data_bmse000485 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000485 _Entry.Title Stearic _Entry.Version_type update _Entry.Submission_date 2008-04-18 _Entry.Accession_date 2008-04-18 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-04-18 _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/BMSE000485 _Entry.BMRB_internal_directory_name stearic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000485 2 Mark Anderson E. bmse000485 3 John Markley L. bmse000485 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 bmse000485 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000485 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse000485 '1H chemical shifts' 35 bmse000485 '1H chemical shifts' 35 bmse000485 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 . . 2008-04-18 2008-04-18 original BMRB 'Original spectra from MMC' bmse000485 2 . . 2008-06-17 2008-04-18 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000485 3 . . 2008-07-09 2008-04-18 update BMRB 'fixed misplaced 2D coordinates' bmse000485 4 . . 2008-10-21 2008-04-18 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000485 5 . . 2008-10-21 2008-04-18 update BMRB 'Added assembly and entity information' bmse000485 6 . . 2008-10-28 2008-04-18 update BMRB 'added image and structure file paths' bmse000485 7 . . 2008-11-03 2008-04-18 update BMRB 'Altered tag names due to dictionary update' bmse000485 8 . . 2009-06-03 2008-04-18 update Author 'Updated data with new 13C reference' bmse000485 9 . . 2009-06-04 2008-04-18 update Author 'Updated data with new 13C reference' bmse000485 10 . . 2009-06-18 2008-04-18 update Author 'removed previous assignments,' bmse000485 11 . . 2009-06-18 2008-04-18 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000485 12 . . 2009-07-20 2008-04-18 update BMRB 'Updated the InChI string to match PubChem' bmse000485 13 . . 2010-03-08 2008-04-18 update Author 'updated peak lists and data because of new referencing' bmse000485 14 . . 2010-11-11 2008-04-18 update BMRB 'Reset sweep widths to those found in parameter files' bmse000485 15 . . 2010-11-30 2008-04-18 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000485 16 . . 2011-03-04 2008-04-18 update BMRB 'Fixed peak list ID issue' bmse000485 17 . . 2011-04-04 2008-04-18 update BMRB 'Added Provenance tag to chem_comp' bmse000485 18 . . 2011-04-11 2008-04-18 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000485 19 . . 2011-09-09 2008-04-18 update BMRB 'Brought up to date with latest Dictionary' bmse000485 20 . . 2011-09-21 2008-04-18 update BMRB 'Standardized Experiment_file data paths' bmse000485 21 . . 2011-09-21 2008-04-18 update BMRB 'Added base dir to data file path' bmse000485 22 . . 2011-12-14 2008-04-18 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000485 23 . . 2012-09-13 2008-04-18 update BMRB 'Added PubChem SID 85165270 to database loop' bmse000485 24 . . 2012-10-17 2008-04-18 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000485 25 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000485 26 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000485 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000485 _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. bmse000485 1 2 T. Barrett T. ? bmse000485 1 3 D. Benson D. A. bmse000485 1 4 S. Bryant S. H. bmse000485 1 5 K. Canese K. ? bmse000485 1 6 V. Chetvenin V. ? bmse000485 1 7 D. Church D. M. bmse000485 1 8 M. DiCuccio M. ? bmse000485 1 9 R. Edgar R. ? bmse000485 1 10 S. Federhen S. ? bmse000485 1 11 L. Geer L. Y. bmse000485 1 12 W. Helmberg W. ? bmse000485 1 13 Y. Kapustin Y. ? bmse000485 1 14 D. Kenton D. L. bmse000485 1 15 O. Khovayko O. ? bmse000485 1 16 D. Lipman D. J. bmse000485 1 17 T. Madden T. L. bmse000485 1 18 D. Maglott D. R. bmse000485 1 19 J. Ostell J. ? bmse000485 1 20 K. Pruitt K. D. bmse000485 1 21 G. Schuler G. D. bmse000485 1 22 L. Schriml L. M. bmse000485 1 23 E. Sequeira E. ? bmse000485 1 24 S. Sherry S. T. bmse000485 1 25 K. Sirotkin K. ? bmse000485 1 26 A. Souvorov A. ? bmse000485 1 27 G. Starchenko G. ? bmse000485 1 28 T. Suzek T. O. bmse000485 1 29 R. Tatusov R. ? bmse000485 1 30 T. Tatusova T. A. bmse000485 1 31 L. Bagner L. ? bmse000485 1 32 E. Yaschenko E. ? bmse000485 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000485 _Assembly.ID 1 _Assembly.Name 'Stearic Acid' _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 Stearic-Acid 1 $Stearic-Acid yes native no no bmse000485 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Stearic-Acid _Entity.Sf_category entity _Entity.Sf_framecode Stearic-Acid _Entity.Entry_ID bmse000485 _Entity.ID 1 _Entity.Name Stearic-Acid _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 bmse000485 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 bmse000485 _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 $Stearic-Acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000485 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 bmse000485 _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 $Stearic-Acid 'chemical synthesis' bmse000485 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 bmse000485 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Stearic Acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000485 _Chem_comp.InChI_code InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C18 H36 O2' _Chem_comp.Formula_weight 284.47724 _Chem_comp.Formula_mono_iso_wt_nat 284.2715303998 _Chem_comp.Formula_mono_iso_wt_13C 302.3319174802 _Chem_comp.Formula_mono_iso_wt_15N 284.2715303998 _Chem_comp.Formula_mono_iso_wt_13C_15N 302.3319174802 _Chem_comp.Image_file_name bmse000485.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000485.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 'n-Octadecanoic acid' synonym bmse000485 1 '1-Heptadecanecarboxylic acid' synonym bmse000485 1 'Glycon dp' synonym bmse000485 1 'Tegostearic 254' synonym bmse000485 1 'Industrene 5016' synonym bmse000485 1 'Hydrofol acid 1655' synonym bmse000485 1 'Neo-Fat 18-59' synonym bmse000485 1 'Octadecanoic acid' synonym bmse000485 1 Vanicol synonym bmse000485 1 'Stearophanic acid' synonym bmse000485 1 'Glycon tp' synonym bmse000485 1 Stearinsaeure synonym bmse000485 1 'Stearic acid (JP15/NF)' synonym bmse000485 1 'Stearex Beads' synonym bmse000485 1 'Tegostearic 272' synonym bmse000485 1 'Hydrofol 1895' synonym bmse000485 1 'n-octadecanoic acid' synonym bmse000485 1 OLA synonym bmse000485 1 'Neo-Fat 18-54' synonym bmse000485 1 CH3-[CH2]16-COOH synonym bmse000485 1 'Kam 1000' synonym bmse000485 1 'Hydrofol acid 1855' synonym bmse000485 1 'Stearic acid' synonym bmse000485 1 'acide octadecanoique' synonym bmse000485 1 'acide stearique' synonym bmse000485 1 'Tegostearic 255' synonym bmse000485 1 Oktadekansaeure synonym bmse000485 1 'Humko Industrene R' synonym bmse000485 1 'octadecanoic acid' synonym bmse000485 1 'Glycon S-90' synonym bmse000485 1 'Neo-Fat 18-53' synonym bmse000485 1 'Hystrene 9718' synonym bmse000485 1 'Formula 300' synonym bmse000485 1 'STEARIC ACID' synonym bmse000485 1 Stearate synonym bmse000485 1 'octadecoic acid' synonym bmse000485 1 'Stearic acid (TN)' synonym bmse000485 1 'Century 1240' synonym bmse000485 1 'Pearl stearic' synonym bmse000485 1 'Industrene R' synonym bmse000485 1 'Glycon S-80' synonym bmse000485 1 'Hydrofol Acid 150' synonym bmse000485 1 Octadecansaeure synonym bmse000485 1 'Steric acid' synonym bmse000485 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/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) ; INCHI na na bmse000485 1 InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) INCHI ALATIS 3.003 bmse000485 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 'octadecanoic acid' PUBCHEM_IUPAC_NAME bmse000485 1 'stearic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000485 1 'stearic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000485 1 'stearic acid' PUBCHEM_IUPAC_CAS_NAME bmse000485 1 'octadecanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000485 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCCCCCCCCCC(=O)O bmse000485 1 isomeric CCCCCCCCCCCCCCCCCC(=O)O bmse000485 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 O19 O 2.5369 0.7500 1 bmse000485 1 O20 O 3.4030 -0.7500 2 bmse000485 1 C9 C 11.1972 0.7500 3 bmse000485 1 C10 C 10.3312 0.2500 4 bmse000485 1 C8 C 12.0632 0.2500 5 bmse000485 1 C11 C 9.4651 0.7500 6 bmse000485 1 C7 C 12.9292 0.7500 7 bmse000485 1 C12 C 8.5991 0.2500 8 bmse000485 1 C6 C 13.7953 0.2500 9 bmse000485 1 C13 C 7.7331 0.7500 10 bmse000485 1 C5 C 14.6613 0.7500 11 bmse000485 1 C14 C 6.8671 0.2500 12 bmse000485 1 C4 C 15.5273 0.2500 13 bmse000485 1 C15 C 6.0010 0.7500 14 bmse000485 1 C3 C 16.3933 0.7500 15 bmse000485 1 C16 C 5.1350 0.2500 16 bmse000485 1 C2 C 17.2594 0.2500 17 bmse000485 1 C17 C 4.2690 0.7500 18 bmse000485 1 C1 C 18.1254 0.7500 19 bmse000485 1 C18 C 3.4030 0.2500 20 bmse000485 1 H38 H 11.5957 1.2250 21 bmse000485 1 H39 H 10.7987 1.2250 22 bmse000485 1 H40 H 9.9326 -0.2249 23 bmse000485 1 H41 H 10.7297 -0.2249 24 bmse000485 1 H36 H 11.6647 -0.2249 25 bmse000485 1 H37 H 12.4617 -0.2249 26 bmse000485 1 H42 H 9.8637 1.2250 27 bmse000485 1 H43 H 9.0666 1.2250 28 bmse000485 1 H34 H 13.3278 1.2250 29 bmse000485 1 H35 H 12.5307 1.2250 30 bmse000485 1 H44 H 8.2006 -0.2249 31 bmse000485 1 H45 H 8.9976 -0.2249 32 bmse000485 1 H32 H 13.3967 -0.2249 33 bmse000485 1 H33 H 14.1938 -0.2249 34 bmse000485 1 H46 H 8.1316 1.2250 35 bmse000485 1 H47 H 7.3346 1.2250 36 bmse000485 1 H30 H 15.0598 1.2250 37 bmse000485 1 H31 H 14.2628 1.2250 38 bmse000485 1 H48 H 6.4685 -0.2249 39 bmse000485 1 H49 H 7.2656 -0.2249 40 bmse000485 1 H28 H 15.1288 -0.2249 41 bmse000485 1 H29 H 15.9258 -0.2249 42 bmse000485 1 H50 H 6.3996 1.2250 43 bmse000485 1 H51 H 5.6025 1.2250 44 bmse000485 1 H26 H 16.7919 1.2250 45 bmse000485 1 H27 H 15.9948 1.2250 46 bmse000485 1 H52 H 4.7365 -0.2249 47 bmse000485 1 H53 H 5.5335 -0.2249 48 bmse000485 1 H24 H 16.8608 -0.2249 49 bmse000485 1 H25 H 17.6579 -0.2249 50 bmse000485 1 H54 H 4.6675 1.2250 51 bmse000485 1 H55 H 3.8705 1.2250 52 bmse000485 1 H23 H 18.4354 0.2131 53 bmse000485 1 H21 H 18.6623 1.0600 54 bmse000485 1 H22 H 17.8154 1.2869 55 bmse000485 1 H56 H 2.0000 0.4400 56 bmse000485 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O19 O1 BMRB bmse000485 1 O20 O2 BMRB bmse000485 1 C9 C3 BMRB bmse000485 1 C10 C4 BMRB bmse000485 1 C8 C5 BMRB bmse000485 1 C11 C6 BMRB bmse000485 1 C7 C7 BMRB bmse000485 1 C12 C8 BMRB bmse000485 1 C6 C9 BMRB bmse000485 1 C13 C10 BMRB bmse000485 1 C5 C11 BMRB bmse000485 1 C14 C12 BMRB bmse000485 1 C4 C13 BMRB bmse000485 1 C15 C14 BMRB bmse000485 1 C3 C15 BMRB bmse000485 1 C16 C16 BMRB bmse000485 1 C2 C17 BMRB bmse000485 1 C17 C18 BMRB bmse000485 1 C1 C19 BMRB bmse000485 1 C18 C20 BMRB bmse000485 1 H38 H21 BMRB bmse000485 1 H39 H22 BMRB bmse000485 1 H40 H23 BMRB bmse000485 1 H41 H24 BMRB bmse000485 1 H36 H25 BMRB bmse000485 1 H37 H26 BMRB bmse000485 1 H42 H27 BMRB bmse000485 1 H43 H28 BMRB bmse000485 1 H34 H29 BMRB bmse000485 1 H35 H30 BMRB bmse000485 1 H44 H31 BMRB bmse000485 1 H45 H32 BMRB bmse000485 1 H32 H33 BMRB bmse000485 1 H33 H34 BMRB bmse000485 1 H46 H35 BMRB bmse000485 1 H47 H36 BMRB bmse000485 1 H30 H37 BMRB bmse000485 1 H31 H38 BMRB bmse000485 1 H48 H39 BMRB bmse000485 1 H49 H40 BMRB bmse000485 1 H28 H41 BMRB bmse000485 1 H29 H42 BMRB bmse000485 1 H50 H43 BMRB bmse000485 1 H51 H44 BMRB bmse000485 1 H26 H45 BMRB bmse000485 1 H27 H46 BMRB bmse000485 1 H52 H47 BMRB bmse000485 1 H53 H48 BMRB bmse000485 1 H24 H49 BMRB bmse000485 1 H25 H50 BMRB bmse000485 1 H54 H51 BMRB bmse000485 1 H55 H52 BMRB bmse000485 1 H23 H53 BMRB bmse000485 1 H21 H54 BMRB bmse000485 1 H22 H55 BMRB bmse000485 1 H56 H56 BMRB bmse000485 1 O19 O19 ALATIS bmse000485 1 O20 O20 ALATIS bmse000485 1 C9 C9 ALATIS bmse000485 1 C10 C10 ALATIS bmse000485 1 C8 C8 ALATIS bmse000485 1 C11 C11 ALATIS bmse000485 1 C7 C7 ALATIS bmse000485 1 C12 C12 ALATIS bmse000485 1 C6 C6 ALATIS bmse000485 1 C13 C13 ALATIS bmse000485 1 C5 C5 ALATIS bmse000485 1 C14 C14 ALATIS bmse000485 1 C4 C4 ALATIS bmse000485 1 C15 C15 ALATIS bmse000485 1 C3 C3 ALATIS bmse000485 1 C16 C16 ALATIS bmse000485 1 C2 C2 ALATIS bmse000485 1 C17 C17 ALATIS bmse000485 1 C1 C1 ALATIS bmse000485 1 C18 C18 ALATIS bmse000485 1 H38 H38 ALATIS bmse000485 1 H39 H39 ALATIS bmse000485 1 H40 H40 ALATIS bmse000485 1 H41 H41 ALATIS bmse000485 1 H36 H36 ALATIS bmse000485 1 H37 H37 ALATIS bmse000485 1 H42 H42 ALATIS bmse000485 1 H43 H43 ALATIS bmse000485 1 H34 H34 ALATIS bmse000485 1 H35 H35 ALATIS bmse000485 1 H44 H44 ALATIS bmse000485 1 H45 H45 ALATIS bmse000485 1 H32 H32 ALATIS bmse000485 1 H33 H33 ALATIS bmse000485 1 H46 H46 ALATIS bmse000485 1 H47 H47 ALATIS bmse000485 1 H30 H30 ALATIS bmse000485 1 H31 H31 ALATIS bmse000485 1 H48 H48 ALATIS bmse000485 1 H49 H49 ALATIS bmse000485 1 H28 H28 ALATIS bmse000485 1 H29 H29 ALATIS bmse000485 1 H50 H50 ALATIS bmse000485 1 H51 H51 ALATIS bmse000485 1 H26 H26 ALATIS bmse000485 1 H27 H27 ALATIS bmse000485 1 H52 H52 ALATIS bmse000485 1 H53 H53 ALATIS bmse000485 1 H24 H24 ALATIS bmse000485 1 H25 H25 ALATIS bmse000485 1 H54 H54 ALATIS bmse000485 1 H55 H55 ALATIS bmse000485 1 H23 H23 ALATIS bmse000485 1 H21 H21 ALATIS bmse000485 1 H22 H22 ALATIS bmse000485 1 H56 H56 ALATIS bmse000485 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 O19 C18 bmse000485 1 2 covalent SING O19 H56 bmse000485 1 3 covalent DOUB O20 C18 bmse000485 1 4 covalent SING C9 C10 bmse000485 1 5 covalent SING C9 C8 bmse000485 1 6 covalent SING C9 H38 bmse000485 1 7 covalent SING C9 H39 bmse000485 1 8 covalent SING C10 C11 bmse000485 1 9 covalent SING C10 H40 bmse000485 1 10 covalent SING C10 H41 bmse000485 1 11 covalent SING C8 C7 bmse000485 1 12 covalent SING C8 H36 bmse000485 1 13 covalent SING C8 H37 bmse000485 1 14 covalent SING C11 C12 bmse000485 1 15 covalent SING C11 H42 bmse000485 1 16 covalent SING C11 H43 bmse000485 1 17 covalent SING C7 C6 bmse000485 1 18 covalent SING C7 H34 bmse000485 1 19 covalent SING C7 H35 bmse000485 1 20 covalent SING C12 C13 bmse000485 1 21 covalent SING C12 H44 bmse000485 1 22 covalent SING C12 H45 bmse000485 1 23 covalent SING C6 C5 bmse000485 1 24 covalent SING C6 H32 bmse000485 1 25 covalent SING C6 H33 bmse000485 1 26 covalent SING C13 C14 bmse000485 1 27 covalent SING C13 H46 bmse000485 1 28 covalent SING C13 H47 bmse000485 1 29 covalent SING C5 C4 bmse000485 1 30 covalent SING C5 H30 bmse000485 1 31 covalent SING C5 H31 bmse000485 1 32 covalent SING C14 C15 bmse000485 1 33 covalent SING C14 H48 bmse000485 1 34 covalent SING C14 H49 bmse000485 1 35 covalent SING C4 C3 bmse000485 1 36 covalent SING C4 H28 bmse000485 1 37 covalent SING C4 H29 bmse000485 1 38 covalent SING C15 C16 bmse000485 1 39 covalent SING C15 H50 bmse000485 1 40 covalent SING C15 H51 bmse000485 1 41 covalent SING C3 C2 bmse000485 1 42 covalent SING C3 H26 bmse000485 1 43 covalent SING C3 H27 bmse000485 1 44 covalent SING C16 C17 bmse000485 1 45 covalent SING C16 H52 bmse000485 1 46 covalent SING C16 H53 bmse000485 1 47 covalent SING C2 C1 bmse000485 1 48 covalent SING C2 H24 bmse000485 1 49 covalent SING C2 H25 bmse000485 1 50 covalent SING C17 C18 bmse000485 1 51 covalent SING C17 H54 bmse000485 1 52 covalent SING C17 H55 bmse000485 1 53 covalent SING C1 H23 bmse000485 1 54 covalent SING C1 H21 bmse000485 1 55 covalent SING C1 H22 bmse000485 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 85165270 sid 'Stearic Acid' 'matching entry' bmse000485 1 no PubChem 5281 cid 'Stearic Acid' 'matching entry' bmse000485 1 no PubChem 7847187 sid 'Stearic Acid' 'matching entry' bmse000485 1 no PubChem 37916460 sid 'Stearic Acid' 'matching entry' bmse000485 1 no PubChem 86947 sid 'Stearic Acid' 'matching entry' bmse000485 1 no PubChem 7994784 sid 'Stearic Acid' 'matching entry' bmse000485 1 no PubChem 689105 sid 'Stearic Acid' 'matching entry' bmse000485 1 no PubChem 48425631 sid 'Stearic Acid' 'matching entry' bmse000485 1 no PubChem 8144269 sid 'Stearic Acid' 'matching entry' bmse000485 1 no PubChem 4692 sid 'Stearic Acid' 'matching entry' bmse000485 1 no PubChem 10527782 sid 'Stearic Acid' 'matching entry' bmse000485 1 no PubChem 7849671 sid 'Stearic Acid' 'matching entry' bmse000485 1 no PubChem 26736295 sid 'Stearic Acid' 'matching entry' bmse000485 1 no PubChem 24899616 sid 'Stearic Acid' 'matching entry' bmse000485 1 no 'CAS Registry' 68937-76-8 'registry number' 'Stearic Acid' 'matching entry' bmse000485 1 no 'CAS Registry' 57-11-4 'registry number' 'Stearic Acid' 'matching entry' bmse000485 1 no 'CAS Registry' 609343-71-7 'registry number' 'Stearic Acid' 'matching entry' bmse000485 1 no Sigma-Aldrich S4751_SIGMA ? 'Stearic Acid' 'matching entry' bmse000485 1 no ChEBI CHEBI:28842 ? 'Stearic Acid' 'matching entry' bmse000485 1 no 'CambridgeSoft Corporation' 9078 ? 'Stearic Acid' 'matching entry' bmse000485 1 no 'EPA DSSTox' 33994 ? 'Stearic Acid' 'matching entry' bmse000485 1 no LipidMAPS LMFA01010018 ? 'Stearic Acid' 'matching entry' bmse000485 1 no ChemIDplus 068937768 ? 'Stearic Acid' 'matching entry' bmse000485 1 no ChemSpider 13887892 ? 'Stearic Acid' 'matching entry' bmse000485 1 no MMDB 58704.4 ? 'Stearic Acid' 'matching entry' bmse000485 1 no EINECS 273-087-8 ? 'Stearic Acid' 'matching entry' bmse000485 1 no KEGG D00119 'compound ID' 'Stearic Acid' 'matching entry' bmse000485 1 no DTP/NCI 25956 ? 'Stearic Acid' 'matching entry' bmse000485 1 no 'NIST Chemistry WebBook' 1786862761 ? 'Stearic Acid' 'matching entry' bmse000485 1 yes MMCD cq_00998 ? 'Stearic Acid' 'matching entry' bmse000485 1 yes MDL MFCD00002752 ? 'Stearic Acid' 'matching entry' bmse000485 1 no PDB STE 'Chemical Component' 'Stearic Acid' 'matching entry' bmse000485 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 bmse000485 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000485 _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 'Stearic Acid' 'natural abundance' 1 $Stearic-Acid Solute Saturated 1 Sigma 'Stearic Acid' n/a bmse000485 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000485 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000485 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 bmse000485 _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 bmse000485 1 temperature 298 K bmse000485 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000485 _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' bmse000485 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000485 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000485 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000485 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000485 2 Processing bmse000485 2 'Data analysis' bmse000485 2 'Peak picking' bmse000485 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000485 _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' bmse000485 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000485 3 'Peak picking' bmse000485 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000485 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000485 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000485 4 'Peak picking' bmse000485 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 bmse000485 _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 bmse000485 _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 bmse000485 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000485 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000485 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000485 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000485 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000485 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000485 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000485 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' bmse000485 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000485 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000485 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000485 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000485 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000485 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000485 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000485 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000485 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000485 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000485 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000485 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000485 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000485 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000485 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000485 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 bmse000485 _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 bmse000485 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000485 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 bmse000485 _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 bmse000485 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000485 1 3 '1D 13C' 1 $sample_1 bmse000485 1 4 '1D DEPT90' 1 $sample_1 bmse000485 1 5 '1D DEPT135' 1 $sample_1 bmse000485 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000485 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000485 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000485 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 bmse000485 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 C9 C 13 31.929 4 C3 'peak at 32.349 is very broad' bmse000485 1 2 1 1 1 C10 C 13 29.689 4 C4 'peak at 32.349 is very broad' bmse000485 1 3 1 1 1 C8 C 13 29.433 4 C5 'peak at 32.349 is very broad' bmse000485 1 4 1 1 1 C11 C 13 29.365 4 C6 'peak at 32.349 is very broad' bmse000485 1 5 1 1 1 C7 C 13 29.240 4 C7 'peak at 32.349 is very broad' bmse000485 1 6 1 1 1 C12 C 13 29.061 4 C8 'peak at 32.349 is very broad' bmse000485 1 7 1 1 1 C6 C 13 31.929 4 C9 'peak at 32.349 is very broad' bmse000485 1 8 1 1 1 C13 C 13 29.689 4 C10 'peak at 32.349 is very broad' bmse000485 1 9 1 1 1 C5 C 13 29.433 4 C11 'peak at 32.349 is very broad' bmse000485 1 10 1 1 1 C14 C 13 29.365 4 C12 'peak at 32.349 is very broad' bmse000485 1 11 1 1 1 C4 C 13 29.240 4 C13 'peak at 32.349 is very broad' bmse000485 1 12 1 1 1 C15 C 13 29.061 4 C14 'peak at 32.349 is very broad' bmse000485 1 13 1 1 1 C3 C 13 31.929 4 C15 'peak at 32.349 is very broad' bmse000485 1 14 1 1 1 C16 C 13 27.334 1 C16 ? bmse000485 1 15 1 1 1 C2 C 13 25.357 1 C17 ? bmse000485 1 16 1 1 1 C17 C 13 36.697 1 C18 ? bmse000485 1 17 1 1 1 C1 C 13 16.779 1 C19 ? bmse000485 1 18 1 1 1 C18 C 13 182.777 1 C20 ? bmse000485 1 19 1 1 1 H38 H 1 1.254 4 H21 'very broad peak' bmse000485 1 20 1 1 1 H39 H 1 1.254 4 H22 'very broad peak' bmse000485 1 21 1 1 1 H40 H 1 1.254 4 H23 'very broad peak' bmse000485 1 22 1 1 1 H41 H 1 1.254 4 H24 'very broad peak' bmse000485 1 23 1 1 1 H36 H 1 1.254 4 H25 'very broad peak' bmse000485 1 24 1 1 1 H37 H 1 1.254 4 H26 'very broad peak' bmse000485 1 25 1 1 1 H42 H 1 1.254 4 H27 'very broad peak' bmse000485 1 26 1 1 1 H43 H 1 1.254 4 H28 'very broad peak' bmse000485 1 27 1 1 1 H34 H 1 1.254 4 H29 'very broad peak' bmse000485 1 28 1 1 1 H35 H 1 1.254 4 H30 'very broad peak' bmse000485 1 29 1 1 1 H44 H 1 1.254 4 H31 'very broad peak' bmse000485 1 30 1 1 1 H45 H 1 1.254 4 H32 'very broad peak' bmse000485 1 31 1 1 1 H32 H 1 1.254 4 H33 'very broad peak' bmse000485 1 32 1 1 1 H33 H 1 1.254 4 H34 'very broad peak' bmse000485 1 33 1 1 1 H46 H 1 1.254 4 H35 'very broad peak' bmse000485 1 34 1 1 1 H47 H 1 1.254 4 H36 'very broad peak' bmse000485 1 35 1 1 1 H30 H 1 1.254 4 H37 'very broad peak' bmse000485 1 36 1 1 1 H31 H 1 1.254 4 H38 'very broad peak' bmse000485 1 37 1 1 1 H48 H 1 1.254 4 H39 'very broad peak' bmse000485 1 38 1 1 1 H49 H 1 1.254 4 H40 'very broad peak' bmse000485 1 39 1 1 1 H28 H 1 1.254 4 H41 'very broad peak' bmse000485 1 40 1 1 1 H29 H 1 1.254 4 H42 'very broad peak' bmse000485 1 41 1 1 1 H50 H 1 1.254 4 H43 'very broad peak' bmse000485 1 42 1 1 1 H51 H 1 1.254 4 H44 'very broad peak' bmse000485 1 43 1 1 1 H26 H 1 1.254 4 H45 'very broad peak' bmse000485 1 44 1 1 1 H27 H 1 1.254 4 H46 'very broad peak' bmse000485 1 45 1 1 1 H52 H 1 1.631 1 H47 ? bmse000485 1 46 1 1 1 H53 H 1 1.631 1 H48 ? bmse000485 1 47 1 1 1 H24 H 1 1.254 4 H49 'very broad peak' bmse000485 1 48 1 1 1 H25 H 1 1.254 4 H50 'very broad peak' bmse000485 1 49 1 1 1 H54 H 1 2.346 1 H51 ? bmse000485 1 50 1 1 1 H55 H 1 2.346 1 H52 ? bmse000485 1 51 1 1 1 H23 H 1 0.880 1 H53 ? bmse000485 1 52 1 1 1 H21 H 1 0.880 1 H54 ? bmse000485 1 53 1 1 1 H22 H 1 0.880 1 H55 ? bmse000485 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000485 1 1 2 bmse000485 1 1 3 bmse000485 1 1 4 bmse000485 1 1 5 bmse000485 1 1 6 bmse000485 1 1 7 bmse000485 1 1 8 bmse000485 1 1 9 bmse000485 1 1 10 bmse000485 1 1 11 bmse000485 1 1 12 bmse000485 1 1 13 bmse000485 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 bmse000485 _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 bmse000485 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 bmse000485 1 4 $software_4 bmse000485 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000485 1 2 bmse000485 1 3 bmse000485 1 4 bmse000485 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 2 integration bmse000485 1 2 2 integration bmse000485 1 3 28 integration bmse000485 1 4 3 integration bmse000485 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 2.346 t bmse000485 1 2 1 1.631 qn bmse000485 1 3 1 1.254 m bmse000485 1 4 1 0.880 t bmse000485 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 2.346 1 1 1 H54 bmse000485 1 1 1 2.346 1 1 1 H55 bmse000485 1 2 1 1.631 1 1 1 H52 bmse000485 1 2 1 1.631 1 1 1 H53 bmse000485 1 3 1 1.254 1 1 1 H38 bmse000485 1 3 1 1.254 1 1 1 H39 bmse000485 1 3 1 1.254 1 1 1 H40 bmse000485 1 3 1 1.254 1 1 1 H41 bmse000485 1 3 1 1.254 1 1 1 H36 bmse000485 1 3 1 1.254 1 1 1 H37 bmse000485 1 3 1 1.254 1 1 1 H42 bmse000485 1 3 1 1.254 1 1 1 H43 bmse000485 1 3 1 1.254 1 1 1 H34 bmse000485 1 3 1 1.254 1 1 1 H35 bmse000485 1 3 1 1.254 1 1 1 H44 bmse000485 1 3 1 1.254 1 1 1 H45 bmse000485 1 3 1 1.254 1 1 1 H32 bmse000485 1 3 1 1.254 1 1 1 H33 bmse000485 1 3 1 1.254 1 1 1 H46 bmse000485 1 3 1 1.254 1 1 1 H47 bmse000485 1 3 1 1.254 1 1 1 H30 bmse000485 1 3 1 1.254 1 1 1 H31 bmse000485 1 3 1 1.254 1 1 1 H48 bmse000485 1 3 1 1.254 1 1 1 H49 bmse000485 1 3 1 1.254 1 1 1 H28 bmse000485 1 3 1 1.254 1 1 1 H29 bmse000485 1 3 1 1.254 1 1 1 H50 bmse000485 1 3 1 1.254 1 1 1 H51 bmse000485 1 3 1 1.254 1 1 1 H26 bmse000485 1 3 1 1.254 1 1 1 H27 bmse000485 1 3 1 1.254 1 1 1 H24 bmse000485 1 3 1 1.254 1 1 1 H25 bmse000485 1 4 1 0.880 1 1 1 H23 bmse000485 1 4 1 0.880 1 1 1 H21 bmse000485 1 4 1 0.880 1 1 1 H22 bmse000485 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000485 1 2 bmse000485 1 3 bmse000485 1 4 bmse000485 1 5 bmse000485 1 6 bmse000485 1 7 bmse000485 1 8 bmse000485 1 9 bmse000485 1 10 bmse000485 1 11 bmse000485 1 12 bmse000485 1 13 bmse000485 1 14 bmse000485 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 4.150 Height bmse000485 1 2 7.783 Height bmse000485 1 3 4.636 Height bmse000485 1 4 0.834 Height bmse000485 1 5 2.581 Height bmse000485 1 6 3.920 Height bmse000485 1 7 3.085 Height bmse000485 1 8 1.198 Height bmse000485 1 9 3.219 Height bmse000485 1 10 6.414 Height bmse000485 1 11 100.112 Height bmse000485 1 12 4.269 Height bmse000485 1 13 9.439 Height bmse000485 1 14 4.817 Height bmse000485 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 2.361 bmse000485 1 2 1 2.346 bmse000485 1 3 1 2.331 bmse000485 1 4 1 1.660 bmse000485 1 5 1 1.645 bmse000485 1 6 1 1.631 bmse000485 1 7 1 1.616 bmse000485 1 8 1 1.601 bmse000485 1 9 1 1.326 bmse000485 1 10 1 1.298 bmse000485 1 11 1 1.255 bmse000485 1 12 1 0.893 bmse000485 1 13 1 0.880 bmse000485 1 14 1 0.865 bmse000485 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 bmse000485 _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 bmse000485 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 bmse000485 2 4 $software_4 bmse000485 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000485 2 2 bmse000485 2 3 bmse000485 2 4 bmse000485 2 5 bmse000485 2 6 bmse000485 2 7 bmse000485 2 8 bmse000485 2 9 bmse000485 2 10 bmse000485 2 11 bmse000485 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 1 180.117 bmse000485 2 2 1 34.037 bmse000485 2 3 1 31.929 bmse000485 2 4 1 29.689 bmse000485 2 5 1 29.433 bmse000485 2 6 1 29.365 bmse000485 2 7 1 29.240 bmse000485 2 8 1 29.061 bmse000485 2 9 1 24.674 bmse000485 2 10 1 22.697 bmse000485 2 11 1 14.119 bmse000485 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 180.117 1 1 1 C18 ? bmse000485 2 2 1 34.037 1 1 1 C17 ? bmse000485 2 3 1 31.929 1 1 1 C9 ? bmse000485 2 3 1 31.929 1 1 1 C10 ? bmse000485 2 3 1 31.929 1 1 1 C8 ? bmse000485 2 3 1 31.929 1 1 1 C11 ? bmse000485 2 3 1 31.929 1 1 1 C7 ? bmse000485 2 3 1 31.929 1 1 1 C12 ? bmse000485 2 3 1 31.929 1 1 1 C6 ? bmse000485 2 3 1 31.929 1 1 1 C13 ? bmse000485 2 3 1 31.929 1 1 1 C5 ? bmse000485 2 3 1 31.929 1 1 1 C14 ? bmse000485 2 3 1 31.929 1 1 1 C4 ? bmse000485 2 3 1 31.929 1 1 1 C15 ? bmse000485 2 3 1 31.929 1 1 1 C3 ? bmse000485 2 4 1 29.689 1 1 1 C9 'very broad peak' bmse000485 2 4 1 29.689 1 1 1 C10 'very broad peak' bmse000485 2 4 1 29.689 1 1 1 C8 'very broad peak' bmse000485 2 4 1 29.689 1 1 1 C11 'very broad peak' bmse000485 2 4 1 29.689 1 1 1 C7 'very broad peak' bmse000485 2 4 1 29.689 1 1 1 C12 'very broad peak' bmse000485 2 4 1 29.689 1 1 1 C6 'very broad peak' bmse000485 2 4 1 29.689 1 1 1 C13 'very broad peak' bmse000485 2 4 1 29.689 1 1 1 C5 'very broad peak' bmse000485 2 4 1 29.689 1 1 1 C14 'very broad peak' bmse000485 2 4 1 29.689 1 1 1 C4 'very broad peak' bmse000485 2 4 1 29.689 1 1 1 C15 'very broad peak' bmse000485 2 4 1 29.689 1 1 1 C3 'very broad peak' bmse000485 2 5 1 29.433 1 1 1 C9 ? bmse000485 2 5 1 29.433 1 1 1 C10 ? bmse000485 2 5 1 29.433 1 1 1 C8 ? bmse000485 2 5 1 29.433 1 1 1 C11 ? bmse000485 2 5 1 29.433 1 1 1 C7 ? bmse000485 2 5 1 29.433 1 1 1 C12 ? bmse000485 2 5 1 29.433 1 1 1 C6 ? bmse000485 2 5 1 29.433 1 1 1 C13 ? bmse000485 2 5 1 29.433 1 1 1 C5 ? bmse000485 2 5 1 29.433 1 1 1 C14 ? bmse000485 2 5 1 29.433 1 1 1 C4 ? bmse000485 2 5 1 29.433 1 1 1 C15 ? bmse000485 2 5 1 29.433 1 1 1 C3 ? bmse000485 2 6 1 29.365 1 1 1 C9 ? bmse000485 2 6 1 29.365 1 1 1 C10 ? bmse000485 2 6 1 29.365 1 1 1 C8 ? bmse000485 2 6 1 29.365 1 1 1 C11 ? bmse000485 2 6 1 29.365 1 1 1 C7 ? bmse000485 2 6 1 29.365 1 1 1 C12 ? bmse000485 2 6 1 29.365 1 1 1 C6 ? bmse000485 2 6 1 29.365 1 1 1 C13 ? bmse000485 2 6 1 29.365 1 1 1 C5 ? bmse000485 2 6 1 29.365 1 1 1 C14 ? bmse000485 2 6 1 29.365 1 1 1 C4 ? bmse000485 2 6 1 29.365 1 1 1 C15 ? bmse000485 2 6 1 29.365 1 1 1 C3 ? bmse000485 2 7 1 29.240 1 1 1 C9 ? bmse000485 2 7 1 29.240 1 1 1 C10 ? bmse000485 2 7 1 29.240 1 1 1 C8 ? bmse000485 2 7 1 29.240 1 1 1 C11 ? bmse000485 2 7 1 29.240 1 1 1 C7 ? bmse000485 2 7 1 29.240 1 1 1 C12 ? bmse000485 2 7 1 29.240 1 1 1 C6 ? bmse000485 2 7 1 29.240 1 1 1 C13 ? bmse000485 2 7 1 29.240 1 1 1 C5 ? bmse000485 2 7 1 29.240 1 1 1 C14 ? bmse000485 2 7 1 29.240 1 1 1 C4 ? bmse000485 2 7 1 29.240 1 1 1 C15 ? bmse000485 2 7 1 29.240 1 1 1 C3 ? bmse000485 2 8 1 29.061 1 1 1 C9 ? bmse000485 2 8 1 29.061 1 1 1 C10 ? bmse000485 2 8 1 29.061 1 1 1 C8 ? bmse000485 2 8 1 29.061 1 1 1 C11 ? bmse000485 2 8 1 29.061 1 1 1 C7 ? bmse000485 2 8 1 29.061 1 1 1 C12 ? bmse000485 2 8 1 29.061 1 1 1 C6 ? bmse000485 2 8 1 29.061 1 1 1 C13 ? bmse000485 2 8 1 29.061 1 1 1 C5 ? bmse000485 2 8 1 29.061 1 1 1 C14 ? bmse000485 2 8 1 29.061 1 1 1 C4 ? bmse000485 2 8 1 29.061 1 1 1 C15 ? bmse000485 2 8 1 29.061 1 1 1 C3 ? bmse000485 2 9 1 24.674 1 1 1 C16 ? bmse000485 2 10 1 22.697 1 1 1 C2 ? bmse000485 2 11 1 14.119 1 1 1 C1 ? bmse000485 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000485 2 2 bmse000485 2 3 bmse000485 2 4 bmse000485 2 5 bmse000485 2 6 bmse000485 2 7 bmse000485 2 8 bmse000485 2 9 bmse000485 2 10 bmse000485 2 11 bmse000485 2 12 bmse000485 2 13 bmse000485 2 14 bmse000485 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 5.444 Height bmse000485 2 2 16.138 Height bmse000485 2 3 29.112 Height bmse000485 2 4 100.846 Height bmse000485 2 5 73.963 Height bmse000485 2 6 53.278 Height bmse000485 2 7 41.225 Height bmse000485 2 8 38.035 Height bmse000485 2 9 36.861 Height bmse000485 2 10 36.659 Height bmse000485 2 11 32.450 Height bmse000485 2 12 27.773 Height bmse000485 2 13 22.624 Height bmse000485 2 14 16.729 Height bmse000485 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 1 180.125 bmse000485 2 2 1 34.062 bmse000485 2 3 1 31.950 bmse000485 2 4 1 29.714 bmse000485 2 5 1 29.687 bmse000485 2 6 1 29.657 bmse000485 2 7 1 29.606 bmse000485 2 8 1 29.455 bmse000485 2 9 1 29.387 bmse000485 2 10 1 29.259 bmse000485 2 11 1 29.079 bmse000485 2 12 1 24.691 bmse000485 2 13 1 22.716 bmse000485 2 14 1 14.139 bmse000485 2 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 bmse000485 _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 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 bmse000485 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 bmse000485 3 4 $software_4 bmse000485 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000485 3 2 bmse000485 3 3 bmse000485 3 4 bmse000485 3 5 bmse000485 3 6 bmse000485 3 7 bmse000485 3 8 bmse000485 3 9 bmse000485 3 10 bmse000485 3 11 bmse000485 3 12 bmse000485 3 13 bmse000485 3 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 34.041 negative bmse000485 3 2 1 31.933 negative bmse000485 3 3 1 29.698 negative bmse000485 3 4 1 29.663 negative bmse000485 3 5 1 29.642 negative bmse000485 3 6 1 29.592 negative bmse000485 3 7 1 29.438 negative bmse000485 3 8 1 29.367 negative bmse000485 3 9 1 29.241 negative bmse000485 3 10 1 29.058 negative bmse000485 3 11 1 24.673 negative bmse000485 3 12 1 22.698 negative bmse000485 3 13 1 14.124 positive bmse000485 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 34.041 1 1 1 C17 bmse000485 3 2 1 31.933 1 1 1 C9 bmse000485 3 2 1 31.933 1 1 1 C10 bmse000485 3 2 1 31.933 1 1 1 C8 bmse000485 3 2 1 31.933 1 1 1 C11 bmse000485 3 2 1 31.933 1 1 1 C7 bmse000485 3 2 1 31.933 1 1 1 C12 bmse000485 3 2 1 31.933 1 1 1 C6 bmse000485 3 2 1 31.933 1 1 1 C13 bmse000485 3 2 1 31.933 1 1 1 C5 bmse000485 3 2 1 31.933 1 1 1 C14 bmse000485 3 2 1 31.933 1 1 1 C4 bmse000485 3 2 1 31.933 1 1 1 C15 bmse000485 3 2 1 31.933 1 1 1 C3 bmse000485 3 3 1 29.698 1 1 1 C9 bmse000485 3 3 1 29.698 1 1 1 C10 bmse000485 3 3 1 29.698 1 1 1 C8 bmse000485 3 3 1 29.698 1 1 1 C11 bmse000485 3 3 1 29.698 1 1 1 C7 bmse000485 3 3 1 29.698 1 1 1 C12 bmse000485 3 3 1 29.698 1 1 1 C6 bmse000485 3 3 1 29.698 1 1 1 C13 bmse000485 3 3 1 29.698 1 1 1 C5 bmse000485 3 3 1 29.698 1 1 1 C14 bmse000485 3 3 1 29.698 1 1 1 C4 bmse000485 3 3 1 29.698 1 1 1 C15 bmse000485 3 3 1 29.698 1 1 1 C3 bmse000485 3 4 1 29.663 1 1 1 C9 bmse000485 3 4 1 29.663 1 1 1 C10 bmse000485 3 4 1 29.663 1 1 1 C8 bmse000485 3 4 1 29.663 1 1 1 C11 bmse000485 3 4 1 29.663 1 1 1 C7 bmse000485 3 4 1 29.663 1 1 1 C12 bmse000485 3 4 1 29.663 1 1 1 C6 bmse000485 3 4 1 29.663 1 1 1 C13 bmse000485 3 4 1 29.663 1 1 1 C5 bmse000485 3 4 1 29.663 1 1 1 C14 bmse000485 3 4 1 29.663 1 1 1 C4 bmse000485 3 4 1 29.663 1 1 1 C15 bmse000485 3 4 1 29.663 1 1 1 C3 bmse000485 3 5 1 29.642 1 1 1 C9 bmse000485 3 5 1 29.642 1 1 1 C10 bmse000485 3 5 1 29.642 1 1 1 C8 bmse000485 3 5 1 29.642 1 1 1 C11 bmse000485 3 5 1 29.642 1 1 1 C7 bmse000485 3 5 1 29.642 1 1 1 C12 bmse000485 3 5 1 29.642 1 1 1 C6 bmse000485 3 5 1 29.642 1 1 1 C13 bmse000485 3 5 1 29.642 1 1 1 C5 bmse000485 3 5 1 29.642 1 1 1 C14 bmse000485 3 5 1 29.642 1 1 1 C4 bmse000485 3 5 1 29.642 1 1 1 C15 bmse000485 3 5 1 29.642 1 1 1 C3 bmse000485 3 6 1 29.592 1 1 1 C9 bmse000485 3 6 1 29.592 1 1 1 C10 bmse000485 3 6 1 29.592 1 1 1 C8 bmse000485 3 6 1 29.592 1 1 1 C11 bmse000485 3 6 1 29.592 1 1 1 C7 bmse000485 3 6 1 29.592 1 1 1 C12 bmse000485 3 6 1 29.592 1 1 1 C6 bmse000485 3 6 1 29.592 1 1 1 C13 bmse000485 3 6 1 29.592 1 1 1 C5 bmse000485 3 6 1 29.592 1 1 1 C14 bmse000485 3 6 1 29.592 1 1 1 C4 bmse000485 3 6 1 29.592 1 1 1 C15 bmse000485 3 6 1 29.592 1 1 1 C3 bmse000485 3 7 1 29.438 1 1 1 C9 bmse000485 3 7 1 29.438 1 1 1 C10 bmse000485 3 7 1 29.438 1 1 1 C8 bmse000485 3 7 1 29.438 1 1 1 C11 bmse000485 3 7 1 29.438 1 1 1 C7 bmse000485 3 7 1 29.438 1 1 1 C12 bmse000485 3 7 1 29.438 1 1 1 C6 bmse000485 3 7 1 29.438 1 1 1 C13 bmse000485 3 7 1 29.438 1 1 1 C5 bmse000485 3 7 1 29.438 1 1 1 C14 bmse000485 3 7 1 29.438 1 1 1 C4 bmse000485 3 7 1 29.438 1 1 1 C15 bmse000485 3 7 1 29.438 1 1 1 C3 bmse000485 3 8 1 29.367 1 1 1 C9 bmse000485 3 8 1 29.367 1 1 1 C10 bmse000485 3 8 1 29.367 1 1 1 C8 bmse000485 3 8 1 29.367 1 1 1 C11 bmse000485 3 8 1 29.367 1 1 1 C7 bmse000485 3 8 1 29.367 1 1 1 C12 bmse000485 3 8 1 29.367 1 1 1 C6 bmse000485 3 8 1 29.367 1 1 1 C13 bmse000485 3 8 1 29.367 1 1 1 C5 bmse000485 3 8 1 29.367 1 1 1 C14 bmse000485 3 8 1 29.367 1 1 1 C4 bmse000485 3 8 1 29.367 1 1 1 C15 bmse000485 3 8 1 29.367 1 1 1 C3 bmse000485 3 9 1 29.241 1 1 1 C9 bmse000485 3 9 1 29.241 1 1 1 C10 bmse000485 3 9 1 29.241 1 1 1 C8 bmse000485 3 9 1 29.241 1 1 1 C11 bmse000485 3 9 1 29.241 1 1 1 C7 bmse000485 3 9 1 29.241 1 1 1 C12 bmse000485 3 9 1 29.241 1 1 1 C6 bmse000485 3 9 1 29.241 1 1 1 C13 bmse000485 3 9 1 29.241 1 1 1 C5 bmse000485 3 9 1 29.241 1 1 1 C14 bmse000485 3 9 1 29.241 1 1 1 C4 bmse000485 3 9 1 29.241 1 1 1 C15 bmse000485 3 9 1 29.241 1 1 1 C3 bmse000485 3 10 1 29.058 1 1 1 C9 bmse000485 3 10 1 29.058 1 1 1 C10 bmse000485 3 10 1 29.058 1 1 1 C8 bmse000485 3 10 1 29.058 1 1 1 C11 bmse000485 3 10 1 29.058 1 1 1 C7 bmse000485 3 10 1 29.058 1 1 1 C12 bmse000485 3 10 1 29.058 1 1 1 C6 bmse000485 3 10 1 29.058 1 1 1 C13 bmse000485 3 10 1 29.058 1 1 1 C5 bmse000485 3 10 1 29.058 1 1 1 C14 bmse000485 3 10 1 29.058 1 1 1 C4 bmse000485 3 10 1 29.058 1 1 1 C15 bmse000485 3 10 1 29.058 1 1 1 C3 bmse000485 3 11 1 24.673 1 1 1 C16 bmse000485 3 12 1 22.698 1 1 1 C2 bmse000485 3 13 1 14.124 1 1 1 C1 bmse000485 3 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 bmse000485 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6009.61538461538 bmse000485 4 2 C 13 'Full C' 22434.0998317442 bmse000485 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000485 4 3 $software_3 bmse000485 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000485 4 2 bmse000485 4 3 bmse000485 4 4 bmse000485 4 5 bmse000485 4 6 bmse000485 4 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 2.344 bmse000485 4 1 2 33.834 bmse000485 4 2 1 1.258 bmse000485 4 2 2 31.761 bmse000485 4 3 1 1.257 bmse000485 4 3 2 28.979 bmse000485 4 4 1 1.630 bmse000485 4 4 2 24.115 bmse000485 4 5 1 1.284 bmse000485 4 5 2 21.989 bmse000485 4 6 1 0.879 bmse000485 4 6 2 13.620 bmse000485 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 2.344 1 1 1 H54 ? bmse000485 4 1 1 2.344 1 1 1 H55 ? bmse000485 4 1 2 33.834 1 1 1 C17 'Long range coupling with peak(s) to c16' bmse000485 4 2 1 1.258 1 1 1 H38 ? bmse000485 4 2 1 1.258 1 1 1 H39 ? bmse000485 4 2 1 1.258 1 1 1 H40 ? bmse000485 4 2 1 1.258 1 1 1 H41 ? bmse000485 4 2 1 1.258 1 1 1 H36 ? bmse000485 4 2 1 1.258 1 1 1 H37 ? bmse000485 4 2 1 1.258 1 1 1 H42 ? bmse000485 4 2 1 1.258 1 1 1 H43 ? bmse000485 4 2 1 1.258 1 1 1 H34 ? bmse000485 4 2 1 1.258 1 1 1 H35 ? bmse000485 4 2 1 1.258 1 1 1 H44 ? bmse000485 4 2 1 1.258 1 1 1 H45 ? bmse000485 4 2 1 1.258 1 1 1 H32 ? bmse000485 4 2 1 1.258 1 1 1 H33 ? bmse000485 4 2 1 1.258 1 1 1 H46 ? bmse000485 4 2 1 1.258 1 1 1 H47 ? bmse000485 4 2 1 1.258 1 1 1 H30 ? bmse000485 4 2 1 1.258 1 1 1 H31 ? bmse000485 4 2 1 1.258 1 1 1 H48 ? bmse000485 4 2 1 1.258 1 1 1 H49 ? bmse000485 4 2 1 1.258 1 1 1 H28 ? bmse000485 4 2 1 1.258 1 1 1 H29 ? bmse000485 4 2 1 1.258 1 1 1 H50 ? bmse000485 4 2 1 1.258 1 1 1 H51 ? bmse000485 4 2 1 1.258 1 1 1 H26 ? bmse000485 4 2 1 1.258 1 1 1 H27 ? bmse000485 4 2 1 1.258 1 1 1 H24 ? bmse000485 4 2 1 1.258 1 1 1 H25 ? bmse000485 4 2 2 31.761 1 1 1 C9 ? bmse000485 4 2 2 31.761 1 1 1 C10 ? bmse000485 4 2 2 31.761 1 1 1 C8 ? bmse000485 4 2 2 31.761 1 1 1 C11 ? bmse000485 4 2 2 31.761 1 1 1 C7 ? bmse000485 4 2 2 31.761 1 1 1 C12 ? bmse000485 4 2 2 31.761 1 1 1 C6 ? bmse000485 4 2 2 31.761 1 1 1 C13 ? bmse000485 4 2 2 31.761 1 1 1 C5 ? bmse000485 4 2 2 31.761 1 1 1 C14 ? bmse000485 4 2 2 31.761 1 1 1 C4 ? bmse000485 4 2 2 31.761 1 1 1 C15 ? bmse000485 4 2 2 31.761 1 1 1 C3 ? bmse000485 4 3 1 1.257 1 1 1 H38 ? bmse000485 4 3 1 1.257 1 1 1 H39 ? bmse000485 4 3 1 1.257 1 1 1 H40 ? bmse000485 4 3 1 1.257 1 1 1 H41 ? bmse000485 4 3 1 1.257 1 1 1 H36 ? bmse000485 4 3 1 1.257 1 1 1 H37 ? bmse000485 4 3 1 1.257 1 1 1 H42 ? bmse000485 4 3 1 1.257 1 1 1 H43 ? bmse000485 4 3 1 1.257 1 1 1 H34 ? bmse000485 4 3 1 1.257 1 1 1 H35 ? bmse000485 4 3 1 1.257 1 1 1 H44 ? bmse000485 4 3 1 1.257 1 1 1 H45 ? bmse000485 4 3 1 1.257 1 1 1 H32 ? bmse000485 4 3 1 1.257 1 1 1 H33 ? bmse000485 4 3 1 1.257 1 1 1 H46 ? bmse000485 4 3 1 1.257 1 1 1 H47 ? bmse000485 4 3 1 1.257 1 1 1 H30 ? bmse000485 4 3 1 1.257 1 1 1 H31 ? bmse000485 4 3 1 1.257 1 1 1 H48 ? bmse000485 4 3 1 1.257 1 1 1 H49 ? bmse000485 4 3 1 1.257 1 1 1 H28 ? bmse000485 4 3 1 1.257 1 1 1 H29 ? bmse000485 4 3 1 1.257 1 1 1 H50 ? bmse000485 4 3 1 1.257 1 1 1 H51 ? bmse000485 4 3 1 1.257 1 1 1 H26 ? bmse000485 4 3 1 1.257 1 1 1 H27 ? bmse000485 4 3 1 1.257 1 1 1 H24 ? bmse000485 4 3 1 1.257 1 1 1 H25 ? bmse000485 4 3 2 28.979 1 1 1 C9 ? bmse000485 4 3 2 28.979 1 1 1 C10 ? bmse000485 4 3 2 28.979 1 1 1 C8 ? bmse000485 4 3 2 28.979 1 1 1 C11 ? bmse000485 4 3 2 28.979 1 1 1 C7 ? bmse000485 4 3 2 28.979 1 1 1 C12 ? bmse000485 4 3 2 28.979 1 1 1 C6 ? bmse000485 4 3 2 28.979 1 1 1 C13 ? bmse000485 4 3 2 28.979 1 1 1 C5 ? bmse000485 4 3 2 28.979 1 1 1 C14 ? bmse000485 4 3 2 28.979 1 1 1 C4 ? bmse000485 4 3 2 28.979 1 1 1 C15 ? bmse000485 4 3 2 28.979 1 1 1 C3 ? bmse000485 4 4 1 1.630 1 1 1 H52 ? bmse000485 4 4 1 1.630 1 1 1 H53 ? bmse000485 4 4 2 24.115 1 1 1 C16 ? bmse000485 4 5 1 1.284 1 1 1 H38 ? bmse000485 4 5 1 1.284 1 1 1 H39 ? bmse000485 4 5 1 1.284 1 1 1 H40 ? bmse000485 4 5 1 1.284 1 1 1 H41 ? bmse000485 4 5 1 1.284 1 1 1 H36 ? bmse000485 4 5 1 1.284 1 1 1 H37 ? bmse000485 4 5 1 1.284 1 1 1 H42 ? bmse000485 4 5 1 1.284 1 1 1 H43 ? bmse000485 4 5 1 1.284 1 1 1 H34 ? bmse000485 4 5 1 1.284 1 1 1 H35 ? bmse000485 4 5 1 1.284 1 1 1 H44 ? bmse000485 4 5 1 1.284 1 1 1 H45 ? bmse000485 4 5 1 1.284 1 1 1 H32 ? bmse000485 4 5 1 1.284 1 1 1 H33 ? bmse000485 4 5 1 1.284 1 1 1 H46 ? bmse000485 4 5 1 1.284 1 1 1 H47 ? bmse000485 4 5 1 1.284 1 1 1 H30 ? bmse000485 4 5 1 1.284 1 1 1 H31 ? bmse000485 4 5 1 1.284 1 1 1 H48 ? bmse000485 4 5 1 1.284 1 1 1 H49 ? bmse000485 4 5 1 1.284 1 1 1 H28 ? bmse000485 4 5 1 1.284 1 1 1 H29 ? bmse000485 4 5 1 1.284 1 1 1 H50 ? bmse000485 4 5 1 1.284 1 1 1 H51 ? bmse000485 4 5 1 1.284 1 1 1 H26 ? bmse000485 4 5 1 1.284 1 1 1 H27 ? bmse000485 4 5 1 1.284 1 1 1 H24 ? bmse000485 4 5 1 1.284 1 1 1 H25 ? bmse000485 4 5 2 21.989 1 1 1 C2 ? bmse000485 4 6 1 0.879 1 1 1 H23 ? bmse000485 4 6 1 0.879 1 1 1 H21 ? bmse000485 4 6 1 0.879 1 1 1 H22 ? bmse000485 4 6 2 13.620 1 1 1 C1 'Long range coupling with peak(s) to c17' bmse000485 4 stop_ save_