data_bmse000547 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000547 _Entry.Title delta_tocopherol _Entry.Version_type update _Entry.Submission_date 2008-12-11 _Entry.Accession_date 2008-12-11 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-12-11 _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/BMSE000547 _Entry.BMRB_internal_directory_name delta_tocopherol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000547 2 Emilie Ponce ? bmse000547 3 Mark Anderson E. bmse000547 4 John Markley L. bmse000547 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 bmse000547 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000547 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 27 bmse000547 '1H chemical shifts' 0 bmse000547 '1H chemical shifts' 46 bmse000547 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-12-11 2008-12-11 original BMRB 'Original spectra from MMC' bmse000547 2 2009-02-24 2008-12-11 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000547 3 2009-06-03 2008-12-11 update Author 'Updated data with new 13C reference' bmse000547 4 2009-06-04 2008-12-11 update Author 'Updated data with new 13C reference' bmse000547 5 2009-07-20 2008-12-11 update BMRB 'Updated the InChI string to match PubChem' bmse000547 6 2009-08-25 2008-12-11 update Author 'removed previous assignments, ' bmse000547 7 2009-08-25 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000547 8 2010-02-17 2008-12-11 update Author 'updated peak lists and data because of new referencing' bmse000547 9 2010-04-07 2008-12-11 update Author 'updated peak lists and data because of new referencing' bmse000547 10 2010-11-11 2008-12-11 update BMRB 'Reset sweep widths to those found in parameter files' bmse000547 11 2010-11-11 2008-12-11 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000547 12 2011-03-04 2008-12-11 update BMRB 'Fixed peak list ID issue' bmse000547 13 2011-04-04 2008-12-11 update BMRB 'Added Provenance tag to chem_comp' bmse000547 14 2011-04-08 2008-12-11 update BMRB 'Removed empty _Peak_general_char loops and null rows' bmse000547 15 2011-04-11 2008-12-11 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000547 16 2011-09-09 2008-12-11 update BMRB 'Brought up to date with latest Dictionary' bmse000547 17 2011-09-21 2008-12-11 update BMRB 'Added base dir to data file path' bmse000547 18 2011-12-14 2008-12-11 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000547 19 2012-09-13 2008-12-11 update BMRB 'Added PubChem SID 85165327 to database loop' bmse000547 20 2012-10-17 2008-12-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000547 21 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000547 22 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000547 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000547 _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. bmse000547 1 2 T. Barrett T. ? bmse000547 1 3 D. Benson D. A. bmse000547 1 4 S. Bryant S. H. bmse000547 1 5 K. Canese K. ? bmse000547 1 6 V. Chetvenin V. ? bmse000547 1 7 D. Church D. M. bmse000547 1 8 M. DiCuccio M. ? bmse000547 1 9 R. Edgar R. ? bmse000547 1 10 S. Federhen S. ? bmse000547 1 11 L. Geer L. Y. bmse000547 1 12 W. Helmberg W. ? bmse000547 1 13 Y. Kapustin Y. ? bmse000547 1 14 D. Kenton D. L. bmse000547 1 15 O. Khovayko O. ? bmse000547 1 16 D. Lipman D. J. bmse000547 1 17 T. Madden T. L. bmse000547 1 18 D. Maglott D. R. bmse000547 1 19 J. Ostell J. ? bmse000547 1 20 K. Pruitt K. D. bmse000547 1 21 G. Schuler G. D. bmse000547 1 22 L. Schriml L. M. bmse000547 1 23 E. Sequeira E. ? bmse000547 1 24 S. Sherry S. T. bmse000547 1 25 K. Sirotkin K. ? bmse000547 1 26 A. Souvorov A. ? bmse000547 1 27 G. Starchenko G. ? bmse000547 1 28 T. Suzek T. O. bmse000547 1 29 R. Tatusov R. ? bmse000547 1 30 T. Tatusova T. A. bmse000547 1 31 L. Bagner L. ? bmse000547 1 32 E. Yaschenko E. ? bmse000547 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000547 _Assembly.ID 1 _Assembly.Name delta-tocopherol _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 delta-tocopherol 1 $delta-tocopherol yes native no no bmse000547 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_delta-tocopherol _Entity.Sf_category entity _Entity.Sf_framecode delta-tocopherol _Entity.Entry_ID bmse000547 _Entity.ID 1 _Entity.Name delta-tocopherol _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 bmse000547 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 bmse000547 _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 $delta-tocopherol n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000547 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 bmse000547 _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 $delta-tocopherol 'chemical synthesis' bmse000547 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 bmse000547 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name delta-tocopherol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000547 _Chem_comp.InChI_code InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C27 H46 O2' _Chem_comp.Formula_weight 402.65294 _Chem_comp.Formula_mono_iso_wt_nat 402.3497807208 _Chem_comp.Formula_mono_iso_wt_13C 429.4403613414 _Chem_comp.Formula_mono_iso_wt_15N 402.3497807208 _Chem_comp.Formula_mono_iso_wt_13C_15N 429.4403613414 _Chem_comp.Image_file_name bmse000547.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000547.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 (2R(2R*(4R*,8R*)))-3,4-Dihydro-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol synonym bmse000547 1 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol synonym bmse000547 1 '2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, (2R)-' synonym bmse000547 1 8-methyltocol synonym bmse000547 1 delta-Tocopherol synonym bmse000547 1 (2R)-3,4-dihydro-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol synonym bmse000547 1 ()-delta-Tocopherol synonym bmse000547 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/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 ; INCHI na na bmse000547 1 InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 INCHI ALATIS 3.003 bmse000547 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 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol PUBCHEM_IUPAC_NAME bmse000547 1 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000547 1 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol PUBCHEM_IUPAC_OPENEYE_NAME bmse000547 1 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol PUBCHEM_IUPAC_CAS_NAME bmse000547 1 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000547 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C bmse000547 1 isomeric CC1=C2C(=CC(=C1)O)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C bmse000547 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O29 O 12.8660 -2.7638 1 bmse000547 1 O28 O 16.3962 -0.7396 2 bmse000547 1 C27 C 12.0000 -2.2638 3 bmse000547 1 C16 C 11.0000 -2.2638 4 bmse000547 1 C22 C 9.0000 -0.5317 5 bmse000547 1 C9 C 10.5000 -1.3978 6 bmse000547 1 C17 C 12.0000 -1.2638 7 bmse000547 1 C14 C 9.5000 -1.3978 8 bmse000547 1 C13 C 8.0000 -0.5317 9 bmse000547 1 C8 C 7.5000 0.3343 10 bmse000547 1 C15 C 12.8660 -0.7638 11 bmse000547 1 C21 C 6.0000 1.2003 12 bmse000547 1 C12 C 6.5000 0.3343 13 bmse000547 1 C6 C 11.5000 -3.1298 14 bmse000547 1 C24 C 13.7321 -1.2638 15 bmse000547 1 C26 C 13.7321 -2.2638 16 bmse000547 1 C11 C 5.0000 1.2003 17 bmse000547 1 C4 C 9.5000 0.3343 18 bmse000547 1 C7 C 4.5000 2.0663 19 bmse000547 1 C3 C 6.5000 2.0663 20 bmse000547 1 C10 C 3.5000 2.0663 21 bmse000547 1 C23 C 14.6260 -2.7985 22 bmse000547 1 C19 C 14.6260 -0.7291 23 bmse000547 1 C20 C 3.0000 2.9324 24 bmse000547 1 C18 C 15.5321 -2.2846 25 bmse000547 1 C25 C 15.5321 -1.2430 26 bmse000547 1 C5 C 14.6144 -3.7984 27 bmse000547 1 C1 C 2.0000 2.9324 28 bmse000547 1 C2 C 3.5000 3.7984 29 bmse000547 1 H66 H 10.4174 -2.4758 30 bmse000547 1 H67 H 11.1077 -2.8744 31 bmse000547 1 H74 H 9.6200 -0.5317 32 bmse000547 1 H52 H 11.0826 -1.1857 33 bmse000547 1 H53 H 10.3923 -0.7872 34 bmse000547 1 H68 H 11.7879 -0.6812 35 bmse000547 1 H69 H 11.3894 -1.3715 36 bmse000547 1 H62 H 8.9174 -1.6098 37 bmse000547 1 H63 H 9.6077 -2.0084 38 bmse000547 1 H60 H 7.4174 -0.7438 39 bmse000547 1 H61 H 8.1077 -1.1423 40 bmse000547 1 H50 H 8.0826 0.5463 41 bmse000547 1 H51 H 7.3923 0.9449 42 bmse000547 1 H64 H 13.2646 -0.2888 43 bmse000547 1 H65 H 12.4675 -0.2888 44 bmse000547 1 H73 H 5.6900 1.7373 45 bmse000547 1 H58 H 5.9174 0.1222 46 bmse000547 1 H59 H 6.6077 -0.2763 47 bmse000547 1 H45 H 10.9631 -2.8198 48 bmse000547 1 H46 H 11.1900 -3.6668 49 bmse000547 1 H47 H 12.0369 -3.4398 50 bmse000547 1 H56 H 4.4174 0.9883 51 bmse000547 1 H57 H 5.1077 0.5897 52 bmse000547 1 H40 H 10.0369 0.0243 53 bmse000547 1 H39 H 9.8100 0.8712 54 bmse000547 1 H41 H 8.9631 0.6443 55 bmse000547 1 H48 H 5.0826 2.2784 56 bmse000547 1 H49 H 4.3923 2.6769 57 bmse000547 1 H36 H 7.0369 1.7563 58 bmse000547 1 H38 H 6.8100 2.6033 59 bmse000547 1 H37 H 5.9631 2.3763 60 bmse000547 1 H54 H 2.9174 1.8543 61 bmse000547 1 H55 H 3.6077 1.4558 62 bmse000547 1 H71 H 14.6188 -0.1092 63 bmse000547 1 H72 H 3.6200 2.9324 64 bmse000547 1 H70 H 16.0678 -2.5967 65 bmse000547 1 H43 H 13.9945 -3.7912 66 bmse000547 1 H42 H 14.6073 -4.4183 67 bmse000547 1 H44 H 15.2344 -3.8056 68 bmse000547 1 H30 H 2.0000 3.5524 69 bmse000547 1 H31 H 1.3800 2.9324 70 bmse000547 1 H32 H 2.0000 2.3124 71 bmse000547 1 H35 H 4.0369 3.4884 72 bmse000547 1 H33 H 3.8100 4.3353 73 bmse000547 1 H34 H 2.9631 4.1084 74 bmse000547 1 H75 H 16.9343 -1.0476 75 bmse000547 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O29 O1 BMRB bmse000547 1 O28 O2 BMRB bmse000547 1 C27 C3 BMRB bmse000547 1 C16 C4 BMRB bmse000547 1 C22 C5 BMRB bmse000547 1 C9 C6 BMRB bmse000547 1 C17 C7 BMRB bmse000547 1 C14 C8 BMRB bmse000547 1 C13 C9 BMRB bmse000547 1 C8 C10 BMRB bmse000547 1 C15 C11 BMRB bmse000547 1 C21 C12 BMRB bmse000547 1 C12 C13 BMRB bmse000547 1 C6 C14 BMRB bmse000547 1 C24 C15 BMRB bmse000547 1 C26 C16 BMRB bmse000547 1 C11 C17 BMRB bmse000547 1 C4 C18 BMRB bmse000547 1 C7 C19 BMRB bmse000547 1 C3 C20 BMRB bmse000547 1 C10 C21 BMRB bmse000547 1 C23 C22 BMRB bmse000547 1 C19 C23 BMRB bmse000547 1 C20 C24 BMRB bmse000547 1 C18 C25 BMRB bmse000547 1 C25 C26 BMRB bmse000547 1 C5 C27 BMRB bmse000547 1 C1 C28 BMRB bmse000547 1 C2 C29 BMRB bmse000547 1 H66 H30 BMRB bmse000547 1 H67 H31 BMRB bmse000547 1 H74 H32 BMRB bmse000547 1 H52 H33 BMRB bmse000547 1 H53 H34 BMRB bmse000547 1 H68 H35 BMRB bmse000547 1 H69 H36 BMRB bmse000547 1 H62 H37 BMRB bmse000547 1 H63 H38 BMRB bmse000547 1 H60 H39 BMRB bmse000547 1 H61 H40 BMRB bmse000547 1 H50 H41 BMRB bmse000547 1 H51 H42 BMRB bmse000547 1 H64 H43 BMRB bmse000547 1 H65 H44 BMRB bmse000547 1 H73 H45 BMRB bmse000547 1 H58 H46 BMRB bmse000547 1 H59 H47 BMRB bmse000547 1 H45 H48 BMRB bmse000547 1 H46 H49 BMRB bmse000547 1 H47 H50 BMRB bmse000547 1 H56 H51 BMRB bmse000547 1 H57 H52 BMRB bmse000547 1 H40 H53 BMRB bmse000547 1 H39 H54 BMRB bmse000547 1 H41 H55 BMRB bmse000547 1 H48 H56 BMRB bmse000547 1 H49 H57 BMRB bmse000547 1 H36 H58 BMRB bmse000547 1 H38 H59 BMRB bmse000547 1 H37 H60 BMRB bmse000547 1 H54 H61 BMRB bmse000547 1 H55 H62 BMRB bmse000547 1 H71 H63 BMRB bmse000547 1 H72 H64 BMRB bmse000547 1 H70 H65 BMRB bmse000547 1 H43 H66 BMRB bmse000547 1 H42 H67 BMRB bmse000547 1 H44 H68 BMRB bmse000547 1 H30 H69 BMRB bmse000547 1 H31 H70 BMRB bmse000547 1 H32 H71 BMRB bmse000547 1 H35 H72 BMRB bmse000547 1 H33 H73 BMRB bmse000547 1 H34 H74 BMRB bmse000547 1 H75 H75 BMRB bmse000547 1 O29 O29 ALATIS bmse000547 1 O28 O28 ALATIS bmse000547 1 C27 C27 ALATIS bmse000547 1 C16 C16 ALATIS bmse000547 1 C22 C22 ALATIS bmse000547 1 C9 C9 ALATIS bmse000547 1 C17 C17 ALATIS bmse000547 1 C14 C14 ALATIS bmse000547 1 C13 C13 ALATIS bmse000547 1 C8 C8 ALATIS bmse000547 1 C15 C15 ALATIS bmse000547 1 C21 C21 ALATIS bmse000547 1 C12 C12 ALATIS bmse000547 1 C6 C6 ALATIS bmse000547 1 C24 C24 ALATIS bmse000547 1 C26 C26 ALATIS bmse000547 1 C11 C11 ALATIS bmse000547 1 C4 C4 ALATIS bmse000547 1 C7 C7 ALATIS bmse000547 1 C3 C3 ALATIS bmse000547 1 C10 C10 ALATIS bmse000547 1 C23 C23 ALATIS bmse000547 1 C19 C19 ALATIS bmse000547 1 C20 C20 ALATIS bmse000547 1 C18 C18 ALATIS bmse000547 1 C25 C25 ALATIS bmse000547 1 C5 C5 ALATIS bmse000547 1 C1 C1 ALATIS bmse000547 1 C2 C2 ALATIS bmse000547 1 H66 H66 ALATIS bmse000547 1 H67 H67 ALATIS bmse000547 1 H74 H74 ALATIS bmse000547 1 H52 H52 ALATIS bmse000547 1 H53 H53 ALATIS bmse000547 1 H68 H68 ALATIS bmse000547 1 H69 H69 ALATIS bmse000547 1 H62 H62 ALATIS bmse000547 1 H63 H63 ALATIS bmse000547 1 H60 H60 ALATIS bmse000547 1 H61 H61 ALATIS bmse000547 1 H50 H50 ALATIS bmse000547 1 H51 H51 ALATIS bmse000547 1 H64 H64 ALATIS bmse000547 1 H65 H65 ALATIS bmse000547 1 H73 H73 ALATIS bmse000547 1 H58 H58 ALATIS bmse000547 1 H59 H59 ALATIS bmse000547 1 H45 H45 ALATIS bmse000547 1 H46 H46 ALATIS bmse000547 1 H47 H47 ALATIS bmse000547 1 H56 H56 ALATIS bmse000547 1 H57 H57 ALATIS bmse000547 1 H40 H40 ALATIS bmse000547 1 H39 H39 ALATIS bmse000547 1 H41 H41 ALATIS bmse000547 1 H48 H48 ALATIS bmse000547 1 H49 H49 ALATIS bmse000547 1 H36 H36 ALATIS bmse000547 1 H38 H38 ALATIS bmse000547 1 H37 H37 ALATIS bmse000547 1 H54 H54 ALATIS bmse000547 1 H55 H55 ALATIS bmse000547 1 H71 H71 ALATIS bmse000547 1 H72 H72 ALATIS bmse000547 1 H70 H70 ALATIS bmse000547 1 H43 H43 ALATIS bmse000547 1 H42 H42 ALATIS bmse000547 1 H44 H44 ALATIS bmse000547 1 H30 H30 ALATIS bmse000547 1 H31 H31 ALATIS bmse000547 1 H32 H32 ALATIS bmse000547 1 H35 H35 ALATIS bmse000547 1 H33 H33 ALATIS bmse000547 1 H34 H34 ALATIS bmse000547 1 H75 H75 ALATIS bmse000547 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 O29 C27 bmse000547 1 2 covalent SING O29 C26 bmse000547 1 3 covalent SING O28 C25 bmse000547 1 4 covalent SING O28 H75 bmse000547 1 5 covalent SING C27 C16 bmse000547 1 6 covalent SING C27 C17 bmse000547 1 7 covalent SING C27 C6 bmse000547 1 8 covalent SING C16 C9 bmse000547 1 9 covalent SING C16 H66 bmse000547 1 10 covalent SING C16 H67 bmse000547 1 11 covalent SING C22 C14 bmse000547 1 12 covalent SING C22 C13 bmse000547 1 13 covalent SING C22 C4 bmse000547 1 14 covalent SING C22 H74 bmse000547 1 15 covalent SING C9 C14 bmse000547 1 16 covalent SING C9 H52 bmse000547 1 17 covalent SING C9 H53 bmse000547 1 18 covalent SING C17 C15 bmse000547 1 19 covalent SING C17 H68 bmse000547 1 20 covalent SING C17 H69 bmse000547 1 21 covalent SING C14 H62 bmse000547 1 22 covalent SING C14 H63 bmse000547 1 23 covalent SING C13 C8 bmse000547 1 24 covalent SING C13 H60 bmse000547 1 25 covalent SING C13 H61 bmse000547 1 26 covalent SING C8 C12 bmse000547 1 27 covalent SING C8 H50 bmse000547 1 28 covalent SING C8 H51 bmse000547 1 29 covalent SING C15 C24 bmse000547 1 30 covalent SING C15 H64 bmse000547 1 31 covalent SING C15 H65 bmse000547 1 32 covalent SING C21 C12 bmse000547 1 33 covalent SING C21 C11 bmse000547 1 34 covalent SING C21 C3 bmse000547 1 35 covalent SING C21 H73 bmse000547 1 36 covalent SING C12 H58 bmse000547 1 37 covalent SING C12 H59 bmse000547 1 38 covalent SING C6 H45 bmse000547 1 39 covalent SING C6 H46 bmse000547 1 40 covalent SING C6 H47 bmse000547 1 41 covalent SING C24 C26 bmse000547 1 42 covalent DOUB C24 C19 bmse000547 1 43 covalent DOUB C26 C23 bmse000547 1 44 covalent SING C11 C7 bmse000547 1 45 covalent SING C11 H56 bmse000547 1 46 covalent SING C11 H57 bmse000547 1 47 covalent SING C4 H40 bmse000547 1 48 covalent SING C4 H39 bmse000547 1 49 covalent SING C4 H41 bmse000547 1 50 covalent SING C7 C10 bmse000547 1 51 covalent SING C7 H48 bmse000547 1 52 covalent SING C7 H49 bmse000547 1 53 covalent SING C3 H36 bmse000547 1 54 covalent SING C3 H38 bmse000547 1 55 covalent SING C3 H37 bmse000547 1 56 covalent SING C10 C20 bmse000547 1 57 covalent SING C10 H54 bmse000547 1 58 covalent SING C10 H55 bmse000547 1 59 covalent SING C23 C18 bmse000547 1 60 covalent SING C23 C5 bmse000547 1 61 covalent SING C19 C25 bmse000547 1 62 covalent SING C19 H71 bmse000547 1 63 covalent SING C20 C1 bmse000547 1 64 covalent SING C20 C2 bmse000547 1 65 covalent SING C20 H72 bmse000547 1 66 covalent DOUB C18 C25 bmse000547 1 67 covalent SING C18 H70 bmse000547 1 68 covalent SING C5 H43 bmse000547 1 69 covalent SING C5 H42 bmse000547 1 70 covalent SING C5 H44 bmse000547 1 71 covalent SING C1 H30 bmse000547 1 72 covalent SING C1 H31 bmse000547 1 73 covalent SING C1 H32 bmse000547 1 74 covalent SING C2 H35 bmse000547 1 75 covalent SING C2 H33 bmse000547 1 76 covalent SING C2 H34 bmse000547 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 85165327 sid delta-tocopherol 'matching entry' bmse000547 1 no PubChem 92094 cid delta-tocopherol 'matching entry' bmse000547 1 no PubChem 12266631 sid delta-tocopherol 'matching entry' bmse000547 1 no PubChem 668934 sid delta-tocopherol 'matching entry' bmse000547 1 no PubChem 44422965 sid delta-tocopherol 'matching entry' bmse000547 1 no PubChem 7846963 sid delta-tocopherol 'matching entry' bmse000547 1 no PubChem 29214814 sid delta-tocopherol 'matching entry' bmse000547 1 no PubChem 24871421 sid delta-tocopherol 'matching entry' bmse000547 1 no 'CAS Registry' 78656-14-1 'registry number' delta-tocopherol 'matching entry' bmse000547 1 no 'CAS Registry' 37816-35-6 'registry number' delta-tocopherol 'matching entry' bmse000547 1 no 'CAS Registry' 16698-36-5 'registry number' delta-tocopherol 'matching entry' bmse000547 1 no 'CAS Registry' 119-13-1 'registry number' delta-tocopherol 'matching entry' bmse000547 1 no Sigma-Aldrich 47784_SUPELCO ? delta-tocopherol 'matching entry' bmse000547 1 no ChEBI CHEBI:47772 ? delta-tocopherol 'matching entry' bmse000547 1 no ChemIDplus 000119131 ? delta-tocopherol 'matching entry' bmse000547 1 no ChemSpider 83144 ? delta-tocopherol 'matching entry' bmse000547 1 no EINECS 204-299-0 ? delta-tocopherol 'matching entry' bmse000547 1 no ZINC ZINC04215541 ? delta-tocopherol 'matching entry' bmse000547 1 no KEGG C14151 'compound ID' delta-tocopherol 'matching entry' bmse000547 1 yes MMCD cq_09992 ? delta-tocopherol 'matching entry' bmse000547 1 yes MDL MFCD00067686 ? delta-tocopherol 'matching entry' bmse000547 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 bmse000547 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000547 _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 delta-tocopherol 'natural abundance' 1 $delta-tocopherol Solute Saturated 1 Sigma delta-tocopherol n/a bmse000547 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000547 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000547 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 bmse000547 _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 bmse000547 1 temperature 298 K bmse000547 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000547 _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' bmse000547 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000547 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000547 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000547 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000547 2 Processing bmse000547 2 'Data analysis' bmse000547 2 'Peak picking' bmse000547 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000547 _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' bmse000547 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000547 3 'Peak picking' bmse000547 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000547 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000547 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000547 4 'Peak picking' bmse000547 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 bmse000547 _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 bmse000547 _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 bmse000547 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000547 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000547 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000547 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000547 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000547 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000547 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000547 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' bmse000547 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000547 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000547 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000547 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000547 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000547 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000547 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000547 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000547 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000547 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000547 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000547 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000547 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000547 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000547 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000547 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 bmse000547 _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 bmse000547 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000547 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 bmse000547 _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 bmse000547 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000547 1 3 '1D 13C' 1 $sample_1 bmse000547 1 4 '1D DEPT90' 1 $sample_1 bmse000547 1 5 '1D DEPT135' 1 $sample_1 bmse000547 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000547 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000547 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000547 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 bmse000547 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.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C27 C 13 75.605 1 C3 ? bmse000547 1 2 1 1 1 C16 C 13 39.961 1 C4 ? bmse000547 1 3 1 1 1 C22 C 13 32.824 4 C5 'ambiguity with C12' bmse000547 1 4 1 1 1 C9 C 13 21.011 1 C6 ? bmse000547 1 5 1 1 1 C17 C 13 31.355 1 C7 ? bmse000547 1 6 1 1 1 C14 C 13 37.471 4 C8 ? bmse000547 1 7 1 1 1 C13 C 13 37.318 4 C9 'overlap with C17 and C13' bmse000547 1 8 1 1 1 C8 C 13 24.837 4 C10 ? bmse000547 1 9 1 1 1 C15 C 13 22.540 1 C11 ? bmse000547 1 10 1 1 1 C21 C 13 32.719 4 C12 'ambiguity with C5' bmse000547 1 11 1 1 1 C12 C 13 37.471 4 C13 'overlap with C17 and C9' bmse000547 1 12 1 1 1 C6 C 13 24.129 1 C14 ? bmse000547 1 13 1 1 1 C24 C 13 121.334 1 C15 ? bmse000547 1 14 1 1 1 C26 C 13 146.066 1 C16 'hmbc with H66 to 68' bmse000547 1 15 1 1 1 C11 C 13 37.318 4 C17 'overlap with C13 and C9' bmse000547 1 16 1 1 1 C4 C 13 19.781 4 C18 'ambiguity with C20' bmse000547 1 17 1 1 1 C7 C 13 24.484 4 C19 ? bmse000547 1 18 1 1 1 C3 C 13 19.687 4 C20 'ambiguity with C18' bmse000547 1 19 1 1 1 C10 C 13 39.402 1 C21 ? bmse000547 1 20 1 1 1 C23 C 13 127.373 1 C22 ? bmse000547 1 21 1 1 1 C19 C 13 112.615 1 C23 ? bmse000547 1 22 1 1 1 C20 C 13 28.014 1 C24 ? bmse000547 1 23 1 1 1 C18 C 13 115.652 1 C25 ? bmse000547 1 24 1 1 1 C25 C 13 147.685 1 C26 ? bmse000547 1 25 1 1 1 C5 C 13 16.100 1 C27 ? bmse000547 1 26 1 1 1 C1 C 13 22.759 2 C28 'ambiguity with C29' bmse000547 1 27 1 1 1 C2 C 13 22.665 2 C29 'ambiguity with C28' bmse000547 1 28 1 1 1 H66 H 1 1.750 4 H30 'H30 and 31 quasi degenerate - strong coupling' bmse000547 1 29 1 1 1 H67 H 1 1.525 4 H31 'H30 and 31 quasi degenerate - strong coupling' bmse000547 1 30 1 1 1 H74 H 1 1.331 4 H32 'ambiguity with H45' bmse000547 1 31 1 1 1 H52 H 1 1.098 4 H33 'ambiguity with H34' bmse000547 1 32 1 1 1 H53 H 1 1.750 4 H34 'ambiguity with H33' bmse000547 1 33 1 1 1 H68 H 1 1.525 4 H35 'ambiguity with H36' bmse000547 1 34 1 1 1 H69 H 1 1.331 4 H36 'ambiguity with H35' bmse000547 1 35 1 1 1 H62 H 1 1.098 4 H37 'ambiguity with H37' bmse000547 1 36 1 1 1 H63 H 1 1.750 4 H38 'ambiguity with H36' bmse000547 1 37 1 1 1 H60 H 1 1.525 4 H39 'overlap with other CH2s' bmse000547 1 38 1 1 1 H61 H 1 1.331 4 H40 'overlap with other CH2s' bmse000547 1 39 1 1 1 H50 H 1 1.098 4 H41 'ambiguity with H56-57' bmse000547 1 40 1 1 1 H51 H 1 1.750 4 H42 'ambiguity with H56-57' bmse000547 1 41 1 1 1 H64 H 1 2.681 1 H43 'H43 and 44 quasi degenerate - strong coupling' bmse000547 1 42 1 1 1 H65 H 1 2.681 1 H44 'H43 and 44 quasi degenerate - strong coupling' bmse000547 1 43 1 1 1 H73 H 1 1.525 4 H45 'ambiguity with H32' bmse000547 1 44 1 1 1 H58 H 1 1.331 4 H46 'overlap with other CH2s' bmse000547 1 45 1 1 1 H59 H 1 1.098 4 H47 'overlap with other CH2s' bmse000547 1 46 1 1 1 H45 H 1 1.241 1 H48 ? bmse000547 1 47 1 1 1 H46 H 1 1.241 1 H49 ? bmse000547 1 48 1 1 1 H47 H 1 1.241 1 H50 ? bmse000547 1 49 1 1 1 H56 H 1 1.750 4 H51 'overlap with other CH2s' bmse000547 1 50 1 1 1 H57 H 1 1.525 4 H52 'overlap with other CH2s' bmse000547 1 51 1 1 1 H40 H 1 0.862 4 H53 'ambiguity with H58-60' bmse000547 1 52 1 1 1 H39 H 1 0.862 4 H54 'ambiguity with H58-60' bmse000547 1 53 1 1 1 H41 H 1 0.862 4 H55 'ambiguity with H58-60' bmse000547 1 54 1 1 1 H48 H 1 1.331 4 H56 'ambiguity with H41-42' bmse000547 1 55 1 1 1 H49 H 1 1.098 4 H57 'ambiguity with H41-42' bmse000547 1 56 1 1 1 H36 H 1 0.862 4 H58 'ambiguity with H53-55' bmse000547 1 57 1 1 1 H38 H 1 0.862 4 H59 'ambiguity with H53-55' bmse000547 1 58 1 1 1 H37 H 1 0.862 4 H60 'ambiguity with H53-55' bmse000547 1 59 1 1 1 H54 H 1 1.750 4 H61 'H61 and 62 quasi degenerate - strong coupling' bmse000547 1 60 1 1 1 H55 H 1 1.525 4 H62 'H61 and 62 quasi degenerate - strong coupling' bmse000547 1 61 1 1 1 H71 H 1 6.379 1 H63 'J=2.72 Hz with H65' bmse000547 1 62 1 1 1 H72 H 1 1.331 4 H64 multiplet bmse000547 1 63 1 1 1 H70 H 1 6.475 1 H65 'J=2.72 Hz with H63' bmse000547 1 64 1 1 1 H43 H 1 2.120 1 H66 ? bmse000547 1 65 1 1 1 H42 H 1 2.120 1 H67 ? bmse000547 1 66 1 1 1 H44 H 1 2.120 1 H68 ? bmse000547 1 67 1 1 1 H30 H 1 0.862 4 H69 'degenerate with H72-74' bmse000547 1 68 1 1 1 H31 H 1 0.862 4 H70 'degenerate with H72-74' bmse000547 1 69 1 1 1 H32 H 1 0.862 4 H71 'degenerate with H72-74' bmse000547 1 70 1 1 1 H35 H 1 0.862 4 H72 'degenerate with H69-71' bmse000547 1 71 1 1 1 H33 H 1 0.862 4 H73 'degenerate with H69-71' bmse000547 1 72 1 1 1 H34 H 1 0.862 4 H74 'degenerate with H69-71' bmse000547 1 73 1 1 1 H75 H 1 0.862 4 H75 'not detected exchangeable proton' bmse000547 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000547 1 1 10 bmse000547 1 2 6 bmse000547 1 2 7 bmse000547 1 2 11 bmse000547 1 2 15 bmse000547 1 3 8 bmse000547 1 3 17 bmse000547 1 4 16 bmse000547 1 4 18 bmse000547 1 5 26 bmse000547 1 5 27 bmse000547 1 6 28 bmse000547 1 6 29 bmse000547 1 6 30 bmse000547 1 6 31 bmse000547 1 6 32 bmse000547 1 6 33 bmse000547 1 6 34 bmse000547 1 6 35 bmse000547 1 6 36 bmse000547 1 6 37 bmse000547 1 6 38 bmse000547 1 6 39 bmse000547 1 6 40 bmse000547 1 6 43 bmse000547 1 6 44 bmse000547 1 6 45 bmse000547 1 6 49 bmse000547 1 6 50 bmse000547 1 6 54 bmse000547 1 6 55 bmse000547 1 6 59 bmse000547 1 6 60 bmse000547 1 6 62 bmse000547 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 bmse000547 _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 bmse000547 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 bmse000547 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000547 1 2 bmse000547 1 3 bmse000547 1 4 bmse000547 1 5 bmse000547 1 6 bmse000547 1 7 bmse000547 1 8 bmse000547 1 9 bmse000547 1 10 bmse000547 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 6.471 d bmse000547 1 2 1 6.375 d bmse000547 1 3 1 2.677 m bmse000547 1 4 1 2.116 s bmse000547 1 5 1 1.746 m bmse000547 1 6 1 1.521 m bmse000547 1 7 1 1.327 m bmse000547 1 8 1 1.237 s bmse000547 1 9 1 1.094 m bmse000547 1 10 1 0.858 m bmse000547 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 6.471 1 1 1 H70 bmse000547 1 2 1 6.375 1 1 1 H71 bmse000547 1 3 1 2.677 1 1 1 H64 bmse000547 1 3 1 2.677 1 1 1 H65 bmse000547 1 4 1 2.116 1 1 1 H43 bmse000547 1 4 1 2.116 1 1 1 H42 bmse000547 1 4 1 2.116 1 1 1 H44 bmse000547 1 5 1 1.746 1 1 1 H66 bmse000547 1 5 1 1.746 1 1 1 H67 bmse000547 1 5 1 1.746 1 1 1 H74 bmse000547 1 5 1 1.746 1 1 1 H52 bmse000547 1 5 1 1.746 1 1 1 H53 bmse000547 1 5 1 1.746 1 1 1 H68 bmse000547 1 5 1 1.746 1 1 1 H69 bmse000547 1 5 1 1.746 1 1 1 H62 bmse000547 1 5 1 1.746 1 1 1 H63 bmse000547 1 5 1 1.746 1 1 1 H60 bmse000547 1 5 1 1.746 1 1 1 H61 bmse000547 1 5 1 1.746 1 1 1 H50 bmse000547 1 5 1 1.746 1 1 1 H51 bmse000547 1 5 1 1.746 1 1 1 H73 bmse000547 1 5 1 1.746 1 1 1 H58 bmse000547 1 5 1 1.746 1 1 1 H59 bmse000547 1 5 1 1.746 1 1 1 H56 bmse000547 1 5 1 1.746 1 1 1 H57 bmse000547 1 5 1 1.746 1 1 1 H48 bmse000547 1 5 1 1.746 1 1 1 H49 bmse000547 1 5 1 1.746 1 1 1 H54 bmse000547 1 5 1 1.746 1 1 1 H55 bmse000547 1 5 1 1.746 1 1 1 H72 bmse000547 1 6 1 1.521 1 1 1 H66 bmse000547 1 6 1 1.521 1 1 1 H67 bmse000547 1 6 1 1.521 1 1 1 H74 bmse000547 1 6 1 1.521 1 1 1 H52 bmse000547 1 6 1 1.521 1 1 1 H53 bmse000547 1 6 1 1.521 1 1 1 H68 bmse000547 1 6 1 1.521 1 1 1 H69 bmse000547 1 6 1 1.521 1 1 1 H62 bmse000547 1 6 1 1.521 1 1 1 H63 bmse000547 1 6 1 1.521 1 1 1 H60 bmse000547 1 6 1 1.521 1 1 1 H61 bmse000547 1 6 1 1.521 1 1 1 H50 bmse000547 1 6 1 1.521 1 1 1 H51 bmse000547 1 6 1 1.521 1 1 1 H73 bmse000547 1 6 1 1.521 1 1 1 H58 bmse000547 1 6 1 1.521 1 1 1 H59 bmse000547 1 6 1 1.521 1 1 1 H56 bmse000547 1 6 1 1.521 1 1 1 H57 bmse000547 1 6 1 1.521 1 1 1 H48 bmse000547 1 6 1 1.521 1 1 1 H49 bmse000547 1 6 1 1.521 1 1 1 H54 bmse000547 1 6 1 1.521 1 1 1 H55 bmse000547 1 6 1 1.521 1 1 1 H72 bmse000547 1 7 1 1.327 1 1 1 H66 bmse000547 1 7 1 1.327 1 1 1 H67 bmse000547 1 7 1 1.327 1 1 1 H74 bmse000547 1 7 1 1.327 1 1 1 H52 bmse000547 1 7 1 1.327 1 1 1 H53 bmse000547 1 7 1 1.327 1 1 1 H68 bmse000547 1 7 1 1.327 1 1 1 H69 bmse000547 1 7 1 1.327 1 1 1 H62 bmse000547 1 7 1 1.327 1 1 1 H63 bmse000547 1 7 1 1.327 1 1 1 H60 bmse000547 1 7 1 1.327 1 1 1 H61 bmse000547 1 7 1 1.327 1 1 1 H50 bmse000547 1 7 1 1.327 1 1 1 H51 bmse000547 1 7 1 1.327 1 1 1 H73 bmse000547 1 7 1 1.327 1 1 1 H58 bmse000547 1 7 1 1.327 1 1 1 H59 bmse000547 1 7 1 1.327 1 1 1 H56 bmse000547 1 7 1 1.327 1 1 1 H57 bmse000547 1 7 1 1.327 1 1 1 H48 bmse000547 1 7 1 1.327 1 1 1 H49 bmse000547 1 7 1 1.327 1 1 1 H54 bmse000547 1 7 1 1.327 1 1 1 H55 bmse000547 1 7 1 1.327 1 1 1 H72 bmse000547 1 8 1 1.237 1 1 1 H45 bmse000547 1 8 1 1.237 1 1 1 H46 bmse000547 1 8 1 1.237 1 1 1 H47 bmse000547 1 9 1 1.094 1 1 1 H66 bmse000547 1 9 1 1.094 1 1 1 H67 bmse000547 1 9 1 1.094 1 1 1 H74 bmse000547 1 9 1 1.094 1 1 1 H52 bmse000547 1 9 1 1.094 1 1 1 H53 bmse000547 1 9 1 1.094 1 1 1 H68 bmse000547 1 9 1 1.094 1 1 1 H69 bmse000547 1 9 1 1.094 1 1 1 H62 bmse000547 1 9 1 1.094 1 1 1 H63 bmse000547 1 9 1 1.094 1 1 1 H60 bmse000547 1 9 1 1.094 1 1 1 H61 bmse000547 1 9 1 1.094 1 1 1 H50 bmse000547 1 9 1 1.094 1 1 1 H51 bmse000547 1 9 1 1.094 1 1 1 H73 bmse000547 1 9 1 1.094 1 1 1 H58 bmse000547 1 9 1 1.094 1 1 1 H59 bmse000547 1 9 1 1.094 1 1 1 H56 bmse000547 1 9 1 1.094 1 1 1 H57 bmse000547 1 9 1 1.094 1 1 1 H48 bmse000547 1 9 1 1.094 1 1 1 H49 bmse000547 1 9 1 1.094 1 1 1 H54 bmse000547 1 9 1 1.094 1 1 1 H55 bmse000547 1 9 1 1.094 1 1 1 H72 bmse000547 1 10 1 0.858 1 1 1 H40 bmse000547 1 10 1 0.858 1 1 1 H39 bmse000547 1 10 1 0.858 1 1 1 H41 bmse000547 1 10 1 0.858 1 1 1 H36 bmse000547 1 10 1 0.858 1 1 1 H38 bmse000547 1 10 1 0.858 1 1 1 H37 bmse000547 1 10 1 0.858 1 1 1 H30 bmse000547 1 10 1 0.858 1 1 1 H31 bmse000547 1 10 1 0.858 1 1 1 H32 bmse000547 1 10 1 0.858 1 1 1 H35 bmse000547 1 10 1 0.858 1 1 1 H33 bmse000547 1 10 1 0.858 1 1 1 H34 bmse000547 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000547 1 2 bmse000547 1 3 bmse000547 1 4 bmse000547 1 5 bmse000547 1 6 bmse000547 1 7 bmse000547 1 8 bmse000547 1 9 bmse000547 1 10 bmse000547 1 11 bmse000547 1 12 bmse000547 1 13 bmse000547 1 14 bmse000547 1 15 bmse000547 1 16 bmse000547 1 17 bmse000547 1 18 bmse000547 1 19 bmse000547 1 20 bmse000547 1 21 bmse000547 1 22 bmse000547 1 23 bmse000547 1 24 bmse000547 1 25 bmse000547 1 26 bmse000547 1 27 bmse000547 1 28 bmse000547 1 29 bmse000547 1 30 bmse000547 1 31 bmse000547 1 32 bmse000547 1 33 bmse000547 1 34 bmse000547 1 35 bmse000547 1 36 bmse000547 1 37 bmse000547 1 38 bmse000547 1 39 bmse000547 1 40 bmse000547 1 41 bmse000547 1 42 bmse000547 1 43 bmse000547 1 44 bmse000547 1 45 bmse000547 1 46 bmse000547 1 47 bmse000547 1 48 bmse000547 1 49 bmse000547 1 50 bmse000547 1 51 bmse000547 1 52 bmse000547 1 53 bmse000547 1 54 bmse000547 1 55 bmse000547 1 56 bmse000547 1 57 bmse000547 1 58 bmse000547 1 59 bmse000547 1 60 bmse000547 1 61 bmse000547 1 62 bmse000547 1 63 bmse000547 1 64 bmse000547 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 10.856 Height bmse000547 1 2 11.265 Height bmse000547 1 3 11.993 Height bmse000547 1 4 10.955 Height bmse000547 1 5 7.217 Height bmse000547 1 6 13.734 Height bmse000547 1 7 14.199 Height bmse000547 1 8 9.694 Height bmse000547 1 9 68.717 Height bmse000547 1 10 2.936 Height bmse000547 1 11 4.647 Height bmse000547 1 12 7.164 Height bmse000547 1 13 9.119 Height bmse000547 1 14 5.736 Height bmse000547 1 15 6.102 Height bmse000547 1 16 10.416 Height bmse000547 1 17 7.865 Height bmse000547 1 18 5.579 Height bmse000547 1 19 3.468 Height bmse000547 1 20 6.775 Height bmse000547 1 21 7.614 Height bmse000547 1 22 12.358 Height bmse000547 1 23 11.750 Height bmse000547 1 24 10.696 Height bmse000547 1 25 9.303 Height bmse000547 1 26 11.535 Height bmse000547 1 27 5.828 Height bmse000547 1 28 5.291 Height bmse000547 1 29 5.708 Height bmse000547 1 30 5.654 Height bmse000547 1 31 6.503 Height bmse000547 1 32 6.462 Height bmse000547 1 33 9.375 Height bmse000547 1 34 11.188 Height bmse000547 1 35 13.215 Height bmse000547 1 36 12.601 Height bmse000547 1 37 11.044 Height bmse000547 1 38 10.847 Height bmse000547 1 39 10.404 Height bmse000547 1 40 16.456 Height bmse000547 1 41 16.219 Height bmse000547 1 42 16.506 Height bmse000547 1 43 23.872 Height bmse000547 1 44 25.342 Height bmse000547 1 45 95.648 Height bmse000547 1 46 7.153 Height bmse000547 1 47 7.835 Height bmse000547 1 48 10.747 Height bmse000547 1 49 14.557 Height bmse000547 1 50 13.012 Height bmse000547 1 51 11.734 Height bmse000547 1 52 9.838 Height bmse000547 1 53 8.447 Height bmse000547 1 54 10.933 Height bmse000547 1 55 14.696 Height bmse000547 1 56 14.701 Height bmse000547 1 57 14.990 Height bmse000547 1 58 14.437 Height bmse000547 1 59 9.215 Height bmse000547 1 60 83.856 Height bmse000547 1 61 101.289 Height bmse000547 1 62 67.797 Height bmse000547 1 63 58.974 Height bmse000547 1 64 50.588 Height bmse000547 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 6.474 bmse000547 1 2 1 6.469 bmse000547 1 3 1 6.379 bmse000547 1 4 1 6.374 bmse000547 1 5 1 2.694 bmse000547 1 6 1 2.680 bmse000547 1 7 1 2.675 bmse000547 1 8 1 2.667 bmse000547 1 9 1 2.115 bmse000547 1 10 1 1.807 bmse000547 1 11 1 1.793 bmse000547 1 12 1 1.780 bmse000547 1 13 1 1.766 bmse000547 1 14 1 1.752 bmse000547 1 15 1 1.740 bmse000547 1 16 1 1.727 bmse000547 1 17 1 1.713 bmse000547 1 18 1 1.700 bmse000547 1 19 1 1.687 bmse000547 1 20 1 1.562 bmse000547 1 21 1 1.551 bmse000547 1 22 1 1.536 bmse000547 1 23 1 1.529 bmse000547 1 24 1 1.522 bmse000547 1 25 1 1.515 bmse000547 1 26 1 1.507 bmse000547 1 27 1 1.495 bmse000547 1 28 1 1.489 bmse000547 1 29 1 1.480 bmse000547 1 30 1 1.435 bmse000547 1 31 1 1.424 bmse000547 1 32 1 1.413 bmse000547 1 33 1 1.395 bmse000547 1 34 1 1.382 bmse000547 1 35 1 1.368 bmse000547 1 36 1 1.358 bmse000547 1 37 1 1.344 bmse000547 1 38 1 1.331 bmse000547 1 39 1 1.319 bmse000547 1 40 1 1.309 bmse000547 1 41 1 1.300 bmse000547 1 42 1 1.289 bmse000547 1 43 1 1.279 bmse000547 1 44 1 1.271 bmse000547 1 45 1 1.238 bmse000547 1 46 1 1.179 bmse000547 1 47 1 1.168 bmse000547 1 48 1 1.154 bmse000547 1 49 1 1.140 bmse000547 1 50 1 1.133 bmse000547 1 51 1 1.122 bmse000547 1 52 1 1.114 bmse000547 1 53 1 1.104 bmse000547 1 54 1 1.086 bmse000547 1 55 1 1.070 bmse000547 1 56 1 1.065 bmse000547 1 57 1 1.061 bmse000547 1 58 1 1.045 bmse000547 1 59 1 1.034 bmse000547 1 60 1 0.872 bmse000547 1 61 1 0.858 bmse000547 1 62 1 0.847 bmse000547 1 63 1 0.842 bmse000547 1 64 1 0.834 bmse000547 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 bmse000547 _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 bmse000547 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 bmse000547 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000547 2 2 bmse000547 2 3 bmse000547 2 4 bmse000547 2 5 bmse000547 2 6 bmse000547 2 7 bmse000547 2 8 bmse000547 2 9 bmse000547 2 10 bmse000547 2 11 bmse000547 2 12 bmse000547 2 13 bmse000547 2 14 bmse000547 2 15 bmse000547 2 16 bmse000547 2 17 bmse000547 2 18 bmse000547 2 19 bmse000547 2 20 bmse000547 2 21 bmse000547 2 22 bmse000547 2 23 bmse000547 2 24 bmse000547 2 25 bmse000547 2 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 1 147.662 s bmse000547 2 2 1 146.043 s bmse000547 2 3 1 127.350 s bmse000547 2 4 1 121.311 s bmse000547 2 5 1 115.629 s bmse000547 2 6 1 112.592 s bmse000547 2 7 1 75.582 s bmse000547 2 8 1 39.938 s bmse000547 2 9 1 39.379 s bmse000547 2 10 1 37.448 s bmse000547 2 11 1 37.295 s bmse000547 2 12 1 32.801 s bmse000547 2 13 1 32.696 s bmse000547 2 14 1 31.332 s bmse000547 2 15 1 27.991 s bmse000547 2 16 1 24.814 s bmse000547 2 17 1 24.461 s bmse000547 2 18 1 24.106 s bmse000547 2 19 1 22.736 s bmse000547 2 20 1 22.642 s bmse000547 2 21 1 22.517 s bmse000547 2 22 1 20.988 s bmse000547 2 23 1 19.758 s bmse000547 2 24 1 19.664 s bmse000547 2 25 1 16.077 s bmse000547 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 1 147.662 1 1 1 C25 bmse000547 2 2 1 146.043 1 1 1 C26 bmse000547 2 3 1 127.350 1 1 1 C23 bmse000547 2 4 1 121.311 1 1 1 C24 bmse000547 2 5 1 115.629 1 1 1 C18 bmse000547 2 6 1 112.592 1 1 1 C19 bmse000547 2 7 1 75.582 1 1 1 C27 bmse000547 2 8 1 39.938 1 1 1 C16 bmse000547 2 9 1 39.379 1 1 1 C10 bmse000547 2 10 1 37.448 1 1 1 C14 bmse000547 2 10 1 37.448 1 1 1 C13 bmse000547 2 10 1 37.448 1 1 1 C12 bmse000547 2 10 1 37.448 1 1 1 C11 bmse000547 2 11 1 37.295 1 1 1 C14 bmse000547 2 11 1 37.295 1 1 1 C13 bmse000547 2 11 1 37.295 1 1 1 C12 bmse000547 2 11 1 37.295 1 1 1 C11 bmse000547 2 12 1 32.801 1 1 1 C22 bmse000547 2 12 1 32.801 1 1 1 C21 bmse000547 2 13 1 32.696 1 1 1 C22 bmse000547 2 13 1 32.696 1 1 1 C21 bmse000547 2 14 1 31.332 1 1 1 C17 bmse000547 2 15 1 27.991 1 1 1 C20 bmse000547 2 16 1 24.814 1 1 1 C8 bmse000547 2 16 1 24.814 1 1 1 C7 bmse000547 2 17 1 24.461 1 1 1 C8 bmse000547 2 17 1 24.461 1 1 1 C7 bmse000547 2 18 1 24.106 1 1 1 C6 bmse000547 2 19 1 22.736 1 1 1 C1 bmse000547 2 19 1 22.736 1 1 1 C2 bmse000547 2 20 1 22.642 1 1 1 C1 bmse000547 2 20 1 22.642 1 1 1 C2 bmse000547 2 21 1 22.517 1 1 1 C15 bmse000547 2 22 1 20.988 1 1 1 C9 bmse000547 2 23 1 19.758 1 1 1 C4 bmse000547 2 23 1 19.758 1 1 1 C3 bmse000547 2 24 1 19.664 1 1 1 C4 bmse000547 2 24 1 19.664 1 1 1 C3 bmse000547 2 25 1 16.077 1 1 1 C5 bmse000547 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000547 2 2 bmse000547 2 3 bmse000547 2 4 bmse000547 2 5 bmse000547 2 6 bmse000547 2 7 bmse000547 2 8 bmse000547 2 9 bmse000547 2 10 bmse000547 2 11 bmse000547 2 12 bmse000547 2 13 bmse000547 2 14 bmse000547 2 15 bmse000547 2 16 bmse000547 2 17 bmse000547 2 18 bmse000547 2 19 bmse000547 2 20 bmse000547 2 21 bmse000547 2 22 bmse000547 2 23 bmse000547 2 24 bmse000547 2 25 bmse000547 2 26 bmse000547 2 27 bmse000547 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 24.742 Height bmse000547 2 2 22.711 Height bmse000547 2 3 29.227 Height bmse000547 2 4 35.352 Height bmse000547 2 5 56.475 Height bmse000547 2 6 57.856 Height bmse000547 2 7 48.778 Height bmse000547 2 8 50.323 Height bmse000547 2 9 57.970 Height bmse000547 2 10 105.074 Height bmse000547 2 11 68.782 Height bmse000547 2 12 59.193 Height bmse000547 2 13 50.894 Height bmse000547 2 14 56.652 Height bmse000547 2 15 53.051 Height bmse000547 2 16 33.698 Height bmse000547 2 17 49.376 Height bmse000547 2 18 60.704 Height bmse000547 2 19 57.749 Height bmse000547 2 20 39.974 Height bmse000547 2 21 36.884 Height bmse000547 2 22 49.375 Height bmse000547 2 23 44.105 Height bmse000547 2 24 42.542 Height bmse000547 2 25 39.131 Height bmse000547 2 26 19.835 Height bmse000547 2 27 23.440 Height bmse000547 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 1 147.666 bmse000547 2 2 1 146.050 bmse000547 2 3 1 127.365 bmse000547 2 4 1 121.326 bmse000547 2 5 1 115.645 bmse000547 2 6 1 112.606 bmse000547 2 7 1 75.599 bmse000547 2 8 1 39.958 bmse000547 2 9 1 39.403 bmse000547 2 10 1 37.479 bmse000547 2 11 1 37.453 bmse000547 2 12 1 37.314 bmse000547 2 13 1 32.820 bmse000547 2 14 1 32.720 bmse000547 2 15 1 31.358 bmse000547 2 16 1 28.012 bmse000547 2 17 1 24.829 bmse000547 2 18 1 24.482 bmse000547 2 19 1 24.133 bmse000547 2 20 1 22.757 bmse000547 2 21 1 22.659 bmse000547 2 22 1 22.546 bmse000547 2 23 1 21.011 bmse000547 2 24 1 19.788 bmse000547 2 25 1 19.679 bmse000547 2 26 1 16.113 bmse000547 2 27 1 16.093 bmse000547 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 bmse000547 _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 bmse000547 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 bmse000547 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000547 3 2 bmse000547 3 3 bmse000547 3 4 bmse000547 3 5 bmse000547 3 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 1 115.630 s bmse000547 3 2 1 112.594 s bmse000547 3 3 1 32.808 s bmse000547 3 4 1 32.695 s bmse000547 3 5 1 27.994 s bmse000547 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 1 115.630 1 1 1 C18 bmse000547 3 2 1 112.594 1 1 1 C19 bmse000547 3 3 1 32.808 1 1 1 C22 bmse000547 3 3 1 32.808 1 1 1 C21 bmse000547 3 4 1 32.695 1 1 1 C22 bmse000547 3 4 1 32.695 1 1 1 C21 bmse000547 3 5 1 27.994 1 1 1 C20 bmse000547 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 bmse000547 _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 bmse000547 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 bmse000547 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000547 4 2 bmse000547 4 3 bmse000547 4 4 bmse000547 4 5 bmse000547 4 6 bmse000547 4 7 bmse000547 4 8 bmse000547 4 9 bmse000547 4 10 bmse000547 4 11 bmse000547 4 12 bmse000547 4 13 bmse000547 4 14 bmse000547 4 15 bmse000547 4 16 bmse000547 4 17 bmse000547 4 18 bmse000547 4 19 bmse000547 4 20 bmse000547 4 21 bmse000547 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 115.630 positive s bmse000547 4 2 1 112.594 positive s bmse000547 4 3 1 39.941 negative s bmse000547 4 4 1 39.379 negative s bmse000547 4 5 1 37.460 negative s bmse000547 4 6 1 37.432 negative s bmse000547 4 7 1 37.291 negative s bmse000547 4 8 1 32.808 positive s bmse000547 4 9 1 32.695 positive s bmse000547 4 10 1 31.332 negative s bmse000547 4 11 1 27.994 positive s bmse000547 4 12 1 24.817 negative s bmse000547 4 13 1 24.459 negative s bmse000547 4 14 1 24.107 positive s bmse000547 4 15 1 22.737 positive s bmse000547 4 16 1 22.645 positive s bmse000547 4 17 1 22.519 negative s bmse000547 4 18 1 20.987 negative s bmse000547 4 19 1 19.764 positive s bmse000547 4 20 1 19.666 positive s bmse000547 4 21 1 16.081 positive s bmse000547 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 1 115.630 1 1 1 C18 bmse000547 4 2 1 112.594 1 1 1 C19 bmse000547 4 3 1 39.941 1 1 1 C16 bmse000547 4 4 1 39.379 1 1 1 C10 bmse000547 4 5 1 37.460 1 1 1 C13 bmse000547 4 5 1 37.460 1 1 1 C12 bmse000547 4 5 1 37.460 1 1 1 C11 bmse000547 4 5 1 37.460 1 1 1 C14 bmse000547 4 6 1 37.432 1 1 1 C13 bmse000547 4 6 1 37.432 1 1 1 C12 bmse000547 4 6 1 37.432 1 1 1 C11 bmse000547 4 6 1 37.432 1 1 1 C14 bmse000547 4 7 1 37.291 1 1 1 C13 bmse000547 4 7 1 37.291 1 1 1 C12 bmse000547 4 7 1 37.291 1 1 1 C11 bmse000547 4 7 1 37.291 1 1 1 C14 bmse000547 4 8 1 32.808 1 1 1 C22 bmse000547 4 8 1 32.808 1 1 1 C21 bmse000547 4 9 1 32.695 1 1 1 C22 bmse000547 4 9 1 32.695 1 1 1 C21 bmse000547 4 10 1 31.332 1 1 1 C17 bmse000547 4 11 1 27.994 1 1 1 C20 bmse000547 4 12 1 24.817 1 1 1 C8 bmse000547 4 12 1 24.817 1 1 1 C7 bmse000547 4 13 1 24.459 1 1 1 C8 bmse000547 4 13 1 24.459 1 1 1 C7 bmse000547 4 14 1 24.107 1 1 1 C6 bmse000547 4 15 1 22.737 1 1 1 C1 bmse000547 4 15 1 22.737 1 1 1 C2 bmse000547 4 16 1 22.645 1 1 1 C1 bmse000547 4 16 1 22.645 1 1 1 C2 bmse000547 4 17 1 22.519 1 1 1 C15 bmse000547 4 18 1 20.987 1 1 1 C9 bmse000547 4 19 1 19.764 1 1 1 C4 bmse000547 4 19 1 19.764 1 1 1 C3 bmse000547 4 20 1 19.666 1 1 1 C4 bmse000547 4 20 1 19.666 1 1 1 C3 bmse000547 4 21 1 16.081 1 1 1 C5 bmse000547 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 bmse000547 _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 bmse000547 5 2 C 13 'Full C' 21367.5213675214 bmse000547 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 bmse000547 5 3 $software_3 bmse000547 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000547 5 2 bmse000547 5 3 bmse000547 5 4 bmse000547 5 5 bmse000547 5 6 bmse000547 5 7 bmse000547 5 8 bmse000547 5 9 bmse000547 5 10 bmse000547 5 11 bmse000547 5 12 bmse000547 5 13 bmse000547 5 14 bmse000547 5 15 bmse000547 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 6.475 bmse000547 5 1 2 115.701 bmse000547 5 2 1 6.378 bmse000547 5 2 2 113.033 bmse000547 5 3 1 1.539 bmse000547 5 3 2 39.947 bmse000547 5 4 1 1.136 bmse000547 5 4 2 39.269 bmse000547 5 5 1 1.254 bmse000547 5 5 2 37.294 bmse000547 5 6 1 1.063 bmse000547 5 6 2 37.299 bmse000547 5 7 1 1.382 bmse000547 5 7 2 32.607 bmse000547 5 8 1 1.749 bmse000547 5 8 2 31.301 bmse000547 5 9 1 1.526 bmse000547 5 9 2 27.993 bmse000547 5 10 1 1.256 bmse000547 5 10 2 24.412 bmse000547 5 11 1 2.688 bmse000547 5 11 2 22.677 bmse000547 5 12 1 0.870 bmse000547 5 12 2 22.634 bmse000547 5 13 1 1.391 bmse000547 5 13 2 21.386 bmse000547 5 14 1 0.854 bmse000547 5 14 2 20.012 bmse000547 5 15 1 2.119 bmse000547 5 15 2 16.028 bmse000547 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 6.475 1 1 1 H70 bmse000547 5 1 2 115.701 1 1 1 C18 bmse000547 5 2 1 6.378 1 1 1 H71 bmse000547 5 2 2 113.033 1 1 1 C19 bmse000547 5 3 1 1.539 1 1 1 H66 bmse000547 5 3 1 1.539 1 1 1 H67 bmse000547 5 3 2 39.947 1 1 1 C16 bmse000547 5 4 1 1.136 1 1 1 H54 bmse000547 5 4 1 1.136 1 1 1 H55 bmse000547 5 4 2 39.269 1 1 1 C10 bmse000547 5 5 1 1.254 1 1 1 H62 bmse000547 5 5 1 1.254 1 1 1 H63 bmse000547 5 5 1 1.254 1 1 1 H60 bmse000547 5 5 1 1.254 1 1 1 H61 bmse000547 5 5 1 1.254 1 1 1 H58 bmse000547 5 5 1 1.254 1 1 1 H59 bmse000547 5 5 1 1.254 1 1 1 H56 bmse000547 5 5 1 1.254 1 1 1 H57 bmse000547 5 5 2 37.294 1 1 1 C14 bmse000547 5 5 2 37.294 1 1 1 C13 bmse000547 5 5 2 37.294 1 1 1 C12 bmse000547 5 5 2 37.294 1 1 1 C11 bmse000547 5 6 1 1.063 1 1 1 H62 bmse000547 5 6 1 1.063 1 1 1 H63 bmse000547 5 6 1 1.063 1 1 1 H60 bmse000547 5 6 1 1.063 1 1 1 H61 bmse000547 5 6 1 1.063 1 1 1 H58 bmse000547 5 6 1 1.063 1 1 1 H59 bmse000547 5 6 1 1.063 1 1 1 H56 bmse000547 5 6 1 1.063 1 1 1 H57 bmse000547 5 6 2 37.299 1 1 1 C14 bmse000547 5 6 2 37.299 1 1 1 C13 bmse000547 5 6 2 37.299 1 1 1 C12 bmse000547 5 6 2 37.299 1 1 1 C11 bmse000547 5 7 1 1.382 1 1 1 H74 bmse000547 5 7 1 1.382 1 1 1 H68 bmse000547 5 7 1 1.382 1 1 1 H69 bmse000547 5 7 1 1.382 1 1 1 H73 bmse000547 5 7 2 32.607 1 1 1 C22 bmse000547 5 7 2 32.607 1 1 1 C17 bmse000547 5 7 2 32.607 1 1 1 C21 bmse000547 5 8 1 1.749 1 1 1 H74 bmse000547 5 8 1 1.749 1 1 1 H68 bmse000547 5 8 1 1.749 1 1 1 H69 bmse000547 5 8 1 1.749 1 1 1 H73 bmse000547 5 8 2 31.301 1 1 1 C22 bmse000547 5 8 2 31.301 1 1 1 C17 bmse000547 5 8 2 31.301 1 1 1 C21 bmse000547 5 9 1 1.526 1 1 1 H72 bmse000547 5 9 2 27.993 1 1 1 C20 bmse000547 5 10 1 1.256 1 1 1 H45 bmse000547 5 10 1 1.256 1 1 1 H46 bmse000547 5 10 1 1.256 1 1 1 H47 bmse000547 5 10 2 24.412 1 1 1 C6 bmse000547 5 11 1 2.688 1 1 1 H64 bmse000547 5 11 1 2.688 1 1 1 H65 bmse000547 5 11 2 22.677 1 1 1 C15 bmse000547 5 12 1 0.870 1 1 1 H30 bmse000547 5 12 1 0.870 1 1 1 H31 bmse000547 5 12 1 0.870 1 1 1 H32 bmse000547 5 12 1 0.870 1 1 1 H35 bmse000547 5 12 1 0.870 1 1 1 H33 bmse000547 5 12 1 0.870 1 1 1 H34 bmse000547 5 12 2 22.634 1 1 1 C1 bmse000547 5 12 2 22.634 1 1 1 C2 bmse000547 5 13 1 1.391 1 1 1 H52 bmse000547 5 13 1 1.391 1 1 1 H53 bmse000547 5 13 2 21.386 1 1 1 C9 bmse000547 5 14 1 0.854 1 1 1 H40 bmse000547 5 14 1 0.854 1 1 1 H39 bmse000547 5 14 1 0.854 1 1 1 H41 bmse000547 5 14 1 0.854 1 1 1 H36 bmse000547 5 14 1 0.854 1 1 1 H38 bmse000547 5 14 1 0.854 1 1 1 H37 bmse000547 5 14 2 20.012 1 1 1 C3 bmse000547 5 14 2 20.012 1 1 1 C4 bmse000547 5 15 1 2.119 1 1 1 H43 bmse000547 5 15 1 2.119 1 1 1 H42 bmse000547 5 15 1 2.119 1 1 1 H44 bmse000547 5 15 2 16.028 1 1 1 C5 bmse000547 5 stop_ save_