data_bmse000015 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000015 _Entry.Title D_glucose _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2013-03-26 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000015 _Entry.BMRB_internal_directory_name D_glucose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000015 2 Mark Anderson M. E. bmse000015 3 John Markley J. L. bmse000015 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 bmse000015 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000015 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 36 bmse000015 '1H chemical shifts' 44 bmse000015 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000015 2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000015 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000015 4 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000015 5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000015 6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000015 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000015 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000015 9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000015 10 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000015 11 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000015 12 2010-11-30 2006-02-23 update BMRB 'Added 2 PDB IDs to Chem_comp_db_link' bmse000015 13 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000015 14 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000015 15 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000015 16 2011-04-20 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000015 17 2011-04-20 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000015 18 2011-04-29 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000015 19 2011-07-08 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000015 20 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000015 21 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000015 22 2012-07-18 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000015 23 2012-07-18 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000015 24 2012-07-19 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000015 25 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000015 26 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000015 27 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164867 to database loop' bmse000015 28 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000015 29 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000015 30 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000015 31 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000015 32 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000015 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000015 _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. bmse000015 1 2 T. Barrett T. ? bmse000015 1 3 D. Benson D. A. bmse000015 1 4 S. Bryant S. H. bmse000015 1 5 K. Canese K. ? bmse000015 1 6 V. Chetvenin V. ? bmse000015 1 7 D. Church D. M. bmse000015 1 8 M. DiCuccio M. ? bmse000015 1 9 R. Edgar R. ? bmse000015 1 10 S. Federhen S. ? bmse000015 1 11 L. Geer L. Y. bmse000015 1 12 W. Helmberg W. ? bmse000015 1 13 Y. Kapustin Y. ? bmse000015 1 14 D. Kenton D. L. bmse000015 1 15 O. Khovayko O. ? bmse000015 1 16 D. Lipman D. J. bmse000015 1 17 T. Madden T. L. bmse000015 1 18 D. Maglott D. R. bmse000015 1 19 J. Ostell J. ? bmse000015 1 20 K. Pruitt K. D. bmse000015 1 21 G. Schuler G. D. bmse000015 1 22 L. Schriml L. M. bmse000015 1 23 E. Sequeira E. ? bmse000015 1 24 S. Sherry S. T. bmse000015 1 25 K. Sirotkin K. ? bmse000015 1 26 A. Souvorov A. ? bmse000015 1 27 G. Starchenko G. ? bmse000015 1 28 T. Suzek T. O. bmse000015 1 29 R. Tatusov R. ? bmse000015 1 30 T. Tatusova T. A. bmse000015 1 31 L. Bagner L. ? bmse000015 1 32 E. Yaschenko E. ? bmse000015 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000015 _Assembly.ID 1 _Assembly.Name D-(+)-Glucose _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_glucose 1 $D_glucose yes native no no bmse000015 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D_glucose _Entity.Sf_category entity _Entity.Sf_framecode D_glucose _Entity.Entry_ID bmse000015 _Entity.ID 1 _Entity.Name D-(+)-Glucose _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 bmse000015 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 bmse000015 _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_glucose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000015 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 bmse000015 _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_glucose 'chemical synthesis' bmse000015 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 bmse000015 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-(+)-Glucose _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O6' _Chem_comp.Formula_weight 180.1558800000 _Chem_comp.Formula_mono_iso_wt_nat 180.063388118 _Chem_comp.Formula_mono_iso_wt_13C 186.083517145 _Chem_comp.Formula_mono_iso_wt_15N 180.063388118 _Chem_comp.Formula_mono_iso_wt_13C_15N 186.083517145 _Chem_comp.Image_file_name bmse000015.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000015.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 D-Glucose synonym bmse000015 1 Glucose synonym bmse000015 1 .alpha.-D-Glucose synonym bmse000015 1 alpha-Dextrose synonym bmse000015 1 alpha-D-Glucopyranose synonym bmse000015 1 alpha-D-Glucose synonym bmse000015 1 Dextrose synonym bmse000015 1 D-gluco-hexose synonym bmse000015 1 D-gluose synonym bmse000015 1 glucoses synonym bmse000015 1 'Grape sugar' synonym bmse000015 1 'Corn sugar' synonym bmse000015 1 D-(3H)Glucose synonym bmse000015 1 D-Glucose-1-C-t synonym bmse000015 1 'D-Glucose-5-C-tD-glucose [MeSH: Glucose]' synonym bmse000015 1 'Glucopyranose, alpha-D-' synonym bmse000015 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/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 ; INCHI na na bmse000015 1 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 INCHI ALATIS 3.003 bmse000015 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 (2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol IUPAC bmse000015 1 (2S,3R,4S,5R,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol IUPAC_TRADITIONAL bmse000015 1 (2S,3R,4S,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol IUPAC_CAS bmse000015 1 (2S,3R,4S,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol IUPAC_OPENEYE bmse000015 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O bmse000015 1 canonical C(C1C(C(C(C(O1)O)O)O)O)O bmse000015 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 C6 C 3.4030 0.5000 1 bmse000015 1 C5 C 3.4030 -0.5000 2 bmse000015 1 C4 C 4.2690 -1.0000 3 bmse000015 1 C3 C 5.1350 -0.5000 4 bmse000015 1 C2 C 5.1350 0.5000 5 bmse000015 1 C1 C 6.0010 1.0000 6 bmse000015 1 O11 O 2.5369 1.0000 7 bmse000015 1 O10 O 2.5369 -1.0000 8 bmse000015 1 O9 O 4.2690 -2.0000 9 bmse000015 1 O8 O 6.0010 -1.0000 10 bmse000015 1 O12 O 4.2690 1.0000 11 bmse000015 1 O7 O 6.0010 2.0000 12 bmse000015 1 H19 H 2.8660 0.1900 13 bmse000015 1 H18 H 3.4030 -1.1200 14 bmse000015 1 H17 H 4.8059 -1.3100 15 bmse000015 1 H16 H 5.1350 -1.1200 16 bmse000015 1 H15 H 5.1350 1.1200 17 bmse000015 1 H13 H 6.2131 0.4174 18 bmse000015 1 H14 H 6.6116 1.1077 19 bmse000015 1 H24 H 2.5369 1.6200 20 bmse000015 1 H23 H 2.0000 -0.6900 21 bmse000015 1 H22 H 3.7321 -2.3100 22 bmse000015 1 H21 H 6.5380 -0.6900 23 bmse000015 1 H20 H 6.5380 2.3100 24 bmse000015 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C6 C1 BMRB bmse000015 1 C5 C2 BMRB bmse000015 1 C4 C3 BMRB bmse000015 1 C3 C4 BMRB bmse000015 1 C2 C5 BMRB bmse000015 1 C1 C6 BMRB bmse000015 1 O11 O7 BMRB bmse000015 1 O10 O8 BMRB bmse000015 1 O9 O9 BMRB bmse000015 1 O8 O10 BMRB bmse000015 1 O12 O11 BMRB bmse000015 1 O7 O12 BMRB bmse000015 1 H19 H13 BMRB bmse000015 1 H18 H14 BMRB bmse000015 1 H17 H15 BMRB bmse000015 1 H16 H16 BMRB bmse000015 1 H15 H17 BMRB bmse000015 1 H13 H18 BMRB bmse000015 1 H14 H19 BMRB bmse000015 1 H24 H20 BMRB bmse000015 1 H23 H21 BMRB bmse000015 1 H22 H22 BMRB bmse000015 1 H21 H23 BMRB bmse000015 1 H20 H24 BMRB bmse000015 1 C6 C6 ALATIS bmse000015 1 C5 C5 ALATIS bmse000015 1 C4 C4 ALATIS bmse000015 1 C3 C3 ALATIS bmse000015 1 C2 C2 ALATIS bmse000015 1 C1 C1 ALATIS bmse000015 1 O11 O11 ALATIS bmse000015 1 O10 O10 ALATIS bmse000015 1 O9 O9 ALATIS bmse000015 1 O8 O8 ALATIS bmse000015 1 O12 O12 ALATIS bmse000015 1 O7 O7 ALATIS bmse000015 1 H19 H19 ALATIS bmse000015 1 H18 H18 ALATIS bmse000015 1 H17 H17 ALATIS bmse000015 1 H16 H16 ALATIS bmse000015 1 H15 H15 ALATIS bmse000015 1 H13 H13 ALATIS bmse000015 1 H14 H14 ALATIS bmse000015 1 H24 H24 ALATIS bmse000015 1 H23 H23 ALATIS bmse000015 1 H22 H22 ALATIS bmse000015 1 H21 H21 ALATIS bmse000015 1 H20 H20 ALATIS bmse000015 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 C6 C5 bmse000015 1 2 covalent SING C6 O11 bmse000015 1 3 covalent SING C6 O12 bmse000015 1 4 covalent SING C6 H19 bmse000015 1 5 covalent SING C5 C4 bmse000015 1 6 covalent SING C5 O10 bmse000015 1 7 covalent SING C5 H18 bmse000015 1 8 covalent SING C4 C3 bmse000015 1 9 covalent SING C4 O9 bmse000015 1 10 covalent SING C4 H17 bmse000015 1 11 covalent SING C3 C2 bmse000015 1 12 covalent SING C3 O8 bmse000015 1 13 covalent SING C3 H16 bmse000015 1 14 covalent SING C2 C1 bmse000015 1 15 covalent SING C2 O12 bmse000015 1 16 covalent SING C2 H15 bmse000015 1 17 covalent SING C1 O7 bmse000015 1 18 covalent SING C1 H13 bmse000015 1 19 covalent SING C1 H14 bmse000015 1 20 covalent SING O11 H24 bmse000015 1 21 covalent SING O10 H23 bmse000015 1 22 covalent SING O9 H22 bmse000015 1 23 covalent SING O8 H21 bmse000015 1 24 covalent SING O7 H20 bmse000015 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 85164867 sid D-(+)-Glucose 'matching entry' bmse000015 1 no PubChem 656040 sid D-(+)-Glucose 'matching entry' bmse000015 1 no PubChem 3565 sid D-(+)-Glucose 'matching entry' bmse000015 1 no PubChem 79025 cid D-(+)-Glucose 'matching entry' bmse000015 1 no PubChem 107526 cid D-(+)-Glucose 'matching entry' bmse000015 1 no KEGG C00267 'compound ID' D-(+)-Glucose 'matching entry' bmse000015 1 no 'CAS Registry' 492-62-6 'registry number' D-(+)-Glucose 'matching entry' bmse000015 1 no CHEBI 17925 ? D-(+)-Glucose 'matching entry' bmse000015 1 no EINECS 207-757-8 ? D-(+)-Glucose 'matching entry' bmse000015 1 no PDB AGC 'Chemical Component' D-(+)-Glucose 'matching entry' bmse000015 1 no PDB GLC 'Chemical Component' D-(+)-Glucose 'matching entry' bmse000015 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 bmse000015 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000015 _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.Entry_ID _Sample_component.Sample_ID 1 D-Glucose 'natural abundance' 1 $D_glucose Solute 100 mM sigma D-Glucose bmse000015 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000015 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000015 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000015 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000015 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000015 _Sample.ID 2 _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.Entry_ID _Sample_component.Sample_ID 1 D-Glucose 'natural abundance' 1 $D_glucose Solute 0.5 mM sigma D-Glucose bmse000015 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000015 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000015 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000015 2 5 DSS ? ? ? Reference 0.0005 % ? ? bmse000015 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000015 _Sample.ID 3 _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.Entry_ID _Sample_component.Sample_ID 1 D-Glucose 'natural abundance' 1 $D_glucose Solute 2.0 mM sigma D-Glucose bmse000015 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000015 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000015 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000015 3 5 DSS ? ? ? Reference 0.002 % ? ? bmse000015 3 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 bmse000015 _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 bmse000015 1 temperature 298 K bmse000015 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000015 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000015 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000015 1 Processing bmse000015 1 'Data analysis' bmse000015 1 'Peak picking' bmse000015 1 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 bmse000015 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000015 _NMR_spectrometer.ID 2 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000015 _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, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000015 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000015 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000015 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000015 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000015 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000015 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000015 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000015 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000015 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000015 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000015 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 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000015 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000015 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000015 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000015 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000015 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000015 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000015 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000015 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000015 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000015 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000015 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000015 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000015 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000015 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000015 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000015 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000015 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000015 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000015 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000015 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000015 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000015 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000015 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000015 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000015 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000015 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000015 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000015 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000015 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000015 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000015 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000015 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000015 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000015 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 bmse000015 _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 bmse000015 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000015 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 bmse000015 _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, 0.5 mM' 1 $sample_1 bmse000015 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000015 1 3 '1D 1H' 1 $sample_1 bmse000015 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000015 1 5 '1D 13C' 1 $sample_1 bmse000015 1 6 '1D DEPT90' 1 $sample_1 bmse000015 1 7 '1D DEPT135' 1 $sample_1 bmse000015 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000015 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000015 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000015 1 11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000015 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 bmse000015 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 C6 C 13 98.643 1 C1 bmse000015 1 2 1 1 1 C6 C 13 94.826 1 C1 bmse000015 1 3 1 1 1 C5 C 13 78.690 4 C2 bmse000015 1 4 1 1 1 C5 C 13 78.474 4 C2 bmse000015 1 5 1 1 1 C5 C 13 76.854 4 C2 bmse000015 1 6 1 1 1 C5 C 13 75.480 4 C2 bmse000015 1 7 1 1 1 C5 C 13 74.202 4 C2 bmse000015 1 8 1 1 1 C5 C 13 74.166 4 C2 bmse000015 1 9 1 1 1 C5 C 13 72.352 4 C2 bmse000015 1 10 1 1 1 C5 C 13 72.309 4 C2 bmse000015 1 11 1 1 1 C4 C 13 78.690 4 C3 bmse000015 1 12 1 1 1 C4 C 13 78.474 4 C3 bmse000015 1 13 1 1 1 C4 C 13 76.854 4 C3 bmse000015 1 14 1 1 1 C4 C 13 75.480 4 C3 bmse000015 1 15 1 1 1 C4 C 13 74.202 4 C3 bmse000015 1 16 1 1 1 C4 C 13 74.166 4 C3 bmse000015 1 17 1 1 1 C4 C 13 72.352 4 C3 bmse000015 1 18 1 1 1 C4 C 13 72.309 4 C3 bmse000015 1 19 1 1 1 C3 C 13 78.690 4 C4 bmse000015 1 20 1 1 1 C3 C 13 78.474 4 C4 bmse000015 1 21 1 1 1 C3 C 13 76.854 4 C4 bmse000015 1 22 1 1 1 C3 C 13 75.480 4 C4 bmse000015 1 23 1 1 1 C3 C 13 74.202 4 C4 bmse000015 1 24 1 1 1 C3 C 13 74.166 4 C4 bmse000015 1 25 1 1 1 C3 C 13 72.352 4 C4 bmse000015 1 26 1 1 1 C3 C 13 72.309 4 C4 bmse000015 1 27 1 1 1 C2 C 13 78.690 4 C5 bmse000015 1 28 1 1 1 C2 C 13 78.474 4 C5 bmse000015 1 29 1 1 1 C2 C 13 76.854 4 C5 bmse000015 1 30 1 1 1 C2 C 13 75.480 4 C5 bmse000015 1 31 1 1 1 C2 C 13 74.202 4 C5 bmse000015 1 32 1 1 1 C2 C 13 74.166 4 C5 bmse000015 1 33 1 1 1 C2 C 13 72.352 4 C5 bmse000015 1 34 1 1 1 C2 C 13 72.309 4 C5 bmse000015 1 35 1 1 1 C1 C 13 63.454 1 C6 bmse000015 1 36 1 1 1 C1 C 13 63.284 1 C6 bmse000015 1 37 1 1 1 H19 H 1 5.222 1 H13 bmse000015 1 38 1 1 1 H19 H 1 4.636 1 H13 bmse000015 1 39 1 1 1 H18 H 1 3.887 4 H14 bmse000015 1 40 1 1 1 H18 H 1 3.828 4 H14 bmse000015 1 41 1 1 1 H18 H 1 3.726 4 H14 bmse000015 1 42 1 1 1 H18 H 1 3.517 4 H14 bmse000015 1 43 1 1 1 H18 H 1 3.459 4 H14 bmse000015 1 44 1 1 1 H18 H 1 3.401 4 H14 bmse000015 1 45 1 1 1 H18 H 1 3.232 4 H14 bmse000015 1 46 1 1 1 H17 H 1 3.887 4 H15 bmse000015 1 47 1 1 1 H17 H 1 3.828 4 H15 bmse000015 1 48 1 1 1 H17 H 1 3.726 4 H15 bmse000015 1 49 1 1 1 H17 H 1 3.517 4 H15 bmse000015 1 50 1 1 1 H17 H 1 3.459 4 H15 bmse000015 1 51 1 1 1 H17 H 1 3.401 4 H15 bmse000015 1 52 1 1 1 H17 H 1 3.232 4 H15 bmse000015 1 53 1 1 1 H16 H 1 3.887 4 H16 bmse000015 1 54 1 1 1 H16 H 1 3.828 4 H16 bmse000015 1 55 1 1 1 H16 H 1 3.726 4 H16 bmse000015 1 56 1 1 1 H16 H 1 3.517 4 H16 bmse000015 1 57 1 1 1 H16 H 1 3.459 4 H16 bmse000015 1 58 1 1 1 H16 H 1 3.401 4 H16 bmse000015 1 59 1 1 1 H16 H 1 3.232 4 H16 bmse000015 1 60 1 1 1 H15 H 1 3.887 4 H17 bmse000015 1 61 1 1 1 H15 H 1 3.828 4 H17 bmse000015 1 62 1 1 1 H15 H 1 3.726 4 H17 bmse000015 1 63 1 1 1 H15 H 1 3.517 4 H17 bmse000015 1 64 1 1 1 H15 H 1 3.459 4 H17 bmse000015 1 65 1 1 1 H15 H 1 3.401 4 H17 bmse000015 1 66 1 1 1 H15 H 1 3.232 4 H17 bmse000015 1 67 1 1 1 H13 H 1 3.887 4 H18 bmse000015 1 68 1 1 1 H13 H 1 3.828 4 H18 bmse000015 1 69 1 1 1 H13 H 1 3.726 4 H18 bmse000015 1 70 1 1 1 H13 H 1 3.517 4 H18 bmse000015 1 71 1 1 1 H13 H 1 3.459 4 H18 bmse000015 1 72 1 1 1 H13 H 1 3.401 4 H18 bmse000015 1 73 1 1 1 H13 H 1 3.232 4 H18 bmse000015 1 74 1 1 1 H14 H 1 3.887 4 H19 bmse000015 1 75 1 1 1 H14 H 1 3.828 4 H19 bmse000015 1 76 1 1 1 H14 H 1 3.726 4 H19 bmse000015 1 77 1 1 1 H14 H 1 3.517 4 H19 bmse000015 1 78 1 1 1 H14 H 1 3.459 4 H19 bmse000015 1 79 1 1 1 H14 H 1 3.401 4 H19 bmse000015 1 80 1 1 1 H14 H 1 3.232 4 H19 bmse000015 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 3 bmse000015 1 1 11 bmse000015 1 1 19 bmse000015 1 1 27 bmse000015 1 2 4 bmse000015 1 2 12 bmse000015 1 2 20 bmse000015 1 2 28 bmse000015 1 3 5 bmse000015 1 3 13 bmse000015 1 3 21 bmse000015 1 3 29 bmse000015 1 4 6 bmse000015 1 4 14 bmse000015 1 4 22 bmse000015 1 4 30 bmse000015 1 5 7 bmse000015 1 5 15 bmse000015 1 5 23 bmse000015 1 5 31 bmse000015 1 6 8 bmse000015 1 6 16 bmse000015 1 6 24 bmse000015 1 6 32 bmse000015 1 7 9 bmse000015 1 7 17 bmse000015 1 7 25 bmse000015 1 7 33 bmse000015 1 8 10 bmse000015 1 8 18 bmse000015 1 8 26 bmse000015 1 8 34 bmse000015 1 9 39 bmse000015 1 9 46 bmse000015 1 9 53 bmse000015 1 9 60 bmse000015 1 9 67 bmse000015 1 9 74 bmse000015 1 10 40 bmse000015 1 10 47 bmse000015 1 10 54 bmse000015 1 10 61 bmse000015 1 10 68 bmse000015 1 10 75 bmse000015 1 11 41 bmse000015 1 11 48 bmse000015 1 11 55 bmse000015 1 11 62 bmse000015 1 11 69 bmse000015 1 11 76 bmse000015 1 12 42 bmse000015 1 12 49 bmse000015 1 12 56 bmse000015 1 12 63 bmse000015 1 12 70 bmse000015 1 12 77 bmse000015 1 13 43 bmse000015 1 13 50 bmse000015 1 13 57 bmse000015 1 13 64 bmse000015 1 13 71 bmse000015 1 13 78 bmse000015 1 14 44 bmse000015 1 14 51 bmse000015 1 14 58 bmse000015 1 14 65 bmse000015 1 14 72 bmse000015 1 14 79 bmse000015 1 15 45 bmse000015 1 15 52 bmse000015 1 15 59 bmse000015 1 15 66 bmse000015 1 15 73 bmse000015 1 15 80 bmse000015 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000015 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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, 0.5 mM' _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 bmse000015 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 bmse000015 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000015 1 2 bmse000015 1 3 bmse000015 1 4 bmse000015 1 5 bmse000015 1 6 bmse000015 1 7 bmse000015 1 8 bmse000015 1 9 bmse000015 1 10 bmse000015 1 11 bmse000015 1 12 bmse000015 1 13 bmse000015 1 14 bmse000015 1 15 bmse000015 1 16 bmse000015 1 17 bmse000015 1 18 bmse000015 1 19 bmse000015 1 20 bmse000015 1 21 bmse000015 1 22 bmse000015 1 23 bmse000015 1 24 bmse000015 1 25 bmse000015 1 26 bmse000015 1 27 bmse000015 1 28 bmse000015 1 29 bmse000015 1 30 bmse000015 1 31 bmse000015 1 32 bmse000015 1 33 bmse000015 1 34 bmse000015 1 35 bmse000015 1 36 bmse000015 1 37 bmse000015 1 38 bmse000015 1 39 bmse000015 1 40 bmse000015 1 41 bmse000015 1 42 bmse000015 1 43 bmse000015 1 44 bmse000015 1 45 bmse000015 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.74 Height bmse000015 1 2 1.75 Height bmse000015 1 3 3.26 Height bmse000015 1 4 3.37 Height bmse000015 1 5 1.95 Height bmse000015 1 6 2.11 Height bmse000015 1 7 2.64 Height bmse000015 1 8 2.69 Height bmse000015 1 9 0.96 Height bmse000015 1 10 1.54 Height bmse000015 1 11 0.84 Height bmse000015 1 12 0.67 Height bmse000015 1 13 3.01 Height bmse000015 1 14 0.80 Height bmse000015 1 15 1.20 Height bmse000015 1 16 1.40 Height bmse000015 1 17 1.05 Height bmse000015 1 18 2.45 Height bmse000015 1 19 2.74 Height bmse000015 1 20 2.47 Height bmse000015 1 21 2.03 Height bmse000015 1 22 1.25 Height bmse000015 1 23 1.57 Height bmse000015 1 24 1.53 Height bmse000015 1 25 1.27 Height bmse000015 1 26 1.27 Height bmse000015 1 27 1.63 Height bmse000015 1 28 4.08 Height bmse000015 1 29 1.24 Height bmse000015 1 30 1.08 Height bmse000015 1 31 3.43 Height bmse000015 1 32 1.73 Height bmse000015 1 33 1.73 Height bmse000015 1 34 1.58 Height bmse000015 1 35 1.43 Height bmse000015 1 36 1.09 Height bmse000015 1 37 3.39 Height bmse000015 1 38 1.88 Height bmse000015 1 39 2.88 Height bmse000015 1 40 1.02 Height bmse000015 1 41 1.17 Height bmse000015 1 42 2.07 Height bmse000015 1 43 2.40 Height bmse000015 1 44 2.18 Height bmse000015 1 45 1.70 Height bmse000015 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 5.2265 bmse000015 1 2 1 5.2190 bmse000015 1 3 1 4.6441 bmse000015 1 4 1 4.6281 bmse000015 1 5 1 3.9013 bmse000015 1 6 1 3.8971 bmse000015 1 7 1 3.8767 bmse000015 1 8 1 3.8725 bmse000015 1 9 1 3.8444 bmse000015 1 10 1 3.8400 bmse000015 1 11 1 3.8318 bmse000015 1 12 1 3.8273 bmse000015 1 13 1 3.8194 bmse000015 1 14 1 3.8075 bmse000015 1 15 1 3.7726 bmse000015 1 16 1 3.7613 bmse000015 1 17 1 3.7475 bmse000015 1 18 1 3.7306 bmse000015 1 19 1 3.7191 bmse000015 1 20 1 3.7055 bmse000015 1 21 1 3.6945 bmse000015 1 22 1 3.6844 bmse000015 1 23 1 3.5372 bmse000015 1 24 1 3.5296 bmse000015 1 25 1 3.5175 bmse000015 1 26 1 3.5099 bmse000015 1 27 1 3.4975 bmse000015 1 28 1 3.4794 bmse000015 1 29 1 3.4748 bmse000015 1 30 1 3.4704 bmse000015 1 31 1 3.4608 bmse000015 1 32 1 3.4553 bmse000015 1 33 1 3.4508 bmse000015 1 34 1 3.4436 bmse000015 1 35 1 3.4394 bmse000015 1 36 1 3.4197 bmse000015 1 37 1 3.4083 bmse000015 1 38 1 3.4008 bmse000015 1 39 1 3.3899 bmse000015 1 40 1 3.3819 bmse000015 1 41 1 3.3708 bmse000015 1 42 1 3.2515 bmse000015 1 43 1 3.2354 bmse000015 1 44 1 3.2331 bmse000015 1 45 1 3.2170 bmse000015 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000015 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _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 bmse000015 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 bmse000015 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000015 2 2 bmse000015 2 3 bmse000015 2 4 bmse000015 2 5 bmse000015 2 6 bmse000015 2 7 bmse000015 2 8 bmse000015 2 9 bmse000015 2 10 bmse000015 2 11 bmse000015 2 12 bmse000015 2 13 bmse000015 2 14 bmse000015 2 15 bmse000015 2 16 bmse000015 2 17 bmse000015 2 18 bmse000015 2 19 bmse000015 2 20 bmse000015 2 21 bmse000015 2 22 bmse000015 2 23 bmse000015 2 24 bmse000015 2 25 bmse000015 2 26 bmse000015 2 27 bmse000015 2 28 bmse000015 2 29 bmse000015 2 30 bmse000015 2 31 bmse000015 2 32 bmse000015 2 33 bmse000015 2 34 bmse000015 2 35 bmse000015 2 36 bmse000015 2 37 bmse000015 2 38 bmse000015 2 39 bmse000015 2 40 bmse000015 2 41 bmse000015 2 42 bmse000015 2 43 bmse000015 2 44 bmse000015 2 45 bmse000015 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 6.06 Height bmse000015 2 2 6.14 Height bmse000015 2 3 11.24 Height bmse000015 2 4 11.62 Height bmse000015 2 5 6.91 Height bmse000015 2 6 7.33 Height bmse000015 2 7 9.33 Height bmse000015 2 8 9.29 Height bmse000015 2 9 3.49 Height bmse000015 2 10 5.43 Height bmse000015 2 11 2.99 Height bmse000015 2 12 2.39 Height bmse000015 2 13 10.79 Height bmse000015 2 14 2.82 Height bmse000015 2 15 4.27 Height bmse000015 2 16 4.91 Height bmse000015 2 17 3.66 Height bmse000015 2 18 8.56 Height bmse000015 2 19 9.47 Height bmse000015 2 20 9.06 Height bmse000015 2 21 7.10 Height bmse000015 2 22 4.25 Height bmse000015 2 23 5.39 Height bmse000015 2 24 5.21 Height bmse000015 2 25 4.37 Height bmse000015 2 26 4.33 Height bmse000015 2 27 5.58 Height bmse000015 2 28 14.03 Height bmse000015 2 29 4.36 Height bmse000015 2 30 3.77 Height bmse000015 2 31 11.92 Height bmse000015 2 32 6.00 Height bmse000015 2 33 5.92 Height bmse000015 2 34 5.54 Height bmse000015 2 35 4.96 Height bmse000015 2 36 3.75 Height bmse000015 2 37 11.65 Height bmse000015 2 38 6.60 Height bmse000015 2 39 10.04 Height bmse000015 2 40 3.52 Height bmse000015 2 41 4.04 Height bmse000015 2 42 6.98 Height bmse000015 2 43 8.35 Height bmse000015 2 44 7.23 Height bmse000015 2 45 5.73 Height bmse000015 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 5.2260 bmse000015 2 2 1 5.2185 bmse000015 2 3 1 4.6436 bmse000015 2 4 1 4.6277 bmse000015 2 5 1 3.9012 bmse000015 2 6 1 3.8970 bmse000015 2 7 1 3.8765 bmse000015 2 8 1 3.8724 bmse000015 2 9 1 3.8442 bmse000015 2 10 1 3.8400 bmse000015 2 11 1 3.8317 bmse000015 2 12 1 3.8272 bmse000015 2 13 1 3.8193 bmse000015 2 14 1 3.8074 bmse000015 2 15 1 3.7722 bmse000015 2 16 1 3.7608 bmse000015 2 17 1 3.7470 bmse000015 2 18 1 3.7301 bmse000015 2 19 1 3.7187 bmse000015 2 20 1 3.7049 bmse000015 2 21 1 3.6940 bmse000015 2 22 1 3.6840 bmse000015 2 23 1 3.5367 bmse000015 2 24 1 3.5292 bmse000015 2 25 1 3.5171 bmse000015 2 26 1 3.5095 bmse000015 2 27 1 3.4970 bmse000015 2 28 1 3.4788 bmse000015 2 29 1 3.4746 bmse000015 2 30 1 3.4701 bmse000015 2 31 1 3.4602 bmse000015 2 32 1 3.4550 bmse000015 2 33 1 3.4506 bmse000015 2 34 1 3.4433 bmse000015 2 35 1 3.4391 bmse000015 2 36 1 3.4192 bmse000015 2 37 1 3.4078 bmse000015 2 38 1 3.4003 bmse000015 2 39 1 3.3894 bmse000015 2 40 1 3.3815 bmse000015 2 41 1 3.3703 bmse000015 2 42 1 3.2510 bmse000015 2 43 1 3.2348 bmse000015 2 44 1 3.2326 bmse000015 2 45 1 3.2164 bmse000015 2 stop_ save_ 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 bmse000015 _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 3 _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 bmse000015 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 bmse000015 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000015 3 2 bmse000015 3 3 bmse000015 3 4 bmse000015 3 5 bmse000015 3 6 bmse000015 3 7 bmse000015 3 8 bmse000015 3 9 bmse000015 3 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 0.53 ? integration bmse000015 3 2 0.87 ? integration bmse000015 3 3 1.32 ? integration bmse000015 3 4 1.53 ? integration bmse000015 3 5 2.73 ? integration bmse000015 3 6 0.94 ? integration bmse000015 3 7 2.29 ? integration bmse000015 3 8 1.85 ? integration bmse000015 3 9 1 0.5 integration bmse000015 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 5.222 d bmse000015 3 2 1 4.636 d bmse000015 3 3 1 3.887 dd bmse000015 3 4 1 3.828 m bmse000015 3 5 1 3.726 m bmse000015 3 6 1 3.517 m bmse000015 3 7 1 3.459 m bmse000015 3 8 1 3.401 m bmse000015 3 9 1 3.232 t bmse000015 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 5.222 1 1 1 1 H19 bmse000015 3 2 1 4.636 1 1 1 1 H19 bmse000015 3 3 1 3.887 1 1 1 1 H13 bmse000015 3 3 1 3.887 1 1 1 1 H14 bmse000015 3 4 1 3.828 1 1 1 1 H18 bmse000015 3 4 1 3.828 1 1 1 1 H17 bmse000015 3 4 1 3.828 1 1 1 1 H16 bmse000015 3 4 1 3.828 1 1 1 1 H15 bmse000015 3 4 1 3.828 1 1 1 1 H13 bmse000015 3 4 1 3.828 1 1 1 1 H14 bmse000015 3 5 1 3.726 1 1 1 1 H18 bmse000015 3 5 1 3.726 1 1 1 1 H17 bmse000015 3 5 1 3.726 1 1 1 1 H16 bmse000015 3 5 1 3.726 1 1 1 1 H15 bmse000015 3 5 1 3.726 1 1 1 1 H13 bmse000015 3 5 1 3.726 1 1 1 1 H14 bmse000015 3 6 1 3.517 1 1 1 1 H18 bmse000015 3 6 1 3.517 1 1 1 1 H17 bmse000015 3 6 1 3.517 1 1 1 1 H16 bmse000015 3 6 1 3.517 1 1 1 1 H15 bmse000015 3 6 1 3.517 1 1 1 1 H13 bmse000015 3 6 1 3.517 1 1 1 1 H14 bmse000015 3 7 1 3.459 1 1 1 1 H18 bmse000015 3 7 1 3.459 1 1 1 1 H17 bmse000015 3 7 1 3.459 1 1 1 1 H16 bmse000015 3 7 1 3.459 1 1 1 1 H15 bmse000015 3 7 1 3.459 1 1 1 1 H13 bmse000015 3 7 1 3.459 1 1 1 1 H14 bmse000015 3 8 1 3.401 1 1 1 1 H18 bmse000015 3 8 1 3.401 1 1 1 1 H17 bmse000015 3 8 1 3.401 1 1 1 1 H16 bmse000015 3 8 1 3.401 1 1 1 1 H15 bmse000015 3 8 1 3.401 1 1 1 1 H13 bmse000015 3 8 1 3.401 1 1 1 1 H14 bmse000015 3 9 1 3.232 1 1 1 1 H18 bmse000015 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000015 3 2 bmse000015 3 3 bmse000015 3 4 bmse000015 3 5 bmse000015 3 6 bmse000015 3 7 bmse000015 3 8 bmse000015 3 9 bmse000015 3 10 bmse000015 3 11 bmse000015 3 12 bmse000015 3 13 bmse000015 3 14 bmse000015 3 15 bmse000015 3 16 bmse000015 3 17 bmse000015 3 18 bmse000015 3 19 bmse000015 3 20 bmse000015 3 21 bmse000015 3 22 bmse000015 3 23 bmse000015 3 24 bmse000015 3 25 bmse000015 3 26 bmse000015 3 27 bmse000015 3 28 bmse000015 3 29 bmse000015 3 30 bmse000015 3 31 bmse000015 3 32 bmse000015 3 33 bmse000015 3 34 bmse000015 3 35 bmse000015 3 36 bmse000015 3 37 bmse000015 3 38 bmse000015 3 39 bmse000015 3 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 22091644 Height bmse000015 3 2 22871752 Height bmse000015 3 3 37649096 Height bmse000015 3 4 38764536 Height bmse000015 3 5 26756758 Height bmse000015 3 6 28258892 Height bmse000015 3 7 36025140 Height bmse000015 3 8 37100004 Height bmse000015 3 9 22054120 Height bmse000015 3 10 13244983 Height bmse000015 3 11 12192428 Height bmse000015 3 12 42966580 Height bmse000015 3 13 16952574 Height bmse000015 3 14 17794632 Height bmse000015 3 15 13466107 Height bmse000015 3 16 31321650 Height bmse000015 3 17 35654884 Height bmse000015 3 18 36979356 Height bmse000015 3 19 25605332 Height bmse000015 3 20 15615703 Height bmse000015 3 21 18061364 Height bmse000015 3 22 17416700 Height bmse000015 3 23 15185325 Height bmse000015 3 24 15057272 Height bmse000015 3 25 18527420 Height bmse000015 3 26 49498664 Height bmse000015 3 27 46745444 Height bmse000015 3 28 25890126 Height bmse000015 3 29 22875548 Height bmse000015 3 30 20909980 Height bmse000015 3 31 14409463 Height bmse000015 3 32 41143748 Height bmse000015 3 33 27231504 Height bmse000015 3 34 38070764 Height bmse000015 3 35 14771610 Height bmse000015 3 36 14117419 Height bmse000015 3 37 22703342 Height bmse000015 3 38 31688710 Height bmse000015 3 39 18223838 Height bmse000015 3 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 5.225 bmse000015 3 2 1 5.218 bmse000015 3 3 1 4.643 bmse000015 3 4 1 4.627 bmse000015 3 5 1 3.900 bmse000015 3 6 1 3.897 bmse000015 3 7 1 3.876 bmse000015 3 8 1 3.872 bmse000015 3 9 1 3.840 bmse000015 3 10 1 3.831 bmse000015 3 11 1 3.827 bmse000015 3 12 1 3.818 bmse000015 3 13 1 3.771 bmse000015 3 14 1 3.760 bmse000015 3 15 1 3.746 bmse000015 3 16 1 3.729 bmse000015 3 17 1 3.718 bmse000015 3 18 1 3.702 bmse000015 3 19 1 3.693 bmse000015 3 20 1 3.683 bmse000015 3 21 1 3.536 bmse000015 3 22 1 3.529 bmse000015 3 23 1 3.516 bmse000015 3 24 1 3.509 bmse000015 3 25 1 3.495 bmse000015 3 26 1 3.477 bmse000015 3 27 1 3.459 bmse000015 3 28 1 3.450 bmse000015 3 29 1 3.443 bmse000015 3 30 1 3.440 bmse000015 3 31 1 3.418 bmse000015 3 32 1 3.407 bmse000015 3 33 1 3.399 bmse000015 3 34 1 3.388 bmse000015 3 35 1 3.381 bmse000015 3 36 1 3.369 bmse000015 3 37 1 3.250 bmse000015 3 38 1 3.233 bmse000015 3 39 1 3.215 bmse000015 3 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 bmse000015 _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 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 bmse000015 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 bmse000015 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000015 4 2 bmse000015 4 3 bmse000015 4 4 bmse000015 4 5 bmse000015 4 6 bmse000015 4 7 bmse000015 4 8 bmse000015 4 9 bmse000015 4 10 bmse000015 4 11 bmse000015 4 12 bmse000015 4 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 98.643 bmse000015 4 2 1 94.826 bmse000015 4 3 1 78.69 bmse000015 4 4 1 78.474 bmse000015 4 5 1 76.854 bmse000015 4 6 1 75.48 bmse000015 4 7 1 74.202 bmse000015 4 8 1 74.166 bmse000015 4 9 1 72.352 bmse000015 4 10 1 72.309 bmse000015 4 11 1 63.454 bmse000015 4 12 1 63.284 bmse000015 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 98.643 1 1 1 1 C6 bmse000015 4 2 1 94.826 1 1 1 1 C6 bmse000015 4 3 1 78.69 1 1 1 1 C5 bmse000015 4 3 1 78.69 1 1 1 1 C4 bmse000015 4 3 1 78.69 1 1 1 1 C3 bmse000015 4 3 1 78.69 1 1 1 1 C2 bmse000015 4 4 1 78.474 1 1 1 1 C5 bmse000015 4 4 1 78.474 1 1 1 1 C4 bmse000015 4 4 1 78.474 1 1 1 1 C3 bmse000015 4 4 1 78.474 1 1 1 1 C2 bmse000015 4 5 1 76.854 1 1 1 1 C5 bmse000015 4 6 1 75.48 1 1 1 1 C5 bmse000015 4 6 1 75.48 1 1 1 1 C4 bmse000015 4 6 1 75.48 1 1 1 1 C3 bmse000015 4 6 1 75.48 1 1 1 1 C2 bmse000015 4 7 1 74.202 1 1 1 1 C5 bmse000015 4 7 1 74.202 1 1 1 1 C4 bmse000015 4 7 1 74.202 1 1 1 1 C3 bmse000015 4 7 1 74.202 1 1 1 1 C2 bmse000015 4 8 1 74.166 1 1 1 1 C5 bmse000015 4 8 1 74.166 1 1 1 1 C4 bmse000015 4 8 1 74.166 1 1 1 1 C3 bmse000015 4 8 1 74.166 1 1 1 1 C2 bmse000015 4 9 1 72.352 1 1 1 1 C5 bmse000015 4 9 1 72.352 1 1 1 1 C4 bmse000015 4 9 1 72.352 1 1 1 1 C3 bmse000015 4 9 1 72.352 1 1 1 1 C2 bmse000015 4 10 1 72.309 1 1 1 1 C5 bmse000015 4 10 1 72.309 1 1 1 1 C4 bmse000015 4 10 1 72.309 1 1 1 1 C3 bmse000015 4 10 1 72.309 1 1 1 1 C2 bmse000015 4 11 1 63.454 1 1 1 1 C1 bmse000015 4 12 1 63.284 1 1 1 1 C1 bmse000015 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000015 4 2 bmse000015 4 3 bmse000015 4 4 bmse000015 4 5 bmse000015 4 6 bmse000015 4 7 bmse000015 4 8 bmse000015 4 9 bmse000015 4 10 bmse000015 4 11 bmse000015 4 12 bmse000015 4 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 171191648 Height bmse000015 4 2 104272616 Height bmse000015 4 3 180844864 Height bmse000015 4 4 176719728 Height bmse000015 4 5 174202528 Height bmse000015 4 6 102590552 Height bmse000015 4 7 99385392 Height bmse000015 4 8 101594776 Height bmse000015 4 9 108078080 Height bmse000015 4 10 179336880 Height bmse000015 4 11 130311600 Height bmse000015 4 12 90529432 Height bmse000015 4 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 98.664 bmse000015 4 2 1 94.847 bmse000015 4 3 1 78.710 bmse000015 4 4 1 78.493 bmse000015 4 5 1 76.875 bmse000015 4 6 1 75.500 bmse000015 4 7 1 74.224 bmse000015 4 8 1 74.188 bmse000015 4 9 1 72.372 bmse000015 4 10 1 72.329 bmse000015 4 11 1 63.472 bmse000015 4 12 1 63.302 bmse000015 4 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 bmse000015 _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 '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 bmse000015 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 bmse000015 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000015 5 2 bmse000015 5 3 bmse000015 5 4 bmse000015 5 5 bmse000015 5 6 bmse000015 5 7 bmse000015 5 8 bmse000015 5 9 bmse000015 5 10 bmse000015 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 98.642 bmse000015 5 2 1 94.825 bmse000015 5 3 1 78.688 bmse000015 5 4 1 78.473 bmse000015 5 5 1 76.853 bmse000015 5 6 1 75.477 bmse000015 5 7 1 74.201 bmse000015 5 8 1 74.165 bmse000015 5 9 1 72.35 bmse000015 5 10 1 72.308 bmse000015 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 98.642 1 1 1 1 C6 bmse000015 5 2 1 94.825 1 1 1 1 C6 bmse000015 5 3 1 78.688 1 1 1 1 C5 bmse000015 5 3 1 78.688 1 1 1 1 C4 bmse000015 5 3 1 78.688 1 1 1 1 C3 bmse000015 5 3 1 78.688 1 1 1 1 C2 bmse000015 5 4 1 78.473 1 1 1 1 C5 bmse000015 5 4 1 78.473 1 1 1 1 C4 bmse000015 5 4 1 78.473 1 1 1 1 C3 bmse000015 5 4 1 78.473 1 1 1 1 C2 bmse000015 5 5 1 76.853 1 1 1 1 C5 bmse000015 5 6 1 75.477 1 1 1 1 C5 bmse000015 5 6 1 75.477 1 1 1 1 C4 bmse000015 5 6 1 75.477 1 1 1 1 C3 bmse000015 5 6 1 75.477 1 1 1 1 C2 bmse000015 5 7 1 74.201 1 1 1 1 C5 bmse000015 5 7 1 74.201 1 1 1 1 C4 bmse000015 5 7 1 74.201 1 1 1 1 C3 bmse000015 5 7 1 74.201 1 1 1 1 C2 bmse000015 5 8 1 74.165 1 1 1 1 C5 bmse000015 5 8 1 74.165 1 1 1 1 C4 bmse000015 5 8 1 74.165 1 1 1 1 C3 bmse000015 5 8 1 74.165 1 1 1 1 C2 bmse000015 5 9 1 72.35 1 1 1 1 C5 bmse000015 5 9 1 72.35 1 1 1 1 C4 bmse000015 5 9 1 72.35 1 1 1 1 C3 bmse000015 5 9 1 72.35 1 1 1 1 C2 bmse000015 5 10 1 72.308 1 1 1 1 C5 bmse000015 5 10 1 72.308 1 1 1 1 C4 bmse000015 5 10 1 72.308 1 1 1 1 C3 bmse000015 5 10 1 72.308 1 1 1 1 C2 bmse000015 5 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 bmse000015 _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 '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 bmse000015 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 bmse000015 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000015 6 2 bmse000015 6 3 bmse000015 6 4 bmse000015 6 5 bmse000015 6 6 bmse000015 6 7 bmse000015 6 8 bmse000015 6 9 bmse000015 6 10 bmse000015 6 11 bmse000015 6 12 bmse000015 6 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 98.646 positive bmse000015 6 2 1 94.83 positive bmse000015 6 3 1 78.693 positive bmse000015 6 4 1 78.476 positive bmse000015 6 5 1 76.857 positive bmse000015 6 6 1 75.481 positive bmse000015 6 7 1 74.206 positive bmse000015 6 8 1 74.169 positive bmse000015 6 9 1 72.355 positive bmse000015 6 10 1 72.312 positive bmse000015 6 11 1 63.453 negative bmse000015 6 12 1 63.286 negative bmse000015 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 98.646 1 1 1 1 C6 bmse000015 6 2 1 94.83 1 1 1 1 C6 bmse000015 6 3 1 78.693 1 1 1 1 C5 bmse000015 6 3 1 78.693 1 1 1 1 C4 bmse000015 6 3 1 78.693 1 1 1 1 C3 bmse000015 6 3 1 78.693 1 1 1 1 C2 bmse000015 6 4 1 78.476 1 1 1 1 C5 bmse000015 6 4 1 78.476 1 1 1 1 C4 bmse000015 6 4 1 78.476 1 1 1 1 C3 bmse000015 6 4 1 78.476 1 1 1 1 C2 bmse000015 6 5 1 76.857 1 1 1 1 C5 bmse000015 6 6 1 75.481 1 1 1 1 C5 bmse000015 6 6 1 75.481 1 1 1 1 C4 bmse000015 6 6 1 75.481 1 1 1 1 C3 bmse000015 6 6 1 75.481 1 1 1 1 C2 bmse000015 6 7 1 74.206 1 1 1 1 C5 bmse000015 6 7 1 74.206 1 1 1 1 C4 bmse000015 6 7 1 74.206 1 1 1 1 C3 bmse000015 6 7 1 74.206 1 1 1 1 C2 bmse000015 6 8 1 74.169 1 1 1 1 C5 bmse000015 6 8 1 74.169 1 1 1 1 C4 bmse000015 6 8 1 74.169 1 1 1 1 C3 bmse000015 6 8 1 74.169 1 1 1 1 C2 bmse000015 6 9 1 72.355 1 1 1 1 C5 bmse000015 6 9 1 72.355 1 1 1 1 C4 bmse000015 6 9 1 72.355 1 1 1 1 C3 bmse000015 6 9 1 72.355 1 1 1 1 C2 bmse000015 6 10 1 72.312 1 1 1 1 C5 bmse000015 6 10 1 72.312 1 1 1 1 C4 bmse000015 6 10 1 72.312 1 1 1 1 C3 bmse000015 6 10 1 72.312 1 1 1 1 C2 bmse000015 6 11 1 63.453 1 1 1 1 C1 bmse000015 6 12 1 63.286 1 1 1 1 C1 bmse000015 6 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000015 _Spectral_peak_list.ID 7 _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 8 _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 bmse000015 7 2 C 13 'Full C' 18854.049891114 bmse000015 7 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 bmse000015 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000015 7 2 bmse000015 7 3 bmse000015 7 4 bmse000015 7 5 bmse000015 7 6 bmse000015 7 7 bmse000015 7 8 bmse000015 7 9 bmse000015 7 10 bmse000015 7 11 bmse000015 7 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.632 1JCH bmse000015 7 1 2 98.564 1JCH bmse000015 7 2 1 5.218 1JCH bmse000015 7 2 2 94.78 1JCH bmse000015 7 3 1 3.463 1JCH bmse000015 7 3 2 78.555 1JCH bmse000015 7 4 1 3.231 1JCH bmse000015 7 4 2 76.813 1JCH bmse000015 7 5 1 3.701 1JCH bmse000015 7 5 2 75.455 1JCH bmse000015 7 6 1 3.523 1JCH bmse000015 7 6 2 74.164 1JCH bmse000015 7 7 1 3.82 1JCH bmse000015 7 7 2 74.113 1JCH bmse000015 7 8 1 3.395 1JCH bmse000015 7 8 2 72.299 1JCH bmse000015 7 9 1 3.881 1JCH bmse000015 7 9 2 63.432 1JCH bmse000015 7 10 1 3.714 1JCH bmse000015 7 10 2 63.419 1JCH bmse000015 7 11 1 3.821 1JCH bmse000015 7 11 2 63.227 1JCH bmse000015 7 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 4.632 1 1 1 1 H19 bmse000015 7 1 2 98.564 1 1 1 1 C6 bmse000015 7 2 1 5.218 1 1 1 1 H19 bmse000015 7 2 2 94.78 1 1 1 1 C6 bmse000015 7 3 1 3.463 1 1 1 1 H18 bmse000015 7 3 1 3.463 1 1 1 1 H17 bmse000015 7 3 1 3.463 1 1 1 1 H16 bmse000015 7 3 1 3.463 1 1 1 1 H15 bmse000015 7 3 2 78.555 1 1 1 1 C5 bmse000015 7 3 2 78.555 1 1 1 1 C4 bmse000015 7 3 2 78.555 1 1 1 1 C3 bmse000015 7 3 2 78.555 1 1 1 1 C2 bmse000015 7 4 1 3.231 1 1 1 1 H18 bmse000015 7 4 2 76.813 1 1 1 1 C5 bmse000015 7 5 1 3.701 1 1 1 1 H18 bmse000015 7 5 1 3.701 1 1 1 1 H17 bmse000015 7 5 1 3.701 1 1 1 1 H16 bmse000015 7 5 1 3.701 1 1 1 1 H15 bmse000015 7 5 2 75.455 1 1 1 1 C5 bmse000015 7 5 2 75.455 1 1 1 1 C4 bmse000015 7 5 2 75.455 1 1 1 1 C3 bmse000015 7 5 2 75.455 1 1 1 1 C2 bmse000015 7 6 1 3.523 1 1 1 1 H18 bmse000015 7 6 1 3.523 1 1 1 1 H17 bmse000015 7 6 1 3.523 1 1 1 1 H16 bmse000015 7 6 1 3.523 1 1 1 1 H15 bmse000015 7 6 2 74.164 1 1 1 1 C5 bmse000015 7 6 2 74.164 1 1 1 1 C4 bmse000015 7 6 2 74.164 1 1 1 1 C3 bmse000015 7 6 2 74.164 1 1 1 1 C2 bmse000015 7 7 1 3.82 1 1 1 1 H18 bmse000015 7 7 1 3.82 1 1 1 1 H17 bmse000015 7 7 1 3.82 1 1 1 1 H16 bmse000015 7 7 1 3.82 1 1 1 1 H15 bmse000015 7 7 2 74.113 1 1 1 1 C5 bmse000015 7 7 2 74.113 1 1 1 1 C4 bmse000015 7 7 2 74.113 1 1 1 1 C3 bmse000015 7 7 2 74.113 1 1 1 1 C2 bmse000015 7 8 1 3.395 1 1 1 1 H18 bmse000015 7 8 1 3.395 1 1 1 1 H17 bmse000015 7 8 1 3.395 1 1 1 1 H16 bmse000015 7 8 1 3.395 1 1 1 1 H15 bmse000015 7 8 2 72.299 1 1 1 1 C5 bmse000015 7 8 2 72.299 1 1 1 1 C4 bmse000015 7 8 2 72.299 1 1 1 1 C3 bmse000015 7 8 2 72.299 1 1 1 1 C2 bmse000015 7 9 1 3.881 1 1 1 1 H13 bmse000015 7 9 1 3.881 1 1 1 1 H14 bmse000015 7 9 2 63.432 1 1 1 1 C1 bmse000015 7 10 1 3.714 1 1 1 1 H13 bmse000015 7 10 1 3.714 1 1 1 1 H14 bmse000015 7 10 2 63.419 1 1 1 1 C1 bmse000015 7 11 1 3.821 1 1 1 1 H13 bmse000015 7 11 1 3.821 1 1 1 1 H14 bmse000015 7 11 2 63.227 1 1 1 1 C1 bmse000015 7 stop_ save_ save_spectral_peak_COSY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_COSY _Spectral_peak_list.Entry_ID bmse000015 _Spectral_peak_list.ID 8 _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 10 _Spectral_peak_list.Experiment_name '2D [1H,1H]-COSY' _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 bmse000015 8 2 H 1 'Full H' 6493.50194331569 bmse000015 8 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 bmse000015 8 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000015 8 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 3.234 LR bmse000015 8 1 2 4.639 LR bmse000015 8 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 3.234 1 1 1 1 H18 bmse000015 8 1 2 4.639 1 1 1 1 H19 bmse000015 8 stop_ save_