data_bmse000495 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000495 _Entry.Title Fenchol _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/BMSE000495 _Entry.BMRB_internal_directory_name fenchol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000495 2 Mark Anderson E. bmse000495 3 John Markley L. bmse000495 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 bmse000495 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000495 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000495 '1H chemical shifts' 17 bmse000495 '1H chemical shifts' 17 bmse000495 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-05-07 2008-05-07 original BMRB 'Original spectra from MMC' bmse000495 2 . . 2008-07-09 2008-05-07 update BMRB 'fixed misplaced 2D coordinates' bmse000495 3 . . 2008-08-19 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000495 4 . . 2008-10-21 2008-05-07 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000495 5 . . 2008-10-21 2008-05-07 update BMRB 'Added assembly and entity information' bmse000495 6 . . 2008-10-28 2008-05-07 update BMRB 'added image and structure file paths' bmse000495 7 . . 2008-11-03 2008-05-07 update BMRB 'Altered tag names due to dictionary update' bmse000495 8 . . 2009-06-05 2008-05-07 update Author 'Updated data with new 13C reference' bmse000495 9 . . 2009-06-18 2008-05-07 update Author 'removed previous assignments,' bmse000495 10 . . 2009-06-18 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000495 11 . . 2009-07-20 2008-05-07 update BMRB 'Updated the InChI string to match PubChem' bmse000495 12 . . 2010-02-18 2008-05-07 update Author 'updated peak lists and data because of new referencing' bmse000495 13 . . 2010-11-11 2008-05-07 update BMRB 'Reset sweep widths to those found in parameter files' bmse000495 14 . . 2011-03-04 2008-05-07 update BMRB 'Fixed peak list ID issue' bmse000495 15 . . 2011-04-04 2008-05-07 update BMRB 'Added Provenance tag to chem_comp' bmse000495 16 . . 2011-04-11 2008-05-07 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000495 17 . . 2011-09-09 2008-05-07 update BMRB 'Brought up to date with latest Dictionary' bmse000495 18 . . 2011-09-21 2008-05-07 update BMRB 'Standardized Experiment_file data paths' bmse000495 19 . . 2011-09-21 2008-05-07 update BMRB 'Added base dir to data file path' bmse000495 20 . . 2011-12-14 2008-05-07 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000495 21 . . 2012-09-13 2008-05-07 update BMRB 'Added PubChem SID 85165278 to database loop' bmse000495 22 . . 2012-10-17 2008-05-07 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000495 23 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000495 24 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000495 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000495 _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. bmse000495 1 2 T. Barrett T. ? bmse000495 1 3 D. Benson D. A. bmse000495 1 4 S. Bryant S. H. bmse000495 1 5 K. Canese K. ? bmse000495 1 6 V. Chetvenin V. ? bmse000495 1 7 D. Church D. M. bmse000495 1 8 M. DiCuccio M. ? bmse000495 1 9 R. Edgar R. ? bmse000495 1 10 S. Federhen S. ? bmse000495 1 11 L. Geer L. Y. bmse000495 1 12 W. Helmberg W. ? bmse000495 1 13 Y. Kapustin Y. ? bmse000495 1 14 D. Kenton D. L. bmse000495 1 15 O. Khovayko O. ? bmse000495 1 16 D. Lipman D. J. bmse000495 1 17 T. Madden T. L. bmse000495 1 18 D. Maglott D. R. bmse000495 1 19 J. Ostell J. ? bmse000495 1 20 K. Pruitt K. D. bmse000495 1 21 G. Schuler G. D. bmse000495 1 22 L. Schriml L. M. bmse000495 1 23 E. Sequeira E. ? bmse000495 1 24 S. Sherry S. T. bmse000495 1 25 K. Sirotkin K. ? bmse000495 1 26 A. Souvorov A. ? bmse000495 1 27 G. Starchenko G. ? bmse000495 1 28 T. Suzek T. O. bmse000495 1 29 R. Tatusov R. ? bmse000495 1 30 T. Tatusova T. A. bmse000495 1 31 L. Bagner L. ? bmse000495 1 32 E. Yaschenko E. ? bmse000495 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000495 _Assembly.ID 1 _Assembly.Name Fenchol _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 Fenchol 1 $Fenchol yes native no no bmse000495 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Fenchol _Entity.Sf_category entity _Entity.Sf_framecode Fenchol _Entity.Entry_ID bmse000495 _Entity.ID 1 _Entity.Name Fenchol _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 bmse000495 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 bmse000495 _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 $Fenchol n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000495 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 bmse000495 _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 $Fenchol 'chemical synthesis' bmse000495 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 bmse000495 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Fenchol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000495 _Chem_comp.InChI_code InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/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 bmse000495.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000495.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 (1R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol synonym bmse000495 1 ()-Fenchol synonym bmse000495 1 'Fenchyl alcohol' synonym bmse000495 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/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1 ; INCHI na na bmse000495 1 InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1 INCHI ALATIS 3.003 bmse000495 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,4S,6R)-1,5,5-trimethylbicyclo[2.2.1]heptan-6-ol PUBCHEM_IUPAC_NAME bmse000495 1 (1R,2R,4S)-1,3,3-trimethylnorbornan-2-ol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000495 1 (1R,2R,4S)-1,3,3-trimethylnorbornan-2-ol PUBCHEM_IUPAC_OPENEYE_NAME bmse000495 1 (1R,2R,4S)-1,3,3-trimethyl-2-norbornanol PUBCHEM_IUPAC_CAS_NAME bmse000495 1 (1R,4S,6R)-1,5,5-trimethylbicyclo[2.2.1]heptan-6-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000495 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1(C2CCC(C2)(C1O)C)C bmse000495 1 isomeric CC1([C@H]2CC[C@](C2)([C@H]1O)C)C bmse000495 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 2.1605 0.1174 1 bmse000495 1 C10 C 5.6173 0.9584 2 bmse000495 1 C7 C 5.3584 -0.0075 3 bmse000495 1 C9 C 3.6264 -1.0075 4 bmse000495 1 C8 C 3.1264 -0.1415 5 bmse000495 1 C6 C 4.8806 1.9411 6 bmse000495 1 C5 C 7.4492 0.1996 7 bmse000495 1 C4 C 7.1904 -0.7663 8 bmse000495 1 C3 C 5.8761 1.9244 9 bmse000495 1 C1 C 3.9848 -1.9411 10 bmse000495 1 C2 C 2.8492 -1.6368 11 bmse000495 1 H27 H 5.1514 -0.7802 12 bmse000495 1 H28 H 3.0787 0.4767 13 bmse000495 1 H25 H 4.2675 2.0330 14 bmse000495 1 H26 H 5.1985 2.4734 15 bmse000495 1 H23 H 7.6613 0.7822 16 bmse000495 1 H24 H 8.0405 0.0132 17 bmse000495 1 H21 H 6.9783 -1.3489 18 bmse000495 1 H22 H 7.7817 -0.9527 19 bmse000495 1 H18 H 6.4750 1.7639 20 bmse000495 1 H19 H 6.0366 2.5232 21 bmse000495 1 H20 H 5.2772 2.0848 22 bmse000495 1 H12 H 4.5636 -1.7189 23 bmse000495 1 H13 H 4.2069 -2.5199 24 bmse000495 1 H14 H 3.4059 -2.1632 25 bmse000495 1 H17 H 3.2394 -2.1186 26 bmse000495 1 H15 H 2.3674 -2.0270 27 bmse000495 1 H16 H 2.4591 -1.1550 28 bmse000495 1 H29 H 2.0000 0.7162 29 bmse000495 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 bmse000495 1 C10 C2 BMRB bmse000495 1 C7 C3 BMRB bmse000495 1 C9 C4 BMRB bmse000495 1 C8 C5 BMRB bmse000495 1 C6 C6 BMRB bmse000495 1 C5 C7 BMRB bmse000495 1 C4 C8 BMRB bmse000495 1 C3 C9 BMRB bmse000495 1 C1 C10 BMRB bmse000495 1 C2 C11 BMRB bmse000495 1 H27 H12 BMRB bmse000495 1 H28 H13 BMRB bmse000495 1 H25 H14 BMRB bmse000495 1 H26 H15 BMRB bmse000495 1 H23 H16 BMRB bmse000495 1 H24 H17 BMRB bmse000495 1 H21 H18 BMRB bmse000495 1 H22 H19 BMRB bmse000495 1 H18 H20 BMRB bmse000495 1 H19 H21 BMRB bmse000495 1 H20 H22 BMRB bmse000495 1 H12 H23 BMRB bmse000495 1 H13 H24 BMRB bmse000495 1 H14 H25 BMRB bmse000495 1 H17 H26 BMRB bmse000495 1 H15 H27 BMRB bmse000495 1 H16 H28 BMRB bmse000495 1 H29 H29 BMRB bmse000495 1 O11 O11 ALATIS bmse000495 1 C10 C10 ALATIS bmse000495 1 C7 C7 ALATIS bmse000495 1 C9 C9 ALATIS bmse000495 1 C8 C8 ALATIS bmse000495 1 C6 C6 ALATIS bmse000495 1 C5 C5 ALATIS bmse000495 1 C4 C4 ALATIS bmse000495 1 C3 C3 ALATIS bmse000495 1 C1 C1 ALATIS bmse000495 1 C2 C2 ALATIS bmse000495 1 H27 H27 ALATIS bmse000495 1 H28 H28 ALATIS bmse000495 1 H25 H25 ALATIS bmse000495 1 H26 H26 ALATIS bmse000495 1 H23 H23 ALATIS bmse000495 1 H24 H24 ALATIS bmse000495 1 H21 H21 ALATIS bmse000495 1 H22 H22 ALATIS bmse000495 1 H18 H18 ALATIS bmse000495 1 H19 H19 ALATIS bmse000495 1 H20 H20 ALATIS bmse000495 1 H12 H12 ALATIS bmse000495 1 H13 H13 ALATIS bmse000495 1 H14 H14 ALATIS bmse000495 1 H17 H17 ALATIS bmse000495 1 H15 H15 ALATIS bmse000495 1 H16 H16 ALATIS bmse000495 1 H29 H29 ALATIS bmse000495 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 C8 O11 bmse000495 1 2 covalent SING O11 H29 bmse000495 1 3 covalent SING C10 C8 bmse000495 1 4 covalent SING C10 C6 bmse000495 1 5 covalent SING C10 C5 bmse000495 1 6 covalent SING C10 C3 bmse000495 1 7 covalent SING C7 C9 bmse000495 1 8 covalent SING C7 C6 bmse000495 1 9 covalent SING C7 C4 bmse000495 1 10 covalent SING C7 H27 bmse000495 1 11 covalent SING C9 C8 bmse000495 1 12 covalent SING C9 C1 bmse000495 1 13 covalent SING C9 C2 bmse000495 1 14 covalent SING C8 H28 bmse000495 1 15 covalent SING C6 H25 bmse000495 1 16 covalent SING C6 H26 bmse000495 1 17 covalent SING C5 C4 bmse000495 1 18 covalent SING C5 H23 bmse000495 1 19 covalent SING C5 H24 bmse000495 1 20 covalent SING C4 H21 bmse000495 1 21 covalent SING C4 H22 bmse000495 1 22 covalent SING C3 H18 bmse000495 1 23 covalent SING C3 H19 bmse000495 1 24 covalent SING C3 H20 bmse000495 1 25 covalent SING C1 H12 bmse000495 1 26 covalent SING C1 H13 bmse000495 1 27 covalent SING C1 H14 bmse000495 1 28 covalent SING C2 H17 bmse000495 1 29 covalent SING C2 H15 bmse000495 1 30 covalent SING C2 H16 bmse000495 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 85165278 sid Fenchol 'matching entry' bmse000495 1 no PubChem 6997371 cid Fenchol 'matching entry' bmse000495 1 no PubChem 43599230 sid Fenchol 'matching entry' bmse000495 1 no PubChem 15983154 sid Fenchol 'matching entry' bmse000495 1 no PubChem 12055943 sid Fenchol 'matching entry' bmse000495 1 no PubChem 24869922 sid Fenchol 'matching entry' bmse000495 1 no Sigma-Aldrich 46198_FLUKA ? Fenchol 'matching entry' bmse000495 1 no ZINC ZINC00968128 ? Fenchol 'matching entry' bmse000495 1 no ChemSpider 5365080 ? Fenchol 'matching entry' bmse000495 1 no 'Thomson Pharma' 01396144 ? Fenchol 'matching entry' bmse000495 1 yes MMCD cq_01466 ? Fenchol 'matching entry' bmse000495 1 yes MDL MFCD00003760 ? Fenchol 'matching entry' bmse000495 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 bmse000495 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000495 _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 Fenchol 'natural abundance' 1 $Fenchol Solute Saturated 1 Sigma Fenchol n/a bmse000495 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000495 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000495 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 bmse000495 _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 bmse000495 1 temperature 298 K bmse000495 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000495 _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' bmse000495 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000495 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000495 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000495 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000495 2 Processing bmse000495 2 'Data analysis' bmse000495 2 'Peak picking' bmse000495 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000495 _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' bmse000495 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000495 3 'Peak picking' bmse000495 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000495 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000495 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000495 4 'Peak picking' bmse000495 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 bmse000495 _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 bmse000495 _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 bmse000495 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000495 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000495 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000495 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000495 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000495 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000495 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000495 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' bmse000495 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000495 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000495 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000495 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000495 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000495 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000495 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000495 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000495 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000495 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000495 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000495 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000495 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000495 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000495 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000495 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 bmse000495 _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 bmse000495 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000495 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 bmse000495 _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 bmse000495 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000495 1 3 '1D 13C' 1 $sample_1 bmse000495 1 4 '1D DEPT90' 1 $sample_1 bmse000495 1 5 '1D DEPT135' 1 $sample_1 bmse000495 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000495 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000495 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000495 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 bmse000495 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 C10 C 13 49.546 4 C2 bmse000495 1 2 1 1 1 C7 C 13 48.307 1 C3 bmse000495 1 3 1 1 1 C9 C 13 39.468 4 C4 bmse000495 1 4 1 1 1 C8 C 13 85.488 1 C5 bmse000495 1 5 1 1 1 C6 C 13 41.364 4 C6 bmse000495 1 6 1 1 1 C5 C 13 26.479 4 C7 bmse000495 1 7 1 1 1 C4 C 13 25.486 4 C8 bmse000495 1 8 1 1 1 C3 C 13 31.107 4 C9 bmse000495 1 9 1 1 1 C1 C 13 20.556 4 C10 bmse000495 1 10 1 1 1 C2 C 13 19.855 4 C11 bmse000495 1 11 1 1 1 H27 H 1 1.617 4 H12 bmse000495 1 12 1 1 1 H28 H 1 3.252 1 H13 bmse000495 1 13 1 1 1 H25 H 1 1.617 4 H14 bmse000495 1 14 1 1 1 H26 H 1 1.408 4 H15 bmse000495 1 15 1 1 1 H23 H 1 1.321 4 H16 bmse000495 1 16 1 1 1 H24 H 1 1.126 4 H17 bmse000495 1 17 1 1 1 H21 H 1 1.107 4 H18 bmse000495 1 18 1 1 1 H22 H 1 1.031 4 H19 bmse000495 1 19 1 1 1 H18 H 1 1.079 4 H20 bmse000495 1 20 1 1 1 H19 H 1 0.981 4 H21 bmse000495 1 21 1 1 1 H20 H 1 0.853 4 H22 bmse000495 1 22 1 1 1 H12 H 1 1.079 4 H23 bmse000495 1 23 1 1 1 H13 H 1 0.981 4 H24 bmse000495 1 24 1 1 1 H14 H 1 0.853 4 H25 bmse000495 1 25 1 1 1 H17 H 1 1.079 4 H26 bmse000495 1 26 1 1 1 H15 H 1 0.981 4 H27 bmse000495 1 27 1 1 1 H16 H 1 0.853 4 H28 bmse000495 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 1 bmse000495 1 1 3 bmse000495 1 2 5 bmse000495 1 2 6 bmse000495 1 2 7 bmse000495 1 3 8 bmse000495 1 3 9 bmse000495 1 3 10 bmse000495 1 4 13 bmse000495 1 4 14 bmse000495 1 4 15 bmse000495 1 4 16 bmse000495 1 4 17 bmse000495 1 4 18 bmse000495 1 5 19 bmse000495 1 5 20 bmse000495 1 5 21 bmse000495 1 5 22 bmse000495 1 5 23 bmse000495 1 5 24 bmse000495 1 5 25 bmse000495 1 5 26 bmse000495 1 5 27 bmse000495 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 bmse000495 _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 bmse000495 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 bmse000495 1 4 $software_4 bmse000495 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000495 1 2 bmse000495 1 3 bmse000495 1 4 bmse000495 1 5 bmse000495 1 6 bmse000495 1 7 bmse000495 1 8 bmse000495 1 9 bmse000495 1 10 bmse000495 1 11 bmse000495 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 bmse000495 1 2 3 integration bmse000495 1 3 2 integration bmse000495 1 4 1 integration bmse000495 1 5 0.5 integration bmse000495 1 6 0.5 integration bmse000495 1 7 3 integration bmse000495 1 8 0.5 integration bmse000495 1 9 0.5 integration bmse000495 1 10 3 integration bmse000495 1 11 3 integration bmse000495 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 3.262 s bmse000495 1 2 1 1.627 m bmse000495 1 3 1 1.418 m bmse000495 1 4 1 1.331 s bmse000495 1 5 1 1.136 d bmse000495 1 6 1 1.117 d bmse000495 1 7 1 1.089 s bmse000495 1 8 1 1.041 m bmse000495 1 9 1 1.019 m bmse000495 1 10 1 0.991 s bmse000495 1 11 1 0.863 s bmse000495 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 3.262 1 1 1 H28 bmse000495 1 2 1 1.627 1 1 1 H27 bmse000495 1 2 1 1.627 1 1 1 H25 bmse000495 1 2 1 1.627 1 1 1 H26 bmse000495 1 2 1 1.627 1 1 1 H23 bmse000495 1 2 1 1.627 1 1 1 H24 bmse000495 1 2 1 1.627 1 1 1 H21 bmse000495 1 2 1 1.627 1 1 1 H22 bmse000495 1 3 1 1.418 1 1 1 H25 bmse000495 1 3 1 1.418 1 1 1 H26 bmse000495 1 3 1 1.418 1 1 1 H23 bmse000495 1 3 1 1.418 1 1 1 H24 bmse000495 1 3 1 1.418 1 1 1 H21 bmse000495 1 3 1 1.418 1 1 1 H22 bmse000495 1 4 1 1.331 1 1 1 H25 bmse000495 1 4 1 1.331 1 1 1 H26 bmse000495 1 4 1 1.331 1 1 1 H23 bmse000495 1 4 1 1.331 1 1 1 H24 bmse000495 1 4 1 1.331 1 1 1 H21 bmse000495 1 4 1 1.331 1 1 1 H22 bmse000495 1 5 1 1.136 1 1 1 H25 bmse000495 1 5 1 1.136 1 1 1 H26 bmse000495 1 5 1 1.136 1 1 1 H23 bmse000495 1 5 1 1.136 1 1 1 H24 bmse000495 1 5 1 1.136 1 1 1 H21 bmse000495 1 5 1 1.136 1 1 1 H22 bmse000495 1 6 1 1.117 1 1 1 H25 bmse000495 1 6 1 1.117 1 1 1 H26 bmse000495 1 6 1 1.117 1 1 1 H23 bmse000495 1 6 1 1.117 1 1 1 H24 bmse000495 1 6 1 1.117 1 1 1 H21 bmse000495 1 6 1 1.117 1 1 1 H22 bmse000495 1 7 1 1.089 1 1 1 H18 bmse000495 1 7 1 1.089 1 1 1 H19 bmse000495 1 7 1 1.089 1 1 1 H20 bmse000495 1 7 1 1.089 1 1 1 H12 bmse000495 1 7 1 1.089 1 1 1 H13 bmse000495 1 7 1 1.089 1 1 1 H14 bmse000495 1 7 1 1.089 1 1 1 H17 bmse000495 1 7 1 1.089 1 1 1 H15 bmse000495 1 7 1 1.089 1 1 1 H16 bmse000495 1 8 1 1.041 1 1 1 H25 bmse000495 1 8 1 1.041 1 1 1 H26 bmse000495 1 8 1 1.041 1 1 1 H23 bmse000495 1 8 1 1.041 1 1 1 H24 bmse000495 1 8 1 1.041 1 1 1 H21 bmse000495 1 8 1 1.041 1 1 1 H22 bmse000495 1 9 1 1.019 1 1 1 H25 bmse000495 1 9 1 1.019 1 1 1 H26 bmse000495 1 9 1 1.019 1 1 1 H23 bmse000495 1 9 1 1.019 1 1 1 H24 bmse000495 1 9 1 1.019 1 1 1 H21 bmse000495 1 9 1 1.019 1 1 1 H22 bmse000495 1 10 1 0.991 1 1 1 H18 bmse000495 1 10 1 0.991 1 1 1 H19 bmse000495 1 10 1 0.991 1 1 1 H20 bmse000495 1 10 1 0.991 1 1 1 H12 bmse000495 1 10 1 0.991 1 1 1 H13 bmse000495 1 10 1 0.991 1 1 1 H14 bmse000495 1 10 1 0.991 1 1 1 H17 bmse000495 1 10 1 0.991 1 1 1 H15 bmse000495 1 10 1 0.991 1 1 1 H16 bmse000495 1 11 1 0.863 1 1 1 H18 bmse000495 1 11 1 0.863 1 1 1 H19 bmse000495 1 11 1 0.863 1 1 1 H20 bmse000495 1 11 1 0.863 1 1 1 H12 bmse000495 1 11 1 0.863 1 1 1 H13 bmse000495 1 11 1 0.863 1 1 1 H14 bmse000495 1 11 1 0.863 1 1 1 H17 bmse000495 1 11 1 0.863 1 1 1 H15 bmse000495 1 11 1 0.863 1 1 1 H16 bmse000495 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000495 1 2 bmse000495 1 3 bmse000495 1 4 bmse000495 1 5 bmse000495 1 6 bmse000495 1 7 bmse000495 1 8 bmse000495 1 9 bmse000495 1 10 bmse000495 1 11 bmse000495 1 12 bmse000495 1 13 bmse000495 1 14 bmse000495 1 15 bmse000495 1 16 bmse000495 1 17 bmse000495 1 18 bmse000495 1 19 bmse000495 1 20 bmse000495 1 21 bmse000495 1 22 bmse000495 1 23 bmse000495 1 24 bmse000495 1 25 bmse000495 1 26 bmse000495 1 27 bmse000495 1 28 bmse000495 1 29 bmse000495 1 30 bmse000495 1 31 bmse000495 1 32 bmse000495 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 12.562 Height bmse000495 1 2 9.038 Height bmse000495 1 3 9.613 Height bmse000495 1 4 6.742 Height bmse000495 1 5 5.569 Height bmse000495 1 6 8.504 Height bmse000495 1 7 9.699 Height bmse000495 1 8 4.130 Height bmse000495 1 9 5.557 Height bmse000495 1 10 4.482 Height bmse000495 1 11 4.378 Height bmse000495 1 12 2.750 Height bmse000495 1 13 2.506 Height bmse000495 1 14 6.627 Height bmse000495 1 15 9.078 Height bmse000495 1 16 4.261 Height bmse000495 1 17 3.124 Height bmse000495 1 18 3.983 Height bmse000495 1 19 6.756 Height bmse000495 1 20 4.694 Height bmse000495 1 21 3.314 Height bmse000495 1 22 4.457 Height bmse000495 1 23 9.265 Height bmse000495 1 24 10.665 Height bmse000495 1 25 10.020 Height bmse000495 1 26 96.806 Height bmse000495 1 27 5.262 Height bmse000495 1 28 5.763 Height bmse000495 1 29 9.134 Height bmse000495 1 30 101.124 Height bmse000495 1 31 4.542 Height bmse000495 1 32 92.691 Height bmse000495 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 3.262 bmse000495 1 2 1 1.688 bmse000495 1 3 1 1.681 bmse000495 1 4 1 1.653 bmse000495 1 5 1 1.648 bmse000495 1 6 1 1.630 bmse000495 1 7 1 1.626 bmse000495 1 8 1 1.612 bmse000495 1 9 1 1.599 bmse000495 1 10 1 1.592 bmse000495 1 11 1 1.588 bmse000495 1 12 1 1.574 bmse000495 1 13 1 1.570 bmse000495 1 14 1 1.470 bmse000495 1 15 1 1.446 bmse000495 1 16 1 1.437 bmse000495 1 17 1 1.425 bmse000495 1 18 1 1.419 bmse000495 1 19 1 1.409 bmse000495 1 20 1 1.402 bmse000495 1 21 1 1.397 bmse000495 1 22 1 1.388 bmse000495 1 23 1 1.331 bmse000495 1 24 1 1.138 bmse000495 1 25 1 1.118 bmse000495 1 26 1 1.088 bmse000495 1 27 1 1.071 bmse000495 1 28 1 1.041 bmse000495 1 29 1 1.018 bmse000495 1 30 1 0.991 bmse000495 1 31 1 0.965 bmse000495 1 32 1 0.862 bmse000495 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 bmse000495 _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 bmse000495 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 bmse000495 2 4 $software_4 bmse000495 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000495 2 2 bmse000495 2 3 bmse000495 2 4 bmse000495 2 5 bmse000495 2 6 bmse000495 2 7 bmse000495 2 8 bmse000495 2 9 bmse000495 2 10 bmse000495 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 85.107 bmse000495 2 2 1 49.165 bmse000495 2 3 1 47.926 bmse000495 2 4 1 40.983 bmse000495 2 5 1 39.087 bmse000495 2 6 1 30.726 bmse000495 2 7 1 26.098 bmse000495 2 8 1 25.105 bmse000495 2 9 1 20.175 bmse000495 2 10 1 19.474 bmse000495 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 85.107 1 1 1 C8 bmse000495 2 2 1 49.165 1 1 1 C9 bmse000495 2 2 1 49.165 1 1 1 C10 bmse000495 2 3 1 47.926 1 1 1 C7 bmse000495 2 4 1 40.983 1 1 1 C6 bmse000495 2 4 1 40.983 1 1 1 C5 bmse000495 2 4 1 40.983 1 1 1 C4 bmse000495 2 5 1 39.087 1 1 1 C10 bmse000495 2 5 1 39.087 1 1 1 C9 bmse000495 2 6 1 30.726 1 1 1 C3 bmse000495 2 6 1 30.726 1 1 1 C1 bmse000495 2 6 1 30.726 1 1 1 C2 bmse000495 2 7 1 26.098 1 1 1 C6 bmse000495 2 7 1 26.098 1 1 1 C5 bmse000495 2 7 1 26.098 1 1 1 C4 bmse000495 2 8 1 25.105 1 1 1 C6 bmse000495 2 8 1 25.105 1 1 1 C5 bmse000495 2 8 1 25.105 1 1 1 C4 bmse000495 2 9 1 20.175 1 1 1 C3 bmse000495 2 9 1 20.175 1 1 1 C1 bmse000495 2 9 1 20.175 1 1 1 C2 bmse000495 2 10 1 19.474 1 1 1 C3 bmse000495 2 10 1 19.474 1 1 1 C1 bmse000495 2 10 1 19.474 1 1 1 C2 bmse000495 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000495 2 2 bmse000495 2 3 bmse000495 2 4 bmse000495 2 5 bmse000495 2 6 bmse000495 2 7 bmse000495 2 8 bmse000495 2 9 bmse000495 2 10 bmse000495 2 11 bmse000495 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 46.108 Height bmse000495 2 2 17.436 Height bmse000495 2 3 65.249 Height bmse000495 2 4 59.224 Height bmse000495 2 5 19.704 Height bmse000495 2 6 43.965 Height bmse000495 2 7 46.672 Height bmse000495 2 8 45.311 Height bmse000495 2 9 42.404 Height bmse000495 2 10 45.473 Height bmse000495 2 11 46.828 Height bmse000495 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 85.127 bmse000495 2 2 1 49.184 bmse000495 2 3 1 47.942 bmse000495 2 4 1 41.003 bmse000495 2 5 1 39.108 bmse000495 2 6 1 30.746 bmse000495 2 7 1 26.116 bmse000495 2 8 1 25.125 bmse000495 2 9 1 20.206 bmse000495 2 10 1 20.189 bmse000495 2 11 1 19.487 bmse000495 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 bmse000495 _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 bmse000495 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 bmse000495 3 4 $software_4 bmse000495 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000495 3 2 bmse000495 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 85.115 bmse000495 3 2 1 47.924 bmse000495 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 85.115 1 1 1 C8 bmse000495 3 2 1 47.924 1 1 1 C7 bmse000495 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 bmse000495 _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 bmse000495 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 bmse000495 4 4 $software_4 bmse000495 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000495 4 2 bmse000495 4 3 bmse000495 4 4 bmse000495 4 5 bmse000495 4 6 bmse000495 4 7 bmse000495 4 8 bmse000495 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 85.115 positive bmse000495 4 2 1 47.924 positive bmse000495 4 3 1 40.987 negative bmse000495 4 4 1 30.727 positive bmse000495 4 5 1 26.102 negative bmse000495 4 6 1 25.104 negative bmse000495 4 7 1 20.185 positive bmse000495 4 8 1 19.482 positive bmse000495 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 85.115 1 1 1 C8 bmse000495 4 2 1 47.924 1 1 1 C7 bmse000495 4 3 1 40.987 1 1 1 C6 bmse000495 4 3 1 40.987 1 1 1 C5 bmse000495 4 3 1 40.987 1 1 1 C4 bmse000495 4 4 1 30.727 1 1 1 C3 bmse000495 4 4 1 30.727 1 1 1 C1 bmse000495 4 4 1 30.727 1 1 1 C2 bmse000495 4 5 1 26.102 1 1 1 C6 bmse000495 4 5 1 26.102 1 1 1 C5 bmse000495 4 5 1 26.102 1 1 1 C4 bmse000495 4 6 1 25.104 1 1 1 C6 bmse000495 4 6 1 25.104 1 1 1 C5 bmse000495 4 6 1 25.104 1 1 1 C4 bmse000495 4 7 1 20.185 1 1 1 C3 bmse000495 4 7 1 20.185 1 1 1 C1 bmse000495 4 7 1 20.185 1 1 1 C2 bmse000495 4 8 1 19.482 1 1 1 C3 bmse000495 4 8 1 19.482 1 1 1 C1 bmse000495 4 8 1 19.482 1 1 1 C2 bmse000495 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 bmse000495 _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 bmse000495 5 2 C 13 'Full C' 21367.5213675214 bmse000495 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 bmse000495 5 3 $software_3 bmse000495 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000495 5 2 bmse000495 5 3 bmse000495 5 4 bmse000495 5 5 bmse000495 5 6 bmse000495 5 7 bmse000495 5 8 bmse000495 5 9 bmse000495 5 10 bmse000495 5 11 bmse000495 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 3.250 bmse000495 5 1 2 85.041 bmse000495 5 2 1 1.673 bmse000495 5 2 2 47.852 bmse000495 5 3 1 1.450 bmse000495 5 3 2 41.204 bmse000495 5 4 1 1.117 bmse000495 5 4 2 41.197 bmse000495 5 5 1 0.981 bmse000495 5 5 2 30.622 bmse000495 5 6 1 1.642 bmse000495 5 6 2 26.000 bmse000495 5 7 1 1.413 bmse000495 5 7 2 25.941 bmse000495 5 8 1 1.592 bmse000495 5 8 2 25.250 bmse000495 5 9 1 1.009 bmse000495 5 9 2 25.243 bmse000495 5 10 1 0.853 bmse000495 5 10 2 20.259 bmse000495 5 11 1 1.079 bmse000495 5 11 2 19.428 bmse000495 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.250 1 1 1 H28 bmse000495 5 1 2 85.041 1 1 1 C8 bmse000495 5 2 1 1.673 1 1 1 H27 bmse000495 5 2 1 1.673 1 1 1 H25 bmse000495 5 2 1 1.673 1 1 1 H26 bmse000495 5 2 1 1.673 1 1 1 H23 bmse000495 5 2 1 1.673 1 1 1 H24 bmse000495 5 2 1 1.673 1 1 1 H21 bmse000495 5 2 1 1.673 1 1 1 H22 bmse000495 5 2 2 47.852 1 1 1 C7 bmse000495 5 3 1 1.450 1 1 1 H25 bmse000495 5 3 1 1.450 1 1 1 H26 bmse000495 5 3 1 1.450 1 1 1 H23 bmse000495 5 3 1 1.450 1 1 1 H24 bmse000495 5 3 1 1.450 1 1 1 H21 bmse000495 5 3 1 1.450 1 1 1 H22 bmse000495 5 3 2 41.204 1 1 1 C6 bmse000495 5 3 2 41.204 1 1 1 C5 bmse000495 5 3 2 41.204 1 1 1 C4 bmse000495 5 4 1 1.117 1 1 1 H25 bmse000495 5 4 1 1.117 1 1 1 H26 bmse000495 5 4 1 1.117 1 1 1 H23 bmse000495 5 4 1 1.117 1 1 1 H24 bmse000495 5 4 1 1.117 1 1 1 H21 bmse000495 5 4 1 1.117 1 1 1 H22 bmse000495 5 4 2 41.197 1 1 1 C6 bmse000495 5 4 2 41.197 1 1 1 C5 bmse000495 5 4 2 41.197 1 1 1 C4 bmse000495 5 5 1 0.981 1 1 1 H18 bmse000495 5 5 1 0.981 1 1 1 H19 bmse000495 5 5 1 0.981 1 1 1 H20 bmse000495 5 5 1 0.981 1 1 1 H12 bmse000495 5 5 1 0.981 1 1 1 H13 bmse000495 5 5 1 0.981 1 1 1 H14 bmse000495 5 5 1 0.981 1 1 1 H17 bmse000495 5 5 1 0.981 1 1 1 H15 bmse000495 5 5 1 0.981 1 1 1 H16 bmse000495 5 5 2 30.622 1 1 1 C3 bmse000495 5 5 2 30.622 1 1 1 C1 bmse000495 5 5 2 30.622 1 1 1 C2 bmse000495 5 6 1 1.642 1 1 1 H25 bmse000495 5 6 1 1.642 1 1 1 H26 bmse000495 5 6 1 1.642 1 1 1 H23 bmse000495 5 6 1 1.642 1 1 1 H24 bmse000495 5 6 1 1.642 1 1 1 H21 bmse000495 5 6 1 1.642 1 1 1 H22 bmse000495 5 6 2 26.000 1 1 1 C6 bmse000495 5 6 2 26.000 1 1 1 C5 bmse000495 5 6 2 26.000 1 1 1 C4 bmse000495 5 7 1 1.413 1 1 1 H25 bmse000495 5 7 1 1.413 1 1 1 H26 bmse000495 5 7 1 1.413 1 1 1 H23 bmse000495 5 7 1 1.413 1 1 1 H24 bmse000495 5 7 1 1.413 1 1 1 H21 bmse000495 5 7 1 1.413 1 1 1 H22 bmse000495 5 7 2 25.941 1 1 1 C6 bmse000495 5 7 2 25.941 1 1 1 C5 bmse000495 5 7 2 25.941 1 1 1 C4 bmse000495 5 8 1 1.592 1 1 1 H25 bmse000495 5 8 1 1.592 1 1 1 H26 bmse000495 5 8 1 1.592 1 1 1 H23 bmse000495 5 8 1 1.592 1 1 1 H24 bmse000495 5 8 1 1.592 1 1 1 H21 bmse000495 5 8 1 1.592 1 1 1 H22 bmse000495 5 8 2 25.250 1 1 1 C6 bmse000495 5 8 2 25.250 1 1 1 C5 bmse000495 5 8 2 25.250 1 1 1 C4 bmse000495 5 9 1 1.009 1 1 1 H25 bmse000495 5 9 1 1.009 1 1 1 H26 bmse000495 5 9 1 1.009 1 1 1 H23 bmse000495 5 9 1 1.009 1 1 1 H24 bmse000495 5 9 1 1.009 1 1 1 H21 bmse000495 5 9 1 1.009 1 1 1 H22 bmse000495 5 9 2 25.243 1 1 1 C6 bmse000495 5 9 2 25.243 1 1 1 C5 bmse000495 5 9 2 25.243 1 1 1 C4 bmse000495 5 10 1 0.853 1 1 1 H18 bmse000495 5 10 1 0.853 1 1 1 H19 bmse000495 5 10 1 0.853 1 1 1 H20 bmse000495 5 10 1 0.853 1 1 1 H12 bmse000495 5 10 1 0.853 1 1 1 H13 bmse000495 5 10 1 0.853 1 1 1 H14 bmse000495 5 10 1 0.853 1 1 1 H17 bmse000495 5 10 1 0.853 1 1 1 H15 bmse000495 5 10 1 0.853 1 1 1 H16 bmse000495 5 10 2 20.259 1 1 1 C3 bmse000495 5 10 2 20.259 1 1 1 C1 bmse000495 5 10 2 20.259 1 1 1 C2 bmse000495 5 11 1 1.079 1 1 1 H18 bmse000495 5 11 1 1.079 1 1 1 H19 bmse000495 5 11 1 1.079 1 1 1 H20 bmse000495 5 11 1 1.079 1 1 1 H12 bmse000495 5 11 1 1.079 1 1 1 H13 bmse000495 5 11 1 1.079 1 1 1 H14 bmse000495 5 11 1 1.079 1 1 1 H17 bmse000495 5 11 1 1.079 1 1 1 H15 bmse000495 5 11 1 1.079 1 1 1 H16 bmse000495 5 11 2 19.428 1 1 1 C3 bmse000495 5 11 2 19.428 1 1 1 C1 bmse000495 5 11 2 19.428 1 1 1 C2 bmse000495 5 stop_ save_