data_bmse000565 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000565 _Entry.Title cis_5_dodecenoic_acid _Entry.Version_type update _Entry.Submission_date 2008-12-19 _Entry.Accession_date 2008-12-19 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-12-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000565 _Entry.BMRB_internal_directory_name cis_5_dodecenoic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000565 2 Mark Anderson E. bmse000565 3 John Markley L. bmse000565 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 bmse000565 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000565 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse000565 '1H chemical shifts' 21 bmse000565 '1H chemical shifts' 21 bmse000565 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-12-19 2008-12-19 original BMRB 'Original spectra from MMC' bmse000565 2 . . 2009-01-28 2008-12-19 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000565 3 . . 2009-06-05 2008-12-19 update Author 'Updated data with new 13C reference' bmse000565 4 . . 2009-06-18 2008-12-19 update Author 'removed previous assignments,' bmse000565 5 . . 2009-06-18 2008-12-19 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000565 6 . . 2009-07-20 2008-12-19 update BMRB 'Updated the InChI string to match PubChem' bmse000565 7 . . 2010-02-17 2008-12-19 update Author 'updated peak lists and data because of new referencing' bmse000565 8 . . 2010-11-12 2008-12-19 update BMRB 'Reset sweep widths to those found in parameter files' bmse000565 9 . . 2010-11-12 2008-12-19 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000565 10 . . 2011-03-04 2008-12-19 update BMRB 'Fixed peak list ID issue' bmse000565 11 . . 2011-04-04 2008-12-19 update BMRB 'Added Provenance tag to chem_comp' bmse000565 12 . . 2011-04-11 2008-12-19 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000565 13 . . 2011-09-09 2008-12-19 update BMRB 'Brought up to date with latest Dictionary' bmse000565 14 . . 2011-09-20 2008-12-19 update BMRB 'Standardized Experiment_file data paths' bmse000565 15 . . 2011-10-14 2008-12-19 update BMRB 'Fixed erroneous data paths' bmse000565 16 . . 2011-12-14 2008-12-19 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000565 17 . . 2012-09-13 2008-12-19 update BMRB 'Added PubChem SID 85165345 to database loop' bmse000565 18 . . 2012-10-17 2008-12-19 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000565 19 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000565 20 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000565 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000565 _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. bmse000565 1 2 T. Barrett T. ? bmse000565 1 3 D. Benson D. A. bmse000565 1 4 S. Bryant S. H. bmse000565 1 5 K. Canese K. ? bmse000565 1 6 V. Chetvenin V. ? bmse000565 1 7 D. Church D. M. bmse000565 1 8 M. DiCuccio M. ? bmse000565 1 9 R. Edgar R. ? bmse000565 1 10 S. Federhen S. ? bmse000565 1 11 L. Geer L. Y. bmse000565 1 12 W. Helmberg W. ? bmse000565 1 13 Y. Kapustin Y. ? bmse000565 1 14 D. Kenton D. L. bmse000565 1 15 O. Khovayko O. ? bmse000565 1 16 D. Lipman D. J. bmse000565 1 17 T. Madden T. L. bmse000565 1 18 D. Maglott D. R. bmse000565 1 19 J. Ostell J. ? bmse000565 1 20 K. Pruitt K. D. bmse000565 1 21 G. Schuler G. D. bmse000565 1 22 L. Schriml L. M. bmse000565 1 23 E. Sequeira E. ? bmse000565 1 24 S. Sherry S. T. bmse000565 1 25 K. Sirotkin K. ? bmse000565 1 26 A. Souvorov A. ? bmse000565 1 27 G. Starchenko G. ? bmse000565 1 28 T. Suzek T. O. bmse000565 1 29 R. Tatusov R. ? bmse000565 1 30 T. Tatusova T. A. bmse000565 1 31 L. Bagner L. ? bmse000565 1 32 E. Yaschenko E. ? bmse000565 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000565 _Assembly.ID 1 _Assembly.Name 'cis-5-dodecenoic 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 cis-5-dodecenoic-acid 1 $cis-5-dodecenoic-acid yes native no no bmse000565 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cis-5-dodecenoic-acid _Entity.Sf_category entity _Entity.Sf_framecode cis-5-dodecenoic-acid _Entity.Entry_ID bmse000565 _Entity.ID 1 _Entity.Name cis-5-dodecenoic-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 bmse000565 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 bmse000565 _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 $cis-5-dodecenoic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000565 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 bmse000565 _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 $cis-5-dodecenoic-acid 'chemical synthesis' bmse000565 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 bmse000565 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'cis-5-dodecenoic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000565 _Chem_comp.InChI_code InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7- _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C12 H22 O2' _Chem_comp.Formula_weight 198.30188 _Chem_comp.Formula_mono_iso_wt_nat 198.1619799504 _Chem_comp.Formula_mono_iso_wt_13C 210.202238004 _Chem_comp.Formula_mono_iso_wt_15N 198.1619799504 _Chem_comp.Formula_mono_iso_wt_13C_15N 210.202238004 _Chem_comp.Image_file_name bmse000565.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000565.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 'cis-5-Dodecenoic acid' synonym bmse000565 1 '5Z-dodecenoic acid' synonym bmse000565 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/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7- ; INCHI na na bmse000565 1 InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7- INCHI ALATIS 3.003 bmse000565 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)-dodec-5-enoic acid' PUBCHEM_IUPAC_NAME bmse000565 1 '(Z)-dodec-5-enoic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000565 1 '(Z)-dodec-5-enoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000565 1 '(Z)-dodec-5-enoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000565 1 '(Z)-dodec-5-enoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000565 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCC=CCCCC(=O)O bmse000565 1 isomeric CCCCCC\C=C/CCCC(=O)O bmse000565 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 O13 O 2.5369 -1.5000 1 bmse000565 1 O14 O 3.4030 -3.0000 2 bmse000565 1 C4 C 8.5991 1.0000 3 bmse000565 1 C5 C 8.5991 0.0000 4 bmse000565 1 C3 C 9.4651 1.5000 5 bmse000565 1 C6 C 7.7331 -0.5000 6 bmse000565 1 C2 C 9.4651 2.5000 7 bmse000565 1 C7 C 7.7331 -1.5000 8 bmse000565 1 C9 C 6.0010 -1.5000 9 bmse000565 1 C10 C 5.1350 -2.0000 10 bmse000565 1 C8 C 6.8671 -2.0000 11 bmse000565 1 C1 C 10.3312 3.0000 12 bmse000565 1 C11 C 4.2690 -1.5000 13 bmse000565 1 C12 C 3.4030 -2.0000 14 bmse000565 1 H22 H 8.3871 1.5826 15 bmse000565 1 H23 H 7.9885 0.8923 16 bmse000565 1 H24 H 8.8112 -0.5826 17 bmse000565 1 H25 H 9.2097 0.1077 18 bmse000565 1 H20 H 10.0757 1.6077 19 bmse000565 1 H21 H 9.6772 0.9174 20 bmse000565 1 H26 H 7.1225 -0.6077 21 bmse000565 1 H27 H 7.5210 0.0826 22 bmse000565 1 H18 H 9.2531 3.0826 23 bmse000565 1 H19 H 8.8546 2.3923 24 bmse000565 1 H28 H 8.2700 -1.8100 25 bmse000565 1 H30 H 6.3996 -1.0251 26 bmse000565 1 H31 H 5.6025 -1.0251 27 bmse000565 1 H32 H 4.7365 -2.4749 28 bmse000565 1 H33 H 5.5335 -2.4749 29 bmse000565 1 H29 H 6.8671 -2.6200 30 bmse000565 1 H17 H 10.6412 2.4631 31 bmse000565 1 H16 H 10.8681 3.3100 32 bmse000565 1 H15 H 10.0212 3.5369 33 bmse000565 1 H34 H 4.6675 -1.0251 34 bmse000565 1 H35 H 3.8705 -1.0251 35 bmse000565 1 H36 H 2.0000 -1.8100 36 bmse000565 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O13 O1 BMRB bmse000565 1 O14 O2 BMRB bmse000565 1 C4 C3 BMRB bmse000565 1 C5 C4 BMRB bmse000565 1 C3 C5 BMRB bmse000565 1 C6 C6 BMRB bmse000565 1 C2 C7 BMRB bmse000565 1 C7 C8 BMRB bmse000565 1 C9 C9 BMRB bmse000565 1 C10 C10 BMRB bmse000565 1 C8 C11 BMRB bmse000565 1 C1 C12 BMRB bmse000565 1 C11 C13 BMRB bmse000565 1 C12 C14 BMRB bmse000565 1 H22 H15 BMRB bmse000565 1 H23 H16 BMRB bmse000565 1 H24 H17 BMRB bmse000565 1 H25 H18 BMRB bmse000565 1 H20 H19 BMRB bmse000565 1 H21 H20 BMRB bmse000565 1 H26 H21 BMRB bmse000565 1 H27 H22 BMRB bmse000565 1 H18 H23 BMRB bmse000565 1 H19 H24 BMRB bmse000565 1 H28 H25 BMRB bmse000565 1 H30 H26 BMRB bmse000565 1 H31 H27 BMRB bmse000565 1 H32 H28 BMRB bmse000565 1 H33 H29 BMRB bmse000565 1 H29 H30 BMRB bmse000565 1 H17 H31 BMRB bmse000565 1 H16 H32 BMRB bmse000565 1 H15 H33 BMRB bmse000565 1 H34 H34 BMRB bmse000565 1 H35 H35 BMRB bmse000565 1 H36 H36 BMRB bmse000565 1 O13 O13 ALATIS bmse000565 1 O14 O14 ALATIS bmse000565 1 C4 C4 ALATIS bmse000565 1 C5 C5 ALATIS bmse000565 1 C3 C3 ALATIS bmse000565 1 C6 C6 ALATIS bmse000565 1 C2 C2 ALATIS bmse000565 1 C7 C7 ALATIS bmse000565 1 C9 C9 ALATIS bmse000565 1 C10 C10 ALATIS bmse000565 1 C8 C8 ALATIS bmse000565 1 C1 C1 ALATIS bmse000565 1 C11 C11 ALATIS bmse000565 1 C12 C12 ALATIS bmse000565 1 H22 H22 ALATIS bmse000565 1 H23 H23 ALATIS bmse000565 1 H24 H24 ALATIS bmse000565 1 H25 H25 ALATIS bmse000565 1 H20 H20 ALATIS bmse000565 1 H21 H21 ALATIS bmse000565 1 H26 H26 ALATIS bmse000565 1 H27 H27 ALATIS bmse000565 1 H18 H18 ALATIS bmse000565 1 H19 H19 ALATIS bmse000565 1 H28 H28 ALATIS bmse000565 1 H30 H30 ALATIS bmse000565 1 H31 H31 ALATIS bmse000565 1 H32 H32 ALATIS bmse000565 1 H33 H33 ALATIS bmse000565 1 H29 H29 ALATIS bmse000565 1 H17 H17 ALATIS bmse000565 1 H16 H16 ALATIS bmse000565 1 H15 H15 ALATIS bmse000565 1 H34 H34 ALATIS bmse000565 1 H35 H35 ALATIS bmse000565 1 H36 H36 ALATIS bmse000565 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 O13 C12 bmse000565 1 2 covalent SING O13 H36 bmse000565 1 3 covalent DOUB O14 C12 bmse000565 1 4 covalent SING C4 C5 bmse000565 1 5 covalent SING C4 C3 bmse000565 1 6 covalent SING C4 H22 bmse000565 1 7 covalent SING C4 H23 bmse000565 1 8 covalent SING C5 C6 bmse000565 1 9 covalent SING C5 H24 bmse000565 1 10 covalent SING C5 H25 bmse000565 1 11 covalent SING C3 C2 bmse000565 1 12 covalent SING C3 H20 bmse000565 1 13 covalent SING C3 H21 bmse000565 1 14 covalent SING C6 C7 bmse000565 1 15 covalent SING C6 H26 bmse000565 1 16 covalent SING C6 H27 bmse000565 1 17 covalent SING C2 C1 bmse000565 1 18 covalent SING C2 H18 bmse000565 1 19 covalent SING C2 H19 bmse000565 1 20 covalent DOUB C7 C8 bmse000565 1 21 covalent SING C7 H28 bmse000565 1 22 covalent SING C9 C10 bmse000565 1 23 covalent SING C9 C8 bmse000565 1 24 covalent SING C9 H30 bmse000565 1 25 covalent SING C9 H31 bmse000565 1 26 covalent SING C10 C11 bmse000565 1 27 covalent SING C10 H32 bmse000565 1 28 covalent SING C10 H33 bmse000565 1 29 covalent SING C8 H29 bmse000565 1 30 covalent SING C1 H17 bmse000565 1 31 covalent SING C1 H16 bmse000565 1 32 covalent SING C1 H15 bmse000565 1 33 covalent SING C11 C12 bmse000565 1 34 covalent SING C11 H34 bmse000565 1 35 covalent SING C11 H35 bmse000565 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 85165345 sid 'cis-5-dodecenoic acid' 'matching entry' bmse000565 1 no PubChem 5312378 cid 'cis-5-dodecenoic acid' 'matching entry' bmse000565 1 no PubChem 24868157 sid 'cis-5-dodecenoic acid' 'matching entry' bmse000565 1 no PubChem 7982145 sid 'cis-5-dodecenoic acid' 'matching entry' bmse000565 1 no PubChem 39341991 sid 'cis-5-dodecenoic acid' 'matching entry' bmse000565 1 no Sigma-Aldrich 445029_ALDRICH ? 'cis-5-dodecenoic acid' 'matching entry' bmse000565 1 no LipidMAPS LMFA01030226 ? 'cis-5-dodecenoic acid' 'matching entry' bmse000565 1 no ChemSpider 4471803 ? 'cis-5-dodecenoic acid' 'matching entry' bmse000565 1 yes MMCD cq_10669 ? 'cis-5-dodecenoic acid' 'matching entry' bmse000565 1 yes MDL MFCD00239341 ? 'cis-5-dodecenoic acid' 'matching entry' bmse000565 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 bmse000565 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000565 _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 'cis-5-dodecenoic acid' 'natural abundance' 1 $cis-5-dodecenoic-acid Solute Saturated 1 Sigma 'cis-5-dodecenoic acid' n/a bmse000565 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000565 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000565 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 bmse000565 _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 bmse000565 1 temperature 298 K bmse000565 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000565 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000565 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000565 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000565 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000565 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000565 2 Processing bmse000565 2 'Data analysis' bmse000565 2 'Peak picking' bmse000565 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000565 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000565 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000565 3 'Peak picking' bmse000565 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000565 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000565 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000565 4 'Peak picking' bmse000565 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000565 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000565 _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_400 bmse000565 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000565 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000565 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000565 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000565 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000565 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000565 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000565 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000565 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000565 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000565 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000565 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000565 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000565 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000565 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000565 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000565 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000565 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000565 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000565 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000565 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000565 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000565 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000565 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 bmse000565 _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 bmse000565 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000565 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 bmse000565 _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 bmse000565 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000565 1 3 '1D 13C' 1 $sample_1 bmse000565 1 4 '1D DEPT90' 1 $sample_1 bmse000565 1 5 '1D DEPT135' 1 $sample_1 bmse000565 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000565 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000565 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000565 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000565 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 C4 C 13 32.066 4 C3 bmse000565 1 2 1 1 1 C5 C 13 29.958 4 C4 bmse000565 1 3 1 1 1 C3 C 13 29.288 4 C5 bmse000565 1 4 1 1 1 C6 C 13 27.549 1 C6 bmse000565 1 5 1 1 1 C2 C 13 22.952 1 C7 bmse000565 1 6 1 1 1 C7 C 13 131.694 1 C8 bmse000565 1 7 1 1 1 C9 C 13 26.725 1 C9 bmse000565 1 8 1 1 1 C10 C 13 24.895 1 C10 bmse000565 1 9 1 1 1 C8 C 13 128.413 1 C11 bmse000565 1 10 1 1 1 C1 C 13 14.399 1 C12 bmse000565 1 11 1 1 1 C11 C 13 33.713 1 C13 bmse000565 1 12 1 1 1 C12 C 13 180.429 1 C14 bmse000565 1 13 1 1 1 H22 H 1 1.275 4 H15 bmse000565 1 14 1 1 1 H23 H 1 1.275 4 H16 bmse000565 1 15 1 1 1 H24 H 1 1.275 4 H17 bmse000565 1 16 1 1 1 H25 H 1 1.275 4 H18 bmse000565 1 17 1 1 1 H20 H 1 1.275 4 H19 bmse000565 1 18 1 1 1 H21 H 1 1.275 4 H20 bmse000565 1 19 1 1 1 H26 H 1 2.005 1 H21 bmse000565 1 20 1 1 1 H27 H 1 2.005 1 H22 bmse000565 1 21 1 1 1 H18 H 1 1.275 4 H23 bmse000565 1 22 1 1 1 H19 H 1 1.275 4 H24 bmse000565 1 23 1 1 1 H28 H 1 5.418 1 H25 bmse000565 1 24 1 1 1 H30 H 1 2.091 1 H26 bmse000565 1 25 1 1 1 H31 H 1 2.091 1 H27 bmse000565 1 26 1 1 1 H32 H 1 1.696 1 H28 bmse000565 1 27 1 1 1 H33 H 1 1.696 1 H29 bmse000565 1 28 1 1 1 H29 H 1 5.310 1 H30 bmse000565 1 29 1 1 1 H17 H 1 0.880 1 H31 bmse000565 1 30 1 1 1 H16 H 1 0.880 1 H32 bmse000565 1 31 1 1 1 H15 H 1 0.880 1 H33 bmse000565 1 32 1 1 1 H34 H 1 2.359 1 H34 bmse000565 1 33 1 1 1 H35 H 1 2.359 1 H35 bmse000565 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 bmse000565 1 1 2 bmse000565 1 1 3 bmse000565 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 bmse000565 _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' 4807.69230769231 bmse000565 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000565 1 4 $software_4 bmse000565 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000565 1 2 bmse000565 1 3 bmse000565 1 4 bmse000565 1 5 bmse000565 1 6 bmse000565 1 7 bmse000565 1 8 bmse000565 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000565 1 2 1 integration bmse000565 1 3 2 integration bmse000565 1 4 2 integration bmse000565 1 5 2 integration bmse000565 1 6 2 integration bmse000565 1 7 8 integration bmse000565 1 8 3 integration bmse000565 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 5.421 m bmse000565 1 2 1 5.313 m bmse000565 1 3 1 2.362 t bmse000565 1 4 1 2.094 q bmse000565 1 5 1 2.008 q bmse000565 1 6 1 1.699 qn bmse000565 1 7 1 1.278 m bmse000565 1 8 1 0.883 t bmse000565 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.421 1 1 1 H28 ? bmse000565 1 2 1 5.313 1 1 1 H29 ? bmse000565 1 3 1 2.362 1 1 1 H34 ? bmse000565 1 3 1 2.362 1 1 1 H35 ? bmse000565 1 4 1 2.094 1 1 1 H30 ? bmse000565 1 4 1 2.094 1 1 1 H31 ? bmse000565 1 5 1 2.008 1 1 1 H26 ? bmse000565 1 5 1 2.008 1 1 1 H27 ? bmse000565 1 6 1 1.699 1 1 1 H32 ? bmse000565 1 6 1 1.699 1 1 1 H33 ? bmse000565 1 7 1 1.278 1 1 1 H22 'broad peak' bmse000565 1 7 1 1.278 1 1 1 H23 'broad peak' bmse000565 1 7 1 1.278 1 1 1 H24 'broad peak' bmse000565 1 7 1 1.278 1 1 1 H25 'broad peak' bmse000565 1 7 1 1.278 1 1 1 H20 'broad peak' bmse000565 1 7 1 1.278 1 1 1 H21 'broad peak' bmse000565 1 7 1 1.278 1 1 1 H18 'broad peak' bmse000565 1 7 1 1.278 1 1 1 H19 'broad peak' bmse000565 1 8 1 0.883 1 1 1 H17 ? bmse000565 1 8 1 0.883 1 1 1 H16 ? bmse000565 1 8 1 0.883 1 1 1 H15 ? bmse000565 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000565 1 2 bmse000565 1 3 bmse000565 1 4 bmse000565 1 5 bmse000565 1 6 bmse000565 1 7 bmse000565 1 8 bmse000565 1 9 bmse000565 1 10 bmse000565 1 11 bmse000565 1 12 bmse000565 1 13 bmse000565 1 14 bmse000565 1 15 bmse000565 1 16 bmse000565 1 17 bmse000565 1 18 bmse000565 1 19 bmse000565 1 20 bmse000565 1 21 bmse000565 1 22 bmse000565 1 23 bmse000565 1 24 bmse000565 1 25 bmse000565 1 26 bmse000565 1 27 bmse000565 1 28 bmse000565 1 29 bmse000565 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 1.010 Height bmse000565 1 2 2.191 Height bmse000565 1 3 3.531 Height bmse000565 1 4 1.969 Height bmse000565 1 5 1.793 Height bmse000565 1 6 3.463 Height bmse000565 1 7 2.248 Height bmse000565 1 8 1.078 Height bmse000565 1 9 7.800 Height bmse000565 1 10 15.308 Height bmse000565 1 11 9.098 Height bmse000565 1 12 2.786 Height bmse000565 1 13 8.399 Height bmse000565 1 14 9.032 Height bmse000565 1 15 3.578 Height bmse000565 1 16 2.495 Height bmse000565 1 17 7.077 Height bmse000565 1 18 7.710 Height bmse000565 1 19 3.067 Height bmse000565 1 20 2.239 Height bmse000565 1 21 7.497 Height bmse000565 1 22 10.519 Height bmse000565 1 23 6.751 Height bmse000565 1 24 1.799 Height bmse000565 1 25 11.506 Height bmse000565 1 26 17.898 Height bmse000565 1 27 7.711 Height bmse000565 1 28 18.814 Height bmse000565 1 29 8.672 Height bmse000565 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 5.453 bmse000565 1 2 1 5.435 bmse000565 1 3 1 5.407 bmse000565 1 4 1 5.390 bmse000565 1 5 1 5.349 bmse000565 1 6 1 5.331 bmse000565 1 7 1 5.304 bmse000565 1 8 1 5.286 bmse000565 1 9 1 2.381 bmse000565 1 10 1 2.363 bmse000565 1 11 1 2.343 bmse000565 1 12 1 2.125 bmse000565 1 13 1 2.107 bmse000565 1 14 1 2.088 bmse000565 1 15 1 2.071 bmse000565 1 16 1 2.035 bmse000565 1 17 1 2.019 bmse000565 1 18 1 2.002 bmse000565 1 19 1 1.985 bmse000565 1 20 1 1.737 bmse000565 1 21 1 1.717 bmse000565 1 22 1 1.699 bmse000565 1 23 1 1.681 bmse000565 1 24 1 1.662 bmse000565 1 25 1 1.301 bmse000565 1 26 1 1.277 bmse000565 1 27 1 0.899 bmse000565 1 28 1 0.882 bmse000565 1 29 1 0.866 bmse000565 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 bmse000565 _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' 24038.4615384615 bmse000565 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000565 2 4 $software_4 bmse000565 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000565 2 2 bmse000565 2 3 bmse000565 2 4 bmse000565 2 5 bmse000565 2 6 bmse000565 2 7 bmse000565 2 8 bmse000565 2 9 bmse000565 2 10 bmse000565 2 11 bmse000565 2 12 bmse000565 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 1 180.142 bmse000565 2 2 1 131.407 bmse000565 2 3 1 128.126 bmse000565 2 4 1 33.426 bmse000565 2 5 1 31.779 bmse000565 2 6 1 29.671 bmse000565 2 7 1 29.001 bmse000565 2 8 1 27.262 bmse000565 2 9 1 26.438 bmse000565 2 10 1 24.608 bmse000565 2 11 1 22.665 bmse000565 2 12 1 14.112 bmse000565 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 180.142 1 1 1 C12 bmse000565 2 2 1 131.407 1 1 1 C7 bmse000565 2 3 1 128.126 1 1 1 C8 bmse000565 2 4 1 33.426 1 1 1 C11 bmse000565 2 5 1 31.779 1 1 1 C4 bmse000565 2 5 1 31.779 1 1 1 C5 bmse000565 2 5 1 31.779 1 1 1 C3 bmse000565 2 6 1 29.671 1 1 1 C4 bmse000565 2 6 1 29.671 1 1 1 C5 bmse000565 2 6 1 29.671 1 1 1 C3 bmse000565 2 7 1 29.001 1 1 1 C4 bmse000565 2 7 1 29.001 1 1 1 C5 bmse000565 2 7 1 29.001 1 1 1 C3 bmse000565 2 8 1 27.262 1 1 1 C6 bmse000565 2 9 1 26.438 1 1 1 C9 bmse000565 2 10 1 24.608 1 1 1 C10 bmse000565 2 11 1 22.665 1 1 1 C2 bmse000565 2 12 1 14.112 1 1 1 C1 bmse000565 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000565 2 2 bmse000565 2 3 bmse000565 2 4 bmse000565 2 5 bmse000565 2 6 bmse000565 2 7 bmse000565 2 8 bmse000565 2 9 bmse000565 2 10 bmse000565 2 11 bmse000565 2 12 bmse000565 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 24.310 Height bmse000565 2 2 99.001 Height bmse000565 2 3 91.298 Height bmse000565 2 4 92.486 Height bmse000565 2 5 78.833 Height bmse000565 2 6 84.929 Height bmse000565 2 7 87.363 Height bmse000565 2 8 89.830 Height bmse000565 2 9 99.094 Height bmse000565 2 10 83.712 Height bmse000565 2 11 66.007 Height bmse000565 2 12 57.938 Height bmse000565 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 1 180.140 bmse000565 2 2 1 131.421 bmse000565 2 3 1 128.138 bmse000565 2 4 1 33.447 bmse000565 2 5 1 31.792 bmse000565 2 6 1 29.686 bmse000565 2 7 1 29.022 bmse000565 2 8 1 27.284 bmse000565 2 9 1 26.457 bmse000565 2 10 1 24.627 bmse000565 2 11 1 22.686 bmse000565 2 12 1 14.134 bmse000565 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 bmse000565 _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' 24038.4615384615 bmse000565 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000565 3 4 $software_4 bmse000565 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000565 3 2 bmse000565 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 1 131.408 bmse000565 3 2 1 128.127 bmse000565 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 131.408 1 1 1 C7 bmse000565 3 2 1 128.127 1 1 1 C8 bmse000565 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 bmse000565 _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' 24038.4615384615 bmse000565 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000565 4 4 $software_4 bmse000565 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000565 4 2 bmse000565 4 3 bmse000565 4 4 bmse000565 4 5 bmse000565 4 6 bmse000565 4 7 bmse000565 4 8 bmse000565 4 9 bmse000565 4 10 bmse000565 4 11 bmse000565 4 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 1 131.413 positive bmse000565 4 2 1 128.132 positive bmse000565 4 3 1 33.432 negative bmse000565 4 4 1 31.785 negative bmse000565 4 5 1 29.677 negative bmse000565 4 6 1 29.007 negative bmse000565 4 7 1 27.268 negative bmse000565 4 8 1 26.444 negative bmse000565 4 9 1 24.614 negative bmse000565 4 10 1 22.671 negative bmse000565 4 11 1 14.118 positive bmse000565 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 131.413 1 1 1 C7 bmse000565 4 2 1 128.132 1 1 1 C8 bmse000565 4 3 1 33.432 1 1 1 C11 bmse000565 4 4 1 31.785 1 1 1 C4 bmse000565 4 4 1 31.785 1 1 1 C5 bmse000565 4 4 1 31.785 1 1 1 C3 bmse000565 4 5 1 29.677 1 1 1 C4 bmse000565 4 5 1 29.677 1 1 1 C5 bmse000565 4 5 1 29.677 1 1 1 C3 bmse000565 4 6 1 29.007 1 1 1 C4 bmse000565 4 6 1 29.007 1 1 1 C5 bmse000565 4 6 1 29.007 1 1 1 C3 bmse000565 4 7 1 27.268 1 1 1 C6 bmse000565 4 8 1 26.444 1 1 1 C9 bmse000565 4 9 1 24.614 1 1 1 C10 bmse000565 4 10 1 22.671 1 1 1 C2 bmse000565 4 11 1 14.118 1 1 1 C1 bmse000565 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000565 _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' 4807.69230769231 bmse000565 5 2 C 13 'Full C' 17706.9499778663 bmse000565 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 bmse000565 5 3 $software_3 bmse000565 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000565 5 2 bmse000565 5 3 bmse000565 5 4 bmse000565 5 5 bmse000565 5 6 bmse000565 5 7 bmse000565 5 8 bmse000565 5 9 bmse000565 5 10 bmse000565 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 5.420 bmse000565 5 1 2 131.535 bmse000565 5 2 1 5.315 bmse000565 5 2 2 128.233 bmse000565 5 3 1 2.361 bmse000565 5 3 2 33.536 bmse000565 5 4 1 1.271 bmse000565 5 4 2 31.929 bmse000565 5 5 1 1.305 bmse000565 5 5 2 29.484 bmse000565 5 6 1 2.009 bmse000565 5 6 2 27.438 bmse000565 5 7 1 2.098 bmse000565 5 7 2 26.582 bmse000565 5 8 1 1.698 bmse000565 5 8 2 24.738 bmse000565 5 9 1 1.275 bmse000565 5 9 2 22.687 bmse000565 5 10 1 0.882 bmse000565 5 10 2 14.212 bmse000565 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.420 1 1 1 H28 ? bmse000565 5 1 2 131.535 1 1 1 C7 ? bmse000565 5 2 1 5.315 1 1 1 H29 'Long range coupling with peak(s) to c9' bmse000565 5 2 2 128.233 1 1 1 C8 ? bmse000565 5 3 1 2.361 1 1 1 H34 ? bmse000565 5 3 1 2.361 1 1 1 H35 ? bmse000565 5 3 2 33.536 1 1 1 C11 ? bmse000565 5 4 1 1.271 1 1 1 H22 ? bmse000565 5 4 1 1.271 1 1 1 H23 ? bmse000565 5 4 1 1.271 1 1 1 H24 ? bmse000565 5 4 1 1.271 1 1 1 H25 ? bmse000565 5 4 1 1.271 1 1 1 H20 ? bmse000565 5 4 1 1.271 1 1 1 H21 ? bmse000565 5 4 1 1.271 1 1 1 H18 ? bmse000565 5 4 1 1.271 1 1 1 H19 ? bmse000565 5 4 2 31.929 1 1 1 C4 ? bmse000565 5 4 2 31.929 1 1 1 C5 ? bmse000565 5 4 2 31.929 1 1 1 C3 ? bmse000565 5 5 1 1.305 1 1 1 H22 ? bmse000565 5 5 1 1.305 1 1 1 H23 ? bmse000565 5 5 1 1.305 1 1 1 H24 ? bmse000565 5 5 1 1.305 1 1 1 H25 ? bmse000565 5 5 1 1.305 1 1 1 H20 ? bmse000565 5 5 1 1.305 1 1 1 H21 ? bmse000565 5 5 1 1.305 1 1 1 H18 ? bmse000565 5 5 1 1.305 1 1 1 H19 ? bmse000565 5 5 2 29.484 1 1 1 C4 ? bmse000565 5 5 2 29.484 1 1 1 C5 ? bmse000565 5 5 2 29.484 1 1 1 C3 ? bmse000565 5 6 1 2.009 1 1 1 H26 ? bmse000565 5 6 1 2.009 1 1 1 H27 ? bmse000565 5 6 2 27.438 1 1 1 C6 ? bmse000565 5 7 1 2.098 1 1 1 H30 ? bmse000565 5 7 1 2.098 1 1 1 H31 ? bmse000565 5 7 2 26.582 1 1 1 C9 ? bmse000565 5 8 1 1.698 1 1 1 H32 ? bmse000565 5 8 1 1.698 1 1 1 H33 ? bmse000565 5 8 2 24.738 1 1 1 C10 'Long range coupling with peak(s) to c9,13' bmse000565 5 9 1 1.275 1 1 1 H22 ? bmse000565 5 9 1 1.275 1 1 1 H23 ? bmse000565 5 9 1 1.275 1 1 1 H24 ? bmse000565 5 9 1 1.275 1 1 1 H25 ? bmse000565 5 9 1 1.275 1 1 1 H20 ? bmse000565 5 9 1 1.275 1 1 1 H21 ? bmse000565 5 9 1 1.275 1 1 1 H18 ? bmse000565 5 9 1 1.275 1 1 1 H19 ? bmse000565 5 9 2 22.687 1 1 1 C2 ? bmse000565 5 10 1 0.882 1 1 1 H17 ? bmse000565 5 10 1 0.882 1 1 1 H16 ? bmse000565 5 10 1 0.882 1 1 1 H15 ? bmse000565 5 10 2 14.212 1 1 1 C1 'Long range coupling with peak(s) to c7' bmse000565 5 stop_ save_