data_bmse000487 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000487 _Entry.Title 1-Hexadecanol _Entry.Version_type update _Entry.Submission_date 2008-05-07 _Entry.Accession_date 2008-05-07 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-05-07 _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/BMSE000487 _Entry.BMRB_internal_directory_name 1_hexadecanol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000487 2 Mark Anderson E. bmse000487 3 John Markley L. bmse000487 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 bmse000487 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000487 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 16 bmse000487 '1H chemical shifts' 33 bmse000487 '1H chemical shifts' 33 bmse000487 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 . . 2008-05-07 2008-05-07 original BMRB 'Original spectra from MMC' bmse000487 2 . . 2008-07-09 2008-05-07 update BMRB 'fixed misplaced 2D coordinates' bmse000487 3 . . 2008-08-19 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000487 4 . . 2008-10-21 2008-05-07 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000487 5 . . 2008-10-21 2008-05-07 update BMRB 'Added assembly and entity information' bmse000487 6 . . 2008-10-28 2008-05-07 update BMRB 'added image and structure file paths' bmse000487 7 . . 2008-11-03 2008-05-07 update BMRB 'Altered tag names due to dictionary update' bmse000487 8 . . 2009-06-05 2008-05-07 update Author 'Updated data with new 13C reference' bmse000487 9 . . 2009-06-18 2008-05-07 update Author 'removed previous assignments,' bmse000487 10 . . 2009-06-18 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000487 11 . . 2009-07-20 2008-05-07 update BMRB 'Updated the InChI string to match PubChem' bmse000487 12 . . 2010-01-15 2008-05-07 update Author 'updated peak lists with new referencing' bmse000487 13 . . 2010-11-11 2008-05-07 update BMRB 'Reset sweep widths to those found in parameter files' bmse000487 14 . . 2010-11-30 2008-05-07 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000487 15 . . 2011-03-04 2008-05-07 update BMRB 'Fixed peak list ID issue' bmse000487 16 . . 2011-04-04 2008-05-07 update BMRB 'Added Provenance tag to chem_comp' bmse000487 17 . . 2011-04-11 2008-05-07 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000487 18 . . 2011-09-09 2008-05-07 update BMRB 'Brought up to date with latest Dictionary' bmse000487 19 . . 2011-09-21 2008-05-07 update BMRB 'Standardized Experiment_file data paths' bmse000487 20 . . 2011-09-21 2008-05-07 update BMRB 'Added base dir to data file path' bmse000487 21 . . 2011-12-14 2008-05-07 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000487 22 . . 2012-09-13 2008-05-07 update BMRB 'Added PubChem SID 85165271 to database loop' bmse000487 23 . . 2012-10-17 2008-05-07 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000487 24 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000487 25 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000487 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000487 _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. bmse000487 1 2 T. Barrett T. ? bmse000487 1 3 D. Benson D. A. bmse000487 1 4 S. Bryant S. H. bmse000487 1 5 K. Canese K. ? bmse000487 1 6 V. Chetvenin V. ? bmse000487 1 7 D. Church D. M. bmse000487 1 8 M. DiCuccio M. ? bmse000487 1 9 R. Edgar R. ? bmse000487 1 10 S. Federhen S. ? bmse000487 1 11 L. Geer L. Y. bmse000487 1 12 W. Helmberg W. ? bmse000487 1 13 Y. Kapustin Y. ? bmse000487 1 14 D. Kenton D. L. bmse000487 1 15 O. Khovayko O. ? bmse000487 1 16 D. Lipman D. J. bmse000487 1 17 T. Madden T. L. bmse000487 1 18 D. Maglott D. R. bmse000487 1 19 J. Ostell J. ? bmse000487 1 20 K. Pruitt K. D. bmse000487 1 21 G. Schuler G. D. bmse000487 1 22 L. Schriml L. M. bmse000487 1 23 E. Sequeira E. ? bmse000487 1 24 S. Sherry S. T. bmse000487 1 25 K. Sirotkin K. ? bmse000487 1 26 A. Souvorov A. ? bmse000487 1 27 G. Starchenko G. ? bmse000487 1 28 T. Suzek T. O. bmse000487 1 29 R. Tatusov R. ? bmse000487 1 30 T. Tatusova T. A. bmse000487 1 31 L. Bagner L. ? bmse000487 1 32 E. Yaschenko E. ? bmse000487 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000487 _Assembly.ID 1 _Assembly.Name 1-Hexadecanol _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 1-Hexadecanol 1 $1-Hexadecanol yes native no no bmse000487 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_1-Hexadecanol _Entity.Sf_category entity _Entity.Sf_framecode 1-Hexadecanol _Entity.Entry_ID bmse000487 _Entity.ID 1 _Entity.Name 1-Hexadecanol _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 bmse000487 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 bmse000487 _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 $1-Hexadecanol n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000487 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 bmse000487 _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 $1-Hexadecanol 'chemical synthesis' bmse000487 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 bmse000487 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 1-Hexadecanol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000487 _Chem_comp.InChI_code InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C16 H34 O' _Chem_comp.Formula_weight 242.44056 _Chem_comp.Formula_mono_iso_wt_nat 242.2609657135 _Chem_comp.Formula_mono_iso_wt_13C 258.3146431183 _Chem_comp.Formula_mono_iso_wt_15N 242.2609657135 _Chem_comp.Formula_mono_iso_wt_13C_15N 258.3146431183 _Chem_comp.Image_file_name bmse000487.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000487.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 'Cachalot C-52' synonym bmse000487 1 Crodacol-CAT synonym bmse000487 1 'n-hexadecyl alcohol' synonym bmse000487 1 Hexadecan-1-ol synonym bmse000487 1 'Lanol C' synonym bmse000487 1 hexadecan-1-ol synonym bmse000487 1 'Cyclal cetyl alcohol' synonym bmse000487 1 'Product 308' synonym bmse000487 1 'Cetyl alcohol (NF)' synonym bmse000487 1 'CETYL ALCOHOL' synonym bmse000487 1 Cetanol synonym bmse000487 1 'Alcohol C-16' synonym bmse000487 1 'Cetanol (TN)' synonym bmse000487 1 Cetal synonym bmse000487 1 'Siponol CC' synonym bmse000487 1 Ethal synonym bmse000487 1 16-Hexadecanol synonym bmse000487 1 'Siponol wax-A' synonym bmse000487 1 'Cetylic alcohol' synonym bmse000487 1 Crodacol-CAS synonym bmse000487 1 'Hyfatol 16' synonym bmse000487 1 HEXADECAN-1-OL synonym bmse000487 1 'Dytol F-11' synonym bmse000487 1 1-cetanol synonym bmse000487 1 'Cachalot C-50' synonym bmse000487 1 Cetaffine synonym bmse000487 1 'n-Cetyl alcohol' synonym bmse000487 1 n-1-hexadecanol synonym bmse000487 1 n-1-Hexadecanol synonym bmse000487 1 'Alcohols, C14-18' synonym bmse000487 1 'Loxanol K extra' synonym bmse000487 1 'Cetyl alcohol' synonym bmse000487 1 'Loxanol K' synonym bmse000487 1 'Cachalot C-51' synonym bmse000487 1 'Cetalol CA' synonym bmse000487 1 Cetylol synonym bmse000487 1 'Hexadecyl alcohol' synonym bmse000487 1 'Isohexadecyl alcohol' synonym bmse000487 1 Hexadecanol synonym bmse000487 1 'Aldol 54' synonym bmse000487 1 'Loxanwachs SK' synonym bmse000487 1 '1-Hexadecyl alcohol' synonym bmse000487 1 'Atalco C' synonym bmse000487 1 Isohexadecanol synonym bmse000487 1 1-HEXADECANOL synonym bmse000487 1 cetanol synonym bmse000487 1 'Crodacol C' synonym bmse000487 1 Cetylalkohol synonym bmse000487 1 Ethol synonym bmse000487 1 '1-hexadecyl alcohol' synonym bmse000487 1 n-Hexadecan-1-ol synonym bmse000487 1 'N-Hexadecyl alcohol' synonym bmse000487 1 'Elfacos C' synonym bmse000487 1 1-Hexadecanol synonym bmse000487 1 1-hexadecanol synonym bmse000487 1 'Isocetyl alcohol' synonym bmse000487 1 'Palmityl alcohol' synonym bmse000487 1 N-Hexadecanol synonym bmse000487 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/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 INCHI na na bmse000487 1 InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 INCHI ALATIS 3.003 bmse000487 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 hexadecan-1-ol PUBCHEM_IUPAC_NAME bmse000487 1 hexadecan-1-ol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000487 1 hexadecan-1-ol PUBCHEM_IUPAC_OPENEYE_NAME bmse000487 1 hexadecan-1-ol PUBCHEM_IUPAC_CAS_NAME bmse000487 1 hexadecan-1-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000487 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCCCCCCCCO bmse000487 1 isomeric CCCCCCCCCCCCCCCCO bmse000487 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 O17 O 2.5369 0.2500 1 bmse000487 1 C9 C 9.4651 0.2500 2 bmse000487 1 C8 C 10.3312 -0.2500 3 bmse000487 1 C10 C 8.5991 -0.2500 4 bmse000487 1 C7 C 11.1972 0.2500 5 bmse000487 1 C11 C 7.7331 0.2500 6 bmse000487 1 C6 C 12.0632 -0.2500 7 bmse000487 1 C12 C 6.8671 -0.2500 8 bmse000487 1 C5 C 12.9292 0.2500 9 bmse000487 1 C13 C 6.0010 0.2500 10 bmse000487 1 C4 C 13.7953 -0.2500 11 bmse000487 1 C14 C 5.1350 -0.2500 12 bmse000487 1 C3 C 14.6613 0.2500 13 bmse000487 1 C15 C 4.2690 0.2500 14 bmse000487 1 C2 C 15.5273 -0.2500 15 bmse000487 1 C16 C 3.4030 -0.2500 16 bmse000487 1 C1 C 16.3933 0.2500 17 bmse000487 1 H35 H 9.8637 0.7249 18 bmse000487 1 H36 H 9.0666 0.7249 19 bmse000487 1 H33 H 9.9326 -0.7249 20 bmse000487 1 H34 H 10.7297 -0.7249 21 bmse000487 1 H37 H 8.2006 -0.7249 22 bmse000487 1 H38 H 8.9976 -0.7249 23 bmse000487 1 H31 H 11.5957 0.7249 24 bmse000487 1 H32 H 10.7987 0.7249 25 bmse000487 1 H39 H 8.1316 0.7249 26 bmse000487 1 H40 H 7.3346 0.7249 27 bmse000487 1 H29 H 11.6647 -0.7249 28 bmse000487 1 H30 H 12.4617 -0.7249 29 bmse000487 1 H41 H 6.4685 -0.7249 30 bmse000487 1 H42 H 7.2656 -0.7249 31 bmse000487 1 H27 H 13.3278 0.7249 32 bmse000487 1 H28 H 12.5307 0.7249 33 bmse000487 1 H43 H 6.3996 0.7249 34 bmse000487 1 H44 H 5.6025 0.7249 35 bmse000487 1 H25 H 13.3967 -0.7249 36 bmse000487 1 H26 H 14.1938 -0.7249 37 bmse000487 1 H45 H 4.7365 -0.7249 38 bmse000487 1 H46 H 5.5335 -0.7249 39 bmse000487 1 H23 H 15.0598 0.7249 40 bmse000487 1 H24 H 14.2628 0.7249 41 bmse000487 1 H47 H 4.6675 0.7249 42 bmse000487 1 H48 H 3.8705 0.7249 43 bmse000487 1 H21 H 15.1288 -0.7249 44 bmse000487 1 H22 H 15.9258 -0.7249 45 bmse000487 1 H49 H 3.0044 -0.7249 46 bmse000487 1 H50 H 3.8015 -0.7249 47 bmse000487 1 H20 H 16.7033 -0.2869 48 bmse000487 1 H18 H 16.9303 0.5600 49 bmse000487 1 H19 H 16.0833 0.7869 50 bmse000487 1 H51 H 2.0000 -0.0600 51 bmse000487 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O17 O1 BMRB bmse000487 1 C9 C2 BMRB bmse000487 1 C8 C3 BMRB bmse000487 1 C10 C4 BMRB bmse000487 1 C7 C5 BMRB bmse000487 1 C11 C6 BMRB bmse000487 1 C6 C7 BMRB bmse000487 1 C12 C8 BMRB bmse000487 1 C5 C9 BMRB bmse000487 1 C13 C10 BMRB bmse000487 1 C4 C11 BMRB bmse000487 1 C14 C12 BMRB bmse000487 1 C3 C13 BMRB bmse000487 1 C15 C14 BMRB bmse000487 1 C2 C15 BMRB bmse000487 1 C16 C16 BMRB bmse000487 1 C1 C17 BMRB bmse000487 1 H35 H18 BMRB bmse000487 1 H36 H19 BMRB bmse000487 1 H33 H20 BMRB bmse000487 1 H34 H21 BMRB bmse000487 1 H37 H22 BMRB bmse000487 1 H38 H23 BMRB bmse000487 1 H31 H24 BMRB bmse000487 1 H32 H25 BMRB bmse000487 1 H39 H26 BMRB bmse000487 1 H40 H27 BMRB bmse000487 1 H29 H28 BMRB bmse000487 1 H30 H29 BMRB bmse000487 1 H41 H30 BMRB bmse000487 1 H42 H31 BMRB bmse000487 1 H27 H32 BMRB bmse000487 1 H28 H33 BMRB bmse000487 1 H43 H34 BMRB bmse000487 1 H44 H35 BMRB bmse000487 1 H25 H36 BMRB bmse000487 1 H26 H37 BMRB bmse000487 1 H45 H38 BMRB bmse000487 1 H46 H39 BMRB bmse000487 1 H23 H40 BMRB bmse000487 1 H24 H41 BMRB bmse000487 1 H47 H42 BMRB bmse000487 1 H48 H43 BMRB bmse000487 1 H21 H44 BMRB bmse000487 1 H22 H45 BMRB bmse000487 1 H49 H46 BMRB bmse000487 1 H50 H47 BMRB bmse000487 1 H20 H48 BMRB bmse000487 1 H18 H49 BMRB bmse000487 1 H19 H50 BMRB bmse000487 1 H51 H51 BMRB bmse000487 1 O17 O17 ALATIS bmse000487 1 C9 C9 ALATIS bmse000487 1 C8 C8 ALATIS bmse000487 1 C10 C10 ALATIS bmse000487 1 C7 C7 ALATIS bmse000487 1 C11 C11 ALATIS bmse000487 1 C6 C6 ALATIS bmse000487 1 C12 C12 ALATIS bmse000487 1 C5 C5 ALATIS bmse000487 1 C13 C13 ALATIS bmse000487 1 C4 C4 ALATIS bmse000487 1 C14 C14 ALATIS bmse000487 1 C3 C3 ALATIS bmse000487 1 C15 C15 ALATIS bmse000487 1 C2 C2 ALATIS bmse000487 1 C16 C16 ALATIS bmse000487 1 C1 C1 ALATIS bmse000487 1 H35 H35 ALATIS bmse000487 1 H36 H36 ALATIS bmse000487 1 H33 H33 ALATIS bmse000487 1 H34 H34 ALATIS bmse000487 1 H37 H37 ALATIS bmse000487 1 H38 H38 ALATIS bmse000487 1 H31 H31 ALATIS bmse000487 1 H32 H32 ALATIS bmse000487 1 H39 H39 ALATIS bmse000487 1 H40 H40 ALATIS bmse000487 1 H29 H29 ALATIS bmse000487 1 H30 H30 ALATIS bmse000487 1 H41 H41 ALATIS bmse000487 1 H42 H42 ALATIS bmse000487 1 H27 H27 ALATIS bmse000487 1 H28 H28 ALATIS bmse000487 1 H43 H43 ALATIS bmse000487 1 H44 H44 ALATIS bmse000487 1 H25 H25 ALATIS bmse000487 1 H26 H26 ALATIS bmse000487 1 H45 H45 ALATIS bmse000487 1 H46 H46 ALATIS bmse000487 1 H23 H23 ALATIS bmse000487 1 H24 H24 ALATIS bmse000487 1 H47 H47 ALATIS bmse000487 1 H48 H48 ALATIS bmse000487 1 H21 H21 ALATIS bmse000487 1 H22 H22 ALATIS bmse000487 1 H49 H49 ALATIS bmse000487 1 H50 H50 ALATIS bmse000487 1 H20 H20 ALATIS bmse000487 1 H18 H18 ALATIS bmse000487 1 H19 H19 ALATIS bmse000487 1 H51 H51 ALATIS bmse000487 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 O17 C16 bmse000487 1 2 covalent SING O17 H51 bmse000487 1 3 covalent SING C9 C8 bmse000487 1 4 covalent SING C9 C10 bmse000487 1 5 covalent SING C9 H35 bmse000487 1 6 covalent SING C9 H36 bmse000487 1 7 covalent SING C8 C7 bmse000487 1 8 covalent SING C8 H33 bmse000487 1 9 covalent SING C8 H34 bmse000487 1 10 covalent SING C10 C11 bmse000487 1 11 covalent SING C10 H37 bmse000487 1 12 covalent SING C10 H38 bmse000487 1 13 covalent SING C7 C6 bmse000487 1 14 covalent SING C7 H31 bmse000487 1 15 covalent SING C7 H32 bmse000487 1 16 covalent SING C11 C12 bmse000487 1 17 covalent SING C11 H39 bmse000487 1 18 covalent SING C11 H40 bmse000487 1 19 covalent SING C6 C5 bmse000487 1 20 covalent SING C6 H29 bmse000487 1 21 covalent SING C6 H30 bmse000487 1 22 covalent SING C12 C13 bmse000487 1 23 covalent SING C12 H41 bmse000487 1 24 covalent SING C12 H42 bmse000487 1 25 covalent SING C5 C4 bmse000487 1 26 covalent SING C5 H27 bmse000487 1 27 covalent SING C5 H28 bmse000487 1 28 covalent SING C13 C14 bmse000487 1 29 covalent SING C13 H43 bmse000487 1 30 covalent SING C13 H44 bmse000487 1 31 covalent SING C4 C3 bmse000487 1 32 covalent SING C4 H25 bmse000487 1 33 covalent SING C4 H26 bmse000487 1 34 covalent SING C14 C15 bmse000487 1 35 covalent SING C14 H45 bmse000487 1 36 covalent SING C14 H46 bmse000487 1 37 covalent SING C3 C2 bmse000487 1 38 covalent SING C3 H23 bmse000487 1 39 covalent SING C3 H24 bmse000487 1 40 covalent SING C15 C16 bmse000487 1 41 covalent SING C15 H47 bmse000487 1 42 covalent SING C15 H48 bmse000487 1 43 covalent SING C2 C1 bmse000487 1 44 covalent SING C2 H21 bmse000487 1 45 covalent SING C2 H22 bmse000487 1 46 covalent SING C16 H49 bmse000487 1 47 covalent SING C16 H50 bmse000487 1 48 covalent SING C1 H20 bmse000487 1 49 covalent SING C1 H18 bmse000487 1 50 covalent SING C1 H19 bmse000487 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 85165271 sid 1-Hexadecanol 'matching entry' bmse000487 1 no PubChem 2682 cid 1-Hexadecanol 'matching entry' bmse000487 1 no PubChem 588000 sid 1-Hexadecanol 'matching entry' bmse000487 1 no PubChem 198361 sid 1-Hexadecanol 'matching entry' bmse000487 1 no PubChem 48418721 sid 1-Hexadecanol 'matching entry' bmse000487 1 no PubChem 36537063 sid 1-Hexadecanol 'matching entry' bmse000487 1 no PubChem 39226679 sid 1-Hexadecanol 'matching entry' bmse000487 1 no PubChem 24701363 sid 1-Hexadecanol 'matching entry' bmse000487 1 no PubChem 8145000 sid 1-Hexadecanol 'matching entry' bmse000487 1 no PubChem 7847167 sid 1-Hexadecanol 'matching entry' bmse000487 1 no PubChem 5658893 sid 1-Hexadecanol 'matching entry' bmse000487 1 no PubChem 4081 sid 1-Hexadecanol 'matching entry' bmse000487 1 no PubChem 10520378 sid 1-Hexadecanol 'matching entry' bmse000487 1 no PubChem 24855657 sid 1-Hexadecanol 'matching entry' bmse000487 1 no PubChem 70568 sid 1-Hexadecanol 'matching entry' bmse000487 1 no 'CAS Registry' 36653-82-4 'registry number' 1-Hexadecanol 'matching entry' bmse000487 1 no 'CAS Registry' 67762-30-5 'registry number' 1-Hexadecanol 'matching entry' bmse000487 1 no 'CAS Registry' 36311-34-9 'registry number' 1-Hexadecanol 'matching entry' bmse000487 1 no Sigma-Aldrich 258741_ALDRICH ? 1-Hexadecanol 'matching entry' bmse000487 1 no ChEBI CHEBI:16125 ? 1-Hexadecanol 'matching entry' bmse000487 1 no 'EPA DSSTox' 28325 ? 1-Hexadecanol 'matching entry' bmse000487 1 no LipidMAPS LMFA05000061 ? 1-Hexadecanol 'matching entry' bmse000487 1 no ChemIDplus 036311349 ? 1-Hexadecanol 'matching entry' bmse000487 1 no ChemSpider 11444758 ? 1-Hexadecanol 'matching entry' bmse000487 1 no EINECS 252-964-9 ? 1-Hexadecanol 'matching entry' bmse000487 1 no NMRShiftDB 10008807 ? 1-Hexadecanol 'matching entry' bmse000487 1 no KEGG D00099 'compound ID' 1-Hexadecanol 'matching entry' bmse000487 1 no ChemDB 3965946 ? 1-Hexadecanol 'matching entry' bmse000487 1 no DTP/NCI 4194 ? 1-Hexadecanol 'matching entry' bmse000487 1 no 'NIST Chemistry WebBook' 3499762760 ? 1-Hexadecanol 'matching entry' bmse000487 1 yes MMCD cq_00560 ? 1-Hexadecanol 'matching entry' bmse000487 1 yes MDL MFCD00004760 ? 1-Hexadecanol 'matching entry' bmse000487 1 no PDB PL3 'Chemical Component' 1-Hexadecanol 'matching entry' bmse000487 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 bmse000487 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000487 _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 1-Hexadecanol 'natural abundance' 1 $1-Hexadecanol Solute Saturated 1 Sigma 1-Hexadecanol n/a bmse000487 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000487 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000487 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 bmse000487 _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 bmse000487 1 temperature 298 K bmse000487 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000487 _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' bmse000487 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000487 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000487 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000487 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000487 2 Processing bmse000487 2 'Data analysis' bmse000487 2 'Peak picking' bmse000487 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000487 _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' bmse000487 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000487 3 'Peak picking' bmse000487 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000487 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000487 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000487 4 'Peak picking' bmse000487 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 bmse000487 _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 bmse000487 _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 bmse000487 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000487 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000487 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000487 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000487 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000487 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000487 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000487 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' bmse000487 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000487 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000487 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000487 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000487 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000487 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000487 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000487 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000487 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000487 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000487 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000487 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000487 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000487 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000487 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000487 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 bmse000487 _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 bmse000487 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000487 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 bmse000487 _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 bmse000487 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000487 1 3 '1D 13C' 1 $sample_1 bmse000487 1 4 '1D DEPT90' 1 $sample_1 bmse000487 1 5 '1D DEPT135' 1 $sample_1 bmse000487 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000487 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000487 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000487 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 bmse000487 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.Val_err _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C9 C 13 32.395 4 C2 bmse000487 1 2 1 1 1 C8 C 13 30.155 4 C3 bmse000487 1 3 1 1 1 C10 C 13 29.905 4 C4 bmse000487 1 4 1 1 1 C7 C 13 29.829 4 C5 bmse000487 1 5 1 1 1 C11 C 13 32.395 4 C6 bmse000487 1 6 1 1 1 C6 C 13 30.155 4 C7 bmse000487 1 7 1 1 1 C12 C 13 29.905 4 C8 bmse000487 1 8 1 1 1 C5 C 13 29.829 4 C9 bmse000487 1 9 1 1 1 C13 C 13 32.395 4 C10 bmse000487 1 10 1 1 1 C4 C 13 30.155 4 C11 bmse000487 1 11 1 1 1 C14 C 13 26.208 1 C12 bmse000487 1 12 1 1 1 C3 C 13 29.905 4 C13 bmse000487 1 13 1 1 1 C15 C 13 33.280 1 C14 bmse000487 1 14 1 1 1 C2 C 13 23.161 1 C15 bmse000487 1 15 1 1 1 C16 C 13 63.562 1 C16 bmse000487 1 16 1 1 1 C1 C 13 14.586 1 C17 bmse000487 1 17 1 1 1 H35 H 1 1.253 4 H18 bmse000487 1 18 1 1 1 H36 H 1 1.253 4 H19 bmse000487 1 19 1 1 1 H33 H 1 1.253 4 H20 bmse000487 1 20 1 1 1 H34 H 1 1.253 4 H21 bmse000487 1 21 1 1 1 H37 H 1 1.253 4 H22 bmse000487 1 22 1 1 1 H38 H 1 1.253 4 H23 bmse000487 1 23 1 1 1 H31 H 1 1.253 4 H24 bmse000487 1 24 1 1 1 H32 H 1 1.253 4 H25 bmse000487 1 25 1 1 1 H39 H 1 1.253 4 H26 bmse000487 1 26 1 1 1 H40 H 1 1.253 4 H27 bmse000487 1 27 1 1 1 H29 H 1 1.253 4 H28 bmse000487 1 28 1 1 1 H30 H 1 1.253 4 H29 bmse000487 1 29 1 1 1 H41 H 1 1.253 4 H30 bmse000487 1 30 1 1 1 H42 H 1 1.253 4 H31 bmse000487 1 31 1 1 1 H27 H 1 1.253 4 H32 bmse000487 1 32 1 1 1 H28 H 1 1.253 4 H33 bmse000487 1 33 1 1 1 H43 H 1 1.253 4 H34 bmse000487 1 34 1 1 1 H44 H 1 1.253 4 H35 bmse000487 1 35 1 1 1 H25 H 1 1.253 4 H36 bmse000487 1 36 1 1 1 H26 H 1 1.253 4 H37 bmse000487 1 37 1 1 1 H45 H 1 1.253 4 H38 bmse000487 1 38 1 1 1 H46 H 1 1.253 4 H39 bmse000487 1 39 1 1 1 H23 H 1 1.253 4 H40 bmse000487 1 40 1 1 1 H24 H 1 1.253 4 H41 bmse000487 1 41 1 1 1 H47 H 1 1.563 1 H42 bmse000487 1 42 1 1 1 H48 H 1 1.563 1 H43 bmse000487 1 43 1 1 1 H21 H 1 1.253 4 H44 bmse000487 1 44 1 1 1 H22 H 1 1.253 4 H45 bmse000487 1 45 1 1 1 H49 H 1 3.635 1 H46 bmse000487 1 46 1 1 1 H50 H 1 3.635 1 H47 bmse000487 1 47 1 1 1 H20 H 1 0.877 1 H48 bmse000487 1 48 1 1 1 H18 H 1 0.877 1 H49 bmse000487 1 49 1 1 1 H19 H 1 0.877 1 H50 bmse000487 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 bmse000487 1 1 2 bmse000487 1 1 3 bmse000487 1 1 4 bmse000487 1 1 5 bmse000487 1 1 6 bmse000487 1 1 7 bmse000487 1 1 8 bmse000487 1 1 9 bmse000487 1 1 10 bmse000487 1 1 12 bmse000487 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 bmse000487 _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 bmse000487 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 bmse000487 1 4 $software_4 bmse000487 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000487 1 2 bmse000487 1 3 bmse000487 1 4 bmse000487 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 bmse000487 1 2 2 integration bmse000487 1 3 29 integration bmse000487 1 4 3 integration bmse000487 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 3.638 m bmse000487 1 2 1 1.566 qn bmse000487 1 3 1 1.256 m bmse000487 1 4 1 0.880 t bmse000487 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 3.638 1 1 1 H49 bmse000487 1 1 1 3.638 1 1 1 H50 bmse000487 1 2 1 1.566 1 1 1 H47 bmse000487 1 2 1 1.566 1 1 1 H48 bmse000487 1 3 1 1.256 1 1 1 H35 bmse000487 1 3 1 1.256 1 1 1 H36 bmse000487 1 3 1 1.256 1 1 1 H33 bmse000487 1 3 1 1.256 1 1 1 H34 bmse000487 1 3 1 1.256 1 1 1 H37 bmse000487 1 3 1 1.256 1 1 1 H38 bmse000487 1 3 1 1.256 1 1 1 H31 bmse000487 1 3 1 1.256 1 1 1 H32 bmse000487 1 3 1 1.256 1 1 1 H39 bmse000487 1 3 1 1.256 1 1 1 H40 bmse000487 1 3 1 1.256 1 1 1 H29 bmse000487 1 3 1 1.256 1 1 1 H30 bmse000487 1 3 1 1.256 1 1 1 H41 bmse000487 1 3 1 1.256 1 1 1 H42 bmse000487 1 3 1 1.256 1 1 1 H27 bmse000487 1 3 1 1.256 1 1 1 H28 bmse000487 1 3 1 1.256 1 1 1 H43 bmse000487 1 3 1 1.256 1 1 1 H44 bmse000487 1 3 1 1.256 1 1 1 H25 bmse000487 1 3 1 1.256 1 1 1 H26 bmse000487 1 3 1 1.256 1 1 1 H45 bmse000487 1 3 1 1.256 1 1 1 H46 bmse000487 1 3 1 1.256 1 1 1 H23 bmse000487 1 3 1 1.256 1 1 1 H24 bmse000487 1 3 1 1.256 1 1 1 H21 bmse000487 1 3 1 1.256 1 1 1 H22 bmse000487 1 4 1 0.880 1 1 1 H20 bmse000487 1 4 1 0.880 1 1 1 H18 bmse000487 1 4 1 0.880 1 1 1 H19 bmse000487 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000487 1 2 bmse000487 1 3 bmse000487 1 4 bmse000487 1 5 bmse000487 1 6 bmse000487 1 7 bmse000487 1 8 bmse000487 1 9 bmse000487 1 10 bmse000487 1 11 bmse000487 1 12 bmse000487 1 13 bmse000487 1 14 bmse000487 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 3.678 Height bmse000487 1 2 0.824 Height bmse000487 1 3 2.678 Height bmse000487 1 4 3.954 Height bmse000487 1 5 3.401 Height bmse000487 1 6 1.365 Height bmse000487 1 7 3.079 Height bmse000487 1 8 3.855 Height bmse000487 1 9 5.411 Height bmse000487 1 10 12.162 Height bmse000487 1 11 99.964 Height bmse000487 1 12 4.978 Height bmse000487 1 13 10.828 Height bmse000487 1 14 5.570 Height bmse000487 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 3.639 bmse000487 1 2 1 1.593 bmse000487 1 3 1 1.580 bmse000487 1 4 1 1.566 bmse000487 1 5 1 1.551 bmse000487 1 6 1 1.537 bmse000487 1 7 1 1.339 bmse000487 1 8 1 1.328 bmse000487 1 9 1 1.313 bmse000487 1 10 1 1.282 bmse000487 1 11 1 1.256 bmse000487 1 12 1 0.893 bmse000487 1 13 1 0.880 bmse000487 1 14 1 0.866 bmse000487 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 bmse000487 _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 bmse000487 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 bmse000487 2 4 $software_4 bmse000487 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000487 2 2 bmse000487 2 3 bmse000487 2 4 bmse000487 2 5 bmse000487 2 6 bmse000487 2 7 bmse000487 2 8 bmse000487 2 9 bmse000487 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 63.107 bmse000487 2 2 1 32.825 bmse000487 2 3 1 31.940 bmse000487 2 4 1 29.700 bmse000487 2 5 1 29.450 bmse000487 2 6 1 29.374 bmse000487 2 7 1 25.753 bmse000487 2 8 1 22.706 bmse000487 2 9 1 14.131 bmse000487 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 63.107 1 1 1 C16 bmse000487 2 2 1 32.825 1 1 1 C15 bmse000487 2 3 1 31.940 1 1 1 C9 bmse000487 2 3 1 31.940 1 1 1 C8 bmse000487 2 3 1 31.940 1 1 1 C10 bmse000487 2 3 1 31.940 1 1 1 C7 bmse000487 2 3 1 31.940 1 1 1 C11 bmse000487 2 3 1 31.940 1 1 1 C6 bmse000487 2 3 1 31.940 1 1 1 C12 bmse000487 2 3 1 31.940 1 1 1 C5 bmse000487 2 3 1 31.940 1 1 1 C13 bmse000487 2 3 1 31.940 1 1 1 C4 bmse000487 2 3 1 31.940 1 1 1 C3 bmse000487 2 4 1 29.700 1 1 1 C9 bmse000487 2 4 1 29.700 1 1 1 C8 bmse000487 2 4 1 29.700 1 1 1 C10 bmse000487 2 4 1 29.700 1 1 1 C7 bmse000487 2 4 1 29.700 1 1 1 C11 bmse000487 2 4 1 29.700 1 1 1 C6 bmse000487 2 4 1 29.700 1 1 1 C12 bmse000487 2 4 1 29.700 1 1 1 C5 bmse000487 2 4 1 29.700 1 1 1 C13 bmse000487 2 4 1 29.700 1 1 1 C4 bmse000487 2 4 1 29.700 1 1 1 C3 bmse000487 2 5 1 29.450 1 1 1 C9 bmse000487 2 5 1 29.450 1 1 1 C8 bmse000487 2 5 1 29.450 1 1 1 C10 bmse000487 2 5 1 29.450 1 1 1 C7 bmse000487 2 5 1 29.450 1 1 1 C11 bmse000487 2 5 1 29.450 1 1 1 C6 bmse000487 2 5 1 29.450 1 1 1 C12 bmse000487 2 5 1 29.450 1 1 1 C5 bmse000487 2 5 1 29.450 1 1 1 C13 bmse000487 2 5 1 29.450 1 1 1 C4 bmse000487 2 5 1 29.450 1 1 1 C3 bmse000487 2 6 1 29.374 1 1 1 C9 bmse000487 2 6 1 29.374 1 1 1 C8 bmse000487 2 6 1 29.374 1 1 1 C10 bmse000487 2 6 1 29.374 1 1 1 C7 bmse000487 2 6 1 29.374 1 1 1 C11 bmse000487 2 6 1 29.374 1 1 1 C6 bmse000487 2 6 1 29.374 1 1 1 C12 bmse000487 2 6 1 29.374 1 1 1 C5 bmse000487 2 6 1 29.374 1 1 1 C13 bmse000487 2 6 1 29.374 1 1 1 C4 bmse000487 2 6 1 29.374 1 1 1 C3 bmse000487 2 7 1 25.753 1 1 1 C14 bmse000487 2 8 1 22.706 1 1 1 C2 bmse000487 2 9 1 14.131 1 1 1 C1 bmse000487 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000487 2 2 bmse000487 2 3 bmse000487 2 4 bmse000487 2 5 bmse000487 2 6 bmse000487 2 7 bmse000487 2 8 bmse000487 2 9 bmse000487 2 10 bmse000487 2 11 bmse000487 2 12 bmse000487 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 -7.617 Height bmse000487 2 2 36.135 Height bmse000487 2 3 27.609 Height bmse000487 2 4 27.269 Height bmse000487 2 5 95.310 Height bmse000487 2 6 72.193 Height bmse000487 2 7 46.212 Height bmse000487 2 8 36.172 Height bmse000487 2 9 33.510 Height bmse000487 2 10 26.081 Height bmse000487 2 11 19.830 Height bmse000487 2 12 16.325 Height bmse000487 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 94.264 bmse000487 2 2 1 63.128 bmse000487 2 3 1 32.846 bmse000487 2 4 1 31.953 bmse000487 2 5 1 29.724 bmse000487 2 6 1 29.684 bmse000487 2 7 1 29.634 bmse000487 2 8 1 29.469 bmse000487 2 9 1 29.396 bmse000487 2 10 1 25.764 bmse000487 2 11 1 22.719 bmse000487 2 12 1 14.151 bmse000487 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 bmse000487 _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 bmse000487 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 bmse000487 3 4 $software_4 bmse000487 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000487 3 2 bmse000487 3 3 bmse000487 3 4 bmse000487 3 5 bmse000487 3 6 bmse000487 3 7 bmse000487 3 8 bmse000487 3 9 bmse000487 3 10 bmse000487 3 11 bmse000487 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 63.111 negative bmse000487 3 2 1 32.827 negative bmse000487 3 3 1 31.942 negative bmse000487 3 4 1 29.702 negative bmse000487 3 5 1 29.680 negative bmse000487 3 6 1 29.623 negative bmse000487 3 7 1 29.455 negative bmse000487 3 8 1 29.377 negative bmse000487 3 9 1 25.758 negative bmse000487 3 10 1 22.708 negative bmse000487 3 11 1 14.134 positive bmse000487 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 63.111 1 1 1 C16 bmse000487 3 2 1 32.827 1 1 1 C15 bmse000487 3 3 1 31.942 1 1 1 C9 bmse000487 3 3 1 31.942 1 1 1 C8 bmse000487 3 3 1 31.942 1 1 1 C10 bmse000487 3 3 1 31.942 1 1 1 C7 bmse000487 3 3 1 31.942 1 1 1 C11 bmse000487 3 3 1 31.942 1 1 1 C6 bmse000487 3 3 1 31.942 1 1 1 C12 bmse000487 3 3 1 31.942 1 1 1 C5 bmse000487 3 3 1 31.942 1 1 1 C13 bmse000487 3 3 1 31.942 1 1 1 C4 bmse000487 3 3 1 31.942 1 1 1 C3 bmse000487 3 4 1 29.702 1 1 1 C9 bmse000487 3 4 1 29.702 1 1 1 C8 bmse000487 3 4 1 29.702 1 1 1 C10 bmse000487 3 4 1 29.702 1 1 1 C7 bmse000487 3 4 1 29.702 1 1 1 C11 bmse000487 3 4 1 29.702 1 1 1 C6 bmse000487 3 4 1 29.702 1 1 1 C12 bmse000487 3 4 1 29.702 1 1 1 C5 bmse000487 3 4 1 29.702 1 1 1 C13 bmse000487 3 4 1 29.702 1 1 1 C4 bmse000487 3 4 1 29.702 1 1 1 C3 bmse000487 3 5 1 29.680 1 1 1 C9 bmse000487 3 5 1 29.680 1 1 1 C8 bmse000487 3 5 1 29.680 1 1 1 C10 bmse000487 3 5 1 29.680 1 1 1 C7 bmse000487 3 5 1 29.680 1 1 1 C11 bmse000487 3 5 1 29.680 1 1 1 C6 bmse000487 3 5 1 29.680 1 1 1 C12 bmse000487 3 5 1 29.680 1 1 1 C5 bmse000487 3 5 1 29.680 1 1 1 C13 bmse000487 3 5 1 29.680 1 1 1 C4 bmse000487 3 5 1 29.680 1 1 1 C3 bmse000487 3 6 1 29.623 1 1 1 C9 bmse000487 3 6 1 29.623 1 1 1 C8 bmse000487 3 6 1 29.623 1 1 1 C10 bmse000487 3 6 1 29.623 1 1 1 C7 bmse000487 3 6 1 29.623 1 1 1 C11 bmse000487 3 6 1 29.623 1 1 1 C6 bmse000487 3 6 1 29.623 1 1 1 C12 bmse000487 3 6 1 29.623 1 1 1 C5 bmse000487 3 6 1 29.623 1 1 1 C13 bmse000487 3 6 1 29.623 1 1 1 C4 bmse000487 3 6 1 29.623 1 1 1 C3 bmse000487 3 7 1 29.455 1 1 1 C9 bmse000487 3 7 1 29.455 1 1 1 C8 bmse000487 3 7 1 29.455 1 1 1 C10 bmse000487 3 7 1 29.455 1 1 1 C7 bmse000487 3 7 1 29.455 1 1 1 C11 bmse000487 3 7 1 29.455 1 1 1 C6 bmse000487 3 7 1 29.455 1 1 1 C12 bmse000487 3 7 1 29.455 1 1 1 C5 bmse000487 3 7 1 29.455 1 1 1 C13 bmse000487 3 7 1 29.455 1 1 1 C4 bmse000487 3 7 1 29.455 1 1 1 C3 bmse000487 3 8 1 29.377 1 1 1 C9 bmse000487 3 8 1 29.377 1 1 1 C8 bmse000487 3 8 1 29.377 1 1 1 C10 bmse000487 3 8 1 29.377 1 1 1 C7 bmse000487 3 8 1 29.377 1 1 1 C11 bmse000487 3 8 1 29.377 1 1 1 C6 bmse000487 3 8 1 29.377 1 1 1 C12 bmse000487 3 8 1 29.377 1 1 1 C5 bmse000487 3 8 1 29.377 1 1 1 C13 bmse000487 3 8 1 29.377 1 1 1 C4 bmse000487 3 8 1 29.377 1 1 1 C3 bmse000487 3 9 1 25.758 1 1 1 C14 bmse000487 3 10 1 22.708 1 1 1 C2 bmse000487 3 11 1 14.134 1 1 1 C1 bmse000487 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 bmse000487 _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 bmse000487 4 2 C 13 'Full C' 21367.5213675214 bmse000487 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 bmse000487 4 3 $software_3 bmse000487 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000487 4 2 bmse000487 4 3 bmse000487 4 4 bmse000487 4 5 bmse000487 4 6 bmse000487 4 7 bmse000487 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 3.635 bmse000487 4 1 2 63.206 bmse000487 4 2 1 1.554 bmse000487 4 2 2 32.661 bmse000487 4 3 1 1.258 bmse000487 4 3 2 32.023 bmse000487 4 4 1 1.257 bmse000487 4 4 2 29.375 bmse000487 4 5 1 1.344 bmse000487 4 5 2 26.007 bmse000487 4 6 1 1.284 bmse000487 4 6 2 22.697 bmse000487 4 7 1 0.881 bmse000487 4 7 2 14.055 bmse000487 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 3.635 1 1 1 H49 ? bmse000487 4 1 1 3.635 1 1 1 H50 ? bmse000487 4 1 2 63.206 1 1 1 C16 ? bmse000487 4 2 1 1.554 1 1 1 H47 ? bmse000487 4 2 1 1.554 1 1 1 H48 ? bmse000487 4 2 2 32.661 1 1 1 C15 'Long range coupling with peak(s) to c16, 12' bmse000487 4 3 1 1.258 1 1 1 H35 ? bmse000487 4 3 1 1.258 1 1 1 H36 ? bmse000487 4 3 1 1.258 1 1 1 H33 ? bmse000487 4 3 1 1.258 1 1 1 H34 ? bmse000487 4 3 1 1.258 1 1 1 H37 ? bmse000487 4 3 1 1.258 1 1 1 H38 ? bmse000487 4 3 1 1.258 1 1 1 H31 ? bmse000487 4 3 1 1.258 1 1 1 H32 ? bmse000487 4 3 1 1.258 1 1 1 H39 ? bmse000487 4 3 1 1.258 1 1 1 H40 ? bmse000487 4 3 1 1.258 1 1 1 H29 ? bmse000487 4 3 1 1.258 1 1 1 H30 ? bmse000487 4 3 1 1.258 1 1 1 H41 ? bmse000487 4 3 1 1.258 1 1 1 H42 ? bmse000487 4 3 1 1.258 1 1 1 H27 ? bmse000487 4 3 1 1.258 1 1 1 H28 ? bmse000487 4 3 1 1.258 1 1 1 H43 ? bmse000487 4 3 1 1.258 1 1 1 H44 ? bmse000487 4 3 1 1.258 1 1 1 H25 ? bmse000487 4 3 1 1.258 1 1 1 H26 ? bmse000487 4 3 1 1.258 1 1 1 H45 ? bmse000487 4 3 1 1.258 1 1 1 H46 ? bmse000487 4 3 1 1.258 1 1 1 H23 ? bmse000487 4 3 1 1.258 1 1 1 H24 ? bmse000487 4 3 1 1.258 1 1 1 H21 ? bmse000487 4 3 1 1.258 1 1 1 H22 ? bmse000487 4 3 2 32.023 1 1 1 C9 ? bmse000487 4 3 2 32.023 1 1 1 C8 ? bmse000487 4 3 2 32.023 1 1 1 C10 ? bmse000487 4 3 2 32.023 1 1 1 C7 ? bmse000487 4 3 2 32.023 1 1 1 C11 ? bmse000487 4 3 2 32.023 1 1 1 C6 ? bmse000487 4 3 2 32.023 1 1 1 C12 ? bmse000487 4 3 2 32.023 1 1 1 C5 ? bmse000487 4 3 2 32.023 1 1 1 C13 ? bmse000487 4 3 2 32.023 1 1 1 C4 ? bmse000487 4 3 2 32.023 1 1 1 C3 ? bmse000487 4 4 1 1.257 1 1 1 H35 ? bmse000487 4 4 1 1.257 1 1 1 H36 ? bmse000487 4 4 1 1.257 1 1 1 H33 ? bmse000487 4 4 1 1.257 1 1 1 H34 ? bmse000487 4 4 1 1.257 1 1 1 H37 ? bmse000487 4 4 1 1.257 1 1 1 H38 ? bmse000487 4 4 1 1.257 1 1 1 H31 ? bmse000487 4 4 1 1.257 1 1 1 H32 ? bmse000487 4 4 1 1.257 1 1 1 H39 ? bmse000487 4 4 1 1.257 1 1 1 H40 ? bmse000487 4 4 1 1.257 1 1 1 H29 ? bmse000487 4 4 1 1.257 1 1 1 H30 ? bmse000487 4 4 1 1.257 1 1 1 H41 ? bmse000487 4 4 1 1.257 1 1 1 H42 ? bmse000487 4 4 1 1.257 1 1 1 H27 ? bmse000487 4 4 1 1.257 1 1 1 H28 ? bmse000487 4 4 1 1.257 1 1 1 H43 ? bmse000487 4 4 1 1.257 1 1 1 H44 ? bmse000487 4 4 1 1.257 1 1 1 H25 ? bmse000487 4 4 1 1.257 1 1 1 H26 ? bmse000487 4 4 1 1.257 1 1 1 H45 ? bmse000487 4 4 1 1.257 1 1 1 H46 ? bmse000487 4 4 1 1.257 1 1 1 H23 ? bmse000487 4 4 1 1.257 1 1 1 H24 ? bmse000487 4 4 1 1.257 1 1 1 H21 ? bmse000487 4 4 1 1.257 1 1 1 H22 ? bmse000487 4 4 2 29.375 1 1 1 C9 ? bmse000487 4 4 2 29.375 1 1 1 C8 ? bmse000487 4 4 2 29.375 1 1 1 C10 ? bmse000487 4 4 2 29.375 1 1 1 C7 ? bmse000487 4 4 2 29.375 1 1 1 C11 ? bmse000487 4 4 2 29.375 1 1 1 C6 ? bmse000487 4 4 2 29.375 1 1 1 C12 ? bmse000487 4 4 2 29.375 1 1 1 C5 ? bmse000487 4 4 2 29.375 1 1 1 C13 ? bmse000487 4 4 2 29.375 1 1 1 C4 ? bmse000487 4 4 2 29.375 1 1 1 C3 ? bmse000487 4 5 1 1.344 1 1 1 H35 ? bmse000487 4 5 1 1.344 1 1 1 H36 ? bmse000487 4 5 1 1.344 1 1 1 H33 ? bmse000487 4 5 1 1.344 1 1 1 H34 ? bmse000487 4 5 1 1.344 1 1 1 H37 ? bmse000487 4 5 1 1.344 1 1 1 H38 ? bmse000487 4 5 1 1.344 1 1 1 H31 ? bmse000487 4 5 1 1.344 1 1 1 H32 ? bmse000487 4 5 1 1.344 1 1 1 H39 ? bmse000487 4 5 1 1.344 1 1 1 H40 ? bmse000487 4 5 1 1.344 1 1 1 H29 ? bmse000487 4 5 1 1.344 1 1 1 H30 ? bmse000487 4 5 1 1.344 1 1 1 H41 ? bmse000487 4 5 1 1.344 1 1 1 H42 ? bmse000487 4 5 1 1.344 1 1 1 H27 ? bmse000487 4 5 1 1.344 1 1 1 H28 ? bmse000487 4 5 1 1.344 1 1 1 H43 ? bmse000487 4 5 1 1.344 1 1 1 H44 ? bmse000487 4 5 1 1.344 1 1 1 H25 ? bmse000487 4 5 1 1.344 1 1 1 H26 ? bmse000487 4 5 1 1.344 1 1 1 H45 ? bmse000487 4 5 1 1.344 1 1 1 H46 ? bmse000487 4 5 1 1.344 1 1 1 H23 ? bmse000487 4 5 1 1.344 1 1 1 H24 ? bmse000487 4 5 1 1.344 1 1 1 H21 ? bmse000487 4 5 1 1.344 1 1 1 H22 ? bmse000487 4 5 2 26.007 1 1 1 C14 ? bmse000487 4 6 1 1.284 1 1 1 H35 ? bmse000487 4 6 1 1.284 1 1 1 H36 ? bmse000487 4 6 1 1.284 1 1 1 H33 ? bmse000487 4 6 1 1.284 1 1 1 H34 ? bmse000487 4 6 1 1.284 1 1 1 H37 ? bmse000487 4 6 1 1.284 1 1 1 H38 ? bmse000487 4 6 1 1.284 1 1 1 H31 ? bmse000487 4 6 1 1.284 1 1 1 H32 ? bmse000487 4 6 1 1.284 1 1 1 H39 ? bmse000487 4 6 1 1.284 1 1 1 H40 ? bmse000487 4 6 1 1.284 1 1 1 H29 ? bmse000487 4 6 1 1.284 1 1 1 H30 ? bmse000487 4 6 1 1.284 1 1 1 H41 ? bmse000487 4 6 1 1.284 1 1 1 H42 ? bmse000487 4 6 1 1.284 1 1 1 H27 ? bmse000487 4 6 1 1.284 1 1 1 H28 ? bmse000487 4 6 1 1.284 1 1 1 H43 ? bmse000487 4 6 1 1.284 1 1 1 H44 ? bmse000487 4 6 1 1.284 1 1 1 H25 ? bmse000487 4 6 1 1.284 1 1 1 H26 ? bmse000487 4 6 1 1.284 1 1 1 H45 ? bmse000487 4 6 1 1.284 1 1 1 H46 ? bmse000487 4 6 1 1.284 1 1 1 H23 ? bmse000487 4 6 1 1.284 1 1 1 H24 ? bmse000487 4 6 1 1.284 1 1 1 H21 ? bmse000487 4 6 1 1.284 1 1 1 H22 ? bmse000487 4 6 2 22.697 1 1 1 C2 ? bmse000487 4 7 1 0.881 1 1 1 H20 ? bmse000487 4 7 1 0.881 1 1 1 H18 ? bmse000487 4 7 1 0.881 1 1 1 H19 ? bmse000487 4 7 2 14.055 1 1 1 C1 'Long range coupling with peak(s) to c15' bmse000487 4 stop_ save_