data_bmse000012 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000012 _Entry.Title D_fructose_6_phosphate _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/BMSE000012 _Entry.BMRB_internal_directory_name D_fructose_6_phosphate 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. ? bmse000012 2 Mark Anderson M. E. bmse000012 3 John Markley J. L. bmse000012 4 Melanie Ulrich M. ? bmse000012 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 bmse000012 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000012 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 32 bmse000012 '1H chemical shifts' 15 bmse000012 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' bmse000012 2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000012 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000012 4 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000012 5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000012 6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000012 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000012 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000012 9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000012 10 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000012 11 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000012 12 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000012 13 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000012 14 2011-07-14 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000012 15 2011-07-21 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000012 16 2011-07-21 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000012 17 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000012 18 2011-09-14 2006-02-23 update BMRB 'Removed previous peak lists' bmse000012 19 2011-09-14 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000012 20 2011-10-13 2006-02-23 update Author 'removed previous spectral peaks' bmse000012 21 2011-10-13 2006-02-23 update Author 'Assignments by na ?' bmse000012 22 2011-12-07 2006-02-23 update Author 'removed previous assignments, previous spectral peaks' bmse000012 23 2011-12-07 2006-02-23 update Author 'Assignments by na ?' bmse000012 24 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from D-fructose-6-phosphate for database consistency' bmse000012 25 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000012 26 2012-07-16 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000012 27 2012-07-16 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000012 28 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000012 29 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000012 30 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164865 to database loop' bmse000012 31 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000012 32 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000012 33 2013-02-27 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000012 34 2013-02-27 2006-02-23 update BMRB 'Adding transitions for alternative pH' bmse000012 35 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000012 36 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000012 37 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000012 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000012 _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. bmse000012 1 2 T. Barrett T. ? bmse000012 1 3 D. Benson D. A. bmse000012 1 4 S. Bryant S. H. bmse000012 1 5 K. Canese K. ? bmse000012 1 6 V. Chetvenin V. ? bmse000012 1 7 D. Church D. M. bmse000012 1 8 M. DiCuccio M. ? bmse000012 1 9 R. Edgar R. ? bmse000012 1 10 S. Federhen S. ? bmse000012 1 11 L. Geer L. Y. bmse000012 1 12 W. Helmberg W. ? bmse000012 1 13 Y. Kapustin Y. ? bmse000012 1 14 D. Kenton D. L. bmse000012 1 15 O. Khovayko O. ? bmse000012 1 16 D. Lipman D. J. bmse000012 1 17 T. Madden T. L. bmse000012 1 18 D. Maglott D. R. bmse000012 1 19 J. Ostell J. ? bmse000012 1 20 K. Pruitt K. D. bmse000012 1 21 G. Schuler G. D. bmse000012 1 22 L. Schriml L. M. bmse000012 1 23 E. Sequeira E. ? bmse000012 1 24 S. Sherry S. T. bmse000012 1 25 K. Sirotkin K. ? bmse000012 1 26 A. Souvorov A. ? bmse000012 1 27 G. Starchenko G. ? bmse000012 1 28 T. Suzek T. O. bmse000012 1 29 R. Tatusov R. ? bmse000012 1 30 T. Tatusova T. A. bmse000012 1 31 L. Bagner L. ? bmse000012 1 32 E. Yaschenko E. ? bmse000012 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000012 _Assembly.ID 1 _Assembly.Name D-Fructose-6-phosphate _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_fructose_6_phosphate 1 $D_fructose_6_phosphate yes native no no bmse000012 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D_fructose_6_phosphate _Entity.Sf_category entity _Entity.Sf_framecode D_fructose_6_phosphate _Entity.Entry_ID bmse000012 _Entity.ID 1 _Entity.Name D-fructose-6-phosphate _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 bmse000012 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 bmse000012 _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_fructose_6_phosphate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000012 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 bmse000012 _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_fructose_6_phosphate 'chemical synthesis' bmse000012 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 bmse000012 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-Fructose-6-phosphate _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 O9 P' _Chem_comp.Formula_weight 260.1357810000 _Chem_comp.Formula_mono_iso_wt_nat 260.029718526 _Chem_comp.Formula_mono_iso_wt_13C 266.049847553 _Chem_comp.Formula_mono_iso_wt_15N 260.029718526 _Chem_comp.Formula_mono_iso_wt_13C_15N 266.049847553 _Chem_comp.Image_file_name bmse000012.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000012.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-Fructose 6-phosphate' synonym bmse000012 1 'Neuberg ester' synonym bmse000012 1 'D-Fructose 6-phosphoric acid' synonym bmse000012 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/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1 ; INCHI na na bmse000012 1 InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1 INCHI ALATIS 3.003 bmse000012 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 '[(2R,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxyphosphonic acid' IUPAC bmse000012 1 '[(2R,3R,4S)-3,4,5-trihydroxy-5-methylol-tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_TRADITIONAL bmse000012 1 '[(2R,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_CAS bmse000012 1 '[(2R,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_OPENEYE bmse000012 1 '[(2R,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxyphosphonic acid' IUPAC_SYSTEMATIC bmse000012 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(O1)(CO)O)O)O)OP(=O)(O)O bmse000012 1 canonical C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O bmse000012 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 C3 C 4.7208 -0.2959 1 bmse000012 1 O15 O 5.0298 0.6552 2 bmse000012 1 C4 C 3.7208 -0.2959 3 bmse000012 1 C1 C 5.3086 -1.1049 4 bmse000012 1 C6 C 4.2208 1.2430 5 bmse000012 1 C5 C 3.4118 0.6552 6 bmse000012 1 O8 O 3.1330 -1.1049 7 bmse000012 1 O14 O 6.3031 -1.0004 8 bmse000012 1 C2 C 4.8086 2.0520 9 bmse000012 1 O10 O 3.6330 2.0520 10 bmse000012 1 O9 O 2.4607 0.9642 11 bmse000012 1 P16 P 6.8909 -1.8094 12 bmse000012 1 O7 O 5.8031 1.9475 13 bmse000012 1 O11 O 7.4787 -2.6184 14 bmse000012 1 O12 O 7.6999 -1.2216 15 bmse000012 1 O13 O 6.0819 -2.3972 16 bmse000012 1 H21 H 5.3332 -0.1989 17 bmse000012 1 H22 H 3.1085 -0.1989 18 bmse000012 1 H17 H 4.7514 -1.3767 19 bmse000012 1 H18 H 5.4795 -1.7009 20 bmse000012 1 H23 H 2.9734 0.2168 21 bmse000012 1 H25 H 3.3852 -1.6713 22 bmse000012 1 H19 H 4.9795 2.6480 23 bmse000012 1 H20 H 4.2514 2.3238 24 bmse000012 1 H27 H 3.8852 2.6184 25 bmse000012 1 H26 H 2.0000 0.5493 26 bmse000012 1 H24 H 6.1676 2.4491 27 bmse000012 1 H28 H 8.0953 -2.5536 28 bmse000012 1 H29 H 7.6351 -0.6050 29 bmse000012 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C3 C1 BMRB bmse000012 1 O15 O2 BMRB bmse000012 1 C4 C3 BMRB bmse000012 1 C1 C4 BMRB bmse000012 1 C6 C5 BMRB bmse000012 1 C5 C6 BMRB bmse000012 1 O8 O7 BMRB bmse000012 1 O14 O8 BMRB bmse000012 1 C2 C9 BMRB bmse000012 1 O10 O10 BMRB bmse000012 1 O9 O11 BMRB bmse000012 1 P16 P12 BMRB bmse000012 1 O7 O13 BMRB bmse000012 1 O11 O14 BMRB bmse000012 1 O12 O15 BMRB bmse000012 1 O13 O16 BMRB bmse000012 1 H21 H17 BMRB bmse000012 1 H22 H18 BMRB bmse000012 1 H17 H19 BMRB bmse000012 1 H18 H20 BMRB bmse000012 1 H23 H21 BMRB bmse000012 1 H25 H22 BMRB bmse000012 1 H19 H23 BMRB bmse000012 1 H20 H24 BMRB bmse000012 1 H27 H25 BMRB bmse000012 1 H26 H26 BMRB bmse000012 1 H24 H27 BMRB bmse000012 1 H28 H28 BMRB bmse000012 1 H29 H29 BMRB bmse000012 1 C3 C3 ALATIS bmse000012 1 O15 O15 ALATIS bmse000012 1 C4 C4 ALATIS bmse000012 1 C1 C1 ALATIS bmse000012 1 C6 C6 ALATIS bmse000012 1 C5 C5 ALATIS bmse000012 1 O8 O8 ALATIS bmse000012 1 O14 O14 ALATIS bmse000012 1 C2 C2 ALATIS bmse000012 1 O10 O10 ALATIS bmse000012 1 O9 O9 ALATIS bmse000012 1 P16 P16 ALATIS bmse000012 1 O7 O7 ALATIS bmse000012 1 O11 O11 ALATIS bmse000012 1 O12 O12 ALATIS bmse000012 1 O13 O13 ALATIS bmse000012 1 H21 H21 ALATIS bmse000012 1 H22 H22 ALATIS bmse000012 1 H17 H17 ALATIS bmse000012 1 H18 H18 ALATIS bmse000012 1 H23 H23 ALATIS bmse000012 1 H25 H25 ALATIS bmse000012 1 H19 H19 ALATIS bmse000012 1 H20 H20 ALATIS bmse000012 1 H27 H27 ALATIS bmse000012 1 H26 H26 ALATIS bmse000012 1 H24 H24 ALATIS bmse000012 1 H28 H28 ALATIS bmse000012 1 H29 H29 ALATIS bmse000012 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 C3 O15 bmse000012 1 2 covalent SING C3 C4 bmse000012 1 3 covalent SING C3 C1 bmse000012 1 4 covalent SING C3 H21 bmse000012 1 5 covalent SING O15 C6 bmse000012 1 6 covalent SING C4 C5 bmse000012 1 7 covalent SING C4 O8 bmse000012 1 8 covalent SING C4 H22 bmse000012 1 9 covalent SING C1 O14 bmse000012 1 10 covalent SING C1 H17 bmse000012 1 11 covalent SING C1 H18 bmse000012 1 12 covalent SING C6 C5 bmse000012 1 13 covalent SING C6 C2 bmse000012 1 14 covalent SING C6 O10 bmse000012 1 15 covalent SING C5 O9 bmse000012 1 16 covalent SING C5 H23 bmse000012 1 17 covalent SING O8 H25 bmse000012 1 18 covalent SING O14 P16 bmse000012 1 19 covalent SING C2 O7 bmse000012 1 20 covalent SING C2 H19 bmse000012 1 21 covalent SING C2 H20 bmse000012 1 22 covalent SING O10 H27 bmse000012 1 23 covalent SING O9 H26 bmse000012 1 24 covalent SING P16 O11 bmse000012 1 25 covalent SING P16 O12 bmse000012 1 26 covalent DOUB P16 O13 bmse000012 1 27 covalent SING O7 H24 bmse000012 1 28 covalent SING O11 H28 bmse000012 1 29 covalent SING O12 H29 bmse000012 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 85164865 sid D-Fructose-6-phosphate 'matching entry' bmse000012 1 no PubChem 3385 sid D-Fructose-6-phosphate 'matching entry' bmse000012 1 no PubChem 439160 cid D-Fructose-6-phosphate 'matching entry' bmse000012 1 no KEGG C00085 'compound ID' D-Fructose-6-phosphate 'matching entry' bmse000012 1 no 'CAS Registry' 643-13-0 'registry number' D-Fructose-6-phosphate 'matching entry' bmse000012 1 no CHEBI 15946 ? D-Fructose-6-phosphate 'matching entry' bmse000012 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 bmse000012 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000012 _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.Entry_ID _Sample_component.Sample_ID 1 'D-Fructose 6-phosphate' 'natural abundance' 1 $D_fructose_6_phosphate Solute 100 mM 'D-Fructose 6-phosphate disodium salt hydrate' bmse000012 1 2 D2O ? ? ? Solvent 100 % ? bmse000012 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? bmse000012 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? bmse000012 1 5 DSS ? ? ? Reference 500 uM ? bmse000012 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000012 _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'D-Fructose 6-phosphate' 'natural abundance' 1 $D_fructose_6_phosphate Solute 0.5 mM Sigma d-fructose-6-phosphate f3627 bmse000012 2 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000012 2 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000012 2 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000012 2 5 DSS ? 1 ? Reference 2.5 uM ? ? ? bmse000012 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000012 _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'D-Fructose 6-phosphate' 'natural abundance' 1 $D_fructose_6_phosphate Solute 2.0 mM Sigma d-fructose-6-phosphate f3627 bmse000012 3 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000012 3 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000012 3 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000012 3 5 DSS ? 1 ? Reference 10 uM ? ? ? bmse000012 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 bmse000012 _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 bmse000012 1 temperature 298 K bmse000012 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID bmse000012 _Sample_condition_list.ID 2 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 8.01 pH bmse000012 2 temperature 298 K bmse000012 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000012 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000012 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000012 1 Processing bmse000012 1 'Data analysis' bmse000012 1 'Peak picking' bmse000012 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 bmse000012 _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 bmse000012 _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 bmse000012 _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 bmse000012 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000012 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000012 1 12 '1D 1H' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000012 1 13 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000012 1 14 '1D 13C' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000012 1 15 '1D DEPT90' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000012 1 16 '1D DEPT135' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000012 1 17 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000012 1 18 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000012 1 19 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000012 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' bmse000012 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000012 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000012 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000012 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000012 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000012 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000012 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000012 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000012 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000012 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000012 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000012 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000012 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000012 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000012 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000012 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000012 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000012 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000012 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000012 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000012 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000012 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000012 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000012 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000012 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000012 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000012 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000012 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000012 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000012 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000012 1 12 1 text/directory nmr/set05/ 'NMR experiment directory' bmse000012 1 12 00.png image/png nmr/set05/spectra/1H 'Spectral image' bmse000012 1 12 01.png image/png nmr/set05/spectra/1H 'Spectral image' bmse000012 1 13 2 text/directory nmr/set05/ 'NMR experiment directory' bmse000012 1 13 00.png image/png nmr/set05/spectra/HH_TOCSY 'Spectral image' bmse000012 1 13 01.png image/png nmr/set05/spectra/HH_TOCSY 'Spectral image' bmse000012 1 14 3 text/directory nmr/set05/ 'NMR experiment directory' bmse000012 1 14 00.png image/png nmr/set05/spectra/13C 'Spectral image' bmse000012 1 14 01.png image/png nmr/set05/spectra/13C 'Spectral image' bmse000012 1 15 4 text/directory nmr/set05/ 'NMR experiment directory' bmse000012 1 15 00.png image/png nmr/set05/spectra/DEPT_90 'Spectral image' bmse000012 1 15 01.png image/png nmr/set05/spectra/DEPT_90 'Spectral image' bmse000012 1 16 5 text/directory nmr/set05/ 'NMR experiment directory' bmse000012 1 16 00.png image/png nmr/set05/spectra/DEPT_135 'Spectral image' bmse000012 1 16 01.png image/png nmr/set05/spectra/DEPT_135 'Spectral image' bmse000012 1 17 6 text/directory nmr/set05/ 'NMR experiment directory' bmse000012 1 17 00.png image/png nmr/set05/spectra/1H_13C_HSQC 'Spectral image' bmse000012 1 17 01.png image/png nmr/set05/spectra/1H_13C_HSQC 'Spectral image' bmse000012 1 18 7 text/directory nmr/set05/ 'NMR experiment directory' bmse000012 1 18 00.png image/png nmr/set05/spectra/1H_13C_HMBC 'Spectral image' bmse000012 1 18 01.png image/png nmr/set05/spectra/1H_13C_HMBC 'Spectral image' bmse000012 1 19 8 text/directory nmr/set05/ 'NMR experiment directory' bmse000012 1 19 00.png image/png nmr/set05/spectra/HH_COSY 'Spectral image' bmse000012 1 19 01.png image/png nmr/set05/spectra/HH_COSY 'Spectral image' bmse000012 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 bmse000012 _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 bmse000012 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000012 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 bmse000012 _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 bmse000012 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000012 1 3 '1D 1H' 1 $sample_1 bmse000012 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000012 1 5 '1D 13C' 1 $sample_1 bmse000012 1 6 '1D DEPT90' 1 $sample_1 bmse000012 1 7 '1D DEPT135' 1 $sample_1 bmse000012 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000012 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000012 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000012 1 11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000012 1 12 '1D 1H' 1 $sample_1 bmse000012 1 13 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000012 1 14 '1D 13C' 1 $sample_1 bmse000012 1 15 '1D DEPT90' 1 $sample_1 bmse000012 1 16 '1D DEPT135' 1 $sample_1 bmse000012 1 17 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000012 1 18 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000012 1 19 '2D [1H,1H]-COSY' 1 $sample_1 bmse000012 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 bmse000012 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 C3 C 13 84.465 4 C1 bmse000012 1 2 1 1 1 C3 C 13 83.184 4 C1 bmse000012 1 3 1 1 1 C3 C 13 83.120 4 C1 bmse000012 1 4 1 1 1 C3 C 13 82.689 4 C1 bmse000012 1 5 1 1 1 C3 C 13 82.624 4 C1 bmse000012 1 6 1 1 1 C3 C 13 78.536 4 C1 bmse000012 1 7 1 1 1 C3 C 13 77.858 4 C1 bmse000012 1 8 1 1 1 C3 C 13 77.057 4 C1 bmse000012 1 9 1 1 1 C4 C 13 84.465 4 C3 bmse000012 1 10 1 1 1 C4 C 13 83.184 4 C3 bmse000012 1 11 1 1 1 C4 C 13 83.120 4 C3 bmse000012 1 12 1 1 1 C4 C 13 82.689 4 C3 bmse000012 1 13 1 1 1 C4 C 13 82.624 4 C3 bmse000012 1 14 1 1 1 C4 C 13 78.536 4 C3 bmse000012 1 15 1 1 1 C4 C 13 77.858 4 C3 bmse000012 1 16 1 1 1 C4 C 13 77.057 4 C3 bmse000012 1 17 1 1 1 C1 C 13 67.067 1 C4 bmse000012 1 18 1 1 1 C1 C 13 67.031 1 C4 bmse000012 1 19 1 1 1 C1 C 13 66.180 1 C4 bmse000012 1 20 1 1 1 C1 C 13 66.145 1 C4 bmse000012 1 21 1 1 1 C1 C 13 65.578 1 C4 bmse000012 1 22 1 1 1 C1 C 13 65.329 1 C4 bmse000012 1 23 1 1 1 C6 C 13 107.188 1 C5 bmse000012 1 24 1 1 1 C6 C 13 104.226 1 C5 bmse000012 1 25 1 1 1 C5 C 13 84.465 4 C6 bmse000012 1 26 1 1 1 C5 C 13 83.184 4 C6 bmse000012 1 27 1 1 1 C5 C 13 83.120 4 C6 bmse000012 1 28 1 1 1 C5 C 13 82.689 4 C6 bmse000012 1 29 1 1 1 C5 C 13 82.624 4 C6 bmse000012 1 30 1 1 1 C5 C 13 78.536 4 C6 bmse000012 1 31 1 1 1 C5 C 13 77.858 4 C6 bmse000012 1 32 1 1 1 C5 C 13 77.057 4 C6 bmse000012 1 33 1 1 1 H21 H 1 4.234 4 H17 bmse000012 1 34 1 1 1 H21 H 1 4.110 4 H17 bmse000012 1 35 1 1 1 H21 H 1 3.888 4 H17 bmse000012 1 36 1 1 1 H22 H 1 4.234 4 H18 bmse000012 1 37 1 1 1 H22 H 1 4.110 4 H18 bmse000012 1 38 1 1 1 H22 H 1 3.888 4 H18 bmse000012 1 39 1 1 1 H17 H 1 3.647 4 H19 bmse000012 1 40 1 1 1 H17 H 1 3.555 4 H19 bmse000012 1 41 1 1 1 H17 H 1 3.888 4 H19 bmse000012 1 42 1 1 1 H18 H 1 3.647 4 H20 bmse000012 1 43 1 1 1 H18 H 1 3.555 4 H20 bmse000012 1 44 1 1 1 H18 H 1 3.888 4 H20 bmse000012 1 45 1 1 1 H23 H 1 4.234 4 H21 bmse000012 1 46 1 1 1 H23 H 1 4.110 4 H21 bmse000012 1 47 1 1 1 H23 H 1 3.888 4 H21 bmse000012 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000012 1 1 9 bmse000012 1 1 25 bmse000012 1 2 2 bmse000012 1 2 10 bmse000012 1 2 26 bmse000012 1 3 3 bmse000012 1 3 11 bmse000012 1 3 27 bmse000012 1 4 4 bmse000012 1 4 12 bmse000012 1 4 28 bmse000012 1 5 5 bmse000012 1 5 13 bmse000012 1 5 29 bmse000012 1 6 6 bmse000012 1 6 14 bmse000012 1 6 30 bmse000012 1 7 7 bmse000012 1 7 15 bmse000012 1 7 31 bmse000012 1 8 8 bmse000012 1 8 16 bmse000012 1 8 32 bmse000012 1 9 33 bmse000012 1 9 36 bmse000012 1 9 45 bmse000012 1 10 34 bmse000012 1 10 37 bmse000012 1 10 46 bmse000012 1 11 35 bmse000012 1 11 38 bmse000012 1 11 41 bmse000012 1 11 44 bmse000012 1 11 47 bmse000012 1 12 39 bmse000012 1 12 42 bmse000012 1 13 40 bmse000012 1 13 43 bmse000012 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 bmse000012 _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 bmse000012 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 bmse000012 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000012 1 2 bmse000012 1 3 bmse000012 1 4 bmse000012 1 5 bmse000012 1 6 bmse000012 1 7 bmse000012 1 8 bmse000012 1 9 bmse000012 1 10 bmse000012 1 11 bmse000012 1 12 bmse000012 1 13 bmse000012 1 14 bmse000012 1 15 bmse000012 1 16 bmse000012 1 17 bmse000012 1 18 bmse000012 1 19 bmse000012 1 20 bmse000012 1 21 bmse000012 1 22 bmse000012 1 23 bmse000012 1 24 bmse000012 1 25 bmse000012 1 26 bmse000012 1 27 bmse000012 1 28 bmse000012 1 29 bmse000012 1 30 bmse000012 1 31 bmse000012 1 32 bmse000012 1 33 bmse000012 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 0.61 Height bmse000012 1 2 1.03 Height bmse000012 1 3 0.86 Height bmse000012 1 4 1.95 Height bmse000012 1 5 0.57 Height bmse000012 1 6 1.29 Height bmse000012 1 7 0.28 Height bmse000012 1 8 0.44 Height bmse000012 1 9 0.59 Height bmse000012 1 10 0.56 Height bmse000012 1 11 0.55 Height bmse000012 1 12 0.46 Height bmse000012 1 13 0.91 Height bmse000012 1 14 1.26 Height bmse000012 1 15 0.85 Height bmse000012 1 16 1.11 Height bmse000012 1 17 0.71 Height bmse000012 1 18 0.79 Height bmse000012 1 19 0.83 Height bmse000012 1 20 0.81 Height bmse000012 1 21 0.97 Height bmse000012 1 22 0.60 Height bmse000012 1 23 0.22 Height bmse000012 1 24 0.19 Height bmse000012 1 25 0.14 Height bmse000012 1 26 0.94 Height bmse000012 1 27 0.43 Height bmse000012 1 28 0.55 Height bmse000012 1 29 0.17 Height bmse000012 1 30 0.78 Height bmse000012 1 31 2.56 Height bmse000012 1 32 2.68 Height bmse000012 1 33 0.95 Height bmse000012 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 4.2533 bmse000012 1 2 1 4.2370 bmse000012 1 3 1 4.2222 bmse000012 1 4 1 4.1204 bmse000012 1 5 1 4.1137 bmse000012 1 6 1 4.1035 bmse000012 1 7 1 4.0935 bmse000012 1 8 1 3.9469 bmse000012 1 9 1 3.9403 bmse000012 1 10 1 3.9380 bmse000012 1 11 1 3.9310 bmse000012 1 12 1 3.9262 bmse000012 1 13 1 3.9200 bmse000012 1 14 1 3.9110 bmse000012 1 15 1 3.9057 bmse000012 1 16 1 3.8996 bmse000012 1 17 1 3.8903 bmse000012 1 18 1 3.8851 bmse000012 1 19 1 3.8750 bmse000012 1 20 1 3.8649 bmse000012 1 21 1 3.8544 bmse000012 1 22 1 3.8433 bmse000012 1 23 1 3.8338 bmse000012 1 24 1 3.6769 bmse000012 1 25 1 3.6663 bmse000012 1 26 1 3.6523 bmse000012 1 27 1 3.6378 bmse000012 1 28 1 3.6318 bmse000012 1 29 1 3.6238 bmse000012 1 30 1 3.5853 bmse000012 1 31 1 3.5610 bmse000012 1 32 1 3.5405 bmse000012 1 33 1 3.5161 bmse000012 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 bmse000012 _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 bmse000012 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 bmse000012 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000012 2 2 bmse000012 2 3 bmse000012 2 4 bmse000012 2 5 bmse000012 2 6 bmse000012 2 7 bmse000012 2 8 bmse000012 2 9 bmse000012 2 10 bmse000012 2 11 bmse000012 2 12 bmse000012 2 13 bmse000012 2 14 bmse000012 2 15 bmse000012 2 16 bmse000012 2 17 bmse000012 2 18 bmse000012 2 19 bmse000012 2 20 bmse000012 2 21 bmse000012 2 22 bmse000012 2 23 bmse000012 2 24 bmse000012 2 25 bmse000012 2 26 bmse000012 2 27 bmse000012 2 28 bmse000012 2 29 bmse000012 2 30 bmse000012 2 31 bmse000012 2 32 bmse000012 2 33 bmse000012 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 3.38 Height bmse000012 2 2 5.81 Height bmse000012 2 3 4.68 Height bmse000012 2 4 10.58 Height bmse000012 2 5 3.16 Height bmse000012 2 6 6.90 Height bmse000012 2 7 1.57 Height bmse000012 2 8 2.55 Height bmse000012 2 9 3.40 Height bmse000012 2 10 3.14 Height bmse000012 2 11 2.65 Height bmse000012 2 12 5.03 Height bmse000012 2 13 7.06 Height bmse000012 2 14 4.65 Height bmse000012 2 15 6.07 Height bmse000012 2 16 3.96 Height bmse000012 2 17 4.32 Height bmse000012 2 18 4.60 Height bmse000012 2 19 4.47 Height bmse000012 2 20 5.23 Height bmse000012 2 21 3.26 Height bmse000012 2 22 1.16 Height bmse000012 2 23 1.12 Height bmse000012 2 24 0.71 Height bmse000012 2 25 4.92 Height bmse000012 2 26 2.17 Height bmse000012 2 27 3.00 Height bmse000012 2 28 0.85 Height bmse000012 2 29 1.01 Height bmse000012 2 30 4.28 Height bmse000012 2 31 13.94 Height bmse000012 2 32 14.48 Height bmse000012 2 33 5.09 Height bmse000012 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 4.2533 bmse000012 2 2 1 4.2369 bmse000012 2 3 1 4.2221 bmse000012 2 4 1 4.1203 bmse000012 2 5 1 4.1134 bmse000012 2 6 1 4.1034 bmse000012 2 7 1 4.0935 bmse000012 2 8 1 3.9468 bmse000012 2 9 1 3.9404 bmse000012 2 10 1 3.9310 bmse000012 2 11 1 3.9262 bmse000012 2 12 1 3.9200 bmse000012 2 13 1 3.9111 bmse000012 2 14 1 3.9056 bmse000012 2 15 1 3.8996 bmse000012 2 16 1 3.8902 bmse000012 2 17 1 3.8850 bmse000012 2 18 1 3.8750 bmse000012 2 19 1 3.8649 bmse000012 2 20 1 3.8544 bmse000012 2 21 1 3.8433 bmse000012 2 22 1 3.8338 bmse000012 2 23 1 3.6769 bmse000012 2 24 1 3.6662 bmse000012 2 25 1 3.6523 bmse000012 2 26 1 3.6378 bmse000012 2 27 1 3.6317 bmse000012 2 28 1 3.6238 bmse000012 2 29 1 3.6076 bmse000012 2 30 1 3.5852 bmse000012 2 31 1 3.5609 bmse000012 2 32 1 3.5404 bmse000012 2 33 1 3.5161 bmse000012 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 bmse000012 _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 bmse000012 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 bmse000012 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000012 3 2 bmse000012 3 3 bmse000012 3 4 bmse000012 3 5 bmse000012 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 1 0.5 integration bmse000012 3 2 1.5 ? integration bmse000012 3 3 4.2 ? integration bmse000012 3 4 0.7 ? integration bmse000012 3 5 2.2 ? integration bmse000012 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 4.234 t bmse000012 3 2 1 4.110 m bmse000012 3 3 1 3.888 m bmse000012 3 4 1 3.647 m bmse000012 3 5 1 3.555 q bmse000012 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 4.234 1 1 1 1 H21 bmse000012 3 1 1 4.234 1 1 1 1 H22 bmse000012 3 1 1 4.234 1 1 1 1 H23 bmse000012 3 2 1 4.110 1 1 1 1 H21 bmse000012 3 2 1 4.110 1 1 1 1 H22 bmse000012 3 2 1 4.110 1 1 1 1 H23 bmse000012 3 3 1 3.888 1 1 1 1 H21 bmse000012 3 3 1 3.888 1 1 1 1 H22 bmse000012 3 3 1 3.888 1 1 1 1 H17 bmse000012 3 3 1 3.888 1 1 1 1 H18 bmse000012 3 3 1 3.888 1 1 1 1 H23 bmse000012 3 4 1 3.647 1 1 1 1 H17 bmse000012 3 4 1 3.647 1 1 1 1 H18 bmse000012 3 5 1 3.555 1 1 1 1 H17 bmse000012 3 5 1 3.555 1 1 1 1 H18 bmse000012 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000012 3 2 bmse000012 3 3 bmse000012 3 4 bmse000012 3 5 bmse000012 3 6 bmse000012 3 7 bmse000012 3 8 bmse000012 3 9 bmse000012 3 10 bmse000012 3 11 bmse000012 3 12 bmse000012 3 13 bmse000012 3 14 bmse000012 3 15 bmse000012 3 16 bmse000012 3 17 bmse000012 3 18 bmse000012 3 19 bmse000012 3 20 bmse000012 3 21 bmse000012 3 22 bmse000012 3 23 bmse000012 3 24 bmse000012 3 25 bmse000012 3 26 bmse000012 3 27 bmse000012 3 28 bmse000012 3 29 bmse000012 3 30 bmse000012 3 31 bmse000012 3 32 bmse000012 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 18336740 Height bmse000012 3 2 33818284 Height bmse000012 3 3 25602422 Height bmse000012 3 4 54616960 Height bmse000012 3 5 21682318 Height bmse000012 3 6 38318040 Height bmse000012 3 7 17134596 Height bmse000012 3 8 15021518 Height bmse000012 3 9 21055022 Height bmse000012 3 10 19438500 Height bmse000012 3 11 16625821 Height bmse000012 3 12 31952582 Height bmse000012 3 13 40856700 Height bmse000012 3 14 31431094 Height bmse000012 3 15 34685672 Height bmse000012 3 16 22788044 Height bmse000012 3 17 24125898 Height bmse000012 3 18 25701110 Height bmse000012 3 19 27523634 Height bmse000012 3 20 29896680 Height bmse000012 3 21 19109578 Height bmse000012 3 22 5279674 Height bmse000012 3 23 3950871 Height bmse000012 3 24 20722304 Height bmse000012 3 25 14469221 Height bmse000012 3 26 16936556 Height bmse000012 3 27 4355093 Height bmse000012 3 28 5376091 Height bmse000012 3 29 23899672 Height bmse000012 3 30 72925160 Height bmse000012 3 31 75634848 Height bmse000012 3 32 28044598 Height bmse000012 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 4.248 bmse000012 3 2 1 4.233 bmse000012 3 3 1 4.217 bmse000012 3 4 1 4.121 bmse000012 3 5 1 4.109 bmse000012 3 6 1 4.104 bmse000012 3 7 1 4.098 bmse000012 3 8 1 3.948 bmse000012 3 9 1 3.942 bmse000012 3 10 1 3.932 bmse000012 3 11 1 3.928 bmse000012 3 12 1 3.921 bmse000012 3 13 1 3.913 bmse000012 3 14 1 3.908 bmse000012 3 15 1 3.902 bmse000012 3 16 1 3.893 bmse000012 3 17 1 3.886 bmse000012 3 18 1 3.875 bmse000012 3 19 1 3.864 bmse000012 3 20 1 3.854 bmse000012 3 21 1 3.843 bmse000012 3 22 1 3.678 bmse000012 3 23 1 3.666 bmse000012 3 24 1 3.653 bmse000012 3 25 1 3.637 bmse000012 3 26 1 3.633 bmse000012 3 27 1 3.623 bmse000012 3 28 1 3.609 bmse000012 3 29 1 3.590 bmse000012 3 30 1 3.565 bmse000012 3 31 1 3.542 bmse000012 3 32 1 3.518 bmse000012 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 bmse000012 _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 bmse000012 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 bmse000012 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000012 4 2 bmse000012 4 3 bmse000012 4 4 bmse000012 4 5 bmse000012 4 6 bmse000012 4 7 bmse000012 4 8 bmse000012 4 9 bmse000012 4 10 bmse000012 4 11 bmse000012 4 12 bmse000012 4 13 bmse000012 4 14 bmse000012 4 15 bmse000012 4 16 bmse000012 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 1 107.188 bmse000012 4 2 1 104.226 bmse000012 4 3 1 84.465 bmse000012 4 4 1 83.184 bmse000012 4 5 1 83.120 bmse000012 4 6 1 82.689 bmse000012 4 7 1 82.624 bmse000012 4 8 1 78.536 bmse000012 4 9 1 77.858 bmse000012 4 10 1 77.057 bmse000012 4 11 1 67.067 bmse000012 4 12 1 67.031 bmse000012 4 13 1 66.180 bmse000012 4 14 1 66.145 bmse000012 4 15 1 65.578 bmse000012 4 16 1 65.329 bmse000012 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 1 107.188 1 1 1 1 C6 bmse000012 4 2 1 104.226 1 1 1 1 C6 bmse000012 4 3 1 84.465 1 1 1 1 C3 bmse000012 4 3 1 84.465 1 1 1 1 C4 bmse000012 4 3 1 84.465 1 1 1 1 C5 bmse000012 4 4 1 83.184 1 1 1 1 C3 bmse000012 4 4 1 83.184 1 1 1 1 C4 bmse000012 4 4 1 83.184 1 1 1 1 C5 bmse000012 4 5 1 83.120 1 1 1 1 C3 bmse000012 4 5 1 83.120 1 1 1 1 C4 bmse000012 4 5 1 83.120 1 1 1 1 C5 bmse000012 4 6 1 82.689 1 1 1 1 C3 bmse000012 4 6 1 82.689 1 1 1 1 C4 bmse000012 4 6 1 82.689 1 1 1 1 C5 bmse000012 4 7 1 82.624 1 1 1 1 C3 bmse000012 4 7 1 82.624 1 1 1 1 C4 bmse000012 4 7 1 82.624 1 1 1 1 C5 bmse000012 4 8 1 78.536 1 1 1 1 C3 bmse000012 4 8 1 78.536 1 1 1 1 C4 bmse000012 4 8 1 78.536 1 1 1 1 C5 bmse000012 4 9 1 77.858 1 1 1 1 C3 bmse000012 4 9 1 77.858 1 1 1 1 C4 bmse000012 4 9 1 77.858 1 1 1 1 C5 bmse000012 4 10 1 77.057 1 1 1 1 C3 bmse000012 4 10 1 77.057 1 1 1 1 C4 bmse000012 4 10 1 77.057 1 1 1 1 C5 bmse000012 4 11 1 67.067 1 1 1 1 C1 bmse000012 4 12 1 67.031 1 1 1 1 C1 bmse000012 4 13 1 66.180 1 1 1 1 C1 bmse000012 4 14 1 66.145 1 1 1 1 C1 bmse000012 4 15 1 65.578 1 1 1 1 C1 bmse000012 4 16 1 65.329 1 1 1 1 C1 bmse000012 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000012 4 2 bmse000012 4 3 bmse000012 4 4 bmse000012 4 5 bmse000012 4 6 bmse000012 4 7 bmse000012 4 8 bmse000012 4 9 bmse000012 4 10 bmse000012 4 11 bmse000012 4 12 bmse000012 4 13 bmse000012 4 14 bmse000012 4 15 bmse000012 4 16 bmse000012 4 17 bmse000012 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 22078164 Height bmse000012 4 2 119876528 Height bmse000012 4 3 24330820 Height bmse000012 4 4 14080735 Height bmse000012 4 5 13879627 Height bmse000012 4 6 57862948 Height bmse000012 4 7 58230944 Height bmse000012 4 8 27066354 Height bmse000012 4 9 130418840 Height bmse000012 4 10 124949336 Height bmse000012 4 11 58895508 Height bmse000012 4 12 58457860 Height bmse000012 4 13 12607360 Height bmse000012 4 14 12039452 Height bmse000012 4 15 25434334 Height bmse000012 4 16 102774488 Height bmse000012 4 17 26600518 Height bmse000012 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 1 107.206 bmse000012 4 2 1 104.245 bmse000012 4 3 1 84.478 bmse000012 4 4 1 83.203 bmse000012 4 5 1 83.136 bmse000012 4 6 1 82.708 bmse000012 4 7 1 82.643 bmse000012 4 8 1 78.558 bmse000012 4 9 1 77.878 bmse000012 4 10 1 77.072 bmse000012 4 11 1 67.088 bmse000012 4 12 1 67.052 bmse000012 4 13 1 66.197 bmse000012 4 14 1 66.159 bmse000012 4 15 1 65.597 bmse000012 4 16 1 65.342 bmse000012 4 17 1 60.200 bmse000012 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 bmse000012 _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 bmse000012 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 bmse000012 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000012 5 2 bmse000012 5 3 bmse000012 5 4 bmse000012 5 5 bmse000012 5 6 bmse000012 5 7 bmse000012 5 8 bmse000012 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 84.445 bmse000012 5 2 1 83.164 bmse000012 5 3 1 83.100 bmse000012 5 4 1 82.668 bmse000012 5 5 1 82.603 bmse000012 5 6 1 78.513 bmse000012 5 7 1 77.834 bmse000012 5 8 1 77.036 bmse000012 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 84.445 1 1 1 1 C3 bmse000012 5 1 1 84.445 1 1 1 1 C4 bmse000012 5 1 1 84.445 1 1 1 1 C5 bmse000012 5 2 1 83.164 1 1 1 1 C3 bmse000012 5 2 1 83.164 1 1 1 1 C4 bmse000012 5 2 1 83.164 1 1 1 1 C5 bmse000012 5 3 1 83.100 1 1 1 1 C3 bmse000012 5 3 1 83.100 1 1 1 1 C4 bmse000012 5 3 1 83.100 1 1 1 1 C5 bmse000012 5 4 1 82.668 1 1 1 1 C3 bmse000012 5 4 1 82.668 1 1 1 1 C4 bmse000012 5 4 1 82.668 1 1 1 1 C5 bmse000012 5 5 1 82.603 1 1 1 1 C3 bmse000012 5 5 1 82.603 1 1 1 1 C4 bmse000012 5 5 1 82.603 1 1 1 1 C5 bmse000012 5 6 1 78.513 1 1 1 1 C3 bmse000012 5 6 1 78.513 1 1 1 1 C4 bmse000012 5 6 1 78.513 1 1 1 1 C5 bmse000012 5 7 1 77.834 1 1 1 1 C3 bmse000012 5 7 1 77.834 1 1 1 1 C4 bmse000012 5 7 1 77.834 1 1 1 1 C5 bmse000012 5 8 1 77.036 1 1 1 1 C3 bmse000012 5 8 1 77.036 1 1 1 1 C4 bmse000012 5 8 1 77.036 1 1 1 1 C5 bmse000012 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 bmse000012 _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 bmse000012 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 bmse000012 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000012 6 2 bmse000012 6 3 bmse000012 6 4 bmse000012 6 5 bmse000012 6 6 bmse000012 6 7 bmse000012 6 8 bmse000012 6 9 bmse000012 6 10 bmse000012 6 11 bmse000012 6 12 bmse000012 6 13 bmse000012 6 14 bmse000012 6 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 84.464 bmse000012 6 2 1 83.184 bmse000012 6 3 1 83.119 bmse000012 6 4 1 82.687 bmse000012 6 5 1 82.622 bmse000012 6 6 1 78.533 bmse000012 6 7 1 77.854 bmse000012 6 8 1 77.055 bmse000012 6 9 1 67.065 bmse000012 6 10 1 67.029 bmse000012 6 11 1 66.180 bmse000012 6 12 1 66.141 bmse000012 6 13 1 65.575 bmse000012 6 14 1 65.326 bmse000012 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 84.464 1 1 1 1 C3 bmse000012 6 1 1 84.464 1 1 1 1 C4 bmse000012 6 1 1 84.464 1 1 1 1 C5 bmse000012 6 2 1 83.184 1 1 1 1 C3 bmse000012 6 2 1 83.184 1 1 1 1 C4 bmse000012 6 2 1 83.184 1 1 1 1 C5 bmse000012 6 3 1 83.119 1 1 1 1 C3 bmse000012 6 3 1 83.119 1 1 1 1 C4 bmse000012 6 3 1 83.119 1 1 1 1 C5 bmse000012 6 4 1 82.687 1 1 1 1 C3 bmse000012 6 4 1 82.687 1 1 1 1 C4 bmse000012 6 4 1 82.687 1 1 1 1 C5 bmse000012 6 5 1 82.622 1 1 1 1 C3 bmse000012 6 5 1 82.622 1 1 1 1 C4 bmse000012 6 5 1 82.622 1 1 1 1 C5 bmse000012 6 6 1 78.533 1 1 1 1 C3 bmse000012 6 6 1 78.533 1 1 1 1 C4 bmse000012 6 6 1 78.533 1 1 1 1 C5 bmse000012 6 7 1 77.854 1 1 1 1 C3 bmse000012 6 7 1 77.854 1 1 1 1 C4 bmse000012 6 7 1 77.854 1 1 1 1 C5 bmse000012 6 8 1 77.055 1 1 1 1 C3 bmse000012 6 8 1 77.055 1 1 1 1 C4 bmse000012 6 8 1 77.055 1 1 1 1 C5 bmse000012 6 9 1 67.065 1 1 1 1 C1 bmse000012 6 10 1 67.029 1 1 1 1 C1 bmse000012 6 11 1 66.180 1 1 1 1 C1 bmse000012 6 12 1 66.141 1 1 1 1 C1 bmse000012 6 13 1 65.575 1 1 1 1 C1 bmse000012 6 14 1 65.326 1 1 1 1 C1 bmse000012 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 bmse000012 _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 bmse000012 7 2 C 13 'Full C' 18225.5360006456 bmse000012 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 bmse000012 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000012 7 2 bmse000012 7 3 bmse000012 7 4 bmse000012 7 5 bmse000012 7 6 bmse000012 7 7 bmse000012 7 8 bmse000012 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 4.100 1JCH bmse000012 7 1 2 84.414 1JCH bmse000012 7 2 1 4.124 1JCH bmse000012 7 2 2 83.157 1JCH bmse000012 7 3 1 3.904 1JCH bmse000012 7 3 2 82.602 1JCH bmse000012 7 4 1 4.118 1JCH bmse000012 7 4 2 77.810 1JCH bmse000012 7 5 1 4.236 1JCH bmse000012 7 5 2 76.980 1JCH bmse000012 7 6 1 3.895 1JCH bmse000012 7 6 2 67.020 1JCH bmse000012 7 7 1 3.649 1JCH bmse000012 7 7 2 65.488 1JCH bmse000012 7 8 1 3.554 1JCH bmse000012 7 8 2 65.267 1JCH bmse000012 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 4.100 1 1 1 1 H21 bmse000012 7 1 1 4.100 1 1 1 1 H22 bmse000012 7 1 1 4.100 1 1 1 1 H23 bmse000012 7 1 2 84.414 1 1 1 1 C3 bmse000012 7 1 2 84.414 1 1 1 1 C4 bmse000012 7 1 2 84.414 1 1 1 1 C5 bmse000012 7 2 1 4.124 1 1 1 1 H21 bmse000012 7 2 1 4.124 1 1 1 1 H22 bmse000012 7 2 1 4.124 1 1 1 1 H23 bmse000012 7 2 2 83.157 1 1 1 1 C3 bmse000012 7 2 2 83.157 1 1 1 1 C4 bmse000012 7 2 2 83.157 1 1 1 1 C5 bmse000012 7 3 1 3.904 1 1 1 1 H21 bmse000012 7 3 1 3.904 1 1 1 1 H22 bmse000012 7 3 1 3.904 1 1 1 1 H23 bmse000012 7 3 2 82.602 1 1 1 1 C3 bmse000012 7 3 2 82.602 1 1 1 1 C4 bmse000012 7 3 2 82.602 1 1 1 1 C5 bmse000012 7 4 1 4.118 1 1 1 1 H21 bmse000012 7 4 1 4.118 1 1 1 1 H22 bmse000012 7 4 1 4.118 1 1 1 1 H23 bmse000012 7 4 2 77.810 1 1 1 1 C3 bmse000012 7 4 2 77.810 1 1 1 1 C4 bmse000012 7 4 2 77.810 1 1 1 1 C5 bmse000012 7 5 1 4.236 1 1 1 1 H21 bmse000012 7 5 1 4.236 1 1 1 1 H22 bmse000012 7 5 1 4.236 1 1 1 1 H23 bmse000012 7 5 2 76.980 1 1 1 1 C3 bmse000012 7 5 2 76.980 1 1 1 1 C4 bmse000012 7 5 2 76.980 1 1 1 1 C5 bmse000012 7 6 1 3.895 1 1 1 1 H17 bmse000012 7 6 1 3.895 1 1 1 1 H18 bmse000012 7 6 2 67.020 1 1 1 1 C1 bmse000012 7 7 1 3.649 1 1 1 1 H17 bmse000012 7 7 1 3.649 1 1 1 1 H18 bmse000012 7 7 2 65.488 1 1 1 1 C1 bmse000012 7 8 1 3.554 1 1 1 1 H17 bmse000012 7 8 1 3.554 1 1 1 1 H18 bmse000012 7 8 2 65.267 1 1 1 1 C1 bmse000012 7 stop_ save_ save_spectral_peak_1H_pH8p01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_pH8p01 _Spectral_peak_list.Entry_ID bmse000012 _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 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 bmse000012 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 bmse000012 8 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000012 8 2 bmse000012 8 3 bmse000012 8 4 bmse000012 8 5 bmse000012 8 6 bmse000012 8 7 bmse000012 8 8 bmse000012 8 9 bmse000012 8 10 bmse000012 8 11 bmse000012 8 12 bmse000012 8 13 bmse000012 8 14 bmse000012 8 15 bmse000012 8 16 bmse000012 8 17 bmse000012 8 18 bmse000012 8 19 bmse000012 8 20 bmse000012 8 21 bmse000012 8 22 bmse000012 8 23 bmse000012 8 24 bmse000012 8 25 bmse000012 8 26 bmse000012 8 27 bmse000012 8 28 bmse000012 8 29 bmse000012 8 30 bmse000012 8 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 13590893 Height bmse000012 8 2 25819368 Height bmse000012 8 3 18668708 Height bmse000012 8 4 45024280 Height bmse000012 8 5 16034058 Height bmse000012 8 6 28693244 Height bmse000012 8 7 11755253 Height bmse000012 8 8 16675076 Height bmse000012 8 9 15553688 Height bmse000012 8 10 34354972 Height bmse000012 8 11 37747384 Height bmse000012 8 12 30855196 Height bmse000012 8 13 18255944 Height bmse000012 8 14 16006554 Height bmse000012 8 15 18245688 Height bmse000012 8 16 22249126 Height bmse000012 8 17 23807486 Height bmse000012 8 18 14558083 Height bmse000012 8 19 4154257 Height bmse000012 8 20 3499494 Height bmse000012 8 21 17188028 Height bmse000012 8 22 12173653 Height bmse000012 8 23 12771969 Height bmse000012 8 24 3990750 Height bmse000012 8 25 4023813 Height bmse000012 8 26 17708464 Height bmse000012 8 27 54356928 Height bmse000012 8 28 57542860 Height bmse000012 8 29 20984166 Height bmse000012 8 30 20379454 Height bmse000012 8 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 4.247 bmse000012 8 2 1 4.231 bmse000012 8 3 1 4.216 bmse000012 8 4 1 4.117 bmse000012 8 5 1 4.107 bmse000012 8 6 1 4.100 bmse000012 8 7 1 3.937 bmse000012 8 8 1 3.931 bmse000012 8 9 1 3.921 bmse000012 8 10 1 3.910 bmse000012 8 11 1 3.902 bmse000012 8 12 1 3.897 bmse000012 8 13 1 3.887 bmse000012 8 14 1 3.881 bmse000012 8 15 1 3.865 bmse000012 8 16 1 3.856 bmse000012 8 17 1 3.845 bmse000012 8 18 1 3.834 bmse000012 8 19 1 3.673 bmse000012 8 20 1 3.662 bmse000012 8 21 1 3.648 bmse000012 8 22 1 3.633 bmse000012 8 23 1 3.628 bmse000012 8 24 1 3.619 bmse000012 8 25 1 3.604 bmse000012 8 26 1 3.584 bmse000012 8 27 1 3.560 bmse000012 8 28 1 3.537 bmse000012 8 29 1 3.513 bmse000012 8 30 1 3.339 bmse000012 8 stop_ save_ save_spectral_peak_13C_pH8p01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C_pH8p01 _Spectral_peak_list.Entry_ID bmse000012 _Spectral_peak_list.ID 9 _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 bmse000012 9 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 bmse000012 9 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000012 9 2 bmse000012 9 3 bmse000012 9 4 bmse000012 9 5 bmse000012 9 6 bmse000012 9 7 bmse000012 9 8 bmse000012 9 9 bmse000012 9 10 bmse000012 9 11 bmse000012 9 12 bmse000012 9 13 bmse000012 9 14 bmse000012 9 15 bmse000012 9 16 bmse000012 9 17 bmse000012 9 18 bmse000012 9 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 17163272 Height bmse000012 9 2 89559200 Height bmse000012 9 3 20370388 Height bmse000012 9 4 9856396 Height bmse000012 9 5 9384526 Height bmse000012 9 6 45317768 Height bmse000012 9 7 45577780 Height bmse000012 9 8 18639696 Height bmse000012 9 9 95646896 Height bmse000012 9 10 94513584 Height bmse000012 9 11 40421000 Height bmse000012 9 12 42261712 Height bmse000012 9 13 8824290 Height bmse000012 9 14 8684657 Height bmse000012 9 15 14406186 Height bmse000012 9 16 72191432 Height bmse000012 9 17 17265758 Height bmse000012 9 18 8279139 Height bmse000012 9 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 1 107.201 bmse000012 9 2 1 104.235 bmse000012 9 3 1 84.480 bmse000012 9 4 1 83.234 bmse000012 9 5 1 83.166 bmse000012 9 6 1 82.739 bmse000012 9 7 1 82.674 bmse000012 9 8 1 78.554 bmse000012 9 9 1 77.879 bmse000012 9 10 1 77.083 bmse000012 9 11 1 67.024 bmse000012 9 12 1 66.988 bmse000012 9 13 1 66.140 bmse000012 9 14 1 66.106 bmse000012 9 15 1 65.587 bmse000012 9 16 1 65.342 bmse000012 9 17 1 60.197 bmse000012 9 18 1 51.627 bmse000012 9 stop_ save_