data_bmse000926 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000926 _Entry.Title palmitoleic_acid _Entry.Version_type update _Entry.Submission_date 2012-02-17 _Entry.Accession_date 2012-02-17 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000926 _Entry.BMRB_internal_directory_name palmitoleic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000926 2 Mark Anderson E. bmse000926 3 John Markley L. bmse000926 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000926 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000926 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000926 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 108 bmse000926 '1H chemical shifts' 49 bmse000926 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 . . 2012-02-17 2012-02-17 original BMRB 'Original spectra from MMC' bmse000926 2 . . 2012-03-26 2012-02-17 update BMRB 'removed existing spectral peaks' bmse000926 3 . . 2012-03-26 2012-02-17 update BMRB 'Updating or adding transitions and assignments - again' bmse000926 4 . . 2012-07-24 2012-02-17 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000926 5 . . 2012-09-13 2012-02-17 update BMRB 'Added PubChem SID 144080927 to database loop' bmse000926 6 . . 2012-10-17 2012-02-17 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000926 7 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000926 8 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000926 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000926 _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. bmse000926 1 2 T. Barrett T. ? bmse000926 1 3 D. Benson D. A. bmse000926 1 4 S. Bryant S. H. bmse000926 1 5 K. Canese K. ? bmse000926 1 6 V. Chetvenin V. ? bmse000926 1 7 D. Church D. M. bmse000926 1 8 M. DiCuccio M. ? bmse000926 1 9 R. Edgar R. ? bmse000926 1 10 S. Federhen S. ? bmse000926 1 11 L. Geer L. Y. bmse000926 1 12 W. Helmberg W. ? bmse000926 1 13 Y. Kapustin Y. ? bmse000926 1 14 D. Kenton D. L. bmse000926 1 15 O. Khovayko O. ? bmse000926 1 16 D. Lipman D. J. bmse000926 1 17 T. Madden T. L. bmse000926 1 18 D. Maglott D. R. bmse000926 1 19 J. Ostell J. ? bmse000926 1 20 K. Pruitt K. D. bmse000926 1 21 G. Schuler G. D. bmse000926 1 22 L. Schriml L. M. bmse000926 1 23 E. Sequeira E. ? bmse000926 1 24 S. Sherry S. T. bmse000926 1 25 K. Sirotkin K. ? bmse000926 1 26 A. Souvorov A. ? bmse000926 1 27 G. Starchenko G. ? bmse000926 1 28 T. Suzek T. O. bmse000926 1 29 R. Tatusov R. ? bmse000926 1 30 T. Tatusova T. A. bmse000926 1 31 L. Bagner L. ? bmse000926 1 32 E. Yaschenko E. ? bmse000926 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000926 _Assembly.ID 1 _Assembly.Name Palmitoleic _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 'Palmitoleic acid' 1 $Palmitoleic-acid yes native no no bmse000926 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Palmitoleic-acid _Entity.Sf_category entity _Entity.Sf_framecode Palmitoleic-acid _Entity.Entry_ID bmse000926 _Entity.ID 1 _Entity.Name 'Palmitoleic 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 bmse000926 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 bmse000926 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Palmitoleic-acid 'not applicable' bmse000926 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 bmse000926 _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 $Palmitoleic-acid 'chemical synthesis' bmse000926 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 bmse000926 _Chem_comp.ID 1 _Chem_comp.Name 'Palmitoleic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000926 _Chem_comp.InChI_code InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C16 H30 O2' _Chem_comp.Formula_weight 254.4082 _Chem_comp.Formula_mono_iso_wt_nat 254.2245802072 _Chem_comp.Formula_mono_iso_wt_13C 270.278257612 _Chem_comp.Formula_mono_iso_wt_15N 254.2245802072 _Chem_comp.Formula_mono_iso_wt_13C_15N 270.278257612 _Chem_comp.Image_file_name bmse000926.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000926.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 'Palmitoleic acid' synonym bmse000926 1 Palmitoleate synonym bmse000926 1 'Hexadecenoic acid' synonym bmse000926 1 Zoomerate synonym bmse000926 1 'zoomaric acid' synonym bmse000926 1 '(Z)-9-Hexadecenoic acid' synonym bmse000926 1 '9-cis-Hexadecenoic acid' synonym bmse000926 1 '9-Hexadecenoic acid' synonym bmse000926 1 '9Z-hexadecenoic acid' synonym bmse000926 1 '9Z-palmitoleic acid' synonym bmse000926 1 cis-Palmitoleate synonym bmse000926 1 Oleopalmitate synonym bmse000926 1 9-Hexadecenoate synonym bmse000926 1 (Z)-9-Hexadecenoate synonym bmse000926 1 '(Z)-Hexadec-9-enoic acid' synonym bmse000926 1 'Zoomeric acid' synonym bmse000926 1 (Z)-Hexadec-9-enoate synonym bmse000926 1 '(9Z)-Hexadecenoic acid' synonym bmse000926 1 'cis-9-palmitoleic acid' synonym bmse000926 1 Hexadecenoate synonym bmse000926 1 'cis-9-hexadecenoic acid' synonym bmse000926 1 '(Z)-hexadec-9-enoic acid' synonym bmse000926 1 9-cis-Hexadecenoate synonym bmse000926 1 'cis-Delta(9)-hexadecenoic acid' synonym bmse000926 1 '(9Z)-hexadec-9-enoic acid' synonym bmse000926 1 'cis-delta-9-Hexadecenoic acid' synonym bmse000926 1 '(Z)-9-hexadecenoic acid' synonym bmse000926 1 cis-delta-9-Hexadecenoate synonym bmse000926 1 '(Z)-Palmitoleic acid' synonym bmse000926 1 'cis-9-Hexadecenoic acid' synonym bmse000926 1 'palmitolinoleic acid' synonym bmse000926 1 cis-9-Hexadecenoate synonym bmse000926 1 'Oleopalmitic acid' synonym bmse000926 1 'cis-Palmitoleic acid' synonym bmse000926 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/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- ; INCHI na na bmse000926 1 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- INCHI ALATIS 3.003 bmse000926 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 '(Z)-hexadec-9-enoic acid' PUBCHEM_IUPAC_NAME bmse000926 1 'palmitoleic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000926 1 '(Z)-hexadec-9-enoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000926 1 '(Z)-9-hexadecenoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000926 1 '(Z)-hexadec-9-enoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000926 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCC=CCCCCCCCC(=O)O bmse000926 1 isomeric CCCCCC/C=C\CCCCCCCC(=O)O bmse000926 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 -1.5000 1 bmse000926 1 O18 O 3.4030 -3.0000 2 bmse000926 1 C11 C 7.7331 -1.5000 3 bmse000926 1 C12 C 6.8671 -2.0000 4 bmse000926 1 C10 C 8.5991 -2.0000 5 bmse000926 1 C13 C 6.0010 -1.5000 6 bmse000926 1 C9 C 9.4651 -1.5000 7 bmse000926 1 C14 C 5.1350 -2.0000 8 bmse000926 1 C4 C 12.0632 1.0000 9 bmse000926 1 C5 C 12.0632 0.0000 10 bmse000926 1 C3 C 12.9292 1.5000 11 bmse000926 1 C6 C 11.1972 -0.5000 12 bmse000926 1 C8 C 10.3312 -2.0000 13 bmse000926 1 C2 C 12.9292 2.5000 14 bmse000926 1 C15 C 4.2690 -1.5000 15 bmse000926 1 C7 C 11.1972 -1.5000 16 bmse000926 1 C1 C 13.7953 3.0000 17 bmse000926 1 C16 C 3.4030 -2.0000 18 bmse000926 1 H38 H 8.1316 -1.0250 19 bmse000926 1 H39 H 7.3346 -1.0250 20 bmse000926 1 H40 H 6.4685 -2.4750 21 bmse000926 1 H41 H 7.2656 -2.4750 22 bmse000926 1 H36 H 8.2006 -2.4750 23 bmse000926 1 H37 H 8.9976 -2.4750 24 bmse000926 1 H42 H 6.3996 -1.0250 25 bmse000926 1 H43 H 5.6025 -1.0250 26 bmse000926 1 H34 H 9.8637 -1.0250 27 bmse000926 1 H35 H 9.0666 -1.0250 28 bmse000926 1 H44 H 4.7365 -2.4750 29 bmse000926 1 H45 H 5.5335 -2.4750 30 bmse000926 1 H26 H 11.8512 1.5826 31 bmse000926 1 H27 H 11.4526 0.8923 32 bmse000926 1 H28 H 12.2753 -0.5826 33 bmse000926 1 H29 H 12.6738 0.1077 34 bmse000926 1 H24 H 13.1413 0.9174 35 bmse000926 1 H25 H 13.5398 1.6077 36 bmse000926 1 H30 H 10.9851 0.0826 37 bmse000926 1 H31 H 10.5866 -0.6077 38 bmse000926 1 H33 H 10.3312 -2.6200 39 bmse000926 1 H22 H 12.7172 3.0826 40 bmse000926 1 H23 H 12.3187 2.3923 41 bmse000926 1 H46 H 4.6675 -1.0250 42 bmse000926 1 H47 H 3.8705 -1.0250 43 bmse000926 1 H32 H 11.7341 -1.8100 44 bmse000926 1 H20 H 14.1053 2.4631 45 bmse000926 1 H21 H 14.3322 3.3100 46 bmse000926 1 H19 H 13.4853 3.5369 47 bmse000926 1 H48 H 2.0000 -1.8100 48 bmse000926 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 bmse000926 1 O18 O2 BMRB bmse000926 1 C11 C3 BMRB bmse000926 1 C12 C4 BMRB bmse000926 1 C10 C5 BMRB bmse000926 1 C13 C6 BMRB bmse000926 1 C9 C7 BMRB bmse000926 1 C14 C8 BMRB bmse000926 1 C4 C9 BMRB bmse000926 1 C5 C10 BMRB bmse000926 1 C3 C11 BMRB bmse000926 1 C6 C12 BMRB bmse000926 1 C8 C13 BMRB bmse000926 1 C2 C14 BMRB bmse000926 1 C15 C15 BMRB bmse000926 1 C7 C16 BMRB bmse000926 1 C1 C17 BMRB bmse000926 1 C16 C18 BMRB bmse000926 1 H38 H19 BMRB bmse000926 1 H39 H20 BMRB bmse000926 1 H40 H21 BMRB bmse000926 1 H41 H22 BMRB bmse000926 1 H36 H23 BMRB bmse000926 1 H37 H24 BMRB bmse000926 1 H42 H25 BMRB bmse000926 1 H43 H26 BMRB bmse000926 1 H34 H27 BMRB bmse000926 1 H35 H28 BMRB bmse000926 1 H44 H29 BMRB bmse000926 1 H45 H30 BMRB bmse000926 1 H26 H31 BMRB bmse000926 1 H27 H32 BMRB bmse000926 1 H28 H33 BMRB bmse000926 1 H29 H34 BMRB bmse000926 1 H24 H35 BMRB bmse000926 1 H25 H36 BMRB bmse000926 1 H30 H37 BMRB bmse000926 1 H31 H38 BMRB bmse000926 1 H33 H39 BMRB bmse000926 1 H22 H40 BMRB bmse000926 1 H23 H41 BMRB bmse000926 1 H46 H42 BMRB bmse000926 1 H47 H43 BMRB bmse000926 1 H32 H44 BMRB bmse000926 1 H20 H45 BMRB bmse000926 1 H21 H46 BMRB bmse000926 1 H19 H47 BMRB bmse000926 1 H48 H48 BMRB bmse000926 1 O17 O17 ALATIS bmse000926 1 O18 O18 ALATIS bmse000926 1 C11 C11 ALATIS bmse000926 1 C12 C12 ALATIS bmse000926 1 C10 C10 ALATIS bmse000926 1 C13 C13 ALATIS bmse000926 1 C9 C9 ALATIS bmse000926 1 C14 C14 ALATIS bmse000926 1 C4 C4 ALATIS bmse000926 1 C5 C5 ALATIS bmse000926 1 C3 C3 ALATIS bmse000926 1 C6 C6 ALATIS bmse000926 1 C8 C8 ALATIS bmse000926 1 C2 C2 ALATIS bmse000926 1 C15 C15 ALATIS bmse000926 1 C7 C7 ALATIS bmse000926 1 C1 C1 ALATIS bmse000926 1 C16 C16 ALATIS bmse000926 1 H38 H38 ALATIS bmse000926 1 H39 H39 ALATIS bmse000926 1 H40 H40 ALATIS bmse000926 1 H41 H41 ALATIS bmse000926 1 H36 H36 ALATIS bmse000926 1 H37 H37 ALATIS bmse000926 1 H42 H42 ALATIS bmse000926 1 H43 H43 ALATIS bmse000926 1 H34 H34 ALATIS bmse000926 1 H35 H35 ALATIS bmse000926 1 H44 H44 ALATIS bmse000926 1 H45 H45 ALATIS bmse000926 1 H26 H26 ALATIS bmse000926 1 H27 H27 ALATIS bmse000926 1 H28 H28 ALATIS bmse000926 1 H29 H29 ALATIS bmse000926 1 H24 H24 ALATIS bmse000926 1 H25 H25 ALATIS bmse000926 1 H30 H30 ALATIS bmse000926 1 H31 H31 ALATIS bmse000926 1 H33 H33 ALATIS bmse000926 1 H22 H22 ALATIS bmse000926 1 H23 H23 ALATIS bmse000926 1 H46 H46 ALATIS bmse000926 1 H47 H47 ALATIS bmse000926 1 H32 H32 ALATIS bmse000926 1 H20 H20 ALATIS bmse000926 1 H21 H21 ALATIS bmse000926 1 H19 H19 ALATIS bmse000926 1 H48 H48 ALATIS bmse000926 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 bmse000926 1 2 covalent SING O17 H48 bmse000926 1 3 covalent DOUB O18 C16 bmse000926 1 4 covalent SING C11 C12 bmse000926 1 5 covalent SING C11 C10 bmse000926 1 6 covalent SING C11 H38 bmse000926 1 7 covalent SING C11 H39 bmse000926 1 8 covalent SING C12 C13 bmse000926 1 9 covalent SING C12 H40 bmse000926 1 10 covalent SING C12 H41 bmse000926 1 11 covalent SING C10 C9 bmse000926 1 12 covalent SING C10 H36 bmse000926 1 13 covalent SING C10 H37 bmse000926 1 14 covalent SING C13 C14 bmse000926 1 15 covalent SING C13 H42 bmse000926 1 16 covalent SING C13 H43 bmse000926 1 17 covalent SING C9 C8 bmse000926 1 18 covalent SING C9 H34 bmse000926 1 19 covalent SING C9 H35 bmse000926 1 20 covalent SING C14 C15 bmse000926 1 21 covalent SING C14 H44 bmse000926 1 22 covalent SING C14 H45 bmse000926 1 23 covalent SING C4 C5 bmse000926 1 24 covalent SING C4 C3 bmse000926 1 25 covalent SING C4 H26 bmse000926 1 26 covalent SING C4 H27 bmse000926 1 27 covalent SING C5 C6 bmse000926 1 28 covalent SING C5 H28 bmse000926 1 29 covalent SING C5 H29 bmse000926 1 30 covalent SING C3 C2 bmse000926 1 31 covalent SING C3 H24 bmse000926 1 32 covalent SING C3 H25 bmse000926 1 33 covalent SING C6 C7 bmse000926 1 34 covalent SING C6 H30 bmse000926 1 35 covalent SING C6 H31 bmse000926 1 36 covalent DOUB C8 C7 bmse000926 1 37 covalent SING C8 H33 bmse000926 1 38 covalent SING C2 C1 bmse000926 1 39 covalent SING C2 H22 bmse000926 1 40 covalent SING C2 H23 bmse000926 1 41 covalent SING C15 C16 bmse000926 1 42 covalent SING C15 H46 bmse000926 1 43 covalent SING C15 H47 bmse000926 1 44 covalent SING C7 H32 bmse000926 1 45 covalent SING C1 H20 bmse000926 1 46 covalent SING C1 H21 bmse000926 1 47 covalent SING C1 H19 bmse000926 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 144080927 sid 'Palmitoleic acid' 'matching entry' bmse000926 1 yes PubChem 445638 cid 'Palmitoleic acid' 'matching entry' bmse000926 1 yes CAS 373-49-9 ? 'Palmitoleic acid' 'matching entry' bmse000926 1 yes PubChem '24886954 ' sid 'Palmitoleic acid' 'matching entry' bmse000926 1 yes MMCD cq_05052 ? 'Palmitoleic acid' 'matching entry' bmse000926 1 yes 'Beilstein Registry Number' 1725389 ? 'Palmitoleic acid' 'matching entry' bmse000926 1 yes 'MDL number' MFCD00004437 ? 'Palmitoleic acid' 'matching entry' bmse000926 1 no PubChem 126524756 sid 'Palmitoleic acid' 'matching entry' bmse000926 1 no PubChem 10496549 sid 'Palmitoleic acid' 'matching entry' bmse000926 1 no PubChem '24886954 ' sid 'Palmitoleic acid' 'matching entry' bmse000926 1 no PubChem 24886954 sid 'Palmitoleic acid' 'matching entry' bmse000926 1 no PubChem 103636869 sid 'Palmitoleic acid' 'matching entry' bmse000926 1 no PubChem 10558 sid 'Palmitoleic acid' 'matching entry' bmse000926 1 no PubChem 8144299 sid 'Palmitoleic acid' 'matching entry' bmse000926 1 no PubChem 7849924 sid 'Palmitoleic acid' 'matching entry' bmse000926 1 no 'CAS Registry' 373-49-9 'registry number' 'Palmitoleic acid' 'matching entry' bmse000926 1 no Sigma-Aldrich 76169_FLUKA ? 'Palmitoleic acid' 'matching entry' bmse000926 1 no 811 HMDB03229 ? 'Palmitoleic acid' 'matching entry' bmse000926 1 no ChEBI CHEBI:28716 ? 'Palmitoleic acid' 'matching entry' bmse000926 1 no LipidMAPS LMFA01030056 ? 'Palmitoleic acid' 'matching entry' bmse000926 1 no ChEMBL CHEMBL453509 ? 'Palmitoleic acid' 'matching entry' bmse000926 1 no KEGG C08362 'compound ID' 'Palmitoleic acid' 'matching entry' bmse000926 1 no NIST 4219806927 ? 'Palmitoleic acid' 'matching entry' bmse000926 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 bmse000926 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000926 _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.Entry_ID _Sample_component.Sample_ID 1 'Palmitoleic acid' 'natural abundance' 1 $Palmitoleic-acid Solute 100 mM flula 'Palmitoleic acid' bmse000926 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000926 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000926 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 bmse000926 _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 bmse000926 1 temperature 298 K bmse000926 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000926 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000926 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000926 1 Processing bmse000926 1 'Data analysis' bmse000926 1 'Peak picking' bmse000926 1 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 bmse000926 _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 bmse000926 _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 bmse000926 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000926 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000926 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000926 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000926 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000926 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000926 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000926 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000926 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000926 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000926 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000926 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000926 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000926 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000926 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000926 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000926 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000926 1 3 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000926 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000926 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000926 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000926 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000926 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000926 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000926 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000926 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000926 1 6 02.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000926 1 7 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000926 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000926 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000926 1 7 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000926 1 8 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000926 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000926 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000926 1 9 9 text/directory nmr/set01/ 'NMR experiment directory' bmse000926 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000926 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000926 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 bmse000926 _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 bmse000926 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000926 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 bmse000926 _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 bmse000926 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000926 1 3 '1D 13C' 1 $sample_1 bmse000926 1 4 '1D DEPT90' 1 $sample_1 bmse000926 1 5 '1D DEPT135' 1 $sample_1 bmse000926 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000926 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000926 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000926 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000926 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000926 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C11 C 13 31.790 4 C3 bmse000926 1 2 1 1 1 C11 C 13 29.738 4 C3 bmse000926 1 3 1 1 1 C11 C 13 29.675 4 C3 bmse000926 1 4 1 1 1 C11 C 13 29.147 4 C3 bmse000926 1 5 1 1 1 C11 C 13 29.067 4 C3 bmse000926 1 6 1 1 1 C11 C 13 29.030 4 C3 bmse000926 1 7 1 1 1 C11 C 13 29.000 4 C3 bmse000926 1 8 1 1 1 C11 C 13 27.223 4 C3 bmse000926 1 9 1 1 1 C11 C 13 27.152 4 C3 bmse000926 1 10 1 1 1 C11 C 13 22.672 4 C3 bmse000926 1 11 1 1 1 C12 C 13 31.790 4 C4 bmse000926 1 12 1 1 1 C12 C 13 29.738 4 C4 bmse000926 1 13 1 1 1 C12 C 13 29.675 4 C4 bmse000926 1 14 1 1 1 C12 C 13 29.147 4 C4 bmse000926 1 15 1 1 1 C12 C 13 29.067 4 C4 bmse000926 1 16 1 1 1 C12 C 13 29.030 4 C4 bmse000926 1 17 1 1 1 C12 C 13 29.000 4 C4 bmse000926 1 18 1 1 1 C12 C 13 27.223 4 C4 bmse000926 1 19 1 1 1 C12 C 13 27.152 4 C4 bmse000926 1 20 1 1 1 C12 C 13 22.672 4 C4 bmse000926 1 21 1 1 1 C10 C 13 31.790 4 C5 bmse000926 1 22 1 1 1 C10 C 13 29.738 4 C5 bmse000926 1 23 1 1 1 C10 C 13 29.675 4 C5 bmse000926 1 24 1 1 1 C10 C 13 29.147 4 C5 bmse000926 1 25 1 1 1 C10 C 13 29.067 4 C5 bmse000926 1 26 1 1 1 C10 C 13 29.030 4 C5 bmse000926 1 27 1 1 1 C10 C 13 29.000 4 C5 bmse000926 1 28 1 1 1 C10 C 13 27.223 4 C5 bmse000926 1 29 1 1 1 C10 C 13 27.152 4 C5 bmse000926 1 30 1 1 1 C10 C 13 22.672 4 C5 bmse000926 1 31 1 1 1 C13 C 13 31.790 4 C6 bmse000926 1 32 1 1 1 C13 C 13 29.738 4 C6 bmse000926 1 33 1 1 1 C13 C 13 29.675 4 C6 bmse000926 1 34 1 1 1 C13 C 13 29.147 4 C6 bmse000926 1 35 1 1 1 C13 C 13 29.067 4 C6 bmse000926 1 36 1 1 1 C13 C 13 29.030 4 C6 bmse000926 1 37 1 1 1 C13 C 13 29.000 4 C6 bmse000926 1 38 1 1 1 C13 C 13 27.223 4 C6 bmse000926 1 39 1 1 1 C13 C 13 27.152 4 C6 bmse000926 1 40 1 1 1 C13 C 13 22.672 4 C6 bmse000926 1 41 1 1 1 C9 C 13 31.790 4 C7 bmse000926 1 42 1 1 1 C9 C 13 29.738 4 C7 bmse000926 1 43 1 1 1 C9 C 13 29.675 4 C7 bmse000926 1 44 1 1 1 C9 C 13 29.147 4 C7 bmse000926 1 45 1 1 1 C9 C 13 29.067 4 C7 bmse000926 1 46 1 1 1 C9 C 13 29.030 4 C7 bmse000926 1 47 1 1 1 C9 C 13 29.000 4 C7 bmse000926 1 48 1 1 1 C9 C 13 27.223 4 C7 bmse000926 1 49 1 1 1 C9 C 13 27.152 4 C7 bmse000926 1 50 1 1 1 C9 C 13 22.672 4 C7 bmse000926 1 51 1 1 1 C14 C 13 24.65 1 C8 bmse000926 1 52 1 1 1 C4 C 13 31.790 4 C9 bmse000926 1 53 1 1 1 C4 C 13 29.738 4 C9 bmse000926 1 54 1 1 1 C4 C 13 29.675 4 C9 bmse000926 1 55 1 1 1 C4 C 13 29.147 4 C9 bmse000926 1 56 1 1 1 C4 C 13 29.067 4 C9 bmse000926 1 57 1 1 1 C4 C 13 29.030 4 C9 bmse000926 1 58 1 1 1 C4 C 13 29.000 4 C9 bmse000926 1 59 1 1 1 C4 C 13 27.223 4 C9 bmse000926 1 60 1 1 1 C4 C 13 27.152 4 C9 bmse000926 1 61 1 1 1 C4 C 13 22.672 4 C9 bmse000926 1 62 1 1 1 C5 C 13 31.790 4 C10 bmse000926 1 63 1 1 1 C5 C 13 29.738 4 C10 bmse000926 1 64 1 1 1 C5 C 13 29.675 4 C10 bmse000926 1 65 1 1 1 C5 C 13 29.147 4 C10 bmse000926 1 66 1 1 1 C5 C 13 29.067 4 C10 bmse000926 1 67 1 1 1 C5 C 13 29.030 4 C10 bmse000926 1 68 1 1 1 C5 C 13 29.000 4 C10 bmse000926 1 69 1 1 1 C5 C 13 27.223 4 C10 bmse000926 1 70 1 1 1 C5 C 13 27.152 4 C10 bmse000926 1 71 1 1 1 C5 C 13 22.672 4 C10 bmse000926 1 72 1 1 1 C3 C 13 31.790 4 C11 bmse000926 1 73 1 1 1 C3 C 13 29.738 4 C11 bmse000926 1 74 1 1 1 C3 C 13 29.675 4 C11 bmse000926 1 75 1 1 1 C3 C 13 29.147 4 C11 bmse000926 1 76 1 1 1 C3 C 13 29.067 4 C11 bmse000926 1 77 1 1 1 C3 C 13 29.030 4 C11 bmse000926 1 78 1 1 1 C3 C 13 29.000 4 C11 bmse000926 1 79 1 1 1 C3 C 13 27.223 4 C11 bmse000926 1 80 1 1 1 C3 C 13 27.152 4 C11 bmse000926 1 81 1 1 1 C3 C 13 22.672 4 C11 bmse000926 1 82 1 1 1 C6 C 13 31.790 4 C12 bmse000926 1 83 1 1 1 C6 C 13 29.738 4 C12 bmse000926 1 84 1 1 1 C6 C 13 29.675 4 C12 bmse000926 1 85 1 1 1 C6 C 13 29.147 4 C12 bmse000926 1 86 1 1 1 C6 C 13 29.067 4 C12 bmse000926 1 87 1 1 1 C6 C 13 29.030 4 C12 bmse000926 1 88 1 1 1 C6 C 13 29.000 4 C12 bmse000926 1 89 1 1 1 C6 C 13 27.223 4 C12 bmse000926 1 90 1 1 1 C6 C 13 27.152 4 C12 bmse000926 1 91 1 1 1 C6 C 13 22.672 4 C12 bmse000926 1 92 1 1 1 C8 C 13 130.022 4 C13 bmse000926 1 93 1 1 1 C8 C 13 129.730 4 C13 bmse000926 1 94 1 1 1 C2 C 13 31.790 4 C14 bmse000926 1 95 1 1 1 C2 C 13 29.738 4 C14 bmse000926 1 96 1 1 1 C2 C 13 29.675 4 C14 bmse000926 1 97 1 1 1 C2 C 13 29.147 4 C14 bmse000926 1 98 1 1 1 C2 C 13 29.067 4 C14 bmse000926 1 99 1 1 1 C2 C 13 29.030 4 C14 bmse000926 1 100 1 1 1 C2 C 13 29.000 4 C14 bmse000926 1 101 1 1 1 C2 C 13 27.223 4 C14 bmse000926 1 102 1 1 1 C2 C 13 27.152 4 C14 bmse000926 1 103 1 1 1 C2 C 13 22.672 4 C14 bmse000926 1 104 1 1 1 C15 C 13 34.05 1 C15 bmse000926 1 105 1 1 1 C7 C 13 130.022 4 C16 bmse000926 1 106 1 1 1 C7 C 13 129.730 4 C16 bmse000926 1 107 1 1 1 C1 C 13 14.13 1 C17 bmse000926 1 108 1 1 1 C16 C 13 180.21 1 C18 bmse000926 1 109 1 1 1 H38 H 1 2.012 4 H19 bmse000926 1 110 1 1 1 H38 H 1 1.310 4 H19 bmse000926 1 111 1 1 1 H39 H 1 2.012 4 H20 bmse000926 1 112 1 1 1 H39 H 1 1.310 4 H20 bmse000926 1 113 1 1 1 H40 H 1 2.012 4 H21 bmse000926 1 114 1 1 1 H40 H 1 1.310 4 H21 bmse000926 1 115 1 1 1 H41 H 1 2.012 4 H22 bmse000926 1 116 1 1 1 H41 H 1 1.310 4 H22 bmse000926 1 117 1 1 1 H36 H 1 2.012 4 H23 bmse000926 1 118 1 1 1 H36 H 1 1.310 4 H23 bmse000926 1 119 1 1 1 H37 H 1 2.012 4 H24 bmse000926 1 120 1 1 1 H37 H 1 1.310 4 H24 bmse000926 1 121 1 1 1 H42 H 1 2.012 4 H25 bmse000926 1 122 1 1 1 H42 H 1 1.310 4 H25 bmse000926 1 123 1 1 1 H43 H 1 2.012 4 H26 bmse000926 1 124 1 1 1 H43 H 1 1.310 4 H26 bmse000926 1 125 1 1 1 H34 H 1 2.012 4 H27 bmse000926 1 126 1 1 1 H34 H 1 1.310 4 H27 bmse000926 1 127 1 1 1 H35 H 1 2.012 4 H28 bmse000926 1 128 1 1 1 H35 H 1 1.310 4 H28 bmse000926 1 129 1 1 1 H44 H 1 1.634 1 H29 bmse000926 1 130 1 1 1 H45 H 1 1.634 1 H30 bmse000926 1 131 1 1 1 H26 H 1 2.012 4 H31 bmse000926 1 132 1 1 1 H26 H 1 1.310 4 H31 bmse000926 1 133 1 1 1 H27 H 1 2.012 4 H32 bmse000926 1 134 1 1 1 H27 H 1 1.310 4 H32 bmse000926 1 135 1 1 1 H28 H 1 2.012 4 H33 bmse000926 1 136 1 1 1 H28 H 1 1.310 4 H33 bmse000926 1 137 1 1 1 H29 H 1 2.012 4 H34 bmse000926 1 138 1 1 1 H29 H 1 1.310 4 H34 bmse000926 1 139 1 1 1 H24 H 1 2.012 4 H35 bmse000926 1 140 1 1 1 H24 H 1 1.310 4 H35 bmse000926 1 141 1 1 1 H25 H 1 2.012 4 H36 bmse000926 1 142 1 1 1 H25 H 1 1.310 4 H36 bmse000926 1 143 1 1 1 H30 H 1 2.012 4 H37 bmse000926 1 144 1 1 1 H30 H 1 1.310 4 H37 bmse000926 1 145 1 1 1 H31 H 1 2.012 4 H38 bmse000926 1 146 1 1 1 H31 H 1 1.310 4 H38 bmse000926 1 147 1 1 1 H33 H 1 5.347 4 H39 bmse000926 1 148 1 1 1 H22 H 1 2.012 4 H40 bmse000926 1 149 1 1 1 H22 H 1 1.310 4 H40 bmse000926 1 150 1 1 1 H23 H 1 2.012 4 H41 bmse000926 1 151 1 1 1 H23 H 1 1.310 4 H41 bmse000926 1 152 1 1 1 H46 H 1 2.350 1 H42 bmse000926 1 153 1 1 1 H47 H 1 2.350 1 H43 bmse000926 1 154 1 1 1 H32 H 1 5.347 4 H44 bmse000926 1 155 1 1 1 H20 H 1 0.884 1 H45 bmse000926 1 156 1 1 1 H21 H 1 0.884 1 H46 bmse000926 1 157 1 1 1 H19 H 1 0.884 1 H47 bmse000926 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 bmse000926 1 1 11 bmse000926 1 1 21 bmse000926 1 1 31 bmse000926 1 1 41 bmse000926 1 1 52 bmse000926 1 1 62 bmse000926 1 1 72 bmse000926 1 1 82 bmse000926 1 1 94 bmse000926 1 2 2 bmse000926 1 2 12 bmse000926 1 2 22 bmse000926 1 2 32 bmse000926 1 2 42 bmse000926 1 2 53 bmse000926 1 2 63 bmse000926 1 2 73 bmse000926 1 2 83 bmse000926 1 2 95 bmse000926 1 3 3 bmse000926 1 3 13 bmse000926 1 3 23 bmse000926 1 3 33 bmse000926 1 3 43 bmse000926 1 3 54 bmse000926 1 3 64 bmse000926 1 3 74 bmse000926 1 3 84 bmse000926 1 3 96 bmse000926 1 4 4 bmse000926 1 4 14 bmse000926 1 4 24 bmse000926 1 4 34 bmse000926 1 4 44 bmse000926 1 4 55 bmse000926 1 4 65 bmse000926 1 4 75 bmse000926 1 4 85 bmse000926 1 4 97 bmse000926 1 5 5 bmse000926 1 5 15 bmse000926 1 5 25 bmse000926 1 5 35 bmse000926 1 5 45 bmse000926 1 5 56 bmse000926 1 5 66 bmse000926 1 5 76 bmse000926 1 5 86 bmse000926 1 5 98 bmse000926 1 6 6 bmse000926 1 6 16 bmse000926 1 6 26 bmse000926 1 6 36 bmse000926 1 6 46 bmse000926 1 6 57 bmse000926 1 6 67 bmse000926 1 6 77 bmse000926 1 6 87 bmse000926 1 6 99 bmse000926 1 7 7 bmse000926 1 7 17 bmse000926 1 7 27 bmse000926 1 7 37 bmse000926 1 7 47 bmse000926 1 7 58 bmse000926 1 7 68 bmse000926 1 7 78 bmse000926 1 7 88 bmse000926 1 7 100 bmse000926 1 8 8 bmse000926 1 8 18 bmse000926 1 8 28 bmse000926 1 8 38 bmse000926 1 8 48 bmse000926 1 8 59 bmse000926 1 8 69 bmse000926 1 8 79 bmse000926 1 8 89 bmse000926 1 8 101 bmse000926 1 9 9 bmse000926 1 9 19 bmse000926 1 9 29 bmse000926 1 9 39 bmse000926 1 9 49 bmse000926 1 9 60 bmse000926 1 9 70 bmse000926 1 9 80 bmse000926 1 9 90 bmse000926 1 9 102 bmse000926 1 10 10 bmse000926 1 10 20 bmse000926 1 10 30 bmse000926 1 10 40 bmse000926 1 10 50 bmse000926 1 10 61 bmse000926 1 10 71 bmse000926 1 10 81 bmse000926 1 10 91 bmse000926 1 10 103 bmse000926 1 11 92 bmse000926 1 11 105 bmse000926 1 12 93 bmse000926 1 12 106 bmse000926 1 13 109 bmse000926 1 13 111 bmse000926 1 13 113 bmse000926 1 13 115 bmse000926 1 13 117 bmse000926 1 13 119 bmse000926 1 13 121 bmse000926 1 13 123 bmse000926 1 13 125 bmse000926 1 13 127 bmse000926 1 13 131 bmse000926 1 13 133 bmse000926 1 13 135 bmse000926 1 13 137 bmse000926 1 13 139 bmse000926 1 13 141 bmse000926 1 13 143 bmse000926 1 13 145 bmse000926 1 13 148 bmse000926 1 13 150 bmse000926 1 14 110 bmse000926 1 14 112 bmse000926 1 14 114 bmse000926 1 14 116 bmse000926 1 14 118 bmse000926 1 14 120 bmse000926 1 14 122 bmse000926 1 14 124 bmse000926 1 14 126 bmse000926 1 14 128 bmse000926 1 14 132 bmse000926 1 14 134 bmse000926 1 14 136 bmse000926 1 14 138 bmse000926 1 14 140 bmse000926 1 14 142 bmse000926 1 14 144 bmse000926 1 14 146 bmse000926 1 14 149 bmse000926 1 14 151 bmse000926 1 15 147 bmse000926 1 15 154 bmse000926 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 bmse000926 _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' 8012.82051282051 bmse000926 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000926 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000926 1 2 bmse000926 1 3 bmse000926 1 4 bmse000926 1 5 bmse000926 1 6 bmse000926 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.6 ? integration bmse000926 1 2 2 0.5 integration bmse000926 1 3 4 0.5 integration bmse000926 1 4 2 0.5 integration bmse000926 1 5 16 0.5 integration bmse000926 1 6 3 0.5 integration bmse000926 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.35 m bmse000926 1 2 1 2.35 t bmse000926 1 3 1 2.01 q bmse000926 1 4 1 1.63 qn bmse000926 1 5 1 1.31 m bmse000926 1 6 1 0.88 t bmse000926 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.35 1 1 1 1 H33 bmse000926 1 1 1 5.35 1 1 1 1 H32 bmse000926 1 2 1 2.35 1 1 1 1 H46 bmse000926 1 2 1 2.35 1 1 1 1 H47 bmse000926 1 3 1 2.01 1 1 1 1 H38 bmse000926 1 3 1 2.01 1 1 1 1 H39 bmse000926 1 3 1 2.01 1 1 1 1 H40 bmse000926 1 3 1 2.01 1 1 1 1 H41 bmse000926 1 3 1 2.01 1 1 1 1 H36 bmse000926 1 3 1 2.01 1 1 1 1 H37 bmse000926 1 3 1 2.01 1 1 1 1 H42 bmse000926 1 3 1 2.01 1 1 1 1 H43 bmse000926 1 3 1 2.01 1 1 1 1 H34 bmse000926 1 3 1 2.01 1 1 1 1 H35 bmse000926 1 3 1 2.01 1 1 1 1 H26 bmse000926 1 3 1 2.01 1 1 1 1 H27 bmse000926 1 3 1 2.01 1 1 1 1 H28 bmse000926 1 3 1 2.01 1 1 1 1 H29 bmse000926 1 3 1 2.01 1 1 1 1 H24 bmse000926 1 3 1 2.01 1 1 1 1 H25 bmse000926 1 3 1 2.01 1 1 1 1 H30 bmse000926 1 3 1 2.01 1 1 1 1 H31 bmse000926 1 3 1 2.01 1 1 1 1 H22 bmse000926 1 3 1 2.01 1 1 1 1 H23 bmse000926 1 4 1 1.63 1 1 1 1 H44 bmse000926 1 4 1 1.63 1 1 1 1 H45 bmse000926 1 5 1 1.31 1 1 1 1 H38 bmse000926 1 5 1 1.31 1 1 1 1 H39 bmse000926 1 5 1 1.31 1 1 1 1 H40 bmse000926 1 5 1 1.31 1 1 1 1 H41 bmse000926 1 5 1 1.31 1 1 1 1 H36 bmse000926 1 5 1 1.31 1 1 1 1 H37 bmse000926 1 5 1 1.31 1 1 1 1 H42 bmse000926 1 5 1 1.31 1 1 1 1 H43 bmse000926 1 5 1 1.31 1 1 1 1 H34 bmse000926 1 5 1 1.31 1 1 1 1 H35 bmse000926 1 5 1 1.31 1 1 1 1 H26 bmse000926 1 5 1 1.31 1 1 1 1 H27 bmse000926 1 5 1 1.31 1 1 1 1 H28 bmse000926 1 5 1 1.31 1 1 1 1 H29 bmse000926 1 5 1 1.31 1 1 1 1 H24 bmse000926 1 5 1 1.31 1 1 1 1 H25 bmse000926 1 5 1 1.31 1 1 1 1 H30 bmse000926 1 5 1 1.31 1 1 1 1 H31 bmse000926 1 5 1 1.31 1 1 1 1 H22 bmse000926 1 5 1 1.31 1 1 1 1 H23 bmse000926 1 6 1 0.88 1 1 1 1 H20 bmse000926 1 6 1 0.88 1 1 1 1 H21 bmse000926 1 6 1 0.88 1 1 1 1 H19 bmse000926 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000926 1 2 bmse000926 1 3 bmse000926 1 4 bmse000926 1 5 bmse000926 1 6 bmse000926 1 7 bmse000926 1 8 bmse000926 1 9 bmse000926 1 10 bmse000926 1 11 bmse000926 1 12 bmse000926 1 13 bmse000926 1 14 bmse000926 1 15 bmse000926 1 16 bmse000926 1 17 bmse000926 1 18 bmse000926 1 19 bmse000926 1 20 bmse000926 1 21 bmse000926 1 22 bmse000926 1 23 bmse000926 1 24 bmse000926 1 25 bmse000926 1 26 bmse000926 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 1.82 Height bmse000926 1 2 1.24 Height bmse000926 1 3 3.25 Height bmse000926 1 4 4.08 Height bmse000926 1 5 4.03 Height bmse000926 1 6 3.33 Height bmse000926 1 7 1.20 Height bmse000926 1 8 1.75 Height bmse000926 1 9 5.07 Height bmse000926 1 10 8.97 Height bmse000926 1 11 5.53 Height bmse000926 1 12 2.46 Height bmse000926 1 13 6.76 Height bmse000926 1 14 6.31 Height bmse000926 1 15 2.65 Height bmse000926 1 16 2.17 Height bmse000926 1 17 3.30 Height bmse000926 1 18 2.55 Height bmse000926 1 19 7.48 Height bmse000926 1 20 15.00 Height bmse000926 1 21 7.98 Height bmse000926 1 22 6.43 Height bmse000926 1 23 6.80 Height bmse000926 1 24 4.00 Height bmse000926 1 25 11.76 Height bmse000926 1 26 4.94 Height bmse000926 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.3605 bmse000926 1 2 1 5.3566 bmse000926 1 3 1 5.3526 bmse000926 1 4 1 5.3490 bmse000926 1 5 1 5.3453 bmse000926 1 6 1 5.3416 bmse000926 1 7 1 5.3377 bmse000926 1 8 1 5.3338 bmse000926 1 9 1 2.3645 bmse000926 1 10 1 2.3495 bmse000926 1 11 1 2.3343 bmse000926 1 12 1 2.0311 bmse000926 1 13 1 2.0184 bmse000926 1 14 1 2.0065 bmse000926 1 15 1 1.9931 bmse000926 1 16 1 1.6468 bmse000926 1 17 1 1.6326 bmse000926 1 18 1 1.6178 bmse000926 1 19 1 1.3286 bmse000926 1 20 1 1.3097 bmse000926 1 21 1 1.2935 bmse000926 1 22 1 1.2801 bmse000926 1 23 1 1.2728 bmse000926 1 24 1 0.8969 bmse000926 1 25 1 0.8834 bmse000926 1 26 1 0.8692 bmse000926 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 bmse000926 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000926 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000926 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000926 2 2 bmse000926 2 3 bmse000926 2 4 bmse000926 2 5 bmse000926 2 6 bmse000926 2 7 bmse000926 2 8 bmse000926 2 9 bmse000926 2 10 bmse000926 2 11 bmse000926 2 12 bmse000926 2 13 bmse000926 2 14 bmse000926 2 15 bmse000926 2 16 bmse000926 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 1 180.21 bmse000926 2 2 1 130.02 bmse000926 2 3 1 129.73 bmse000926 2 4 1 34.05 bmse000926 2 5 1 31.79 bmse000926 2 6 1 29.74 bmse000926 2 7 1 29.68 bmse000926 2 8 1 29.15 bmse000926 2 9 1 29.07 bmse000926 2 10 1 29.03 bmse000926 2 11 1 29 bmse000926 2 12 1 27.22 bmse000926 2 13 1 27.15 bmse000926 2 14 1 24.65 bmse000926 2 15 1 22.67 bmse000926 2 16 1 14.13 bmse000926 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 180.21 1 1 1 1 C16 bmse000926 2 2 1 130.02 1 1 1 1 C8 bmse000926 2 2 1 130.02 1 1 1 1 C7 bmse000926 2 3 1 129.73 1 1 1 1 C8 bmse000926 2 3 1 129.73 1 1 1 1 C7 bmse000926 2 4 1 34.05 1 1 1 1 C15 bmse000926 2 5 1 31.79 1 1 1 1 C5 bmse000926 2 5 1 31.79 1 1 1 1 C3 bmse000926 2 5 1 31.79 1 1 1 1 C6 bmse000926 2 5 1 31.79 1 1 1 1 C2 bmse000926 2 5 1 31.79 1 1 1 1 C11 bmse000926 2 5 1 31.79 1 1 1 1 C12 bmse000926 2 5 1 31.79 1 1 1 1 C10 bmse000926 2 5 1 31.79 1 1 1 1 C13 bmse000926 2 5 1 31.79 1 1 1 1 C9 bmse000926 2 5 1 31.79 1 1 1 1 C4 bmse000926 2 6 1 29.74 1 1 1 1 C5 bmse000926 2 6 1 29.74 1 1 1 1 C3 bmse000926 2 6 1 29.74 1 1 1 1 C6 bmse000926 2 6 1 29.74 1 1 1 1 C2 bmse000926 2 6 1 29.74 1 1 1 1 C11 bmse000926 2 6 1 29.74 1 1 1 1 C12 bmse000926 2 6 1 29.74 1 1 1 1 C10 bmse000926 2 6 1 29.74 1 1 1 1 C13 bmse000926 2 6 1 29.74 1 1 1 1 C9 bmse000926 2 6 1 29.74 1 1 1 1 C4 bmse000926 2 7 1 29.68 1 1 1 1 C5 bmse000926 2 7 1 29.68 1 1 1 1 C3 bmse000926 2 7 1 29.68 1 1 1 1 C6 bmse000926 2 7 1 29.68 1 1 1 1 C2 bmse000926 2 7 1 29.68 1 1 1 1 C11 bmse000926 2 7 1 29.68 1 1 1 1 C12 bmse000926 2 7 1 29.68 1 1 1 1 C10 bmse000926 2 7 1 29.68 1 1 1 1 C13 bmse000926 2 7 1 29.68 1 1 1 1 C9 bmse000926 2 7 1 29.68 1 1 1 1 C4 bmse000926 2 8 1 29.15 1 1 1 1 C5 bmse000926 2 8 1 29.15 1 1 1 1 C3 bmse000926 2 8 1 29.15 1 1 1 1 C6 bmse000926 2 8 1 29.15 1 1 1 1 C2 bmse000926 2 8 1 29.15 1 1 1 1 C11 bmse000926 2 8 1 29.15 1 1 1 1 C12 bmse000926 2 8 1 29.15 1 1 1 1 C10 bmse000926 2 8 1 29.15 1 1 1 1 C13 bmse000926 2 8 1 29.15 1 1 1 1 C9 bmse000926 2 8 1 29.15 1 1 1 1 C4 bmse000926 2 9 1 29.07 1 1 1 1 C5 bmse000926 2 9 1 29.07 1 1 1 1 C3 bmse000926 2 9 1 29.07 1 1 1 1 C6 bmse000926 2 9 1 29.07 1 1 1 1 C2 bmse000926 2 9 1 29.07 1 1 1 1 C11 bmse000926 2 9 1 29.07 1 1 1 1 C12 bmse000926 2 9 1 29.07 1 1 1 1 C10 bmse000926 2 9 1 29.07 1 1 1 1 C13 bmse000926 2 9 1 29.07 1 1 1 1 C9 bmse000926 2 9 1 29.07 1 1 1 1 C4 bmse000926 2 10 1 29.03 1 1 1 1 C5 bmse000926 2 10 1 29.03 1 1 1 1 C3 bmse000926 2 10 1 29.03 1 1 1 1 C6 bmse000926 2 10 1 29.03 1 1 1 1 C2 bmse000926 2 10 1 29.03 1 1 1 1 C11 bmse000926 2 10 1 29.03 1 1 1 1 C12 bmse000926 2 10 1 29.03 1 1 1 1 C10 bmse000926 2 10 1 29.03 1 1 1 1 C13 bmse000926 2 10 1 29.03 1 1 1 1 C9 bmse000926 2 10 1 29.03 1 1 1 1 C4 bmse000926 2 11 1 29 1 1 1 1 C5 bmse000926 2 11 1 29 1 1 1 1 C3 bmse000926 2 11 1 29 1 1 1 1 C6 bmse000926 2 11 1 29 1 1 1 1 C2 bmse000926 2 11 1 29 1 1 1 1 C11 bmse000926 2 11 1 29 1 1 1 1 C12 bmse000926 2 11 1 29 1 1 1 1 C10 bmse000926 2 11 1 29 1 1 1 1 C13 bmse000926 2 11 1 29 1 1 1 1 C9 bmse000926 2 11 1 29 1 1 1 1 C4 bmse000926 2 12 1 27.22 1 1 1 1 C5 bmse000926 2 12 1 27.22 1 1 1 1 C3 bmse000926 2 12 1 27.22 1 1 1 1 C6 bmse000926 2 12 1 27.22 1 1 1 1 C2 bmse000926 2 12 1 27.22 1 1 1 1 C11 bmse000926 2 12 1 27.22 1 1 1 1 C12 bmse000926 2 12 1 27.22 1 1 1 1 C10 bmse000926 2 12 1 27.22 1 1 1 1 C13 bmse000926 2 12 1 27.22 1 1 1 1 C9 bmse000926 2 12 1 27.22 1 1 1 1 C4 bmse000926 2 13 1 27.15 1 1 1 1 C5 bmse000926 2 13 1 27.15 1 1 1 1 C3 bmse000926 2 13 1 27.15 1 1 1 1 C6 bmse000926 2 13 1 27.15 1 1 1 1 C2 bmse000926 2 13 1 27.15 1 1 1 1 C11 bmse000926 2 13 1 27.15 1 1 1 1 C12 bmse000926 2 13 1 27.15 1 1 1 1 C10 bmse000926 2 13 1 27.15 1 1 1 1 C13 bmse000926 2 13 1 27.15 1 1 1 1 C9 bmse000926 2 13 1 27.15 1 1 1 1 C4 bmse000926 2 14 1 24.65 1 1 1 1 C14 bmse000926 2 15 1 22.67 1 1 1 1 C5 bmse000926 2 15 1 22.67 1 1 1 1 C3 bmse000926 2 15 1 22.67 1 1 1 1 C6 bmse000926 2 15 1 22.67 1 1 1 1 C2 bmse000926 2 15 1 22.67 1 1 1 1 C11 bmse000926 2 15 1 22.67 1 1 1 1 C12 bmse000926 2 15 1 22.67 1 1 1 1 C10 bmse000926 2 15 1 22.67 1 1 1 1 C13 bmse000926 2 15 1 22.67 1 1 1 1 C9 bmse000926 2 15 1 22.67 1 1 1 1 C4 bmse000926 2 16 1 14.13 1 1 1 1 C1 bmse000926 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000926 2 2 bmse000926 2 3 bmse000926 2 4 bmse000926 2 5 bmse000926 2 6 bmse000926 2 7 bmse000926 2 8 bmse000926 2 9 bmse000926 2 10 bmse000926 2 11 bmse000926 2 12 bmse000926 2 13 bmse000926 2 14 bmse000926 2 15 bmse000926 2 16 bmse000926 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 1.56 Height bmse000926 2 2 3.57 Height bmse000926 2 3 3.20 Height bmse000926 2 4 3.28 Height bmse000926 2 5 3.91 Height bmse000926 2 6 3.82 Height bmse000926 2 7 3.79 Height bmse000926 2 8 3.81 Height bmse000926 2 9 4.13 Height bmse000926 2 10 3.99 Height bmse000926 2 11 3.91 Height bmse000926 2 12 3.77 Height bmse000926 2 13 4.11 Height bmse000926 2 14 3.21 Height bmse000926 2 15 3.96 Height bmse000926 2 16 3.82 Height bmse000926 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 1 180.2065 bmse000926 2 2 1 130.0219 bmse000926 2 3 1 129.7343 bmse000926 2 4 1 34.0529 bmse000926 2 5 1 31.7903 bmse000926 2 6 1 29.7376 bmse000926 2 7 1 29.6750 bmse000926 2 8 1 29.1471 bmse000926 2 9 1 29.0665 bmse000926 2 10 1 29.0299 bmse000926 2 11 1 29.0003 bmse000926 2 12 1 27.2225 bmse000926 2 13 1 27.1518 bmse000926 2 14 1 24.6533 bmse000926 2 15 1 22.6721 bmse000926 2 16 1 14.1286 bmse000926 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000926 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000926 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000926 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000926 3 2 bmse000926 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 130.02 bmse000926 3 2 1 129.74 bmse000926 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 130.02 1 1 1 1 C8 bmse000926 3 1 1 130.02 1 1 1 1 C7 bmse000926 3 2 1 129.74 1 1 1 1 C8 bmse000926 3 2 1 129.74 1 1 1 1 C7 bmse000926 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000926 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 20161.2903225806 bmse000926 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 bmse000926 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000926 4 2 bmse000926 4 3 bmse000926 4 4 bmse000926 4 5 bmse000926 4 6 bmse000926 4 7 bmse000926 4 8 bmse000926 4 9 bmse000926 4 10 bmse000926 4 11 bmse000926 4 12 bmse000926 4 13 bmse000926 4 14 bmse000926 4 15 bmse000926 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 1 130.03 bmse000926 4 2 1 129.74 bmse000926 4 3 1 34.06 bmse000926 4 4 1 31.79 bmse000926 4 5 1 29.74 bmse000926 4 6 1 29.68 bmse000926 4 7 1 29.15 bmse000926 4 8 1 29.07 bmse000926 4 9 1 29.03 bmse000926 4 10 1 29 bmse000926 4 11 1 27.22 bmse000926 4 12 1 27.16 bmse000926 4 13 1 24.66 bmse000926 4 14 1 22.68 bmse000926 4 15 1 14.13 bmse000926 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 130.03 1 1 1 1 C8 bmse000926 4 1 1 130.03 1 1 1 1 C7 bmse000926 4 2 1 129.74 1 1 1 1 C8 bmse000926 4 2 1 129.74 1 1 1 1 C7 bmse000926 4 3 1 34.06 1 1 1 1 C15 bmse000926 4 4 1 31.79 1 1 1 1 C5 bmse000926 4 4 1 31.79 1 1 1 1 C3 bmse000926 4 4 1 31.79 1 1 1 1 C6 bmse000926 4 4 1 31.79 1 1 1 1 C2 bmse000926 4 4 1 31.79 1 1 1 1 C11 bmse000926 4 4 1 31.79 1 1 1 1 C12 bmse000926 4 4 1 31.79 1 1 1 1 C10 bmse000926 4 4 1 31.79 1 1 1 1 C13 bmse000926 4 4 1 31.79 1 1 1 1 C9 bmse000926 4 4 1 31.79 1 1 1 1 C4 bmse000926 4 5 1 29.74 1 1 1 1 C5 bmse000926 4 5 1 29.74 1 1 1 1 C3 bmse000926 4 5 1 29.74 1 1 1 1 C6 bmse000926 4 5 1 29.74 1 1 1 1 C2 bmse000926 4 5 1 29.74 1 1 1 1 C11 bmse000926 4 5 1 29.74 1 1 1 1 C12 bmse000926 4 5 1 29.74 1 1 1 1 C10 bmse000926 4 5 1 29.74 1 1 1 1 C13 bmse000926 4 5 1 29.74 1 1 1 1 C9 bmse000926 4 5 1 29.74 1 1 1 1 C4 bmse000926 4 6 1 29.68 1 1 1 1 C5 bmse000926 4 6 1 29.68 1 1 1 1 C3 bmse000926 4 6 1 29.68 1 1 1 1 C6 bmse000926 4 6 1 29.68 1 1 1 1 C2 bmse000926 4 6 1 29.68 1 1 1 1 C11 bmse000926 4 6 1 29.68 1 1 1 1 C12 bmse000926 4 6 1 29.68 1 1 1 1 C10 bmse000926 4 6 1 29.68 1 1 1 1 C13 bmse000926 4 6 1 29.68 1 1 1 1 C9 bmse000926 4 6 1 29.68 1 1 1 1 C4 bmse000926 4 7 1 29.15 1 1 1 1 C5 bmse000926 4 7 1 29.15 1 1 1 1 C3 bmse000926 4 7 1 29.15 1 1 1 1 C6 bmse000926 4 7 1 29.15 1 1 1 1 C2 bmse000926 4 7 1 29.15 1 1 1 1 C11 bmse000926 4 7 1 29.15 1 1 1 1 C12 bmse000926 4 7 1 29.15 1 1 1 1 C10 bmse000926 4 7 1 29.15 1 1 1 1 C13 bmse000926 4 7 1 29.15 1 1 1 1 C9 bmse000926 4 7 1 29.15 1 1 1 1 C4 bmse000926 4 8 1 29.07 1 1 1 1 C5 bmse000926 4 8 1 29.07 1 1 1 1 C3 bmse000926 4 8 1 29.07 1 1 1 1 C6 bmse000926 4 8 1 29.07 1 1 1 1 C2 bmse000926 4 8 1 29.07 1 1 1 1 C11 bmse000926 4 8 1 29.07 1 1 1 1 C12 bmse000926 4 8 1 29.07 1 1 1 1 C10 bmse000926 4 8 1 29.07 1 1 1 1 C13 bmse000926 4 8 1 29.07 1 1 1 1 C9 bmse000926 4 8 1 29.07 1 1 1 1 C4 bmse000926 4 9 1 29.03 1 1 1 1 C5 bmse000926 4 9 1 29.03 1 1 1 1 C3 bmse000926 4 9 1 29.03 1 1 1 1 C6 bmse000926 4 9 1 29.03 1 1 1 1 C2 bmse000926 4 9 1 29.03 1 1 1 1 C11 bmse000926 4 9 1 29.03 1 1 1 1 C12 bmse000926 4 9 1 29.03 1 1 1 1 C10 bmse000926 4 9 1 29.03 1 1 1 1 C13 bmse000926 4 9 1 29.03 1 1 1 1 C9 bmse000926 4 9 1 29.03 1 1 1 1 C4 bmse000926 4 10 1 29 1 1 1 1 C5 bmse000926 4 10 1 29 1 1 1 1 C3 bmse000926 4 10 1 29 1 1 1 1 C6 bmse000926 4 10 1 29 1 1 1 1 C2 bmse000926 4 10 1 29 1 1 1 1 C11 bmse000926 4 10 1 29 1 1 1 1 C12 bmse000926 4 10 1 29 1 1 1 1 C10 bmse000926 4 10 1 29 1 1 1 1 C13 bmse000926 4 10 1 29 1 1 1 1 C9 bmse000926 4 10 1 29 1 1 1 1 C4 bmse000926 4 11 1 27.22 1 1 1 1 C5 bmse000926 4 11 1 27.22 1 1 1 1 C3 bmse000926 4 11 1 27.22 1 1 1 1 C6 bmse000926 4 11 1 27.22 1 1 1 1 C2 bmse000926 4 11 1 27.22 1 1 1 1 C11 bmse000926 4 11 1 27.22 1 1 1 1 C12 bmse000926 4 11 1 27.22 1 1 1 1 C10 bmse000926 4 11 1 27.22 1 1 1 1 C13 bmse000926 4 11 1 27.22 1 1 1 1 C9 bmse000926 4 11 1 27.22 1 1 1 1 C4 bmse000926 4 12 1 27.16 1 1 1 1 C5 bmse000926 4 12 1 27.16 1 1 1 1 C3 bmse000926 4 12 1 27.16 1 1 1 1 C6 bmse000926 4 12 1 27.16 1 1 1 1 C2 bmse000926 4 12 1 27.16 1 1 1 1 C11 bmse000926 4 12 1 27.16 1 1 1 1 C12 bmse000926 4 12 1 27.16 1 1 1 1 C10 bmse000926 4 12 1 27.16 1 1 1 1 C13 bmse000926 4 12 1 27.16 1 1 1 1 C9 bmse000926 4 12 1 27.16 1 1 1 1 C4 bmse000926 4 13 1 24.66 1 1 1 1 C14 bmse000926 4 14 1 22.68 1 1 1 1 C5 bmse000926 4 14 1 22.68 1 1 1 1 C3 bmse000926 4 14 1 22.68 1 1 1 1 C6 bmse000926 4 14 1 22.68 1 1 1 1 C2 bmse000926 4 14 1 22.68 1 1 1 1 C11 bmse000926 4 14 1 22.68 1 1 1 1 C12 bmse000926 4 14 1 22.68 1 1 1 1 C10 bmse000926 4 14 1 22.68 1 1 1 1 C13 bmse000926 4 14 1 22.68 1 1 1 1 C9 bmse000926 4 14 1 22.68 1 1 1 1 C4 bmse000926 4 15 1 14.13 1 1 1 1 C1 bmse000926 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000926 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6666.66666666667 bmse000926 5 2 C 13 'Full C' 20819.9001010167 bmse000926 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000926 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000926 5 2 bmse000926 5 3 bmse000926 5 4 bmse000926 5 5 bmse000926 5 6 bmse000926 5 7 bmse000926 5 8 bmse000926 5 9 bmse000926 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.35 1JCH bmse000926 5 1 2 129.73 1JCH bmse000926 5 2 1 2.35 1JCH bmse000926 5 2 2 33.98 1JCH bmse000926 5 3 1 1.28 1JCH bmse000926 5 3 2 31.79 1JCH bmse000926 5 4 1 1.32 1JCH bmse000926 5 4 2 29.12 1JCH bmse000926 5 5 1 2.02 1JCH bmse000926 5 5 2 27.2 1JCH bmse000926 5 6 1 1.63 1JCH bmse000926 5 6 2 24.45 1JCH bmse000926 5 7 1 1.29 1JCH bmse000926 5 7 2 22.7 1JCH bmse000926 5 8 1 0.89 1JCH bmse000926 5 8 2 14.16 1JCH bmse000926 5 9 1 2.35 LR bmse000926 5 9 2 24.54 LR bmse000926 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.35 1 1 1 1 H33 bmse000926 5 1 1 5.35 1 1 1 1 H32 bmse000926 5 1 2 129.73 1 1 1 1 C8 bmse000926 5 1 2 129.73 1 1 1 1 C7 bmse000926 5 2 1 2.35 1 1 1 1 H46 bmse000926 5 2 1 2.35 1 1 1 1 H47 bmse000926 5 2 2 33.98 1 1 1 1 C15 bmse000926 5 3 1 1.28 1 1 1 1 H38 bmse000926 5 3 1 1.28 1 1 1 1 H39 bmse000926 5 3 1 1.28 1 1 1 1 H40 bmse000926 5 3 1 1.28 1 1 1 1 H41 bmse000926 5 3 1 1.28 1 1 1 1 H36 bmse000926 5 3 1 1.28 1 1 1 1 H37 bmse000926 5 3 1 1.28 1 1 1 1 H42 bmse000926 5 3 1 1.28 1 1 1 1 H43 bmse000926 5 3 1 1.28 1 1 1 1 H34 bmse000926 5 3 1 1.28 1 1 1 1 H35 bmse000926 5 3 1 1.28 1 1 1 1 H26 bmse000926 5 3 1 1.28 1 1 1 1 H27 bmse000926 5 3 1 1.28 1 1 1 1 H28 bmse000926 5 3 1 1.28 1 1 1 1 H29 bmse000926 5 3 1 1.28 1 1 1 1 H24 bmse000926 5 3 1 1.28 1 1 1 1 H25 bmse000926 5 3 1 1.28 1 1 1 1 H30 bmse000926 5 3 1 1.28 1 1 1 1 H31 bmse000926 5 3 1 1.28 1 1 1 1 H22 bmse000926 5 3 1 1.28 1 1 1 1 H23 bmse000926 5 3 2 31.79 1 1 1 1 C5 bmse000926 5 3 2 31.79 1 1 1 1 C3 bmse000926 5 3 2 31.79 1 1 1 1 C6 bmse000926 5 3 2 31.79 1 1 1 1 C2 bmse000926 5 3 2 31.79 1 1 1 1 C11 bmse000926 5 3 2 31.79 1 1 1 1 C12 bmse000926 5 3 2 31.79 1 1 1 1 C10 bmse000926 5 3 2 31.79 1 1 1 1 C13 bmse000926 5 3 2 31.79 1 1 1 1 C9 bmse000926 5 3 2 31.79 1 1 1 1 C4 bmse000926 5 4 1 1.32 1 1 1 1 H38 bmse000926 5 4 1 1.32 1 1 1 1 H39 bmse000926 5 4 1 1.32 1 1 1 1 H40 bmse000926 5 4 1 1.32 1 1 1 1 H41 bmse000926 5 4 1 1.32 1 1 1 1 H36 bmse000926 5 4 1 1.32 1 1 1 1 H37 bmse000926 5 4 1 1.32 1 1 1 1 H42 bmse000926 5 4 1 1.32 1 1 1 1 H43 bmse000926 5 4 1 1.32 1 1 1 1 H34 bmse000926 5 4 1 1.32 1 1 1 1 H35 bmse000926 5 4 1 1.32 1 1 1 1 H26 bmse000926 5 4 1 1.32 1 1 1 1 H27 bmse000926 5 4 1 1.32 1 1 1 1 H28 bmse000926 5 4 1 1.32 1 1 1 1 H29 bmse000926 5 4 1 1.32 1 1 1 1 H24 bmse000926 5 4 1 1.32 1 1 1 1 H25 bmse000926 5 4 1 1.32 1 1 1 1 H30 bmse000926 5 4 1 1.32 1 1 1 1 H31 bmse000926 5 4 1 1.32 1 1 1 1 H22 bmse000926 5 4 1 1.32 1 1 1 1 H23 bmse000926 5 4 2 29.12 1 1 1 1 C5 bmse000926 5 4 2 29.12 1 1 1 1 C3 bmse000926 5 4 2 29.12 1 1 1 1 C6 bmse000926 5 4 2 29.12 1 1 1 1 C2 bmse000926 5 4 2 29.12 1 1 1 1 C11 bmse000926 5 4 2 29.12 1 1 1 1 C12 bmse000926 5 4 2 29.12 1 1 1 1 C10 bmse000926 5 4 2 29.12 1 1 1 1 C13 bmse000926 5 4 2 29.12 1 1 1 1 C9 bmse000926 5 4 2 29.12 1 1 1 1 C4 bmse000926 5 5 1 2.02 1 1 1 1 H38 bmse000926 5 5 1 2.02 1 1 1 1 H39 bmse000926 5 5 1 2.02 1 1 1 1 H40 bmse000926 5 5 1 2.02 1 1 1 1 H41 bmse000926 5 5 1 2.02 1 1 1 1 H36 bmse000926 5 5 1 2.02 1 1 1 1 H37 bmse000926 5 5 1 2.02 1 1 1 1 H42 bmse000926 5 5 1 2.02 1 1 1 1 H43 bmse000926 5 5 1 2.02 1 1 1 1 H34 bmse000926 5 5 1 2.02 1 1 1 1 H35 bmse000926 5 5 1 2.02 1 1 1 1 H26 bmse000926 5 5 1 2.02 1 1 1 1 H27 bmse000926 5 5 1 2.02 1 1 1 1 H28 bmse000926 5 5 1 2.02 1 1 1 1 H29 bmse000926 5 5 1 2.02 1 1 1 1 H24 bmse000926 5 5 1 2.02 1 1 1 1 H25 bmse000926 5 5 1 2.02 1 1 1 1 H30 bmse000926 5 5 1 2.02 1 1 1 1 H31 bmse000926 5 5 1 2.02 1 1 1 1 H22 bmse000926 5 5 1 2.02 1 1 1 1 H23 bmse000926 5 5 2 27.2 1 1 1 1 C5 bmse000926 5 5 2 27.2 1 1 1 1 C3 bmse000926 5 5 2 27.2 1 1 1 1 C6 bmse000926 5 5 2 27.2 1 1 1 1 C2 bmse000926 5 5 2 27.2 1 1 1 1 C11 bmse000926 5 5 2 27.2 1 1 1 1 C12 bmse000926 5 5 2 27.2 1 1 1 1 C10 bmse000926 5 5 2 27.2 1 1 1 1 C13 bmse000926 5 5 2 27.2 1 1 1 1 C9 bmse000926 5 5 2 27.2 1 1 1 1 C4 bmse000926 5 6 1 1.63 1 1 1 1 H44 bmse000926 5 6 1 1.63 1 1 1 1 H45 bmse000926 5 6 2 24.45 1 1 1 1 C14 bmse000926 5 7 1 1.29 1 1 1 1 H38 bmse000926 5 7 1 1.29 1 1 1 1 H39 bmse000926 5 7 1 1.29 1 1 1 1 H40 bmse000926 5 7 1 1.29 1 1 1 1 H41 bmse000926 5 7 1 1.29 1 1 1 1 H36 bmse000926 5 7 1 1.29 1 1 1 1 H37 bmse000926 5 7 1 1.29 1 1 1 1 H42 bmse000926 5 7 1 1.29 1 1 1 1 H43 bmse000926 5 7 1 1.29 1 1 1 1 H34 bmse000926 5 7 1 1.29 1 1 1 1 H35 bmse000926 5 7 1 1.29 1 1 1 1 H26 bmse000926 5 7 1 1.29 1 1 1 1 H27 bmse000926 5 7 1 1.29 1 1 1 1 H28 bmse000926 5 7 1 1.29 1 1 1 1 H29 bmse000926 5 7 1 1.29 1 1 1 1 H24 bmse000926 5 7 1 1.29 1 1 1 1 H25 bmse000926 5 7 1 1.29 1 1 1 1 H30 bmse000926 5 7 1 1.29 1 1 1 1 H31 bmse000926 5 7 1 1.29 1 1 1 1 H22 bmse000926 5 7 1 1.29 1 1 1 1 H23 bmse000926 5 7 2 22.7 1 1 1 1 C5 bmse000926 5 7 2 22.7 1 1 1 1 C3 bmse000926 5 7 2 22.7 1 1 1 1 C6 bmse000926 5 7 2 22.7 1 1 1 1 C2 bmse000926 5 7 2 22.7 1 1 1 1 C11 bmse000926 5 7 2 22.7 1 1 1 1 C12 bmse000926 5 7 2 22.7 1 1 1 1 C10 bmse000926 5 7 2 22.7 1 1 1 1 C13 bmse000926 5 7 2 22.7 1 1 1 1 C9 bmse000926 5 7 2 22.7 1 1 1 1 C4 bmse000926 5 8 1 0.89 1 1 1 1 H20 bmse000926 5 8 1 0.89 1 1 1 1 H21 bmse000926 5 8 1 0.89 1 1 1 1 H19 bmse000926 5 8 2 14.16 1 1 1 1 C1 bmse000926 5 9 1 2.35 1 1 1 1 H46 bmse000926 5 9 1 2.35 1 1 1 1 H47 bmse000926 5 9 2 24.54 1 1 1 1 C14 bmse000926 5 stop_ save_