1 1 1 C19 bmse000507 5 21 2 27.783 1 1 1 C21 bmse000507 5 22 1 1.878 1 1 1 H59 bmse000507 5 22 1 1.878 1 1 1 H60 bmse000507 5 22 1 1.878 1 1 1 H61 bmse000507 5 22 1 1.878 1 1 1 H62 bmse000507 5 22 1 1.878 1 1 1 H63 bmse000507 5 22 1 1.878 1 1 1 H64 bmse000507 5 22 1 1.878 1 1 1 H45 bmse000507 5 22 1 1.878 1 1 1 H46 bmse000507 5 22 1 1.878 1 1 1 H51 bmse000507 5 22 1 1.878 1 1 1 H52 bmse000507 5 22 1 1.878 1 1 1 H49 bmse000507 5 22 1 1.878 1 1 1 H50 bmse000507 5 22 1 1.878 1 1 1 H43 bmse000507 5 22 1 1.878 1 1 1 H44 bmse000507 5 22 1 1.878 1 1 1 H47 bmse000507 5 22 1 1.878 1 1 1 H48 bmse000507 5 22 1 1.878 1 1 1 H57 bmse000507 5 22 1 1.878 1 1 1 H58 bmse000507 5 22 2 27.268 1 1 1 C15 bmse000507 5 22 2 27.268 1 1 1 C16 bmse000507 5 22 2 27.268 1 1 1 C17 bmse000507 5 22 2 27.268 1 1 1 C7 bmse000507 5 22 2 27.268 1 1 1 C9 bmse000507 5 22 2 27.268 1 1 1 C6 bmse000507 5 22 2 27.268 1 1 1 C8 bmse000507 5 22 2 27.268 1 1 1 C14 bmse000507 5 23 1 1.266 1 1 1 H59 bmse000507 5 23 1 1.266 1 1 1 H60 bmse000507 5 23 1 1.266 1 1 1 H61 bmse000507 5 23 1 1.266 1 1 1 H62 bmse000507 5 23 1 1.266 1 1 1 H63 bmse000507 5 23 1 1.266 1 1 1 H64 bmse000507 5 23 1 1.266 1 1 1 H45 bmse000507 5 23 1 1.266 1 1 1 H46 bmse000507 5 23 1 1.266 1 1 1 H51 bmse000507 5 23 1 1.266 1 1 1 H52 bmse000507 5 23 1 1.266 1 1 1 H49 bmse000507 5 23 1 1.266 1 1 1 H50 bmse000507 5 23 1 1.266 1 1 1 H43 bmse000507 5 23 1 1.266 1 1 1 H44 bmse000507 5 23 1 1.266 1 1 1 H47 bmse000507 5 23 1 1.266 1 1 1 H48 bmse000507 5 23 1 1.266 1 1 1 H57 bmse000507 5 23 1 1.266 1 1 1 H58 bmse000507 5 23 2 27.268 1 1 1 C15 bmse000507 5 23 2 27.268 1 1 1 C16 bmse000507 5 23 2 27.268 1 1 1 C17 bmse000507 5 23 2 27.268 1 1 1 C7 bmse000507 5 23 2 27.268 1 1 1 C9 bmse000507 5 23 2 27.268 1 1 1 C6 bmse000507 5 23 2 27.268 1 1 1 C8 bmse000507 5 23 2 27.268 1 1 1 C14 bmse000507 5 24 1 1.340 1 1 1 H59 bmse000507 5 24 1 1.340 1 1 1 H60 bmse000507 5 24 1 1.340 1 1 1 H61 bmse000507 5 24 1 1.340 1 1 1 H62 bmse000507 5 24 1 1.340 1 1 1 H63 bmse000507 5 24 1 1.340 1 1 1 H64 bmse000507 5 24 1 1.340 1 1 1 H45 bmse000507 5 24 1 1.340 1 1 1 H46 bmse000507 5 24 1 1.340 1 1 1 H51 bmse000507 5 24 1 1.340 1 1 1 H52 bmse000507 5 24 1 1.340 1 1 1 H49 bmse000507 5 24 1 1.340 1 1 1 H50 bmse000507 5 24 1 1.340 1 1 1 H43 bmse000507 5 24 1 1.340 1 1 1 H44 bmse000507 5 24 1 1.340 1 1 1 H47 bmse000507 5 24 1 1.340 1 1 1 H48 bmse000507 5 24 1 1.340 1 1 1 H57 bmse000507 5 24 1 1.340 1 1 1 H58 bmse000507 5 24 2 23.561 1 1 1 C15 bmse000507 5 24 2 23.561 1 1 1 C16 bmse000507 5 24 2 23.561 1 1 1 C17 bmse000507 5 24 2 23.561 1 1 1 C7 bmse000507 5 24 2 23.561 1 1 1 C9 bmse000507 5 24 2 23.561 1 1 1 C6 bmse000507 5 24 2 23.561 1 1 1 C8 bmse000507 5 24 2 23.561 1 1 1 C14 bmse000507 5 25 1 1.142 1 1 1 H59 bmse000507 5 25 1 1.142 1 1 1 H60 bmse000507 5 25 1 1.142 1 1 1 H61 bmse000507 5 25 1 1.142 1 1 1 H62 bmse000507 5 25 1 1.142 1 1 1 H63 bmse000507 5 25 1 1.142 1 1 1 H64 bmse000507 5 25 1 1.142 1 1 1 H45 bmse000507 5 25 1 1.142 1 1 1 H46 bmse000507 5 25 1 1.142 1 1 1 H51 bmse000507 5 25 1 1.142 1 1 1 H52 bmse000507 5 25 1 1.142 1 1 1 H49 bmse000507 5 25 1 1.142 1 1 1 H50 bmse000507 5 25 1 1.142 1 1 1 H43 bmse000507 5 25 1 1.142 1 1 1 H44 bmse000507 5 25 1 1.142 1 1 1 H47 bmse000507 5 25 1 1.142 1 1 1 H48 bmse000507 5 25 1 1.142 1 1 1 H57 bmse000507 5 25 1 1.142 1 1 1 H58 bmse000507 5 25 2 23.561 1 1 1 C15 bmse000507 5 25 2 23.561 1 1 1 C16 bmse000507 5 25 2 23.561 1 1 1 C17 bmse000507 5 25 2 23.561 1 1 1 C7 bmse000507 5 25 2 23.561 1 1 1 C9 bmse000507 5 25 2 23.561 1 1 1 C6 bmse000507 5 25 2 23.561 1 1 1 C8 bmse000507 5 25 2 23.561 1 1 1 C14 bmse000507 5 26 1 1.657 1 1 1 H59 bmse000507 5 26 1 1.657 1 1 1 H60 bmse000507 5 26 1 1.657 1 1 1 H61 bmse000507 5 26 1 1.657 1 1 1 H62 bmse000507 5 26 1 1.657 1 1 1 H63 bmse000507 5 26 1 1.657 1 1 1 H64 bmse000507 5 26 1 1.657 1 1 1 H45 bmse000507 5 26 1 1.657 1 1 1 H46 bmse000507 5 26 1 1.657 1 1 1 H51 bmse000507 5 26 1 1.657 1 1 1 H52 bmse000507 5 26 1 1.657 1 1 1 H49 bmse000507 5 26 1 1.657 1 1 1 H50 bmse000507 5 26 1 1.657 1 1 1 H43 bmse000507 5 26 1 1.657 1 1 1 H44 bmse000507 5 26 1 1.657 1 1 1 H47 bmse000507 5 26 1 1.657 1 1 1 H48 bmse000507 5 26 1 1.657 1 1 1 H57 bmse000507 5 26 1 1.657 1 1 1 H58 bmse000507 5 26 2 23.154 1 1 1 C15 bmse000507 5 26 2 23.154 1 1 1 C16 bmse000507 5 26 2 23.154 1 1 1 C17 bmse000507 5 26 2 23.154 1 1 1 C7 bmse000507 5 26 2 23.154 1 1 1 C9 bmse000507 5 26 2 23.154 1 1 1 C6 bmse000507 5 26 2 23.154 1 1 1 C8 bmse000507 5 26 2 23.154 1 1 1 C14 bmse000507 5 27 1 1.531 1 1 1 H59 bmse000507 5 27 1 1.531 1 1 1 H60 bmse000507 5 27 1 1.531 1 1 1 H61 bmse000507 5 27 1 1.531 1 1 1 H62 bmse000507 5 27 1 1.531 1 1 1 H63 bmse000507 5 27 1 1.531 1 1 1 H64 bmse000507 5 27 1 1.531 1 1 1 H45 bmse000507 5 27 1 1.531 1 1 1 H46 bmse000507 5 27 1 1.531 1 1 1 H51 bmse000507 5 27 1 1.531 1 1 1 H52 bmse000507 5 27 1 1.531 1 1 1 H49 bmse000507 5 27 1 1.531 1 1 1 H50 bmse000507 5 27 1 1.531 1 1 1 H43 bmse000507 5 27 1 1.531 1 1 1 H44 bmse000507 5 27 1 1.531 1 1 1 H47 bmse000507 5 27 1 1.531 1 1 1 H48 bmse000507 5 27 1 1.531 1 1 1 H57 bmse000507 5 27 1 1.531 1 1 1 H58 bmse000507 5 27 2 23.154 1 1 1 C15 bmse000507 5 27 2 23.154 1 1 1 C16 bmse000507 5 27 2 23.154 1 1 1 C17 bmse000507 5 27 2 23.154 1 1 1 C7 bmse000507 5 27 2 23.154 1 1 1 C9 bmse000507 5 27 2 23.154 1 1 1 C6 bmse000507 5 27 2 23.154 1 1 1 C8 bmse000507 5 27 2 23.154 1 1 1 C14 bmse000507 5 28 1 0.864 1 1 1 H31 bmse000507 5 28 1 0.864 1 1 1 H29 bmse000507 5 28 1 0.864 1 1 1 H30 bmse000507 5 28 1 0.864 1 1 1 H33 bmse000507 5 28 1 0.864 1 1 1 H34 bmse000507 5 28 1 0.864 1 1 1 H32 bmse000507 5 28 2 22.279 1 1 1 C1 bmse000507 5 28 2 22.279 1 1 1 C2 bmse000507 5 29 1 1.472 1 1 1 H59 bmse000507 5 29 1 1.472 1 1 1 H60 bmse000507 5 29 1 1.472 1 1 1 H61 bmse000507 5 29 1 1.472 1 1 1 H62 bmse000507 5 29 1 1.472 1 1 1 H63 bmse000507 5 29 1 1.472 1 1 1 H64 bmse000507 5 29 1 1.472 1 1 1 H45 bmse000507 5 29 1 1.472 1 1 1 H46 bmse000507 5 29 1 1.472 1 1 1 H51 bmse000507 5 29 1 1.472 1 1 1 H52 bmse000507 5 29 1 1.472 1 1 1 H49 bmse000507 5 29 1 1.472 1 1 1 H50 bmse000507 5 29 1 1.472 1 1 1 H43 bmse000507 5 29 1 1.472 1 1 1 H44 bmse000507 5 29 1 1.472 1 1 1 H47 bmse000507 5 29 1 1.472 1 1 1 H48 bmse000507 5 29 1 1.472 1 1 1 H57 bmse000507 5 29 1 1.472 1 1 1 H58 bmse000507 5 29 2 21.870 1 1 1 C15 bmse000507 5 29 2 21.870 1 1 1 C16 bmse000507 5 29 2 21.870 1 1 1 C17 bmse000507 5 29 2 21.870 1 1 1 C7 bmse000507 5 29 2 21.870 1 1 1 C9 bmse000507 5 29 2 21.870 1 1 1 C6 bmse000507 5 29 2 21.870 1 1 1 C8 bmse000507 5 29 2 21.870 1 1 1 C14 bmse000507 5 30 1 0.918 1 1 1 H38 bmse000507 5 30 1 0.918 1 1 1 H39 bmse000507 5 30 1 0.918 1 1 1 H37 bmse000507 5 30 2 18.509 1 1 1 C4 bmse000507 5 31 1 0.541 1 1 1 H41 bmse000507 5 31 1 0.541 1 1 1 H42 bmse000507 5 31 1 0.541 1 1 1 H40 bmse000507 5 31 2 11.711 1 1 1 C5 bmse000507 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 bmse000507 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6510.41666666667 bmse000507 6 2 C 13 'Full C' 28901.7341040462 bmse000507 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 bmse000507 6 3 $software_3 bmse000507 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000507 6 2 bmse000507 6 3 bmse000507 6 4 bmse000507 6 5 bmse000507 6 6 bmse000507 6 7 bmse000507 6 8 bmse000507 6 9 bmse000507 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.013 bmse000507 6 1 2 135.351 bmse000507 6 2 1 6.070 bmse000507 6 2 2 56.226 bmse000507 6 3 1 6.068 bmse000507 6 3 2 28.769 bmse000507 6 4 1 4.000 bmse000507 6 4 2 45.709 bmse000507 6 5 1 0.598 bmse000507 6 5 2 56.456 bmse000507 6 6 1 0.964 bmse000507 6 6 2 56.984 bmse000507 6 7 1 3.994 bmse000507 6 7 2 31.888 bmse000507 6 8 1 5.094 bmse000507 6 8 2 32.162 bmse000507 6 9 1 6.093 bmse000507 6 9 2 29.084 bmse000507 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.013 1 1 1 H69 bmse000507 6 1 2 135.351 1 1 1 C23 bmse000507 6 2 1 6.070 1 1 1 H55 bmse000507 6 2 2 56.226 1 1 1 C26 bmse000507 6 3 1 6.068 1 1 1 H55 bmse000507 6 3 2 28.769 1 1 1 C10 bmse000507 6 4 1 4.000 1 1 1 H69 bmse000507 6 4 2 45.709 1 1 1 C18 bmse000507 6 5 1 0.598 1 1 1 H41 bmse000507 6 5 1 0.598 1 1 1 H42 bmse000507 6 5 1 0.598 1 1 1 H40 bmse000507 6 5 2 56.456 1 1 1 C25 bmse000507 6 6 1 0.964 1 1 1 H38 bmse000507 6 6 1 0.964 1 1 1 H39 bmse000507 6 6 1 0.964 1 1 1 H37 bmse000507 6 6 2 56.984 1 1 1 C25 bmse000507 6 7 1 3.994 1 1 1 H69 bmse000507 6 7 2 31.888 1 1 1 C11 bmse000507 6 7 2 31.888 1 1 1 C14 bmse000507 6 8 1 5.094 1 1 1 H35 bmse000507 6 8 1 5.094 1 1 1 H36 bmse000507 6 8 2 32.162 1 1 1 C11 bmse000507 6 9 1 6.093 1 1 1 H55 bmse000507 6 9 2 29.084 1 1 1 C10 bmse000507 6 stop_ save_