data_bmse000145 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000145 _Entry.Title N_acetyl_L_glutamine _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/BMSE000145 _Entry.BMRB_internal_directory_name N_acetyl_L_glutamine 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. ? bmse000145 2 Mark Anderson M. E. bmse000145 3 John Markley J. L. bmse000145 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 bmse000145 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000145 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000145 '1H chemical shifts' 10 bmse000145 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' bmse000145 2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000145 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000145 4 2007-10-04 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000145 5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000145 6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000145 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000145 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000145 9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000145 10 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000145 11 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000145 12 2010-12-21 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000145 13 2010-12-21 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000145 14 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000145 15 2011-02-10 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000145 16 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000145 17 2011-07-07 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000145 18 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000145 19 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from N-acetyl-L-Glutamine for database consistency' bmse000145 20 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000145 21 2012-07-19 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000145 22 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000145 23 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000145 24 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000145 25 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000145 26 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164974 to database loop' bmse000145 27 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000145 28 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000145 29 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000145 30 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000145 31 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000145 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000145 _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. bmse000145 1 2 T. Barrett T. ? bmse000145 1 3 D. Benson D. A. bmse000145 1 4 S. Bryant S. H. bmse000145 1 5 K. Canese K. ? bmse000145 1 6 V. Chetvenin V. ? bmse000145 1 7 D. Church D. M. bmse000145 1 8 M. DiCuccio M. ? bmse000145 1 9 R. Edgar R. ? bmse000145 1 10 S. Federhen S. ? bmse000145 1 11 L. Geer L. Y. bmse000145 1 12 W. Helmberg W. ? bmse000145 1 13 Y. Kapustin Y. ? bmse000145 1 14 D. Kenton D. L. bmse000145 1 15 O. Khovayko O. ? bmse000145 1 16 D. Lipman D. J. bmse000145 1 17 T. Madden T. L. bmse000145 1 18 D. Maglott D. R. bmse000145 1 19 J. Ostell J. ? bmse000145 1 20 K. Pruitt K. D. bmse000145 1 21 G. Schuler G. D. bmse000145 1 22 L. Schriml L. M. bmse000145 1 23 E. Sequeira E. ? bmse000145 1 24 S. Sherry S. T. bmse000145 1 25 K. Sirotkin K. ? bmse000145 1 26 A. Souvorov A. ? bmse000145 1 27 G. Starchenko G. ? bmse000145 1 28 T. Suzek T. O. bmse000145 1 29 R. Tatusov R. ? bmse000145 1 30 T. Tatusova T. A. bmse000145 1 31 L. Bagner L. ? bmse000145 1 32 E. Yaschenko E. ? bmse000145 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000145 _Assembly.ID 1 _Assembly.Name N-Acetyl-L-Glutamine _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 N_acetyl_L_glutamine 1 $N_acetyl_L_glutamine yes native no no bmse000145 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_N_acetyl_L_glutamine _Entity.Sf_category entity _Entity.Sf_framecode N_acetyl_L_glutamine _Entity.Entry_ID bmse000145 _Entity.ID 1 _Entity.Name N-acetyl-L-Glutamine _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 bmse000145 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 bmse000145 _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 $N_acetyl_L_glutamine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000145 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 bmse000145 _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 $N_acetyl_L_glutamine 'chemical synthesis' bmse000145 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 bmse000145 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name N-Acetyl-L-Glutamine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H12 N2 O4' _Chem_comp.Formula_weight 188.1811800000 _Chem_comp.Formula_mono_iso_wt_nat 188.079706884 _Chem_comp.Formula_mono_iso_wt_13C 195.103190749 _Chem_comp.Formula_mono_iso_wt_15N 190.07377667 _Chem_comp.Formula_mono_iso_wt_13C_15N 197.097260535 _Chem_comp.Image_file_name bmse000145.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000145.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 Acetylglutamine synonym bmse000145 1 N(sup2)-Acetyl-L-glutamine synonym bmse000145 1 Aceglutamide synonym bmse000145 1 N2-Acetyl-L-glutamine synonym bmse000145 1 'Aceglutamida [INN-Spanish]' synonym bmse000145 1 N-Acetyl-L-glutamine synonym bmse000145 1 Aceglutamid synonym bmse000145 1 'L-Glutamine, N2-acetyl-' synonym bmse000145 1 'Glutamine, N2-acetyl-, L- (8CI)' synonym bmse000145 1 'Aceglutamidum [INN-Latin]' synonym bmse000145 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/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13) ; INCHI na na bmse000145 1 InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 INCHI ALATIS 3.003 bmse000145 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-acetamido-4-carbamoyl-butanoic acid' IUPAC bmse000145 1 '2-acetamido-4-carbamoyl-butanoic acid' IUPAC_TRADITIONAL bmse000145 1 '2-acetamido-4-carbamoyl-butanoic acid' IUPAC_CAS bmse000145 1 '2-acetamido-4-carbamoyl-butanoic acid' IUPAC_OPENEYE bmse000145 1 '2-acetamido-4-aminocarbonyl-butanoic acid' IUPAC_SYSTEMATIC bmse000145 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CC(=O)NC(CCC(=O)N)C(=O)O bmse000145 1 canonical CC(=O)NC(CCC(=O)N)C(=O)O bmse000145 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 6.8671 1.5600 1 bmse000145 1 C4 C 6.0010 1.0600 2 bmse000145 1 O10 O 6.0010 0.0600 3 bmse000145 1 N9 N 5.1350 1.5600 4 bmse000145 1 C5 C 4.2690 1.0600 5 bmse000145 1 C2 C 4.2690 0.0600 6 bmse000145 1 C3 C 3.4030 -0.4400 7 bmse000145 1 C6 C 3.4030 -1.4400 8 bmse000145 1 O11 O 4.2690 -1.9400 9 bmse000145 1 N8 N 2.5369 -1.9400 10 bmse000145 1 C7 C 3.4030 1.5600 11 bmse000145 1 O12 O 3.4030 2.5600 12 bmse000145 1 O13 O 2.5369 1.0600 13 bmse000145 1 H16 H 7.1771 1.0231 14 bmse000145 1 H14 H 7.4040 1.8700 15 bmse000145 1 H15 H 6.5571 2.0969 16 bmse000145 1 H24 H 5.1350 2.1800 17 bmse000145 1 H21 H 4.2690 1.8600 18 bmse000145 1 H17 H 4.4810 -0.5226 19 bmse000145 1 H18 H 4.8796 0.1677 20 bmse000145 1 H19 H 3.1909 0.1426 21 bmse000145 1 H20 H 2.7924 -0.5477 22 bmse000145 1 H22 H 2.5369 -2.5600 23 bmse000145 1 H23 H 2.0000 -1.6300 24 bmse000145 1 H25 H 2.0000 1.3700 25 bmse000145 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 bmse000145 1 C4 C2 BMRB bmse000145 1 O10 O3 BMRB bmse000145 1 N9 N4 BMRB bmse000145 1 C5 C5 BMRB bmse000145 1 C2 C6 BMRB bmse000145 1 C3 C7 BMRB bmse000145 1 C6 C8 BMRB bmse000145 1 O11 O9 BMRB bmse000145 1 N8 N10 BMRB bmse000145 1 C7 C11 BMRB bmse000145 1 O12 O12 BMRB bmse000145 1 O13 O13 BMRB bmse000145 1 H16 H14 BMRB bmse000145 1 H14 H15 BMRB bmse000145 1 H15 H16 BMRB bmse000145 1 H24 H17 BMRB bmse000145 1 H21 H18 BMRB bmse000145 1 H17 H19 BMRB bmse000145 1 H18 H20 BMRB bmse000145 1 H19 H21 BMRB bmse000145 1 H20 H22 BMRB bmse000145 1 H22 H23 BMRB bmse000145 1 H23 H24 BMRB bmse000145 1 H25 H25 BMRB bmse000145 1 C1 C1 ALATIS bmse000145 1 C4 C4 ALATIS bmse000145 1 O10 O10 ALATIS bmse000145 1 N9 N9 ALATIS bmse000145 1 C5 C5 ALATIS bmse000145 1 C2 C2 ALATIS bmse000145 1 C3 C3 ALATIS bmse000145 1 C6 C6 ALATIS bmse000145 1 O11 O11 ALATIS bmse000145 1 N8 N8 ALATIS bmse000145 1 C7 C7 ALATIS bmse000145 1 O12 O12 ALATIS bmse000145 1 O13 O13 ALATIS bmse000145 1 H16 H16 ALATIS bmse000145 1 H14 H14 ALATIS bmse000145 1 H15 H15 ALATIS bmse000145 1 H24 H24 ALATIS bmse000145 1 H21 H21 ALATIS bmse000145 1 H17 H17 ALATIS bmse000145 1 H18 H18 ALATIS bmse000145 1 H19 H19 ALATIS bmse000145 1 H20 H20 ALATIS bmse000145 1 H22 H22 ALATIS bmse000145 1 H23 H23 ALATIS bmse000145 1 H25 H25 ALATIS bmse000145 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 C4 bmse000145 1 2 covalent SING C1 H16 bmse000145 1 3 covalent SING C1 H14 bmse000145 1 4 covalent SING C1 H15 bmse000145 1 5 covalent DOUB C4 O10 bmse000145 1 6 covalent SING C4 N9 bmse000145 1 7 covalent SING N9 C5 bmse000145 1 8 covalent SING N9 H24 bmse000145 1 9 covalent SING C5 C2 bmse000145 1 10 covalent SING C5 C7 bmse000145 1 11 covalent SING C5 H21 bmse000145 1 12 covalent SING C2 C3 bmse000145 1 13 covalent SING C2 H17 bmse000145 1 14 covalent SING C2 H18 bmse000145 1 15 covalent SING C3 C6 bmse000145 1 16 covalent SING C3 H19 bmse000145 1 17 covalent SING C3 H20 bmse000145 1 18 covalent DOUB C6 O11 bmse000145 1 19 covalent SING C6 N8 bmse000145 1 20 covalent SING N8 H22 bmse000145 1 21 covalent SING N8 H23 bmse000145 1 22 covalent DOUB C7 O12 bmse000145 1 23 covalent SING C7 O13 bmse000145 1 24 covalent SING O13 H25 bmse000145 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 85164974 sid N-Acetyl-L-Glutamine 'matching entry' bmse000145 1 no PubChem 680315 sid N-Acetyl-L-Glutamine 'matching entry' bmse000145 1 no PubChem 25561 cid N-Acetyl-L-Glutamine 'matching entry' bmse000145 1 no 'CAS Registry' 2490-97-3 'registry number' N-Acetyl-L-Glutamine 'matching entry' bmse000145 1 no 'CAS Registry' 30703-24-3 'registry number' N-Acetyl-L-Glutamine 'matching entry' bmse000145 1 no 'CAS Registry' 7577-60-8 'registry number' N-Acetyl-L-Glutamine 'matching entry' bmse000145 1 no NSC 186896 ? N-Acetyl-L-Glutamine 'matching entry' bmse000145 1 no EINECS 219-647-7 ? N-Acetyl-L-Glutamine 'matching entry' bmse000145 1 no PDB NLQ 'Chemical Component' N-Acetyl-L-Glutamine 'matching entry' bmse000145 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 bmse000145 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000145 _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 'n-acetyl-L- glutamine' 'natural abundance' 1 $N_acetyl_L_glutamine Solute 100 mM sigma/aldrich 'n-acetyl-L- glutamine' bmse000145 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000145 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000145 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000145 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000145 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000145 _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 'n-acetyl-L- glutamine' 'natural abundance' 1 $N_acetyl_L_glutamine Solute 0.5 mM sigma/aldrich 'n-acetyl-L- glutamine' bmse000145 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000145 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000145 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000145 2 5 DSS ? ? ? Reference 2.5 uM ? ? bmse000145 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000145 _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 'n-acetyl-L- glutamine' 'natural abundance' 1 $N_acetyl_L_glutamine Solute 2.0 mM sigma/aldrich 'n-acetyl-L- glutamine' bmse000145 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000145 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000145 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000145 3 5 DSS ? ? ? Reference 10 uM ? ? bmse000145 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 bmse000145 _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 bmse000145 1 temperature 298 K bmse000145 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000145 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000145 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000145 1 Processing bmse000145 1 'Data analysis' bmse000145 1 'Peak picking' bmse000145 1 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 bmse000145 _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 bmse000145 _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 bmse000145 _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 bmse000145 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000145 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000145 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000145 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000145 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000145 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000145 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000145 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000145 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000145 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000145 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/set01/ 'NMR experiment directory' bmse000145 1 1 00.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000145 1 1 01.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000145 1 1 02.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000145 1 2 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000145 1 2 00.png image/png nmr/set02/spectra/1H_2 'Spectral image' bmse000145 1 2 01.png image/png nmr/set02/spectra/1H_2 'Spectral image' bmse000145 1 2 02.png image/png nmr/set02/spectra/1H_2 'Spectral image' bmse000145 1 3 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000145 1 3 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000145 1 3 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000145 1 3 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000145 1 4 2 text/directory nmr/set03/ 'NMR experiment directory' bmse000145 1 4 00.png image/png nmr/set03/spectra/HH_TOCSY 'Spectral image' bmse000145 1 4 01.png image/png nmr/set03/spectra/HH_TOCSY 'Spectral image' bmse000145 1 5 3 text/directory nmr/set03/ 'NMR experiment directory' bmse000145 1 5 00.png image/png nmr/set03/spectra/13C 'Spectral image' bmse000145 1 5 01.png image/png nmr/set03/spectra/13C 'Spectral image' bmse000145 1 5 02.png image/png nmr/set03/spectra/13C 'Spectral image' bmse000145 1 6 4 text/directory nmr/set03/ 'NMR experiment directory' bmse000145 1 6 00.png image/png nmr/set03/spectra/DEPT_90 'Spectral image' bmse000145 1 7 5 text/directory nmr/set03/ 'NMR experiment directory' bmse000145 1 7 00.png image/png nmr/set03/spectra/DEPT_135 'Spectral image' bmse000145 1 7 01.png image/png nmr/set03/spectra/DEPT_135 'Spectral image' bmse000145 1 8 6 text/directory nmr/set03/ 'NMR experiment directory' bmse000145 1 8 00.png image/png nmr/set03/spectra/1H_13C_HSQC 'Spectral image' bmse000145 1 8 01.png image/png nmr/set03/spectra/1H_13C_HSQC 'Spectral image' bmse000145 1 9 7 text/directory nmr/set03/ 'NMR experiment directory' bmse000145 1 9 00.png image/png nmr/set03/spectra/1H_13C_HMBC 'Spectral image' bmse000145 1 9 01.png image/png nmr/set03/spectra/1H_13C_HMBC 'Spectral image' bmse000145 1 9 02.png image/png nmr/set03/spectra/1H_13C_HMBC 'Spectral image' bmse000145 1 10 8 text/directory nmr/set03/ 'NMR experiment directory' bmse000145 1 10 00.png image/png nmr/set03/spectra/HH_COSY 'Spectral image' bmse000145 1 10 01.png image/png nmr/set03/spectra/HH_COSY 'Spectral image' bmse000145 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000145 1 11 00.jpg image/jpeg nmr/set04/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000145 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 bmse000145 _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 bmse000145 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000145 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 bmse000145 _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 bmse000145 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000145 1 3 '1D 1H' 1 $sample_1 bmse000145 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000145 1 5 '1D 13C' 1 $sample_1 bmse000145 1 6 '1D DEPT90' 1 $sample_1 bmse000145 1 7 '1D DEPT135' 1 $sample_1 bmse000145 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000145 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000145 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000145 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 bmse000145 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 24.627 1 C1 bmse000145 1 2 1 1 1 C4 C 13 176.412 1 C2 bmse000145 1 3 1 1 1 C5 C 13 57.380 1 C5 bmse000145 1 4 1 1 1 C2 C 13 30.451 1 C6 bmse000145 1 5 1 1 1 C3 C 13 34.454 1 C7 bmse000145 1 6 1 1 1 C6 C 13 181.372 4 C8 bmse000145 1 7 1 1 1 C6 C 13 181.170 4 C8 bmse000145 1 8 1 1 1 C7 C 13 181.372 4 C11 bmse000145 1 9 1 1 1 C7 C 13 181.170 4 C11 bmse000145 1 10 1 1 1 H16 H 1 2.022 1 H14 bmse000145 1 11 1 1 1 H14 H 1 2.022 1 H15 bmse000145 1 12 1 1 1 H15 H 1 2.022 1 H16 bmse000145 1 13 1 1 1 H21 H 1 4.150 1 H18 bmse000145 1 14 1 1 1 H17 H 1 2.109 2 H19 bmse000145 1 15 1 1 1 H17 H 1 1.912 2 H19 bmse000145 1 16 1 1 1 H18 H 1 2.109 2 H20 bmse000145 1 17 1 1 1 H18 H 1 1.912 2 H20 bmse000145 1 18 1 1 1 H19 H 1 2.318 1 H21 bmse000145 1 19 1 1 1 H20 H 1 2.318 1 H22 bmse000145 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 6 bmse000145 1 1 8 bmse000145 1 2 7 bmse000145 1 2 9 bmse000145 1 3 14 bmse000145 1 3 16 bmse000145 1 4 15 bmse000145 1 4 17 bmse000145 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 bmse000145 _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 bmse000145 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 bmse000145 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000145 1 2 bmse000145 1 3 bmse000145 1 4 bmse000145 1 5 bmse000145 1 6 bmse000145 1 7 bmse000145 1 8 bmse000145 1 9 bmse000145 1 10 bmse000145 1 11 bmse000145 1 12 bmse000145 1 13 bmse000145 1 14 bmse000145 1 15 bmse000145 1 16 bmse000145 1 17 bmse000145 1 18 bmse000145 1 19 bmse000145 1 20 bmse000145 1 21 bmse000145 1 22 bmse000145 1 23 bmse000145 1 24 bmse000145 1 25 bmse000145 1 26 bmse000145 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 0.67 Height bmse000145 1 2 0.74 Height bmse000145 1 3 0.76 Height bmse000145 1 4 0.69 Height bmse000145 1 5 0.98 Height bmse000145 1 6 0.96 Height bmse000145 1 7 2.59 Height bmse000145 1 8 1.82 Height bmse000145 1 9 0.32 Height bmse000145 1 10 0.27 Height bmse000145 1 11 0.46 Height bmse000145 1 12 0.58 Height bmse000145 1 13 0.28 Height bmse000145 1 14 0.38 Height bmse000145 1 15 0.61 Height bmse000145 1 16 0.54 Height bmse000145 1 17 0.27 Height bmse000145 1 18 0.24 Height bmse000145 1 19 11.93 Height bmse000145 1 20 0.30 Height bmse000145 1 21 0.40 Height bmse000145 1 22 0.52 Height bmse000145 1 23 0.59 Height bmse000145 1 24 0.50 Height bmse000145 1 25 0.47 Height bmse000145 1 26 0.21 Height bmse000145 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.1634 bmse000145 1 2 1 4.1542 bmse000145 1 3 1 4.1453 bmse000145 1 4 1 4.1362 bmse000145 1 5 1 2.3333 bmse000145 1 6 1 2.3306 bmse000145 1 7 1 2.3175 bmse000145 1 8 1 2.3011 bmse000145 1 9 1 2.1470 bmse000145 1 10 1 2.1377 bmse000145 1 11 1 2.1309 bmse000145 1 12 1 2.1214 bmse000145 1 13 1 2.1151 bmse000145 1 14 1 2.1096 bmse000145 1 15 1 2.1031 bmse000145 1 16 1 2.0937 bmse000145 1 17 1 2.0870 bmse000145 1 18 1 2.0777 bmse000145 1 19 1 2.0202 bmse000145 1 20 1 1.9494 bmse000145 1 21 1 1.9359 bmse000145 1 22 1 1.9322 bmse000145 1 23 1 1.9189 bmse000145 1 24 1 1.9044 bmse000145 1 25 1 1.8897 bmse000145 1 26 1 1.8736 bmse000145 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 bmse000145 _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 bmse000145 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 bmse000145 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000145 2 2 bmse000145 2 3 bmse000145 2 4 bmse000145 2 5 bmse000145 2 6 bmse000145 2 7 bmse000145 2 8 bmse000145 2 9 bmse000145 2 10 bmse000145 2 11 bmse000145 2 12 bmse000145 2 13 bmse000145 2 14 bmse000145 2 15 bmse000145 2 16 bmse000145 2 17 bmse000145 2 18 bmse000145 2 19 bmse000145 2 20 bmse000145 2 21 bmse000145 2 22 bmse000145 2 23 bmse000145 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 0.28 Height bmse000145 2 2 0.31 Height bmse000145 2 3 0.32 Height bmse000145 2 4 0.29 Height bmse000145 2 5 0.35 Height bmse000145 2 6 0.90 Height bmse000145 2 7 0.64 Height bmse000145 2 8 0.11 Height bmse000145 2 9 0.09 Height bmse000145 2 10 0.16 Height bmse000145 2 11 0.20 Height bmse000145 2 12 0.13 Height bmse000145 2 13 0.22 Height bmse000145 2 14 0.19 Height bmse000145 2 15 0.10 Height bmse000145 2 16 0.08 Height bmse000145 2 17 4.39 Height bmse000145 2 18 0.10 Height bmse000145 2 19 0.18 Height bmse000145 2 20 0.21 Height bmse000145 2 21 0.18 Height bmse000145 2 22 0.17 Height bmse000145 2 23 0.07 Height bmse000145 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 4.1629 bmse000145 2 2 1 4.1537 bmse000145 2 3 1 4.1448 bmse000145 2 4 1 4.1357 bmse000145 2 5 1 2.3307 bmse000145 2 6 1 2.3173 bmse000145 2 7 1 2.3010 bmse000145 2 8 1 2.1471 bmse000145 2 9 1 2.1380 bmse000145 2 10 1 2.1312 bmse000145 2 11 1 2.1214 bmse000145 2 12 1 2.1100 bmse000145 2 13 1 2.1033 bmse000145 2 14 1 2.0938 bmse000145 2 15 1 2.0874 bmse000145 2 16 1 2.0781 bmse000145 2 17 1 2.0201 bmse000145 2 18 1 1.9493 bmse000145 2 19 1 1.9319 bmse000145 2 20 1 1.9187 bmse000145 2 21 1 1.9038 bmse000145 2 22 1 1.8896 bmse000145 2 23 1 1.8735 bmse000145 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 bmse000145 _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 bmse000145 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 bmse000145 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000145 3 2 bmse000145 3 3 bmse000145 3 4 bmse000145 3 5 bmse000145 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 bmse000145 3 2 2 0.5 integration bmse000145 3 3 1 0.5 integration bmse000145 3 4 3 0.5 integration bmse000145 3 5 1 0.5 integration bmse000145 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 4.150 dd bmse000145 3 2 1 2.318 t bmse000145 3 3 1 2.109 m bmse000145 3 4 1 2.022 s bmse000145 3 5 1 1.912 m bmse000145 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 4.150 1 1 1 1 H21 bmse000145 3 2 1 2.318 1 1 1 1 H19 bmse000145 3 2 1 2.318 1 1 1 1 H20 bmse000145 3 3 1 2.109 1 1 1 1 H17 bmse000145 3 3 1 2.109 1 1 1 1 H18 bmse000145 3 4 1 2.022 1 1 1 1 H16 bmse000145 3 4 1 2.022 1 1 1 1 H14 bmse000145 3 4 1 2.022 1 1 1 1 H15 bmse000145 3 5 1 1.912 1 1 1 1 H17 bmse000145 3 5 1 1.912 1 1 1 1 H18 bmse000145 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000145 3 2 bmse000145 3 3 bmse000145 3 4 bmse000145 3 5 bmse000145 3 6 bmse000145 3 7 bmse000145 3 8 bmse000145 3 9 bmse000145 3 10 bmse000145 3 11 bmse000145 3 12 bmse000145 3 13 bmse000145 3 14 bmse000145 3 15 bmse000145 3 16 bmse000145 3 17 bmse000145 3 18 bmse000145 3 19 bmse000145 3 20 bmse000145 3 21 bmse000145 3 22 bmse000145 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 24316364 Height bmse000145 3 2 27155134 Height bmse000145 3 3 27427432 Height bmse000145 3 4 25065270 Height bmse000145 3 5 45455316 Height bmse000145 3 6 105684032 Height bmse000145 3 7 74320224 Height bmse000145 3 8 10422363 Height bmse000145 3 9 11735437 Height bmse000145 3 10 18356146 Height bmse000145 3 11 24044010 Height bmse000145 3 12 17222692 Height bmse000145 3 13 26303438 Height bmse000145 3 14 22005282 Height bmse000145 3 15 12075168 Height bmse000145 3 16 9692746 Height bmse000145 3 17 428106528 Height bmse000145 3 18 11261612 Height bmse000145 3 19 22967126 Height bmse000145 3 20 26400588 Height bmse000145 3 21 22331062 Height bmse000145 3 22 18951056 Height bmse000145 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 4.163 bmse000145 3 2 1 4.152 bmse000145 3 3 1 4.144 bmse000145 3 4 1 4.135 bmse000145 3 5 1 2.331 bmse000145 3 6 1 2.317 bmse000145 3 7 1 2.300 bmse000145 3 8 1 2.143 bmse000145 3 9 1 2.134 bmse000145 3 10 1 2.127 bmse000145 3 11 1 2.117 bmse000145 3 12 1 2.105 bmse000145 3 13 1 2.099 bmse000145 3 14 1 2.089 bmse000145 3 15 1 2.084 bmse000145 3 16 1 2.073 bmse000145 3 17 1 2.021 bmse000145 3 18 1 1.948 bmse000145 3 19 1 1.931 bmse000145 3 20 1 1.918 bmse000145 3 21 1 1.902 bmse000145 3 22 1 1.889 bmse000145 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 bmse000145 _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 bmse000145 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 bmse000145 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000145 4 2 bmse000145 4 3 bmse000145 4 4 bmse000145 4 5 bmse000145 4 6 bmse000145 4 7 bmse000145 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 1 181.372 bmse000145 4 2 1 181.170 bmse000145 4 3 1 176.412 bmse000145 4 4 1 57.380 bmse000145 4 5 1 34.454 bmse000145 4 6 1 30.451 bmse000145 4 7 1 24.627 bmse000145 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 1 181.372 1 1 1 1 C7 bmse000145 4 1 1 181.372 1 1 1 1 C6 bmse000145 4 2 1 181.170 1 1 1 1 C7 bmse000145 4 2 1 181.170 1 1 1 1 C6 bmse000145 4 3 1 176.412 1 1 1 1 C1 bmse000145 4 4 1 57.380 1 1 1 1 C5 bmse000145 4 5 1 34.454 1 1 1 1 C3 bmse000145 4 6 1 30.451 1 1 1 1 C2 bmse000145 4 7 1 24.627 1 1 1 1 C1 bmse000145 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000145 4 2 bmse000145 4 3 bmse000145 4 4 bmse000145 4 5 bmse000145 4 6 bmse000145 4 7 bmse000145 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 91383840 Height bmse000145 4 2 111769856 Height bmse000145 4 3 116699672 Height bmse000145 4 4 183314896 Height bmse000145 4 5 197847760 Height bmse000145 4 6 225768288 Height bmse000145 4 7 258307920 Height bmse000145 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 1 181.389 bmse000145 4 2 1 181.187 bmse000145 4 3 1 176.437 bmse000145 4 4 1 57.391 bmse000145 4 5 1 34.475 bmse000145 4 6 1 30.470 bmse000145 4 7 1 24.644 bmse000145 4 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 bmse000145 _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 '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' 29761.9047619048 bmse000145 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 bmse000145 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000145 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 57.380 bmse000145 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 57.380 1 1 1 1 C5 bmse000145 5 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 bmse000145 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '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 bmse000145 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 bmse000145 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000145 6 2 bmse000145 6 3 bmse000145 6 4 bmse000145 6 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 57.380 positive bmse000145 6 2 1 34.456 negative bmse000145 6 3 1 30.450 negative bmse000145 6 4 1 24.628 positive bmse000145 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 57.380 1 1 1 1 C5 bmse000145 6 2 1 34.456 1 1 1 1 C3 bmse000145 6 3 1 30.450 1 1 1 1 C2 bmse000145 6 4 1 24.628 1 1 1 1 C1 bmse000145 6 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 bmse000145 _Spectral_peak_list.ID 7 _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 bmse000145 7 2 C 13 'Full C' 18854.049891114 bmse000145 7 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 bmse000145 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000145 7 2 bmse000145 7 3 bmse000145 7 4 bmse000145 7 5 bmse000145 7 6 bmse000145 7 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.151 1JCH bmse000145 7 1 2 57.364 1JCH bmse000145 7 2 1 2.316 1JCH bmse000145 7 2 2 34.512 1JCH bmse000145 7 3 1 2.113 1JCH bmse000145 7 3 2 30.436 1JCH bmse000145 7 4 1 1.918 1JCH bmse000145 7 4 2 30.436 1JCH bmse000145 7 5 1 2.017 1JCH bmse000145 7 5 2 24.599 1JCH bmse000145 7 6 1 2.313 LR bmse000145 7 6 2 30.458 LR bmse000145 7 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.151 1 1 1 1 H21 bmse000145 7 1 2 57.364 1 1 1 1 C5 bmse000145 7 2 1 2.316 1 1 1 1 H19 bmse000145 7 2 1 2.316 1 1 1 1 H20 bmse000145 7 2 2 34.512 1 1 1 1 C3 bmse000145 7 3 1 2.113 1 1 1 1 H17 bmse000145 7 3 1 2.113 1 1 1 1 H18 bmse000145 7 3 2 30.436 1 1 1 1 C2 bmse000145 7 4 1 1.918 1 1 1 1 H17 bmse000145 7 4 1 1.918 1 1 1 1 H18 bmse000145 7 4 2 30.436 1 1 1 1 C2 bmse000145 7 5 1 2.017 1 1 1 1 H16 bmse000145 7 5 1 2.017 1 1 1 1 H14 bmse000145 7 5 1 2.017 1 1 1 1 H15 bmse000145 7 5 2 24.599 1 1 1 1 C1 bmse000145 7 6 1 2.313 1 1 1 1 H17 bmse000145 7 6 1 2.313 1 1 1 1 H18 bmse000145 7 6 2 30.458 1 1 1 1 C2 bmse000145 7 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000145 _Spectral_peak_list.ID 8 _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 9 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000145 8 2 C 13 'Full C' 29664.5950108848 bmse000145 8 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 bmse000145 8 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000145 8 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 2.013 LR bmse000145 8 1 2 176.329 LR bmse000145 8 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 2.013 1 1 1 1 H16 bmse000145 8 1 1 2.013 1 1 1 1 H14 bmse000145 8 1 1 2.013 1 1 1 1 H15 bmse000145 8 1 2 176.329 1 1 1 1 C1 bmse000145 8 stop_ save_