data_bmse000076 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000076 _Entry.Title citrate _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2013-03-26 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000076 _Entry.BMRB_internal_directory_name citrate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000076 2 Mark Anderson M. E. bmse000076 3 John Markley J. L. bmse000076 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 bmse000076 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000076 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 bmse000076 '1H chemical shifts' 4 bmse000076 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000076 2 2006-12-13 2006-02-23 update Author 'Assignments provided by Brendan Hodis of MMC' bmse000076 3 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000076 4 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000076 5 2007-10-03 2006-02-23 update Author 'Transitions provided by Gareth Westler' bmse000076 6 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000076 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000076 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000076 9 2008-11-11 2006-02-23 update BMRB 'corrected experiment IDs for some spectral peak lists' bmse000076 10 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000076 11 2010-11-05 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000076 12 2010-11-05 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000076 13 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000076 14 2010-11-22 2006-02-23 update Author 'Assignments, 13C transition lists, 1Hp5 transition lists, 1H transition lists by Francisca Jofre' bmse000076 15 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000076 16 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000076 17 2011-07-07 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000076 18 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000076 19 2011-09-28 2006-02-23 update BMRB 'Fixed name, sample, and/or conditions in spectral peaks' bmse000076 20 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from citrate for database consistency' bmse000076 21 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000076 22 2012-07-19 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000076 23 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000076 24 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000076 25 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000076 26 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000076 27 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164922 to database loop' bmse000076 28 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000076 29 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000076 30 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000076 31 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000076 32 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000076 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000076 _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. bmse000076 1 2 T. Barrett T. ? bmse000076 1 3 D. Benson D. A. bmse000076 1 4 S. Bryant S. H. bmse000076 1 5 K. Canese K. ? bmse000076 1 6 V. Chetvenin V. ? bmse000076 1 7 D. Church D. M. bmse000076 1 8 M. DiCuccio M. ? bmse000076 1 9 R. Edgar R. ? bmse000076 1 10 S. Federhen S. ? bmse000076 1 11 L. Geer L. Y. bmse000076 1 12 W. Helmberg W. ? bmse000076 1 13 Y. Kapustin Y. ? bmse000076 1 14 D. Kenton D. L. bmse000076 1 15 O. Khovayko O. ? bmse000076 1 16 D. Lipman D. J. bmse000076 1 17 T. Madden T. L. bmse000076 1 18 D. Maglott D. R. bmse000076 1 19 J. Ostell J. ? bmse000076 1 20 K. Pruitt K. D. bmse000076 1 21 G. Schuler G. D. bmse000076 1 22 L. Schriml L. M. bmse000076 1 23 E. Sequeira E. ? bmse000076 1 24 S. Sherry S. T. bmse000076 1 25 K. Sirotkin K. ? bmse000076 1 26 A. Souvorov A. ? bmse000076 1 27 G. Starchenko G. ? bmse000076 1 28 T. Suzek T. O. bmse000076 1 29 R. Tatusov R. ? bmse000076 1 30 T. Tatusova T. A. bmse000076 1 31 L. Bagner L. ? bmse000076 1 32 E. Yaschenko E. ? bmse000076 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000076 _Assembly.ID 1 _Assembly.Name Citrate _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 citrate 1 $citrate yes native no no bmse000076 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_citrate _Entity.Sf_category entity _Entity.Sf_framecode citrate _Entity.Entry_ID bmse000076 _Entity.ID 1 _Entity.Name citrate _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 bmse000076 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 bmse000076 _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 $citrate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000076 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 bmse000076 _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 $citrate 'chemical synthesis' bmse000076 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 bmse000076 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Citrate _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H8 O7' _Chem_comp.Formula_weight 192.1235200000 _Chem_comp.Formula_mono_iso_wt_nat 192.027002611 _Chem_comp.Formula_mono_iso_wt_13C 198.047131638 _Chem_comp.Formula_mono_iso_wt_15N 192.027002611 _Chem_comp.Formula_mono_iso_wt_13C_15N 198.047131638 _Chem_comp.Image_file_name bmse000076.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000076.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-1,2,3-propanetricarboxylic acid' synonym bmse000076 1 Chemfill synonym bmse000076 1 '2-Hydroxytricarballylic acid' synonym bmse000076 1 '3-Carboxy-3-hydroxypentane-1,5-dioic acid' synonym bmse000076 1 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]' synonym bmse000076 1 'Hydrocerol A' synonym bmse000076 1 '1,2,3-Propanetricarboxylic acid, 2-hydroxy-' synonym bmse000076 1 K-Lyte synonym bmse000076 1 'Anhydrous citric acid' synonym bmse000076 1 'F 0001 (polycarboxylic acid)' synonym bmse000076 1 K-Lyte/Cl synonym bmse000076 1 'Kyselina citronova [Czech]' synonym bmse000076 1 Citretten synonym bmse000076 1 'Citric acid, anhydrous' synonym bmse000076 1 'CITRIC ACID' synonym bmse000076 1 'K-Lyte DS' synonym bmse000076 1 Aciletten synonym bmse000076 1 '2-Hydroxypropanetricarboxylic acid' synonym bmse000076 1 Citro synonym bmse000076 1 'Citric acid' synonym bmse000076 1 Citrate synonym bmse000076 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/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) ; INCHI na na bmse000076 1 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) INCHI ALATIS 3.003 bmse000076 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-hydroxypropane-1,2,3-tricarboxylic acid' IUPAC bmse000076 1 'citric acid' IUPAC_TRADITIONAL bmse000076 1 'citric acid' IUPAC_CAS bmse000076 1 'citric acid' IUPAC_OPENEYE bmse000076 1 '2-hydroxypropane-1,2,3-tricarboxylic acid' IUPAC_SYSTEMATIC bmse000076 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C(C(=O)O)C(CC(=O)O)(C(=O)O)O bmse000076 1 canonical C(C(=O)O)C(CC(=O)O)(C(=O)O)O bmse000076 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 C1 C 3.4030 -0.6345 1 bmse000076 1 C2 C 3.7690 0.7315 2 bmse000076 1 C3 C 3.4030 -1.6345 3 bmse000076 1 C4 C 2.7690 0.7315 4 bmse000076 1 C5 C 5.1350 0.3655 5 bmse000076 1 C6 C 4.2690 -0.1345 6 bmse000076 1 O7 O 2.5369 -2.1345 7 bmse000076 1 O9 O 2.2690 1.5976 8 bmse000076 1 O11 O 6.0010 -0.1345 9 bmse000076 1 O13 O 4.7690 -1.0005 10 bmse000076 1 O8 O 4.2690 -2.1345 11 bmse000076 1 O10 O 2.2690 -0.1345 12 bmse000076 1 O12 O 5.1350 1.3655 13 bmse000076 1 H14 H 3.1909 -0.0519 14 bmse000076 1 H15 H 2.7924 -0.7422 15 bmse000076 1 H16 H 4.3516 0.9436 16 bmse000076 1 H17 H 3.6613 1.3421 17 bmse000076 1 H18 H 2.0000 -1.8245 18 bmse000076 1 H19 H 2.5790 2.1345 19 bmse000076 1 H20 H 6.5380 0.1755 20 bmse000076 1 H21 H 4.4590 -1.5375 21 bmse000076 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000076 1 C2 C2 BMRB bmse000076 1 C3 C3 BMRB bmse000076 1 C4 C4 BMRB bmse000076 1 C5 C5 BMRB bmse000076 1 C6 C6 BMRB bmse000076 1 O7 O7 BMRB bmse000076 1 O9 O8 BMRB bmse000076 1 O11 O9 BMRB bmse000076 1 O13 O10 BMRB bmse000076 1 O8 O11 BMRB bmse000076 1 O10 O12 BMRB bmse000076 1 O12 O13 BMRB bmse000076 1 H14 H14 BMRB bmse000076 1 H15 H15 BMRB bmse000076 1 H16 H16 BMRB bmse000076 1 H17 H17 BMRB bmse000076 1 H18 H18 BMRB bmse000076 1 H19 H19 BMRB bmse000076 1 H20 H20 BMRB bmse000076 1 H21 H21 BMRB bmse000076 1 C1 C1 ALATIS bmse000076 1 C2 C2 ALATIS bmse000076 1 C3 C3 ALATIS bmse000076 1 C4 C4 ALATIS bmse000076 1 C5 C5 ALATIS bmse000076 1 C6 C6 ALATIS bmse000076 1 O7 O7 ALATIS bmse000076 1 O9 O9 ALATIS bmse000076 1 O11 O11 ALATIS bmse000076 1 O13 O13 ALATIS bmse000076 1 O8 O8 ALATIS bmse000076 1 O10 O10 ALATIS bmse000076 1 O12 O12 ALATIS bmse000076 1 H14 H14 ALATIS bmse000076 1 H15 H15 ALATIS bmse000076 1 H16 H16 ALATIS bmse000076 1 H17 H17 ALATIS bmse000076 1 H18 H18 ALATIS bmse000076 1 H19 H19 ALATIS bmse000076 1 H20 H20 ALATIS bmse000076 1 H21 H21 ALATIS bmse000076 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 C1 C3 bmse000076 1 2 covalent SING C1 C6 bmse000076 1 3 covalent SING C1 H14 bmse000076 1 4 covalent SING C1 H15 bmse000076 1 5 covalent SING C2 C4 bmse000076 1 6 covalent SING C2 C6 bmse000076 1 7 covalent SING C2 H16 bmse000076 1 8 covalent SING C2 H17 bmse000076 1 9 covalent SING C3 O7 bmse000076 1 10 covalent DOUB C3 O8 bmse000076 1 11 covalent SING C4 O9 bmse000076 1 12 covalent DOUB C4 O10 bmse000076 1 13 covalent SING C5 C6 bmse000076 1 14 covalent SING C5 O11 bmse000076 1 15 covalent DOUB C5 O12 bmse000076 1 16 covalent SING C6 O13 bmse000076 1 17 covalent SING O7 H18 bmse000076 1 18 covalent SING O9 H19 bmse000076 1 19 covalent SING O11 H20 bmse000076 1 20 covalent SING O13 H21 bmse000076 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 85164922 sid Citrate 'matching entry' bmse000076 1 no PubChem 149469 sid Citrate 'matching entry' bmse000076 1 no PubChem 311 cid Citrate 'matching entry' bmse000076 1 no PubChem 3458 sid Citrate 'matching entry' bmse000076 1 no KEGG C00158 'compound ID' Citrate 'matching entry' bmse000076 1 no 'CAS Registry' 12262-73-6 'registry number' Citrate 'matching entry' bmse000076 1 no 'CAS Registry' 245654-34-6 'registry number' Citrate 'matching entry' bmse000076 1 no 'CAS Registry' 43136-35-2 'registry number' Citrate 'matching entry' bmse000076 1 no 'CAS Registry' 77-92-9 'registry number' Citrate 'matching entry' bmse000076 1 no CHEBI 30769 ? Citrate 'matching entry' bmse000076 1 no 'FEMA Number' 2306 ? Citrate 'matching entry' bmse000076 1 no EINECS 201-069-1 ? Citrate 'matching entry' bmse000076 1 no 'Beilstein Handbook Reference' 4-03-00-01272 ? Citrate 'matching entry' bmse000076 1 no HSDB 911 ? Citrate 'matching entry' bmse000076 1 no NSC 30279 ? Citrate 'matching entry' bmse000076 1 no CCRIS 3292 ? Citrate 'matching entry' bmse000076 1 no 'FEMA No.' 2306 ? Citrate 'matching entry' bmse000076 1 no PDB CIT 'Chemical Component' Citrate 'matching entry' bmse000076 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 bmse000076 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000076 _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.Entry_ID _Sample_component.Sample_ID 1 Citrate 'natural abundance' 1 $citrate Solute 100 mM sigma/aldrich Citrate bmse000076 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000076 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000076 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000076 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000076 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000076 _Sample.ID 2 _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.Entry_ID _Sample_component.Sample_ID 1 Citrate 'natural abundance' 1 $citrate Solute 0.5 mM sigma/aldrich Citrate bmse000076 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000076 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000076 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000076 2 5 DSS ? ? ? Reference 2.5 uM ? ? bmse000076 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000076 _Sample.ID 3 _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.Entry_ID _Sample_component.Sample_ID 1 Citrate 'natural abundance' 1 $citrate Solute 2.0 mM sigma/aldrich Citrate bmse000076 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000076 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000076 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000076 3 5 DSS ? ? ? Reference 10 uM ? ? bmse000076 3 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 bmse000076 _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 bmse000076 1 temperature 298 K bmse000076 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000076 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000076 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000076 1 Processing bmse000076 1 'Data analysis' bmse000076 1 'Peak picking' bmse000076 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000076 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000076 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000076 2 'Peak picking' bmse000076 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000076 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000076 _NMR_spectrometer.ID 2 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000076 _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, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000076 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000076 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000076 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000076 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000076 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000076 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000076 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000076 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000076 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000076 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000076 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000076 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000076 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000076 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000076 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000076 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000076 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000076 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000076 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000076 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000076 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000076 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000076 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000076 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000076 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000076 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000076 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000076 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000076 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000076 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000076 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000076 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000076 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000076 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000076 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000076 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000076 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000076 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000076 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000076 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000076 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 bmse000076 _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 bmse000076 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000076 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 bmse000076 _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, 0.5 mM' 1 $sample_1 bmse000076 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000076 1 3 '1D 1H' 1 $sample_1 bmse000076 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000076 1 5 '1D 13C' 1 $sample_1 bmse000076 1 6 '1D DEPT90' 1 $sample_1 bmse000076 1 7 '1D DEPT135' 1 $sample_1 bmse000076 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000076 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000076 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000076 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000076 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 C1 C 13 48.446 1 C1 bmse000076 1 2 1 1 1 C2 C 13 48.446 1 C2 bmse000076 1 3 1 1 1 C3 C 13 182.021 1 C3 bmse000076 1 4 1 1 1 C4 C 13 182.021 1 C4 bmse000076 1 5 1 1 1 C5 C 13 184.740 1 C5 bmse000076 1 6 1 1 1 C6 C 13 77.963 1 C6 bmse000076 1 7 1 1 1 H14 H 1 2.579 1 H14 bmse000076 1 8 1 1 1 H15 H 1 2.579 1 H15 bmse000076 1 9 1 1 1 H16 H 1 2.579 1 H16 bmse000076 1 10 1 1 1 H17 H 1 2.579 1 H17 bmse000076 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000076 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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, 0.5 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000076 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000076 1 2 $software_2 bmse000076 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000076 1 2 bmse000076 1 3 bmse000076 1 4 bmse000076 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 0.17 Height bmse000076 1 2 0.27 Height bmse000076 1 3 0.29 Height bmse000076 1 4 0.18 Height bmse000076 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 2.6589 bmse000076 1 2 1 2.6286 bmse000076 1 3 1 2.5389 bmse000076 1 4 1 2.5086 bmse000076 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000076 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000076 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000076 2 2 $software_2 bmse000076 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000076 2 2 bmse000076 2 3 bmse000076 2 4 bmse000076 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.15 Height bmse000076 2 2 1.85 Height bmse000076 2 3 1.85 Height bmse000076 2 4 1.14 Height bmse000076 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 2.6587 bmse000076 2 2 1 2.6285 bmse000076 2 3 1 2.5394 bmse000076 2 4 1 2.5092 bmse000076 2 stop_ save_ 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 bmse000076 _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 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000076 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000076 3 2 $software_2 bmse000076 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000076 3 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 bmse000076 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 2.579 dd bmse000076 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 2.579 1 1 1 1 H14 bmse000076 3 1 1 2.579 1 1 1 1 H15 bmse000076 3 1 1 2.579 1 1 1 1 H16 bmse000076 3 1 1 2.579 1 1 1 1 H17 bmse000076 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000076 3 2 bmse000076 3 3 bmse000076 3 4 bmse000076 3 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 93234384 Height bmse000076 3 2 148972640 Height bmse000076 3 3 148022512 Height bmse000076 3 4 92800056 Height bmse000076 3 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 2.658 bmse000076 3 2 1 2.628 bmse000076 3 3 1 2.535 bmse000076 3 4 1 2.504 bmse000076 3 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 bmse000076 _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 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000076 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000076 4 2 $software_2 bmse000076 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000076 4 2 bmse000076 4 3 bmse000076 4 4 bmse000076 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 184.740 bmse000076 4 2 1 182.021 bmse000076 4 3 1 77.963 bmse000076 4 4 1 48.446 bmse000076 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 1 184.740 1 1 1 1 C5 bmse000076 4 2 1 182.021 1 1 1 1 C3 bmse000076 4 2 1 182.021 1 1 1 1 C4 bmse000076 4 3 1 77.963 1 1 1 1 C6 bmse000076 4 4 1 48.446 1 1 1 1 C1 bmse000076 4 4 1 48.446 1 1 1 1 C2 bmse000076 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000076 4 2 bmse000076 4 3 bmse000076 4 4 bmse000076 4 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 67541968 Height bmse000076 4 2 180791008 Height bmse000076 4 3 110115320 Height bmse000076 4 4 317109344 Height bmse000076 4 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 1 184.764 bmse000076 4 2 1 182.044 bmse000076 4 3 1 77.977 bmse000076 4 4 1 48.465 bmse000076 4 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 bmse000076 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000076 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 bmse000076 5 2 $software_2 bmse000076 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000076 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 48.446 negative bmse000076 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 48.446 1 1 1 1 C1 bmse000076 5 1 1 48.446 1 1 1 1 C2 bmse000076 5 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 bmse000076 _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 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000076 6 2 C 13 'Full C' 18854.049891114 bmse000076 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 bmse000076 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000076 6 2 bmse000076 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 2.661 1JCH bmse000076 6 1 2 48.461 1JCH bmse000076 6 2 1 2.531 1JCH bmse000076 6 2 2 48.443 1JCH bmse000076 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 2.661 1 1 1 1 H14 bmse000076 6 1 1 2.661 1 1 1 1 H15 bmse000076 6 1 1 2.661 1 1 1 1 H16 bmse000076 6 1 1 2.661 1 1 1 1 H17 bmse000076 6 1 2 48.461 1 1 1 1 C1 bmse000076 6 1 2 48.461 1 1 1 1 C2 bmse000076 6 2 1 2.531 1 1 1 1 H14 bmse000076 6 2 1 2.531 1 1 1 1 H15 bmse000076 6 2 1 2.531 1 1 1 1 H16 bmse000076 6 2 1 2.531 1 1 1 1 H17 bmse000076 6 2 2 48.443 1 1 1 1 C1 bmse000076 6 2 2 48.443 1 1 1 1 C2 bmse000076 6 stop_ save_