data_bmse000762 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000762 _Entry.Title neostigmine _Entry.Version_type update _Entry.Submission_date 2010-07-19 _Entry.Accession_date 2010-07-19 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-07-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000762 _Entry.BMRB_internal_directory_name neostigmine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000762 2 Mark Anderson E. bmse000762 3 John Markley L. bmse000762 4 Ravi Rapolu ? bmse000762 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 bmse000762 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000762 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 14 bmse000762 '1H chemical shifts' 25 bmse000762 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-07-19 2010-07-19 original BMRB 'Original spectra from MMC' bmse000762 2 2010-08-06 2010-07-19 update Author '1H_13C_HSQC data updated' bmse000762 3 2010-10-08 2010-07-19 update BMRB 'Removed empty loops for database compliance' bmse000762 4 2010-10-12 2010-07-19 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000762 5 2010-11-16 2010-07-19 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000762 6 2010-12-01 2010-07-19 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000762 7 2011-01-20 2010-07-19 update BMRB 'Updated chem_comp and atom nomenclature to eliminate ions, hydrates, etc.' bmse000762 8 2011-01-26 2010-07-19 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000762 9 2011-04-04 2010-07-19 update BMRB 'Added Provenance tag to chem_comp' bmse000762 10 2011-09-09 2010-07-19 update BMRB 'Brought up to date with latest Dictionary' bmse000762 11 2011-12-14 2010-07-19 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000762 12 2012-04-24 2010-07-19 update BMRB 'removed existing assignments, existing spectral peaks' bmse000762 13 2012-04-24 2010-07-19 update BMRB 'Updating transitions; fixed peak description' bmse000762 14 2012-04-30 2010-07-19 update BMRB 'removed existing assignments, existing spectral peaks' bmse000762 15 2012-04-30 2010-07-19 update BMRB 'Updating transitions; fixed peak description' bmse000762 16 2012-07-24 2010-07-19 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000762 17 2012-09-13 2010-07-19 update BMRB 'Added PubChem SID 111677888 to database loop' bmse000762 18 2012-10-17 2010-07-19 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000762 19 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000762 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000762 _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. bmse000762 1 2 T. Barrett T. ? bmse000762 1 3 D. Benson D. A. bmse000762 1 4 S. Bryant S. H. bmse000762 1 5 K. Canese K. ? bmse000762 1 6 V. Chetvenin V. ? bmse000762 1 7 D. Church D. M. bmse000762 1 8 M. DiCuccio M. ? bmse000762 1 9 R. Edgar R. ? bmse000762 1 10 S. Federhen S. ? bmse000762 1 11 L. Geer L. Y. bmse000762 1 12 W. Helmberg W. ? bmse000762 1 13 Y. Kapustin Y. ? bmse000762 1 14 D. Kenton D. L. bmse000762 1 15 O. Khovayko O. ? bmse000762 1 16 D. Lipman D. J. bmse000762 1 17 T. Madden T. L. bmse000762 1 18 D. Maglott D. R. bmse000762 1 19 J. Ostell J. ? bmse000762 1 20 K. Pruitt K. D. bmse000762 1 21 G. Schuler G. D. bmse000762 1 22 L. Schriml L. M. bmse000762 1 23 E. Sequeira E. ? bmse000762 1 24 S. Sherry S. T. bmse000762 1 25 K. Sirotkin K. ? bmse000762 1 26 A. Souvorov A. ? bmse000762 1 27 G. Starchenko G. ? bmse000762 1 28 T. Suzek T. O. bmse000762 1 29 R. Tatusov R. ? bmse000762 1 30 T. Tatusova T. A. bmse000762 1 31 L. Bagner L. ? bmse000762 1 32 E. Yaschenko E. ? bmse000762 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000762 _Assembly.ID 1 _Assembly.Name neostigmine _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 neostigmine 1 $neostigmine yes native no no bmse000762 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_neostigmine _Entity.Sf_category entity _Entity.Sf_framecode neostigmine _Entity.Entry_ID bmse000762 _Entity.ID 1 _Entity.Name neostigmine _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 bmse000762 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 bmse000762 _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 $neostigmine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000762 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 bmse000762 _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 $neostigmine 'chemical synthesis' bmse000762 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 bmse000762 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name neostigmine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000762 _Chem_comp.InChI_code ; InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 ; _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H19 N2 O2 +' _Chem_comp.Formula_weight 223.29146 _Chem_comp.Formula_mono_iso_wt_nat 223.1446528645 _Chem_comp.Formula_mono_iso_wt_13C 235.1849109181 _Chem_comp.Formula_mono_iso_wt_15N 225.1387226509 _Chem_comp.Formula_mono_iso_wt_13C_15N 237.1789807045 _Chem_comp.Image_file_name bmse000762.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000762.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 Neostigmine synonym bmse000762 1 '3-Trimethylammoniumphenyl N,N-dimethylcarbamate' synonym bmse000762 1 Vagostigmine synonym bmse000762 1 Vagostigmin synonym bmse000762 1 Prostigmine synonym bmse000762 1 3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium synonym bmse000762 1 '[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium; sulfonatooxymethane' synonym bmse000762 1 '(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate' synonym bmse000762 1 Eustigmine synonym bmse000762 1 Eustigmin synonym bmse000762 1 '[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium bromide' synonym bmse000762 1 m-Trimethylammoniumphenyldimethylcarbamate synonym bmse000762 1 3-{[(dimethylamino)carbonyl]oxy}-N,N,N-trimethylanilinium synonym bmse000762 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 [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium PUBCHEM_IUPAC_NAME bmse000762 1 [3-(dimethylcarbamoyloxy)phenyl]-trimethyl-ammonium PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000762 1 [3-(dimethylcarbamoyloxy)phenyl]-trimethyl-ammonium PUBCHEM_IUPAC_OPENEYE_NAME bmse000762 1 [3-[dimethylamino(oxo)methoxy]phenyl]-trimethylammonium PUBCHEM_IUPAC_CAS_NAME bmse000762 1 [3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000762 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C bmse000762 1 isomeric CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C bmse000762 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 O1 O 3.7320 -0.7500 1 bmse000762 1 O2 O 4.5981 -2.2500 2 bmse000762 1 N3 N 5.4641 2.2500 3 bmse000762 1 N4 N 2.8660 -2.2500 4 bmse000762 1 C5 C 5.4641 1.2500 5 bmse000762 1 C6 C 5.4641 3.2500 6 bmse000762 1 C7 C 6.4641 2.2500 7 bmse000762 1 C8 C 4.4641 2.2500 8 bmse000762 1 C9 C 4.5981 0.7500 9 bmse000762 1 C10 C 6.3301 0.7500 10 bmse000762 1 C11 C 4.5981 -0.2500 11 bmse000762 1 C12 C 6.3301 -0.2500 12 bmse000762 1 C13 C 5.4641 -0.7500 13 bmse000762 1 C14 C 3.7320 -1.7500 14 bmse000762 1 C15 C 2.8660 -3.2500 15 bmse000762 1 C16 C 2.0000 -1.7500 16 bmse000762 1 H17 H 6.0841 3.2500 17 bmse000762 1 H18 H 5.4641 3.8700 18 bmse000762 1 H19 H 4.8441 3.2500 19 bmse000762 1 H20 H 6.4641 1.6300 20 bmse000762 1 H21 H 7.0841 2.2500 21 bmse000762 1 H22 H 6.4641 2.8700 22 bmse000762 1 H23 H 4.4641 2.8700 23 bmse000762 1 H24 H 3.8441 2.2500 24 bmse000762 1 H25 H 4.4641 1.6300 25 bmse000762 1 H26 H 4.0611 1.0600 26 bmse000762 1 H27 H 6.8671 1.0600 27 bmse000762 1 H28 H 6.8671 -0.5600 28 bmse000762 1 H29 H 5.4641 -1.3700 29 bmse000762 1 H30 H 2.2460 -3.2500 30 bmse000762 1 H31 H 2.8660 -3.8700 31 bmse000762 1 H32 H 3.4860 -3.2500 32 bmse000762 1 H33 H 2.3100 -1.2131 33 bmse000762 1 H34 H 1.4631 -1.4400 34 bmse000762 1 H35 H 1.6900 -2.2869 35 bmse000762 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 bmse000762 1 O2 O2 bmse000762 1 N3 N3 bmse000762 1 N4 N4 bmse000762 1 C5 C5 bmse000762 1 C6 C6 bmse000762 1 C7 C7 bmse000762 1 C8 C8 bmse000762 1 C9 C9 bmse000762 1 C10 C10 bmse000762 1 C11 C11 bmse000762 1 C12 C12 bmse000762 1 C13 C13 bmse000762 1 C14 C14 bmse000762 1 C15 C15 bmse000762 1 C16 C16 bmse000762 1 H17 H17 bmse000762 1 H18 H18 bmse000762 1 H19 H19 bmse000762 1 H20 H20 bmse000762 1 H21 H21 bmse000762 1 H22 H22 bmse000762 1 H23 H23 bmse000762 1 H24 H24 bmse000762 1 H25 H25 bmse000762 1 H26 H26 bmse000762 1 H27 H27 bmse000762 1 H28 H28 bmse000762 1 H29 H29 bmse000762 1 H30 H30 bmse000762 1 H31 H31 bmse000762 1 H32 H32 bmse000762 1 H33 H33 bmse000762 1 H34 H34 bmse000762 1 H35 H35 bmse000762 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 O1 C11 bmse000762 1 2 covalent SING O1 C14 bmse000762 1 3 covalent DOUB O2 C14 bmse000762 1 4 covalent SING N3 C5 bmse000762 1 5 covalent SING N3 C6 bmse000762 1 6 covalent SING N3 C7 bmse000762 1 7 covalent SING N3 C8 bmse000762 1 8 covalent SING N4 C14 bmse000762 1 9 covalent SING N4 C15 bmse000762 1 10 covalent SING N4 C16 bmse000762 1 11 covalent DOUB C5 C9 bmse000762 1 12 covalent SING C5 C10 bmse000762 1 13 covalent SING C6 H17 bmse000762 1 14 covalent SING C6 H18 bmse000762 1 15 covalent SING C6 H19 bmse000762 1 16 covalent SING C7 H20 bmse000762 1 17 covalent SING C7 H21 bmse000762 1 18 covalent SING C7 H22 bmse000762 1 19 covalent SING C8 H23 bmse000762 1 20 covalent SING C8 H24 bmse000762 1 21 covalent SING C8 H25 bmse000762 1 22 covalent SING C9 C11 bmse000762 1 23 covalent SING C9 H26 bmse000762 1 24 covalent DOUB C10 C12 bmse000762 1 25 covalent SING C10 H27 bmse000762 1 26 covalent DOUB C11 C13 bmse000762 1 27 covalent SING C12 C13 bmse000762 1 28 covalent SING C12 H28 bmse000762 1 29 covalent SING C13 H29 bmse000762 1 30 covalent SING C15 H30 bmse000762 1 31 covalent SING C15 H31 bmse000762 1 32 covalent SING C15 H32 bmse000762 1 33 covalent SING C16 H33 bmse000762 1 34 covalent SING C16 H34 bmse000762 1 35 covalent SING C16 H35 bmse000762 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 111677888 sid neostigmine 'matching entry' bmse000762 1 yes PubChem 4456 cid neostigmine 'matching entry' bmse000762 1 no PubChem 9467 sid neostigmine 'matching entry' bmse000762 1 no PubChem 93165415 sid neostigmine 'matching entry' bmse000762 1 no PubChem 866380 sid neostigmine 'matching entry' bmse000762 1 no PubChem 87691541 sid neostigmine 'matching entry' bmse000762 1 no PubChem 29223551 sid neostigmine 'matching entry' bmse000762 1 no PubChem 48416319 sid neostigmine 'matching entry' bmse000762 1 no PubChem 11373762 sid neostigmine 'matching entry' bmse000762 1 no 'CAS Registry' 59-99-4 'registry number' neostigmine 'matching entry' bmse000762 1 no 'CAS Registry' 51-60-5 'registry number' neostigmine 'matching entry' bmse000762 1 no ChEBI CHEBI:7514 ? neostigmine 'matching entry' bmse000762 1 no 'EPA DSSTox' 23360 ? neostigmine 'matching entry' bmse000762 1 no ChemSpider 4301 ? neostigmine 'matching entry' bmse000762 1 no ChemBank KBioGR_000623 ? neostigmine 'matching entry' bmse000762 1 no KEGG C07258 'compound ID' neostigmine 'matching entry' bmse000762 1 no NMRShiftDB 20200212 ? neostigmine 'matching entry' bmse000762 1 no ZINC ZINC00001792 ? neostigmine 'matching entry' bmse000762 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 bmse000762 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000762 _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 neostigmine 'natural abundance' 1 $neostigmine Solute 100 mM sigma/aldrich Neostigmine bmse000762 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000762 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000762 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000762 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000762 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 bmse000762 _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 bmse000762 1 temperature 298 K bmse000762 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000762 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000762 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000762 1 Processing bmse000762 1 'Data analysis' bmse000762 1 'Peak picking' bmse000762 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000762 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000762 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000762 2 'Peak picking' bmse000762 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000762 _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 bmse000762 _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 bmse000762 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000762 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000762 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000762 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000762 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000762 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000762 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000762 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000762 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000762 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000762 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000762 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000762 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000762 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000762 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000762 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000762 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000762 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000762 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000762 1 7 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000762 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000762 1 8 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000762 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000762 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 bmse000762 _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 bmse000762 1 C 13 DSS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000762 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 bmse000762 _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 bmse000762 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000762 1 3 '1D 13C' 1 $sample_1 bmse000762 1 4 '1D DEPT90' 1 $sample_1 bmse000762 1 5 '1D DEPT135' 1 $sample_1 bmse000762 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000762 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000762 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000762 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 bmse000762 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 C6 C 13 149.865 1 C6 bmse000762 1 2 1 1 1 C7 C 13 59.713 1 C7 bmse000762 1 3 1 1 1 C8 C 13 59.713 1 C8 bmse000762 1 4 1 1 1 C9 C 13 59.713 1 C9 bmse000762 1 5 1 1 1 C10 C 13 117.259 1 C10 bmse000762 1 6 1 1 1 C11 C 13 119.955 1 C11 bmse000762 1 7 1 1 1 C12 C 13 154.484 1 C12 bmse000762 1 8 1 1 1 C13 C 13 134.148 1 C13 bmse000762 1 9 1 1 1 C14 C 13 126.987 1 C14 bmse000762 1 10 1 1 1 C15 C 13 158.809 1 C15 bmse000762 1 11 1 1 1 C16 C 13 38.993 2 C16 bmse000762 1 12 1 1 1 C16 C 13 38.833 2 C16 bmse000762 1 13 1 1 1 C17 C 13 38.993 2 C17 bmse000762 1 14 1 1 1 C17 C 13 38.833 2 C17 bmse000762 1 15 1 1 1 H18 H 1 3.667 1 H18 bmse000762 1 16 1 1 1 H19 H 1 3.667 1 H19 bmse000762 1 17 1 1 1 H20 H 1 3.667 1 H20 bmse000762 1 18 1 1 1 H21 H 1 3.667 1 H21 bmse000762 1 19 1 1 1 H22 H 1 3.667 1 H22 bmse000762 1 20 1 1 1 H23 H 1 3.667 1 H23 bmse000762 1 21 1 1 1 H24 H 1 3.667 1 H24 bmse000762 1 22 1 1 1 H25 H 1 3.667 1 H25 bmse000762 1 23 1 1 1 H26 H 1 3.667 1 H26 bmse000762 1 24 1 1 1 H27 H 1 7.694 4 H27 bmse000762 1 25 1 1 1 H28 H 1 7.768 1 H28 bmse000762 1 26 1 1 1 H29 H 1 7.694 4 H29 bmse000762 1 27 1 1 1 H30 H 1 7.389 1 H30 bmse000762 1 28 1 1 1 H31 H 1 3.149 2 H31 bmse000762 1 29 1 1 1 H31 H 1 3.005 2 H31 bmse000762 1 30 1 1 1 H32 H 1 3.149 2 H32 bmse000762 1 31 1 1 1 H32 H 1 3.005 2 H32 bmse000762 1 32 1 1 1 H33 H 1 3.149 2 H33 bmse000762 1 33 1 1 1 H33 H 1 3.005 2 H33 bmse000762 1 34 1 1 1 H34 H 1 3.149 2 H34 bmse000762 1 35 1 1 1 H34 H 1 3.005 2 H34 bmse000762 1 36 1 1 1 H35 H 1 3.149 2 H35 bmse000762 1 37 1 1 1 H35 H 1 3.005 2 H35 bmse000762 1 38 1 1 1 H36 H 1 3.149 2 H36 bmse000762 1 39 1 1 1 H36 H 1 3.005 2 H36 bmse000762 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 11 bmse000762 1 1 13 bmse000762 1 2 12 bmse000762 1 2 14 bmse000762 1 3 24 bmse000762 1 3 26 bmse000762 1 4 28 bmse000762 1 4 30 bmse000762 1 4 32 bmse000762 1 4 34 bmse000762 1 4 36 bmse000762 1 4 38 bmse000762 1 5 29 bmse000762 1 5 31 bmse000762 1 5 33 bmse000762 1 5 35 bmse000762 1 5 37 bmse000762 1 5 39 bmse000762 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 bmse000762 _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 bmse000762 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 bmse000762 1 2 $software_2 bmse000762 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000762 1 2 bmse000762 1 3 bmse000762 1 4 bmse000762 1 5 bmse000762 1 6 bmse000762 1 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 bmse000762 1 2 2 0.5 integration bmse000762 1 3 1 0.5 integration bmse000762 1 4 10 0.5 integration bmse000762 1 5 3 0.5 integration bmse000762 1 6 3 0.5 integration bmse000762 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 7.768 dd bmse000762 1 2 1 7.694 m bmse000762 1 3 1 7.389 d bmse000762 1 4 1 3.667 s bmse000762 1 5 1 3.149 s bmse000762 1 6 1 3.005 s bmse000762 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_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 7.768 1 1 1 1 H28 bmse000762 1 2 1 7.694 1 1 1 1 H27 bmse000762 1 2 1 7.694 1 1 1 1 H29 bmse000762 1 3 1 7.389 1 1 1 1 H30 bmse000762 1 4 1 3.667 1 1 1 1 H18 bmse000762 1 4 1 3.667 1 1 1 1 H19 bmse000762 1 4 1 3.667 1 1 1 1 H20 bmse000762 1 4 1 3.667 1 1 1 1 H21 bmse000762 1 4 1 3.667 1 1 1 1 H22 bmse000762 1 4 1 3.667 1 1 1 1 H23 bmse000762 1 4 1 3.667 1 1 1 1 H24 bmse000762 1 4 1 3.667 1 1 1 1 H25 bmse000762 1 4 1 3.667 1 1 1 1 H26 bmse000762 1 5 1 3.149 1 1 1 1 H31 bmse000762 1 5 1 3.149 1 1 1 1 H32 bmse000762 1 5 1 3.149 1 1 1 1 H33 bmse000762 1 5 1 3.149 1 1 1 1 H34 bmse000762 1 5 1 3.149 1 1 1 1 H35 bmse000762 1 5 1 3.149 1 1 1 1 H36 bmse000762 1 6 1 3.005 1 1 1 1 H31 bmse000762 1 6 1 3.005 1 1 1 1 H32 bmse000762 1 6 1 3.005 1 1 1 1 H33 bmse000762 1 6 1 3.005 1 1 1 1 H34 bmse000762 1 6 1 3.005 1 1 1 1 H35 bmse000762 1 6 1 3.005 1 1 1 1 H36 bmse000762 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000762 1 2 bmse000762 1 3 bmse000762 1 4 bmse000762 1 5 bmse000762 1 6 bmse000762 1 7 bmse000762 1 8 bmse000762 1 9 bmse000762 1 10 bmse000762 1 11 bmse000762 1 12 bmse000762 1 13 bmse000762 1 14 bmse000762 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 24101086 Height bmse000762 1 2 24696040 Height bmse000762 1 3 38620236 Height bmse000762 1 4 39737216 Height bmse000762 1 5 54420376 Height bmse000762 1 6 53748776 Height bmse000762 1 7 63037732 Height bmse000762 1 8 67135680 Height bmse000762 1 9 25047958 Height bmse000762 1 10 32953586 Height bmse000762 1 11 28844584 Height bmse000762 1 12 1243262080 Height bmse000762 1 13 297781216 Height bmse000762 1 14 304042144 Height bmse000762 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 7.777 bmse000762 1 2 1 7.772 bmse000762 1 3 1 7.760 bmse000762 1 4 1 7.756 bmse000762 1 5 1 7.708 bmse000762 1 6 1 7.705 bmse000762 1 7 1 7.701 bmse000762 1 8 1 7.693 bmse000762 1 9 1 7.676 bmse000762 1 10 1 7.397 bmse000762 1 11 1 7.380 bmse000762 1 12 1 3.666 bmse000762 1 13 1 3.148 bmse000762 1 14 1 3.004 bmse000762 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 bmse000762 _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 bmse000762 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 bmse000762 2 2 $software_2 bmse000762 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000762 2 2 bmse000762 2 3 bmse000762 2 4 bmse000762 2 5 bmse000762 2 6 bmse000762 2 7 bmse000762 2 8 bmse000762 2 9 bmse000762 2 10 bmse000762 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 1 158.809 bmse000762 2 2 1 154.484 bmse000762 2 3 1 149.865 bmse000762 2 4 1 134.148 bmse000762 2 5 1 126.987 bmse000762 2 6 1 119.955 bmse000762 2 7 1 117.259 bmse000762 2 8 1 59.713 bmse000762 2 9 1 38.993 bmse000762 2 10 1 38.833 bmse000762 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_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 1 158.809 1 1 1 1 C15 bmse000762 2 2 1 154.484 1 1 1 1 C12 bmse000762 2 3 1 149.865 1 1 1 1 C6 bmse000762 2 4 1 134.148 1 1 1 1 C13 bmse000762 2 5 1 126.987 1 1 1 1 C14 bmse000762 2 6 1 119.955 1 1 1 1 C11 bmse000762 2 7 1 117.259 1 1 1 1 C10 bmse000762 2 8 1 59.713 1 1 1 1 C7 bmse000762 2 8 1 59.713 1 1 1 1 C8 bmse000762 2 8 1 59.713 1 1 1 1 C9 bmse000762 2 9 1 38.993 1 1 1 1 C16 bmse000762 2 9 1 38.993 1 1 1 1 C17 bmse000762 2 10 1 38.833 1 1 1 1 C16 bmse000762 2 10 1 38.833 1 1 1 1 C17 bmse000762 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000762 2 2 bmse000762 2 3 bmse000762 2 4 bmse000762 2 5 bmse000762 2 6 bmse000762 2 7 bmse000762 2 8 bmse000762 2 9 bmse000762 2 10 bmse000762 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 127064192 Height bmse000762 2 2 173070032 Height bmse000762 2 3 93361592 Height bmse000762 2 4 368674592 Height bmse000762 2 5 226218048 Height bmse000762 2 6 362490080 Height bmse000762 2 7 329868416 Height bmse000762 2 8 941407232 Height bmse000762 2 9 288065344 Height bmse000762 2 10 300584544 Height bmse000762 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 1 158.825 bmse000762 2 2 1 154.505 bmse000762 2 3 1 149.872 bmse000762 2 4 1 134.168 bmse000762 2 5 1 127.001 bmse000762 2 6 1 119.974 bmse000762 2 7 1 117.266 bmse000762 2 8 1 59.728 bmse000762 2 9 1 39.002 bmse000762 2 10 1 38.844 bmse000762 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 bmse000762 _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 bmse000762 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 bmse000762 3 2 $software_2 bmse000762 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000762 3 2 bmse000762 3 3 bmse000762 3 4 bmse000762 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 1 134.146 bmse000762 3 2 1 126.985 bmse000762 3 3 1 119.953 bmse000762 3 4 1 117.257 bmse000762 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 1 134.146 1 1 1 1 C13 bmse000762 3 2 1 126.985 1 1 1 1 C14 bmse000762 3 3 1 119.953 1 1 1 1 C11 bmse000762 3 4 1 117.257 1 1 1 1 C10 bmse000762 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 bmse000762 _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 bmse000762 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 bmse000762 4 2 $software_2 bmse000762 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000762 4 2 bmse000762 4 3 bmse000762 4 4 bmse000762 4 5 bmse000762 4 6 bmse000762 4 7 bmse000762 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 1 131.343 positive bmse000762 4 2 1 124.183 positive bmse000762 4 3 1 117.150 positive bmse000762 4 4 1 114.455 positive bmse000762 4 5 1 56.906 positive bmse000762 4 6 1 36.186 positive bmse000762 4 7 1 36.027 positive bmse000762 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 1 131.343 1 1 1 1 C13 bmse000762 4 2 1 124.183 1 1 1 1 C14 bmse000762 4 3 1 117.150 1 1 1 1 C11 bmse000762 4 4 1 114.455 1 1 1 1 C10 bmse000762 4 5 1 56.906 1 1 1 1 C7 bmse000762 4 5 1 56.906 1 1 1 1 C8 bmse000762 4 5 1 56.906 1 1 1 1 C9 bmse000762 4 6 1 36.186 1 1 1 1 C16 bmse000762 4 6 1 36.186 1 1 1 1 C17 bmse000762 4 7 1 36.027 1 1 1 1 C16 bmse000762 4 7 1 36.027 1 1 1 1 C17 bmse000762 4 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 bmse000762 _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 bmse000762 5 2 C 13 'Full C' 18854.049891114 bmse000762 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 bmse000762 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000762 5 2 bmse000762 5 3 bmse000762 5 4 bmse000762 5 5 bmse000762 5 6 bmse000762 5 7 bmse000762 5 8 bmse000762 5 9 bmse000762 5 10 bmse000762 5 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 7.699 1JCH bmse000762 5 1 2 134.186 1JCH bmse000762 5 2 1 7.388 1JCH bmse000762 5 2 2 126.986 1JCH bmse000762 5 3 1 7.773 1JCH bmse000762 5 3 2 119.956 1JCH bmse000762 5 4 1 7.713 1JCH bmse000762 5 4 2 117.295 1JCH bmse000762 5 5 1 3.672 1JCH bmse000762 5 5 2 59.777 1JCH bmse000762 5 6 1 3.151 1JCH bmse000762 5 6 2 38.885 1JCH bmse000762 5 7 1 3.007 1JCH bmse000762 5 7 2 39.056 1JCH bmse000762 5 8 1 7.390 1JCH bmse000762 5 8 2 134.028 1JCH bmse000762 5 9 1 7.766 1JCH bmse000762 5 9 2 134.025 1JCH bmse000762 5 10 1 7.700 1JCH bmse000762 5 10 2 119.970 1JCH bmse000762 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 7.699 1 1 1 1 H29 bmse000762 5 1 2 134.186 1 1 1 1 C13 bmse000762 5 2 1 7.388 1 1 1 1 H30 bmse000762 5 2 2 126.986 1 1 1 1 C14 bmse000762 5 3 1 7.773 1 1 1 1 H28 bmse000762 5 3 2 119.956 1 1 1 1 C11 bmse000762 5 4 1 7.713 1 1 1 1 H27 bmse000762 5 4 2 117.295 1 1 1 1 C10 bmse000762 5 5 1 3.672 1 1 1 1 H18 bmse000762 5 5 1 3.672 1 1 1 1 H19 bmse000762 5 5 1 3.672 1 1 1 1 H20 bmse000762 5 5 1 3.672 1 1 1 1 H21 bmse000762 5 5 1 3.672 1 1 1 1 H22 bmse000762 5 5 1 3.672 1 1 1 1 H23 bmse000762 5 5 1 3.672 1 1 1 1 H24 bmse000762 5 5 1 3.672 1 1 1 1 H25 bmse000762 5 5 1 3.672 1 1 1 1 H26 bmse000762 5 5 2 59.777 1 1 1 1 C7 bmse000762 5 5 2 59.777 1 1 1 1 C8 bmse000762 5 5 2 59.777 1 1 1 1 C9 bmse000762 5 6 1 3.151 1 1 1 1 H31 bmse000762 5 6 1 3.151 1 1 1 1 H32 bmse000762 5 6 1 3.151 1 1 1 1 H33 bmse000762 5 6 1 3.151 1 1 1 1 H34 bmse000762 5 6 1 3.151 1 1 1 1 H35 bmse000762 5 6 1 3.151 1 1 1 1 H36 bmse000762 5 6 2 38.885 1 1 1 1 C16 bmse000762 5 6 2 38.885 1 1 1 1 C17 bmse000762 5 7 1 3.007 1 1 1 1 H31 bmse000762 5 7 1 3.007 1 1 1 1 H32 bmse000762 5 7 1 3.007 1 1 1 1 H33 bmse000762 5 7 1 3.007 1 1 1 1 H34 bmse000762 5 7 1 3.007 1 1 1 1 H35 bmse000762 5 7 1 3.007 1 1 1 1 H36 bmse000762 5 7 2 39.056 1 1 1 1 C16 bmse000762 5 7 2 39.056 1 1 1 1 C17 bmse000762 5 8 1 7.390 1 1 1 1 H30 bmse000762 5 8 2 134.028 1 1 1 1 C13 bmse000762 5 9 1 7.766 1 1 1 1 H28 bmse000762 5 9 2 134.025 1 1 1 1 C13 bmse000762 5 10 1 7.700 1 1 1 1 H29 bmse000762 5 10 2 119.970 1 1 1 1 C11 bmse000762 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000762 _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 bmse000762 6 2 C 13 'Full C' 29664.5950108848 bmse000762 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 bmse000762 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000762 6 2 bmse000762 6 3 bmse000762 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.149 LR bmse000762 6 1 2 158.899 LR bmse000762 6 2 1 3.004 LR bmse000762 6 2 2 158.899 LR bmse000762 6 3 1 3.668 LR bmse000762 6 3 2 150.009 LR bmse000762 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 3.149 1 1 1 1 H31 bmse000762 6 1 1 3.149 1 1 1 1 H32 bmse000762 6 1 1 3.149 1 1 1 1 H33 bmse000762 6 1 1 3.149 1 1 1 1 H34 bmse000762 6 1 1 3.149 1 1 1 1 H35 bmse000762 6 1 1 3.149 1 1 1 1 H36 bmse000762 6 1 2 158.899 1 1 1 1 C15 bmse000762 6 2 1 3.004 1 1 1 1 H31 bmse000762 6 2 1 3.004 1 1 1 1 H32 bmse000762 6 2 1 3.004 1 1 1 1 H33 bmse000762 6 2 1 3.004 1 1 1 1 H34 bmse000762 6 2 1 3.004 1 1 1 1 H35 bmse000762 6 2 1 3.004 1 1 1 1 H36 bmse000762 6 2 2 158.899 1 1 1 1 C15 bmse000762 6 3 1 3.668 1 1 1 1 H18 bmse000762 6 3 1 3.668 1 1 1 1 H19 bmse000762 6 3 1 3.668 1 1 1 1 H20 bmse000762 6 3 1 3.668 1 1 1 1 H21 bmse000762 6 3 1 3.668 1 1 1 1 H22 bmse000762 6 3 1 3.668 1 1 1 1 H23 bmse000762 6 3 1 3.668 1 1 1 1 H24 bmse000762 6 3 1 3.668 1 1 1 1 H25 bmse000762 6 3 1 3.668 1 1 1 1 H26 bmse000762 6 3 2 150.009 1 1 1 1 C6 bmse000762 6 stop_ save_