data_bmse000397 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000397 _Entry.Title DL-Methionine _Entry.Version_type update _Entry.Submission_date 2008-01-29 _Entry.Accession_date 2008-01-29 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-01-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000397 _Entry.BMRB_internal_directory_name DL_Methionine_sulfoxide loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000397 2 Ian Lewis ? bmse000397 3 Francisca Jofre ? bmse000397 4 Mark Anderson E. bmse000397 5 John Markley L. bmse000397 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 bmse000397 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000397 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 5 bmse000397 '1H chemical shifts' 8 bmse000397 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-01-29 2008-01-29 original BMRB 'Original spectra from MMC' bmse000397 2 . . 2008-02-28 2008-01-29 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000397 3 . . 2008-04-08 2008-01-29 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000397 4 . . 2008-07-09 2008-01-29 update BMRB 'fixed misplaced 2D coordinates' bmse000397 5 . . 2008-10-21 2008-01-29 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000397 6 . . 2008-10-21 2008-01-29 update BMRB 'Added assembly and entity information' bmse000397 7 . . 2008-10-28 2008-01-29 update BMRB 'added image and structure file paths' bmse000397 8 . . 2008-11-03 2008-01-29 update BMRB 'Altered tag names due to dictionary update' bmse000397 9 . . 2009-07-20 2008-01-29 update BMRB 'Updated the InChI string to match PubChem' bmse000397 10 . . 2010-11-11 2008-01-29 update BMRB 'Reset sweep widths to those found in parameter files' bmse000397 11 . . 2010-11-30 2008-01-29 update BMRB 'Added 2 PDB IDs to Chem_comp_db_link' bmse000397 12 . . 2011-01-31 2008-01-29 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000397 13 . . 2011-03-04 2008-01-29 update BMRB 'Fixed peak list ID issue' bmse000397 14 . . 2011-04-04 2008-01-29 update BMRB 'Added Provenance tag to chem_comp' bmse000397 15 . . 2011-04-11 2008-01-29 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000397 16 . . 2011-09-09 2008-01-29 update BMRB 'Brought up to date with latest Dictionary' bmse000397 17 . . 2011-09-21 2008-01-29 update BMRB 'Standardized Experiment_file data paths' bmse000397 18 . . 2011-09-21 2008-01-29 update BMRB 'Added base dir to data file path' bmse000397 19 . . 2011-12-14 2008-01-29 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000397 20 . . 2012-09-13 2008-01-29 update BMRB 'Added PubChem SID 85165189 to database loop' bmse000397 21 . . 2012-10-17 2008-01-29 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000397 22 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000397 23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000397 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000397 _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. bmse000397 1 2 T. Barrett T. ? bmse000397 1 3 D. Benson D. A. bmse000397 1 4 S. Bryant S. H. bmse000397 1 5 K. Canese K. ? bmse000397 1 6 V. Chetvenin V. ? bmse000397 1 7 D. Church D. M. bmse000397 1 8 M. DiCuccio M. ? bmse000397 1 9 R. Edgar R. ? bmse000397 1 10 S. Federhen S. ? bmse000397 1 11 L. Geer L. Y. bmse000397 1 12 W. Helmberg W. ? bmse000397 1 13 Y. Kapustin Y. ? bmse000397 1 14 D. Kenton D. L. bmse000397 1 15 O. Khovayko O. ? bmse000397 1 16 D. Lipman D. J. bmse000397 1 17 T. Madden T. L. bmse000397 1 18 D. Maglott D. R. bmse000397 1 19 J. Ostell J. ? bmse000397 1 20 K. Pruitt K. D. bmse000397 1 21 G. Schuler G. D. bmse000397 1 22 L. Schriml L. M. bmse000397 1 23 E. Sequeira E. ? bmse000397 1 24 S. Sherry S. T. bmse000397 1 25 K. Sirotkin K. ? bmse000397 1 26 A. Souvorov A. ? bmse000397 1 27 G. Starchenko G. ? bmse000397 1 28 T. Suzek T. O. bmse000397 1 29 R. Tatusov R. ? bmse000397 1 30 T. Tatusova T. A. bmse000397 1 31 L. Bagner L. ? bmse000397 1 32 E. Yaschenko E. ? bmse000397 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000397 _Assembly.ID 1 _Assembly.Name 'DL-Methionine sulfoxide' _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 DL-Methionine 1 $DL-Methionine yes native no no bmse000397 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DL-Methionine _Entity.Sf_category entity _Entity.Sf_framecode DL-Methionine _Entity.Entry_ID bmse000397 _Entity.ID 1 _Entity.Name 'DL-Methionine sulfoxide' _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 bmse000397 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 bmse000397 _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 $DL-Methionine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000397 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 bmse000397 _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 $DL-Methionine 'chemical synthesis' bmse000397 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 bmse000397 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'DL-Methionine sulfoxide' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000397 _Chem_comp.InChI_code InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O3 S' _Chem_comp.Formula_weight 165.21074 _Chem_comp.Formula_mono_iso_wt_nat 165.0459639146 _Chem_comp.Formula_mono_iso_wt_13C 170.0627381036 _Chem_comp.Formula_mono_iso_wt_15N 166.0429988078 _Chem_comp.Formula_mono_iso_wt_13C_15N 171.0597729968 _Chem_comp.Image_file_name bmse000397.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000397.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 (2S)-2-amino-4-[(R)-methylsulfinyl]butanoate synonym bmse000397 1 L-METHIONINE_SULFOXIDE synonym bmse000397 1 '2-Amino-4-(methylsulfinyl)butyric acid' synonym bmse000397 1 'methionine sulfoxide' synonym bmse000397 1 '2-Amino-4-(methylsulfinyl)butanoic acid' synonym bmse000397 1 L-methionine-S-sulfoxide synonym bmse000397 1 'L-methionine S-oxide' synonym bmse000397 1 'L-methionine sulfoxide' synonym bmse000397 1 'Butyric acid, 2-amino-4-(methylsulfinyl)-' synonym bmse000397 1 '(1)-2-Amino-4-(methylsulphinyl)butyric acid' synonym bmse000397 1 'Uethionine, S-oxide' synonym bmse000397 1 'Butanoic acid, 2-amino-4-(methylsulfinyl)-' synonym bmse000397 1 '2-Amino-4-(methylsulphinyl)butyric acid' synonym bmse000397 1 'DL-Methionine sulfoxide' synonym bmse000397 1 'Methionine sulfoxide' synonym bmse000397 1 S-Oxymethionine synonym bmse000397 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/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) INCHI na na bmse000397 1 InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1 INCHI ALATIS 3.003 bmse000397 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-amino-4-methylsulfinylbutanoic acid' PUBCHEM_IUPAC_NAME bmse000397 1 '2-amino-4-methylsulfinyl-butyric acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000397 1 '2-amino-4-methylsulfinyl-butanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000397 1 '2-amino-4-methylsulfinylbutanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000397 1 '2-amino-4-methylsulfinyl-butanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000397 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CS(=O)CCC(C(=O)O)N bmse000397 1 isomeric CS(=O)CCC(C(=O)O)N bmse000397 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 S10 S 2.8660 -1.7500 1 bmse000397 1 O7 O 5.4641 0.7500 2 bmse000397 1 O9 O 3.7321 -2.2500 3 bmse000397 1 O8 O 4.5981 2.2500 4 bmse000397 1 N6 N 2.8660 1.2500 5 bmse000397 1 C2 C 3.7321 -0.2500 6 bmse000397 1 C4 C 3.7321 0.7500 7 bmse000397 1 C3 C 2.8660 -0.7500 8 bmse000397 1 C5 C 4.5981 1.2500 9 bmse000397 1 C1 C 2.0000 -2.2500 10 bmse000397 1 H14 H 3.9441 -0.8326 11 bmse000397 1 H15 H 4.3426 -0.1423 12 bmse000397 1 H18 H 3.7321 1.3700 13 bmse000397 1 H16 H 2.6540 -0.1674 14 bmse000397 1 H17 H 2.2554 -0.8577 15 bmse000397 1 H19 H 2.3291 0.9400 16 bmse000397 1 H20 H 2.8660 1.8700 17 bmse000397 1 H12 H 1.6900 -1.7131 18 bmse000397 1 H13 H 1.4631 -2.5600 19 bmse000397 1 H11 H 2.3100 -2.7869 20 bmse000397 1 H21 H 6.0010 1.0600 21 bmse000397 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID S10 S1 BMRB bmse000397 1 O7 O2 BMRB bmse000397 1 O9 O3 BMRB bmse000397 1 O8 O4 BMRB bmse000397 1 N6 N5 BMRB bmse000397 1 C2 C6 BMRB bmse000397 1 C4 C7 BMRB bmse000397 1 C3 C8 BMRB bmse000397 1 C5 C9 BMRB bmse000397 1 C1 C10 BMRB bmse000397 1 H14 H11 BMRB bmse000397 1 H15 H12 BMRB bmse000397 1 H18 H13 BMRB bmse000397 1 H16 H14 BMRB bmse000397 1 H17 H15 BMRB bmse000397 1 H19 H16 BMRB bmse000397 1 H20 H17 BMRB bmse000397 1 H12 H18 BMRB bmse000397 1 H13 H19 BMRB bmse000397 1 H11 H20 BMRB bmse000397 1 H21 H21 BMRB bmse000397 1 S10 S10 ALATIS bmse000397 1 O7 O7 ALATIS bmse000397 1 O9 O9 ALATIS bmse000397 1 O8 O8 ALATIS bmse000397 1 N6 N6 ALATIS bmse000397 1 C2 C2 ALATIS bmse000397 1 C4 C4 ALATIS bmse000397 1 C3 C3 ALATIS bmse000397 1 C5 C5 ALATIS bmse000397 1 C1 C1 ALATIS bmse000397 1 H14 H14 ALATIS bmse000397 1 H15 H15 ALATIS bmse000397 1 H18 H18 ALATIS bmse000397 1 H16 H16 ALATIS bmse000397 1 H17 H17 ALATIS bmse000397 1 H19 H19 ALATIS bmse000397 1 H20 H20 ALATIS bmse000397 1 H12 H12 ALATIS bmse000397 1 H13 H13 ALATIS bmse000397 1 H11 H11 ALATIS bmse000397 1 H21 H21 ALATIS bmse000397 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB S10 O9 bmse000397 1 2 covalent SING S10 C3 bmse000397 1 3 covalent SING S10 C1 bmse000397 1 4 covalent SING O7 C5 bmse000397 1 5 covalent SING O7 H21 bmse000397 1 6 covalent DOUB O8 C5 bmse000397 1 7 covalent SING N6 C4 bmse000397 1 8 covalent SING N6 H19 bmse000397 1 9 covalent SING N6 H20 bmse000397 1 10 covalent SING C2 C4 bmse000397 1 11 covalent SING C2 C3 bmse000397 1 12 covalent SING C2 H14 bmse000397 1 13 covalent SING C2 H15 bmse000397 1 14 covalent SING C4 C5 bmse000397 1 15 covalent SING C4 H18 bmse000397 1 16 covalent SING C3 H16 bmse000397 1 17 covalent SING C3 H17 bmse000397 1 18 covalent SING C1 H12 bmse000397 1 19 covalent SING C1 H13 bmse000397 1 20 covalent SING C1 H11 bmse000397 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 85165189 sid 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no PubChem 847 cid 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no PubChem 46508428 sid 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no PubChem 2890 sid 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no PubChem 24883330 sid 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no PubChem 24439206 sid 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no PubChem 690121 sid 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no PubChem 5467284 sid 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no 'CAS Registry' 4241-59-2 'registry number' 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no 'CAS Registry' 454-41-1 'registry number' 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no 'CAS Registry' 62697-73-8 'registry number' 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no Sigma-Aldrich 64430_FLUKA ? 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no ChemIDplus 062697738 ? 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no ChemSpider 824 ? 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no EINECS 207-225-5 ? 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no DrugBank DB02467 ? 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no ChemDB 4116650 ? 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no PDB MHO 'Chemical Component' 'DL-Methionine sulfoxide' 'matching entry' bmse000397 1 no PDB SME 'Chemical Component' 'DL-Methionine sulfoxide' 'matching entry' bmse000397 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 bmse000397 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000397 _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 'DL-Methionine sulfoxide' 'natural abundance' 1 $DL-Methionine Solute 100 mM sigma 'DL-Methionine sulfoxide' bmse000397 1 2 D2O ? 1 ? Solvent 100 % ? ? bmse000397 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? bmse000397 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? bmse000397 1 5 DSS ? 1 ? Reference 500 uM ? ? bmse000397 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000397 _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 bmse000397 1 temperature 298 K bmse000397 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000397 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000397 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000397 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000397 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000397 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000397 2 Processing bmse000397 2 'Data analysis' bmse000397 2 'Peak picking' bmse000397 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000397 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000397 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000397 3 'Peak picking' bmse000397 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000397 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000397 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000397 4 'Peak picking' bmse000397 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000397 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000397 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000397 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000397 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000397 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000397 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000397 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000397 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000397 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000397 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000397 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000397 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000397 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000397 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000397 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000397 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000397 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000397 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000397 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000397 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000397 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000397 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000397 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 bmse000397 _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 bmse000397 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000397 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 bmse000397 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000397 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000397 1 3 '1D 13C' 1 $sample_1 bmse000397 1 4 '1D DEPT90' 1 $sample_1 bmse000397 1 5 '1D DEPT135' 1 $sample_1 bmse000397 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000397 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000397 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000397 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C2 C 13 26.641 1 C6 bmse000397 1 2 1 1 1 C4 C 13 56.174 1 C7 bmse000397 1 3 1 1 1 C3 C 13 50.99 1 C8 bmse000397 1 4 1 1 1 C5 C 13 176.325 1 C9 bmse000397 1 5 1 1 1 C1 C 13 39.192 1 C10 bmse000397 1 6 1 1 1 H14 H 1 2.295 1 H11 bmse000397 1 7 1 1 1 H15 H 1 2.295 1 H12 bmse000397 1 8 1 1 1 H18 H 1 3.856 1 H13 bmse000397 1 9 1 1 1 H16 H 1 3.014 1 H14 bmse000397 1 10 1 1 1 H17 H 1 3.014 1 H15 bmse000397 1 11 1 1 1 H12 H 1 2.738 1 H18 bmse000397 1 12 1 1 1 H13 H 1 2.738 1 H19 bmse000397 1 13 1 1 1 H11 H 1 2.738 1 H20 bmse000397 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000397 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000397 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000397 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000397 1 2 bmse000397 1 3 bmse000397 1 4 bmse000397 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000397 1 2 2 integration bmse000397 1 3 3 integration bmse000397 1 4 2 integration bmse000397 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.856 q bmse000397 1 2 1 3.014 m bmse000397 1 3 1 2.738 s bmse000397 1 4 1 2.295 q bmse000397 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_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 3.856 1 1 1 H18 bmse000397 1 2 1 3.014 1 1 1 H16 bmse000397 1 2 1 3.014 1 1 1 H17 bmse000397 1 3 1 2.738 1 1 1 H12 bmse000397 1 3 1 2.738 1 1 1 H13 bmse000397 1 3 1 2.738 1 1 1 H11 bmse000397 1 4 1 2.295 1 1 1 H14 bmse000397 1 4 1 2.295 1 1 1 H15 bmse000397 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000397 1 2 bmse000397 1 3 bmse000397 1 4 bmse000397 1 5 bmse000397 1 6 bmse000397 1 7 bmse000397 1 8 bmse000397 1 9 bmse000397 1 10 bmse000397 1 11 bmse000397 1 12 bmse000397 1 13 bmse000397 1 14 bmse000397 1 15 bmse000397 1 16 bmse000397 1 17 bmse000397 1 18 bmse000397 1 19 bmse000397 1 20 bmse000397 1 21 bmse000397 1 22 bmse000397 1 23 bmse000397 1 24 bmse000397 1 25 bmse000397 1 26 bmse000397 1 27 bmse000397 1 28 bmse000397 1 29 bmse000397 1 30 bmse000397 1 31 bmse000397 1 32 bmse000397 1 33 bmse000397 1 34 bmse000397 1 35 bmse000397 1 36 bmse000397 1 37 bmse000397 1 38 bmse000397 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 3.544 Height bmse000397 1 2 7.120 Height bmse000397 1 3 4.215 Height bmse000397 1 4 6.395 Height bmse000397 1 5 3.127 Height bmse000397 1 6 1.671 Height bmse000397 1 7 1.793 Height bmse000397 1 8 2.032 Height bmse000397 1 9 2.308 Height bmse000397 1 10 2.146 Height bmse000397 1 11 2.333 Height bmse000397 1 12 2.485 Height bmse000397 1 13 2.315 Height bmse000397 1 14 1.252 Height bmse000397 1 15 2.343 Height bmse000397 1 16 3.500 Height bmse000397 1 17 1.994 Height bmse000397 1 18 6.898 Height bmse000397 1 19 4.102 Height bmse000397 1 20 4.251 Height bmse000397 1 21 7.432 Height bmse000397 1 22 4.014 Height bmse000397 1 23 2.339 Height bmse000397 1 24 1.621 Height bmse000397 1 25 2.317 Height bmse000397 1 26 2.668 Height bmse000397 1 27 2.478 Height bmse000397 1 28 2.276 Height bmse000397 1 29 2.808 Height bmse000397 1 30 2.260 Height bmse000397 1 31 2.073 Height bmse000397 1 32 1.902 Height bmse000397 1 33 0.662 Height bmse000397 1 34 102.390 Height bmse000397 1 35 6.716 Height bmse000397 1 36 14.088 Height bmse000397 1 37 14.528 Height bmse000397 1 38 7.391 Height bmse000397 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 3.877 bmse000397 1 2 1 3.864 bmse000397 1 3 1 3.860 bmse000397 1 4 1 3.847 bmse000397 1 5 1 3.834 bmse000397 1 6 1 3.143 bmse000397 1 7 1 3.129 bmse000397 1 8 1 3.124 bmse000397 1 9 1 3.115 bmse000397 1 10 1 3.110 bmse000397 1 11 1 3.103 bmse000397 1 12 1 3.097 bmse000397 1 13 1 3.083 bmse000397 1 14 1 3.071 bmse000397 1 15 1 3.055 bmse000397 1 16 1 3.045 bmse000397 1 17 1 3.039 bmse000397 1 18 1 3.028 bmse000397 1 19 1 3.017 bmse000397 1 20 1 3.011 bmse000397 1 21 1 3.002 bmse000397 1 22 1 2.987 bmse000397 1 23 1 2.975 bmse000397 1 24 1 2.960 bmse000397 1 25 1 2.954 bmse000397 1 26 1 2.942 bmse000397 1 27 1 2.935 bmse000397 1 28 1 2.926 bmse000397 1 29 1 2.922 bmse000397 1 30 1 2.914 bmse000397 1 31 1 2.909 bmse000397 1 32 1 2.896 bmse000397 1 33 1 2.876 bmse000397 1 34 1 2.739 bmse000397 1 35 1 2.319 bmse000397 1 36 1 2.305 bmse000397 1 37 1 2.291 bmse000397 1 38 1 2.275 bmse000397 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000397 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000397 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000397 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000397 2 2 bmse000397 2 3 bmse000397 2 4 bmse000397 2 5 bmse000397 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 176.325 d bmse000397 2 2 1 56.174 d bmse000397 2 3 1 50.99 d bmse000397 2 4 1 39.192 dd bmse000397 2 5 1 26.641 s bmse000397 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_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 1 176.325 1 1 1 C5 bmse000397 2 2 1 56.174 1 1 1 C4 bmse000397 2 3 1 50.99 1 1 1 C3 bmse000397 2 4 1 39.192 1 1 1 C1 bmse000397 2 5 1 26.641 1 1 1 C2 bmse000397 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000397 2 2 bmse000397 2 3 bmse000397 2 4 bmse000397 2 5 bmse000397 2 6 bmse000397 2 7 bmse000397 2 8 bmse000397 2 9 bmse000397 2 10 bmse000397 2 11 bmse000397 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 25.599 Height bmse000397 2 2 33.753 Height bmse000397 2 3 72.592 Height bmse000397 2 4 97.961 Height bmse000397 2 5 78.257 Height bmse000397 2 6 61.820 Height bmse000397 2 7 47.674 Height bmse000397 2 8 53.476 Height bmse000397 2 9 42.594 Height bmse000397 2 10 44.171 Height bmse000397 2 11 97.752 Height bmse000397 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 1 176.360 bmse000397 2 2 1 176.308 bmse000397 2 3 1 56.293 bmse000397 2 4 1 56.127 bmse000397 2 5 1 51.034 bmse000397 2 6 1 50.989 bmse000397 2 7 1 39.290 bmse000397 2 8 1 39.278 bmse000397 2 9 1 39.165 bmse000397 2 10 1 39.153 bmse000397 2 11 1 26.666 bmse000397 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000397 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000397 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000397 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000397 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 56.17 d bmse000397 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_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 56.17 1 1 1 C4 bmse000397 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000397 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000397 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000397 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000397 4 2 bmse000397 4 3 bmse000397 4 4 bmse000397 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 56.17 positive d bmse000397 4 2 1 50.983 negative d bmse000397 4 3 1 39.184 positive d bmse000397 4 4 1 26.639 negative d bmse000397 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_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 56.17 1 1 1 C4 bmse000397 4 2 1 50.983 1 1 1 C3 bmse000397 4 3 1 39.184 1 1 1 C1 bmse000397 4 4 1 26.639 1 1 1 C2 bmse000397 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000397 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6009.61538461538 bmse000397 5 2 C 13 'Full C' 22434.0998317442 bmse000397 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 bmse000397 5 3 $software_3 bmse000397 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000397 5 2 bmse000397 5 3 bmse000397 5 4 bmse000397 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 3.878 bmse000397 5 1 2 56.059 bmse000397 5 2 1 3.038 bmse000397 5 2 2 50.591 bmse000397 5 3 1 2.762 bmse000397 5 3 2 38.737 bmse000397 5 4 1 2.319 bmse000397 5 4 2 26.216 bmse000397 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_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.878 1 1 1 H18 ? bmse000397 5 1 2 56.059 1 1 1 C4 'Long range coupling with peak(s) to c6' bmse000397 5 2 1 3.038 1 1 1 H16 ? bmse000397 5 2 1 3.038 1 1 1 H17 ? bmse000397 5 2 2 50.591 1 1 1 C3 'Long range coupling with peak(s) to c6' bmse000397 5 3 1 2.762 1 1 1 H12 ? bmse000397 5 3 1 2.762 1 1 1 H13 ? bmse000397 5 3 1 2.762 1 1 1 H11 ? bmse000397 5 3 2 38.737 1 1 1 C1 ? bmse000397 5 4 1 2.319 1 1 1 H14 ? bmse000397 5 4 1 2.319 1 1 1 H15 ? bmse000397 5 4 2 26.216 1 1 1 C2 ? bmse000397 5 stop_ save_