data_bmse000574 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000574 _Entry.Title 3_Methyl_2_oxopentanoic_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/BMSE000574 _Entry.BMRB_internal_directory_name 3_Methyl_2_oxopentanoic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000574 2 Mark Anderson E. bmse000574 3 John Markley L. bmse000574 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 bmse000574 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000574 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 bmse000574 '1H chemical shifts' 11 bmse000574 stop_ loop_ _Release.Release_number _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' bmse000574 2 2009-06-09 2009-01-27 update Author 'Fixing Assembly and Entity saveframe' bmse000574 3 2009-07-17 2009-01-27 update Author 'Assignments by na ?' bmse000574 4 2009-07-20 2009-01-27 update BMRB 'Updated the InChI string to match PubChem' bmse000574 5 2010-11-12 2009-01-27 update BMRB 'Reset sweep widths to those found in parameter files' bmse000574 6 2010-11-12 2009-01-27 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000574 7 2011-03-04 2009-01-27 update BMRB 'Fixed peak list ID issue' bmse000574 8 2011-04-04 2009-01-27 update BMRB 'Added Provenance tag to chem_comp' bmse000574 9 2011-04-11 2009-01-27 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000574 10 2011-09-09 2009-01-27 update BMRB 'Brought up to date with latest Dictionary' bmse000574 11 2011-09-20 2009-01-27 update BMRB 'Standardized Experiment_file data paths' bmse000574 12 2011-10-14 2009-01-27 update BMRB 'Fixed erroneous data paths' bmse000574 13 2011-12-14 2009-01-27 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000574 14 2012-06-14 2009-01-27 update BMRB 'removed existing assignments, existing spectral peaks' bmse000574 15 2012-06-14 2009-01-27 update BMRB 'Updating transitions; fixed peak description' bmse000574 16 2012-06-19 2009-01-27 update BMRB 'removed existing assignments, existing spectral peaks' bmse000574 17 2012-06-19 2009-01-27 update BMRB 'Updating transitions; fixed peak description' bmse000574 18 2012-10-17 2009-01-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000574 19 2012-10-24 2009-01-27 update BMRB 'removed existing assignments, existing spectral peaks' bmse000574 20 2012-10-24 2009-01-27 update BMRB 'Updating assignments with fixed assignment file' bmse000574 21 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000574 22 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000574 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000574 _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. bmse000574 1 2 T. Barrett T. ? bmse000574 1 3 D. Benson D. A. bmse000574 1 4 S. Bryant S. H. bmse000574 1 5 K. Canese K. ? bmse000574 1 6 V. Chetvenin V. ? bmse000574 1 7 D. Church D. M. bmse000574 1 8 M. DiCuccio M. ? bmse000574 1 9 R. Edgar R. ? bmse000574 1 10 S. Federhen S. ? bmse000574 1 11 L. Geer L. Y. bmse000574 1 12 W. Helmberg W. ? bmse000574 1 13 Y. Kapustin Y. ? bmse000574 1 14 D. Kenton D. L. bmse000574 1 15 O. Khovayko O. ? bmse000574 1 16 D. Lipman D. J. bmse000574 1 17 T. Madden T. L. bmse000574 1 18 D. Maglott D. R. bmse000574 1 19 J. Ostell J. ? bmse000574 1 20 K. Pruitt K. D. bmse000574 1 21 G. Schuler G. D. bmse000574 1 22 L. Schriml L. M. bmse000574 1 23 E. Sequeira E. ? bmse000574 1 24 S. Sherry S. T. bmse000574 1 25 K. Sirotkin K. ? bmse000574 1 26 A. Souvorov A. ? bmse000574 1 27 G. Starchenko G. ? bmse000574 1 28 T. Suzek T. O. bmse000574 1 29 R. Tatusov R. ? bmse000574 1 30 T. Tatusova T. A. bmse000574 1 31 L. Bagner L. ? bmse000574 1 32 E. Yaschenko E. ? bmse000574 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000574 _Assembly.ID 1 _Assembly.Name '3-methyl-2-oxopentanoic 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 3-methyl-2-oxopentanoic-acid 1 $3-methyl-2-oxopentanoic-acid yes native no no bmse000574 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_3-methyl-2-oxopentanoic-acid _Entity.Sf_category entity _Entity.Sf_framecode 3-methyl-2-oxopentanoic-acid _Entity.Entry_ID bmse000574 _Entity.ID 1 _Entity.Name 3-methyl-2-oxopentanoic-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 bmse000574 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 bmse000574 _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 $3-methyl-2-oxopentanoic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000574 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 bmse000574 _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 $3-methyl-2-oxopentanoic-acid 'chemical synthesis' bmse000574 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 bmse000574 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '3-methyl-2-oxopentanoic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000574 _Chem_comp.InChI_code InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H10 O3' _Chem_comp.Formula_weight 130.1418 _Chem_comp.Formula_mono_iso_wt_nat 130.0629941873 _Chem_comp.Formula_mono_iso_wt_13C 136.0831232141 _Chem_comp.Formula_mono_iso_wt_15N 130.0629941873 _Chem_comp.Formula_mono_iso_wt_13C_15N 136.0831232141 _Chem_comp.Image_file_name bmse000574.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000574.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 '3-Methyl-2-oxopentanoic acid calcium salt dihydrate' synonym bmse000574 1 2-KETO-3-METHYL-VALERATE synonym bmse000574 1 alpha-keto-beta-methyl-valerate synonym bmse000574 1 3-Methyl-2-oxopentanoate synonym bmse000574 1 2-Oxo-3-methylvalerate synonym bmse000574 1 3-methyl-2-oxopentanoate synonym bmse000574 1 2-oxo-3-methylvalerate synonym bmse000574 1 2-oxo-3-methylpentanoate synonym bmse000574 1 '2-OXO-3-METHYLVALERIC ACID' synonym bmse000574 1 (S)-3-methyl-2-oxopentanoate synonym bmse000574 1 '3-Methyl-2-oxovaleric acid' synonym bmse000574 1 (S)-2-oxo-3-methylpentanoate synonym bmse000574 1 'alpha-Keto-beta-methylvaleric acid' synonym bmse000574 1 '3-Ethyl-3-methylpyruvic acid' synonym bmse000574 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/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) INCHI na na bmse000574 1 InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1 INCHI ALATIS 3.003 bmse000574 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 '3-methyl-2-oxopentanoic acid' PUBCHEM_IUPAC_NAME bmse000574 1 '2-keto-3-methyl-valeric acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000574 1 '3-methyl-2-oxo-pentanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000574 1 '3-methyl-2-oxopentanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000574 1 '3-methyl-2-oxo-pentanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000574 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCC(C)C(=O)C(=O)O bmse000574 1 isomeric CCC(C)C(=O)C(=O)O bmse000574 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 4.2690 -1.2500 1 bmse000574 1 O8 O 2.5369 -0.2500 2 bmse000574 1 O9 O 3.4030 1.2500 3 bmse000574 1 C4 C 5.1350 0.2500 4 bmse000574 1 C3 C 6.0010 -0.2500 5 bmse000574 1 C2 C 5.1350 1.2500 6 bmse000574 1 C5 C 4.2690 -0.2500 7 bmse000574 1 C1 C 6.8671 0.2500 8 bmse000574 1 C6 C 3.4030 0.2500 9 bmse000574 1 H18 H 5.6719 0.5600 10 bmse000574 1 H16 H 5.6025 -0.7249 11 bmse000574 1 H17 H 6.3996 -0.7249 12 bmse000574 1 H15 H 5.7550 1.2500 13 bmse000574 1 H14 H 5.1350 1.8700 14 bmse000574 1 H13 H 4.5150 1.2500 15 bmse000574 1 H12 H 7.1771 -0.2869 16 bmse000574 1 H11 H 7.4040 0.5600 17 bmse000574 1 H10 H 6.5571 0.7869 18 bmse000574 1 H19 H 2.0000 0.0600 19 bmse000574 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 bmse000574 1 O8 O2 BMRB bmse000574 1 O9 O3 BMRB bmse000574 1 C4 C4 BMRB bmse000574 1 C3 C5 BMRB bmse000574 1 C2 C6 BMRB bmse000574 1 C5 C7 BMRB bmse000574 1 C1 C8 BMRB bmse000574 1 C6 C9 BMRB bmse000574 1 H18 H10 BMRB bmse000574 1 H16 H11 BMRB bmse000574 1 H17 H12 BMRB bmse000574 1 H15 H13 BMRB bmse000574 1 H14 H14 BMRB bmse000574 1 H13 H15 BMRB bmse000574 1 H12 H16 BMRB bmse000574 1 H11 H17 BMRB bmse000574 1 H10 H18 BMRB bmse000574 1 H19 H19 BMRB bmse000574 1 O7 O7 ALATIS bmse000574 1 O8 O8 ALATIS bmse000574 1 O9 O9 ALATIS bmse000574 1 C4 C4 ALATIS bmse000574 1 C3 C3 ALATIS bmse000574 1 C2 C2 ALATIS bmse000574 1 C5 C5 ALATIS bmse000574 1 C1 C1 ALATIS bmse000574 1 C6 C6 ALATIS bmse000574 1 H18 H18 ALATIS bmse000574 1 H16 H16 ALATIS bmse000574 1 H17 H17 ALATIS bmse000574 1 H15 H15 ALATIS bmse000574 1 H14 H14 ALATIS bmse000574 1 H13 H13 ALATIS bmse000574 1 H12 H12 ALATIS bmse000574 1 H11 H11 ALATIS bmse000574 1 H10 H10 ALATIS bmse000574 1 H19 H19 ALATIS bmse000574 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 C5 bmse000574 1 2 covalent SING O8 C6 bmse000574 1 3 covalent SING O8 H19 bmse000574 1 4 covalent DOUB O9 C6 bmse000574 1 5 covalent SING C4 C3 bmse000574 1 6 covalent SING C4 C2 bmse000574 1 7 covalent SING C4 C5 bmse000574 1 8 covalent SING C4 H18 bmse000574 1 9 covalent SING C3 C1 bmse000574 1 10 covalent SING C3 H16 bmse000574 1 11 covalent SING C3 H17 bmse000574 1 12 covalent SING C2 H15 bmse000574 1 13 covalent SING C2 H14 bmse000574 1 14 covalent SING C2 H13 bmse000574 1 15 covalent SING C5 C6 bmse000574 1 16 covalent SING C1 H12 bmse000574 1 17 covalent SING C1 H11 bmse000574 1 18 covalent SING C1 H10 bmse000574 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 47 cid '3-methyl-2-oxopentanoic acid' 'matching entry' bmse000574 1 no PubChem 2724058 cid '3-methyl-2-oxopentanoic acid' 'matching entry' bmse000574 1 no PubChem 3887826 sid '3-methyl-2-oxopentanoic acid' 'matching entry' bmse000574 1 no PubChem 24851884 sid '3-methyl-2-oxopentanoic acid' 'matching entry' bmse000574 1 no PubChem 30082319 sid '3-methyl-2-oxopentanoic acid' 'matching entry' bmse000574 1 no 'CAS Registry' 66872-74-0 'registry number' '3-methyl-2-oxopentanoic acid' 'matching entry' bmse000574 1 no Sigma-Aldrich 198978_ALDRICH ? '3-methyl-2-oxopentanoic acid' 'matching entry' bmse000574 1 no ChemIDplus 066872740 ? '3-methyl-2-oxopentanoic acid' 'matching entry' bmse000574 1 no ChemSpider 2006229 ? '3-methyl-2-oxopentanoic acid' 'matching entry' bmse000574 1 no EINECS 266-503-4 ? '3-methyl-2-oxopentanoic acid' 'matching entry' bmse000574 1 yes MMCD cq_02070 ? '3-methyl-2-oxopentanoic acid' 'matching entry' bmse000574 1 yes MDL MFCD00002584 ? '3-methyl-2-oxopentanoic acid' 'matching entry' bmse000574 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 bmse000574 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000574 _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 '3-methyl-2-oxopentanoic acid' 'natural abundance' 1 $3-methyl-2-oxopentanoic-acid Solute 100 mM sigma '3-methyl-2-oxopentanoic acid' n/a bmse000574 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000574 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000574 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000574 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000574 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 bmse000574 _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 bmse000574 1 temperature 298 K bmse000574 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000574 _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' bmse000574 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000574 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000574 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000574 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000574 2 Processing bmse000574 2 'Data analysis' bmse000574 2 'Peak picking' bmse000574 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000574 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000574 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000574 3 Processing bmse000574 3 'Data analysis' bmse000574 3 'Peak picking' bmse000574 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 bmse000574 _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 bmse000574 _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 bmse000574 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000574 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000574 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000574 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000574 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000574 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000574 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000574 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' bmse000574 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000574 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000574 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000574 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000574 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000574 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000574 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000574 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000574 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000574 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000574 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000574 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000574 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000574 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000574 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000574 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 bmse000574 _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 bmse000574 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000574 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 bmse000574 _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 bmse000574 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000574 1 3 '1D 13C' 1 $sample_1 bmse000574 1 4 '1D DEPT90' 1 $sample_1 bmse000574 1 5 '1D DEPT135' 1 $sample_1 bmse000574 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000574 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000574 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000574 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 bmse000574 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 46.429 1 C4 bmse000574 1 2 1 1 1 C3 C 13 27.19 1 C5 bmse000574 1 3 1 1 1 C2 C 13 16.442 1 C6 bmse000574 1 4 1 1 1 C5 C 13 214.088 1 C7 bmse000574 1 5 1 1 1 C1 C 13 13.317 1 C8 bmse000574 1 6 1 1 1 C6 C 13 174.979 1 C9 bmse000574 1 7 1 1 1 H18 H 1 2.923 1 H10 bmse000574 1 8 1 1 1 H16 H 1 1.690 2 H11 bmse000574 1 9 1 1 1 H16 H 1 1.449 2 H11 bmse000574 1 10 1 1 1 H17 H 1 1.690 2 H12 bmse000574 1 11 1 1 1 H17 H 1 1.449 2 H12 bmse000574 1 12 1 1 1 H15 H 1 1.087 1 H13 bmse000574 1 13 1 1 1 H14 H 1 1.087 1 H14 bmse000574 1 14 1 1 1 H13 H 1 1.087 1 H15 bmse000574 1 15 1 1 1 H12 H 1 0.882 1 H16 bmse000574 1 16 1 1 1 H11 H 1 0.882 1 H17 bmse000574 1 17 1 1 1 H10 H 1 0.882 1 H18 bmse000574 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 bmse000574 _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 bmse000574 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 bmse000574 1 3 $software_3 bmse000574 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000574 1 2 bmse000574 1 3 bmse000574 1 4 bmse000574 1 5 bmse000574 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 bmse000574 1 2 1 0.5 integration bmse000574 1 3 1 0.5 integration bmse000574 1 4 3 0.5 integration bmse000574 1 5 3 0.5 integration bmse000574 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.923 sxt bmse000574 1 2 1 1.69 hpt bmse000574 1 3 1 1.449 hpt bmse000574 1 4 1 1.087 d bmse000574 1 5 1 0.882 t bmse000574 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 2.923 1 1 1 1 H18 bmse000574 1 2 1 1.69 1 1 1 1 H16 bmse000574 1 2 1 1.69 1 1 1 1 H17 bmse000574 1 3 1 1.449 1 1 1 1 H16 bmse000574 1 3 1 1.449 1 1 1 1 H17 bmse000574 1 4 1 1.087 1 1 1 1 H15 bmse000574 1 4 1 1.087 1 1 1 1 H14 bmse000574 1 4 1 1.087 1 1 1 1 H13 bmse000574 1 5 1 0.882 1 1 1 1 H12 bmse000574 1 5 1 0.882 1 1 1 1 H11 bmse000574 1 5 1 0.882 1 1 1 1 H10 bmse000574 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000574 1 2 bmse000574 1 3 bmse000574 1 4 bmse000574 1 5 bmse000574 1 6 bmse000574 1 7 bmse000574 1 8 bmse000574 1 9 bmse000574 1 10 bmse000574 1 11 bmse000574 1 12 bmse000574 1 13 bmse000574 1 14 bmse000574 1 15 bmse000574 1 16 bmse000574 1 17 bmse000574 1 18 bmse000574 1 19 bmse000574 1 20 bmse000574 1 21 bmse000574 1 22 bmse000574 1 23 bmse000574 1 24 bmse000574 1 25 bmse000574 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 0.20 Height bmse000574 1 2 0.87 Height bmse000574 1 3 1.70 Height bmse000574 1 4 1.77 Height bmse000574 1 5 0.99 Height bmse000574 1 6 0.26 Height bmse000574 1 7 0.27 Height bmse000574 1 8 0.88 Height bmse000574 1 9 1.51 Height bmse000574 1 10 2.04 Height bmse000574 1 11 1.71 Height bmse000574 1 12 1.22 Height bmse000574 1 13 0.40 Height bmse000574 1 14 0.33 Height bmse000574 1 15 1.17 Height bmse000574 1 16 1.92 Height bmse000574 1 17 2.04 Height bmse000574 1 18 1.67 Height bmse000574 1 19 1.06 Height bmse000574 1 20 0.33 Height bmse000574 1 21 14.88 Height bmse000574 1 22 15.00 Height bmse000574 1 23 6.92 Height bmse000574 1 24 13.61 Height bmse000574 1 25 6.51 Height bmse000574 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 2.9579 bmse000574 1 2 1 2.9442 bmse000574 1 3 1 2.9307 bmse000574 1 4 1 2.9171 bmse000574 1 5 1 2.9035 bmse000574 1 6 1 2.8898 bmse000574 1 7 1 1.7323 bmse000574 1 8 1 1.7174 bmse000574 1 9 1 1.7043 bmse000574 1 10 1 1.6897 bmse000574 1 11 1 1.6763 bmse000574 1 12 1 1.6619 bmse000574 1 13 1 1.6471 bmse000574 1 14 1 1.4917 bmse000574 1 15 1 1.4770 bmse000574 1 16 1 1.4629 bmse000574 1 17 1 1.4487 bmse000574 1 18 1 1.4349 bmse000574 1 19 1 1.4206 bmse000574 1 20 1 1.4058 bmse000574 1 21 1 1.0939 bmse000574 1 22 1 1.0799 bmse000574 1 23 1 0.8968 bmse000574 1 24 1 0.8818 bmse000574 1 25 1 0.8669 bmse000574 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 bmse000574 _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 bmse000574 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 bmse000574 2 3 $software_3 bmse000574 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000574 2 2 bmse000574 2 3 bmse000574 2 4 bmse000574 2 5 bmse000574 2 6 bmse000574 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 1 214.088 s bmse000574 2 2 1 174.979 ? bmse000574 2 3 1 46.429 ? bmse000574 2 4 1 27.19 ? bmse000574 2 5 1 16.442 ? bmse000574 2 6 1 13.317 ? bmse000574 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 1 214.088 1 1 1 1 C5 bmse000574 2 2 1 174.979 1 1 1 1 C6 bmse000574 2 3 1 46.429 1 1 1 1 C4 bmse000574 2 4 1 27.19 1 1 1 1 C3 bmse000574 2 5 1 16.442 1 1 1 1 C2 bmse000574 2 6 1 13.317 1 1 1 1 C1 bmse000574 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000574 2 2 bmse000574 2 3 bmse000574 2 4 bmse000574 2 5 bmse000574 2 6 bmse000574 2 7 bmse000574 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 4.47 Height bmse000574 2 2 2.81 Height bmse000574 2 3 15.00 Height bmse000574 2 4 12.62 Height bmse000574 2 5 9.75 Height bmse000574 2 6 9.97 Height bmse000574 2 7 10.79 Height bmse000574 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 1 214.0882 bmse000574 2 2 1 174.9775 bmse000574 2 3 1 46.4289 bmse000574 2 4 1 27.1909 bmse000574 2 5 1 16.4467 bmse000574 2 6 1 16.4351 bmse000574 2 7 1 13.3158 bmse000574 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 bmse000574 _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 bmse000574 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 bmse000574 3 3 $software_3 bmse000574 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000574 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 46.429 s bmse000574 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 46.429 1 1 1 1 C4 bmse000574 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 bmse000574 _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 bmse000574 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 bmse000574 4 3 $software_3 bmse000574 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000574 4 2 bmse000574 4 3 bmse000574 4 4 bmse000574 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 46.429 positive s bmse000574 4 2 1 27.194 negative ? bmse000574 4 3 1 16.441 positive ? bmse000574 4 4 1 13.321 positive ? bmse000574 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 46.429 1 1 1 1 C4 bmse000574 4 2 1 27.194 1 1 1 1 C3 bmse000574 4 3 1 16.441 1 1 1 1 C2 bmse000574 4 4 1 13.321 1 1 1 1 C1 bmse000574 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 bmse000574 _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 bmse000574 5 2 C 13 'Full C' 28901.7341040462 bmse000574 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 bmse000574 5 3 $software_3 bmse000574 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000574 5 2 bmse000574 5 3 bmse000574 5 4 bmse000574 5 5 bmse000574 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 2.922 LR bmse000574 5 1 2 46.391 LR bmse000574 5 2 1 1.69 LR bmse000574 5 2 2 27.311 LR bmse000574 5 3 1 1.454 1JCH bmse000574 5 3 2 27.311 1JCH bmse000574 5 4 1 1.086 1JCH bmse000574 5 4 2 16.75 1JCH bmse000574 5 5 1 0.885 1JCH bmse000574 5 5 2 13.523 1JCH bmse000574 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 2.922 1 1 1 1 H18 1 bmse000574 5 1 2 46.391 1 1 1 1 C4 1 bmse000574 5 2 1 1.69 1 1 1 1 H16 1 bmse000574 5 2 1 1.69 1 1 1 1 H17 1 bmse000574 5 2 2 27.311 1 1 1 1 C3 1 bmse000574 5 3 1 1.454 1 1 1 1 H16 1 bmse000574 5 3 1 1.454 1 1 1 1 H17 1 bmse000574 5 3 2 27.311 1 1 1 1 C3 1 bmse000574 5 4 1 1.086 1 1 1 1 H15 1 bmse000574 5 4 1 1.086 1 1 1 1 H14 1 bmse000574 5 4 1 1.086 1 1 1 1 H13 1 bmse000574 5 4 2 16.75 1 1 1 1 C2 1 bmse000574 5 5 1 0.885 1 1 1 1 H12 1 bmse000574 5 5 1 0.885 1 1 1 1 H11 1 bmse000574 5 5 1 0.885 1 1 1 1 H10 1 bmse000574 5 5 2 13.523 1 1 1 1 C1 1 bmse000574 5 stop_ save_