data_bmse000536 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000536 _Entry.Title 2_hexenal _Entry.Version_type update _Entry.Submission_date 2008-12-11 _Entry.Accession_date 2008-12-11 _Entry.Last_release_date 2012-10-31 _Entry.Original_release_date 2008-12-11 _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/BMSE000536 _Entry.BMRB_internal_directory_name 2_hexenal loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000536 2 Mark Anderson E. bmse000536 3 John Markley L. bmse000536 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 bmse000536 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000536 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 bmse000536 '1H chemical shifts' 10 bmse000536 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 . . 2008-12-11 2008-12-11 original BMRB 'Original spectra from MMC' bmse000536 2 . . 2009-02-04 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000536 3 . . 2009-06-03 2008-12-11 update Author 'Updated data with new 13C reference' bmse000536 4 . . 2009-06-04 2008-12-11 update Author 'Updated data with new 13C reference' bmse000536 5 . . 2009-07-20 2008-12-11 update BMRB 'Updated the InChI string to match PubChem' bmse000536 6 . . 2010-02-08 2008-12-11 update Author 'updated peak lists with new referencing' bmse000536 7 . . 2010-11-15 2008-12-11 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000536 8 . . 2011-04-04 2008-12-11 update BMRB 'Added Provenance tag to chem_comp' bmse000536 9 . . 2011-09-09 2008-12-11 update BMRB 'Brought up to date with latest Dictionary' bmse000536 10 . . 2011-09-21 2008-12-11 update BMRB 'Added base dir to data file path' bmse000536 11 . . 2011-12-14 2008-12-11 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000536 12 . . 2012-03-29 2008-12-11 update BMRB 'removed existing assignments, ' bmse000536 13 . . 2012-03-29 2008-12-11 update BMRB 'Updating or adding transitions and assignments - again' bmse000536 14 . . 2012-09-13 2008-12-11 update BMRB 'Added PubChem SID 85165317 to database loop' bmse000536 15 . . 2012-10-17 2008-12-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000536 16 . . 2012-10-31 2008-12-11 update BMRB 'removed existing assignments, existing spectral peaks' bmse000536 17 . . 2012-10-31 2008-12-11 update BMRB 'Updating assignments with fixed assignment file' bmse000536 18 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000536 19 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000536 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000536 _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. bmse000536 1 2 T. Barrett T. ? bmse000536 1 3 D. Benson D. A. bmse000536 1 4 S. Bryant S. H. bmse000536 1 5 K. Canese K. ? bmse000536 1 6 V. Chetvenin V. ? bmse000536 1 7 D. Church D. M. bmse000536 1 8 M. DiCuccio M. ? bmse000536 1 9 R. Edgar R. ? bmse000536 1 10 S. Federhen S. ? bmse000536 1 11 L. Geer L. Y. bmse000536 1 12 W. Helmberg W. ? bmse000536 1 13 Y. Kapustin Y. ? bmse000536 1 14 D. Kenton D. L. bmse000536 1 15 O. Khovayko O. ? bmse000536 1 16 D. Lipman D. J. bmse000536 1 17 T. Madden T. L. bmse000536 1 18 D. Maglott D. R. bmse000536 1 19 J. Ostell J. ? bmse000536 1 20 K. Pruitt K. D. bmse000536 1 21 G. Schuler G. D. bmse000536 1 22 L. Schriml L. M. bmse000536 1 23 E. Sequeira E. ? bmse000536 1 24 S. Sherry S. T. bmse000536 1 25 K. Sirotkin K. ? bmse000536 1 26 A. Souvorov A. ? bmse000536 1 27 G. Starchenko G. ? bmse000536 1 28 T. Suzek T. O. bmse000536 1 29 R. Tatusov R. ? bmse000536 1 30 T. Tatusova T. A. bmse000536 1 31 L. Bagner L. ? bmse000536 1 32 E. Yaschenko E. ? bmse000536 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000536 _Assembly.ID 1 _Assembly.Name 2-hexenal _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-hexenal 1 $2-hexenal yes native no no bmse000536 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2-hexenal _Entity.Sf_category entity _Entity.Sf_framecode 2-hexenal _Entity.Entry_ID bmse000536 _Entity.ID 1 _Entity.Name 2-hexenal _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 bmse000536 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 bmse000536 _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-hexenal n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000536 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 bmse000536 _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-hexenal 'chemical synthesis' bmse000536 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 bmse000536 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 2-hexenal _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000536 _Chem_comp.InChI_code InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+ _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H10 O' _Chem_comp.Formula_weight 98.143 _Chem_comp.Formula_mono_iso_wt_nat 98.0731649431 _Chem_comp.Formula_mono_iso_wt_13C 104.0932939699 _Chem_comp.Formula_mono_iso_wt_15N 98.0731649431 _Chem_comp.Formula_mono_iso_wt_13C_15N 104.0932939699 _Chem_comp.Image_file_name bmse000536.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000536.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 hex-2-en-1-al synonym bmse000536 1 '2-Hexenal, (E)-' synonym bmse000536 1 trans-2-Hexen-1-al synonym bmse000536 1 trans-2-Hexenal synonym bmse000536 1 2-trans-Hexenal synonym bmse000536 1 'Leaf aldehyde' synonym bmse000536 1 trans-2-hexenal synonym bmse000536 1 (E)-2-Hexenal synonym bmse000536 1 2-hexenal synonym bmse000536 1 trans-Hex-2-enal synonym bmse000536 1 'beta-Propyl acrolein' synonym bmse000536 1 (E)-2-HEXENAL synonym bmse000536 1 (2E)-hex-2-enal synonym bmse000536 1 '2-hexenal, E' synonym bmse000536 1 '2-hexenal, Z-isomer' synonym bmse000536 1 '2-Hexenal, (2E)-' synonym bmse000536 1 '3-propyl acrolein' synonym bmse000536 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/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+ INCHI na na bmse000536 1 InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+ INCHI ALATIS 3.003 bmse000536 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 (E)-hex-2-enal PUBCHEM_IUPAC_NAME bmse000536 1 (E)-hex-2-enal PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000536 1 (E)-hex-2-enal PUBCHEM_IUPAC_OPENEYE_NAME bmse000536 1 (E)-hex-2-enal PUBCHEM_IUPAC_CAS_NAME bmse000536 1 (E)-hex-2-enal PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000536 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCC=CC=O bmse000536 1 isomeric CCC\C=C\C=O bmse000536 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 O7 O 2.0000 -0.2500 1 bmse000536 1 C2 C 6.3301 0.2500 2 bmse000536 1 C3 C 5.4641 -0.2500 3 bmse000536 1 C1 C 7.1962 -0.2500 4 bmse000536 1 C4 C 4.5981 0.2500 5 bmse000536 1 C5 C 3.7321 -0.2500 6 bmse000536 1 C6 C 2.8660 0.2500 7 bmse000536 1 H11 H 6.7287 0.7249 8 bmse000536 1 H12 H 5.9316 0.7249 9 bmse000536 1 H13 H 5.0656 -0.7249 10 bmse000536 1 H14 H 5.8626 -0.7249 11 bmse000536 1 H9 H 6.8862 -0.7869 12 bmse000536 1 H8 H 7.7331 -0.5600 13 bmse000536 1 H10 H 7.5062 0.2869 14 bmse000536 1 H15 H 4.5981 0.8700 15 bmse000536 1 H16 H 3.7321 -0.8700 16 bmse000536 1 H17 H 2.8660 0.8700 17 bmse000536 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O7 O1 BMRB bmse000536 1 C2 C2 BMRB bmse000536 1 C3 C3 BMRB bmse000536 1 C1 C4 BMRB bmse000536 1 C4 C5 BMRB bmse000536 1 C5 C6 BMRB bmse000536 1 C6 C7 BMRB bmse000536 1 H11 H8 BMRB bmse000536 1 H12 H9 BMRB bmse000536 1 H13 H10 BMRB bmse000536 1 H14 H11 BMRB bmse000536 1 H9 H12 BMRB bmse000536 1 H8 H13 BMRB bmse000536 1 H10 H14 BMRB bmse000536 1 H15 H15 BMRB bmse000536 1 H16 H16 BMRB bmse000536 1 H17 H17 BMRB bmse000536 1 O7 O7 ALATIS bmse000536 1 C2 C2 ALATIS bmse000536 1 C3 C3 ALATIS bmse000536 1 C1 C1 ALATIS bmse000536 1 C4 C4 ALATIS bmse000536 1 C5 C5 ALATIS bmse000536 1 C6 C6 ALATIS bmse000536 1 H11 H11 ALATIS bmse000536 1 H12 H12 ALATIS bmse000536 1 H13 H13 ALATIS bmse000536 1 H14 H14 ALATIS bmse000536 1 H9 H9 ALATIS bmse000536 1 H8 H8 ALATIS bmse000536 1 H10 H10 ALATIS bmse000536 1 H15 H15 ALATIS bmse000536 1 H16 H16 ALATIS bmse000536 1 H17 H17 ALATIS bmse000536 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 DOUB O7 C6 bmse000536 1 2 covalent SING C2 C3 bmse000536 1 3 covalent SING C2 C1 bmse000536 1 4 covalent SING C2 H11 bmse000536 1 5 covalent SING C2 H12 bmse000536 1 6 covalent SING C3 C4 bmse000536 1 7 covalent SING C3 H13 bmse000536 1 8 covalent SING C3 H14 bmse000536 1 9 covalent SING C1 H9 bmse000536 1 10 covalent SING C1 H8 bmse000536 1 11 covalent SING C1 H10 bmse000536 1 12 covalent DOUB C4 C5 bmse000536 1 13 covalent SING C4 H15 bmse000536 1 14 covalent SING C5 C6 bmse000536 1 15 covalent SING C5 H16 bmse000536 1 16 covalent SING C6 H17 bmse000536 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 85165317 sid 2-hexenal 'matching entry' bmse000536 1 no PubChem 5281168 cid 2-hexenal 'matching entry' bmse000536 1 no PubChem 10690 sid 2-hexenal 'matching entry' bmse000536 1 no PubChem 39290071 sid 2-hexenal 'matching entry' bmse000536 1 no PubChem 12075340 sid 2-hexenal 'matching entry' bmse000536 1 no PubChem 7850417 sid 2-hexenal 'matching entry' bmse000536 1 no PubChem 10532371 sid 2-hexenal 'matching entry' bmse000536 1 no PubChem 24848063 sid 2-hexenal 'matching entry' bmse000536 1 no PubChem 165763 sid 2-hexenal 'matching entry' bmse000536 1 no PubChem 53786835 sid 2-hexenal 'matching entry' bmse000536 1 no PubChem 48414801 sid 2-hexenal 'matching entry' bmse000536 1 no 'CAS Registry' 505-57-7 'registry number' 2-hexenal 'matching entry' bmse000536 1 no 'CAS Registry' 6728-26-3 'registry number' 2-hexenal 'matching entry' bmse000536 1 no Sigma-Aldrich 132659_ALDRICH ? 2-hexenal 'matching entry' bmse000536 1 no 'EPA DSSTox' 21609 ? 2-hexenal 'matching entry' bmse000536 1 no LipidMAPS LMFA06000002 ? 2-hexenal 'matching entry' bmse000536 1 no ZINC ZINC01531148 ? 2-hexenal 'matching entry' bmse000536 1 no ChemIDplus 006728263 ? 2-hexenal 'matching entry' bmse000536 1 no ChemSpider 4444608 ? 2-hexenal 'matching entry' bmse000536 1 no EINECS 229-778-1 ? 2-hexenal 'matching entry' bmse000536 1 no CCRIS 4565 ? 2-hexenal 'matching entry' bmse000536 1 no KEGG C08497 'compound ID' 2-hexenal 'matching entry' bmse000536 1 no 'Beilstein Handbook Reference' 4-01-00-03468 ? 2-hexenal 'matching entry' bmse000536 1 no 'Comparative Toxicogenomics Database' C051750 ? 2-hexenal 'matching entry' bmse000536 1 no 'NIST Chemistry WebBook' 147808639 ? 2-hexenal 'matching entry' bmse000536 1 yes MMCD cq_05183 ? 2-hexenal 'matching entry' bmse000536 1 yes MDL MFCD00007008 ? 2-hexenal 'matching entry' bmse000536 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 bmse000536 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000536 _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-hexenal 'natural abundance' 1 $2-hexenal Solute Saturated 1 Sigma 2-hexenal n/a bmse000536 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000536 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000536 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 bmse000536 _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 bmse000536 1 temperature 298 K bmse000536 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000536 _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' bmse000536 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000536 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000536 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000536 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000536 2 Processing bmse000536 2 'Data analysis' bmse000536 2 'Peak picking' bmse000536 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000536 _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' bmse000536 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000536 3 'Peak picking' bmse000536 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000536 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000536 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000536 4 'Peak picking' bmse000536 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000536 _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 bmse000536 _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 bmse000536 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000536 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000536 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000536 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000536 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000536 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000536 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000536 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' bmse000536 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000536 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000536 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000536 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000536 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000536 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000536 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000536 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000536 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000536 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000536 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000536 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000536 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000536 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000536 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000536 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 bmse000536 _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 bmse000536 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000536 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 bmse000536 _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 bmse000536 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000536 1 3 '1D 13C' 1 $sample_1 bmse000536 1 4 '1D DEPT90' 1 $sample_1 bmse000536 1 5 '1D DEPT135' 1 $sample_1 bmse000536 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000536 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000536 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000536 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 bmse000536 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 C2 C 13 23.779 1 C2 bmse000536 1 2 1 1 1 C3 C 13 37.356 1 C3 bmse000536 1 3 1 1 1 C1 C 13 16.294 1 C4 bmse000536 1 4 1 1 1 C4 C 13 161.526 1 C5 bmse000536 1 5 1 1 1 C5 C 13 135.775 1 C6 bmse000536 1 6 1 1 1 C6 C 13 196.914 1 C7 bmse000536 1 7 1 1 1 H11 H 1 1.548 1 H8 bmse000536 1 8 1 1 1 H12 H 1 1.548 1 H9 bmse000536 1 9 1 1 1 H13 H 1 2.327 1 H10 bmse000536 1 10 1 1 1 H14 H 1 2.327 1 H11 bmse000536 1 11 1 1 1 H9 H 1 0.973 1 H12 bmse000536 1 12 1 1 1 H8 H 1 0.973 1 H13 bmse000536 1 13 1 1 1 H10 H 1 0.973 1 H14 bmse000536 1 14 1 1 1 H15 H 1 6.859 1 H15 bmse000536 1 15 1 1 1 H16 H 1 6.129 1 H16 bmse000536 1 16 1 1 1 H17 H 1 9.513 1 H17 bmse000536 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 bmse000536 _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 bmse000536 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 bmse000536 1 4 $software_4 bmse000536 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000536 1 2 bmse000536 1 3 bmse000536 1 4 bmse000536 1 5 bmse000536 1 6 bmse000536 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 bmse000536 1 2 1 0.5 integration bmse000536 1 3 1 0.5 integration bmse000536 1 4 2 0.5 integration bmse000536 1 5 2 0.5 integration bmse000536 1 6 3 0.5 integration bmse000536 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 9.513 d bmse000536 1 2 1 6.859 m bmse000536 1 3 1 6.129 q bmse000536 1 4 1 2.327 q bmse000536 1 5 1 1.548 m bmse000536 1 6 1 0.973 t bmse000536 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 9.513 1 1 1 1 H17 bmse000536 1 2 1 6.859 1 1 1 1 H15 bmse000536 1 3 1 6.129 1 1 1 1 H16 bmse000536 1 4 1 2.327 1 1 1 1 H13 bmse000536 1 4 1 2.327 1 1 1 1 H14 bmse000536 1 5 1 1.548 1 1 1 1 H11 bmse000536 1 5 1 1.548 1 1 1 1 H12 bmse000536 1 6 1 0.973 1 1 1 1 H9 bmse000536 1 6 1 0.973 1 1 1 1 H8 bmse000536 1 6 1 0.973 1 1 1 1 H10 bmse000536 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000536 1 2 bmse000536 1 3 bmse000536 1 4 bmse000536 1 5 bmse000536 1 6 bmse000536 1 7 bmse000536 1 8 bmse000536 1 9 bmse000536 1 10 bmse000536 1 11 bmse000536 1 12 bmse000536 1 13 bmse000536 1 14 bmse000536 1 15 bmse000536 1 16 bmse000536 1 17 bmse000536 1 18 bmse000536 1 19 bmse000536 1 20 bmse000536 1 21 bmse000536 1 22 bmse000536 1 23 bmse000536 1 24 bmse000536 1 25 bmse000536 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 1298110 Height bmse000536 1 2 1261764 Height bmse000536 1 3 339544 Height bmse000536 1 4 641300 Height bmse000536 1 5 434684 Height bmse000536 1 6 452626 Height bmse000536 1 7 710349 Height bmse000536 1 8 376347 Height bmse000536 1 9 400496 Height bmse000536 1 10 416098 Height bmse000536 1 11 388137 Height bmse000536 1 12 376180 Height bmse000536 1 13 595522 Height bmse000536 1 14 1532726 Height bmse000536 1 15 1584210 Height bmse000536 1 16 651337 Height bmse000536 1 17 226735 Height bmse000536 1 18 922111 Height bmse000536 1 19 1787067 Height bmse000536 1 20 1855291 Height bmse000536 1 21 1096537 Height bmse000536 1 22 538131 Height bmse000536 1 23 2810786 Height bmse000536 1 24 4964326 Height bmse000536 1 25 2737474 Height bmse000536 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 9.521 bmse000536 1 2 1 9.504 bmse000536 1 3 1 6.888 bmse000536 1 4 1 6.874 bmse000536 1 5 1 6.861 bmse000536 1 6 1 6.857 bmse000536 1 7 1 6.844 bmse000536 1 8 1 6.830 bmse000536 1 9 1 6.153 bmse000536 1 10 1 6.137 bmse000536 1 11 1 6.122 bmse000536 1 12 1 6.106 bmse000536 1 13 1 2.346 bmse000536 1 14 1 2.332 bmse000536 1 15 1 2.319 bmse000536 1 16 1 2.305 bmse000536 1 17 1 1.592 bmse000536 1 18 1 1.576 bmse000536 1 19 1 1.562 bmse000536 1 20 1 1.548 bmse000536 1 21 1 1.532 bmse000536 1 22 1 1.518 bmse000536 1 23 1 0.988 bmse000536 1 24 1 0.973 bmse000536 1 25 1 0.957 bmse000536 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 bmse000536 _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 bmse000536 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 bmse000536 2 4 $software_4 bmse000536 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000536 2 2 bmse000536 2 3 bmse000536 2 4 bmse000536 2 5 bmse000536 2 6 bmse000536 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 1 196.914 s bmse000536 2 2 1 161.526 ? bmse000536 2 3 1 135.775 ? bmse000536 2 4 1 37.356 ? bmse000536 2 5 1 23.779 ? bmse000536 2 6 1 16.294 ? bmse000536 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 1 196.914 1 1 1 1 C6 bmse000536 2 2 1 161.526 1 1 1 1 C4 bmse000536 2 3 1 135.775 1 1 1 1 C5 bmse000536 2 4 1 37.356 1 1 1 1 C3 bmse000536 2 5 1 23.779 1 1 1 1 C2 bmse000536 2 6 1 16.294 1 1 1 1 C1 bmse000536 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000536 2 2 bmse000536 2 3 bmse000536 2 4 bmse000536 2 5 bmse000536 2 6 bmse000536 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 282082624 Height bmse000536 2 2 211437696 Height bmse000536 2 3 189200992 Height bmse000536 2 4 317730208 Height bmse000536 2 5 345017824 Height bmse000536 2 6 317876928 Height bmse000536 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 1 196.911 bmse000536 2 2 1 161.529 bmse000536 2 3 1 135.787 bmse000536 2 4 1 37.381 bmse000536 2 5 1 23.804 bmse000536 2 6 1 16.326 bmse000536 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 bmse000536 _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 bmse000536 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 bmse000536 3 4 $software_4 bmse000536 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000536 3 2 bmse000536 3 3 bmse000536 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 1 196.916 s bmse000536 3 2 1 161.524 ? bmse000536 3 3 1 135.767 ? bmse000536 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 1 196.916 1 1 1 1 C6 bmse000536 3 2 1 161.524 1 1 1 1 C4 bmse000536 3 3 1 135.767 1 1 1 1 C5 bmse000536 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 bmse000536 _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 bmse000536 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 bmse000536 4 4 $software_4 bmse000536 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000536 4 2 bmse000536 4 3 bmse000536 4 4 bmse000536 4 5 bmse000536 4 6 bmse000536 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 1 196.916 positive s bmse000536 4 2 1 161.524 positive ? bmse000536 4 3 1 135.767 positive ? bmse000536 4 4 1 37.357 negative ? bmse000536 4 5 1 23.779 negative ? bmse000536 4 6 1 16.301 positive ? bmse000536 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 1 196.916 1 1 1 1 C6 bmse000536 4 2 1 161.524 1 1 1 1 C4 bmse000536 4 3 1 135.767 1 1 1 1 C5 bmse000536 4 4 1 37.357 1 1 1 1 C3 bmse000536 4 5 1 23.779 1 1 1 1 C2 bmse000536 4 6 1 16.301 1 1 1 1 C1 bmse000536 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 bmse000536 _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' 4699.24812030075 bmse000536 5 2 C 13 'Full C' 21367.5213675214 bmse000536 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 bmse000536 5 3 $software_3 bmse000536 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000536 5 2 bmse000536 5 3 bmse000536 5 4 bmse000536 5 5 bmse000536 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 6.849 1JCH bmse000536 5 1 2 161.084 1JCH bmse000536 5 2 1 6.128 1JCH bmse000536 5 2 2 135.207 1JCH bmse000536 5 3 1 2.324 1JCH bmse000536 5 3 2 36.881 1JCH bmse000536 5 4 1 1.552 1JCH bmse000536 5 4 2 23.614 1JCH bmse000536 5 5 1 0.972 1JCH bmse000536 5 5 2 15.994 1JCH bmse000536 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 6.849 1 1 1 1 H15 1 bmse000536 5 1 2 161.084 1 1 1 1 C4 1 bmse000536 5 2 1 6.128 1 1 1 1 H16 1 bmse000536 5 2 2 135.207 1 1 1 1 C5 1 bmse000536 5 3 1 2.324 1 1 1 1 H13 1 bmse000536 5 3 1 2.324 1 1 1 1 H14 1 bmse000536 5 3 2 36.881 1 1 1 1 C3 1 bmse000536 5 4 1 1.552 1 1 1 1 H11 1 bmse000536 5 4 1 1.552 1 1 1 1 H12 1 bmse000536 5 4 2 23.614 1 1 1 1 C2 1 bmse000536 5 5 1 0.972 1 1 1 1 H9 1 bmse000536 5 5 1 0.972 1 1 1 1 H8 1 bmse000536 5 5 1 0.972 1 1 1 1 H10 1 bmse000536 5 5 2 15.994 1 1 1 1 C1 1 bmse000536 5 stop_ save_