data_bmse000740 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000740 _Entry.Title D_pinitol _Entry.Version_type update _Entry.Submission_date 2010-05-03 _Entry.Accession_date 2010-05-03 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-05-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000740 _Entry.BMRB_internal_directory_name D_pinitol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000740 2 Mark Anderson E. bmse000740 3 John Markley L. bmse000740 4 Ravi Rapolu ? bmse000740 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 bmse000740 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000740 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 15 bmse000740 '1H chemical shifts' 19 bmse000740 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-05-03 2010-05-03 original BMRB 'Original spectra from MMC' bmse000740 2 2010-08-06 2010-05-03 update Author '1H_13C_HSQC data updated' bmse000740 3 2010-10-08 2010-05-03 update BMRB 'Removed empty loops for database compliance' bmse000740 4 2010-10-20 2010-05-03 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000740 5 2010-11-16 2010-05-03 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000740 6 2011-04-04 2010-05-03 update BMRB 'Added Provenance tag to chem_comp' bmse000740 7 2011-09-09 2010-05-03 update BMRB 'Brought up to date with latest Dictionary' bmse000740 8 2011-12-14 2010-05-03 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000740 9 2012-07-24 2010-05-03 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000740 10 2012-09-13 2010-05-03 update BMRB 'Added PubChem SID 111677871 to database loop' bmse000740 11 2012-10-17 2010-05-03 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000740 12 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000740 13 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000740 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000740 _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. bmse000740 1 2 T. Barrett T. ? bmse000740 1 3 D. Benson D. A. bmse000740 1 4 S. Bryant S. H. bmse000740 1 5 K. Canese K. ? bmse000740 1 6 V. Chetvenin V. ? bmse000740 1 7 D. Church D. M. bmse000740 1 8 M. DiCuccio M. ? bmse000740 1 9 R. Edgar R. ? bmse000740 1 10 S. Federhen S. ? bmse000740 1 11 L. Geer L. Y. bmse000740 1 12 W. Helmberg W. ? bmse000740 1 13 Y. Kapustin Y. ? bmse000740 1 14 D. Kenton D. L. bmse000740 1 15 O. Khovayko O. ? bmse000740 1 16 D. Lipman D. J. bmse000740 1 17 T. Madden T. L. bmse000740 1 18 D. Maglott D. R. bmse000740 1 19 J. Ostell J. ? bmse000740 1 20 K. Pruitt K. D. bmse000740 1 21 G. Schuler G. D. bmse000740 1 22 L. Schriml L. M. bmse000740 1 23 E. Sequeira E. ? bmse000740 1 24 S. Sherry S. T. bmse000740 1 25 K. Sirotkin K. ? bmse000740 1 26 A. Souvorov A. ? bmse000740 1 27 G. Starchenko G. ? bmse000740 1 28 T. Suzek T. O. bmse000740 1 29 R. Tatusov R. ? bmse000740 1 30 T. Tatusova T. A. bmse000740 1 31 L. Bagner L. ? bmse000740 1 32 E. Yaschenko E. ? bmse000740 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000740 _Assembly.ID 1 _Assembly.Name D-pinitol _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 D-pinitol 1 $D-pinitol yes native no no bmse000740 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D-pinitol _Entity.Sf_category entity _Entity.Sf_framecode D-pinitol _Entity.Entry_ID bmse000740 _Entity.ID 1 _Entity.Name D-pinitol _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 bmse000740 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 bmse000740 _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 $D-pinitol n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000740 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 bmse000740 _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 $D-pinitol 'chemical synthesis' bmse000740 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 bmse000740 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-pinitol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000740 _Chem_comp.InChI_code InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5+,6-,7- _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H14 O6' _Chem_comp.Formula_weight 194.18246 _Chem_comp.Formula_mono_iso_wt_nat 194.079038182 _Chem_comp.Formula_mono_iso_wt_13C 201.1025220466 _Chem_comp.Formula_mono_iso_wt_15N 194.079038182 _Chem_comp.Formula_mono_iso_wt_13C_15N 201.1025220466 _Chem_comp.Image_file_name bmse000740.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000740.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 1D-6-O-Methyl-myo-inositol synonym bmse000740 1 5-O-methyl-myo-inositol synonym bmse000740 1 5-O-Methyl-myo-inositol synonym bmse000740 1 sequoyitol synonym bmse000740 1 1-O-Methyl-scyllo-inositol synonym bmse000740 1 O-Methyl-scyllo-inositol synonym bmse000740 1 6-O-Methyl-myo-inositol synonym bmse000740 1 1D-5-O-Methyl-myo-inositol synonym bmse000740 1 1D-5-O-methyl-myo-inositol synonym bmse000740 1 Sequoyitol synonym bmse000740 1 6A797581-AC95-4A84-9F74-C05E5465011A synonym bmse000740 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/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5+,6-,7? ; INCHI na na bmse000740 1 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5+,6-,7- INCHI ALATIS 3.003 bmse000740 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 (1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol PUBCHEM_IUPAC_NAME bmse000740 1 (1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000740 1 (1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol PUBCHEM_IUPAC_OPENEYE_NAME bmse000740 1 (1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol PUBCHEM_IUPAC_CAS_NAME bmse000740 1 (1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000740 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical COC1C(C(C(C(C1O)O)O)O)O bmse000740 1 isomeric COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O bmse000740 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 O13 O 4.2690 1.9050 1 bmse000740 1 O11 O 2.5369 0.9050 2 bmse000740 1 O12 O 6.0010 0.9050 3 bmse000740 1 O9 O 2.5369 -1.0950 4 bmse000740 1 O10 O 6.0010 -1.0950 5 bmse000740 1 O8 O 4.2690 -2.0950 6 bmse000740 1 C7 C 4.2690 0.9050 7 bmse000740 1 C5 C 3.4030 0.4050 8 bmse000740 1 C6 C 5.1350 0.4050 9 bmse000740 1 C3 C 3.4030 -0.5950 10 bmse000740 1 C4 C 5.1350 -0.5950 11 bmse000740 1 C2 C 4.2690 -1.0950 12 bmse000740 1 C1 C 5.1350 2.4050 13 bmse000740 1 H22 H 4.8059 1.2150 14 bmse000740 1 H20 H 3.4030 1.0250 15 bmse000740 1 H21 H 5.1350 1.0250 16 bmse000740 1 H18 H 3.4030 -1.2150 17 bmse000740 1 H19 H 5.1350 -1.2150 18 bmse000740 1 H17 H 4.8059 -1.4050 19 bmse000740 1 H26 H 2.0000 0.5950 20 bmse000740 1 H27 H 6.5380 0.5950 21 bmse000740 1 H24 H 2.5369 -1.7150 22 bmse000740 1 H25 H 6.0010 -1.7150 23 bmse000740 1 H23 H 3.7320 -2.4050 24 bmse000740 1 H16 H 5.4450 1.8681 25 bmse000740 1 H15 H 5.6720 2.7150 26 bmse000740 1 H14 H 4.8250 2.9419 27 bmse000740 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O13 O1 BMRB bmse000740 1 O11 O2 BMRB bmse000740 1 O12 O3 BMRB bmse000740 1 O9 O4 BMRB bmse000740 1 O10 O5 BMRB bmse000740 1 O8 O6 BMRB bmse000740 1 C7 C7 BMRB bmse000740 1 C5 C8 BMRB bmse000740 1 C6 C9 BMRB bmse000740 1 C3 C10 BMRB bmse000740 1 C4 C11 BMRB bmse000740 1 C2 C12 BMRB bmse000740 1 C1 C13 BMRB bmse000740 1 H22 H14 BMRB bmse000740 1 H20 H15 BMRB bmse000740 1 H21 H16 BMRB bmse000740 1 H18 H17 BMRB bmse000740 1 H19 H18 BMRB bmse000740 1 H17 H19 BMRB bmse000740 1 H26 H20 BMRB bmse000740 1 H27 H21 BMRB bmse000740 1 H24 H22 BMRB bmse000740 1 H25 H23 BMRB bmse000740 1 H23 H24 BMRB bmse000740 1 H16 H25 BMRB bmse000740 1 H15 H26 BMRB bmse000740 1 H14 H27 BMRB bmse000740 1 O13 O13 ALATIS bmse000740 1 O11 O11 ALATIS bmse000740 1 O12 O12 ALATIS bmse000740 1 O9 O9 ALATIS bmse000740 1 O10 O10 ALATIS bmse000740 1 O8 O8 ALATIS bmse000740 1 C7 C7 ALATIS bmse000740 1 C5 C5 ALATIS bmse000740 1 C6 C6 ALATIS bmse000740 1 C3 C3 ALATIS bmse000740 1 C4 C4 ALATIS bmse000740 1 C2 C2 ALATIS bmse000740 1 C1 C1 ALATIS bmse000740 1 H22 H22 ALATIS bmse000740 1 H20 H20 ALATIS bmse000740 1 H21 H21 ALATIS bmse000740 1 H18 H18 ALATIS bmse000740 1 H19 H19 ALATIS bmse000740 1 H17 H17 ALATIS bmse000740 1 H26 H26 ALATIS bmse000740 1 H27 H27 ALATIS bmse000740 1 H24 H24 ALATIS bmse000740 1 H25 H25 ALATIS bmse000740 1 H23 H23 ALATIS bmse000740 1 H16 H16 ALATIS bmse000740 1 H15 H15 ALATIS bmse000740 1 H14 H14 ALATIS bmse000740 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 O13 C7 bmse000740 1 2 covalent SING O13 C1 bmse000740 1 3 covalent SING C5 O11 bmse000740 1 4 covalent SING O11 H26 bmse000740 1 5 covalent SING C6 O12 bmse000740 1 6 covalent SING O12 H27 bmse000740 1 7 covalent SING C3 O9 bmse000740 1 8 covalent SING O9 H24 bmse000740 1 9 covalent SING C4 O10 bmse000740 1 10 covalent SING O10 H25 bmse000740 1 11 covalent SING O8 C2 bmse000740 1 12 covalent SING O8 H23 bmse000740 1 13 covalent SING C7 C5 bmse000740 1 14 covalent SING C7 C6 bmse000740 1 15 covalent SING C7 H22 bmse000740 1 16 covalent SING C5 C3 bmse000740 1 17 covalent SING C5 H20 bmse000740 1 18 covalent SING C6 C4 bmse000740 1 19 covalent SING C6 H21 bmse000740 1 20 covalent SING C3 C2 bmse000740 1 21 covalent SING C3 H18 bmse000740 1 22 covalent SING C4 C2 bmse000740 1 23 covalent SING C4 H19 bmse000740 1 24 covalent SING C2 H17 bmse000740 1 25 covalent SING C1 H16 bmse000740 1 26 covalent SING C1 H15 bmse000740 1 27 covalent SING C1 H14 bmse000740 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 111677871 sid D-pinitol 'matching entry' bmse000740 1 no PubChem 439990 cid D-pinitol 'matching entry' bmse000740 1 no PubChem 6202 sid D-pinitol 'matching entry' bmse000740 1 no PubChem 87288707 sid D-pinitol 'matching entry' bmse000740 1 no PubChem 7579 sid D-pinitol 'matching entry' bmse000740 1 no PubChem 92298407 sid D-pinitol 'matching entry' bmse000740 1 no PubChem 60810839 sid D-pinitol 'matching entry' bmse000740 1 no PubChem 57391170 sid D-pinitol 'matching entry' bmse000740 1 no PubChem 8589 sid D-pinitol 'matching entry' bmse000740 1 no 'CAS Registry' 523-92-2 'registry number' D-pinitol 'matching entry' bmse000740 1 no ChEBI CHEBI:588262 ? D-pinitol 'matching entry' bmse000740 1 no KEGG C06353 'compound ID' D-pinitol 'matching entry' bmse000740 1 no ZINC ZINC18268580 ? D-pinitol 'matching entry' bmse000740 1 yes MMCD cq_02266 ? D-pinitol 'matching entry' bmse000740 1 yes CAS 10284-63-6 ? D-pinitol 'matching entry' bmse000740 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 bmse000740 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000740 _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 D-pinitol 'natural abundance' 1 $D-pinitol Solute 100 mM aldrich D-pinitol n/a bmse000740 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000740 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000740 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000740 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000740 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 bmse000740 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000740 1 temperature 298 K bmse000740 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000740 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000740 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000740 1 Processing bmse000740 1 'Data analysis' bmse000740 1 'Peak picking' bmse000740 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000740 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000740 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000740 2 Processing bmse000740 2 'Data analysis' bmse000740 2 'Peak picking' bmse000740 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000740 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000740 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000740 3 'Peak picking' bmse000740 3 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 bmse000740 _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 bmse000740 _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 bmse000740 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000740 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000740 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000740 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000740 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000740 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000740 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000740 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' bmse000740 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000740 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000740 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000740 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000740 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000740 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000740 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000740 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000740 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000740 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000740 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000740 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000740 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000740 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000740 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000740 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 bmse000740 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000740 1 C 13 DSS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000740 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 bmse000740 _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 bmse000740 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000740 1 3 '1D 13C' 1 $sample_1 bmse000740 1 4 '1D DEPT90' 1 $sample_1 bmse000740 1 5 '1D DEPT135' 1 $sample_1 bmse000740 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000740 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000740 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000740 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_1 bmse000740 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C7 C 13 85.505 1 C7 bmse000740 1 2 1 1 1 C5 C 13 74.8454 4 C8 bmse000740 1 3 1 1 1 C5 C 13 72.538 4 C8 bmse000740 1 4 1 1 1 C6 C 13 74.8454 4 C9 bmse000740 1 5 1 1 1 C6 C 13 72.538 4 C9 bmse000740 1 6 1 1 1 C3 C 13 74.367 4 C10 bmse000740 1 7 1 1 1 C3 C 13 74.173 4 C10 bmse000740 1 8 1 1 1 C3 C 13 73.219 4 C10 bmse000740 1 9 1 1 1 C4 C 13 74.367 4 C11 bmse000740 1 10 1 1 1 C4 C 13 74.173 4 C11 bmse000740 1 11 1 1 1 C4 C 13 73.219 4 C11 bmse000740 1 12 1 1 1 C2 C 13 74.367 4 C12 bmse000740 1 13 1 1 1 C2 C 13 74.173 4 C12 bmse000740 1 14 1 1 1 C2 C 13 73.219 4 C12 bmse000740 1 15 1 1 1 C1 C 13 62.493 1 C13 bmse000740 1 16 1 1 1 H22 H 1 3.329 1 H14 bmse000740 1 17 1 1 1 H20 H 1 3.993 4 H15 bmse000740 1 18 1 1 1 H20 H 1 3.773 4 H15 bmse000740 1 19 1 1 1 H20 H 1 3.637 4 H15 bmse000740 1 20 1 1 1 H21 H 1 3.993 4 H16 bmse000740 1 21 1 1 1 H21 H 1 3.773 4 H16 bmse000740 1 22 1 1 1 H21 H 1 3.637 4 H16 bmse000740 1 23 1 1 1 H18 H 1 3.993 4 H17 bmse000740 1 24 1 1 1 H18 H 1 3.773 4 H17 bmse000740 1 25 1 1 1 H18 H 1 3.637 4 H17 bmse000740 1 26 1 1 1 H19 H 1 3.993 4 H18 bmse000740 1 27 1 1 1 H19 H 1 3.773 4 H18 bmse000740 1 28 1 1 1 H19 H 1 3.637 4 H18 bmse000740 1 29 1 1 1 H17 H 1 3.993 4 H19 bmse000740 1 30 1 1 1 H17 H 1 3.773 4 H19 bmse000740 1 31 1 1 1 H17 H 1 3.637 4 H19 bmse000740 1 32 1 1 1 H16 H 1 3.583 1 H25 bmse000740 1 33 1 1 1 H15 H 1 3.583 1 H26 bmse000740 1 34 1 1 1 H14 H 1 3.583 1 H27 bmse000740 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 2 bmse000740 1 1 4 bmse000740 1 2 3 bmse000740 1 2 5 bmse000740 1 3 6 bmse000740 1 3 9 bmse000740 1 3 12 bmse000740 1 4 7 bmse000740 1 4 10 bmse000740 1 4 13 bmse000740 1 5 8 bmse000740 1 5 11 bmse000740 1 5 14 bmse000740 1 6 17 bmse000740 1 6 20 bmse000740 1 6 23 bmse000740 1 6 26 bmse000740 1 6 29 bmse000740 1 7 18 bmse000740 1 7 21 bmse000740 1 7 24 bmse000740 1 7 27 bmse000740 1 7 30 bmse000740 1 8 19 bmse000740 1 8 22 bmse000740 1 8 25 bmse000740 1 8 28 bmse000740 1 8 31 bmse000740 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 bmse000740 _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' 6493.50649350649 bmse000740 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 1 $software_1 bmse000740 1 2 $software_2 bmse000740 1 3 $software_3 bmse000740 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000740 1 2 bmse000740 1 3 bmse000740 1 4 bmse000740 1 5 bmse000740 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2 0.5 integration bmse000740 1 2 2 0.5 integration bmse000740 1 3 1 0.5 integration bmse000740 1 4 3 0.5 integration bmse000740 1 5 1 0.5 integration bmse000740 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 3.993 m bmse000740 1 2 1 3.773 m bmse000740 1 3 1 3.637 t bmse000740 1 4 1 3.583 s bmse000740 1 5 1 3.329 t bmse000740 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_assembly_ID _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 3.993 1 1 1 1 H20 bmse000740 1 1 1 3.993 1 1 1 1 H21 bmse000740 1 1 1 3.993 1 1 1 1 H18 bmse000740 1 1 1 3.993 1 1 1 1 H19 bmse000740 1 1 1 3.993 1 1 1 1 H17 bmse000740 1 2 1 3.773 1 1 1 1 H20 bmse000740 1 2 1 3.773 1 1 1 1 H21 bmse000740 1 2 1 3.773 1 1 1 1 H18 bmse000740 1 2 1 3.773 1 1 1 1 H19 bmse000740 1 2 1 3.773 1 1 1 1 H17 bmse000740 1 3 1 3.637 1 1 1 1 H20 bmse000740 1 3 1 3.637 1 1 1 1 H21 bmse000740 1 3 1 3.637 1 1 1 1 H18 bmse000740 1 3 1 3.637 1 1 1 1 H19 bmse000740 1 3 1 3.637 1 1 1 1 H17 bmse000740 1 4 1 3.583 1 1 1 1 H16 bmse000740 1 4 1 3.583 1 1 1 1 H15 bmse000740 1 4 1 3.583 1 1 1 1 H14 bmse000740 1 5 1 3.329 1 1 1 1 H22 bmse000740 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000740 1 2 bmse000740 1 3 bmse000740 1 4 bmse000740 1 5 bmse000740 1 6 bmse000740 1 7 bmse000740 1 8 bmse000740 1 9 bmse000740 1 10 bmse000740 1 11 bmse000740 1 12 bmse000740 1 13 bmse000740 1 14 bmse000740 1 15 bmse000740 1 16 bmse000740 1 17 bmse000740 1 18 bmse000740 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 6.728 Height bmse000740 1 2 34.903 Height bmse000740 1 3 7.011 Height bmse000740 1 4 9.581 Height bmse000740 1 5 9.368 Height bmse000740 1 6 10.759 Height bmse000740 1 7 10.217 Height bmse000740 1 8 8.903 Height bmse000740 1 9 8.415 Height bmse000740 1 10 12.043 Height bmse000740 1 11 11.248 Height bmse000740 1 12 9.334 Height bmse000740 1 13 15.229 Height bmse000740 1 14 8.057 Height bmse000740 1 15 100.183 Height bmse000740 1 16 9.146 Height bmse000740 1 17 15.971 Height bmse000740 1 18 7.846 Height bmse000740 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.004 bmse000740 1 2 1 3.993 bmse000740 1 3 1 3.979 bmse000740 1 4 1 3.811 bmse000740 1 5 1 3.806 bmse000740 1 6 1 3.791 bmse000740 1 7 1 3.787 bmse000740 1 8 1 3.760 bmse000740 1 9 1 3.755 bmse000740 1 10 1 3.739 bmse000740 1 11 1 3.735 bmse000740 1 12 1 3.655 bmse000740 1 13 1 3.636 bmse000740 1 14 1 3.617 bmse000740 1 15 1 3.583 bmse000740 1 16 1 3.348 bmse000740 1 17 1 3.329 bmse000740 1 18 1 3.309 bmse000740 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 bmse000740 _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' 29761.9047619048 bmse000740 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 1 $software_1 bmse000740 2 2 $software_2 bmse000740 2 3 $software_3 bmse000740 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000740 2 2 bmse000740 2 3 bmse000740 2 4 bmse000740 2 5 bmse000740 2 6 bmse000740 2 7 bmse000740 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 85.505 bmse000740 2 2 1 74.845 bmse000740 2 3 1 74.367 bmse000740 2 4 1 74.173 bmse000740 2 5 1 73.219 bmse000740 2 6 1 72.538 bmse000740 2 7 1 62.493 bmse000740 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_assembly_ID _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 85.505 1 1 1 1 C7 bmse000740 2 2 1 74.845 1 1 1 1 C5 bmse000740 2 2 1 74.845 1 1 1 1 C6 bmse000740 2 3 1 74.367 1 1 1 1 C3 bmse000740 2 3 1 74.367 1 1 1 1 C4 bmse000740 2 3 1 74.367 1 1 1 1 C2 bmse000740 2 4 1 74.173 1 1 1 1 C3 bmse000740 2 4 1 74.173 1 1 1 1 C4 bmse000740 2 4 1 74.173 1 1 1 1 C2 bmse000740 2 5 1 73.219 1 1 1 1 C3 bmse000740 2 5 1 73.219 1 1 1 1 C4 bmse000740 2 5 1 73.219 1 1 1 1 C2 bmse000740 2 6 1 72.538 1 1 1 1 C5 bmse000740 2 6 1 72.538 1 1 1 1 C6 bmse000740 2 7 1 62.493 1 1 1 1 C1 bmse000740 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000740 2 2 bmse000740 2 3 bmse000740 2 4 bmse000740 2 5 bmse000740 2 6 bmse000740 2 7 bmse000740 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 1 105.138 Height bmse000740 2 2 106.139 Height bmse000740 2 3 105.523 Height bmse000740 2 4 104.117 Height bmse000740 2 5 106.935 Height bmse000740 2 6 109.005 Height bmse000740 2 7 104.742 Height bmse000740 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 85.525 bmse000740 2 2 1 74.865 bmse000740 2 3 1 74.388 bmse000740 2 4 1 74.193 bmse000740 2 5 1 73.239 bmse000740 2 6 1 72.558 bmse000740 2 7 1 62.513 bmse000740 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 bmse000740 _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' 29761.9047619048 bmse000740 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 1 $software_1 bmse000740 3 2 $software_2 bmse000740 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000740 3 2 bmse000740 3 3 bmse000740 3 4 bmse000740 3 5 bmse000740 3 6 bmse000740 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 85.503 bmse000740 3 2 1 74.844 bmse000740 3 3 1 74.366 bmse000740 3 4 1 74.172 bmse000740 3 5 1 73.218 bmse000740 3 6 1 72.537 bmse000740 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_assembly_ID _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 85.503 1 1 1 1 C7 bmse000740 3 2 1 74.844 1 1 1 1 C5 bmse000740 3 2 1 74.844 1 1 1 1 C6 bmse000740 3 3 1 74.366 1 1 1 1 C3 bmse000740 3 3 1 74.366 1 1 1 1 C4 bmse000740 3 3 1 74.366 1 1 1 1 C2 bmse000740 3 4 1 74.172 1 1 1 1 C3 bmse000740 3 4 1 74.172 1 1 1 1 C4 bmse000740 3 4 1 74.172 1 1 1 1 C2 bmse000740 3 5 1 73.218 1 1 1 1 C3 bmse000740 3 5 1 73.218 1 1 1 1 C4 bmse000740 3 5 1 73.218 1 1 1 1 C2 bmse000740 3 6 1 72.537 1 1 1 1 C5 bmse000740 3 6 1 72.537 1 1 1 1 C6 bmse000740 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 bmse000740 _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' 29761.9047619048 bmse000740 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 1 $software_1 bmse000740 4 2 $software_2 bmse000740 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000740 4 2 bmse000740 4 3 bmse000740 4 4 bmse000740 4 5 bmse000740 4 6 bmse000740 4 7 bmse000740 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 85.505 positive bmse000740 4 2 1 74.846 positive bmse000740 4 3 1 74.368 positive bmse000740 4 4 1 74.174 positive bmse000740 4 5 1 73.220 positive bmse000740 4 6 1 72.539 positive bmse000740 4 7 1 62.495 positive bmse000740 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_assembly_ID _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 85.505 1 1 1 1 C7 bmse000740 4 2 1 74.846 1 1 1 1 C5 bmse000740 4 2 1 74.846 1 1 1 1 C6 bmse000740 4 3 1 74.368 1 1 1 1 C3 bmse000740 4 3 1 74.368 1 1 1 1 C4 bmse000740 4 3 1 74.368 1 1 1 1 C2 bmse000740 4 4 1 74.174 1 1 1 1 C3 bmse000740 4 4 1 74.174 1 1 1 1 C4 bmse000740 4 4 1 74.174 1 1 1 1 C2 bmse000740 4 5 1 73.220 1 1 1 1 C3 bmse000740 4 5 1 73.220 1 1 1 1 C4 bmse000740 4 5 1 73.220 1 1 1 1 C2 bmse000740 4 6 1 72.539 1 1 1 1 C5 bmse000740 4 6 1 72.539 1 1 1 1 C6 bmse000740 4 7 1 62.495 1 1 1 1 C1 bmse000740 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 bmse000740 _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' 6493.50649350649 bmse000740 5 2 C 13 'Full C' 18854.049891114 bmse000740 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 bmse000740 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000740 5 2 bmse000740 5 3 bmse000740 5 4 bmse000740 5 5 bmse000740 5 6 bmse000740 5 7 bmse000740 5 8 bmse000740 5 9 bmse000740 5 10 bmse000740 5 11 bmse000740 5 12 bmse000740 5 13 bmse000740 5 14 bmse000740 5 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 3.330 1JCH bmse000740 5 1 2 85.477 1JCH bmse000740 5 2 1 3.639 1JCH bmse000740 5 2 2 74.864 1JCH bmse000740 5 3 1 3.995 1JCH bmse000740 5 3 2 74.274 1JCH bmse000740 5 4 1 3.747 1JCH bmse000740 5 4 2 73.192 1JCH bmse000740 5 5 1 3.799 1JCH bmse000740 5 5 2 72.574 1JCH bmse000740 5 6 1 3.584 1JCH bmse000740 5 6 2 62.522 1JCH bmse000740 5 7 1 3.645 LR bmse000740 5 7 2 85.457 LR bmse000740 5 8 1 3.809 LR bmse000740 5 8 2 85.545 LR bmse000740 5 9 1 3.326 LR bmse000740 5 9 2 74.720 LR bmse000740 5 10 1 3.750 LR bmse000740 5 10 2 74.853 LR bmse000740 5 11 1 3.641 LR bmse000740 5 11 2 73.173 LR bmse000740 5 12 1 3.324 LR bmse000740 5 12 2 72.575 LR bmse000740 5 13 1 3.808 LR bmse000740 5 13 2 74.276 LR bmse000740 5 14 1 4.005 LR bmse000740 5 14 2 72.578 LR bmse000740 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_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.330 1 1 1 1 H22 ? bmse000740 5 1 2 85.477 1 1 1 1 C7 ? bmse000740 5 2 1 3.639 1 1 1 1 H20 ? bmse000740 5 2 1 3.639 1 1 1 1 H21 ? bmse000740 5 2 1 3.639 1 1 1 1 H18 ? bmse000740 5 2 1 3.639 1 1 1 1 H19 ? bmse000740 5 2 1 3.639 1 1 1 1 H17 ? bmse000740 5 2 2 74.864 1 1 1 1 C5 ? bmse000740 5 2 2 74.864 1 1 1 1 C6 ? bmse000740 5 3 1 3.995 1 1 1 1 H20 twopeaks bmse000740 5 3 1 3.995 1 1 1 1 H21 twopeaks bmse000740 5 3 1 3.995 1 1 1 1 H18 twopeaks bmse000740 5 3 1 3.995 1 1 1 1 H19 twopeaks bmse000740 5 3 1 3.995 1 1 1 1 H17 twopeaks bmse000740 5 3 2 74.274 1 1 1 1 C3 twopeaks bmse000740 5 3 2 74.274 1 1 1 1 C4 twopeaks bmse000740 5 3 2 74.274 1 1 1 1 C2 twopeaks bmse000740 5 4 1 3.747 1 1 1 1 H20 ? bmse000740 5 4 1 3.747 1 1 1 1 H21 ? bmse000740 5 4 1 3.747 1 1 1 1 H18 ? bmse000740 5 4 1 3.747 1 1 1 1 H19 ? bmse000740 5 4 1 3.747 1 1 1 1 H17 ? bmse000740 5 4 2 73.192 1 1 1 1 C3 ? bmse000740 5 4 2 73.192 1 1 1 1 C4 ? bmse000740 5 4 2 73.192 1 1 1 1 C2 ? bmse000740 5 5 1 3.799 1 1 1 1 H20 ? bmse000740 5 5 1 3.799 1 1 1 1 H21 ? bmse000740 5 5 1 3.799 1 1 1 1 H18 ? bmse000740 5 5 1 3.799 1 1 1 1 H19 ? bmse000740 5 5 1 3.799 1 1 1 1 H17 ? bmse000740 5 5 2 72.574 1 1 1 1 C5 ? bmse000740 5 5 2 72.574 1 1 1 1 C6 ? bmse000740 5 6 1 3.584 1 1 1 1 H16 ? bmse000740 5 6 1 3.584 1 1 1 1 H15 ? bmse000740 5 6 1 3.584 1 1 1 1 H14 ? bmse000740 5 6 2 62.522 1 1 1 1 C1 ? bmse000740 5 7 1 3.645 1 1 1 1 H20 ? bmse000740 5 7 1 3.645 1 1 1 1 H21 ? bmse000740 5 7 1 3.645 1 1 1 1 H18 ? bmse000740 5 7 1 3.645 1 1 1 1 H19 ? bmse000740 5 7 1 3.645 1 1 1 1 H17 ? bmse000740 5 7 2 85.457 1 1 1 1 C7 ? bmse000740 5 8 1 3.809 1 1 1 1 H20 ? bmse000740 5 8 1 3.809 1 1 1 1 H21 ? bmse000740 5 8 1 3.809 1 1 1 1 H18 ? bmse000740 5 8 1 3.809 1 1 1 1 H19 ? bmse000740 5 8 1 3.809 1 1 1 1 H17 ? bmse000740 5 8 2 85.545 1 1 1 1 C7 ? bmse000740 5 9 1 3.326 1 1 1 1 H22 ? bmse000740 5 9 2 74.720 1 1 1 1 C5 ? bmse000740 5 9 2 74.720 1 1 1 1 C6 ? bmse000740 5 10 1 3.750 1 1 1 1 H20 ? bmse000740 5 10 1 3.750 1 1 1 1 H21 ? bmse000740 5 10 1 3.750 1 1 1 1 H18 ? bmse000740 5 10 1 3.750 1 1 1 1 H19 ? bmse000740 5 10 1 3.750 1 1 1 1 H17 ? bmse000740 5 10 2 74.853 1 1 1 1 C5 ? bmse000740 5 10 2 74.853 1 1 1 1 C6 ? bmse000740 5 11 1 3.641 1 1 1 1 H20 ? bmse000740 5 11 1 3.641 1 1 1 1 H21 ? bmse000740 5 11 1 3.641 1 1 1 1 H18 ? bmse000740 5 11 1 3.641 1 1 1 1 H19 ? bmse000740 5 11 1 3.641 1 1 1 1 H17 ? bmse000740 5 11 2 73.173 1 1 1 1 C3 ? bmse000740 5 11 2 73.173 1 1 1 1 C4 ? bmse000740 5 11 2 73.173 1 1 1 1 C2 ? bmse000740 5 12 1 3.324 1 1 1 1 H22 ? bmse000740 5 12 2 72.575 1 1 1 1 C5 ? bmse000740 5 12 2 72.575 1 1 1 1 C6 ? bmse000740 5 13 1 3.808 1 1 1 1 H20 ? bmse000740 5 13 1 3.808 1 1 1 1 H21 ? bmse000740 5 13 1 3.808 1 1 1 1 H18 ? bmse000740 5 13 1 3.808 1 1 1 1 H19 ? bmse000740 5 13 1 3.808 1 1 1 1 H17 ? bmse000740 5 13 2 74.276 1 1 1 1 C3 ? bmse000740 5 13 2 74.276 1 1 1 1 C4 ? bmse000740 5 13 2 74.276 1 1 1 1 C2 ? bmse000740 5 14 1 4.005 1 1 1 1 H20 ? bmse000740 5 14 1 4.005 1 1 1 1 H21 ? bmse000740 5 14 1 4.005 1 1 1 1 H18 ? bmse000740 5 14 1 4.005 1 1 1 1 H19 ? bmse000740 5 14 1 4.005 1 1 1 1 H17 ? bmse000740 5 14 2 72.578 1 1 1 1 C5 ? bmse000740 5 14 2 72.578 1 1 1 1 C6 ? bmse000740 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000740 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000740 6 2 C 13 'Full C' ? bmse000740 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000740 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000740 6 2 bmse000740 6 3 bmse000740 6 4 bmse000740 6 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 3.581 LR bmse000740 6 1 2 85.319 LR bmse000740 6 2 1 3.334 LR bmse000740 6 2 2 74.740 LR bmse000740 6 3 1 3.335 LR bmse000740 6 3 2 72.579 LR bmse000740 6 4 1 3.335 LR bmse000740 6 4 2 62.460 LR bmse000740 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _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 3.581 1 1 1 1 H16 bmse000740 6 1 1 3.581 1 1 1 1 H15 bmse000740 6 1 1 3.581 1 1 1 1 H14 bmse000740 6 1 2 85.319 1 1 1 1 C7 bmse000740 6 2 1 3.334 1 1 1 1 H22 bmse000740 6 2 2 74.740 1 1 1 1 C5 bmse000740 6 2 2 74.740 1 1 1 1 C6 bmse000740 6 3 1 3.335 1 1 1 1 H22 bmse000740 6 3 2 72.579 1 1 1 1 C5 bmse000740 6 3 2 72.579 1 1 1 1 C6 bmse000740 6 4 1 3.335 1 1 1 1 H22 bmse000740 6 4 2 62.460 1 1 1 1 C1 bmse000740 6 stop_ save_