data_bmse000491 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000491 _Entry.Title alpha-pinene-oxide _Entry.Version_type update _Entry.Submission_date 2008-05-07 _Entry.Accession_date 2008-05-07 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-05-07 _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/BMSE000491 _Entry.BMRB_internal_directory_name alpha_pinene_oxide loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000491 2 Mark Anderson E. bmse000491 3 John Markley L. bmse000491 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 bmse000491 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000491 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000491 '1H chemical shifts' 16 bmse000491 '1H chemical shifts' 16 bmse000491 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-05-07 2008-05-07 original BMRB 'Original spectra from MMC' bmse000491 2 2008-07-09 2008-05-07 update BMRB 'fixed misplaced 2D coordinates' bmse000491 3 2008-08-19 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000491 4 2008-10-21 2008-05-07 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000491 5 2008-10-21 2008-05-07 update BMRB 'Added assembly and entity information' bmse000491 6 2008-10-28 2008-05-07 update BMRB 'added image and structure file paths' bmse000491 7 2008-11-03 2008-05-07 update BMRB 'Altered tag names due to dictionary update' bmse000491 8 2009-06-05 2008-05-07 update Author 'Updated data with new 13C reference' bmse000491 9 2009-06-18 2008-05-07 update Author 'removed previous assignments,' bmse000491 10 2009-06-18 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000491 11 2009-07-20 2008-05-07 update BMRB 'Updated the InChI string to match PubChem' bmse000491 12 2010-02-12 2008-05-07 update Author 'updated peak lists and data because of new referencing' bmse000491 13 2010-11-11 2008-05-07 update BMRB 'Reset sweep widths to those found in parameter files' bmse000491 14 2011-03-04 2008-05-07 update BMRB 'Fixed peak list ID issue' bmse000491 15 2011-04-04 2008-05-07 update BMRB 'Added Provenance tag to chem_comp' bmse000491 16 2011-04-11 2008-05-07 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000491 17 2011-09-09 2008-05-07 update BMRB 'Brought up to date with latest Dictionary' bmse000491 18 2011-09-21 2008-05-07 update BMRB 'Standardized Experiment_file data paths' bmse000491 19 2011-09-21 2008-05-07 update BMRB 'Added base dir to data file path' bmse000491 20 2011-12-14 2008-05-07 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000491 21 2012-09-13 2008-05-07 update BMRB 'Added PubChem SID 85165275 to database loop' bmse000491 22 2012-10-17 2008-05-07 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000491 23 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000491 24 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000491 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000491 _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. bmse000491 1 2 T. Barrett T. ? bmse000491 1 3 D. Benson D. A. bmse000491 1 4 S. Bryant S. H. bmse000491 1 5 K. Canese K. ? bmse000491 1 6 V. Chetvenin V. ? bmse000491 1 7 D. Church D. M. bmse000491 1 8 M. DiCuccio M. ? bmse000491 1 9 R. Edgar R. ? bmse000491 1 10 S. Federhen S. ? bmse000491 1 11 L. Geer L. Y. bmse000491 1 12 W. Helmberg W. ? bmse000491 1 13 Y. Kapustin Y. ? bmse000491 1 14 D. Kenton D. L. bmse000491 1 15 O. Khovayko O. ? bmse000491 1 16 D. Lipman D. J. bmse000491 1 17 T. Madden T. L. bmse000491 1 18 D. Maglott D. R. bmse000491 1 19 J. Ostell J. ? bmse000491 1 20 K. Pruitt K. D. bmse000491 1 21 G. Schuler G. D. bmse000491 1 22 L. Schriml L. M. bmse000491 1 23 E. Sequeira E. ? bmse000491 1 24 S. Sherry S. T. bmse000491 1 25 K. Sirotkin K. ? bmse000491 1 26 A. Souvorov A. ? bmse000491 1 27 G. Starchenko G. ? bmse000491 1 28 T. Suzek T. O. bmse000491 1 29 R. Tatusov R. ? bmse000491 1 30 T. Tatusova T. A. bmse000491 1 31 L. Bagner L. ? bmse000491 1 32 E. Yaschenko E. ? bmse000491 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000491 _Assembly.ID 1 _Assembly.Name alpha-pinene-oxide _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 alpha-pinene-oxide 1 $alpha-pinene-oxide yes native no no bmse000491 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alpha-pinene-oxide _Entity.Sf_category entity _Entity.Sf_framecode alpha-pinene-oxide _Entity.Entry_ID bmse000491 _Entity.ID 1 _Entity.Name alpha-pinene-oxide _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 bmse000491 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 bmse000491 _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 $alpha-pinene-oxide n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000491 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 bmse000491 _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 $alpha-pinene-oxide 'chemical synthesis' bmse000491 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 bmse000491 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name alpha-pinene-oxide _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000491 _Chem_comp.InChI_code InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 O' _Chem_comp.Formula_weight 152.23344 _Chem_comp.Formula_mono_iso_wt_nat 152.1201151357 _Chem_comp.Formula_mono_iso_wt_13C 162.1536635137 _Chem_comp.Formula_mono_iso_wt_15N 152.1201151357 _Chem_comp.Formula_mono_iso_wt_13C_15N 162.1536635137 _Chem_comp.Image_file_name bmse000491.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000491.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 'alpha-Pinene epoxide' synonym bmse000491 1 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0(2,4)]octane synonym bmse000491 1 2,3-epoxypinane synonym bmse000491 1 'Pinane, 2,3-epoxy-, (-)-' synonym bmse000491 1 'alpha-pinene oxide' synonym bmse000491 1 'alpha-pinene epoxide' synonym bmse000491 1 2,3-Epoxypinane synonym bmse000491 1 alpha-Pinene-oxide synonym bmse000491 1 'alpha-Pinene 2,3-oxide' synonym bmse000491 1 '3-Oxatricyclo[4.1.1.02,4]octane, 2,7,7-trimethyl-' synonym bmse000491 1 '3-Oxatricyclo[4.1.1.0(2,4)]octane, 2,7,7-trimethyl-' synonym bmse000491 1 'Pinane, 2,3-epoxy-' synonym bmse000491 1 'Pinene oxide' synonym bmse000491 1 2,3-Epoxy-pinane synonym bmse000491 1 'alpha-Pinene oxide' synonym bmse000491 1 '2-pinene oxide' synonym bmse000491 1 '.alpha.-Pinene oxide' synonym bmse000491 1 '.alpha.-Pinene epoxide' synonym bmse000491 1 2,7,7-Trimethyl-3-oxatricyclo[4.1.1.02,4]octane synonym bmse000491 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/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3 INCHI na na bmse000491 1 InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1 INCHI ALATIS 3.003 bmse000491 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 'not available' PUBCHEM_IUPAC_NAME bmse000491 1 'not available' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000491 1 'not available' PUBCHEM_IUPAC_OPENEYE_NAME bmse000491 1 'not available' PUBCHEM_IUPAC_CAS_NAME bmse000491 1 'not available' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000491 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1(C2CC1C3(C(C2)O3)C)C bmse000491 1 isomeric CC1(C2CC1C3(C(C2)O3)C)C bmse000491 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 O11 O 2.1043 -1.8900 1 bmse000491 1 C7 C 4.4487 -0.0586 2 bmse000491 1 C10 C 2.9136 -1.3017 3 bmse000491 1 C9 C 6.2806 -0.2998 4 bmse000491 1 C6 C 4.7075 0.9074 5 bmse000491 1 C8 C 2.0000 -0.8950 6 bmse000491 1 C4 C 3.9709 1.8900 7 bmse000491 1 C5 C 2.1045 0.0995 8 bmse000491 1 C3 C 3.8271 -1.7085 9 bmse000491 1 C1 C 7.1467 0.2002 10 bmse000491 1 C2 C 6.7807 -1.1658 11 bmse000491 1 H26 H 5.0159 0.5745 12 bmse000491 1 H25 H 5.3119 1.5050 13 bmse000491 1 H27 H 1.1500 -0.8949 14 bmse000491 1 H21 H 4.2887 2.4223 15 bmse000491 1 H22 H 3.3578 1.9819 16 bmse000491 1 H23 H 2.0023 0.7111 17 bmse000491 1 H24 H 1.4848 0.0806 18 bmse000491 1 H18 H 3.5749 -2.2748 19 bmse000491 1 H20 H 4.3935 -1.9606 20 bmse000491 1 H19 H 4.0793 -1.1421 21 bmse000491 1 H14 H 7.4567 -0.3367 22 bmse000491 1 H12 H 7.6836 0.5102 23 bmse000491 1 H13 H 6.8367 0.7372 24 bmse000491 1 H15 H 6.2437 -1.4758 25 bmse000491 1 H17 H 7.0907 -1.7027 26 bmse000491 1 H16 H 7.3176 -0.8558 27 bmse000491 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O11 O1 BMRB bmse000491 1 C7 C2 BMRB bmse000491 1 C10 C3 BMRB bmse000491 1 C9 C4 BMRB bmse000491 1 C6 C5 BMRB bmse000491 1 C8 C6 BMRB bmse000491 1 C4 C7 BMRB bmse000491 1 C5 C8 BMRB bmse000491 1 C3 C9 BMRB bmse000491 1 C1 C10 BMRB bmse000491 1 C2 C11 BMRB bmse000491 1 H26 H12 BMRB bmse000491 1 H25 H13 BMRB bmse000491 1 H27 H14 BMRB bmse000491 1 H21 H15 BMRB bmse000491 1 H22 H16 BMRB bmse000491 1 H23 H17 BMRB bmse000491 1 H24 H18 BMRB bmse000491 1 H18 H19 BMRB bmse000491 1 H20 H20 BMRB bmse000491 1 H19 H21 BMRB bmse000491 1 H14 H22 BMRB bmse000491 1 H12 H23 BMRB bmse000491 1 H13 H24 BMRB bmse000491 1 H15 H25 BMRB bmse000491 1 H17 H26 BMRB bmse000491 1 H16 H27 BMRB bmse000491 1 O11 O11 ALATIS bmse000491 1 C7 C7 ALATIS bmse000491 1 C10 C10 ALATIS bmse000491 1 C9 C9 ALATIS bmse000491 1 C6 C6 ALATIS bmse000491 1 C8 C8 ALATIS bmse000491 1 C4 C4 ALATIS bmse000491 1 C5 C5 ALATIS bmse000491 1 C3 C3 ALATIS bmse000491 1 C1 C1 ALATIS bmse000491 1 C2 C2 ALATIS bmse000491 1 H26 H26 ALATIS bmse000491 1 H25 H25 ALATIS bmse000491 1 H27 H27 ALATIS bmse000491 1 H21 H21 ALATIS bmse000491 1 H22 H22 ALATIS bmse000491 1 H23 H23 ALATIS bmse000491 1 H24 H24 ALATIS bmse000491 1 H18 H18 ALATIS bmse000491 1 H20 H20 ALATIS bmse000491 1 H19 H19 ALATIS bmse000491 1 H14 H14 ALATIS bmse000491 1 H12 H12 ALATIS bmse000491 1 H13 H13 ALATIS bmse000491 1 H15 H15 ALATIS bmse000491 1 H17 H17 ALATIS bmse000491 1 H16 H16 ALATIS bmse000491 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 O11 C10 bmse000491 1 2 covalent SING O11 C8 bmse000491 1 3 covalent SING C7 C10 bmse000491 1 4 covalent SING C7 C9 bmse000491 1 5 covalent SING C7 C4 bmse000491 1 6 covalent SING C7 H26 bmse000491 1 7 covalent SING C10 C8 bmse000491 1 8 covalent SING C10 C3 bmse000491 1 9 covalent SING C9 C6 bmse000491 1 10 covalent SING C9 C1 bmse000491 1 11 covalent SING C9 C2 bmse000491 1 12 covalent SING C6 C4 bmse000491 1 13 covalent SING C6 C5 bmse000491 1 14 covalent SING C6 H25 bmse000491 1 15 covalent SING C8 C5 bmse000491 1 16 covalent SING C8 H27 bmse000491 1 17 covalent SING C4 H21 bmse000491 1 18 covalent SING C4 H22 bmse000491 1 19 covalent SING C5 H23 bmse000491 1 20 covalent SING C5 H24 bmse000491 1 21 covalent SING C3 H18 bmse000491 1 22 covalent SING C3 H20 bmse000491 1 23 covalent SING C3 H19 bmse000491 1 24 covalent SING C1 H14 bmse000491 1 25 covalent SING C1 H12 bmse000491 1 26 covalent SING C1 H13 bmse000491 1 27 covalent SING C2 H15 bmse000491 1 28 covalent SING C2 H17 bmse000491 1 29 covalent SING C2 H16 bmse000491 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 85165275 sid alpha-pinene-oxide 'matching entry' bmse000491 1 no PubChem 91508 cid alpha-pinene-oxide 'matching entry' bmse000491 1 no PubChem 5609415 sid alpha-pinene-oxide 'matching entry' bmse000491 1 no PubChem 24853058 sid alpha-pinene-oxide 'matching entry' bmse000491 1 no PubChem 8145476 sid alpha-pinene-oxide 'matching entry' bmse000491 1 no PubChem 44422450 sid alpha-pinene-oxide 'matching entry' bmse000491 1 no PubChem 10510311 sid alpha-pinene-oxide 'matching entry' bmse000491 1 no PubChem 10493305 sid alpha-pinene-oxide 'matching entry' bmse000491 1 no PubChem 76917 sid alpha-pinene-oxide 'matching entry' bmse000491 1 no PubChem 14709620 sid alpha-pinene-oxide 'matching entry' bmse000491 1 no 'CAS Registry' 1686-14-2 'registry number' alpha-pinene-oxide 'matching entry' bmse000491 1 no 'CAS Registry' 74525-43-2 'registry number' alpha-pinene-oxide 'matching entry' bmse000491 1 no Sigma-Aldrich 218308_ALDRICH ? alpha-pinene-oxide 'matching entry' bmse000491 1 no ChEBI CHEBI:29060 ? alpha-pinene-oxide 'matching entry' bmse000491 1 no UM-BBD c0679 ? alpha-pinene-oxide 'matching entry' bmse000491 1 no ChemSpider 82629 ? alpha-pinene-oxide 'matching entry' bmse000491 1 no ChemDB 4163619 ? alpha-pinene-oxide 'matching entry' bmse000491 1 no DTP/NCI 12148 ? alpha-pinene-oxide 'matching entry' bmse000491 1 no 'NIST Chemistry WebBook' 1696541297 ? alpha-pinene-oxide 'matching entry' bmse000491 1 no NIST 1696541297 ? alpha-pinene-oxide 'matching entry' bmse000491 1 yes MMCD cq_01673 ? alpha-pinene-oxide 'matching entry' bmse000491 1 yes MDL MFCD00066955 ? alpha-pinene-oxide 'matching entry' bmse000491 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 bmse000491 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000491 _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 alpha-pinene-oxide 'natural abundance' 1 $alpha-pinene-oxide Solute Saturated 1 Sigma alpha-pinene-oxide n/a bmse000491 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000491 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000491 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 bmse000491 _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 bmse000491 1 temperature 298 K bmse000491 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000491 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000491 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000491 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000491 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000491 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000491 2 Processing bmse000491 2 'Data analysis' bmse000491 2 'Peak picking' bmse000491 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000491 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000491 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000491 3 'Peak picking' bmse000491 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000491 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000491 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000491 4 'Peak picking' bmse000491 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000491 _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 bmse000491 _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 bmse000491 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000491 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000491 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000491 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000491 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000491 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000491 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000491 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' bmse000491 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000491 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000491 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000491 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000491 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000491 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000491 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000491 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000491 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000491 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000491 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000491 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000491 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000491 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000491 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000491 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 bmse000491 _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 bmse000491 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000491 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 bmse000491 _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 bmse000491 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000491 1 3 '1D 13C' 1 $sample_1 bmse000491 1 4 '1D DEPT90' 1 $sample_1 bmse000491 1 5 '1D DEPT135' 1 $sample_1 bmse000491 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000491 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000491 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000491 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 bmse000491 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 C7 C 13 45.081 1 C2 bmse000491 1 2 1 1 1 C10 C 13 60.351 1 C3 bmse000491 1 3 1 1 1 C9 C 13 40.545 1 C4 bmse000491 1 4 1 1 1 C6 C 13 39.746 1 C5 bmse000491 1 5 1 1 1 C8 C 13 56.933 1 C6 bmse000491 1 6 1 1 1 C4 C 13 25.879 1 C7 bmse000491 1 7 1 1 1 C5 C 13 27.643 1 C8 bmse000491 1 8 1 1 1 C3 C 13 22.426 1 C9 bmse000491 1 9 1 1 1 C1 C 13 26.723 2 C10 bmse000491 1 10 1 1 1 C2 C 13 20.189 2 C11 bmse000491 1 11 1 1 1 H26 H 1 1.962 4 H12 bmse000491 1 12 1 1 1 H25 H 1 1.724 1 H13 bmse000491 1 13 1 1 1 H27 H 1 3.073 1 H14 bmse000491 1 14 1 1 1 H21 H 1 1.962 4 H15 bmse000491 1 15 1 1 1 H22 H 1 1.616 4 H16 bmse000491 1 16 1 1 1 H23 H 1 1.962 4 H17 bmse000491 1 17 1 1 1 H24 H 1 1.616 4 H18 bmse000491 1 18 1 1 1 H18 H 1 1.346 1 H19 bmse000491 1 19 1 1 1 H20 H 1 1.346 1 H20 bmse000491 1 20 1 1 1 H19 H 1 1.346 1 H21 bmse000491 1 21 1 1 1 H14 H 1 1.294 4 H22 bmse000491 1 22 1 1 1 H12 H 1 0.941 4 H23 bmse000491 1 23 1 1 1 H13 H 1 1.294 4 H24 bmse000491 1 24 1 1 1 H15 H 1 0.941 4 H25 bmse000491 1 25 1 1 1 H17 H 1 1.294 4 H26 bmse000491 1 26 1 1 1 H16 H 1 0.941 4 H27 bmse000491 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 9 bmse000491 1 1 10 bmse000491 1 2 14 bmse000491 1 2 15 bmse000491 1 2 16 bmse000491 1 2 17 bmse000491 1 3 21 bmse000491 1 3 22 bmse000491 1 3 23 bmse000491 1 3 24 bmse000491 1 3 25 bmse000491 1 3 26 bmse000491 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 bmse000491 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000491 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000491 1 4 $software_4 bmse000491 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000491 1 2 bmse000491 1 3 bmse000491 1 4 bmse000491 1 5 bmse000491 1 6 bmse000491 1 7 bmse000491 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000491 1 2 4 integration bmse000491 1 3 1 integration bmse000491 1 4 1 integration bmse000491 1 5 3 integration bmse000491 1 6 3 integration bmse000491 1 7 3 integration bmse000491 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.073 s bmse000491 1 2 1 1.962 s bmse000491 1 3 1 1.724 s bmse000491 1 4 1 1.616 s bmse000491 1 5 1 1.346 s bmse000491 1 6 1 1.294 s bmse000491 1 7 1 0.941 s bmse000491 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.073 1 1 1 H27 bmse000491 1 2 1 1.962 1 1 1 H26 bmse000491 1 2 1 1.962 1 1 1 H21 bmse000491 1 2 1 1.962 1 1 1 H22 bmse000491 1 2 1 1.962 1 1 1 H23 bmse000491 1 2 1 1.962 1 1 1 H24 bmse000491 1 3 1 1.724 1 1 1 H25 bmse000491 1 4 1 1.616 1 1 1 H21 bmse000491 1 4 1 1.616 1 1 1 H22 bmse000491 1 4 1 1.616 1 1 1 H23 bmse000491 1 4 1 1.616 1 1 1 H24 bmse000491 1 5 1 1.346 1 1 1 H18 bmse000491 1 5 1 1.346 1 1 1 H20 bmse000491 1 5 1 1.346 1 1 1 H19 bmse000491 1 6 1 1.294 1 1 1 H14 bmse000491 1 6 1 1.294 1 1 1 H12 bmse000491 1 6 1 1.294 1 1 1 H13 bmse000491 1 6 1 1.294 1 1 1 H15 bmse000491 1 6 1 1.294 1 1 1 H17 bmse000491 1 6 1 1.294 1 1 1 H16 bmse000491 1 7 1 0.941 1 1 1 H14 bmse000491 1 7 1 0.941 1 1 1 H12 bmse000491 1 7 1 0.941 1 1 1 H13 bmse000491 1 7 1 0.941 1 1 1 H15 bmse000491 1 7 1 0.941 1 1 1 H17 bmse000491 1 7 1 0.941 1 1 1 H16 bmse000491 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000491 1 2 bmse000491 1 3 bmse000491 1 4 bmse000491 1 5 bmse000491 1 6 bmse000491 1 7 bmse000491 1 8 bmse000491 1 9 bmse000491 1 10 bmse000491 1 11 bmse000491 1 12 bmse000491 1 13 bmse000491 1 14 bmse000491 1 15 bmse000491 1 16 bmse000491 1 17 bmse000491 1 18 bmse000491 1 19 bmse000491 1 20 bmse000491 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 9.302 Height bmse000491 1 2 9.493 Height bmse000491 1 3 6.052 Height bmse000491 1 4 7.894 Height bmse000491 1 5 7.073 Height bmse000491 1 6 15.625 Height bmse000491 1 7 16.950 Height bmse000491 1 8 5.021 Height bmse000491 1 9 4.843 Height bmse000491 1 10 8.017 Height bmse000491 1 11 12.287 Height bmse000491 1 12 5.525 Height bmse000491 1 13 8.131 Height bmse000491 1 14 4.627 Height bmse000491 1 15 6.266 Height bmse000491 1 16 15.997 Height bmse000491 1 17 14.807 Height bmse000491 1 18 102.748 Height bmse000491 1 19 90.096 Height bmse000491 1 20 97.667 Height bmse000491 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 3.076 bmse000491 1 2 1 3.069 bmse000491 1 3 1 2.028 bmse000491 1 4 1 2.024 bmse000491 1 5 1 2.007 bmse000491 1 6 1 1.999 bmse000491 1 7 1 1.992 bmse000491 1 8 1 1.979 bmse000491 1 9 1 1.976 bmse000491 1 10 1 1.960 bmse000491 1 11 1 1.949 bmse000491 1 12 1 1.938 bmse000491 1 13 1 1.922 bmse000491 1 14 1 1.891 bmse000491 1 15 1 1.725 bmse000491 1 16 1 1.626 bmse000491 1 17 1 1.607 bmse000491 1 18 1 1.346 bmse000491 1 19 1 1.293 bmse000491 1 20 1 0.941 bmse000491 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 bmse000491 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000491 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000491 2 4 $software_4 bmse000491 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000491 2 2 bmse000491 2 3 bmse000491 2 4 bmse000491 2 5 bmse000491 2 6 bmse000491 2 7 bmse000491 2 8 bmse000491 2 9 bmse000491 2 10 bmse000491 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 60.351 bmse000491 2 2 1 56.933 bmse000491 2 3 1 45.081 bmse000491 2 4 1 40.545 bmse000491 2 5 1 39.746 bmse000491 2 6 1 27.643 bmse000491 2 7 1 26.723 bmse000491 2 8 1 25.879 bmse000491 2 9 1 22.426 bmse000491 2 10 1 20.189 bmse000491 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 60.351 1 1 1 C10 bmse000491 2 2 1 56.933 1 1 1 C8 bmse000491 2 3 1 45.081 1 1 1 C7 bmse000491 2 4 1 40.545 1 1 1 C9 bmse000491 2 5 1 39.746 1 1 1 C6 bmse000491 2 6 1 27.643 1 1 1 C5 bmse000491 2 7 1 26.723 1 1 1 C1 bmse000491 2 7 1 26.723 1 1 1 C2 bmse000491 2 8 1 25.879 1 1 1 C4 bmse000491 2 9 1 22.426 1 1 1 C3 bmse000491 2 10 1 20.189 1 1 1 C1 bmse000491 2 10 1 20.189 1 1 1 C2 bmse000491 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000491 2 2 bmse000491 2 3 bmse000491 2 4 bmse000491 2 5 bmse000491 2 6 bmse000491 2 7 bmse000491 2 8 bmse000491 2 9 bmse000491 2 10 bmse000491 2 11 bmse000491 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 14.726 Height bmse000491 2 2 28.276 Height bmse000491 2 3 36.595 Height bmse000491 2 4 16.211 Height bmse000491 2 5 34.920 Height bmse000491 2 6 52.667 Height bmse000491 2 7 58.607 Height bmse000491 2 8 49.321 Height bmse000491 2 9 63.104 Height bmse000491 2 10 33.896 Height bmse000491 2 11 31.470 Height bmse000491 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 60.369 bmse000491 2 2 1 56.949 bmse000491 2 3 1 45.092 bmse000491 2 4 1 40.562 bmse000491 2 5 1 39.767 bmse000491 2 6 1 27.656 bmse000491 2 7 1 26.745 bmse000491 2 8 1 25.897 bmse000491 2 9 1 22.448 bmse000491 2 10 1 20.217 bmse000491 2 11 1 20.204 bmse000491 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 bmse000491 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000491 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000491 3 4 $software_4 bmse000491 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000491 3 2 bmse000491 3 3 bmse000491 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 56.938 bmse000491 3 2 1 45.075 bmse000491 3 3 1 39.747 bmse000491 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 56.938 1 1 1 C8 bmse000491 3 2 1 45.075 1 1 1 C7 bmse000491 3 3 1 39.747 1 1 1 C6 bmse000491 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 bmse000491 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000491 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000491 4 4 $software_4 bmse000491 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000491 4 2 bmse000491 4 3 bmse000491 4 4 bmse000491 4 5 bmse000491 4 6 bmse000491 4 7 bmse000491 4 8 bmse000491 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 56.938 positive bmse000491 4 2 1 45.075 positive bmse000491 4 3 1 39.747 positive bmse000491 4 4 1 27.639 negative bmse000491 4 5 1 26.725 positive bmse000491 4 6 1 25.882 negative bmse000491 4 7 1 22.431 positive bmse000491 4 8 1 20.189 positive bmse000491 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 56.938 1 1 1 C8 bmse000491 4 2 1 45.075 1 1 1 C7 bmse000491 4 3 1 39.747 1 1 1 C6 bmse000491 4 4 1 27.639 1 1 1 C5 bmse000491 4 5 1 26.725 1 1 1 C1 bmse000491 4 5 1 26.725 1 1 1 C2 bmse000491 4 6 1 25.882 1 1 1 C4 bmse000491 4 7 1 22.431 1 1 1 C3 bmse000491 4 8 1 20.189 1 1 1 C1 bmse000491 4 8 1 20.189 1 1 1 C2 bmse000491 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 bmse000491 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6009.61538461538 bmse000491 5 2 C 13 'Full C' 21367.5213675214 bmse000491 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 bmse000491 5 3 $software_3 bmse000491 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000491 5 2 bmse000491 5 3 bmse000491 5 4 bmse000491 5 5 bmse000491 5 6 bmse000491 5 7 bmse000491 5 8 bmse000491 5 9 bmse000491 5 10 bmse000491 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.071 bmse000491 5 1 2 56.765 bmse000491 5 2 1 1.947 bmse000491 5 2 2 44.795 bmse000491 5 3 1 1.723 bmse000491 5 3 2 39.483 bmse000491 5 4 1 2.011 bmse000491 5 4 2 27.520 bmse000491 5 5 1 1.904 bmse000491 5 5 2 27.525 bmse000491 5 6 1 1.292 bmse000491 5 6 2 26.433 bmse000491 5 7 1 2.000 bmse000491 5 7 2 25.527 bmse000491 5 8 1 1.617 bmse000491 5 8 2 25.522 bmse000491 5 9 1 1.344 bmse000491 5 9 2 22.222 bmse000491 5 10 1 0.940 bmse000491 5 10 2 19.573 bmse000491 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.071 1 1 1 H27 ? bmse000491 5 1 2 56.765 1 1 1 C8 'Long range coupling with peak(s) to c8' bmse000491 5 2 1 1.947 1 1 1 H26 ? bmse000491 5 2 1 1.947 1 1 1 H21 ? bmse000491 5 2 1 1.947 1 1 1 H22 ? bmse000491 5 2 1 1.947 1 1 1 H23 ? bmse000491 5 2 1 1.947 1 1 1 H24 ? bmse000491 5 2 2 44.795 1 1 1 C7 ? bmse000491 5 3 1 1.723 1 1 1 H25 ? bmse000491 5 3 2 39.483 1 1 1 C6 'Long range coupling with peak(s) to c7' bmse000491 5 4 1 2.011 1 1 1 H21 ? bmse000491 5 4 1 2.011 1 1 1 H22 ? bmse000491 5 4 1 2.011 1 1 1 H23 ? bmse000491 5 4 1 2.011 1 1 1 H24 ? bmse000491 5 4 2 27.520 1 1 1 C5 'Long range coupling with peak(s) to c5' bmse000491 5 5 1 1.904 1 1 1 H21 ? bmse000491 5 5 1 1.904 1 1 1 H22 ? bmse000491 5 5 1 1.904 1 1 1 H23 ? bmse000491 5 5 1 1.904 1 1 1 H24 ? bmse000491 5 5 2 27.525 1 1 1 C5 ? bmse000491 5 6 1 1.292 1 1 1 H14 ? bmse000491 5 6 1 1.292 1 1 1 H12 ? bmse000491 5 6 1 1.292 1 1 1 H13 ? bmse000491 5 6 1 1.292 1 1 1 H15 ? bmse000491 5 6 1 1.292 1 1 1 H17 ? bmse000491 5 6 1 1.292 1 1 1 H16 ? bmse000491 5 6 2 26.433 1 1 1 C1 ? bmse000491 5 6 2 26.433 1 1 1 C2 ? bmse000491 5 7 1 2.000 1 1 1 H21 ? bmse000491 5 7 1 2.000 1 1 1 H22 ? bmse000491 5 7 1 2.000 1 1 1 H23 ? bmse000491 5 7 1 2.000 1 1 1 H24 ? bmse000491 5 7 2 25.527 1 1 1 C4 ? bmse000491 5 8 1 1.617 1 1 1 H21 ? bmse000491 5 8 1 1.617 1 1 1 H22 ? bmse000491 5 8 1 1.617 1 1 1 H23 ? bmse000491 5 8 1 1.617 1 1 1 H24 ? bmse000491 5 8 2 25.522 1 1 1 C4 ? bmse000491 5 9 1 1.344 1 1 1 H18 ? bmse000491 5 9 1 1.344 1 1 1 H20 ? bmse000491 5 9 1 1.344 1 1 1 H19 ? bmse000491 5 9 2 22.222 1 1 1 C3 ? bmse000491 5 10 1 0.940 1 1 1 H14 ? bmse000491 5 10 1 0.940 1 1 1 H12 ? bmse000491 5 10 1 0.940 1 1 1 H13 ? bmse000491 5 10 1 0.940 1 1 1 H15 ? bmse000491 5 10 1 0.940 1 1 1 H17 ? bmse000491 5 10 1 0.940 1 1 1 H16 ? bmse000491 5 10 2 19.573 1 1 1 C1 ? bmse000491 5 10 2 19.573 1 1 1 C2 ? bmse000491 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 bmse000491 _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' 6510.41666666667 bmse000491 6 2 C 13 'Full C' 28901.7341040462 bmse000491 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 bmse000491 6 3 $software_3 bmse000491 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000491 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 1.383 bmse000491 6 1 2 63.074 bmse000491 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 1.383 1 1 1 H18 bmse000491 6 1 1 1.383 1 1 1 H20 bmse000491 6 1 1 1.383 1 1 1 H19 bmse000491 6 1 2 63.074 1 1 1 C10 bmse000491 6 stop_ save_