data_bmse000561 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000561 _Entry.Title pinocarveol _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 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000561 _Entry.BMRB_internal_directory_name pinocarveol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000561 2 Mark Anderson E. bmse000561 3 John Markley L. bmse000561 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 bmse000561 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000561 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000561 '1H chemical shifts' 15 bmse000561 '1H chemical shifts' 15 bmse000561 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 . . 2008-12-11 2008-12-11 original BMRB 'Original spectra from MMC' bmse000561 2 . . 2009-03-17 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000561 3 . . 2009-06-03 2008-12-11 update Author 'Updated data with new 13C reference' bmse000561 4 . . 2009-06-04 2008-12-11 update Author 'Updated data with new 13C reference' bmse000561 5 . . 2009-06-18 2008-12-11 update Author 'removed previous assignments,' bmse000561 6 . . 2009-06-18 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000561 7 . . 2009-07-20 2008-12-11 update BMRB 'Updated the InChI string to match PubChem' bmse000561 8 . . 2010-03-08 2008-12-11 update Author 'updated peak lists and data because of new referencing' bmse000561 9 . . 2010-11-12 2008-12-11 update BMRB 'Reset sweep widths to those found in parameter files' bmse000561 10 . . 2010-11-12 2008-12-11 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000561 11 . . 2011-03-04 2008-12-11 update BMRB 'Fixed peak list ID issue' bmse000561 12 . . 2011-04-04 2008-12-11 update BMRB 'Added Provenance tag to chem_comp' bmse000561 13 . . 2011-04-11 2008-12-11 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000561 14 . . 2011-09-09 2008-12-11 update BMRB 'Brought up to date with latest Dictionary' bmse000561 15 . . 2011-10-14 2008-12-11 update BMRB 'Fixed erroneous data paths' bmse000561 16 . . 2011-12-14 2008-12-11 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000561 17 . . 2012-09-13 2008-12-11 update BMRB 'Added PubChem SID 85165341 to database loop' bmse000561 18 . . 2012-10-17 2008-12-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000561 19 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000561 20 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000561 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000561 _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. bmse000561 1 2 T. Barrett T. ? bmse000561 1 3 D. Benson D. A. bmse000561 1 4 S. Bryant S. H. bmse000561 1 5 K. Canese K. ? bmse000561 1 6 V. Chetvenin V. ? bmse000561 1 7 D. Church D. M. bmse000561 1 8 M. DiCuccio M. ? bmse000561 1 9 R. Edgar R. ? bmse000561 1 10 S. Federhen S. ? bmse000561 1 11 L. Geer L. Y. bmse000561 1 12 W. Helmberg W. ? bmse000561 1 13 Y. Kapustin Y. ? bmse000561 1 14 D. Kenton D. L. bmse000561 1 15 O. Khovayko O. ? bmse000561 1 16 D. Lipman D. J. bmse000561 1 17 T. Madden T. L. bmse000561 1 18 D. Maglott D. R. bmse000561 1 19 J. Ostell J. ? bmse000561 1 20 K. Pruitt K. D. bmse000561 1 21 G. Schuler G. D. bmse000561 1 22 L. Schriml L. M. bmse000561 1 23 E. Sequeira E. ? bmse000561 1 24 S. Sherry S. T. bmse000561 1 25 K. Sirotkin K. ? bmse000561 1 26 A. Souvorov A. ? bmse000561 1 27 G. Starchenko G. ? bmse000561 1 28 T. Suzek T. O. bmse000561 1 29 R. Tatusov R. ? bmse000561 1 30 T. Tatusova T. A. bmse000561 1 31 L. Bagner L. ? bmse000561 1 32 E. Yaschenko E. ? bmse000561 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000561 _Assembly.ID 1 _Assembly.Name pinocarveol _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 pinocarveol 1 $pinocarveol yes native no no bmse000561 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pinocarveol _Entity.Sf_category entity _Entity.Sf_framecode pinocarveol _Entity.Entry_ID bmse000561 _Entity.ID 1 _Entity.Name pinocarveol _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 bmse000561 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 bmse000561 _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 $pinocarveol n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000561 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 bmse000561 _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 $pinocarveol 'chemical synthesis' bmse000561 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 bmse000561 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name pinocarveol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000561 _Chem_comp.InChI_code InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 O' _Chem_comp.Formula_weight 152.23344 _Chem_comp.Formula_mono_iso_wt_nat 152.1201151357 _Chem_comp.Formula_mono_iso_wt_13C 162.1536635137 _Chem_comp.Formula_mono_iso_wt_15N 152.1201151357 _Chem_comp.Formula_mono_iso_wt_13C_15N 162.1536635137 _Chem_comp.Image_file_name bmse000561.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000561.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 pinocarveol synonym bmse000561 1 (1S,3R,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol synonym bmse000561 1 (1S,3R,5S)-2(10)-Pinen-3-ol synonym bmse000561 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7?,8?,9-/m1/s1 ; INCHI na na bmse000561 1 InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m0/s1 INCHI ALATIS 3.003 bmse000561 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 (3R)-7,7-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-ol PUBCHEM_IUPAC_NAME bmse000561 1 (3R)-6,6-dimethyl-2-methylene-norpinan-3-ol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000561 1 (3R)-6,6-dimethyl-2-methylene-norpinan-3-ol PUBCHEM_IUPAC_OPENEYE_NAME bmse000561 1 (3R)-6,6-dimethyl-2-methylene-3-norpinanol PUBCHEM_IUPAC_CAS_NAME bmse000561 1 (3R)-7,7-dimethyl-4-methylidene-bicyclo[3.1.1]heptan-3-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000561 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1(C2CC1C(=C)C(C2)O)C bmse000561 1 isomeric CC1(C2CC1C(=C)[C@@H](C2)O)C bmse000561 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 -1.2000 1 bmse000561 1 C10 C 7.6836 -0.1048 2 bmse000561 1 C7 C 6.1105 1.1023 3 bmse000561 1 C8 C 5.8517 0.1364 4 bmse000561 1 C4 C 5.3739 2.0849 5 bmse000561 1 C5 C 3.5075 0.2945 6 bmse000561 1 C6 C 4.3165 -1.1068 7 bmse000561 1 C9 C 3.4030 -0.7000 8 bmse000561 1 C2 C 8.1836 -0.9708 9 bmse000561 1 C3 C 8.5496 0.3952 10 bmse000561 1 C1 C 4.5244 -2.0849 11 bmse000561 1 H24 H 6.5513 1.5382 12 bmse000561 1 H25 H 6.0200 -0.4603 13 bmse000561 1 H20 H 5.6917 2.6173 14 bmse000561 1 H21 H 4.7607 2.1769 15 bmse000561 1 H22 H 3.4052 0.9060 16 bmse000561 1 H23 H 2.8878 0.2756 17 bmse000561 1 H26 H 2.8830 -0.3624 18 bmse000561 1 H14 H 7.6467 -1.2808 19 bmse000561 1 H16 H 8.4936 -1.5078 20 bmse000561 1 H15 H 8.7206 -0.6608 21 bmse000561 1 H19 H 8.8596 -0.1417 22 bmse000561 1 H17 H 9.0866 0.7052 23 bmse000561 1 H18 H 8.2396 0.9321 24 bmse000561 1 H12 H 4.0637 -2.4998 25 bmse000561 1 H13 H 5.1141 -2.2765 26 bmse000561 1 H27 H 2.0000 -0.8900 27 bmse000561 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 bmse000561 1 C10 C2 BMRB bmse000561 1 C7 C3 BMRB bmse000561 1 C8 C4 BMRB bmse000561 1 C4 C5 BMRB bmse000561 1 C5 C6 BMRB bmse000561 1 C6 C7 BMRB bmse000561 1 C9 C8 BMRB bmse000561 1 C2 C9 BMRB bmse000561 1 C3 C10 BMRB bmse000561 1 C1 C11 BMRB bmse000561 1 H24 H12 BMRB bmse000561 1 H25 H13 BMRB bmse000561 1 H20 H14 BMRB bmse000561 1 H21 H15 BMRB bmse000561 1 H22 H16 BMRB bmse000561 1 H23 H17 BMRB bmse000561 1 H26 H18 BMRB bmse000561 1 H14 H19 BMRB bmse000561 1 H16 H20 BMRB bmse000561 1 H15 H21 BMRB bmse000561 1 H19 H22 BMRB bmse000561 1 H17 H23 BMRB bmse000561 1 H18 H24 BMRB bmse000561 1 H12 H25 BMRB bmse000561 1 H13 H26 BMRB bmse000561 1 H27 H27 BMRB bmse000561 1 O11 O11 ALATIS bmse000561 1 C10 C10 ALATIS bmse000561 1 C7 C7 ALATIS bmse000561 1 C8 C8 ALATIS bmse000561 1 C4 C4 ALATIS bmse000561 1 C5 C5 ALATIS bmse000561 1 C6 C6 ALATIS bmse000561 1 C9 C9 ALATIS bmse000561 1 C2 C2 ALATIS bmse000561 1 C3 C3 ALATIS bmse000561 1 C1 C1 ALATIS bmse000561 1 H24 H24 ALATIS bmse000561 1 H25 H25 ALATIS bmse000561 1 H20 H20 ALATIS bmse000561 1 H21 H21 ALATIS bmse000561 1 H22 H22 ALATIS bmse000561 1 H23 H23 ALATIS bmse000561 1 H26 H26 ALATIS bmse000561 1 H14 H14 ALATIS bmse000561 1 H16 H16 ALATIS bmse000561 1 H15 H15 ALATIS bmse000561 1 H19 H19 ALATIS bmse000561 1 H17 H17 ALATIS bmse000561 1 H18 H18 ALATIS bmse000561 1 H12 H12 ALATIS bmse000561 1 H13 H13 ALATIS bmse000561 1 H27 H27 ALATIS bmse000561 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 C9 O11 bmse000561 1 2 covalent SING O11 H27 bmse000561 1 3 covalent SING C10 C7 bmse000561 1 4 covalent SING C10 C8 bmse000561 1 5 covalent SING C10 C2 bmse000561 1 6 covalent SING C10 C3 bmse000561 1 7 covalent SING C7 C4 bmse000561 1 8 covalent SING C7 C5 bmse000561 1 9 covalent SING C7 H24 bmse000561 1 10 covalent SING C8 C4 bmse000561 1 11 covalent SING C8 C6 bmse000561 1 12 covalent SING C8 H25 bmse000561 1 13 covalent SING C4 H20 bmse000561 1 14 covalent SING C4 H21 bmse000561 1 15 covalent SING C5 C9 bmse000561 1 16 covalent SING C5 H22 bmse000561 1 17 covalent SING C5 H23 bmse000561 1 18 covalent SING C6 C9 bmse000561 1 19 covalent DOUB C6 C1 bmse000561 1 20 covalent SING C9 H26 bmse000561 1 21 covalent SING C2 H14 bmse000561 1 22 covalent SING C2 H16 bmse000561 1 23 covalent SING C2 H15 bmse000561 1 24 covalent SING C3 H19 bmse000561 1 25 covalent SING C3 H17 bmse000561 1 26 covalent SING C3 H18 bmse000561 1 27 covalent SING C1 H12 bmse000561 1 28 covalent SING C1 H13 bmse000561 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 85165341 sid pinocarveol 'matching entry' bmse000561 1 no PubChem 12314318 cid pinocarveol 'matching entry' bmse000561 1 no PubChem 24887566 sid pinocarveol 'matching entry' bmse000561 1 no Sigma-Aldrich 80613_FLUKA ? pinocarveol 'matching entry' bmse000561 1 yes MMCD cq_08515 ? pinocarveol 'matching entry' bmse000561 1 yes MDL MFCD00210086 ? pinocarveol 'matching entry' bmse000561 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 bmse000561 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000561 _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 pinocarveol 'natural abundance' 1 $pinocarveol Solute Saturated 1 Sigma pinocarveol n/a bmse000561 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000561 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000561 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 bmse000561 _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 bmse000561 1 temperature 298 K bmse000561 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000561 _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' bmse000561 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000561 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000561 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000561 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000561 2 Processing bmse000561 2 'Data analysis' bmse000561 2 'Peak picking' bmse000561 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000561 _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' bmse000561 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000561 3 'Peak picking' bmse000561 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000561 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000561 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000561 4 'Peak picking' bmse000561 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 bmse000561 _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 bmse000561 _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 bmse000561 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000561 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000561 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000561 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000561 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000561 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000561 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000561 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' bmse000561 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000561 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000561 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000561 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000561 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000561 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000561 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000561 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000561 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000561 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000561 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000561 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000561 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000561 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000561 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000561 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 bmse000561 _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 bmse000561 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000561 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 bmse000561 _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 bmse000561 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000561 1 3 '1D 13C' 1 $sample_1 bmse000561 1 4 '1D DEPT90' 1 $sample_1 bmse000561 1 5 '1D DEPT135' 1 $sample_1 bmse000561 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000561 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000561 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000561 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 bmse000561 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 43.079 1 C2 bmse000561 1 2 1 1 1 C7 C 13 42.498 1 C3 bmse000561 1 3 1 1 1 C8 C 13 53.211 1 C4 bmse000561 1 4 1 1 1 C4 C 13 30.571 1 C5 bmse000561 1 5 1 1 1 C5 C 13 37.114 1 C6 bmse000561 1 6 1 1 1 C6 C 13 158.786 1 C7 bmse000561 1 7 1 1 1 C9 C 13 69.704 1 C8 bmse000561 1 8 1 1 1 C2 C 13 28.588 2 C9 bmse000561 1 9 1 1 1 C3 C 13 24.609 2 C10 bmse000561 1 10 1 1 1 C1 C 13 114.081 1 C11 bmse000561 1 11 1 1 1 H24 H 1 1.999 1 H12 bmse000561 1 12 1 1 1 H25 H 1 2.518 1 H13 bmse000561 1 13 1 1 1 H20 H 1 2.394 2 H14 bmse000561 1 14 1 1 1 H21 H 1 1.716 2 H15 bmse000561 1 15 1 1 1 H22 H 1 2.238 2 H16 bmse000561 1 16 1 1 1 H23 H 1 1.848 2 H17 bmse000561 1 17 1 1 1 H26 H 1 4.425 1 H18 bmse000561 1 18 1 1 1 H14 H 1 1.281 4 H19 bmse000561 1 19 1 1 1 H16 H 1 0.645 4 H20 bmse000561 1 20 1 1 1 H15 H 1 1.281 4 H21 bmse000561 1 21 1 1 1 H19 H 1 0.645 4 H22 bmse000561 1 22 1 1 1 H17 H 1 1.281 4 H23 bmse000561 1 23 1 1 1 H18 H 1 0.645 4 H24 bmse000561 1 24 1 1 1 H12 H 1 5.000 2 H25 bmse000561 1 25 1 1 1 H13 H 1 4.821 2 H26 bmse000561 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 8 bmse000561 1 1 9 bmse000561 1 2 13 bmse000561 1 2 14 bmse000561 1 3 15 bmse000561 1 3 16 bmse000561 1 4 18 bmse000561 1 4 19 bmse000561 1 4 20 bmse000561 1 4 21 bmse000561 1 4 22 bmse000561 1 4 23 bmse000561 1 5 24 bmse000561 1 5 25 bmse000561 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 bmse000561 _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 bmse000561 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 bmse000561 1 4 $software_4 bmse000561 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000561 1 2 bmse000561 1 3 bmse000561 1 4 bmse000561 1 5 bmse000561 1 6 bmse000561 1 7 bmse000561 1 8 bmse000561 1 9 bmse000561 1 10 bmse000561 1 11 bmse000561 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 bmse000561 1 2 1 integration bmse000561 1 3 1 integration bmse000561 1 4 1 integration bmse000561 1 5 1 integration bmse000561 1 6 1 integration bmse000561 1 7 1 integration bmse000561 1 8 1 integration bmse000561 1 9 1 integration bmse000561 1 10 3 integration bmse000561 1 11 3 integration bmse000561 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 5.000 s bmse000561 1 2 1 4.821 s bmse000561 1 3 1 4.425 d bmse000561 1 4 1 2.518 t bmse000561 1 5 1 2.394 m bmse000561 1 6 1 2.238 m bmse000561 1 7 1 1.999 m bmse000561 1 8 1 1.848 dd bmse000561 1 9 1 1.716 d bmse000561 1 10 1 1.281 s bmse000561 1 11 1 0.645 s bmse000561 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 5.000 1 1 1 H12 bmse000561 1 1 1 5.000 1 1 1 H13 bmse000561 1 2 1 4.821 1 1 1 H12 bmse000561 1 2 1 4.821 1 1 1 H13 bmse000561 1 3 1 4.425 1 1 1 H26 bmse000561 1 4 1 2.518 1 1 1 H25 bmse000561 1 5 1 2.394 1 1 1 H20 bmse000561 1 5 1 2.394 1 1 1 H21 bmse000561 1 6 1 2.238 1 1 1 H22 bmse000561 1 6 1 2.238 1 1 1 H23 bmse000561 1 7 1 1.999 1 1 1 H24 bmse000561 1 8 1 1.848 1 1 1 H22 bmse000561 1 8 1 1.848 1 1 1 H23 bmse000561 1 9 1 1.716 1 1 1 H20 bmse000561 1 9 1 1.716 1 1 1 H21 bmse000561 1 10 1 1.281 1 1 1 H14 bmse000561 1 10 1 1.281 1 1 1 H16 bmse000561 1 10 1 1.281 1 1 1 H15 bmse000561 1 10 1 1.281 1 1 1 H19 bmse000561 1 10 1 1.281 1 1 1 H17 bmse000561 1 10 1 1.281 1 1 1 H18 bmse000561 1 11 1 0.645 1 1 1 H14 bmse000561 1 11 1 0.645 1 1 1 H16 bmse000561 1 11 1 0.645 1 1 1 H15 bmse000561 1 11 1 0.645 1 1 1 H19 bmse000561 1 11 1 0.645 1 1 1 H17 bmse000561 1 11 1 0.645 1 1 1 H18 bmse000561 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000561 1 2 bmse000561 1 3 bmse000561 1 4 bmse000561 1 5 bmse000561 1 6 bmse000561 1 7 bmse000561 1 8 bmse000561 1 9 bmse000561 1 10 bmse000561 1 11 bmse000561 1 12 bmse000561 1 13 bmse000561 1 14 bmse000561 1 15 bmse000561 1 16 bmse000561 1 17 bmse000561 1 18 bmse000561 1 19 bmse000561 1 20 bmse000561 1 21 bmse000561 1 22 bmse000561 1 23 bmse000561 1 24 bmse000561 1 25 bmse000561 1 26 bmse000561 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 22.174 Height bmse000561 1 2 16.659 Height bmse000561 1 3 8.504 Height bmse000561 1 4 8.866 Height bmse000561 1 5 6.071 Height bmse000561 1 6 12.666 Height bmse000561 1 7 7.748 Height bmse000561 1 8 3.865 Height bmse000561 1 9 7.242 Height bmse000561 1 10 7.173 Height bmse000561 1 11 7.446 Height bmse000561 1 12 4.014 Height bmse000561 1 13 5.633 Height bmse000561 1 14 6.013 Height bmse000561 1 15 6.994 Height bmse000561 1 16 6.727 Height bmse000561 1 17 7.682 Height bmse000561 1 18 7.833 Height bmse000561 1 19 9.057 Height bmse000561 1 20 8.272 Height bmse000561 1 21 7.941 Height bmse000561 1 22 7.316 Height bmse000561 1 23 17.104 Height bmse000561 1 24 16.728 Height bmse000561 1 25 101.817 Height bmse000561 1 26 101.829 Height bmse000561 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 5.000 bmse000561 1 2 1 4.820 bmse000561 1 3 1 4.433 bmse000561 1 4 1 4.417 bmse000561 1 5 1 2.529 bmse000561 1 6 1 2.518 bmse000561 1 7 1 2.507 bmse000561 1 8 1 2.414 bmse000561 1 9 1 2.402 bmse000561 1 10 1 2.394 bmse000561 1 11 1 2.385 bmse000561 1 12 1 2.374 bmse000561 1 13 1 2.260 bmse000561 1 14 1 2.246 bmse000561 1 15 1 2.232 bmse000561 1 16 1 2.216 bmse000561 1 17 1 2.005 bmse000561 1 18 1 1.995 bmse000561 1 19 1 1.867 bmse000561 1 20 1 1.858 bmse000561 1 21 1 1.838 bmse000561 1 22 1 1.830 bmse000561 1 23 1 1.726 bmse000561 1 24 1 1.706 bmse000561 1 25 1 1.281 bmse000561 1 26 1 0.645 bmse000561 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 bmse000561 _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 bmse000561 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 bmse000561 2 4 $software_4 bmse000561 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000561 2 2 bmse000561 2 3 bmse000561 2 4 bmse000561 2 5 bmse000561 2 6 bmse000561 2 7 bmse000561 2 8 bmse000561 2 9 bmse000561 2 10 bmse000561 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 1 158.786 s bmse000561 2 2 1 114.081 s bmse000561 2 3 1 69.704 s bmse000561 2 4 1 53.211 s bmse000561 2 5 1 43.079 s bmse000561 2 6 1 42.498 s bmse000561 2 7 1 37.114 s bmse000561 2 8 1 30.571 s bmse000561 2 9 1 28.588 s bmse000561 2 10 1 24.609 s bmse000561 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 1 158.786 1 1 1 C6 bmse000561 2 2 1 114.081 1 1 1 C1 bmse000561 2 3 1 69.704 1 1 1 C9 bmse000561 2 4 1 53.211 1 1 1 C8 bmse000561 2 5 1 43.079 1 1 1 C10 bmse000561 2 6 1 42.498 1 1 1 C7 bmse000561 2 7 1 37.114 1 1 1 C5 bmse000561 2 8 1 30.571 1 1 1 C4 bmse000561 2 9 1 28.588 1 1 1 C2 bmse000561 2 9 1 28.588 1 1 1 C3 bmse000561 2 10 1 24.609 1 1 1 C2 bmse000561 2 10 1 24.609 1 1 1 C3 bmse000561 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000561 2 2 bmse000561 2 3 bmse000561 2 4 bmse000561 2 5 bmse000561 2 6 bmse000561 2 7 bmse000561 2 8 bmse000561 2 9 bmse000561 2 10 bmse000561 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 16.889 Height bmse000561 2 2 45.162 Height bmse000561 2 3 42.116 Height bmse000561 2 4 33.473 Height bmse000561 2 5 14.638 Height bmse000561 2 6 42.997 Height bmse000561 2 7 35.560 Height bmse000561 2 8 36.979 Height bmse000561 2 9 62.166 Height bmse000561 2 10 36.245 Height bmse000561 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 158.800 bmse000561 2 2 1 114.095 bmse000561 2 3 1 69.716 bmse000561 2 4 1 53.230 bmse000561 2 5 1 43.103 bmse000561 2 6 1 42.520 bmse000561 2 7 1 37.134 bmse000561 2 8 1 30.596 bmse000561 2 9 1 28.605 bmse000561 2 10 1 24.622 bmse000561 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 bmse000561 _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 bmse000561 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 bmse000561 3 4 $software_4 bmse000561 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000561 3 2 bmse000561 3 3 bmse000561 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 69.701 s bmse000561 3 2 1 53.207 s bmse000561 3 3 1 42.497 s bmse000561 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 69.701 1 1 1 C9 bmse000561 3 2 1 53.207 1 1 1 C8 bmse000561 3 3 1 42.497 1 1 1 C7 bmse000561 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 bmse000561 _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 bmse000561 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 bmse000561 4 4 $software_4 bmse000561 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000561 4 2 bmse000561 4 3 bmse000561 4 4 bmse000561 4 5 bmse000561 4 6 bmse000561 4 7 bmse000561 4 8 bmse000561 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 1 114.089 negative s bmse000561 4 2 1 69.701 positive s bmse000561 4 3 1 53.207 positive s bmse000561 4 4 1 42.497 positive s bmse000561 4 5 1 37.106 negative s bmse000561 4 6 1 30.570 negative s bmse000561 4 7 1 28.582 positive s bmse000561 4 8 1 24.597 positive s bmse000561 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 1 114.089 1 1 1 C1 bmse000561 4 2 1 69.701 1 1 1 C9 bmse000561 4 3 1 53.207 1 1 1 C8 bmse000561 4 4 1 42.497 1 1 1 C7 bmse000561 4 5 1 37.106 1 1 1 C5 bmse000561 4 6 1 30.570 1 1 1 C4 bmse000561 4 7 1 28.582 1 1 1 C2 bmse000561 4 7 1 28.582 1 1 1 C3 bmse000561 4 8 1 24.597 1 1 1 C2 bmse000561 4 8 1 24.597 1 1 1 C3 bmse000561 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 bmse000561 _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 bmse000561 5 2 C 13 'Full C' 21367.5213675214 bmse000561 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 bmse000561 5 3 $software_3 bmse000561 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000561 5 2 bmse000561 5 3 bmse000561 5 4 bmse000561 5 5 bmse000561 5 6 bmse000561 5 7 bmse000561 5 8 bmse000561 5 9 bmse000561 5 10 bmse000561 5 11 bmse000561 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 5.000 bmse000561 5 1 2 113.944 bmse000561 5 2 1 4.820 bmse000561 5 2 2 113.944 bmse000561 5 3 1 4.423 bmse000561 5 3 2 69.442 bmse000561 5 4 1 2.516 bmse000561 5 4 2 52.846 bmse000561 5 5 1 1.997 bmse000561 5 5 2 42.196 bmse000561 5 6 1 2.235 bmse000561 5 6 2 36.877 bmse000561 5 7 1 1.850 bmse000561 5 7 2 36.877 bmse000561 5 8 1 2.395 bmse000561 5 8 2 30.259 bmse000561 5 9 1 1.717 bmse000561 5 9 2 30.251 bmse000561 5 10 1 1.282 bmse000561 5 10 2 28.253 bmse000561 5 11 1 0.643 bmse000561 5 11 2 24.276 bmse000561 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 5.000 1 1 1 H12 ? bmse000561 5 1 1 5.000 1 1 1 H13 ? bmse000561 5 1 2 113.944 1 1 1 C1 ? bmse000561 5 2 1 4.820 1 1 1 H12 ? bmse000561 5 2 1 4.820 1 1 1 H13 ? bmse000561 5 2 2 113.944 1 1 1 C1 ? bmse000561 5 3 1 4.423 1 1 1 H26 ? bmse000561 5 3 2 69.442 1 1 1 C9 ? bmse000561 5 4 1 2.516 1 1 1 H25 ? bmse000561 5 4 2 52.846 1 1 1 C8 ? bmse000561 5 5 1 1.997 1 1 1 H24 ? bmse000561 5 5 2 42.196 1 1 1 C7 ? bmse000561 5 6 1 2.235 1 1 1 H22 ? bmse000561 5 6 1 2.235 1 1 1 H23 ? bmse000561 5 6 2 36.877 1 1 1 C5 'Long range coupling with peak(s) to c3, 8' bmse000561 5 7 1 1.850 1 1 1 H22 ? bmse000561 5 7 1 1.850 1 1 1 H23 ? bmse000561 5 7 2 36.877 1 1 1 C5 ? bmse000561 5 8 1 2.395 1 1 1 H20 ? bmse000561 5 8 1 2.395 1 1 1 H21 ? bmse000561 5 8 2 30.259 1 1 1 C4 ? bmse000561 5 9 1 1.717 1 1 1 H20 ? bmse000561 5 9 1 1.717 1 1 1 H21 ? bmse000561 5 9 2 30.251 1 1 1 C4 ? bmse000561 5 10 1 1.282 1 1 1 H14 ? bmse000561 5 10 1 1.282 1 1 1 H16 ? bmse000561 5 10 1 1.282 1 1 1 H15 ? bmse000561 5 10 1 1.282 1 1 1 H19 ? bmse000561 5 10 1 1.282 1 1 1 H17 ? bmse000561 5 10 1 1.282 1 1 1 H18 ? bmse000561 5 10 2 28.253 1 1 1 C2 ? bmse000561 5 10 2 28.253 1 1 1 C3 ? bmse000561 5 11 1 0.643 1 1 1 H14 ? bmse000561 5 11 1 0.643 1 1 1 H16 ? bmse000561 5 11 1 0.643 1 1 1 H15 ? bmse000561 5 11 1 0.643 1 1 1 H19 ? bmse000561 5 11 1 0.643 1 1 1 H17 ? bmse000561 5 11 1 0.643 1 1 1 H18 ? bmse000561 5 11 2 24.276 1 1 1 C2 ? bmse000561 5 11 2 24.276 1 1 1 C3 ? bmse000561 5 stop_ save_