data_bmse000369 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000369 _Entry.Title cis-3-hexen-1-ol _Entry.Version_type update _Entry.Submission_date 2008-01-21 _Entry.Accession_date 2008-01-21 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-01-21 _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/BMSE000369 _Entry.BMRB_internal_directory_name cis_3_hexen_1_ol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000369 2 Mark Anderson E. bmse000369 3 John Markley L. bmse000369 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 bmse000369 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000369 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 bmse000369 '1H chemical shifts' 11 bmse000369 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-01-21 2008-01-21 original BMRB 'Original spectra from MMC' bmse000369 2 2008-01-22 2008-01-21 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000369 3 2008-02-28 2008-01-21 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000369 4 2008-03-25 2008-01-21 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000369 5 2008-04-24 2008-01-21 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000369 6 2008-07-09 2008-01-21 update BMRB 'fixed misplaced 2D coordinates' bmse000369 7 2008-10-21 2008-01-21 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000369 8 2008-10-21 2008-01-21 update BMRB 'Added assembly and entity information' bmse000369 9 2008-10-28 2008-01-21 update BMRB 'added image and structure file paths' bmse000369 10 2008-11-03 2008-01-21 update BMRB 'Altered tag names due to dictionary update' bmse000369 11 2009-07-20 2008-01-21 update BMRB 'Updated the InChI string to match PubChem' bmse000369 12 2010-11-11 2008-01-21 update BMRB 'Reset sweep widths to those found in parameter files' bmse000369 13 2011-03-04 2008-01-21 update BMRB 'Fixed peak list ID issue' bmse000369 14 2011-04-04 2008-01-21 update BMRB 'Added Provenance tag to chem_comp' bmse000369 15 2011-04-11 2008-01-21 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000369 16 2011-09-09 2008-01-21 update BMRB 'Brought up to date with latest Dictionary' bmse000369 17 2011-09-21 2008-01-21 update BMRB 'Added base dir to data file path' bmse000369 18 2011-12-14 2008-01-21 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000369 19 2012-09-13 2008-01-21 update BMRB 'Added PubChem SID 85165164 to database loop' bmse000369 20 2012-10-17 2008-01-21 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000369 21 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000369 22 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000369 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000369 _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. bmse000369 1 2 T. Barrett T. ? bmse000369 1 3 D. Benson D. A. bmse000369 1 4 S. Bryant S. H. bmse000369 1 5 K. Canese K. ? bmse000369 1 6 V. Chetvenin V. ? bmse000369 1 7 D. Church D. M. bmse000369 1 8 M. DiCuccio M. ? bmse000369 1 9 R. Edgar R. ? bmse000369 1 10 S. Federhen S. ? bmse000369 1 11 L. Geer L. Y. bmse000369 1 12 W. Helmberg W. ? bmse000369 1 13 Y. Kapustin Y. ? bmse000369 1 14 D. Kenton D. L. bmse000369 1 15 O. Khovayko O. ? bmse000369 1 16 D. Lipman D. J. bmse000369 1 17 T. Madden T. L. bmse000369 1 18 D. Maglott D. R. bmse000369 1 19 J. Ostell J. ? bmse000369 1 20 K. Pruitt K. D. bmse000369 1 21 G. Schuler G. D. bmse000369 1 22 L. Schriml L. M. bmse000369 1 23 E. Sequeira E. ? bmse000369 1 24 S. Sherry S. T. bmse000369 1 25 K. Sirotkin K. ? bmse000369 1 26 A. Souvorov A. ? bmse000369 1 27 G. Starchenko G. ? bmse000369 1 28 T. Suzek T. O. bmse000369 1 29 R. Tatusov R. ? bmse000369 1 30 T. Tatusova T. A. bmse000369 1 31 L. Bagner L. ? bmse000369 1 32 E. Yaschenko E. ? bmse000369 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000369 _Assembly.ID 1 _Assembly.Name cis-3-hexen-1-ol _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 cis-3-hexen-1-ol 1 $cis-3-hexen-1-ol yes native no no bmse000369 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cis-3-hexen-1-ol _Entity.Sf_category entity _Entity.Sf_framecode cis-3-hexen-1-ol _Entity.Entry_ID bmse000369 _Entity.ID 1 _Entity.Name cis-3-hexen-1-ol _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 bmse000369 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 bmse000369 _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 $cis-3-hexen-1-ol n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000369 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 bmse000369 _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 $cis-3-hexen-1-ol 'chemical synthesis' bmse000369 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 bmse000369 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name cis-3-hexen-1-ol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000369 _Chem_comp.InChI_code InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3- _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O' _Chem_comp.Formula_weight 100.15888 _Chem_comp.Formula_mono_iso_wt_nat 100.0888150073 _Chem_comp.Formula_mono_iso_wt_13C 106.1089440341 _Chem_comp.Formula_mono_iso_wt_15N 100.0888150073 _Chem_comp.Formula_mono_iso_wt_13C_15N 106.1089440341 _Chem_comp.Image_file_name bmse000369.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000369.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 (3Z)-hex-3-en-1-ol synonym bmse000369 1 cis-3-Hexene-1-ol synonym bmse000369 1 3-(Z)-Hexenol synonym bmse000369 1 .beta.,.gamma.-Hexenol synonym bmse000369 1 HEXEN-30L-1 synonym bmse000369 1 '3-Hexenol, cis-' synonym bmse000369 1 3-Hexen-1-ol synonym bmse000369 1 (Z)-3-HEXENOL synonym bmse000369 1 '3-Hexen-1-ol, cis-' synonym bmse000369 1 3Z-hexenol synonym bmse000369 1 Z-3-Hexenol synonym bmse000369 1 'Leaf alcohol' synonym bmse000369 1 '3-Hexen-1-ol, (3Z)-' synonym bmse000369 1 '3-Hexen-1-ol, (Z)-' synonym bmse000369 1 cis-3-hexen-1-ol synonym bmse000369 1 'cis-3-Hexenol (natural)' synonym bmse000369 1 3-Hexenol synonym bmse000369 1 (Z)-Hex-3-en-1-ol synonym bmse000369 1 cis-3-Hexenol synonym bmse000369 1 beta-Hexenol synonym bmse000369 1 (Z)-hex-3-en-1-ol synonym bmse000369 1 cis-3-Hexen-1-ol synonym bmse000369 1 cis-Hex-3-en-1-ol synonym bmse000369 1 beta-gamma-Hexenol synonym bmse000369 1 Blatteralkohol synonym bmse000369 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/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3- INCHI na na bmse000369 1 InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3- INCHI ALATIS 3.003 bmse000369 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 (Z)-hex-3-en-1-ol PUBCHEM_IUPAC_NAME bmse000369 1 (Z)-hex-3-en-1-ol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000369 1 (Z)-hex-3-en-1-ol PUBCHEM_IUPAC_OPENEYE_NAME bmse000369 1 (Z)-hex-3-en-1-ol PUBCHEM_IUPAC_CAS_NAME bmse000369 1 (Z)-hex-3-en-1-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000369 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCC=CCCO bmse000369 1 isomeric CC\C=C/CCO bmse000369 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 O7 O 2.5369 -0.1900 1 bmse000369 1 C5 C 4.2690 -0.1900 2 bmse000369 1 C2 C 6.0010 0.8100 3 bmse000369 1 C4 C 5.1350 -0.6900 4 bmse000369 1 C3 C 6.0010 -0.1900 5 bmse000369 1 C6 C 3.4030 -0.6900 6 bmse000369 1 C1 C 6.8671 1.3100 7 bmse000369 1 H15 H 4.6675 0.2849 8 bmse000369 1 H16 H 3.8705 0.2849 9 bmse000369 1 H11 H 5.7890 1.3926 10 bmse000369 1 H12 H 5.3905 0.7023 11 bmse000369 1 H14 H 5.1350 -1.3100 12 bmse000369 1 H13 H 6.5380 -0.5000 13 bmse000369 1 H17 H 3.0044 -1.1649 14 bmse000369 1 H18 H 3.8015 -1.1649 15 bmse000369 1 H10 H 7.1771 0.7731 16 bmse000369 1 H9 H 7.4040 1.6200 17 bmse000369 1 H8 H 6.5571 1.8469 18 bmse000369 1 H19 H 2.0000 -0.5000 19 bmse000369 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O7 O1 BMRB bmse000369 1 C5 C2 BMRB bmse000369 1 C2 C3 BMRB bmse000369 1 C4 C4 BMRB bmse000369 1 C3 C5 BMRB bmse000369 1 C6 C6 BMRB bmse000369 1 C1 C7 BMRB bmse000369 1 H15 H8 BMRB bmse000369 1 H16 H9 BMRB bmse000369 1 H11 H10 BMRB bmse000369 1 H12 H11 BMRB bmse000369 1 H14 H12 BMRB bmse000369 1 H13 H13 BMRB bmse000369 1 H17 H14 BMRB bmse000369 1 H18 H15 BMRB bmse000369 1 H10 H16 BMRB bmse000369 1 H9 H17 BMRB bmse000369 1 H8 H18 BMRB bmse000369 1 H19 H19 BMRB bmse000369 1 O7 O7 ALATIS bmse000369 1 C5 C5 ALATIS bmse000369 1 C2 C2 ALATIS bmse000369 1 C4 C4 ALATIS bmse000369 1 C3 C3 ALATIS bmse000369 1 C6 C6 ALATIS bmse000369 1 C1 C1 ALATIS bmse000369 1 H15 H15 ALATIS bmse000369 1 H16 H16 ALATIS bmse000369 1 H11 H11 ALATIS bmse000369 1 H12 H12 ALATIS bmse000369 1 H14 H14 ALATIS bmse000369 1 H13 H13 ALATIS bmse000369 1 H17 H17 ALATIS bmse000369 1 H18 H18 ALATIS bmse000369 1 H10 H10 ALATIS bmse000369 1 H9 H9 ALATIS bmse000369 1 H8 H8 ALATIS bmse000369 1 H19 H19 ALATIS bmse000369 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 O7 C6 bmse000369 1 2 covalent SING O7 H19 bmse000369 1 3 covalent SING C5 C4 bmse000369 1 4 covalent SING C5 C6 bmse000369 1 5 covalent SING C5 H15 bmse000369 1 6 covalent SING C5 H16 bmse000369 1 7 covalent SING C2 C3 bmse000369 1 8 covalent SING C2 C1 bmse000369 1 9 covalent SING C2 H11 bmse000369 1 10 covalent SING C2 H12 bmse000369 1 11 covalent DOUB C4 C3 bmse000369 1 12 covalent SING C4 H14 bmse000369 1 13 covalent SING C3 H13 bmse000369 1 14 covalent SING C6 H17 bmse000369 1 15 covalent SING C6 H18 bmse000369 1 16 covalent SING C1 H10 bmse000369 1 17 covalent SING C1 H9 bmse000369 1 18 covalent SING C1 H8 bmse000369 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 85165164 sid cis-3-hexen-1-ol 'matching entry' bmse000369 1 no PubChem 5281167 cid cis-3-hexen-1-ol 'matching entry' bmse000369 1 no PubChem 10538123 sid cis-3-hexen-1-ol 'matching entry' bmse000369 1 no PubChem 24901154 sid cis-3-hexen-1-ol 'matching entry' bmse000369 1 no PubChem 7853532 sid cis-3-hexen-1-ol 'matching entry' bmse000369 1 no PubChem 24398007 sid cis-3-hexen-1-ol 'matching entry' bmse000369 1 no PubChem 156916 sid cis-3-hexen-1-ol 'matching entry' bmse000369 1 no PubChem 10685 sid cis-3-hexen-1-ol 'matching entry' bmse000369 1 no PubChem 7989649 sid cis-3-hexen-1-ol 'matching entry' bmse000369 1 no PubChem 12498512 sid cis-3-hexen-1-ol 'matching entry' bmse000369 1 no PubChem 24877758 sid cis-3-hexen-1-ol 'matching entry' bmse000369 1 no PubChem 24701361 sid cis-3-hexen-1-ol 'matching entry' bmse000369 1 no PubChem 116311 sid cis-3-hexen-1-ol 'matching entry' bmse000369 1 no 'CAS Registry' 95123-47-0 'registry number' cis-3-hexen-1-ol 'matching entry' bmse000369 1 no 'CAS Registry' 928-96-1 'registry number' cis-3-hexen-1-ol 'matching entry' bmse000369 1 no Sigma-Aldrich W256323_ALDRICH ? cis-3-hexen-1-ol 'matching entry' bmse000369 1 no ChEBI CHEBI:28857 ? cis-3-hexen-1-ol 'matching entry' bmse000369 1 no ChemIDplus 000928961 ? cis-3-hexen-1-ol 'matching entry' bmse000369 1 no EINECS 213-192-8 ? cis-3-hexen-1-ol 'matching entry' bmse000369 1 no DTP/NCI 74451 ? cis-3-hexen-1-ol 'matching entry' bmse000369 1 no 'CambridgeSoft Corporation' 4456 ? cis-3-hexen-1-ol 'matching entry' bmse000369 1 no 'EPA DSSTox' 2137 ? cis-3-hexen-1-ol 'matching entry' bmse000369 1 no LipidMAPS LMFA05000059 ? cis-3-hexen-1-ol 'matching entry' bmse000369 1 no ZINC ZINC04658605 ? cis-3-hexen-1-ol 'matching entry' bmse000369 1 no KEGG C08492 'compound ID' cis-3-hexen-1-ol 'matching entry' bmse000369 1 no 'Beilstein Handbook Reference' 4-01-00-02141 ? cis-3-hexen-1-ol 'matching entry' bmse000369 1 no 'NIST Chemistry WebBook' 2399087035 ? cis-3-hexen-1-ol 'matching entry' bmse000369 1 yes MMCD cq_05178 ? cis-3-hexen-1-ol 'matching entry' bmse000369 1 yes MDL MFCD00063217 ? cis-3-hexen-1-ol 'matching entry' bmse000369 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 bmse000369 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000369 _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 cis-3-hexen-1-ol 'natural abundance' 1 $cis-3-hexen-1-ol Solute 100 mM sigma cis-3-hexen-1-ol n/a bmse000369 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000369 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000369 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000369 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000369 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 bmse000369 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000369 1 temperature 298 K bmse000369 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000369 _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' bmse000369 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000369 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000369 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000369 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000369 2 Processing bmse000369 2 'Data analysis' bmse000369 2 'Peak picking' bmse000369 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000369 _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' bmse000369 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000369 3 'Peak picking' bmse000369 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000369 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000369 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000369 4 'Peak picking' bmse000369 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 bmse000369 _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 bmse000369 _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 bmse000369 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000369 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000369 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000369 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000369 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000369 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000369 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' bmse000369 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000369 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000369 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000369 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000369 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000369 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000369 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000369 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000369 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000369 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000369 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000369 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000369 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000369 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 bmse000369 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000369 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000369 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 bmse000369 _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 bmse000369 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000369 1 3 '1D 13C' 1 $sample_1 bmse000369 1 4 '1D DEPT90' 1 $sample_1 bmse000369 1 5 '1D DEPT135' 1 $sample_1 bmse000369 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000369 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000369 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 bmse000369 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 C5 C 13 32.181 1 C2 bmse000369 1 2 1 1 1 C2 C 13 22.873 1 C3 bmse000369 1 3 1 1 1 C4 C 13 127.859 1 C4 bmse000369 1 4 1 1 1 C3 C 13 137.758 1 C5 bmse000369 1 5 1 1 1 C6 C 13 64.12 1 C6 bmse000369 1 6 1 1 1 C1 C 13 16.302 1 C7 bmse000369 1 7 1 1 1 H15 H 1 2.3 2 H8 bmse000369 1 8 1 1 1 H16 H 1 2.3 2 H9 bmse000369 1 9 1 1 1 H11 H 1 2.058 2 H10 bmse000369 1 10 1 1 1 H12 H 1 2.058 2 H11 bmse000369 1 11 1 1 1 H14 H 1 5.388 1 H12 bmse000369 1 12 1 1 1 H13 H 1 5.589 1 H13 bmse000369 1 13 1 1 1 H17 H 1 3.601 2 H14 bmse000369 1 14 1 1 1 H18 H 1 3.601 2 H15 bmse000369 1 15 1 1 1 H10 H 1 0.935 2 H16 bmse000369 1 16 1 1 1 H9 H 1 0.935 2 H17 bmse000369 1 17 1 1 1 H8 H 1 0.935 2 H18 bmse000369 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 bmse000369 _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 bmse000369 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 bmse000369 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000369 1 2 bmse000369 1 3 bmse000369 1 4 bmse000369 1 5 bmse000369 1 6 bmse000369 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 bmse000369 1 2 1 integration bmse000369 1 3 2 integration bmse000369 1 4 2 integration bmse000369 1 5 2 integration bmse000369 1 6 2.5 integration bmse000369 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 5.589 s bmse000369 1 2 1 5.388 s bmse000369 1 3 1 3.601 s bmse000369 1 4 1 2.3 s bmse000369 1 5 1 2.058 s bmse000369 1 6 1 0.935 s bmse000369 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 5.589 1 1 1 H13 bmse000369 1 2 1 5.388 1 1 1 H14 bmse000369 1 3 1 3.601 1 1 1 H17 bmse000369 1 3 1 3.601 1 1 1 H18 bmse000369 1 4 1 2.3 1 1 1 H15 bmse000369 1 4 1 2.3 1 1 1 H16 bmse000369 1 5 1 2.058 1 1 1 H11 bmse000369 1 5 1 2.058 1 1 1 H12 bmse000369 1 6 1 0.935 1 1 1 H10 bmse000369 1 6 1 0.935 1 1 1 H9 bmse000369 1 6 1 0.935 1 1 1 H8 bmse000369 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000369 1 2 bmse000369 1 3 bmse000369 1 4 bmse000369 1 5 bmse000369 1 6 bmse000369 1 7 bmse000369 1 8 bmse000369 1 9 bmse000369 1 10 bmse000369 1 11 bmse000369 1 12 bmse000369 1 13 bmse000369 1 14 bmse000369 1 15 bmse000369 1 16 bmse000369 1 17 bmse000369 1 18 bmse000369 1 19 bmse000369 1 20 bmse000369 1 21 bmse000369 1 22 bmse000369 1 23 bmse000369 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 4.930 Height bmse000369 1 2 9.839 Height bmse000369 1 3 11.443 Height bmse000369 1 4 6.122 Height bmse000369 1 5 6.189 Height bmse000369 1 6 11.729 Height bmse000369 1 7 9.934 Height bmse000369 1 8 5.087 Height bmse000369 1 9 43.510 Height bmse000369 1 10 83.260 Height bmse000369 1 11 44.454 Height bmse000369 1 12 16.395 Height bmse000369 1 13 43.510 Height bmse000369 1 14 43.318 Height bmse000369 1 15 16.507 Height bmse000369 1 16 6.509 Height bmse000369 1 17 23.503 Height bmse000369 1 18 34.819 Height bmse000369 1 19 24.843 Height bmse000369 1 20 7.910 Height bmse000369 1 21 54.544 Height bmse000369 1 22 102.931 Height bmse000369 1 23 50.289 Height bmse000369 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 5.617 bmse000369 1 2 1 5.602 bmse000369 1 3 1 5.581 bmse000369 1 4 1 5.566 bmse000369 1 5 1 5.412 bmse000369 1 6 1 5.397 bmse000369 1 7 1 5.376 bmse000369 1 8 1 5.361 bmse000369 1 9 1 3.614 bmse000369 1 10 1 3.601 bmse000369 1 11 1 3.587 bmse000369 1 12 1 2.319 bmse000369 1 13 1 2.306 bmse000369 1 14 1 2.292 bmse000369 1 15 1 2.279 bmse000369 1 16 1 2.088 bmse000369 1 17 1 2.073 bmse000369 1 18 1 2.058 bmse000369 1 19 1 2.043 bmse000369 1 20 1 2.028 bmse000369 1 21 1 0.950 bmse000369 1 22 1 0.935 bmse000369 1 23 1 0.919 bmse000369 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 bmse000369 _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 bmse000369 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 bmse000369 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000369 2 2 bmse000369 2 3 bmse000369 2 4 bmse000369 2 5 bmse000369 2 6 bmse000369 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 1 137.758 s bmse000369 2 2 1 127.859 s bmse000369 2 3 1 64.12 s bmse000369 2 4 1 32.181 s bmse000369 2 5 1 22.873 s bmse000369 2 6 1 16.302 s bmse000369 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 1 137.758 1 1 1 C3 bmse000369 2 2 1 127.859 1 1 1 C4 bmse000369 2 3 1 64.12 1 1 1 C6 bmse000369 2 4 1 32.181 1 1 1 C5 bmse000369 2 5 1 22.873 1 1 1 C2 bmse000369 2 6 1 16.302 1 1 1 C1 bmse000369 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000369 2 2 bmse000369 2 3 bmse000369 2 4 bmse000369 2 5 bmse000369 2 6 bmse000369 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 72.686 Height bmse000369 2 2 84.075 Height bmse000369 2 3 111.882 Height bmse000369 2 4 94.602 Height bmse000369 2 5 57.797 Height bmse000369 2 6 45.868 Height bmse000369 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 1 137.771 bmse000369 2 2 1 127.874 bmse000369 2 3 1 64.143 bmse000369 2 4 1 32.206 bmse000369 2 5 1 22.901 bmse000369 2 6 1 16.332 bmse000369 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 bmse000369 _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 bmse000369 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 bmse000369 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000369 3 2 bmse000369 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 1 137.752 s bmse000369 3 2 1 127.85 s bmse000369 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 1 137.752 1 1 1 C3 bmse000369 3 2 1 127.85 1 1 1 C4 bmse000369 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 bmse000369 _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 bmse000369 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 bmse000369 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000369 4 2 bmse000369 4 3 bmse000369 4 4 bmse000369 4 5 bmse000369 4 6 bmse000369 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 1 137.752 positive s bmse000369 4 2 1 127.85 positive s bmse000369 4 3 1 64.115 negative s bmse000369 4 4 1 32.174 negative s bmse000369 4 5 1 22.869 negative s bmse000369 4 6 1 16.305 positive s bmse000369 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 1 137.752 1 1 1 C3 bmse000369 4 2 1 127.85 1 1 1 C4 bmse000369 4 3 1 64.115 1 1 1 C6 bmse000369 4 4 1 32.174 1 1 1 C5 bmse000369 4 5 1 22.869 1 1 1 C2 bmse000369 4 6 1 16.305 1 1 1 C1 bmse000369 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 bmse000369 _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 bmse000369 5 2 C 13 'Full C' 22434.0998317442 bmse000369 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 bmse000369 5 3 $software_3 bmse000369 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000369 5 2 bmse000369 5 3 bmse000369 5 4 bmse000369 5 5 bmse000369 5 6 bmse000369 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 5.611 bmse000369 5 1 2 137.433 bmse000369 5 2 1 5.407 bmse000369 5 2 2 127.369 bmse000369 5 3 1 3.621 bmse000369 5 3 2 63.843 bmse000369 5 4 1 2.32 bmse000369 5 4 2 31.78 bmse000369 5 5 1 2.078 bmse000369 5 5 2 22.71 bmse000369 5 6 1 0.955 bmse000369 5 6 2 15.794 bmse000369 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 5.611 1 1 1 H13 ? bmse000369 5 1 2 137.433 1 1 1 C3 'Long range coupling with peak(s) to c 4' bmse000369 5 2 1 5.407 1 1 1 H14 ? bmse000369 5 2 2 127.369 1 1 1 C4 ? bmse000369 5 3 1 3.621 1 1 1 H17 ? bmse000369 5 3 1 3.621 1 1 1 H18 ? bmse000369 5 3 2 63.843 1 1 1 C6 ? bmse000369 5 4 1 2.32 1 1 1 H15 ? bmse000369 5 4 1 2.32 1 1 1 H16 ? bmse000369 5 4 2 31.78 1 1 1 C5 'Long range coupling with peak(s) to c6' bmse000369 5 5 1 2.078 1 1 1 H11 ? bmse000369 5 5 1 2.078 1 1 1 H12 ? bmse000369 5 5 2 22.71 1 1 1 C2 ? bmse000369 5 6 1 0.955 1 1 1 H10 ? bmse000369 5 6 1 0.955 1 1 1 H9 ? bmse000369 5 6 1 0.955 1 1 1 H8 ? bmse000369 5 6 2 15.794 1 1 1 C1 'Long range coupling with peak(s) to c3' bmse000369 5 stop_ save_