data_bmse000737 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000737 _Entry.Title myristic_acid _Entry.Version_type update _Entry.Submission_date 2010-04-09 _Entry.Accession_date 2010-04-09 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-04-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000737 _Entry.BMRB_internal_directory_name myristic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000737 2 Mark Anderson E. bmse000737 3 John Markley L. bmse000737 4 Ravi Rapolu ? bmse000737 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 bmse000737 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000737 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 94 bmse000737 '1H chemical shifts' 27 bmse000737 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 . . 2010-04-09 2010-04-09 original BMRB 'Original spectra from MMC' bmse000737 2 . . 2010-10-08 2010-04-09 update BMRB 'Removed empty loops for database compliance' bmse000737 3 . . 2010-11-16 2010-04-09 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000737 4 . . 2010-11-30 2010-04-09 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000737 5 . . 2011-04-04 2010-04-09 update BMRB 'Added Provenance tag to chem_comp' bmse000737 6 . . 2011-09-09 2010-04-09 update BMRB 'Brought up to date with latest Dictionary' bmse000737 7 . . 2011-10-13 2010-04-09 update Author 'Assignments by na ?' bmse000737 8 . . 2011-12-14 2010-04-09 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000737 9 . . 2012-04-05 2010-04-09 update BMRB 'removed existing assignments, existing spectral peaks' bmse000737 10 . . 2012-04-05 2010-04-09 update BMRB 'Updating or adding transitions and assignments - again' bmse000737 11 . . 2012-07-24 2010-04-09 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000737 12 . . 2012-09-13 2010-04-09 update BMRB 'Added PubChem SID 111677868 to database loop' bmse000737 13 . . 2012-10-17 2010-04-09 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000737 14 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000737 15 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000737 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000737 _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. bmse000737 1 2 T. Barrett T. ? bmse000737 1 3 D. Benson D. A. bmse000737 1 4 S. Bryant S. H. bmse000737 1 5 K. Canese K. ? bmse000737 1 6 V. Chetvenin V. ? bmse000737 1 7 D. Church D. M. bmse000737 1 8 M. DiCuccio M. ? bmse000737 1 9 R. Edgar R. ? bmse000737 1 10 S. Federhen S. ? bmse000737 1 11 L. Geer L. Y. bmse000737 1 12 W. Helmberg W. ? bmse000737 1 13 Y. Kapustin Y. ? bmse000737 1 14 D. Kenton D. L. bmse000737 1 15 O. Khovayko O. ? bmse000737 1 16 D. Lipman D. J. bmse000737 1 17 T. Madden T. L. bmse000737 1 18 D. Maglott D. R. bmse000737 1 19 J. Ostell J. ? bmse000737 1 20 K. Pruitt K. D. bmse000737 1 21 G. Schuler G. D. bmse000737 1 22 L. Schriml L. M. bmse000737 1 23 E. Sequeira E. ? bmse000737 1 24 S. Sherry S. T. bmse000737 1 25 K. Sirotkin K. ? bmse000737 1 26 A. Souvorov A. ? bmse000737 1 27 G. Starchenko G. ? bmse000737 1 28 T. Suzek T. O. bmse000737 1 29 R. Tatusov R. ? bmse000737 1 30 T. Tatusova T. A. bmse000737 1 31 L. Bagner L. ? bmse000737 1 32 E. Yaschenko E. ? bmse000737 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000737 _Assembly.ID 1 _Assembly.Name 'myristic acid' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'myristic acid' 1 $myristic-acid yes native no no bmse000737 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_myristic-acid _Entity.Sf_category entity _Entity.Sf_framecode myristic-acid _Entity.Entry_ID bmse000737 _Entity.ID 1 _Entity.Name 'myristic 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 bmse000737 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 bmse000737 _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 $myristic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000737 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 bmse000737 _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 $myristic-acid 'chemical synthesis' bmse000737 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 bmse000737 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'myristic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000737 _Chem_comp.InChI_code InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C14 H28 O2' _Chem_comp.Formula_weight 228.37092 _Chem_comp.Formula_mono_iso_wt_nat 228.208930143 _Chem_comp.Formula_mono_iso_wt_13C 242.2558978722 _Chem_comp.Formula_mono_iso_wt_15N 228.208930143 _Chem_comp.Formula_mono_iso_wt_13C_15N 242.2558978722 _Chem_comp.Image_file_name bmse000737.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000737.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 'Myristic acid' synonym bmse000737 1 'tetradecanoic acid' synonym bmse000737 1 Tetradecanoate synonym bmse000737 1 'tetradecoic acid' synonym bmse000737 1 'Tetradecanoic acid' synonym bmse000737 1 Myristinsaeure synonym bmse000737 1 CH3-[CH2]12-COOH synonym bmse000737 1 'myristic acid' synonym bmse000737 1 'n-tetradecanoic acid' synonym bmse000737 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/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) ; INCHI na na bmse000737 1 InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) INCHI ALATIS 3.003 bmse000737 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 'tetradecanoic acid' PUBCHEM_IUPAC_NAME bmse000737 1 'myristic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000737 1 'tetradecanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000737 1 'tetradecanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000737 1 'tetradecanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000737 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCCCCCC(=O)O bmse000737 1 isomeric CCCCCCCCCCCCCC(=O)O bmse000737 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 O15 O 2.5369 0.7500 1 bmse000737 1 O16 O 3.4030 -0.7500 2 bmse000737 1 C7 C 9.4651 0.7500 3 bmse000737 1 C8 C 8.5991 0.2500 4 bmse000737 1 C6 C 10.3312 0.2500 5 bmse000737 1 C9 C 7.7331 0.7500 6 bmse000737 1 C5 C 11.1972 0.7500 7 bmse000737 1 C10 C 6.8671 0.2500 8 bmse000737 1 C4 C 12.0632 0.2500 9 bmse000737 1 C11 C 6.0010 0.7500 10 bmse000737 1 C3 C 12.9292 0.7500 11 bmse000737 1 C12 C 5.1350 0.2500 12 bmse000737 1 C2 C 13.7953 0.2500 13 bmse000737 1 C13 C 4.2690 0.7500 14 bmse000737 1 C1 C 14.6613 0.7500 15 bmse000737 1 C14 C 3.4030 0.2500 16 bmse000737 1 H30 H 9.8637 1.2250 17 bmse000737 1 H31 H 9.0666 1.2250 18 bmse000737 1 H32 H 8.2006 -0.2249 19 bmse000737 1 H33 H 8.9976 -0.2249 20 bmse000737 1 H28 H 9.9326 -0.2249 21 bmse000737 1 H29 H 10.7297 -0.2249 22 bmse000737 1 H34 H 8.1316 1.2250 23 bmse000737 1 H35 H 7.3346 1.2250 24 bmse000737 1 H26 H 11.5957 1.2250 25 bmse000737 1 H27 H 10.7987 1.2250 26 bmse000737 1 H36 H 6.4685 -0.2249 27 bmse000737 1 H37 H 7.2656 -0.2249 28 bmse000737 1 H24 H 11.6647 -0.2249 29 bmse000737 1 H25 H 12.4617 -0.2249 30 bmse000737 1 H38 H 6.3996 1.2250 31 bmse000737 1 H39 H 5.6025 1.2250 32 bmse000737 1 H22 H 13.3278 1.2250 33 bmse000737 1 H23 H 12.5307 1.2250 34 bmse000737 1 H40 H 4.7365 -0.2249 35 bmse000737 1 H41 H 5.5335 -0.2249 36 bmse000737 1 H20 H 13.3967 -0.2249 37 bmse000737 1 H21 H 14.1938 -0.2249 38 bmse000737 1 H42 H 4.6675 1.2250 39 bmse000737 1 H43 H 3.8705 1.2250 40 bmse000737 1 H19 H 14.9713 0.2131 41 bmse000737 1 H17 H 15.1982 1.0600 42 bmse000737 1 H18 H 14.3513 1.2869 43 bmse000737 1 H44 H 2.0000 0.4400 44 bmse000737 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O15 O1 BMRB bmse000737 1 O16 O2 BMRB bmse000737 1 C7 C3 BMRB bmse000737 1 C8 C4 BMRB bmse000737 1 C6 C5 BMRB bmse000737 1 C9 C6 BMRB bmse000737 1 C5 C7 BMRB bmse000737 1 C10 C8 BMRB bmse000737 1 C4 C9 BMRB bmse000737 1 C11 C10 BMRB bmse000737 1 C3 C11 BMRB bmse000737 1 C12 C12 BMRB bmse000737 1 C2 C13 BMRB bmse000737 1 C13 C14 BMRB bmse000737 1 C1 C15 BMRB bmse000737 1 C14 C16 BMRB bmse000737 1 H30 H17 BMRB bmse000737 1 H31 H18 BMRB bmse000737 1 H32 H19 BMRB bmse000737 1 H33 H20 BMRB bmse000737 1 H28 H21 BMRB bmse000737 1 H29 H22 BMRB bmse000737 1 H34 H23 BMRB bmse000737 1 H35 H24 BMRB bmse000737 1 H26 H25 BMRB bmse000737 1 H27 H26 BMRB bmse000737 1 H36 H27 BMRB bmse000737 1 H37 H28 BMRB bmse000737 1 H24 H29 BMRB bmse000737 1 H25 H30 BMRB bmse000737 1 H38 H31 BMRB bmse000737 1 H39 H32 BMRB bmse000737 1 H22 H33 BMRB bmse000737 1 H23 H34 BMRB bmse000737 1 H40 H35 BMRB bmse000737 1 H41 H36 BMRB bmse000737 1 H20 H37 BMRB bmse000737 1 H21 H38 BMRB bmse000737 1 H42 H39 BMRB bmse000737 1 H43 H40 BMRB bmse000737 1 H19 H41 BMRB bmse000737 1 H17 H42 BMRB bmse000737 1 H18 H43 BMRB bmse000737 1 H44 H44 BMRB bmse000737 1 O15 O15 ALATIS bmse000737 1 O16 O16 ALATIS bmse000737 1 C7 C7 ALATIS bmse000737 1 C8 C8 ALATIS bmse000737 1 C6 C6 ALATIS bmse000737 1 C9 C9 ALATIS bmse000737 1 C5 C5 ALATIS bmse000737 1 C10 C10 ALATIS bmse000737 1 C4 C4 ALATIS bmse000737 1 C11 C11 ALATIS bmse000737 1 C3 C3 ALATIS bmse000737 1 C12 C12 ALATIS bmse000737 1 C2 C2 ALATIS bmse000737 1 C13 C13 ALATIS bmse000737 1 C1 C1 ALATIS bmse000737 1 C14 C14 ALATIS bmse000737 1 H30 H30 ALATIS bmse000737 1 H31 H31 ALATIS bmse000737 1 H32 H32 ALATIS bmse000737 1 H33 H33 ALATIS bmse000737 1 H28 H28 ALATIS bmse000737 1 H29 H29 ALATIS bmse000737 1 H34 H34 ALATIS bmse000737 1 H35 H35 ALATIS bmse000737 1 H26 H26 ALATIS bmse000737 1 H27 H27 ALATIS bmse000737 1 H36 H36 ALATIS bmse000737 1 H37 H37 ALATIS bmse000737 1 H24 H24 ALATIS bmse000737 1 H25 H25 ALATIS bmse000737 1 H38 H38 ALATIS bmse000737 1 H39 H39 ALATIS bmse000737 1 H22 H22 ALATIS bmse000737 1 H23 H23 ALATIS bmse000737 1 H40 H40 ALATIS bmse000737 1 H41 H41 ALATIS bmse000737 1 H20 H20 ALATIS bmse000737 1 H21 H21 ALATIS bmse000737 1 H42 H42 ALATIS bmse000737 1 H43 H43 ALATIS bmse000737 1 H19 H19 ALATIS bmse000737 1 H17 H17 ALATIS bmse000737 1 H18 H18 ALATIS bmse000737 1 H44 H44 ALATIS bmse000737 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 O15 C14 bmse000737 1 2 covalent SING O15 H44 bmse000737 1 3 covalent DOUB O16 C14 bmse000737 1 4 covalent SING C7 C8 bmse000737 1 5 covalent SING C7 C6 bmse000737 1 6 covalent SING C7 H30 bmse000737 1 7 covalent SING C7 H31 bmse000737 1 8 covalent SING C8 C9 bmse000737 1 9 covalent SING C8 H32 bmse000737 1 10 covalent SING C8 H33 bmse000737 1 11 covalent SING C6 C5 bmse000737 1 12 covalent SING C6 H28 bmse000737 1 13 covalent SING C6 H29 bmse000737 1 14 covalent SING C9 C10 bmse000737 1 15 covalent SING C9 H34 bmse000737 1 16 covalent SING C9 H35 bmse000737 1 17 covalent SING C5 C4 bmse000737 1 18 covalent SING C5 H26 bmse000737 1 19 covalent SING C5 H27 bmse000737 1 20 covalent SING C10 C11 bmse000737 1 21 covalent SING C10 H36 bmse000737 1 22 covalent SING C10 H37 bmse000737 1 23 covalent SING C4 C3 bmse000737 1 24 covalent SING C4 H24 bmse000737 1 25 covalent SING C4 H25 bmse000737 1 26 covalent SING C11 C12 bmse000737 1 27 covalent SING C11 H38 bmse000737 1 28 covalent SING C11 H39 bmse000737 1 29 covalent SING C3 C2 bmse000737 1 30 covalent SING C3 H22 bmse000737 1 31 covalent SING C3 H23 bmse000737 1 32 covalent SING C12 C13 bmse000737 1 33 covalent SING C12 H40 bmse000737 1 34 covalent SING C12 H41 bmse000737 1 35 covalent SING C2 C1 bmse000737 1 36 covalent SING C2 H20 bmse000737 1 37 covalent SING C2 H21 bmse000737 1 38 covalent SING C13 C14 bmse000737 1 39 covalent SING C13 H42 bmse000737 1 40 covalent SING C13 H43 bmse000737 1 41 covalent SING C1 H19 bmse000737 1 42 covalent SING C1 H17 bmse000737 1 43 covalent SING C1 H18 bmse000737 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 111677868 sid 'myristic acid' 'matching entry' bmse000737 1 no PubChem 11005 cid 'myristic acid' 'matching entry' bmse000737 1 no PubChem 8659 sid 'myristic acid' 'matching entry' bmse000737 1 no PubChem 8144261 sid 'myristic acid' 'matching entry' bmse000737 1 no PubChem 7849668 sid 'myristic acid' 'matching entry' bmse000737 1 no PubChem 48425670 sid 'myristic acid' 'matching entry' bmse000737 1 no PubChem 24896795 sid 'myristic acid' 'matching entry' bmse000737 1 no 'CAS Registry' 544-63-8 'registry number' 'myristic acid' 'matching entry' bmse000737 1 no Sigma-Aldrich M3128_SIGMA ? 'myristic acid' 'matching entry' bmse000737 1 no ChEBI CHEBI:28875 ? 'myristic acid' 'matching entry' bmse000737 1 no 'EPA DSSTox' 34033 ? 'myristic acid' 'matching entry' bmse000737 1 no KEGG C06424 'compound ID' 'myristic acid' 'matching entry' bmse000737 1 no LipidMAPS LMFA01010014 ? 'myristic acid' 'matching entry' bmse000737 1 yes MMCD cq_03622 ? 'myristic acid' 'matching entry' bmse000737 1 yes MDL MFCD00002744 ? 'myristic acid' 'matching entry' bmse000737 1 no PDB MYR 'Chemical Component' 'myristic acid' 'matching entry' bmse000737 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 bmse000737 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000737 _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 'myristic acid' 'natural abundance' 1 $myristic-acid Solute Saturated 1 n/a 'myristic acid' n/a bmse000737 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000737 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000737 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 bmse000737 _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 bmse000737 1 temperature 298 K bmse000737 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000737 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000737 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000737 1 Processing bmse000737 1 'Data analysis' bmse000737 1 'Peak picking' bmse000737 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000737 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000737 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000737 2 Processing bmse000737 2 'Data analysis' bmse000737 2 'Peak picking' bmse000737 2 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 bmse000737 _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 bmse000737 _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 bmse000737 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000737 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000737 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000737 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000737 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000737 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000737 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000737 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' bmse000737 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000737 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000737 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000737 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000737 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000737 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000737 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000737 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000737 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000737 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000737 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000737 1 7 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000737 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000737 1 8 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000737 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000737 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 bmse000737 _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 bmse000737 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000737 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 bmse000737 _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 bmse000737 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000737 1 3 '1D 13C' 1 $sample_1 bmse000737 1 4 '1D DEPT90' 1 $sample_1 bmse000737 1 5 '1D DEPT135' 1 $sample_1 bmse000737 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000737 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000737 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000737 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 bmse000737 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 C7 C 13 31.929 4 C3 bmse000737 1 2 1 1 1 C7 C 13 29.681 4 C3 bmse000737 1 3 1 1 1 C7 C 13 29.652 4 C3 bmse000737 1 4 1 1 1 C7 C 13 29.601 4 C3 bmse000737 1 5 1 1 1 C7 C 13 29.442 4 C3 bmse000737 1 6 1 1 1 C7 C 13 29.37 4 C3 bmse000737 1 7 1 1 1 C7 C 13 29.252 4 C3 bmse000737 1 8 1 1 1 C7 C 13 29.06 4 C3 bmse000737 1 9 1 1 1 C7 C 13 22.707 4 C3 bmse000737 1 10 1 1 1 C8 C 13 31.929 4 C4 bmse000737 1 11 1 1 1 C8 C 13 29.681 4 C4 bmse000737 1 12 1 1 1 C8 C 13 29.652 4 C4 bmse000737 1 13 1 1 1 C8 C 13 29.601 4 C4 bmse000737 1 14 1 1 1 C8 C 13 29.442 4 C4 bmse000737 1 15 1 1 1 C8 C 13 29.37 4 C4 bmse000737 1 16 1 1 1 C8 C 13 29.252 4 C4 bmse000737 1 17 1 1 1 C8 C 13 29.06 4 C4 bmse000737 1 18 1 1 1 C8 C 13 22.707 4 C4 bmse000737 1 19 1 1 1 C6 C 13 31.929 4 C5 bmse000737 1 20 1 1 1 C6 C 13 29.681 4 C5 bmse000737 1 21 1 1 1 C6 C 13 29.652 4 C5 bmse000737 1 22 1 1 1 C6 C 13 29.601 4 C5 bmse000737 1 23 1 1 1 C6 C 13 29.442 4 C5 bmse000737 1 24 1 1 1 C6 C 13 29.37 4 C5 bmse000737 1 25 1 1 1 C6 C 13 29.252 4 C5 bmse000737 1 26 1 1 1 C6 C 13 29.06 4 C5 bmse000737 1 27 1 1 1 C6 C 13 22.707 4 C5 bmse000737 1 28 1 1 1 C9 C 13 31.929 4 C6 bmse000737 1 29 1 1 1 C9 C 13 29.681 4 C6 bmse000737 1 30 1 1 1 C9 C 13 29.652 4 C6 bmse000737 1 31 1 1 1 C9 C 13 29.601 4 C6 bmse000737 1 32 1 1 1 C9 C 13 29.442 4 C6 bmse000737 1 33 1 1 1 C9 C 13 29.37 4 C6 bmse000737 1 34 1 1 1 C9 C 13 29.252 4 C6 bmse000737 1 35 1 1 1 C9 C 13 29.06 4 C6 bmse000737 1 36 1 1 1 C9 C 13 22.707 4 C6 bmse000737 1 37 1 1 1 C5 C 13 31.929 4 C7 bmse000737 1 38 1 1 1 C5 C 13 29.681 4 C7 bmse000737 1 39 1 1 1 C5 C 13 29.652 4 C7 bmse000737 1 40 1 1 1 C5 C 13 29.601 4 C7 bmse000737 1 41 1 1 1 C5 C 13 29.442 4 C7 bmse000737 1 42 1 1 1 C5 C 13 29.37 4 C7 bmse000737 1 43 1 1 1 C5 C 13 29.252 4 C7 bmse000737 1 44 1 1 1 C5 C 13 29.06 4 C7 bmse000737 1 45 1 1 1 C5 C 13 22.707 4 C7 bmse000737 1 46 1 1 1 C10 C 13 31.929 4 C8 bmse000737 1 47 1 1 1 C10 C 13 29.681 4 C8 bmse000737 1 48 1 1 1 C10 C 13 29.652 4 C8 bmse000737 1 49 1 1 1 C10 C 13 29.601 4 C8 bmse000737 1 50 1 1 1 C10 C 13 29.442 4 C8 bmse000737 1 51 1 1 1 C10 C 13 29.37 4 C8 bmse000737 1 52 1 1 1 C10 C 13 29.252 4 C8 bmse000737 1 53 1 1 1 C10 C 13 29.06 4 C8 bmse000737 1 54 1 1 1 C10 C 13 22.707 4 C8 bmse000737 1 55 1 1 1 C4 C 13 31.929 4 C9 bmse000737 1 56 1 1 1 C4 C 13 29.681 4 C9 bmse000737 1 57 1 1 1 C4 C 13 29.652 4 C9 bmse000737 1 58 1 1 1 C4 C 13 29.601 4 C9 bmse000737 1 59 1 1 1 C4 C 13 29.442 4 C9 bmse000737 1 60 1 1 1 C4 C 13 29.37 4 C9 bmse000737 1 61 1 1 1 C4 C 13 29.252 4 C9 bmse000737 1 62 1 1 1 C4 C 13 29.06 4 C9 bmse000737 1 63 1 1 1 C4 C 13 22.707 4 C9 bmse000737 1 64 1 1 1 C11 C 13 31.929 4 C10 bmse000737 1 65 1 1 1 C11 C 13 29.681 4 C10 bmse000737 1 66 1 1 1 C11 C 13 29.652 4 C10 bmse000737 1 67 1 1 1 C11 C 13 29.601 4 C10 bmse000737 1 68 1 1 1 C11 C 13 29.442 4 C10 bmse000737 1 69 1 1 1 C11 C 13 29.37 4 C10 bmse000737 1 70 1 1 1 C11 C 13 29.252 4 C10 bmse000737 1 71 1 1 1 C11 C 13 29.06 4 C10 bmse000737 1 72 1 1 1 C11 C 13 22.707 4 C10 bmse000737 1 73 1 1 1 C3 C 13 31.929 4 C11 bmse000737 1 74 1 1 1 C3 C 13 29.681 4 C11 bmse000737 1 75 1 1 1 C3 C 13 29.652 4 C11 bmse000737 1 76 1 1 1 C3 C 13 29.601 4 C11 bmse000737 1 77 1 1 1 C3 C 13 29.442 4 C11 bmse000737 1 78 1 1 1 C3 C 13 29.37 4 C11 bmse000737 1 79 1 1 1 C3 C 13 29.252 4 C11 bmse000737 1 80 1 1 1 C3 C 13 29.06 4 C11 bmse000737 1 81 1 1 1 C3 C 13 22.707 4 C11 bmse000737 1 82 1 1 1 C12 C 13 24.671 1 C12 bmse000737 1 83 1 1 1 C2 C 13 31.929 4 C13 bmse000737 1 84 1 1 1 C2 C 13 29.681 4 C13 bmse000737 1 85 1 1 1 C2 C 13 29.652 4 C13 bmse000737 1 86 1 1 1 C2 C 13 29.601 4 C13 bmse000737 1 87 1 1 1 C2 C 13 29.442 4 C13 bmse000737 1 88 1 1 1 C2 C 13 29.37 4 C13 bmse000737 1 89 1 1 1 C2 C 13 29.252 4 C13 bmse000737 1 90 1 1 1 C2 C 13 29.06 4 C13 bmse000737 1 91 1 1 1 C2 C 13 22.707 4 C13 bmse000737 1 92 1 1 1 C13 C 13 34.061 1 C14 bmse000737 1 93 1 1 1 C1 C 13 14.143 1 C15 bmse000737 1 94 1 1 1 C14 C 13 180.217 1 C16 bmse000737 1 95 1 1 1 H30 H 1 1.255 4 H17 bmse000737 1 96 1 1 1 H31 H 1 1.255 4 H18 bmse000737 1 97 1 1 1 H32 H 1 1.255 4 H19 bmse000737 1 98 1 1 1 H33 H 1 1.255 4 H20 bmse000737 1 99 1 1 1 H28 H 1 1.255 4 H21 bmse000737 1 100 1 1 1 H29 H 1 1.255 4 H22 bmse000737 1 101 1 1 1 H34 H 1 1.255 4 H23 bmse000737 1 102 1 1 1 H35 H 1 1.255 4 H24 bmse000737 1 103 1 1 1 H26 H 1 1.255 4 H25 bmse000737 1 104 1 1 1 H27 H 1 1.255 4 H26 bmse000737 1 105 1 1 1 H36 H 1 1.255 4 H27 bmse000737 1 106 1 1 1 H37 H 1 1.255 4 H28 bmse000737 1 107 1 1 1 H24 H 1 1.255 4 H29 bmse000737 1 108 1 1 1 H25 H 1 1.255 4 H30 bmse000737 1 109 1 1 1 H38 H 1 1.255 4 H31 bmse000737 1 110 1 1 1 H39 H 1 1.255 4 H32 bmse000737 1 111 1 1 1 H22 H 1 1.255 4 H33 bmse000737 1 112 1 1 1 H23 H 1 1.255 4 H34 bmse000737 1 113 1 1 1 H40 H 1 1.631 1 H35 bmse000737 1 114 1 1 1 H41 H 1 1.631 1 H36 bmse000737 1 115 1 1 1 H20 H 1 1.255 4 H37 bmse000737 1 116 1 1 1 H21 H 1 1.255 4 H38 bmse000737 1 117 1 1 1 H42 H 1 2.349 1 H39 bmse000737 1 118 1 1 1 H43 H 1 2.349 1 H40 bmse000737 1 119 1 1 1 H19 H 1 0.88 1 H41 bmse000737 1 120 1 1 1 H17 H 1 0.88 1 H42 bmse000737 1 121 1 1 1 H18 H 1 0.88 1 H43 bmse000737 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 bmse000737 1 1 10 bmse000737 1 1 19 bmse000737 1 1 28 bmse000737 1 1 37 bmse000737 1 1 46 bmse000737 1 1 55 bmse000737 1 1 64 bmse000737 1 1 73 bmse000737 1 1 83 bmse000737 1 2 2 bmse000737 1 2 11 bmse000737 1 2 20 bmse000737 1 2 29 bmse000737 1 2 38 bmse000737 1 2 47 bmse000737 1 2 56 bmse000737 1 2 65 bmse000737 1 2 74 bmse000737 1 2 84 bmse000737 1 3 3 bmse000737 1 3 12 bmse000737 1 3 21 bmse000737 1 3 30 bmse000737 1 3 39 bmse000737 1 3 48 bmse000737 1 3 57 bmse000737 1 3 66 bmse000737 1 3 75 bmse000737 1 3 85 bmse000737 1 4 4 bmse000737 1 4 13 bmse000737 1 4 22 bmse000737 1 4 31 bmse000737 1 4 40 bmse000737 1 4 49 bmse000737 1 4 58 bmse000737 1 4 67 bmse000737 1 4 76 bmse000737 1 4 86 bmse000737 1 5 5 bmse000737 1 5 14 bmse000737 1 5 23 bmse000737 1 5 32 bmse000737 1 5 41 bmse000737 1 5 50 bmse000737 1 5 59 bmse000737 1 5 68 bmse000737 1 5 77 bmse000737 1 5 87 bmse000737 1 6 6 bmse000737 1 6 15 bmse000737 1 6 24 bmse000737 1 6 33 bmse000737 1 6 42 bmse000737 1 6 51 bmse000737 1 6 60 bmse000737 1 6 69 bmse000737 1 6 78 bmse000737 1 6 88 bmse000737 1 7 7 bmse000737 1 7 16 bmse000737 1 7 25 bmse000737 1 7 34 bmse000737 1 7 43 bmse000737 1 7 52 bmse000737 1 7 61 bmse000737 1 7 70 bmse000737 1 7 79 bmse000737 1 7 89 bmse000737 1 8 8 bmse000737 1 8 17 bmse000737 1 8 26 bmse000737 1 8 35 bmse000737 1 8 44 bmse000737 1 8 53 bmse000737 1 8 62 bmse000737 1 8 71 bmse000737 1 8 80 bmse000737 1 8 90 bmse000737 1 9 9 bmse000737 1 9 18 bmse000737 1 9 27 bmse000737 1 9 36 bmse000737 1 9 45 bmse000737 1 9 54 bmse000737 1 9 63 bmse000737 1 9 72 bmse000737 1 9 81 bmse000737 1 9 91 bmse000737 1 10 95 bmse000737 1 10 96 bmse000737 1 10 97 bmse000737 1 10 98 bmse000737 1 10 99 bmse000737 1 10 100 bmse000737 1 10 101 bmse000737 1 10 102 bmse000737 1 10 103 bmse000737 1 10 104 bmse000737 1 10 105 bmse000737 1 10 106 bmse000737 1 10 107 bmse000737 1 10 108 bmse000737 1 10 109 bmse000737 1 10 110 bmse000737 1 10 111 bmse000737 1 10 112 bmse000737 1 10 115 bmse000737 1 10 116 bmse000737 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 bmse000737 _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' 6493.50649350649 bmse000737 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 bmse000737 1 2 $software_2 bmse000737 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000737 1 2 bmse000737 1 3 bmse000737 1 4 bmse000737 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 2 0.5 integration bmse000737 1 2 2 0.5 integration bmse000737 1 3 24 0.5 integration bmse000737 1 4 3 0.5 integration bmse000737 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.349 t bmse000737 1 2 1 1.631 m bmse000737 1 3 1 1.255 s bmse000737 1 4 1 0.88 t bmse000737 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 2.349 1 1 1 1 H42 ? bmse000737 1 1 1 2.349 1 1 1 1 H43 ? bmse000737 1 2 1 1.631 1 1 1 1 H40 ? bmse000737 1 2 1 1.631 1 1 1 1 H41 ? bmse000737 1 3 1 1.255 1 1 1 1 H30 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H31 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H32 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H33 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H28 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H29 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H34 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H35 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H26 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H27 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H36 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H37 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H24 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H25 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H38 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H39 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H22 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H23 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H20 broadrighttail bmse000737 1 3 1 1.255 1 1 1 1 H21 broadrighttail bmse000737 1 4 1 0.88 1 1 1 1 H19 ? bmse000737 1 4 1 0.88 1 1 1 1 H17 ? bmse000737 1 4 1 0.88 1 1 1 1 H18 ? bmse000737 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000737 1 2 bmse000737 1 3 bmse000737 1 4 bmse000737 1 5 bmse000737 1 6 bmse000737 1 7 bmse000737 1 8 bmse000737 1 9 bmse000737 1 10 bmse000737 1 11 bmse000737 1 12 bmse000737 1 13 bmse000737 1 14 bmse000737 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 1.34 Height bmse000737 1 2 2.37 Height bmse000737 1 3 1.42 Height bmse000737 1 4 0.23 Height bmse000737 1 5 0.68 Height bmse000737 1 6 1.00 Height bmse000737 1 7 0.77 Height bmse000737 1 8 0.29 Height bmse000737 1 9 0.73 Height bmse000737 1 10 1.44 Height bmse000737 1 11 15.00 Height bmse000737 1 12 1.32 Height bmse000737 1 13 3.14 Height bmse000737 1 14 1.45 Height bmse000737 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 2.3643 bmse000737 1 2 1 2.3493 bmse000737 1 3 1 2.3341 bmse000737 1 4 1 1.6602 bmse000737 1 5 1 1.6453 bmse000737 1 6 1 1.6310 bmse000737 1 7 1 1.6160 bmse000737 1 8 1 1.6009 bmse000737 1 9 1 1.3266 bmse000737 1 10 1 1.2980 bmse000737 1 11 1 1.2555 bmse000737 1 12 1 0.8940 bmse000737 1 13 1 0.8805 bmse000737 1 14 1 0.8663 bmse000737 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 bmse000737 _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 bmse000737 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 bmse000737 2 2 $software_2 bmse000737 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000737 2 2 bmse000737 2 3 bmse000737 2 4 bmse000737 2 5 bmse000737 2 6 bmse000737 2 7 bmse000737 2 8 bmse000737 2 9 bmse000737 2 10 bmse000737 2 11 bmse000737 2 12 bmse000737 2 13 bmse000737 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 1 180.217 bmse000737 2 2 1 34.061 bmse000737 2 3 1 31.929 bmse000737 2 4 1 29.681 bmse000737 2 5 1 29.652 bmse000737 2 6 1 29.601 bmse000737 2 7 1 29.442 bmse000737 2 8 1 29.37 bmse000737 2 9 1 29.252 bmse000737 2 10 1 29.06 bmse000737 2 11 1 24.671 bmse000737 2 12 1 22.707 bmse000737 2 13 1 14.143 bmse000737 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 1 180.217 1 1 1 1 C14 bmse000737 2 2 1 34.061 1 1 1 1 C13 bmse000737 2 3 1 31.929 1 1 1 1 C11 bmse000737 2 3 1 31.929 1 1 1 1 C3 bmse000737 2 3 1 31.929 1 1 1 1 C2 bmse000737 2 3 1 31.929 1 1 1 1 C7 bmse000737 2 3 1 31.929 1 1 1 1 C8 bmse000737 2 3 1 31.929 1 1 1 1 C6 bmse000737 2 3 1 31.929 1 1 1 1 C9 bmse000737 2 3 1 31.929 1 1 1 1 C5 bmse000737 2 3 1 31.929 1 1 1 1 C10 bmse000737 2 3 1 31.929 1 1 1 1 C4 bmse000737 2 4 1 29.681 1 1 1 1 C11 bmse000737 2 4 1 29.681 1 1 1 1 C3 bmse000737 2 4 1 29.681 1 1 1 1 C2 bmse000737 2 4 1 29.681 1 1 1 1 C7 bmse000737 2 4 1 29.681 1 1 1 1 C8 bmse000737 2 4 1 29.681 1 1 1 1 C6 bmse000737 2 4 1 29.681 1 1 1 1 C9 bmse000737 2 4 1 29.681 1 1 1 1 C5 bmse000737 2 4 1 29.681 1 1 1 1 C10 bmse000737 2 4 1 29.681 1 1 1 1 C4 bmse000737 2 5 1 29.652 1 1 1 1 C11 bmse000737 2 5 1 29.652 1 1 1 1 C3 bmse000737 2 5 1 29.652 1 1 1 1 C2 bmse000737 2 5 1 29.652 1 1 1 1 C7 bmse000737 2 5 1 29.652 1 1 1 1 C8 bmse000737 2 5 1 29.652 1 1 1 1 C6 bmse000737 2 5 1 29.652 1 1 1 1 C9 bmse000737 2 5 1 29.652 1 1 1 1 C5 bmse000737 2 5 1 29.652 1 1 1 1 C10 bmse000737 2 5 1 29.652 1 1 1 1 C4 bmse000737 2 6 1 29.601 1 1 1 1 C11 bmse000737 2 6 1 29.601 1 1 1 1 C3 bmse000737 2 6 1 29.601 1 1 1 1 C2 bmse000737 2 6 1 29.601 1 1 1 1 C7 bmse000737 2 6 1 29.601 1 1 1 1 C8 bmse000737 2 6 1 29.601 1 1 1 1 C6 bmse000737 2 6 1 29.601 1 1 1 1 C9 bmse000737 2 6 1 29.601 1 1 1 1 C5 bmse000737 2 6 1 29.601 1 1 1 1 C10 bmse000737 2 6 1 29.601 1 1 1 1 C4 bmse000737 2 7 1 29.442 1 1 1 1 C11 bmse000737 2 7 1 29.442 1 1 1 1 C3 bmse000737 2 7 1 29.442 1 1 1 1 C2 bmse000737 2 7 1 29.442 1 1 1 1 C7 bmse000737 2 7 1 29.442 1 1 1 1 C8 bmse000737 2 7 1 29.442 1 1 1 1 C6 bmse000737 2 7 1 29.442 1 1 1 1 C9 bmse000737 2 7 1 29.442 1 1 1 1 C5 bmse000737 2 7 1 29.442 1 1 1 1 C10 bmse000737 2 7 1 29.442 1 1 1 1 C4 bmse000737 2 8 1 29.37 1 1 1 1 C11 bmse000737 2 8 1 29.37 1 1 1 1 C3 bmse000737 2 8 1 29.37 1 1 1 1 C2 bmse000737 2 8 1 29.37 1 1 1 1 C7 bmse000737 2 8 1 29.37 1 1 1 1 C8 bmse000737 2 8 1 29.37 1 1 1 1 C6 bmse000737 2 8 1 29.37 1 1 1 1 C9 bmse000737 2 8 1 29.37 1 1 1 1 C5 bmse000737 2 8 1 29.37 1 1 1 1 C10 bmse000737 2 8 1 29.37 1 1 1 1 C4 bmse000737 2 9 1 29.252 1 1 1 1 C11 bmse000737 2 9 1 29.252 1 1 1 1 C3 bmse000737 2 9 1 29.252 1 1 1 1 C2 bmse000737 2 9 1 29.252 1 1 1 1 C7 bmse000737 2 9 1 29.252 1 1 1 1 C8 bmse000737 2 9 1 29.252 1 1 1 1 C6 bmse000737 2 9 1 29.252 1 1 1 1 C9 bmse000737 2 9 1 29.252 1 1 1 1 C5 bmse000737 2 9 1 29.252 1 1 1 1 C10 bmse000737 2 9 1 29.252 1 1 1 1 C4 bmse000737 2 10 1 29.06 1 1 1 1 C11 bmse000737 2 10 1 29.06 1 1 1 1 C3 bmse000737 2 10 1 29.06 1 1 1 1 C2 bmse000737 2 10 1 29.06 1 1 1 1 C7 bmse000737 2 10 1 29.06 1 1 1 1 C8 bmse000737 2 10 1 29.06 1 1 1 1 C6 bmse000737 2 10 1 29.06 1 1 1 1 C9 bmse000737 2 10 1 29.06 1 1 1 1 C5 bmse000737 2 10 1 29.06 1 1 1 1 C10 bmse000737 2 10 1 29.06 1 1 1 1 C4 bmse000737 2 11 1 24.671 1 1 1 1 C12 bmse000737 2 12 1 22.707 1 1 1 1 C11 bmse000737 2 12 1 22.707 1 1 1 1 C3 bmse000737 2 12 1 22.707 1 1 1 1 C2 bmse000737 2 12 1 22.707 1 1 1 1 C7 bmse000737 2 12 1 22.707 1 1 1 1 C8 bmse000737 2 12 1 22.707 1 1 1 1 C6 bmse000737 2 12 1 22.707 1 1 1 1 C9 bmse000737 2 12 1 22.707 1 1 1 1 C5 bmse000737 2 12 1 22.707 1 1 1 1 C10 bmse000737 2 12 1 22.707 1 1 1 1 C4 bmse000737 2 13 1 14.143 1 1 1 1 C1 bmse000737 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000737 2 2 bmse000737 2 3 bmse000737 2 4 bmse000737 2 5 bmse000737 2 6 bmse000737 2 7 bmse000737 2 8 bmse000737 2 9 bmse000737 2 10 bmse000737 2 11 bmse000737 2 12 bmse000737 2 13 bmse000737 2 14 bmse000737 2 15 bmse000737 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 1.74 Height bmse000737 2 2 3.31 Height bmse000737 2 3 3.68 Height bmse000737 2 4 0.60 Height bmse000737 2 5 3.98 Height bmse000737 2 6 7.51 Height bmse000737 2 7 3.97 Height bmse000737 2 8 3.76 Height bmse000737 2 9 0.52 Height bmse000737 2 10 3.94 Height bmse000737 2 11 3.65 Height bmse000737 2 12 3.57 Height bmse000737 2 13 3.64 Height bmse000737 2 14 3.78 Height bmse000737 2 15 3.73 Height bmse000737 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 1 180.2172 bmse000737 2 2 1 34.0610 bmse000737 2 3 1 31.9293 bmse000737 2 4 1 29.6986 bmse000737 2 5 1 29.6805 bmse000737 2 6 1 29.6514 bmse000737 2 7 1 29.6006 bmse000737 2 8 1 29.4421 bmse000737 2 9 1 29.3879 bmse000737 2 10 1 29.3697 bmse000737 2 11 1 29.2523 bmse000737 2 12 1 29.0601 bmse000737 2 13 1 24.6707 bmse000737 2 14 1 22.7065 bmse000737 2 15 1 14.1431 bmse000737 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 bmse000737 _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' 29761.9047619048 bmse000737 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 bmse000737 3 2 $software_2 bmse000737 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000737 3 2 bmse000737 3 3 bmse000737 3 4 bmse000737 3 5 bmse000737 3 6 bmse000737 3 7 bmse000737 3 8 bmse000737 3 9 bmse000737 3 10 bmse000737 3 11 bmse000737 3 12 bmse000737 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 34.0601 negative bmse000737 3 2 1 31.9281 negative bmse000737 3 3 1 29.6795 negative bmse000737 3 4 1 29.6505 negative bmse000737 3 5 1 29.5999 negative bmse000737 3 6 1 29.4414 negative bmse000737 3 7 1 29.3688 negative bmse000737 3 8 1 29.2516 negative bmse000737 3 9 1 29.0581 negative bmse000737 3 10 1 24.67 negative bmse000737 3 11 1 22.706 negative bmse000737 3 12 1 14.143 positive bmse000737 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 34.0601 1 1 1 1 C13 bmse000737 3 2 1 31.9281 1 1 1 1 C11 bmse000737 3 2 1 31.9281 1 1 1 1 C3 bmse000737 3 2 1 31.9281 1 1 1 1 C2 bmse000737 3 2 1 31.9281 1 1 1 1 C7 bmse000737 3 2 1 31.9281 1 1 1 1 C8 bmse000737 3 2 1 31.9281 1 1 1 1 C6 bmse000737 3 2 1 31.9281 1 1 1 1 C9 bmse000737 3 2 1 31.9281 1 1 1 1 C5 bmse000737 3 2 1 31.9281 1 1 1 1 C10 bmse000737 3 2 1 31.9281 1 1 1 1 C4 bmse000737 3 3 1 29.6795 1 1 1 1 C11 bmse000737 3 3 1 29.6795 1 1 1 1 C3 bmse000737 3 3 1 29.6795 1 1 1 1 C2 bmse000737 3 3 1 29.6795 1 1 1 1 C7 bmse000737 3 3 1 29.6795 1 1 1 1 C8 bmse000737 3 3 1 29.6795 1 1 1 1 C6 bmse000737 3 3 1 29.6795 1 1 1 1 C9 bmse000737 3 3 1 29.6795 1 1 1 1 C5 bmse000737 3 3 1 29.6795 1 1 1 1 C10 bmse000737 3 3 1 29.6795 1 1 1 1 C4 bmse000737 3 4 1 29.6505 1 1 1 1 C11 bmse000737 3 4 1 29.6505 1 1 1 1 C3 bmse000737 3 4 1 29.6505 1 1 1 1 C2 bmse000737 3 4 1 29.6505 1 1 1 1 C7 bmse000737 3 4 1 29.6505 1 1 1 1 C8 bmse000737 3 4 1 29.6505 1 1 1 1 C6 bmse000737 3 4 1 29.6505 1 1 1 1 C9 bmse000737 3 4 1 29.6505 1 1 1 1 C5 bmse000737 3 4 1 29.6505 1 1 1 1 C10 bmse000737 3 4 1 29.6505 1 1 1 1 C4 bmse000737 3 5 1 29.5999 1 1 1 1 C11 bmse000737 3 5 1 29.5999 1 1 1 1 C3 bmse000737 3 5 1 29.5999 1 1 1 1 C2 bmse000737 3 5 1 29.5999 1 1 1 1 C7 bmse000737 3 5 1 29.5999 1 1 1 1 C8 bmse000737 3 5 1 29.5999 1 1 1 1 C6 bmse000737 3 5 1 29.5999 1 1 1 1 C9 bmse000737 3 5 1 29.5999 1 1 1 1 C5 bmse000737 3 5 1 29.5999 1 1 1 1 C10 bmse000737 3 5 1 29.5999 1 1 1 1 C4 bmse000737 3 6 1 29.4414 1 1 1 1 C11 bmse000737 3 6 1 29.4414 1 1 1 1 C3 bmse000737 3 6 1 29.4414 1 1 1 1 C2 bmse000737 3 6 1 29.4414 1 1 1 1 C7 bmse000737 3 6 1 29.4414 1 1 1 1 C8 bmse000737 3 6 1 29.4414 1 1 1 1 C6 bmse000737 3 6 1 29.4414 1 1 1 1 C9 bmse000737 3 6 1 29.4414 1 1 1 1 C5 bmse000737 3 6 1 29.4414 1 1 1 1 C10 bmse000737 3 6 1 29.4414 1 1 1 1 C4 bmse000737 3 7 1 29.3688 1 1 1 1 C11 bmse000737 3 7 1 29.3688 1 1 1 1 C3 bmse000737 3 7 1 29.3688 1 1 1 1 C2 bmse000737 3 7 1 29.3688 1 1 1 1 C7 bmse000737 3 7 1 29.3688 1 1 1 1 C8 bmse000737 3 7 1 29.3688 1 1 1 1 C6 bmse000737 3 7 1 29.3688 1 1 1 1 C9 bmse000737 3 7 1 29.3688 1 1 1 1 C5 bmse000737 3 7 1 29.3688 1 1 1 1 C10 bmse000737 3 7 1 29.3688 1 1 1 1 C4 bmse000737 3 8 1 29.2516 1 1 1 1 C11 bmse000737 3 8 1 29.2516 1 1 1 1 C3 bmse000737 3 8 1 29.2516 1 1 1 1 C2 bmse000737 3 8 1 29.2516 1 1 1 1 C7 bmse000737 3 8 1 29.2516 1 1 1 1 C8 bmse000737 3 8 1 29.2516 1 1 1 1 C6 bmse000737 3 8 1 29.2516 1 1 1 1 C9 bmse000737 3 8 1 29.2516 1 1 1 1 C5 bmse000737 3 8 1 29.2516 1 1 1 1 C10 bmse000737 3 8 1 29.2516 1 1 1 1 C4 bmse000737 3 9 1 29.0581 1 1 1 1 C11 bmse000737 3 9 1 29.0581 1 1 1 1 C3 bmse000737 3 9 1 29.0581 1 1 1 1 C2 bmse000737 3 9 1 29.0581 1 1 1 1 C7 bmse000737 3 9 1 29.0581 1 1 1 1 C8 bmse000737 3 9 1 29.0581 1 1 1 1 C6 bmse000737 3 9 1 29.0581 1 1 1 1 C9 bmse000737 3 9 1 29.0581 1 1 1 1 C5 bmse000737 3 9 1 29.0581 1 1 1 1 C10 bmse000737 3 9 1 29.0581 1 1 1 1 C4 bmse000737 3 10 1 24.67 1 1 1 1 C12 bmse000737 3 11 1 22.706 1 1 1 1 C11 bmse000737 3 11 1 22.706 1 1 1 1 C3 bmse000737 3 11 1 22.706 1 1 1 1 C2 bmse000737 3 11 1 22.706 1 1 1 1 C7 bmse000737 3 11 1 22.706 1 1 1 1 C8 bmse000737 3 11 1 22.706 1 1 1 1 C6 bmse000737 3 11 1 22.706 1 1 1 1 C9 bmse000737 3 11 1 22.706 1 1 1 1 C5 bmse000737 3 11 1 22.706 1 1 1 1 C10 bmse000737 3 11 1 22.706 1 1 1 1 C4 bmse000737 3 12 1 14.143 1 1 1 1 C1 bmse000737 3 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 bmse000737 _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' 6493.50649350649 bmse000737 4 2 C 13 'Full C' 29664.5950108848 bmse000737 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 bmse000737 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000737 4 2 bmse000737 4 3 bmse000737 4 4 bmse000737 4 5 bmse000737 4 6 bmse000737 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.348 bmse000737 4 1 2 33.902 bmse000737 4 2 ? ? bmse000737 4 2 2 31.958 bmse000737 4 3 ? ? bmse000737 4 3 2 29.583 bmse000737 4 4 1 1.628 bmse000737 4 4 2 24.616 bmse000737 4 5 ? ? bmse000737 4 5 2 22.673 bmse000737 4 6 1 0.877 bmse000737 4 6 2 14.144 bmse000737 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 2.348 1 1 1 1 H42 bmse000737 4 1 1 2.348 1 1 1 1 H43 bmse000737 4 1 2 33.902 1 1 1 1 C13 bmse000737 4 2 ? ? 1 1 1 1 ? bmse000737 4 2 2 31.958 1 1 1 1 C11 bmse000737 4 2 2 31.958 1 1 1 1 C3 bmse000737 4 2 2 31.958 1 1 1 1 C2 bmse000737 4 2 2 31.958 1 1 1 1 C7 bmse000737 4 2 2 31.958 1 1 1 1 C8 bmse000737 4 2 2 31.958 1 1 1 1 C6 bmse000737 4 2 2 31.958 1 1 1 1 C9 bmse000737 4 2 2 31.958 1 1 1 1 C5 bmse000737 4 2 2 31.958 1 1 1 1 C10 bmse000737 4 2 2 31.958 1 1 1 1 C4 bmse000737 4 3 ? ? 1 1 1 1 ? bmse000737 4 3 2 29.583 1 1 1 1 C11 bmse000737 4 3 2 29.583 1 1 1 1 C3 bmse000737 4 3 2 29.583 1 1 1 1 C2 bmse000737 4 3 2 29.583 1 1 1 1 C7 bmse000737 4 3 2 29.583 1 1 1 1 C8 bmse000737 4 3 2 29.583 1 1 1 1 C6 bmse000737 4 3 2 29.583 1 1 1 1 C9 bmse000737 4 3 2 29.583 1 1 1 1 C5 bmse000737 4 3 2 29.583 1 1 1 1 C10 bmse000737 4 3 2 29.583 1 1 1 1 C4 bmse000737 4 4 1 1.628 1 1 1 1 H40 bmse000737 4 4 1 1.628 1 1 1 1 H41 bmse000737 4 4 2 24.616 1 1 1 1 C12 bmse000737 4 5 ? ? 1 1 1 1 ? bmse000737 4 5 2 22.673 1 1 1 1 C11 bmse000737 4 5 2 22.673 1 1 1 1 C3 bmse000737 4 5 2 22.673 1 1 1 1 C2 bmse000737 4 5 2 22.673 1 1 1 1 C7 bmse000737 4 5 2 22.673 1 1 1 1 C8 bmse000737 4 5 2 22.673 1 1 1 1 C6 bmse000737 4 5 2 22.673 1 1 1 1 C9 bmse000737 4 5 2 22.673 1 1 1 1 C5 bmse000737 4 5 2 22.673 1 1 1 1 C10 bmse000737 4 5 2 22.673 1 1 1 1 C4 bmse000737 4 6 1 0.877 1 1 1 1 H19 bmse000737 4 6 1 0.877 1 1 1 1 H17 bmse000737 4 6 1 0.877 1 1 1 1 H18 bmse000737 4 6 2 14.144 1 1 1 1 C1 bmse000737 4 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000737 _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 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000737 5 2 C 13 'Full C' 29664.5950108848 bmse000737 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 bmse000737 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000737 5 2 bmse000737 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.3574 bmse000737 5 1 2 180.2647 bmse000737 5 2 1 1.6333 bmse000737 5 2 2 180.2647 bmse000737 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 2.3574 1 1 1 1 H42 bmse000737 5 1 1 2.3574 1 1 1 1 H43 bmse000737 5 1 2 180.2647 1 1 1 1 C14 bmse000737 5 2 1 1.6333 1 1 1 1 H40 bmse000737 5 2 1 1.6333 1 1 1 1 H41 bmse000737 5 2 2 180.2647 1 1 1 1 C14 bmse000737 5 stop_ save_