data_bmse000533 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000533 _Entry.Title ; 1R_2R_4R_dihydrocarveol ; _Entry.Version_type update _Entry.Submission_date 2008-12-11 _Entry.Accession_date 2008-12-11 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-12-11 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000533 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre . bmse000533 2 Anne Badjeck . bmse000533 3 Mark Anderson E. bmse000533 4 John Markley L. bmse000533 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 bmse000533 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000533 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000533 '1H chemical shifts' 12 bmse000533 '1H chemical shifts' 18 bmse000533 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 21 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000533 20 2017-10-12 2017-10-12 update BMRB ; Remediated Experiment_file loop if present and standardized mol and png file tags. ; bmse000533 19 2012-10-17 2008-12-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000533 18 2012-09-13 2008-12-11 update BMRB 'Added PubChem SID 85165314 to database loop' bmse000533 17 2011-12-14 2008-12-11 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000533 16 2011-09-21 2008-12-11 update BMRB 'Added base dir to data file path' bmse000533 15 2011-09-09 2008-12-11 update BMRB 'Brought up to date with latest Dictionary' bmse000533 14 2011-04-11 2008-12-11 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000533 13 2011-04-08 2008-12-11 update BMRB 'Removed empty _Peak_general_char loops and null rows' bmse000533 12 2011-04-04 2008-12-11 update BMRB 'Added Provenance tag to chem_comp' bmse000533 11 2011-03-04 2008-12-11 update BMRB 'Fixed peak list ID issue' bmse000533 10 2010-11-11 2008-12-11 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000533 9 2010-11-11 2008-12-11 update BMRB 'Reset sweep widths to those found in parameter files' bmse000533 8 2010-02-03 2008-12-11 update Author 'updated peak lists with new referencing' bmse000533 7 2009-08-25 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000533 6 2009-08-25 2008-12-11 update Author 'removed previous assignments,' bmse000533 5 2009-07-20 2008-12-11 update BMRB 'Updated the InChI string to match PubChem' bmse000533 4 2009-06-04 2008-12-11 update Author 'Updated data with new 13C reference' bmse000533 3 2009-06-03 2008-12-11 update Author 'Updated data with new 13C reference' bmse000533 2 2009-02-24 2008-12-11 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000533 1 2008-12-11 2008-12-11 original BMRB 'Original spectra from MMC' bmse000533 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000533 _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. bmse000533 1 2 T. Barrett T. . bmse000533 1 3 D. Benson D. A. bmse000533 1 4 S. Bryant S. H. bmse000533 1 5 K. Canese K. . bmse000533 1 6 V. Chetvenin V. . bmse000533 1 7 D. Church D. M. bmse000533 1 8 M. DiCuccio M. . bmse000533 1 9 R. Edgar R. . bmse000533 1 10 S. Federhen S. . bmse000533 1 11 L. Geer L. Y. bmse000533 1 12 W. Helmberg W. . bmse000533 1 13 Y. Kapustin Y. . bmse000533 1 14 D. Kenton D. L. bmse000533 1 15 O. Khovayko O. . bmse000533 1 16 D. Lipman D. J. bmse000533 1 17 T. Madden T. L. bmse000533 1 18 D. Maglott D. R. bmse000533 1 19 J. Ostell J. . bmse000533 1 20 K. Pruitt K. D. bmse000533 1 21 G. Schuler G. D. bmse000533 1 22 L. Schriml L. M. bmse000533 1 23 E. Sequeira E. . bmse000533 1 24 S. Sherry S. T. bmse000533 1 25 K. Sirotkin K. . bmse000533 1 26 A. Souvorov A. . bmse000533 1 27 G. Starchenko G. . bmse000533 1 28 T. Suzek T. O. bmse000533 1 29 R. Tatusov R. . bmse000533 1 30 T. Tatusova T. A. bmse000533 1 31 L. Bagner L. . bmse000533 1 32 E. Yaschenko E. . bmse000533 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000533 _Assembly.ID 1 _Assembly.Name (1R,2R,4R)-dihydrocarveol _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 (1R,2R,4R)-dihydrocarveol 1 $entity_1 yes native no no bmse000533 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse000533 _Entity.ID 1 _Entity.Name (1R,2R,4R)-dihydrocarveol _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 bmse000533 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 bmse000533 _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 $entity_1 n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000533 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 bmse000533 _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 $entity_1 'chemical synthesis' bmse000533 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 bmse000533 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name (1R,2R,4R)-dihydrocarveol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000533 _Chem_comp.InChI_code ; InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1 ; _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H18 O' _Chem_comp.Formula_weight 154.24932 _Chem_comp.Formula_mono_iso_wt_nat 154.1357651999 _Chem_comp.Formula_mono_iso_wt_13C 164.1693135779 _Chem_comp.Formula_mono_iso_wt_15N 154.1357651999 _Chem_comp.Formula_mono_iso_wt_13C_15N 164.1693135779 _Chem_comp.Image_file_name bmse000533.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000533.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 (-)-dihydrocarveol synonym bmse000533 1 (1R,2R,4R)-Dihydrocarveol synonym bmse000533 1 (1R,2R,4R)-p-menth-8-en-2-ol synonym bmse000533 1 (1R,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol synonym bmse000533 1 (1R,2R,5R)-5-Isopropenyl-2-methylcyclohexanol synonym bmse000533 1 (1R,2R,5R)-5-isopropenyl-2-methylcyclohexanol synonym bmse000533 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/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1 ; INCHI ALATIS 3.003 bmse000533 1 ; InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1 ; INCHI na na bmse000533 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 (1R,2R,5R)-5-isopropenyl-2-methyl-1-cyclohexanol PUBCHEM_IUPAC_CAS_NAME bmse000533 1 (1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol PUBCHEM_IUPAC_NAME bmse000533 1 (1R,2R,5R)-5-isopropenyl-2-methyl-cyclohexan-1-ol PUBCHEM_IUPAC_OPENEYE_NAME bmse000533 1 (1R,2R,5R)-2-methyl-5-prop-1-en-2-yl-cyclohexan-1-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000533 1 (1R,2R,5R)-5-isopropenyl-2-methyl-cyclohexan-1-ol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000533 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1CCC(CC1O)C(=C)C bmse000533 1 isomeric C[C@@H]1CC[C@H](C[C@H]1O)C(=C)C bmse000533 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 2.5369 -1.2500 1 bmse000533 1 C8 C 4.2690 -1.2500 2 bmse000533 1 C9 C 4.2690 0.7500 3 bmse000533 1 C10 C 3.4030 -0.7500 4 bmse000533 1 C6 C 3.4030 0.2500 5 bmse000533 1 C4 C 5.1350 -0.7500 6 bmse000533 1 C5 C 5.1350 0.2500 7 bmse000533 1 C3 C 4.2690 -2.2500 8 bmse000533 1 C7 C 4.2690 1.7500 9 bmse000533 1 C2 C 5.1350 2.2500 10 bmse000533 1 C1 C 3.4030 2.2500 11 bmse000533 1 H26 H 4.8059 -1.5600 12 bmse000533 1 H27 H 4.8059 1.0600 13 bmse000533 1 H28 H 3.4030 -1.3700 14 bmse000533 1 H24 H 3.1909 0.8326 15 bmse000533 1 H25 H 2.7924 0.1423 16 bmse000533 1 H20 H 5.7456 -0.6423 17 bmse000533 1 H21 H 5.3471 -1.3326 18 bmse000533 1 H22 H 5.3471 0.8326 19 bmse000533 1 H23 H 5.7456 0.1423 20 bmse000533 1 H19 H 4.8890 -2.2500 21 bmse000533 1 H17 H 4.2690 -2.8700 22 bmse000533 1 H18 H 3.6490 -2.2500 23 bmse000533 1 H29 H 2.0000 -0.9400 24 bmse000533 1 H14 H 5.4450 1.7131 25 bmse000533 1 H16 H 5.6719 2.5600 26 bmse000533 1 H15 H 4.8250 2.7869 27 bmse000533 1 H12 H 3.4030 2.8700 28 bmse000533 1 H13 H 2.8660 1.9400 29 bmse000533 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C11 BMRB bmse000533 1 C1 C1 ALATIS bmse000533 1 C10 C4 BMRB bmse000533 1 C10 C10 ALATIS bmse000533 1 C2 C10 BMRB bmse000533 1 C2 C2 ALATIS bmse000533 1 C3 C8 BMRB bmse000533 1 C3 C3 ALATIS bmse000533 1 C4 C6 BMRB bmse000533 1 C4 C4 ALATIS bmse000533 1 C5 C7 BMRB bmse000533 1 C5 C5 ALATIS bmse000533 1 C6 C5 BMRB bmse000533 1 C6 C6 ALATIS bmse000533 1 C7 C9 BMRB bmse000533 1 C7 C7 ALATIS bmse000533 1 C8 C2 BMRB bmse000533 1 C8 C8 ALATIS bmse000533 1 C9 C3 BMRB bmse000533 1 C9 C9 ALATIS bmse000533 1 H12 H28 BMRB bmse000533 1 H12 H12 ALATIS bmse000533 1 H13 H29 BMRB bmse000533 1 H13 H13 ALATIS bmse000533 1 H14 H25 BMRB bmse000533 1 H14 H14 ALATIS bmse000533 1 H15 H27 BMRB bmse000533 1 H15 H15 ALATIS bmse000533 1 H16 H26 BMRB bmse000533 1 H16 H16 ALATIS bmse000533 1 H17 H22 BMRB bmse000533 1 H17 H17 ALATIS bmse000533 1 H18 H23 BMRB bmse000533 1 H18 H18 ALATIS bmse000533 1 H19 H21 BMRB bmse000533 1 H19 H19 ALATIS bmse000533 1 H20 H17 BMRB bmse000533 1 H20 H20 ALATIS bmse000533 1 H21 H18 BMRB bmse000533 1 H21 H21 ALATIS bmse000533 1 H22 H19 BMRB bmse000533 1 H22 H22 ALATIS bmse000533 1 H23 H20 BMRB bmse000533 1 H23 H23 ALATIS bmse000533 1 H24 H15 BMRB bmse000533 1 H24 H24 ALATIS bmse000533 1 H25 H16 BMRB bmse000533 1 H25 H25 ALATIS bmse000533 1 H26 H12 BMRB bmse000533 1 H26 H26 ALATIS bmse000533 1 H27 H13 BMRB bmse000533 1 H27 H27 ALATIS bmse000533 1 H28 H14 BMRB bmse000533 1 H28 H28 ALATIS bmse000533 1 H29 H24 BMRB bmse000533 1 H29 H29 ALATIS bmse000533 1 O11 O1 BMRB bmse000533 1 O11 O11 ALATIS bmse000533 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 C10 O11 bmse000533 1 2 covalent SING O11 H29 bmse000533 1 3 covalent SING C8 C10 bmse000533 1 4 covalent SING C8 C4 bmse000533 1 5 covalent SING C8 C3 bmse000533 1 6 covalent SING C8 H26 bmse000533 1 7 covalent SING C9 C6 bmse000533 1 8 covalent SING C9 C5 bmse000533 1 9 covalent SING C9 C7 bmse000533 1 10 covalent SING C9 H27 bmse000533 1 11 covalent SING C10 C6 bmse000533 1 12 covalent SING C10 H28 bmse000533 1 13 covalent SING C6 H24 bmse000533 1 14 covalent SING C6 H25 bmse000533 1 15 covalent SING C4 C5 bmse000533 1 16 covalent SING C4 H20 bmse000533 1 17 covalent SING C4 H21 bmse000533 1 18 covalent SING C5 H22 bmse000533 1 19 covalent SING C5 H23 bmse000533 1 20 covalent SING C3 H19 bmse000533 1 21 covalent SING C3 H17 bmse000533 1 22 covalent SING C3 H18 bmse000533 1 23 covalent SING C7 C2 bmse000533 1 24 covalent DOUB C7 C1 bmse000533 1 25 covalent SING C2 H14 bmse000533 1 26 covalent SING C2 H16 bmse000533 1 27 covalent SING C2 H15 bmse000533 1 28 covalent SING C1 H12 bmse000533 1 29 covalent SING C1 H13 bmse000533 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 ChEBI CHEBI:149 . (1R,2R,4R)-dihydrocarveol 'matching entry' bmse000533 1 no ChemSpider 391435 . (1R,2R,4R)-dihydrocarveol 'matching entry' bmse000533 1 no KEGG C11396 'compound ID' (1R,2R,4R)-dihydrocarveol 'matching entry' bmse000533 1 no LipidMAPS LMPR01020079 . (1R,2R,4R)-dihydrocarveol 'matching entry' bmse000533 1 yes MDL MFCD00210042 . (1R,2R,4R)-dihydrocarveol 'matching entry' bmse000533 1 yes MMCD cq_08034 . (1R,2R,4R)-dihydrocarveol 'matching entry' bmse000533 1 no PubChem 13570 sid (1R,2R,4R)-dihydrocarveol 'matching entry' bmse000533 1 no PubChem 24701676 sid (1R,2R,4R)-dihydrocarveol 'matching entry' bmse000533 1 no PubChem 24863165 sid (1R,2R,4R)-dihydrocarveol 'matching entry' bmse000533 1 no PubChem 36886533 sid (1R,2R,4R)-dihydrocarveol 'matching entry' bmse000533 1 no PubChem 443163 cid (1R,2R,4R)-dihydrocarveol 'matching entry' bmse000533 1 no PubChem 50139448 sid (1R,2R,4R)-dihydrocarveol 'matching entry' bmse000533 1 no PubChem 85165314 sid (1R,2R,4R)-dihydrocarveol 'matching entry' bmse000533 1 no Sigma-Aldrich 37278_FLUKA . (1R,2R,4R)-dihydrocarveol 'matching entry' bmse000533 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 bmse000533 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000533 _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 (1R,2R,4R)-dihydrocarveol 'natural abundance' 1 $entity_1 Solute Saturated 1 Sigma (1R,2R,4R)-dihydrocarveol n/a bmse000533 1 2 CDCl3 . 1 . Solvent 100 % . . . bmse000533 1 3 TMS . 1 . Reference 0.5 % . . . bmse000533 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 bmse000533 _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 bmse000533 1 temperature 298 K bmse000533 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000533 _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' bmse000533 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000533 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000533 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000533 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000533 2 'Data analysis' bmse000533 2 'Peak picking' bmse000533 2 Processing bmse000533 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000533 _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' bmse000533 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000533 3 'Peak picking' bmse000533 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000533 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000533 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000533 4 'Peak picking' bmse000533 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 bmse000533 _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 bmse000533 _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 bmse000533 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000533 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000533 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000533 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000533 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000533 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000533 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000533 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' bmse000533 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000533 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000533 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000533 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000533 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000533 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000533 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000533 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000533 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000533 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000533 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000533 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000533 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000533 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000533 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000533 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 bmse000533 _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 C 13 TMS 'methyl protons' ppm 0.00 . indirect 1.000000000 bmse000533 1 H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000533 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 bmse000533 _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 bmse000533 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000533 1 3 '1D 13C' 1 $sample_1 bmse000533 1 4 '1D DEPT90' 1 $sample_1 bmse000533 1 5 '1D DEPT135' 1 $sample_1 bmse000533 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000533 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000533 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000533 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 bmse000533 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.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C8 C 13 40.398 1 C2 . bmse000533 1 2 1 1 1 C9 C 13 44.518 1 C3 . bmse000533 1 3 1 1 1 C10 C 13 76.778 1 C4 . bmse000533 1 4 1 1 1 C6 C 13 40.938 1 C5 . bmse000533 1 5 1 1 1 C4 C 13 33.618 1 C6 . bmse000533 1 6 1 1 1 C5 C 13 31.458 1 C7 . bmse000533 1 7 1 1 1 C3 C 13 18.698 1 C8 . bmse000533 1 8 1 1 1 C7 C 13 149.788 1 C9 . bmse000533 1 9 1 1 1 C2 C 13 21.238 1 C10 . bmse000533 1 10 1 1 1 C1 C 13 108.958 1 C11 . bmse000533 1 11 1 1 1 H26 H 1 1.214 4 H12 . bmse000533 1 12 1 1 1 H27 H 1 2.010 4 H13 . bmse000533 1 13 1 1 1 H28 H 1 3.194 1 H14 . bmse000533 1 14 1 1 1 H24 H 1 2.010 4 H15 . bmse000533 1 15 1 1 1 H25 H 1 1.214 4 H16 . bmse000533 1 16 1 1 1 H20 H 1 1.766 4 H17 . bmse000533 1 17 1 1 1 H21 H 1 1.085 4 H18 . bmse000533 1 18 1 1 1 H22 H 1 1.766 4 H19 . bmse000533 1 19 1 1 1 H23 H 1 1.689 4 H20 . bmse000533 1 20 1 1 1 H19 H 1 1.034 1 H21 . bmse000533 1 21 1 1 1 H17 H 1 1.034 1 H22 . bmse000533 1 22 1 1 1 H18 H 1 1.034 1 H23 . bmse000533 1 23 1 1 1 H29 H 1 1.034 . H24 . bmse000533 1 24 1 1 1 H14 H 1 1.725 1 H25 . bmse000533 1 25 1 1 1 H16 H 1 1.725 1 H26 . bmse000533 1 26 1 1 1 H15 H 1 1.725 1 H27 . bmse000533 1 27 1 1 1 H12 H 1 4.698 1 H28 . bmse000533 1 28 1 1 1 H13 H 1 4.698 1 H29 bmse000533 bmse000533 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 14 bmse000533 1 1 15 bmse000533 1 2 16 bmse000533 1 2 17 bmse000533 1 3 18 bmse000533 1 3 19 bmse000533 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 bmse000533 _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 bmse000533 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 bmse000533 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000533 1 2 bmse000533 1 3 bmse000533 1 4 bmse000533 1 5 bmse000533 1 6 bmse000533 1 7 bmse000533 1 8 bmse000533 1 9 bmse000533 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 4.694 s bmse000533 1 2 1 3.190 m bmse000533 1 3 1 2.006 m bmse000533 1 4 1 1.762 m bmse000533 1 5 1 1.721 s bmse000533 1 6 1 1.685 t bmse000533 1 7 1 1.210 m bmse000533 1 8 1 1.081 m bmse000533 1 9 1 1.030 d bmse000533 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 4.694 1 1 1 H12 bmse000533 1 1 1 4.694 1 1 1 H13 bmse000533 1 2 1 3.190 1 1 1 H28 bmse000533 1 3 1 2.006 1 1 1 H24 bmse000533 1 3 1 2.006 1 1 1 H25 bmse000533 1 3 1 2.006 1 1 1 H27 bmse000533 1 4 1 1.762 1 1 1 H20 bmse000533 1 4 1 1.762 1 1 1 H21 bmse000533 1 4 1 1.762 1 1 1 H22 bmse000533 1 4 1 1.762 1 1 1 H23 bmse000533 1 5 1 1.721 1 1 1 H14 bmse000533 1 5 1 1.721 1 1 1 H15 bmse000533 1 5 1 1.721 1 1 1 H16 bmse000533 1 6 1 1.685 1 1 1 H20 bmse000533 1 6 1 1.685 1 1 1 H21 bmse000533 1 6 1 1.685 1 1 1 H22 bmse000533 1 6 1 1.685 1 1 1 H23 bmse000533 1 7 1 1.210 1 1 1 H22 bmse000533 1 7 1 1.210 1 1 1 H23 bmse000533 1 7 1 1.210 1 1 1 H24 bmse000533 1 7 1 1.210 1 1 1 H25 bmse000533 1 7 1 1.210 1 1 1 H26 bmse000533 1 8 1 1.081 1 1 1 H20 bmse000533 1 8 1 1.081 1 1 1 H21 bmse000533 1 9 1 1.030 1 1 1 H17 bmse000533 1 9 1 1.030 1 1 1 H18 bmse000533 1 9 1 1.030 1 1 1 H19 bmse000533 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000533 1 2 bmse000533 1 3 bmse000533 1 4 bmse000533 1 5 bmse000533 1 6 bmse000533 1 7 bmse000533 1 8 bmse000533 1 9 bmse000533 1 10 bmse000533 1 11 bmse000533 1 12 bmse000533 1 13 bmse000533 1 14 bmse000533 1 15 bmse000533 1 16 bmse000533 1 17 bmse000533 1 18 bmse000533 1 19 bmse000533 1 20 bmse000533 1 21 bmse000533 1 22 bmse000533 1 23 bmse000533 1 24 bmse000533 1 25 bmse000533 1 26 bmse000533 1 27 bmse000533 1 28 bmse000533 1 29 bmse000533 1 30 bmse000533 1 31 bmse000533 1 32 bmse000533 1 33 bmse000533 1 34 bmse000533 1 35 bmse000533 1 36 bmse000533 1 37 bmse000533 1 38 bmse000533 1 39 bmse000533 1 40 bmse000533 1 41 bmse000533 1 42 bmse000533 1 43 bmse000533 1 44 bmse000533 1 45 bmse000533 1 46 bmse000533 1 47 bmse000533 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 1.851 Height bmse000533 1 2 1.442 Height bmse000533 1 3 1.620 Height bmse000533 1 4 2.814 Height bmse000533 1 5 2.683 Height bmse000533 1 6 1.836 Height bmse000533 1 7 2.726 Height bmse000533 1 8 2.358 Height bmse000533 1 9 4.530 Height bmse000533 1 10 3.384 Height bmse000533 1 11 3.586 Height bmse000533 1 12 3.633 Height bmse000533 1 13 2.041 Height bmse000533 1 14 3.488 Height bmse000533 1 15 3.663 Height bmse000533 1 16 3.718 Height bmse000533 1 17 4.044 Height bmse000533 1 18 34.667 Height bmse000533 1 19 4.174 Height bmse000533 1 20 4.720 Height bmse000533 1 21 3.840 Height bmse000533 1 22 1.957 Height bmse000533 1 23 2.185 Height bmse000533 1 24 2.152 Height bmse000533 1 25 1.950 Height bmse000533 1 26 1.774 Height bmse000533 1 27 2.023 Height bmse000533 1 28 2.616 Height bmse000533 1 29 2.185 Height bmse000533 1 30 2.949 Height bmse000533 1 31 5.133 Height bmse000533 1 32 5.952 Height bmse000533 1 33 3.346 Height bmse000533 1 34 4.561 Height bmse000533 1 35 3.196 Height bmse000533 1 36 3.373 Height bmse000533 1 37 1.509 Height bmse000533 1 38 1.540 Height bmse000533 1 39 1.846 Height bmse000533 1 40 3.286 Height bmse000533 1 41 3.379 Height bmse000533 1 42 27.473 Height bmse000533 1 43 25.133 Height bmse000533 1 44 4.355 Height bmse000533 1 45 4.472 Height bmse000533 1 46 2.052 Height bmse000533 1 47 1.926 Height bmse000533 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 4.695 bmse000533 1 2 1 3.215 bmse000533 1 3 1 3.208 bmse000533 1 4 1 3.194 bmse000533 1 5 1 3.187 bmse000533 1 6 1 3.174 bmse000533 1 7 1 2.026 bmse000533 1 8 1 2.018 bmse000533 1 9 1 2.006 bmse000533 1 10 1 1.999 bmse000533 1 11 1 1.993 bmse000533 1 12 1 1.986 bmse000533 1 13 1 1.962 bmse000533 1 14 1 1.778 bmse000533 1 15 1 1.772 bmse000533 1 16 1 1.752 bmse000533 1 17 1 1.746 bmse000533 1 18 1 1.722 bmse000533 1 19 1 1.691 bmse000533 1 20 1 1.686 bmse000533 1 21 1 1.680 bmse000533 1 22 1 1.543 bmse000533 1 23 1 1.535 bmse000533 1 24 1 1.527 bmse000533 1 25 1 1.517 bmse000533 1 26 1 1.306 bmse000533 1 27 1 1.298 bmse000533 1 28 1 1.286 bmse000533 1 29 1 1.275 bmse000533 1 30 1 1.257 bmse000533 1 31 1 1.233 bmse000533 1 32 1 1.211 bmse000533 1 33 1 1.192 bmse000533 1 34 1 1.186 bmse000533 1 35 1 1.167 bmse000533 1 36 1 1.161 bmse000533 1 37 1 1.142 bmse000533 1 38 1 1.136 bmse000533 1 39 1 1.097 bmse000533 1 40 1 1.070 bmse000533 1 41 1 1.065 bmse000533 1 42 1 1.037 bmse000533 1 43 1 1.024 bmse000533 1 44 1 0.986 bmse000533 1 45 1 0.972 bmse000533 1 46 1 0.950 bmse000533 1 47 1 0.935 bmse000533 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 bmse000533 _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 bmse000533 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 bmse000533 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000533 2 2 bmse000533 2 3 bmse000533 2 4 bmse000533 2 5 bmse000533 2 6 bmse000533 2 7 bmse000533 2 8 bmse000533 2 9 bmse000533 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 149.430 s bmse000533 2 2 1 108.595 s bmse000533 2 3 1 44.155 s bmse000533 2 4 1 40.579 s bmse000533 2 5 1 40.029 s bmse000533 2 6 1 33.254 s bmse000533 2 7 1 31.095 s bmse000533 2 8 1 20.875 s bmse000533 2 9 1 18.332 s bmse000533 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 1 149.430 1 1 1 C7 bmse000533 2 2 1 108.595 1 1 1 C1 bmse000533 2 3 1 44.155 1 1 1 C9 bmse000533 2 4 1 40.579 1 1 1 C6 bmse000533 2 5 1 40.029 1 1 1 C8 bmse000533 2 6 1 33.254 1 1 1 C4 bmse000533 2 7 1 31.095 1 1 1 C5 bmse000533 2 8 1 20.875 1 1 1 C2 bmse000533 2 9 1 18.332 1 1 1 C3 bmse000533 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000533 2 2 bmse000533 2 3 bmse000533 2 4 bmse000533 2 5 bmse000533 2 6 bmse000533 2 7 bmse000533 2 8 bmse000533 2 9 bmse000533 2 10 bmse000533 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 20.300 Height bmse000533 2 2 69.545 Height bmse000533 2 3 52.614 Height bmse000533 2 4 35.462 Height bmse000533 2 5 53.345 Height bmse000533 2 6 40.644 Height bmse000533 2 7 57.504 Height bmse000533 2 8 56.184 Height bmse000533 2 9 51.416 Height bmse000533 2 10 42.648 Height bmse000533 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 1 149.443 bmse000533 2 2 1 108.607 bmse000533 2 3 1 76.436 bmse000533 2 4 1 44.177 bmse000533 2 5 1 40.597 bmse000533 2 6 1 40.050 bmse000533 2 7 1 33.279 bmse000533 2 8 1 31.115 bmse000533 2 9 1 20.896 bmse000533 2 10 1 18.354 bmse000533 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 bmse000533 _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 bmse000533 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 bmse000533 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000533 3 2 bmse000533 3 3 bmse000533 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 76.417 s bmse000533 3 2 1 44.152 s bmse000533 3 3 1 40.034 s bmse000533 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 76.417 1 1 1 C10 bmse000533 3 2 1 44.152 1 1 1 C9 bmse000533 3 3 1 40.034 1 1 1 C8 bmse000533 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 bmse000533 _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 bmse000533 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 bmse000533 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000533 4 2 bmse000533 4 3 bmse000533 4 4 bmse000533 4 5 bmse000533 4 6 bmse000533 4 7 bmse000533 4 8 bmse000533 4 9 bmse000533 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 108.597 negative s bmse000533 4 2 1 76.417 positive s bmse000533 4 3 1 44.152 positive s bmse000533 4 4 1 40.575 negative s bmse000533 4 5 1 40.034 positive s bmse000533 4 6 1 33.259 negative s bmse000533 4 7 1 31.094 negative s bmse000533 4 8 1 20.876 positive s bmse000533 4 9 1 18.332 positive s bmse000533 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 1 108.597 1 1 1 C1 bmse000533 4 2 1 76.417 1 1 1 C10 bmse000533 4 3 1 44.152 1 1 1 C9 bmse000533 4 4 1 40.575 1 1 1 C6 bmse000533 4 5 1 40.034 1 1 1 C8 bmse000533 4 6 1 33.259 1 1 1 C4 bmse000533 4 7 1 31.094 1 1 1 C5 bmse000533 4 8 1 20.876 1 1 1 C2 bmse000533 4 9 1 18.332 1 1 1 C3 bmse000533 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 bmse000533 _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' 4699.24812030075 bmse000533 5 2 C 13 'Full C' 21367.5213675214 bmse000533 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 bmse000533 5 3 $software_3 bmse000533 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000533 5 2 bmse000533 5 3 bmse000533 5 4 bmse000533 5 5 bmse000533 5 6 bmse000533 5 7 bmse000533 5 8 bmse000533 5 9 bmse000533 5 10 bmse000533 5 11 bmse000533 5 12 bmse000533 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 4.698 bmse000533 5 1 2 108.418 bmse000533 5 2 1 3.193 bmse000533 5 2 2 76.473 bmse000533 5 3 1 1.992 bmse000533 5 3 2 44.564 bmse000533 5 4 1 2.022 bmse000533 5 4 2 41.186 bmse000533 5 5 1 1.225 bmse000533 5 5 2 41.186 bmse000533 5 6 1 1.283 bmse000533 5 6 2 40.524 bmse000533 5 7 1 1.767 bmse000533 5 7 2 33.853 bmse000533 5 8 1 1.061 bmse000533 5 8 2 33.853 bmse000533 5 9 1 1.703 bmse000533 5 9 2 31.881 bmse000533 5 10 1 1.175 bmse000533 5 10 2 31.881 bmse000533 5 11 1 1.038 bmse000533 5 11 2 19.205 bmse000533 5 12 1 1.728 bmse000533 5 12 2 21.354 bmse000533 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 4.698 1 1 1 H12 . bmse000533 5 1 1 4.698 1 1 1 H13 . bmse000533 5 1 2 108.418 1 1 1 C1 . bmse000533 5 2 1 3.193 1 1 1 H28 . bmse000533 5 2 2 76.473 1 1 1 C10 . bmse000533 5 3 1 1.992 1 1 1 H27 . bmse000533 5 3 2 44.564 1 1 1 C9 . bmse000533 5 4 1 2.022 1 1 1 H24 . bmse000533 5 4 1 2.022 1 1 1 H25 . bmse000533 5 4 2 41.186 1 1 1 C6 . bmse000533 5 5 1 1.225 1 1 1 H24 . bmse000533 5 5 1 1.225 1 1 1 H25 . bmse000533 5 5 2 41.186 1 1 1 C6 . bmse000533 5 6 1 1.283 1 1 1 H26 . bmse000533 5 6 2 40.524 1 1 1 C8 'Long range coupling with peak(s) to c8, 6' bmse000533 5 7 1 1.767 1 1 1 H20 . bmse000533 5 7 1 1.767 1 1 1 H21 . bmse000533 5 7 2 33.853 1 1 1 C4 . bmse000533 5 8 1 1.061 1 1 1 H20 . bmse000533 5 8 1 1.061 1 1 1 H21 . bmse000533 5 8 2 33.853 1 1 1 C4 'Long range coupling with peak(s) to c7' bmse000533 5 9 1 1.703 1 1 1 H22 . bmse000533 5 9 1 1.703 1 1 1 H23 . bmse000533 5 9 2 31.881 1 1 1 C5 . bmse000533 5 10 1 1.175 1 1 1 H22 . bmse000533 5 10 1 1.175 1 1 1 H23 . bmse000533 5 10 2 31.881 1 1 1 C5 . bmse000533 5 11 1 1.038 1 1 1 H17 . bmse000533 5 11 1 1.038 1 1 1 H18 . bmse000533 5 11 1 1.038 1 1 1 H19 . bmse000533 5 11 2 19.205 1 1 1 C3 . bmse000533 5 12 1 1.728 1 1 1 H14 . bmse000533 5 12 1 1.728 1 1 1 H15 . bmse000533 5 12 1 1.728 1 1 1 H16 . bmse000533 5 12 2 21.354 1 1 1 C2 . bmse000533 5 stop_ save_