data_bmse000572 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000572 _Entry.Title 2_hydroxyoctanoic_acid _Entry.Version_type update _Entry.Submission_date 2009-01-27 _Entry.Accession_date 2009-01-27 _Entry.Last_release_date 2012-10-24 _Entry.Original_release_date 2009-01-27 _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/BMSE000572 _Entry.BMRB_internal_directory_name 2_hydroxyoctanoic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000572 2 Mark Anderson E. bmse000572 3 John Markley L. bmse000572 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 bmse000572 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000572 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 8 bmse000572 '1H chemical shifts' 16 bmse000572 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 . . 2009-01-27 2009-01-27 original BMRB 'Original spectra from MMC' bmse000572 2 . . 2009-06-09 2009-01-27 update Author 'Fixing Assembly and Entity saveframe' bmse000572 3 . . 2009-07-17 2009-01-27 update Author 'Assignments by na ?' bmse000572 4 . . 2009-07-20 2009-01-27 update BMRB 'Updated the InChI string to match PubChem' bmse000572 5 . . 2010-11-12 2009-01-27 update BMRB 'Reset sweep widths to those found in parameter files' bmse000572 6 . . 2010-11-12 2009-01-27 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000572 7 . . 2010-11-30 2009-01-27 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000572 8 . . 2011-03-04 2009-01-27 update BMRB 'Fixed peak list ID issue' bmse000572 9 . . 2011-04-04 2009-01-27 update BMRB 'Added Provenance tag to chem_comp' bmse000572 10 . . 2011-04-11 2009-01-27 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000572 11 . . 2011-09-09 2009-01-27 update BMRB 'Brought up to date with latest Dictionary' bmse000572 12 . . 2011-09-20 2009-01-27 update BMRB 'Standardized Experiment_file data paths' bmse000572 13 . . 2011-10-14 2009-01-27 update BMRB 'Fixed erroneous data paths' bmse000572 14 . . 2011-12-14 2009-01-27 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000572 15 . . 2012-06-14 2009-01-27 update BMRB 'removed existing assignments, existing spectral peaks' bmse000572 16 . . 2012-06-14 2009-01-27 update BMRB 'Updating transitions; fixed peak description' bmse000572 17 . . 2012-06-19 2009-01-27 update BMRB 'removed existing assignments, existing spectral peaks' bmse000572 18 . . 2012-06-19 2009-01-27 update BMRB 'Updating transitions; fixed peak description' bmse000572 19 . . 2012-09-13 2009-01-27 update BMRB 'Added PubChem SID 85165352 to database loop' bmse000572 20 . . 2012-10-17 2009-01-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000572 21 . . 2012-10-24 2009-01-27 update BMRB 'removed existing assignments, existing spectral peaks' bmse000572 22 . . 2012-10-24 2009-01-27 update BMRB 'Updating assignments with fixed assignment file' bmse000572 23 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000572 24 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000572 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000572 _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. bmse000572 1 2 T. Barrett T. ? bmse000572 1 3 D. Benson D. A. bmse000572 1 4 S. Bryant S. H. bmse000572 1 5 K. Canese K. ? bmse000572 1 6 V. Chetvenin V. ? bmse000572 1 7 D. Church D. M. bmse000572 1 8 M. DiCuccio M. ? bmse000572 1 9 R. Edgar R. ? bmse000572 1 10 S. Federhen S. ? bmse000572 1 11 L. Geer L. Y. bmse000572 1 12 W. Helmberg W. ? bmse000572 1 13 Y. Kapustin Y. ? bmse000572 1 14 D. Kenton D. L. bmse000572 1 15 O. Khovayko O. ? bmse000572 1 16 D. Lipman D. J. bmse000572 1 17 T. Madden T. L. bmse000572 1 18 D. Maglott D. R. bmse000572 1 19 J. Ostell J. ? bmse000572 1 20 K. Pruitt K. D. bmse000572 1 21 G. Schuler G. D. bmse000572 1 22 L. Schriml L. M. bmse000572 1 23 E. Sequeira E. ? bmse000572 1 24 S. Sherry S. T. bmse000572 1 25 K. Sirotkin K. ? bmse000572 1 26 A. Souvorov A. ? bmse000572 1 27 G. Starchenko G. ? bmse000572 1 28 T. Suzek T. O. bmse000572 1 29 R. Tatusov R. ? bmse000572 1 30 T. Tatusova T. A. bmse000572 1 31 L. Bagner L. ? bmse000572 1 32 E. Yaschenko E. ? bmse000572 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000572 _Assembly.ID 1 _Assembly.Name '2-hydroxyoctanoic 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 2-hydroxyoctanoic-acid 1 $2-hydroxyoctanoic-acid yes native no no bmse000572 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2-hydroxyoctanoic-acid _Entity.Sf_category entity _Entity.Sf_framecode 2-hydroxyoctanoic-acid _Entity.Entry_ID bmse000572 _Entity.ID 1 _Entity.Name 2-hydroxyoctanoic-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 bmse000572 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 bmse000572 _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 $2-hydroxyoctanoic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000572 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 bmse000572 _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 $2-hydroxyoctanoic-acid 'chemical synthesis' bmse000572 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 bmse000572 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '2-hydroxyoctanoic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000572 _Chem_comp.InChI_code InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H16 O3' _Chem_comp.Formula_weight 160.21084 _Chem_comp.Formula_mono_iso_wt_nat 160.1099443799 _Chem_comp.Formula_mono_iso_wt_13C 168.1367830823 _Chem_comp.Formula_mono_iso_wt_15N 160.1099443799 _Chem_comp.Formula_mono_iso_wt_13C_15N 168.1367830823 _Chem_comp.Image_file_name bmse000572.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000572.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 '2-hydroxy caprylic acid' synonym bmse000572 1 'alpha-Hydroxycaprylic acid' synonym bmse000572 1 '2-hydroxy-octanoic acid' synonym bmse000572 1 '()-2-Hydroxycaprylic acid' synonym bmse000572 1 '()-2-Hydroxyoctanoic acid' synonym bmse000572 1 '2-Hydroxyoctanoic acid' synonym bmse000572 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/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) INCHI na na bmse000572 1 InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1 INCHI ALATIS 3.003 bmse000572 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 '2-hydroxyoctanoic acid' PUBCHEM_IUPAC_NAME bmse000572 1 '2-hydroxycaprylic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000572 1 '2-hydroxyoctanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000572 1 '2-hydroxyoctanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000572 1 '2-hydroxyoctanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000572 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCC(C(=O)O)O bmse000572 1 isomeric CCCCCCC(C(=O)O)O bmse000572 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 O9 O 7.1962 -1.0950 1 bmse000572 1 O10 O 8.9282 -0.0950 2 bmse000572 1 O11 O 8.0622 1.4050 3 bmse000572 1 C5 C 5.4641 -0.0950 4 bmse000572 1 C4 C 4.5981 0.4050 5 bmse000572 1 C3 C 3.7321 -0.0950 6 bmse000572 1 C6 C 6.3301 0.4050 7 bmse000572 1 C2 C 2.8660 0.4050 8 bmse000572 1 C7 C 7.1962 -0.0950 9 bmse000572 1 C1 C 2.0000 -0.0950 10 bmse000572 1 C8 C 8.0622 0.4050 11 bmse000572 1 H21 H 5.0656 -0.5699 12 bmse000572 1 H22 H 5.8626 -0.5699 13 bmse000572 1 H19 H 4.9966 0.8799 14 bmse000572 1 H20 H 4.1996 0.8799 15 bmse000572 1 H23 H 6.7287 0.8799 16 bmse000572 1 H24 H 5.9316 0.8799 17 bmse000572 1 H17 H 3.3335 -0.5699 18 bmse000572 1 H18 H 4.1306 -0.5699 19 bmse000572 1 H15 H 3.2646 0.8799 20 bmse000572 1 H16 H 2.4675 0.8799 21 bmse000572 1 H25 H 6.4600 -0.5200 22 bmse000572 1 H14 H 1.6900 0.4419 23 bmse000572 1 H12 H 1.4631 -0.4050 24 bmse000572 1 H13 H 2.3100 -0.6319 25 bmse000572 1 H26 H 6.6592 -1.4050 26 bmse000572 1 H27 H 9.4651 0.2150 27 bmse000572 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O9 O1 BMRB bmse000572 1 O10 O2 BMRB bmse000572 1 O11 O3 BMRB bmse000572 1 C5 C4 BMRB bmse000572 1 C4 C5 BMRB bmse000572 1 C3 C6 BMRB bmse000572 1 C6 C7 BMRB bmse000572 1 C2 C8 BMRB bmse000572 1 C7 C9 BMRB bmse000572 1 C1 C10 BMRB bmse000572 1 C8 C11 BMRB bmse000572 1 H21 H12 BMRB bmse000572 1 H22 H13 BMRB bmse000572 1 H19 H14 BMRB bmse000572 1 H20 H15 BMRB bmse000572 1 H23 H16 BMRB bmse000572 1 H24 H17 BMRB bmse000572 1 H17 H18 BMRB bmse000572 1 H18 H19 BMRB bmse000572 1 H15 H20 BMRB bmse000572 1 H16 H21 BMRB bmse000572 1 H25 H22 BMRB bmse000572 1 H14 H23 BMRB bmse000572 1 H12 H24 BMRB bmse000572 1 H13 H25 BMRB bmse000572 1 H26 H26 BMRB bmse000572 1 H27 H27 BMRB bmse000572 1 O9 O9 ALATIS bmse000572 1 O10 O10 ALATIS bmse000572 1 O11 O11 ALATIS bmse000572 1 C5 C5 ALATIS bmse000572 1 C4 C4 ALATIS bmse000572 1 C3 C3 ALATIS bmse000572 1 C6 C6 ALATIS bmse000572 1 C2 C2 ALATIS bmse000572 1 C7 C7 ALATIS bmse000572 1 C1 C1 ALATIS bmse000572 1 C8 C8 ALATIS bmse000572 1 H21 H21 ALATIS bmse000572 1 H22 H22 ALATIS bmse000572 1 H19 H19 ALATIS bmse000572 1 H20 H20 ALATIS bmse000572 1 H23 H23 ALATIS bmse000572 1 H24 H24 ALATIS bmse000572 1 H17 H17 ALATIS bmse000572 1 H18 H18 ALATIS bmse000572 1 H15 H15 ALATIS bmse000572 1 H16 H16 ALATIS bmse000572 1 H25 H25 ALATIS bmse000572 1 H14 H14 ALATIS bmse000572 1 H12 H12 ALATIS bmse000572 1 H13 H13 ALATIS bmse000572 1 H26 H26 ALATIS bmse000572 1 H27 H27 ALATIS bmse000572 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 O9 C7 bmse000572 1 2 covalent SING O9 H26 bmse000572 1 3 covalent SING O10 C8 bmse000572 1 4 covalent SING O10 H27 bmse000572 1 5 covalent DOUB O11 C8 bmse000572 1 6 covalent SING C5 C4 bmse000572 1 7 covalent SING C5 C6 bmse000572 1 8 covalent SING C5 H21 bmse000572 1 9 covalent SING C5 H22 bmse000572 1 10 covalent SING C4 C3 bmse000572 1 11 covalent SING C4 H19 bmse000572 1 12 covalent SING C4 H20 bmse000572 1 13 covalent SING C3 C2 bmse000572 1 14 covalent SING C3 H17 bmse000572 1 15 covalent SING C3 H18 bmse000572 1 16 covalent SING C6 C7 bmse000572 1 17 covalent SING C6 H23 bmse000572 1 18 covalent SING C6 H24 bmse000572 1 19 covalent SING C2 C1 bmse000572 1 20 covalent SING C2 H15 bmse000572 1 21 covalent SING C2 H16 bmse000572 1 22 covalent SING C7 C8 bmse000572 1 23 covalent SING C7 H25 bmse000572 1 24 covalent SING C1 H14 bmse000572 1 25 covalent SING C1 H12 bmse000572 1 26 covalent SING C1 H13 bmse000572 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 85165352 sid '2-hydroxyoctanoic acid' 'matching entry' bmse000572 1 no PubChem 94180 cid '2-hydroxyoctanoic acid' 'matching entry' bmse000572 1 no PubChem 7850119 sid '2-hydroxyoctanoic acid' 'matching entry' bmse000572 1 no PubChem 24895793 sid '2-hydroxyoctanoic acid' 'matching entry' bmse000572 1 no PubChem 448120 sid '2-hydroxyoctanoic acid' 'matching entry' bmse000572 1 no PubChem 4337130 sid '2-hydroxyoctanoic acid' 'matching entry' bmse000572 1 no PubChem 10341251 sid '2-hydroxyoctanoic acid' 'matching entry' bmse000572 1 no 'CAS Registry' 617-73-2 'registry number' '2-hydroxyoctanoic acid' 'matching entry' bmse000572 1 no Sigma-Aldrich H7396_SIGMA ? '2-hydroxyoctanoic acid' 'matching entry' bmse000572 1 no LipidMAPS LMFA01050020 ? '2-hydroxyoctanoic acid' 'matching entry' bmse000572 1 no ChemDB 6663575 ? '2-hydroxyoctanoic acid' 'matching entry' bmse000572 1 no DTP/NCI 189703 ? '2-hydroxyoctanoic acid' 'matching entry' bmse000572 1 no NIST 307408307 ? '2-hydroxyoctanoic acid' 'matching entry' bmse000572 1 yes MMCD cq_10757 ? '2-hydroxyoctanoic acid' 'matching entry' bmse000572 1 yes MDL MFCD00014410 ? '2-hydroxyoctanoic acid' 'matching entry' bmse000572 1 no PDB HOC 'Chemical Component' '2-hydroxyoctanoic acid' 'matching entry' bmse000572 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 bmse000572 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000572 _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 '2-hydroxyoctanoic acid' 'natural abundance' 1 $2-hydroxyoctanoic-acid Solute 100 mM sigma '2-hydroxyoctanoic acid' n/a bmse000572 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000572 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000572 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000572 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000572 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 bmse000572 _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 7.4 pH bmse000572 1 temperature 298 K bmse000572 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000572 _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' bmse000572 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000572 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000572 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000572 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000572 2 Processing bmse000572 2 'Data analysis' bmse000572 2 'Peak picking' bmse000572 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000572 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000572 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000572 3 Processing bmse000572 3 'Data analysis' bmse000572 3 'Peak picking' bmse000572 3 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 bmse000572 _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 bmse000572 _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 bmse000572 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000572 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000572 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000572 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000572 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000572 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000572 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000572 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' bmse000572 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000572 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000572 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000572 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000572 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000572 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000572 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000572 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000572 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000572 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000572 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000572 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000572 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000572 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000572 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000572 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 bmse000572 _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 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000572 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000572 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 bmse000572 _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 bmse000572 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000572 1 3 '1D 13C' 1 $sample_1 bmse000572 1 4 '1D DEPT90' 1 $sample_1 bmse000572 1 5 '1D DEPT135' 1 $sample_1 bmse000572 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000572 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000572 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000572 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_3 bmse000572 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 C5 C 13 27.083 1 C4 bmse000572 1 2 1 1 1 C4 C 13 31.059 1 C5 bmse000572 1 3 1 1 1 C3 C 13 33.705 1 C6 bmse000572 1 4 1 1 1 C6 C 13 36.709 1 C7 bmse000572 1 5 1 1 1 C2 C 13 24.693 1 C8 bmse000572 1 6 1 1 1 C7 C 13 75.108 1 C9 bmse000572 1 7 1 1 1 C1 C 13 16.108 1 C10 bmse000572 1 8 1 1 1 C8 C 13 184.647 1 C11 bmse000572 1 9 1 1 1 H21 H 1 1.276 4 H12 bmse000572 1 10 1 1 1 H22 H 1 1.276 4 H13 bmse000572 1 11 1 1 1 H19 H 1 1.276 4 H14 bmse000572 1 12 1 1 1 H20 H 1 1.276 4 H15 bmse000572 1 13 1 1 1 H23 H 1 1.689 2 H16 bmse000572 1 14 1 1 1 H23 H 1 1.611 2 H16 bmse000572 1 15 1 1 1 H24 H 1 1.689 2 H17 bmse000572 1 16 1 1 1 H24 H 1 1.611 2 H17 bmse000572 1 17 1 1 1 H17 H 1 1.276 4 H18 bmse000572 1 18 1 1 1 H18 H 1 1.276 4 H19 bmse000572 1 19 1 1 1 H15 H 1 1.276 4 H20 bmse000572 1 20 1 1 1 H16 H 1 1.276 4 H21 bmse000572 1 21 1 1 1 H25 H 1 4.011 1 H22 bmse000572 1 22 1 1 1 H14 H 1 0.854 1 H23 bmse000572 1 23 1 1 1 H12 H 1 0.854 1 H24 bmse000572 1 24 1 1 1 H13 H 1 0.854 1 H25 bmse000572 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 bmse000572 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000572 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 bmse000572 1 3 $software_3 bmse000572 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000572 1 2 bmse000572 1 3 bmse000572 1 4 bmse000572 1 5 bmse000572 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000572 1 2 1 0.5 integration bmse000572 1 3 1 0.5 integration bmse000572 1 4 8 0.5 integration bmse000572 1 5 3 0.5 integration bmse000572 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 4.011 s bmse000572 1 2 1 1.689 ? bmse000572 1 3 1 1.611 ? bmse000572 1 4 1 1.276 ? bmse000572 1 5 1 0.854 ? bmse000572 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.011 1 1 1 1 H25 bmse000572 1 2 1 1.689 1 1 1 1 H23 bmse000572 1 2 1 1.689 1 1 1 1 H24 bmse000572 1 3 1 1.611 1 1 1 1 H23 bmse000572 1 3 1 1.611 1 1 1 1 H24 bmse000572 1 4 1 1.276 1 1 1 1 H21 bmse000572 1 4 1 1.276 1 1 1 1 H22 bmse000572 1 4 1 1.276 1 1 1 1 H19 bmse000572 1 4 1 1.276 1 1 1 1 H20 bmse000572 1 4 1 1.276 1 1 1 1 H17 bmse000572 1 4 1 1.276 1 1 1 1 H18 bmse000572 1 4 1 1.276 1 1 1 1 H15 bmse000572 1 4 1 1.276 1 1 1 1 H16 bmse000572 1 5 1 0.854 1 1 1 1 H14 bmse000572 1 5 1 0.854 1 1 1 1 H12 bmse000572 1 5 1 0.854 1 1 1 1 H13 bmse000572 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000572 1 2 bmse000572 1 3 bmse000572 1 4 bmse000572 1 5 bmse000572 1 6 bmse000572 1 7 bmse000572 1 8 bmse000572 1 9 bmse000572 1 10 bmse000572 1 11 bmse000572 1 12 bmse000572 1 13 bmse000572 1 14 bmse000572 1 15 bmse000572 1 16 bmse000572 1 17 bmse000572 1 18 bmse000572 1 19 bmse000572 1 20 bmse000572 1 21 bmse000572 1 22 bmse000572 1 23 bmse000572 1 24 bmse000572 1 25 bmse000572 1 26 bmse000572 1 27 bmse000572 1 28 bmse000572 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 3.27 Height bmse000572 1 2 3.69 Height bmse000572 1 3 3.84 Height bmse000572 1 4 3.38 Height bmse000572 1 5 0.49 Height bmse000572 1 6 0.74 Height bmse000572 1 7 1.23 Height bmse000572 1 8 1.93 Height bmse000572 1 9 1.64 Height bmse000572 1 10 2.05 Height bmse000572 1 11 1.90 Height bmse000572 1 12 0.91 Height bmse000572 1 13 0.84 Height bmse000572 1 14 1.54 Height bmse000572 1 15 2.37 Height bmse000572 1 16 1.56 Height bmse000572 1 17 1.58 Height bmse000572 1 18 1.18 Height bmse000572 1 19 0.65 Height bmse000572 1 20 1.19 Height bmse000572 1 21 1.67 Height bmse000572 1 22 3.86 Height bmse000572 1 23 5.64 Height bmse000572 1 24 7.14 Height bmse000572 1 25 15.00 Height bmse000572 1 26 5.13 Height bmse000572 1 27 14.90 Height bmse000572 1 28 5.43 Height bmse000572 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 4.0216 bmse000572 1 2 1 4.0131 bmse000572 1 3 1 4.0070 bmse000572 1 4 1 3.9985 bmse000572 1 5 1 1.7305 bmse000572 1 6 1 1.7217 bmse000572 1 7 1 1.7109 bmse000572 1 8 1 1.7026 bmse000572 1 9 1 1.6942 bmse000572 1 10 1 1.6833 bmse000572 1 11 1 1.6746 bmse000572 1 12 1 1.6644 bmse000572 1 13 1 1.6423 bmse000572 1 14 1 1.6329 bmse000572 1 15 1 1.6183 bmse000572 1 16 1 1.6049 bmse000572 1 17 1 1.6004 bmse000572 1 18 1 1.5912 bmse000572 1 19 1 1.5717 bmse000572 1 20 1 1.3781 bmse000572 1 21 1 1.3678 bmse000572 1 22 1 1.3291 bmse000572 1 23 1 1.3131 bmse000572 1 24 1 1.3007 bmse000572 1 25 1 1.2758 bmse000572 1 26 1 0.8676 bmse000572 1 27 1 0.8543 bmse000572 1 28 1 0.8408 bmse000572 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 bmse000572 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000572 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 bmse000572 2 3 $software_3 bmse000572 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000572 2 2 bmse000572 2 3 bmse000572 2 4 bmse000572 2 5 bmse000572 2 6 bmse000572 2 7 bmse000572 2 8 bmse000572 2 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 1 184.647 s bmse000572 2 2 1 75.108 ? bmse000572 2 3 1 36.709 ? bmse000572 2 4 1 33.705 ? bmse000572 2 5 1 31.059 ? bmse000572 2 6 1 27.083 ? bmse000572 2 7 1 24.693 ? bmse000572 2 8 1 16.108 ? bmse000572 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 1 184.647 1 1 1 1 C8 bmse000572 2 2 1 75.108 1 1 1 1 C7 bmse000572 2 3 1 36.709 1 1 1 1 C6 bmse000572 2 4 1 33.705 1 1 1 1 C3 bmse000572 2 5 1 31.059 1 1 1 1 C4 bmse000572 2 6 1 27.083 1 1 1 1 C5 bmse000572 2 7 1 24.693 1 1 1 1 C2 bmse000572 2 8 1 16.108 1 1 1 1 C1 bmse000572 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000572 2 2 bmse000572 2 3 bmse000572 2 4 bmse000572 2 5 bmse000572 2 6 bmse000572 2 7 bmse000572 2 8 bmse000572 2 9 bmse000572 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 5.70 Height bmse000572 2 2 7.99 Height bmse000572 2 3 8.16 Height bmse000572 2 4 12.89 Height bmse000572 2 5 14.02 Height bmse000572 2 6 15.00 Height bmse000572 2 7 13.15 Height bmse000572 2 8 12.00 Height bmse000572 2 9 9.82 Height bmse000572 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 1 184.6464 bmse000572 2 2 1 75.1179 bmse000572 2 3 1 75.1068 bmse000572 2 4 1 36.7079 bmse000572 2 5 1 33.7043 bmse000572 2 6 1 31.0585 bmse000572 2 7 1 27.0812 bmse000572 2 8 1 24.6923 bmse000572 2 9 1 16.1073 bmse000572 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 bmse000572 _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' 28943.5600578871 bmse000572 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 bmse000572 3 3 $software_3 bmse000572 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000572 3 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 75.105 s bmse000572 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 75.105 1 1 1 1 C7 bmse000572 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 bmse000572 _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' 28943.5600578871 bmse000572 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 bmse000572 4 3 $software_3 bmse000572 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000572 4 2 bmse000572 4 3 bmse000572 4 4 bmse000572 4 5 bmse000572 4 6 bmse000572 4 7 bmse000572 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 75.105 positive s bmse000572 4 2 1 36.698 negative ? bmse000572 4 3 1 33.697 negative ? bmse000572 4 4 1 31.054 negative ? bmse000572 4 5 1 27.077 negative ? bmse000572 4 6 1 24.687 negative ? bmse000572 4 7 1 16.099 positive ? bmse000572 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 75.105 1 1 1 1 C7 bmse000572 4 2 1 36.698 1 1 1 1 C6 bmse000572 4 3 1 33.697 1 1 1 1 C3 bmse000572 4 4 1 31.054 1 1 1 1 C4 bmse000572 4 5 1 27.077 1 1 1 1 C5 bmse000572 4 6 1 24.687 1 1 1 1 C2 bmse000572 4 7 1 16.099 1 1 1 1 C1 bmse000572 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000572 _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' 6510.41666666667 bmse000572 5 2 C 13 'Full C' 28901.7341040462 bmse000572 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 bmse000572 5 3 $software_3 bmse000572 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000572 5 2 bmse000572 5 3 bmse000572 5 4 bmse000572 5 5 bmse000572 5 6 bmse000572 5 7 bmse000572 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.027 LR bmse000572 5 1 2 74.37 LR bmse000572 5 2 1 1.671 1JCH bmse000572 5 2 2 35.941 1JCH bmse000572 5 3 1 1.298 1JCH bmse000572 5 3 2 33.041 1JCH bmse000572 5 4 1 1.296 1JCH bmse000572 5 4 2 30.324 1JCH bmse000572 5 5 1 1.336 1JCH bmse000572 5 5 2 26.509 1JCH bmse000572 5 6 1 1.298 1JCH bmse000572 5 6 2 24.159 1JCH bmse000572 5 7 1 0.874 LR bmse000572 5 7 2 15.554 LR bmse000572 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.027 1 1 1 1 H25 1 bmse000572 5 1 2 74.37 1 1 1 1 C7 1 bmse000572 5 2 1 1.671 1 1 1 1 H23 1 bmse000572 5 2 1 1.671 1 1 1 1 H24 1 bmse000572 5 2 2 35.941 1 1 1 1 C6 1 bmse000572 5 3 1 1.298 1 1 1 1 H17 1 bmse000572 5 3 1 1.298 1 1 1 1 H18 1 bmse000572 5 3 2 33.041 1 1 1 1 C3 1 bmse000572 5 4 1 1.296 1 1 1 1 H19 1 bmse000572 5 4 1 1.296 1 1 1 1 H20 1 bmse000572 5 4 2 30.324 1 1 1 1 C4 1 bmse000572 5 5 1 1.336 1 1 1 1 H21 1 bmse000572 5 5 1 1.336 1 1 1 1 H22 1 bmse000572 5 5 2 26.509 1 1 1 1 C5 1 bmse000572 5 6 1 1.298 1 1 1 1 H15 1 bmse000572 5 6 1 1.298 1 1 1 1 H16 1 bmse000572 5 6 2 24.159 1 1 1 1 C2 1 bmse000572 5 7 1 0.874 1 1 1 1 H14 1 bmse000572 5 7 1 0.874 1 1 1 1 H12 1 bmse000572 5 7 1 0.874 1 1 1 1 H13 1 bmse000572 5 7 2 15.554 1 1 1 1 C1 1 bmse000572 5 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 bmse000572 _Spectral_peak_list.ID 6 _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' 6009.61538461538 bmse000572 6 2 C 13 'Full C' 27662.5172890733 bmse000572 6 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 bmse000572 6 3 $software_3 bmse000572 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000572 6 2 bmse000572 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.866 1JCH bmse000572 6 1 2 26.694 1JCH bmse000572 6 2 1 0.711 1JCH bmse000572 6 2 2 33.455 1JCH bmse000572 6 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 3.866 1 1 1 1 H25 1 bmse000572 6 1 2 26.694 1 1 1 1 C5 1 bmse000572 6 2 1 0.711 1 1 1 1 H14 1 bmse000572 6 2 1 0.711 1 1 1 1 H12 1 bmse000572 6 2 1 0.711 1 1 1 1 H13 1 bmse000572 6 2 2 33.455 1 1 1 1 C3 1 bmse000572 6 stop_ save_