data_bmse000043 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000043 _Entry.Title L_lysine _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/BMSE000043 _Entry.BMRB_internal_directory_name L_lysine 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. ? bmse000043 2 Mark Anderson M. E. bmse000043 3 John Markley J. L. bmse000043 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 bmse000043 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000043 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 bmse000043 '1H chemical shifts' 9 bmse000043 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000043 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000043 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000043 4 . . 2007-10-03 2006-02-23 update Author 'Transitions provided by Gareth Westler' bmse000043 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000043 6 . . 2008-03-27 2006-02-23 update BMRB 'Removed bad HH_tocsy data' bmse000043 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000043 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000043 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000043 10 . . 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000043 11 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000043 12 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000043 13 . . 2010-11-30 2006-02-23 update BMRB 'Added 3 PDB IDs to Chem_comp_db_link' bmse000043 14 . . 2010-12-21 2006-02-23 update BMRB 'Removed previous peak lists' bmse000043 15 . . 2010-12-21 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000043 16 . . 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000043 17 . . 2011-02-10 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000043 18 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000043 19 . . 2011-07-07 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000043 20 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000043 21 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from L-lysine for database consistency' bmse000043 22 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000043 23 . . 2012-07-16 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000043 24 . . 2012-07-16 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000043 25 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000043 26 . . 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000043 27 . . 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000043 28 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164891 to database loop' bmse000043 29 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000043 30 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000043 31 . . 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000043 32 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000043 33 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000043 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000043 _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. bmse000043 1 2 T. Barrett T. ? bmse000043 1 3 D. Benson D. A. bmse000043 1 4 S. Bryant S. H. bmse000043 1 5 K. Canese K. ? bmse000043 1 6 V. Chetvenin V. ? bmse000043 1 7 D. Church D. M. bmse000043 1 8 M. DiCuccio M. ? bmse000043 1 9 R. Edgar R. ? bmse000043 1 10 S. Federhen S. ? bmse000043 1 11 L. Geer L. Y. bmse000043 1 12 W. Helmberg W. ? bmse000043 1 13 Y. Kapustin Y. ? bmse000043 1 14 D. Kenton D. L. bmse000043 1 15 O. Khovayko O. ? bmse000043 1 16 D. Lipman D. J. bmse000043 1 17 T. Madden T. L. bmse000043 1 18 D. Maglott D. R. bmse000043 1 19 J. Ostell J. ? bmse000043 1 20 K. Pruitt K. D. bmse000043 1 21 G. Schuler G. D. bmse000043 1 22 L. Schriml L. M. bmse000043 1 23 E. Sequeira E. ? bmse000043 1 24 S. Sherry S. T. bmse000043 1 25 K. Sirotkin K. ? bmse000043 1 26 A. Souvorov A. ? bmse000043 1 27 G. Starchenko G. ? bmse000043 1 28 T. Suzek T. O. bmse000043 1 29 R. Tatusov R. ? bmse000043 1 30 T. Tatusova T. A. bmse000043 1 31 L. Bagner L. ? bmse000043 1 32 E. Yaschenko E. ? bmse000043 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000043 _Assembly.ID 1 _Assembly.Name L-Lysine _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 L_lysine 1 $L_lysine yes native no no bmse000043 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_lysine _Entity.Sf_category entity _Entity.Sf_framecode L_lysine _Entity.Entry_ID bmse000043 _Entity.ID 1 _Entity.Name L-lysine _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 bmse000043 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 bmse000043 _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 $L_lysine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000043 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 bmse000043 _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 $L_lysine 'chemical synthesis' bmse000043 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 bmse000043 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-Lysine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H14 N2 O2' _Chem_comp.Formula_weight 146.1875600000 _Chem_comp.Formula_mono_iso_wt_nat 146.105527704 _Chem_comp.Formula_mono_iso_wt_13C 152.125656731 _Chem_comp.Formula_mono_iso_wt_15N 148.09959749 _Chem_comp.Formula_mono_iso_wt_13C_15N 154.1197265172 _Chem_comp.Image_file_name bmse000043.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000043.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 (S)-Lysine synonym bmse000043 1 'Hexanoic acid, 2,6-diamino-, (S)-' synonym bmse000043 1 'Lysine, L-' synonym bmse000043 1 alpha-Lysine synonym bmse000043 1 '2,6-Diaminohexanoic acid, (S)-' synonym bmse000043 1 'Lysinum [Latin]' synonym bmse000043 1 'Lysine acid' synonym bmse000043 1 'Lisina [Spanish]' synonym bmse000043 1 '(S)-alpha,epsilon-Diaminocaproic acid' synonym bmse000043 1 L-Lysine synonym bmse000043 1 Lysine synonym bmse000043 1 'L-Norleucine, 6-amino-' synonym bmse000043 1 'L-LYSINE, MONOACETATE' synonym bmse000043 1 h-Lys-oh synonym bmse000043 1 Aminutrin synonym bmse000043 1 '2,6-Diaminohexanoic acid' synonym bmse000043 1 'LYS (IUPAC abbreviation)' synonym bmse000043 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/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHI na na bmse000043 1 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHI ALATIS 3.003 bmse000043 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 '(2S)-2,6-diaminohexanoic acid' IUPAC bmse000043 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C(CCN)C[C@@H](C(=O)O)N bmse000043 1 canonical C(CCN)CC(C(=O)O)N bmse000043 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 N8 N 3.4030 1.9050 1 bmse000043 1 C5 C 4.2690 1.4050 2 bmse000043 1 C6 C 5.1350 1.9050 3 bmse000043 1 O9 O 5.1350 2.9050 4 bmse000043 1 C3 C 4.2690 0.4050 5 bmse000043 1 C1 C 3.4030 -0.0950 6 bmse000043 1 C2 C 3.4030 -1.0950 7 bmse000043 1 C4 C 2.5369 -1.5950 8 bmse000043 1 N7 N 2.5369 -2.5950 9 bmse000043 1 O10 O 6.0010 1.4050 10 bmse000043 1 H22 H 2.8660 1.5950 11 bmse000043 1 H23 H 3.4030 2.5250 12 bmse000043 1 H19 H 4.2690 2.0250 13 bmse000043 1 H15 H 4.4810 -0.1776 14 bmse000043 1 H16 H 4.8796 0.5127 15 bmse000043 1 H11 H 3.1909 0.4876 16 bmse000043 1 H12 H 2.7924 -0.2027 17 bmse000043 1 H13 H 3.6150 -1.6776 18 bmse000043 1 H14 H 4.0135 -0.9873 19 bmse000043 1 H17 H 2.3249 -1.0124 20 bmse000043 1 H18 H 1.9264 -1.7027 21 bmse000043 1 H20 H 2.0000 -2.9050 22 bmse000043 1 H21 H 3.0739 -2.9050 23 bmse000043 1 H24 H 6.5380 1.7150 24 bmse000043 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N8 N1 BMRB bmse000043 1 C5 C2 BMRB bmse000043 1 C6 C3 BMRB bmse000043 1 O9 O4 BMRB bmse000043 1 C3 C5 BMRB bmse000043 1 C1 C6 BMRB bmse000043 1 C2 C7 BMRB bmse000043 1 C4 C8 BMRB bmse000043 1 N7 N9 BMRB bmse000043 1 O10 O10 BMRB bmse000043 1 H22 H11 BMRB bmse000043 1 H23 H12 BMRB bmse000043 1 H19 H13 BMRB bmse000043 1 H15 H14 BMRB bmse000043 1 H16 H15 BMRB bmse000043 1 H11 H16 BMRB bmse000043 1 H12 H17 BMRB bmse000043 1 H13 H18 BMRB bmse000043 1 H14 H19 BMRB bmse000043 1 H17 H20 BMRB bmse000043 1 H18 H21 BMRB bmse000043 1 H20 H22 BMRB bmse000043 1 H21 H23 BMRB bmse000043 1 H24 H24 BMRB bmse000043 1 N8 N8 ALATIS bmse000043 1 C5 C5 ALATIS bmse000043 1 C6 C6 ALATIS bmse000043 1 O9 O9 ALATIS bmse000043 1 C3 C3 ALATIS bmse000043 1 C1 C1 ALATIS bmse000043 1 C2 C2 ALATIS bmse000043 1 C4 C4 ALATIS bmse000043 1 N7 N7 ALATIS bmse000043 1 O10 O10 ALATIS bmse000043 1 H22 H22 ALATIS bmse000043 1 H23 H23 ALATIS bmse000043 1 H19 H19 ALATIS bmse000043 1 H15 H15 ALATIS bmse000043 1 H16 H16 ALATIS bmse000043 1 H11 H11 ALATIS bmse000043 1 H12 H12 ALATIS bmse000043 1 H13 H13 ALATIS bmse000043 1 H14 H14 ALATIS bmse000043 1 H17 H17 ALATIS bmse000043 1 H18 H18 ALATIS bmse000043 1 H20 H20 ALATIS bmse000043 1 H21 H21 ALATIS bmse000043 1 H24 H24 ALATIS bmse000043 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 C5 N8 bmse000043 1 2 covalent SING N8 H22 bmse000043 1 3 covalent SING N8 H23 bmse000043 1 4 covalent SING C5 C6 bmse000043 1 5 covalent SING C5 C3 bmse000043 1 6 covalent SING C5 H19 bmse000043 1 7 covalent DOUB C6 O9 bmse000043 1 8 covalent SING C6 O10 bmse000043 1 9 covalent SING C3 C1 bmse000043 1 10 covalent SING C3 H15 bmse000043 1 11 covalent SING C3 H16 bmse000043 1 12 covalent SING C1 C2 bmse000043 1 13 covalent SING C1 H11 bmse000043 1 14 covalent SING C1 H12 bmse000043 1 15 covalent SING C2 C4 bmse000043 1 16 covalent SING C2 H13 bmse000043 1 17 covalent SING C2 H14 bmse000043 1 18 covalent SING C4 N7 bmse000043 1 19 covalent SING C4 H17 bmse000043 1 20 covalent SING C4 H18 bmse000043 1 21 covalent SING N7 H20 bmse000043 1 22 covalent SING N7 H21 bmse000043 1 23 covalent SING O10 H24 bmse000043 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 85164891 sid L-Lysine 'matching entry' bmse000043 1 no PubChem 148795 sid L-Lysine 'matching entry' bmse000043 1 no PubChem 5962 cid L-Lysine 'matching entry' bmse000043 1 no PubChem 3349 sid L-Lysine 'matching entry' bmse000043 1 no KEGG C00047 'compound ID' L-Lysine 'matching entry' bmse000043 1 no 'CAS Registry' 280114-50-3 'registry number' L-Lysine 'matching entry' bmse000043 1 no 'CAS Registry' 48050-57-3 'registry number' L-Lysine 'matching entry' bmse000043 1 no 'CAS Registry' 56-87-1 'registry number' L-Lysine 'matching entry' bmse000043 1 no 'CAS Registry' 57282-49-2 'registry number' L-Lysine 'matching entry' bmse000043 1 no 'CAS Registry' 657-27-2 'registry number' L-Lysine 'matching entry' bmse000043 1 no 'CAS Registry' 6899-06-5 'registry number' L-Lysine 'matching entry' bmse000043 1 no CHEBI 18019 ? L-Lysine 'matching entry' bmse000043 1 no 'Beilstein Handbook Reference' 4-04-00-02717 ? L-Lysine 'matching entry' bmse000043 1 no HSDB 2108 ? L-Lysine 'matching entry' bmse000043 1 no EINECS 200-294-2 ? L-Lysine 'matching entry' bmse000043 1 no PDB DLY 'Chemical Component' L-Lysine 'matching entry' bmse000043 1 no PDB LYS 'Chemical Component' L-Lysine 'matching entry' bmse000043 1 no PDB LYS_LFOH 'Chemical Component' L-Lysine 'matching entry' bmse000043 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 bmse000043 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000043 _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 L-Lysine 'natural abundance' 1 $L_lysine Solute 100 mM sigma/aldrich L-Lysine bmse000043 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000043 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000043 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000043 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000043 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000043 _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 L-Lysine 'natural abundance' 1 $L_lysine Solute 0.5 mM sigma/aldrich L-Lysine bmse000043 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000043 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000043 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000043 2 5 DSS ? ? ? Reference 2.5 uM ? ? bmse000043 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000043 _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 L-Lysine 'natural abundance' 1 $L_lysine Solute 2.0 mM sigma/aldrich L-Lysine bmse000043 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000043 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000043 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000043 3 5 DSS ? ? ? Reference 10 uM ? ? bmse000043 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 bmse000043 _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 bmse000043 1 temperature 298 K bmse000043 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000043 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000043 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000043 1 Processing bmse000043 1 'Data analysis' bmse000043 1 'Peak picking' bmse000043 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 bmse000043 _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 bmse000043 _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 bmse000043 _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 bmse000043 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000043 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000043 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000043 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000043 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000043 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000043 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000043 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000043 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000043 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000043 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' bmse000043 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000043 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000043 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000043 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000043 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000043 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000043 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000043 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000043 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000043 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000043 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000043 1 3 bmse000043_1h.txt text/plain nmr/set01/transitions/1H 'TopSpin Peak list' bmse000043 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000043 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000043 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000043 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000043 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000043 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000043 1 5 bmse000043_13c.txt text/plain nmr/set01/transitions/13C 'TopSpin Peak list' bmse000043 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000043 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000043 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000043 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000043 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000043 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000043 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000043 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000043 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000043 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000043 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000043 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000043 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000043 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000043 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000043 1 11 00.jpg image/jpeg nmr/set04/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000043 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 bmse000043 _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 bmse000043 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000043 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 bmse000043 _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 bmse000043 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000043 1 3 '1D 1H' 1 $sample_1 bmse000043 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000043 1 5 '1D 13C' 1 $sample_1 bmse000043 1 6 '1D DEPT90' 1 $sample_1 bmse000043 1 7 '1D DEPT135' 1 $sample_1 bmse000043 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000043 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000043 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000043 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 bmse000043 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C5 C 13 57.190 1 C2 bmse000043 1 2 1 1 1 C6 C 13 177.484 1 C3 bmse000043 1 3 1 1 1 C3 C 13 32.628 1 C5 bmse000043 1 4 1 1 1 C1 C 13 24.145 1 C6 bmse000043 1 5 1 1 1 C2 C 13 29.137 1 C7 bmse000043 1 6 1 1 1 C4 C 13 41.754 1 C8 bmse000043 1 7 1 1 1 H19 H 1 3.745 1 H13 bmse000043 1 8 1 1 1 H15 H 1 1.895 1 H14 bmse000043 1 9 1 1 1 H16 H 1 1.895 1 H15 bmse000043 1 10 1 1 1 H11 H 1 1.465 1 H16 bmse000043 1 11 1 1 1 H12 H 1 1.465 1 H17 bmse000043 1 12 1 1 1 H13 H 1 1.716 1 H18 bmse000043 1 13 1 1 1 H14 H 1 1.716 1 H19 bmse000043 1 14 1 1 1 H17 H 1 3.012 1 H20 bmse000043 1 15 1 1 1 H18 H 1 3.012 1 H21 bmse000043 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 bmse000043 _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 bmse000043 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 bmse000043 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000043 1 2 bmse000043 1 3 bmse000043 1 4 bmse000043 1 5 bmse000043 1 6 bmse000043 1 7 bmse000043 1 8 bmse000043 1 9 bmse000043 1 10 bmse000043 1 11 bmse000043 1 12 bmse000043 1 13 bmse000043 1 14 bmse000043 1 15 bmse000043 1 16 bmse000043 1 17 bmse000043 1 18 bmse000043 1 19 bmse000043 1 20 bmse000043 1 21 bmse000043 1 22 bmse000043 1 23 bmse000043 1 24 bmse000043 1 25 bmse000043 1 26 bmse000043 1 27 bmse000043 1 28 bmse000043 1 29 bmse000043 1 30 bmse000043 1 31 bmse000043 1 32 bmse000043 1 33 bmse000043 1 34 bmse000043 1 35 bmse000043 1 36 bmse000043 1 37 bmse000043 1 38 bmse000043 1 39 bmse000043 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 0.43 Height bmse000043 1 2 0.54 Height bmse000043 1 3 0.20 Height bmse000043 1 4 0.23 Height bmse000043 1 5 1.29 Height bmse000043 1 6 2.06 Height bmse000043 1 7 1.34 Height bmse000043 1 8 0.07 Height bmse000043 1 9 0.21 Height bmse000043 1 10 0.46 Height bmse000043 1 11 0.63 Height bmse000043 1 12 0.61 Height bmse000043 1 13 0.48 Height bmse000043 1 14 0.22 Height bmse000043 1 15 0.07 Height bmse000043 1 16 0.03 Height bmse000043 1 17 0.03 Height bmse000043 1 18 0.23 Height bmse000043 1 19 0.67 Height bmse000043 1 20 0.98 Height bmse000043 1 21 0.77 Height bmse000043 1 22 0.32 Height bmse000043 1 23 0.03 Height bmse000043 1 24 0.07 Height bmse000043 1 25 0.14 Height bmse000043 1 26 0.19 Height bmse000043 1 27 0.17 Height bmse000043 1 28 0.25 Height bmse000043 1 29 0.25 Height bmse000043 1 30 0.29 Height bmse000043 1 31 0.29 Height bmse000043 1 32 0.25 Height bmse000043 1 33 0.28 Height bmse000043 1 34 0.23 Height bmse000043 1 35 0.24 Height bmse000043 1 36 0.20 Height bmse000043 1 37 0.15 Height bmse000043 1 38 0.09 Height bmse000043 1 39 0.04 Height bmse000043 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 3.6800 bmse000043 1 2 1 3.6683 bmse000043 1 3 1 3.6611 bmse000043 1 4 1 3.6564 bmse000043 1 5 1 3.0156 bmse000043 1 6 1 3.0006 bmse000043 1 7 1 2.9854 bmse000043 1 8 1 1.8985 bmse000043 1 9 1 1.8819 bmse000043 1 10 1 1.8715 bmse000043 1 11 1 1.8610 bmse000043 1 12 1 1.8510 bmse000043 1 13 1 1.8399 bmse000043 1 14 1 1.8289 bmse000043 1 15 1 1.8119 bmse000043 1 16 1 1.7999 bmse000043 1 17 1 1.7530 bmse000043 1 18 1 1.7386 bmse000043 1 19 1 1.7226 bmse000043 1 20 1 1.7075 bmse000043 1 21 1 1.6926 bmse000043 1 22 1 1.6776 bmse000043 1 23 1 1.6643 bmse000043 1 24 1 1.5299 bmse000043 1 25 1 1.5150 bmse000043 1 26 1 1.5023 bmse000043 1 27 1 1.4958 bmse000043 1 28 1 1.4875 bmse000043 1 29 1 1.4832 bmse000043 1 30 1 1.4698 bmse000043 1 31 1 1.4518 bmse000043 1 32 1 1.4372 bmse000043 1 33 1 1.4312 bmse000043 1 34 1 1.4237 bmse000043 1 35 1 1.4196 bmse000043 1 36 1 1.4113 bmse000043 1 37 1 1.4001 bmse000043 1 38 1 1.3881 bmse000043 1 39 1 1.3727 bmse000043 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 bmse000043 _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 bmse000043 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 bmse000043 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000043 2 2 bmse000043 2 3 bmse000043 2 4 bmse000043 2 5 bmse000043 2 6 bmse000043 2 7 bmse000043 2 8 bmse000043 2 9 bmse000043 2 10 bmse000043 2 11 bmse000043 2 12 bmse000043 2 13 bmse000043 2 14 bmse000043 2 15 bmse000043 2 16 bmse000043 2 17 bmse000043 2 18 bmse000043 2 19 bmse000043 2 20 bmse000043 2 21 bmse000043 2 22 bmse000043 2 23 bmse000043 2 24 bmse000043 2 25 bmse000043 2 26 bmse000043 2 27 bmse000043 2 28 bmse000043 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 0.24 Height bmse000043 2 2 0.28 Height bmse000043 2 3 0.11 Height bmse000043 2 4 0.64 Height bmse000043 2 5 1.00 Height bmse000043 2 6 0.68 Height bmse000043 2 7 0.29 Height bmse000043 2 8 0.27 Height bmse000043 2 9 0.21 Height bmse000043 2 10 0.11 Height bmse000043 2 11 0.32 Height bmse000043 2 12 0.47 Height bmse000043 2 13 0.37 Height bmse000043 2 14 0.16 Height bmse000043 2 15 0.07 Height bmse000043 2 16 0.09 Height bmse000043 2 17 0.08 Height bmse000043 2 18 0.12 Height bmse000043 2 19 0.13 Height bmse000043 2 20 0.12 Height bmse000043 2 21 0.11 Height bmse000043 2 22 0.11 Height bmse000043 2 23 0.11 Height bmse000043 2 24 0.11 Height bmse000043 2 25 0.13 Height bmse000043 2 26 0.12 Height bmse000043 2 27 0.09 Height bmse000043 2 28 0.05 Height bmse000043 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 3.7106 bmse000043 2 2 1 3.6983 bmse000043 2 3 1 3.6864 bmse000043 2 4 1 3.0175 bmse000043 2 5 1 3.0024 bmse000043 2 6 1 2.9873 bmse000043 2 7 1 1.8768 bmse000043 2 8 1 1.8671 bmse000043 2 9 1 1.8569 bmse000043 2 10 1 1.7411 bmse000043 2 11 1 1.7251 bmse000043 2 12 1 1.7101 bmse000043 2 13 1 1.6952 bmse000043 2 14 1 1.6800 bmse000043 2 15 1 1.5203 bmse000043 2 16 1 1.5071 bmse000043 2 17 1 1.5014 bmse000043 2 18 1 1.4889 bmse000043 2 19 1 1.4753 bmse000043 2 20 1 1.4653 bmse000043 2 21 1 1.4591 bmse000043 2 22 1 1.4526 bmse000043 2 23 1 1.4451 bmse000043 2 24 1 1.4387 bmse000043 2 25 1 1.4331 bmse000043 2 26 1 1.4218 bmse000043 2 27 1 1.4135 bmse000043 2 28 1 1.3907 bmse000043 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 bmse000043 _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 bmse000043 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 bmse000043 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000043 3 2 bmse000043 3 3 bmse000043 3 4 bmse000043 3 5 bmse000043 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 bmse000043 3 2 2 0.5 integration bmse000043 3 3 2 0.5 integration bmse000043 3 4 2 0.5 integration bmse000043 3 5 2 0.5 integration bmse000043 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 3.745 t bmse000043 3 2 1 3.012 t bmse000043 3 3 1 1.895 m bmse000043 3 4 1 1.716 qn bmse000043 3 5 1 1.465 m bmse000043 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 3.745 1 1 1 1 H19 bmse000043 3 2 1 3.012 1 1 1 1 H17 bmse000043 3 2 1 3.012 1 1 1 1 H18 bmse000043 3 3 1 1.895 1 1 1 1 H15 bmse000043 3 3 1 1.895 1 1 1 1 H16 bmse000043 3 4 1 1.716 1 1 1 1 H13 bmse000043 3 4 1 1.716 1 1 1 1 H14 bmse000043 3 5 1 1.465 1 1 1 1 H11 bmse000043 3 5 1 1.465 1 1 1 1 H12 bmse000043 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000043 3 2 bmse000043 3 3 bmse000043 3 4 bmse000043 3 5 bmse000043 3 6 bmse000043 3 7 bmse000043 3 8 bmse000043 3 9 bmse000043 3 10 bmse000043 3 11 bmse000043 3 12 bmse000043 3 13 bmse000043 3 14 bmse000043 3 15 bmse000043 3 16 bmse000043 3 17 bmse000043 3 18 bmse000043 3 19 bmse000043 3 20 bmse000043 3 21 bmse000043 3 22 bmse000043 3 23 bmse000043 3 24 bmse000043 3 25 bmse000043 3 26 bmse000043 3 27 bmse000043 3 28 bmse000043 3 29 bmse000043 3 30 bmse000043 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 23990326 Height bmse000043 3 2 46288016 Height bmse000043 3 3 24787122 Height bmse000043 3 4 55946232 Height bmse000043 3 5 89025304 Height bmse000043 3 6 59114552 Height bmse000043 3 7 13885967 Height bmse000043 3 8 28122588 Height bmse000043 3 9 42936804 Height bmse000043 3 10 41168316 Height bmse000043 3 11 31993254 Height bmse000043 3 12 16626621 Height bmse000043 3 13 11617838 Height bmse000043 3 14 36158692 Height bmse000043 3 15 53236076 Height bmse000043 3 16 41464044 Height bmse000043 3 17 16034764 Height bmse000043 3 18 6984588 Height bmse000043 3 19 10057595 Height bmse000043 3 20 10121639 Height bmse000043 3 21 14073616 Height bmse000043 3 22 14243274 Height bmse000043 3 23 15677468 Height bmse000043 3 24 13685758 Height bmse000043 3 25 12664975 Height bmse000043 3 26 13438318 Height bmse000043 3 27 15513577 Height bmse000043 3 28 13912365 Height bmse000043 3 29 11340029 Height bmse000043 3 30 5288162 Height bmse000043 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 3.757 bmse000043 3 2 1 3.744 bmse000043 3 3 1 3.733 bmse000043 3 4 1 3.026 bmse000043 3 5 1 3.011 bmse000043 3 6 1 2.996 bmse000043 3 7 1 1.921 bmse000043 3 8 1 1.910 bmse000043 3 9 1 1.901 bmse000043 3 10 1 1.888 bmse000043 3 11 1 1.881 bmse000043 3 12 1 1.868 bmse000043 3 13 1 1.746 bmse000043 3 14 1 1.730 bmse000043 3 15 1 1.715 bmse000043 3 16 1 1.700 bmse000043 3 17 1 1.685 bmse000043 3 18 1 1.529 bmse000043 3 19 1 1.516 bmse000043 3 20 1 1.511 bmse000043 3 21 1 1.502 bmse000043 3 22 1 1.498 bmse000043 3 23 1 1.484 bmse000043 3 24 1 1.472 bmse000043 3 25 1 1.459 bmse000043 3 26 1 1.454 bmse000043 3 27 1 1.441 bmse000043 3 28 1 1.429 bmse000043 3 29 1 1.422 bmse000043 3 30 1 1.397 bmse000043 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 bmse000043 _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 bmse000043 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 bmse000043 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000043 4 2 bmse000043 4 3 bmse000043 4 4 bmse000043 4 5 bmse000043 4 6 bmse000043 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 1 177.484 bmse000043 4 2 1 57.190 bmse000043 4 3 1 41.754 bmse000043 4 4 1 32.628 bmse000043 4 5 1 29.137 bmse000043 4 6 1 24.145 bmse000043 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 1 177.484 1 1 1 1 C6 bmse000043 4 2 1 57.190 1 1 1 1 C5 bmse000043 4 3 1 41.754 1 1 1 1 C4 bmse000043 4 4 1 32.628 1 1 1 1 C3 bmse000043 4 5 1 29.137 1 1 1 1 C2 bmse000043 4 6 1 24.145 1 1 1 1 C1 bmse000043 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000043 4 2 bmse000043 4 3 bmse000043 4 4 bmse000043 4 5 bmse000043 4 6 bmse000043 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 102261224 Height bmse000043 4 2 196572688 Height bmse000043 4 3 190322544 Height bmse000043 4 4 194293552 Height bmse000043 4 5 212465776 Height bmse000043 4 6 204195168 Height bmse000043 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 1 177.506 bmse000043 4 2 1 57.209 bmse000043 4 3 1 41.774 bmse000043 4 4 1 32.648 bmse000043 4 5 1 29.157 bmse000043 4 6 1 24.162 bmse000043 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 bmse000043 _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 bmse000043 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 bmse000043 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000043 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 57.190 bmse000043 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 57.190 1 1 1 1 C5 bmse000043 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 bmse000043 _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 bmse000043 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 bmse000043 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000043 6 2 bmse000043 6 3 bmse000043 6 4 bmse000043 6 5 bmse000043 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 57.191 positive bmse000043 6 2 1 41.756 negative bmse000043 6 3 1 32.630 negative bmse000043 6 4 1 29.140 negative bmse000043 6 5 1 24.148 negative bmse000043 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 57.191 1 1 1 1 C5 bmse000043 6 2 1 41.756 1 1 1 1 C4 bmse000043 6 3 1 32.630 1 1 1 1 C3 bmse000043 6 4 1 29.140 1 1 1 1 C2 bmse000043 6 5 1 24.148 1 1 1 1 C1 bmse000043 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 bmse000043 _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 bmse000043 7 2 C 13 'Full C' 18854.049891 bmse000043 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 bmse000043 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000043 7 2 bmse000043 7 3 bmse000043 7 4 bmse000043 7 5 bmse000043 7 6 bmse000043 7 7 bmse000043 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 3.748 1JCH bmse000043 7 1 2 57.110 1JCH bmse000043 7 2 1 3.013 1JCH bmse000043 7 2 2 41.746 1JCH bmse000043 7 3 1 1.903 1JCH bmse000043 7 3 2 32.649 1JCH bmse000043 7 4 1 1.721 1JCH bmse000043 7 4 2 29.162 1JCH bmse000043 7 5 1 1.483 1JCH bmse000043 7 5 2 24.129 1JCH bmse000043 7 6 1 1.520 LR bmse000043 7 6 2 29.134 LR bmse000043 7 7 1 1.709 LR bmse000043 7 7 2 24.297 LR bmse000043 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 3.748 1 1 1 1 H19 bmse000043 7 1 2 57.110 1 1 1 1 C5 bmse000043 7 2 1 3.013 1 1 1 1 H17 bmse000043 7 2 1 3.013 1 1 1 1 H18 bmse000043 7 2 2 41.746 1 1 1 1 C4 bmse000043 7 3 1 1.903 1 1 1 1 H15 bmse000043 7 3 1 1.903 1 1 1 1 H16 bmse000043 7 3 2 32.649 1 1 1 1 C3 bmse000043 7 4 1 1.721 1 1 1 1 H13 bmse000043 7 4 1 1.721 1 1 1 1 H14 bmse000043 7 4 2 29.162 1 1 1 1 C2 bmse000043 7 5 1 1.483 1 1 1 1 H11 bmse000043 7 5 1 1.483 1 1 1 1 H12 bmse000043 7 5 2 24.129 1 1 1 1 C1 bmse000043 7 6 1 1.520 1 1 1 1 H11 bmse000043 7 6 1 1.520 1 1 1 1 H12 bmse000043 7 6 2 29.134 1 1 1 1 C2 bmse000043 7 7 1 1.709 1 1 1 1 H13 bmse000043 7 7 1 1.709 1 1 1 1 H14 bmse000043 7 7 2 24.297 1 1 1 1 C1 bmse000043 7 stop_ save_