data_bmse000695 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000695 _Entry.Title benzylsuccinic_acid _Entry.Version_type update _Entry.Submission_date 2010-01-27 _Entry.Accession_date 2010-01-27 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-01-27 _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/BMSE000695 _Entry.BMRB_internal_directory_name benzylsuccinic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000695 2 Mark Anderson E. bmse000695 3 John Markley L. bmse000695 4 Ravi Rapolu ? bmse000695 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 bmse000695 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000695 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 11 bmse000695 '1H chemical shifts' 10 bmse000695 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 . . 2010-01-27 2010-01-27 original BMRB 'Original spectra from MMC' bmse000695 2 . . 2010-08-20 2010-01-27 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000695 3 . . 2010-11-12 2010-01-27 update BMRB 'Reset sweep widths to those found in parameter files' bmse000695 4 . . 2010-11-12 2010-01-27 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000695 5 . . 2010-11-30 2010-01-27 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000695 6 . . 2011-03-04 2010-01-27 update BMRB 'Fixed peak list ID issue' bmse000695 7 . . 2011-04-04 2010-01-27 update BMRB 'Added Provenance tag to chem_comp' bmse000695 8 . . 2011-04-11 2010-01-27 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000695 9 . . 2011-09-09 2010-01-27 update BMRB 'Brought up to date with latest Dictionary' bmse000695 10 . . 2011-12-14 2010-01-27 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000695 11 . . 2011-12-16 2010-01-27 update BMRB 'Standardized solvent' bmse000695 12 . . 2012-10-17 2010-01-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000695 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000695 14 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000695 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000695 _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. bmse000695 1 2 T. Barrett T. ? bmse000695 1 3 D. Benson D. A. bmse000695 1 4 S. Bryant S. H. bmse000695 1 5 K. Canese K. ? bmse000695 1 6 V. Chetvenin V. ? bmse000695 1 7 D. Church D. M. bmse000695 1 8 M. DiCuccio M. ? bmse000695 1 9 R. Edgar R. ? bmse000695 1 10 S. Federhen S. ? bmse000695 1 11 L. Geer L. Y. bmse000695 1 12 W. Helmberg W. ? bmse000695 1 13 Y. Kapustin Y. ? bmse000695 1 14 D. Kenton D. L. bmse000695 1 15 O. Khovayko O. ? bmse000695 1 16 D. Lipman D. J. bmse000695 1 17 T. Madden T. L. bmse000695 1 18 D. Maglott D. R. bmse000695 1 19 J. Ostell J. ? bmse000695 1 20 K. Pruitt K. D. bmse000695 1 21 G. Schuler G. D. bmse000695 1 22 L. Schriml L. M. bmse000695 1 23 E. Sequeira E. ? bmse000695 1 24 S. Sherry S. T. bmse000695 1 25 K. Sirotkin K. ? bmse000695 1 26 A. Souvorov A. ? bmse000695 1 27 G. Starchenko G. ? bmse000695 1 28 T. Suzek T. O. bmse000695 1 29 R. Tatusov R. ? bmse000695 1 30 T. Tatusova T. A. bmse000695 1 31 L. Bagner L. ? bmse000695 1 32 E. Yaschenko E. ? bmse000695 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000695 _Assembly.ID 1 _Assembly.Name 'benzylsuccinic acid' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'benzylsuccinic acid' 1 $benzylsuccinic-acid yes native no no bmse000695 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_benzylsuccinic-acid _Entity.Sf_category entity _Entity.Sf_framecode benzylsuccinic-acid _Entity.Entry_ID bmse000695 _Entity.ID 1 _Entity.Name 'benzylsuccinic acid' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000695 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 bmse000695 _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 $benzylsuccinic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000695 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 bmse000695 _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 $benzylsuccinic-acid 'chemical synthesis' bmse000695 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 bmse000695 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'benzylsuccinic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000695 _Chem_comp.InChI_code InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H12 O4' _Chem_comp.Formula_weight 208.21058 _Chem_comp.Formula_mono_iso_wt_nat 208.0735588736 _Chem_comp.Formula_mono_iso_wt_13C 219.1104620894 _Chem_comp.Formula_mono_iso_wt_15N 208.0735588736 _Chem_comp.Formula_mono_iso_wt_13C_15N 219.1104620894 _Chem_comp.Image_file_name bmse000695.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000695.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 'DL-Benzylsuccinic acid' synonym bmse000695 1 '2-benzylsuccinic acid' synonym bmse000695 1 'alpha-benzylsuccinic acid' synonym bmse000695 1 'beta-carboxybenzenebutanoic acid' synonym bmse000695 1 '2-benzylbutanedioic acid' synonym bmse000695 1 '(phenylmethyl)butanedioic acid' synonym bmse000695 1 '.alpha.-Benzylsuccinic acid' synonym bmse000695 1 'benzylsuccinic acid' synonym bmse000695 1 'Benzenebutanoic acid, .beta.-carboxy-' synonym bmse000695 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/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15) ; INCHI na na bmse000695 1 InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1 INCHI ALATIS 3.003 bmse000695 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-benzylbutanedioic acid' PUBCHEM_IUPAC_NAME bmse000695 1 '2-benzylsuccinic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000695 1 '2-benzylbutanedioic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000695 1 '2-benzylbutanedioic acid' PUBCHEM_IUPAC_CAS_NAME bmse000695 1 '2-(phenylmethyl)butanedioic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000695 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O bmse000695 1 isomeric C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O bmse000695 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 O14 O 4.5981 2.1900 1 bmse000695 1 O15 O 2.8660 2.1900 2 bmse000695 1 O12 O 6.3301 0.1900 3 bmse000695 1 O13 O 5.4641 1.6900 4 bmse000695 1 C9 C 3.7321 0.6900 5 bmse000695 1 C6 C 2.8660 0.1900 6 bmse000695 1 C7 C 4.5981 0.1900 7 bmse000695 1 C8 C 2.8660 -0.8100 8 bmse000695 1 C11 C 3.7321 1.6900 9 bmse000695 1 C4 C 2.0000 -1.3100 10 bmse000695 1 C5 C 3.7321 -1.3100 11 bmse000695 1 C10 C 5.4641 0.6900 12 bmse000695 1 C2 C 2.0000 -2.3100 13 bmse000695 1 C3 C 3.7321 -2.3100 14 bmse000695 1 C1 C 2.8660 -2.8100 15 bmse000695 1 H25 H 3.7321 -0.1600 16 bmse000695 1 H21 H 2.6540 0.7726 17 bmse000695 1 H22 H 2.2554 0.0823 18 bmse000695 1 H23 H 4.1996 -0.2849 19 bmse000695 1 H24 H 4.9966 -0.2849 20 bmse000695 1 H19 H 1.4631 -1.0000 21 bmse000695 1 H20 H 4.2690 -1.0000 22 bmse000695 1 H17 H 1.4631 -2.6200 23 bmse000695 1 H18 H 4.2690 -2.6200 24 bmse000695 1 H16 H 2.8660 -3.4300 25 bmse000695 1 H27 H 4.5981 2.8100 26 bmse000695 1 H26 H 6.8671 0.5000 27 bmse000695 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O14 O1 BMRB bmse000695 1 O15 O2 BMRB bmse000695 1 O12 O3 BMRB bmse000695 1 O13 O4 BMRB bmse000695 1 C9 C5 BMRB bmse000695 1 C6 C6 BMRB bmse000695 1 C7 C7 BMRB bmse000695 1 C8 C8 BMRB bmse000695 1 C11 C9 BMRB bmse000695 1 C4 C10 BMRB bmse000695 1 C5 C11 BMRB bmse000695 1 C10 C12 BMRB bmse000695 1 C2 C13 BMRB bmse000695 1 C3 C14 BMRB bmse000695 1 C1 C15 BMRB bmse000695 1 H25 H16 BMRB bmse000695 1 H21 H17 BMRB bmse000695 1 H22 H18 BMRB bmse000695 1 H23 H19 BMRB bmse000695 1 H24 H20 BMRB bmse000695 1 H19 H21 BMRB bmse000695 1 H20 H22 BMRB bmse000695 1 H17 H23 BMRB bmse000695 1 H18 H24 BMRB bmse000695 1 H16 H25 BMRB bmse000695 1 H27 H26 BMRB bmse000695 1 H26 H27 BMRB bmse000695 1 O14 O14 ALATIS bmse000695 1 O15 O15 ALATIS bmse000695 1 O12 O12 ALATIS bmse000695 1 O13 O13 ALATIS bmse000695 1 C9 C9 ALATIS bmse000695 1 C6 C6 ALATIS bmse000695 1 C7 C7 ALATIS bmse000695 1 C8 C8 ALATIS bmse000695 1 C11 C11 ALATIS bmse000695 1 C4 C4 ALATIS bmse000695 1 C5 C5 ALATIS bmse000695 1 C10 C10 ALATIS bmse000695 1 C2 C2 ALATIS bmse000695 1 C3 C3 ALATIS bmse000695 1 C1 C1 ALATIS bmse000695 1 H25 H25 ALATIS bmse000695 1 H21 H21 ALATIS bmse000695 1 H22 H22 ALATIS bmse000695 1 H23 H23 ALATIS bmse000695 1 H24 H24 ALATIS bmse000695 1 H19 H19 ALATIS bmse000695 1 H20 H20 ALATIS bmse000695 1 H17 H17 ALATIS bmse000695 1 H18 H18 ALATIS bmse000695 1 H16 H16 ALATIS bmse000695 1 H27 H27 ALATIS bmse000695 1 H26 H26 ALATIS bmse000695 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 O14 C11 bmse000695 1 2 covalent SING O14 H27 bmse000695 1 3 covalent DOUB O15 C11 bmse000695 1 4 covalent SING O12 C10 bmse000695 1 5 covalent SING O12 H26 bmse000695 1 6 covalent DOUB O13 C10 bmse000695 1 7 covalent SING C9 C6 bmse000695 1 8 covalent SING C9 C7 bmse000695 1 9 covalent SING C9 C11 bmse000695 1 10 covalent SING C9 H25 bmse000695 1 11 covalent SING C6 C8 bmse000695 1 12 covalent SING C6 H21 bmse000695 1 13 covalent SING C6 H22 bmse000695 1 14 covalent SING C7 C10 bmse000695 1 15 covalent SING C7 H23 bmse000695 1 16 covalent SING C7 H24 bmse000695 1 17 covalent DOUB C8 C4 bmse000695 1 18 covalent SING C8 C5 bmse000695 1 19 covalent SING C4 C2 bmse000695 1 20 covalent SING C4 H19 bmse000695 1 21 covalent DOUB C5 C3 bmse000695 1 22 covalent SING C5 H20 bmse000695 1 23 covalent DOUB C2 C1 bmse000695 1 24 covalent SING C2 H17 bmse000695 1 25 covalent SING C3 C1 bmse000695 1 26 covalent SING C3 H18 bmse000695 1 27 covalent SING C1 H16 bmse000695 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 3858 cid 'benzylsuccinic acid' 'matching entry' bmse000695 1 no PubChem 10537435 sid 'benzylsuccinic acid' 'matching entry' bmse000695 1 no PubChem 24892039 sid 'benzylsuccinic acid' 'matching entry' bmse000695 1 no PubChem 17439402 sid 'benzylsuccinic acid' 'matching entry' bmse000695 1 no PubChem 8143732 sid 'benzylsuccinic acid' 'matching entry' bmse000695 1 no PubChem 10319827 sid 'benzylsuccinic acid' 'matching entry' bmse000695 1 no PubChem 10372278 sid 'benzylsuccinic acid' 'matching entry' bmse000695 1 no 'CAS Registry' 884-33-3 'registry number' 'benzylsuccinic acid' 'matching entry' bmse000695 1 no Sigma-Aldrich B8011_SIGMA ? 'benzylsuccinic acid' 'matching entry' bmse000695 1 no ChEBI CHEBI:16054 ? 'benzylsuccinic acid' 'matching entry' bmse000695 1 no PDSP nsc20708 ? 'benzylsuccinic acid' 'matching entry' bmse000695 1 no 'NIST Chemistry WebBook' 4014780189 ? 'benzylsuccinic acid' 'matching entry' bmse000695 1 no NIST 4014780189 ? 'benzylsuccinic acid' 'matching entry' bmse000695 1 yes MMCD cq_06487 ? 'benzylsuccinic acid' 'matching entry' bmse000695 1 yes MDL MFCD00055798 ? 'benzylsuccinic acid' 'matching entry' bmse000695 1 no PDB BZS 'Chemical Component' 'benzylsuccinic acid' 'matching entry' bmse000695 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 bmse000695 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000695 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'benzylsuccinic acid' 'natural abundance' 1 $benzylsuccinic-acid Solute Saturated 1 Sigma 'benzylsuccinic acid' n/a bmse000695 1 2 ethanol '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000695 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000695 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 bmse000695 _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 n/a pH bmse000695 1 temperature 298 K bmse000695 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000695 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000695 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000695 1 Processing bmse000695 1 'Data analysis' bmse000695 1 'Peak picking' bmse000695 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000695 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000695 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000695 2 Processing bmse000695 2 'Data analysis' bmse000695 2 'Peak picking' bmse000695 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000695 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000695 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000695 3 'Peak picking' bmse000695 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000695 _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 bmse000695 _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 bmse000695 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000695 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000695 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000695 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000695 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000695 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000695 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000695 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' bmse000695 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000695 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000695 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000695 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000695 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000695 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000695 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000695 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000695 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000695 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000695 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000695 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000695 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000695 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000695 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000695 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 bmse000695 _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 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000695 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000695 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 bmse000695 _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 bmse000695 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000695 1 3 '1D 13C' 1 $sample_1 bmse000695 1 4 '1D DEPT90' 1 $sample_1 bmse000695 1 5 '1D DEPT135' 1 $sample_1 bmse000695 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000695 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000695 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000695 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 bmse000695 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 C9 C 13 43.986 1 C5 bmse000695 1 2 1 1 1 C6 C 13 38.275 1 C6 bmse000695 1 3 1 1 1 C7 C 13 35.553 1 C7 bmse000695 1 4 1 1 1 C8 C 13 139.545 1 C8 bmse000695 1 5 1 1 1 C11 C 13 177.137 1 C9 bmse000695 1 6 1 1 1 C4 C 13 129.781 4 C10 bmse000695 1 7 1 1 1 C5 C 13 129.099 4 C11 bmse000695 1 8 1 1 1 C10 C 13 174.722 1 C12 bmse000695 1 9 1 1 1 C2 C 13 127.189 4 C13 bmse000695 1 10 1 1 1 C3 C 13 129.781 4 C14 bmse000695 1 11 1 1 1 C1 C 13 129.099 4 C15 bmse000695 1 12 1 1 1 H25 H 1 3.038 4 H16 bmse000695 1 13 1 1 1 H21 H 1 3.038 4 H17 bmse000695 1 14 1 1 1 H22 H 1 2.787 4 H18 bmse000695 1 15 1 1 1 H23 H 1 2.552 2 H19 bmse000695 1 16 1 1 1 H24 H 1 2.306 2 H20 bmse000695 1 17 1 1 1 H19 H 1 7.248 4 H21 bmse000695 1 18 1 1 1 H20 H 1 7.178 4 H22 bmse000695 1 19 1 1 1 H17 H 1 7.248 4 H23 bmse000695 1 20 1 1 1 H18 H 1 7.178 4 H24 bmse000695 1 21 1 1 1 H16 H 1 7.248 4 H25 bmse000695 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 6 bmse000695 1 1 7 bmse000695 1 1 9 bmse000695 1 1 10 bmse000695 1 1 11 bmse000695 1 2 13 bmse000695 1 2 14 bmse000695 1 3 15 bmse000695 1 3 16 bmse000695 1 4 17 bmse000695 1 4 18 bmse000695 1 4 19 bmse000695 1 4 20 bmse000695 1 4 21 bmse000695 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 bmse000695 _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' 6493.50649350649 bmse000695 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 bmse000695 1 2 $software_2 bmse000695 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000695 1 2 bmse000695 1 3 bmse000695 1 4 bmse000695 1 5 bmse000695 1 6 bmse000695 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 2 integration bmse000695 1 2 3 integration bmse000695 1 3 2 integration bmse000695 1 4 1 integration bmse000695 1 5 1 integration bmse000695 1 6 1 integration bmse000695 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 7.248 m bmse000695 1 2 1 7.178 m bmse000695 1 3 1 3.038 m bmse000695 1 4 1 2.787 m bmse000695 1 5 1 2.552 m bmse000695 1 6 1 2.306 dd bmse000695 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 7.248 1 1 1 H19 bmse000695 1 1 1 7.248 1 1 1 H20 bmse000695 1 1 1 7.248 1 1 1 H17 bmse000695 1 1 1 7.248 1 1 1 H18 bmse000695 1 1 1 7.248 1 1 1 H16 bmse000695 1 2 1 7.178 1 1 1 H19 bmse000695 1 2 1 7.178 1 1 1 H20 bmse000695 1 2 1 7.178 1 1 1 H17 bmse000695 1 2 1 7.178 1 1 1 H18 bmse000695 1 2 1 7.178 1 1 1 H16 bmse000695 1 3 1 3.038 1 1 1 H25 bmse000695 1 3 1 3.038 1 1 1 H21 bmse000695 1 3 1 3.038 1 1 1 H22 bmse000695 1 4 1 2.787 1 1 1 H21 bmse000695 1 4 1 2.787 1 1 1 H22 bmse000695 1 5 1 2.552 1 1 1 H23 bmse000695 1 5 1 2.552 1 1 1 H24 bmse000695 1 6 1 2.306 1 1 1 H23 bmse000695 1 6 1 2.306 1 1 1 H24 bmse000695 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000695 1 2 bmse000695 1 3 bmse000695 1 4 bmse000695 1 5 bmse000695 1 6 bmse000695 1 7 bmse000695 1 8 bmse000695 1 9 bmse000695 1 10 bmse000695 1 11 bmse000695 1 12 bmse000695 1 13 bmse000695 1 14 bmse000695 1 15 bmse000695 1 16 bmse000695 1 17 bmse000695 1 18 bmse000695 1 19 bmse000695 1 20 bmse000695 1 21 bmse000695 1 22 bmse000695 1 23 bmse000695 1 24 bmse000695 1 25 bmse000695 1 26 bmse000695 1 27 bmse000695 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 12.239 Height bmse000695 1 2 30.739 Height bmse000695 1 3 26.889 Height bmse000695 1 4 40.858 Height bmse000695 1 5 29.561 Height bmse000695 1 6 20.561 Height bmse000695 1 7 7.753 Height bmse000695 1 8 5.649 Height bmse000695 1 9 19.527 Height bmse000695 1 10 8.617 Height bmse000695 1 11 15.338 Height bmse000695 1 12 7.926 Height bmse000695 1 13 5.192 Height bmse000695 1 14 4.249 Height bmse000695 1 15 10.541 Height bmse000695 1 16 9.680 Height bmse000695 1 17 3.434 Height bmse000695 1 18 3.808 Height bmse000695 1 19 7.678 Height bmse000695 1 20 7.531 Height bmse000695 1 21 9.302 Height bmse000695 1 22 4.696 Height bmse000695 1 23 8.679 Height bmse000695 1 24 11.348 Height bmse000695 1 25 11.290 Height bmse000695 1 26 8.168 Height bmse000695 1 27 7.406 Height bmse000695 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 7.263 bmse000695 1 2 1 7.248 bmse000695 1 3 1 7.234 bmse000695 1 4 1 7.192 bmse000695 1 5 1 7.177 bmse000695 1 6 1 7.170 bmse000695 1 7 1 7.155 bmse000695 1 8 1 3.056 bmse000695 1 9 1 3.035 bmse000695 1 10 1 3.021 bmse000695 1 11 1 3.014 bmse000695 1 12 1 3.002 bmse000695 1 13 1 2.813 bmse000695 1 14 1 2.806 bmse000695 1 15 1 2.793 bmse000695 1 16 1 2.782 bmse000695 1 17 1 2.768 bmse000695 1 18 1 2.763 bmse000695 1 19 1 2.579 bmse000695 1 20 1 2.562 bmse000695 1 21 1 2.545 bmse000695 1 22 1 2.537 bmse000695 1 23 1 2.528 bmse000695 1 24 1 2.326 bmse000695 1 25 1 2.317 bmse000695 1 26 1 2.293 bmse000695 1 27 1 2.283 bmse000695 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 bmse000695 _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' 29761.9047619048 bmse000695 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 bmse000695 2 2 $software_2 bmse000695 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000695 2 2 bmse000695 2 3 bmse000695 2 4 bmse000695 2 5 bmse000695 2 6 bmse000695 2 7 bmse000695 2 8 bmse000695 2 9 bmse000695 2 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 1 177.137 bmse000695 2 2 1 174.722 bmse000695 2 3 1 139.545 bmse000695 2 4 1 129.781 bmse000695 2 5 1 129.099 bmse000695 2 6 1 127.189 bmse000695 2 7 1 43.986 bmse000695 2 8 1 38.275 bmse000695 2 9 1 35.553 bmse000695 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 1 177.137 1 1 1 C11 bmse000695 2 2 1 174.722 1 1 1 C10 bmse000695 2 3 1 139.545 1 1 1 C8 bmse000695 2 4 1 129.781 1 1 1 C4 bmse000695 2 4 1 129.781 1 1 1 C5 bmse000695 2 4 1 129.781 1 1 1 C2 bmse000695 2 4 1 129.781 1 1 1 C3 bmse000695 2 4 1 129.781 1 1 1 C1 bmse000695 2 5 1 129.099 1 1 1 C4 bmse000695 2 5 1 129.099 1 1 1 C5 bmse000695 2 5 1 129.099 1 1 1 C2 bmse000695 2 5 1 129.099 1 1 1 C3 bmse000695 2 5 1 129.099 1 1 1 C1 bmse000695 2 6 1 127.189 1 1 1 C4 bmse000695 2 6 1 127.189 1 1 1 C5 bmse000695 2 6 1 127.189 1 1 1 C2 bmse000695 2 6 1 127.189 1 1 1 C3 bmse000695 2 6 1 127.189 1 1 1 C1 bmse000695 2 7 1 43.986 1 1 1 C9 bmse000695 2 8 1 38.275 1 1 1 C6 bmse000695 2 9 1 35.553 1 1 1 C7 bmse000695 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000695 2 2 bmse000695 2 3 bmse000695 2 4 bmse000695 2 5 bmse000695 2 6 bmse000695 2 7 bmse000695 2 8 bmse000695 2 9 bmse000695 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 9.784 Height bmse000695 2 2 9.438 Height bmse000695 2 3 10.503 Height bmse000695 2 4 31.953 Height bmse000695 2 5 32.700 Height bmse000695 2 6 16.907 Height bmse000695 2 7 17.677 Height bmse000695 2 8 15.911 Height bmse000695 2 9 15.786 Height bmse000695 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 1 177.160 bmse000695 2 2 1 174.745 bmse000695 2 3 1 139.566 bmse000695 2 4 1 129.794 bmse000695 2 5 1 129.117 bmse000695 2 6 1 127.208 bmse000695 2 7 1 43.997 bmse000695 2 8 1 38.289 bmse000695 2 9 1 35.567 bmse000695 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 bmse000695 _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' 29761.9047619048 bmse000695 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 bmse000695 3 2 $software_2 bmse000695 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000695 3 2 bmse000695 3 3 bmse000695 3 4 bmse000695 3 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 1 129.78 bmse000695 3 2 1 129.099 bmse000695 3 3 1 127.189 bmse000695 3 4 1 43.985 bmse000695 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 1 129.78 1 1 1 C4 bmse000695 3 1 1 129.78 1 1 1 C5 bmse000695 3 1 1 129.78 1 1 1 C2 bmse000695 3 1 1 129.78 1 1 1 C3 bmse000695 3 1 1 129.78 1 1 1 C1 bmse000695 3 2 1 129.099 1 1 1 C4 bmse000695 3 2 1 129.099 1 1 1 C5 bmse000695 3 2 1 129.099 1 1 1 C2 bmse000695 3 2 1 129.099 1 1 1 C3 bmse000695 3 2 1 129.099 1 1 1 C1 bmse000695 3 3 1 127.189 1 1 1 C4 bmse000695 3 3 1 127.189 1 1 1 C5 bmse000695 3 3 1 127.189 1 1 1 C2 bmse000695 3 3 1 127.189 1 1 1 C3 bmse000695 3 3 1 127.189 1 1 1 C1 bmse000695 3 4 1 43.985 1 1 1 C9 bmse000695 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 bmse000695 _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' 29761.9047619048 bmse000695 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 bmse000695 4 2 $software_2 bmse000695 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000695 4 2 bmse000695 4 3 bmse000695 4 4 bmse000695 4 5 bmse000695 4 6 bmse000695 4 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 1 129.777 positive bmse000695 4 2 1 129.095 positive bmse000695 4 3 1 127.186 positive bmse000695 4 4 1 43.982 positive bmse000695 4 5 1 38.271 negative bmse000695 4 6 1 35.548 negative bmse000695 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 1 129.777 1 1 1 C4 bmse000695 4 1 1 129.777 1 1 1 C5 bmse000695 4 1 1 129.777 1 1 1 C2 bmse000695 4 1 1 129.777 1 1 1 C3 bmse000695 4 1 1 129.777 1 1 1 C1 bmse000695 4 2 1 129.095 1 1 1 C4 bmse000695 4 2 1 129.095 1 1 1 C5 bmse000695 4 2 1 129.095 1 1 1 C2 bmse000695 4 2 1 129.095 1 1 1 C3 bmse000695 4 2 1 129.095 1 1 1 C1 bmse000695 4 3 1 127.186 1 1 1 C4 bmse000695 4 3 1 127.186 1 1 1 C5 bmse000695 4 3 1 127.186 1 1 1 C2 bmse000695 4 3 1 127.186 1 1 1 C3 bmse000695 4 3 1 127.186 1 1 1 C1 bmse000695 4 4 1 43.982 1 1 1 C9 bmse000695 4 5 1 38.271 1 1 1 C6 bmse000695 4 6 1 35.548 1 1 1 C7 bmse000695 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 bmse000695 _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' 6493.50649350649 bmse000695 5 2 C 13 'Full C' 18854.049891114 bmse000695 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 bmse000695 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000695 5 2 bmse000695 5 3 bmse000695 5 4 bmse000695 5 5 bmse000695 5 6 bmse000695 5 7 bmse000695 5 8 bmse000695 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 7.189 bmse000695 5 1 2 129.55 bmse000695 5 2 1 7.257 bmse000695 5 2 2 129.011 bmse000695 5 3 1 7.181 bmse000695 5 3 2 127.138 bmse000695 5 4 1 3.042 bmse000695 5 4 2 43.993 bmse000695 5 5 1 3.031 bmse000695 5 5 2 38.239 bmse000695 5 6 1 2.793 bmse000695 5 6 2 38.251 bmse000695 5 7 1 2.564 bmse000695 5 7 2 35.566 bmse000695 5 8 1 2.315 bmse000695 5 8 2 35.516 bmse000695 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 7.189 1 1 1 H19 ? bmse000695 5 1 1 7.189 1 1 1 H20 ? bmse000695 5 1 1 7.189 1 1 1 H17 ? bmse000695 5 1 1 7.189 1 1 1 H18 ? bmse000695 5 1 1 7.189 1 1 1 H16 ? bmse000695 5 1 2 129.55 1 1 1 C4 ? bmse000695 5 1 2 129.55 1 1 1 C5 ? bmse000695 5 1 2 129.55 1 1 1 C2 ? bmse000695 5 1 2 129.55 1 1 1 C3 ? bmse000695 5 1 2 129.55 1 1 1 C1 ? bmse000695 5 2 1 7.257 1 1 1 H19 ? bmse000695 5 2 1 7.257 1 1 1 H20 ? bmse000695 5 2 1 7.257 1 1 1 H17 ? bmse000695 5 2 1 7.257 1 1 1 H18 ? bmse000695 5 2 1 7.257 1 1 1 H16 ? bmse000695 5 2 2 129.011 1 1 1 C4 ? bmse000695 5 2 2 129.011 1 1 1 C5 ? bmse000695 5 2 2 129.011 1 1 1 C2 ? bmse000695 5 2 2 129.011 1 1 1 C3 ? bmse000695 5 2 2 129.011 1 1 1 C1 ? bmse000695 5 3 1 7.181 1 1 1 H19 ? bmse000695 5 3 1 7.181 1 1 1 H20 ? bmse000695 5 3 1 7.181 1 1 1 H17 ? bmse000695 5 3 1 7.181 1 1 1 H18 ? bmse000695 5 3 1 7.181 1 1 1 H16 ? bmse000695 5 3 2 127.138 1 1 1 C4 ? bmse000695 5 3 2 127.138 1 1 1 C5 ? bmse000695 5 3 2 127.138 1 1 1 C2 ? bmse000695 5 3 2 127.138 1 1 1 C3 ? bmse000695 5 3 2 127.138 1 1 1 C1 ? bmse000695 5 4 1 3.042 1 1 1 H25 'Long range coupling with peak(s) to c6, 7' bmse000695 5 4 2 43.993 1 1 1 C9 'Long range coupling with peak(s) to c6, 7' bmse000695 5 5 1 3.031 1 1 1 H21 ? bmse000695 5 5 1 3.031 1 1 1 H22 ? bmse000695 5 5 2 38.239 1 1 1 C6 ? bmse000695 5 6 1 2.793 1 1 1 H21 ? bmse000695 5 6 1 2.793 1 1 1 H22 ? bmse000695 5 6 2 38.251 1 1 1 C6 ? bmse000695 5 7 1 2.564 1 1 1 H23 ? bmse000695 5 7 1 2.564 1 1 1 H24 ? bmse000695 5 7 2 35.566 1 1 1 C7 ? bmse000695 5 8 1 2.315 1 1 1 H23 ? bmse000695 5 8 1 2.315 1 1 1 H24 ? bmse000695 5 8 2 35.516 1 1 1 C7 ? bmse000695 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000695 _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 '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000695 6 2 C 13 'Full C' 29664.5950108848 bmse000695 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 bmse000695 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000695 6 2 bmse000695 6 3 bmse000695 6 4 bmse000695 6 5 bmse000695 6 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 7.181 bmse000695 6 1 2 38.236 bmse000695 6 2 1 2.306 bmse000695 6 2 2 176.93 bmse000695 6 3 1 2.55 bmse000695 6 3 2 176.93 bmse000695 6 4 1 2.792 bmse000695 6 4 2 176.93 bmse000695 6 5 1 3.023 bmse000695 6 5 2 177.027 bmse000695 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_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 7.181 1 1 1 H19 bmse000695 6 1 1 7.181 1 1 1 H20 bmse000695 6 1 2 38.236 1 1 1 C6 bmse000695 6 2 1 2.306 1 1 1 H23 bmse000695 6 2 1 2.306 1 1 1 H24 bmse000695 6 2 2 176.93 1 1 1 C11 bmse000695 6 3 1 2.55 1 1 1 H23 bmse000695 6 3 1 2.55 1 1 1 H24 bmse000695 6 3 2 176.93 1 1 1 C11 bmse000695 6 4 1 2.792 1 1 1 H21 bmse000695 6 4 1 2.792 1 1 1 H22 bmse000695 6 4 2 176.93 1 1 1 C11 bmse000695 6 5 1 3.023 1 1 1 H25 bmse000695 6 5 1 3.023 1 1 1 H21 bmse000695 6 5 1 3.023 1 1 1 H22 bmse000695 6 5 2 177.027 1 1 1 C11 bmse000695 6 stop_ save_