data_bmse000198 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000198 _Entry.Title 6_phosphogluconic_acid _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000198 _Entry.BMRB_internal_directory_name 6_phosphogluconic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000198 2 Ian Lewis ? bmse000198 3 Gareth Westler ? bmse000198 4 Mark Anderson E. bmse000198 5 John Markley L. bmse000198 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 bmse000198 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000198 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000198 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000198 4 . . 2007-10-03 2006-02-23 update Author 'Transitions provided by Gareth Westler' bmse000198 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000198 6 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000198 7 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000198 8 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000198 9 . . 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000198 10 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000198 11 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000198 12 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000198 13 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000198 14 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000198 15 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000198 16 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000198 17 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000198 18 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85165016 to database loop' bmse000198 19 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000198 20 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000198 21 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000198 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000198 _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. bmse000198 1 2 T. Barrett T. ? bmse000198 1 3 D. Benson D. A. bmse000198 1 4 S. Bryant S. H. bmse000198 1 5 K. Canese K. ? bmse000198 1 6 V. Chetvenin V. ? bmse000198 1 7 D. Church D. M. bmse000198 1 8 M. DiCuccio M. ? bmse000198 1 9 R. Edgar R. ? bmse000198 1 10 S. Federhen S. ? bmse000198 1 11 L. Geer L. Y. bmse000198 1 12 W. Helmberg W. ? bmse000198 1 13 Y. Kapustin Y. ? bmse000198 1 14 D. Kenton D. L. bmse000198 1 15 O. Khovayko O. ? bmse000198 1 16 D. Lipman D. J. bmse000198 1 17 T. Madden T. L. bmse000198 1 18 D. Maglott D. R. bmse000198 1 19 J. Ostell J. ? bmse000198 1 20 K. Pruitt K. D. bmse000198 1 21 G. Schuler G. D. bmse000198 1 22 L. Schriml L. M. bmse000198 1 23 E. Sequeira E. ? bmse000198 1 24 S. Sherry S. T. bmse000198 1 25 K. Sirotkin K. ? bmse000198 1 26 A. Souvorov A. ? bmse000198 1 27 G. Starchenko G. ? bmse000198 1 28 T. Suzek T. O. bmse000198 1 29 R. Tatusov R. ? bmse000198 1 30 T. Tatusova T. A. bmse000198 1 31 L. Bagner L. ? bmse000198 1 32 E. Yaschenko E. ? bmse000198 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000198 _Assembly.ID 1 _Assembly.Name '6-Phosphogluconic acid' _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 6_phosphogluconic_acid 1 $6_phosphogluconic_acid yes native no no bmse000198 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_6_phosphogluconic_acid _Entity.Sf_category entity _Entity.Sf_framecode 6_phosphogluconic_acid _Entity.Entry_ID bmse000198 _Entity.ID 1 _Entity.Name '6-Phosphogluconic acid' _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 bmse000198 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 bmse000198 _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 $6_phosphogluconic_acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000198 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 bmse000198 _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 $6_phosphogluconic_acid 'chemical synthesis' bmse000198 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 bmse000198 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '6-Phosphogluconic acid' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 O10 P' _Chem_comp.Formula_weight 276.1351810000 _Chem_comp.Formula_mono_iso_wt_nat 276.024633148 _Chem_comp.Formula_mono_iso_wt_13C 282.044762175 _Chem_comp.Formula_mono_iso_wt_15N 276.024633148 _Chem_comp.Formula_mono_iso_wt_13C_15N 282.044762175 _Chem_comp.Image_file_name bmse000198.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000198.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-Gluconic acid 6-(dihydrogen phosphate)' synonym bmse000198 1 6-Phospho-D-gluconate synonym bmse000198 1 6-Phosphogluconate synonym bmse000198 1 'Gluconic acid-6-phosphate' synonym bmse000198 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/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 ; INCHI na na bmse000198 1 InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 INCHI ALATIS 3.003 bmse000198 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,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid' IUPAC bmse000198 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]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O bmse000198 1 canonical C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O bmse000198 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 -0.2500 1 bmse000198 1 C5 C 4.2690 0.2500 2 bmse000198 1 C4 C 5.1350 -0.2500 3 bmse000198 1 C3 C 6.0010 0.2500 4 bmse000198 1 C2 C 6.8671 -0.2500 5 bmse000198 1 C1 C 7.7331 0.2500 6 bmse000198 1 O11 O 2.5369 0.2500 7 bmse000198 1 O12 O 3.4030 -1.2500 8 bmse000198 1 O10 O 4.2690 1.2500 9 bmse000198 1 O9 O 5.1350 -1.2500 10 bmse000198 1 O8 O 6.0010 1.2500 11 bmse000198 1 O7 O 6.8671 -1.2500 12 bmse000198 1 O16 O 8.5991 -0.2500 13 bmse000198 1 P17 P 9.4651 0.2500 14 bmse000198 1 O13 O 8.9651 1.1160 15 bmse000198 1 O14 O 10.3312 0.7500 16 bmse000198 1 O15 O 9.9651 -0.6160 17 bmse000198 1 H23 H 4.8059 0.5600 18 bmse000198 1 H22 H 5.6719 -0.5600 19 bmse000198 1 H21 H 6.5380 0.5600 20 bmse000198 1 H20 H 6.3301 -0.5600 21 bmse000198 1 H18 H 8.1316 0.7249 22 bmse000198 1 H19 H 7.3346 0.7249 23 bmse000198 1 H28 H 2.0000 -0.0600 24 bmse000198 1 H27 H 3.7321 1.5600 25 bmse000198 1 H26 H 4.5981 -1.5600 26 bmse000198 1 H25 H 6.5380 1.5600 27 bmse000198 1 H24 H 7.4040 -1.5600 28 bmse000198 1 H29 H 10.8681 0.4400 29 bmse000198 1 H30 H 9.6551 -1.1530 30 bmse000198 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 bmse000198 1 C5 C2 BMRB bmse000198 1 C4 C3 BMRB bmse000198 1 C3 C4 BMRB bmse000198 1 C2 C5 BMRB bmse000198 1 C1 C6 BMRB bmse000198 1 O11 O7 BMRB bmse000198 1 O12 O8 BMRB bmse000198 1 O10 O9 BMRB bmse000198 1 O9 O10 BMRB bmse000198 1 O8 O11 BMRB bmse000198 1 O7 O12 BMRB bmse000198 1 O16 O13 BMRB bmse000198 1 P17 P14 BMRB bmse000198 1 O13 O15 BMRB bmse000198 1 O14 O16 BMRB bmse000198 1 O15 O17 BMRB bmse000198 1 H23 H18 BMRB bmse000198 1 H22 H19 BMRB bmse000198 1 H21 H20 BMRB bmse000198 1 H20 H21 BMRB bmse000198 1 H18 H22 BMRB bmse000198 1 H19 H23 BMRB bmse000198 1 H28 H24 BMRB bmse000198 1 H27 H25 BMRB bmse000198 1 H26 H26 BMRB bmse000198 1 H25 H27 BMRB bmse000198 1 H24 H28 BMRB bmse000198 1 H29 H29 BMRB bmse000198 1 H30 H30 BMRB bmse000198 1 C6 C6 ALATIS bmse000198 1 C5 C5 ALATIS bmse000198 1 C4 C4 ALATIS bmse000198 1 C3 C3 ALATIS bmse000198 1 C2 C2 ALATIS bmse000198 1 C1 C1 ALATIS bmse000198 1 O11 O11 ALATIS bmse000198 1 O12 O12 ALATIS bmse000198 1 O10 O10 ALATIS bmse000198 1 O9 O9 ALATIS bmse000198 1 O8 O8 ALATIS bmse000198 1 O7 O7 ALATIS bmse000198 1 O16 O16 ALATIS bmse000198 1 P17 P17 ALATIS bmse000198 1 O13 O13 ALATIS bmse000198 1 O14 O14 ALATIS bmse000198 1 O15 O15 ALATIS bmse000198 1 H23 H23 ALATIS bmse000198 1 H22 H22 ALATIS bmse000198 1 H21 H21 ALATIS bmse000198 1 H20 H20 ALATIS bmse000198 1 H18 H18 ALATIS bmse000198 1 H19 H19 ALATIS bmse000198 1 H28 H28 ALATIS bmse000198 1 H27 H27 ALATIS bmse000198 1 H26 H26 ALATIS bmse000198 1 H25 H25 ALATIS bmse000198 1 H24 H24 ALATIS bmse000198 1 H29 H29 ALATIS bmse000198 1 H30 H30 ALATIS bmse000198 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 bmse000198 1 2 covalent SING C6 O11 bmse000198 1 3 covalent DOUB C6 O12 bmse000198 1 4 covalent SING C5 C4 bmse000198 1 5 covalent SING C5 O10 bmse000198 1 6 covalent SING C5 H23 bmse000198 1 7 covalent SING C4 C3 bmse000198 1 8 covalent SING C4 O9 bmse000198 1 9 covalent SING C4 H22 bmse000198 1 10 covalent SING C3 C2 bmse000198 1 11 covalent SING C3 O8 bmse000198 1 12 covalent SING C3 H21 bmse000198 1 13 covalent SING C2 C1 bmse000198 1 14 covalent SING C2 O7 bmse000198 1 15 covalent SING C2 H20 bmse000198 1 16 covalent SING C1 O16 bmse000198 1 17 covalent SING C1 H18 bmse000198 1 18 covalent SING C1 H19 bmse000198 1 19 covalent SING O11 H28 bmse000198 1 20 covalent SING O10 H27 bmse000198 1 21 covalent SING O9 H26 bmse000198 1 22 covalent SING O8 H25 bmse000198 1 23 covalent SING O7 H24 bmse000198 1 24 covalent SING O16 P17 bmse000198 1 25 covalent DOUB P17 O13 bmse000198 1 26 covalent SING P17 O14 bmse000198 1 27 covalent SING P17 O15 bmse000198 1 28 covalent SING O14 H29 bmse000198 1 29 covalent SING O15 H30 bmse000198 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 85165016 sid '6-Phosphogluconic acid' 'matching entry' bmse000198 1 no PubChem 668246 sid '6-Phosphogluconic acid' 'matching entry' bmse000198 1 no PubChem 91493 cid '6-Phosphogluconic acid' 'matching entry' bmse000198 1 no PubChem 3638 sid '6-Phosphogluconic acid' 'matching entry' bmse000198 1 no KEGG C00345 'compound ID' '6-Phosphogluconic acid' 'matching entry' bmse000198 1 no 'CAS Registry' 2464-13-3 'registry number' '6-Phosphogluconic acid' 'matching entry' bmse000198 1 no 'CAS Registry' 921-62-0 'registry number' '6-Phosphogluconic acid' 'matching entry' bmse000198 1 no CHEBI 16863 ? '6-Phosphogluconic acid' 'matching entry' bmse000198 1 no EINECS 213-069-9 ? '6-Phosphogluconic acid' 'matching entry' bmse000198 1 no PDB 6PG 'Chemical Component' '6-Phosphogluconic acid' 'matching entry' bmse000198 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 bmse000198 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000198 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 6-Phospho-D-gluconate 'natural abundance' 1 $6_phosphogluconic_acid Solute 100 mM Sigma '6-Phosphogluconic acid trisodium salt' 044K7004 bmse000198 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000198 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000198 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000198 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000198 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000198 _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 bmse000198 1 temperature 298 K bmse000198 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000198 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000198 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000198 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000198 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000198 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000198 2 Processing bmse000198 2 'Data analysis' bmse000198 2 'Peak picking' bmse000198 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000198 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000198 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000198 3 'Peak picking' bmse000198 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000198 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000198 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000198 4 'Peak picking' bmse000198 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000198 _NMR_spectrometer.ID 1 _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 bmse000198 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000198 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000198 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000198 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000198 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000198 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000198 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000198 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000198 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000198 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000198 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000198 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000198 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000198 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000198 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000198 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000198 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000198 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000198 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000198 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000198 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000198 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000198 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000198 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000198 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000198 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 bmse000198 _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 bmse000198 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000198 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000198 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000198 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_2 bmse000198 1 2 $software_4 bmse000198 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000198 1 2 bmse000198 1 3 bmse000198 1 4 bmse000198 1 5 bmse000198 1 6 bmse000198 1 7 bmse000198 1 8 bmse000198 1 9 bmse000198 1 10 bmse000198 1 11 bmse000198 1 12 bmse000198 1 13 bmse000198 1 14 bmse000198 1 15 bmse000198 1 16 bmse000198 1 17 bmse000198 1 18 bmse000198 1 19 bmse000198 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.93 Height bmse000198 1 2 7.93 Height bmse000198 1 3 9.34 Height bmse000198 1 4 5.29 Height bmse000198 1 5 7.48 Height bmse000198 1 6 4.70 Height bmse000198 1 7 1.02 Height bmse000198 1 8 5.83 Height bmse000198 1 9 7.41 Height bmse000198 1 10 3.95 Height bmse000198 1 11 0.85 Height bmse000198 1 12 1.84 Height bmse000198 1 13 12.50 Height bmse000198 1 14 0.67 Height bmse000198 1 15 0.68 Height bmse000198 1 16 4.16 Height bmse000198 1 17 0.66 Height bmse000198 1 18 1.30 Height bmse000198 1 19 0.57 Height bmse000198 1 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 4.7638 bmse000198 1 2 1 4.1751 bmse000198 1 3 1 4.1662 bmse000198 1 4 1 4.0819 bmse000198 1 5 1 4.0751 bmse000198 1 6 1 4.0674 bmse000198 1 7 1 3.9978 bmse000198 1 8 1 3.9683 bmse000198 1 9 1 3.9558 bmse000198 1 10 1 3.9371 bmse000198 1 11 1 3.9086 bmse000198 1 12 1 3.8426 bmse000198 1 13 1 3.8168 bmse000198 1 14 1 3.6506 bmse000198 1 15 1 3.6329 bmse000198 1 16 1 3.3415 bmse000198 1 17 1 1.1880 bmse000198 1 18 1 1.1703 bmse000198 1 19 1 1.1526 bmse000198 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000198 1 2 bmse000198 1 3 bmse000198 1 4 bmse000198 1 5 bmse000198 1 6 bmse000198 1 7 bmse000198 1 8 bmse000198 1 9 bmse000198 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 1.714 Height bmse000198 1 2 2.030 Height bmse000198 1 3 1.131 Height bmse000198 1 4 1.631 Height bmse000198 1 5 1.022 Height bmse000198 1 6 1.258 Height bmse000198 1 7 1.612 Height bmse000198 1 8 0.866 Height bmse000198 1 9 2.741 Height bmse000198 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 4.174 bmse000198 1 2 1 4.165 bmse000198 1 3 1 4.081 bmse000198 1 4 1 4.074 bmse000198 1 5 1 4.067 bmse000198 1 6 1 3.968 bmse000198 1 7 1 3.955 bmse000198 1 8 1 3.936 bmse000198 1 9 1 3.816 bmse000198 1 stop_ save_ save_spectral_peak_HH_TOCSY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HH_TOCSY _Spectral_peak_list.Entry_ID bmse000198 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D [1H,1H]-TOCSY' _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' 4807.69230769231 bmse000198 2 2 H 1 'Full H' 1980.68828918049 bmse000198 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 bmse000198 2 3 $software_3 bmse000198 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000198 2 2 bmse000198 2 3 bmse000198 2 4 bmse000198 2 5 bmse000198 2 6 bmse000198 2 7 bmse000198 2 8 bmse000198 2 9 bmse000198 2 10 bmse000198 2 11 bmse000198 2 12 bmse000198 2 13 bmse000198 2 14 bmse000198 2 15 bmse000198 2 16 bmse000198 2 17 bmse000198 2 18 bmse000198 2 19 bmse000198 2 20 bmse000198 2 21 bmse000198 2 22 bmse000198 2 23 bmse000198 2 24 bmse000198 2 25 bmse000198 2 26 bmse000198 2 27 bmse000198 2 28 bmse000198 2 29 bmse000198 2 30 bmse000198 2 31 bmse000198 2 32 bmse000198 2 33 bmse000198 2 34 bmse000198 2 35 bmse000198 2 36 bmse000198 2 37 bmse000198 2 38 bmse000198 2 39 bmse000198 2 40 bmse000198 2 41 bmse000198 2 42 bmse000198 2 43 bmse000198 2 44 bmse000198 2 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 9.045888e+04 Height bmse000198 2 1 1.702984e+05 Volume bmse000198 2 2 1.291317e+07 Height bmse000198 2 2 9.753798e+07 Volume bmse000198 2 3 1.170911e+07 Height bmse000198 2 3 8.273125e+07 Volume bmse000198 2 4 8.841951e+05 Height bmse000198 2 4 5.150116e+07 Volume bmse000198 2 5 6.489116e+05 Height bmse000198 2 5 3.159150e+06 Volume bmse000198 2 6 1.688163e+05 Height bmse000198 2 6 3.637174e+06 Volume bmse000198 2 7 1.063158e+07 Height bmse000198 2 7 8.904702e+07 Volume bmse000198 2 8 7.964660e+06 Height bmse000198 2 8 5.999702e+07 Volume bmse000198 2 9 3.952120e+06 Height bmse000198 2 9 3.117733e+07 Volume bmse000198 2 10 2.084607e+05 Height bmse000198 2 10 2.630608e+06 Volume bmse000198 2 11 5.979254e+05 Height bmse000198 2 11 3.375839e+06 Volume bmse000198 2 12 1.832388e+06 Height bmse000198 2 12 1.621033e+07 Volume bmse000198 2 13 1.085765e+05 Height bmse000198 2 13 5.567403e+05 Volume bmse000198 2 14 4.735666e+05 Height bmse000198 2 14 4.970592e+06 Volume bmse000198 2 15 1.486250e+07 Height bmse000198 2 15 2.985155e+08 Volume bmse000198 2 16 7.059702e+06 Height bmse000198 2 16 7.704405e+07 Volume bmse000198 2 17 6.220518e+05 Height bmse000198 2 17 4.607578e+07 Volume bmse000198 2 18 3.358004e+05 Height bmse000198 2 18 1.215046e+07 Volume bmse000198 2 19 2.051090e+06 Height bmse000198 2 19 3.490312e+07 Volume bmse000198 2 20 6.114909e+05 Height bmse000198 2 20 5.093218e+06 Volume bmse000198 2 21 1.837755e+05 Height bmse000198 2 21 9.114876e+05 Volume bmse000198 2 22 1.735738e+05 Height bmse000198 2 22 1.542186e+06 Volume bmse000198 2 23 2.426557e+06 Height bmse000198 2 23 2.211011e+07 Volume bmse000198 2 24 1.518378e+07 Height bmse000198 2 24 1.297622e+08 Volume bmse000198 2 25 2.440818e+07 Height bmse000198 2 25 1.845713e+08 Volume bmse000198 2 26 9.614284e+05 Height bmse000198 2 26 7.951236e+06 Volume bmse000198 2 27 4.065501e+06 Height bmse000198 2 27 3.221754e+07 Volume bmse000198 2 28 1.248846e+05 Height bmse000198 2 28 1.914058e+06 Volume bmse000198 2 29 1.102630e+05 Height bmse000198 2 29 3.400348e+05 Volume bmse000198 2 30 1.258867e+05 Height bmse000198 2 30 3.749483e+05 Volume bmse000198 2 31 7.515870e+04 Height bmse000198 2 31 7.263666e+04 Volume bmse000198 2 32 3.059596e+05 Height bmse000198 2 32 2.471800e+06 Volume bmse000198 2 33 9.675511e+04 Height bmse000198 2 33 3.134327e+05 Volume bmse000198 2 34 3.278912e+05 Height bmse000198 2 34 2.648220e+06 Volume bmse000198 2 35 1.085609e+05 Height bmse000198 2 35 3.326625e+05 Volume bmse000198 2 36 9.554333e+04 Height bmse000198 2 36 5.176856e+05 Volume bmse000198 2 37 1.187095e+05 Height bmse000198 2 37 5.176856e+05 Volume bmse000198 2 38 2.467439e+06 Height bmse000198 2 38 1.260761e+07 Volume bmse000198 2 39 1.276872e+05 Height bmse000198 2 39 4.335503e+05 Volume bmse000198 2 40 1.021679e+05 Height bmse000198 2 40 3.607708e+05 Volume bmse000198 2 41 8.940268e+04 Height bmse000198 2 41 3.178287e+05 Volume bmse000198 2 42 6.954519e+05 Height bmse000198 2 42 4.597316e+06 Volume bmse000198 2 43 1.061622e+05 Height bmse000198 2 43 4.892324e+05 Volume bmse000198 2 44 2.173841e+05 Height bmse000198 2 44 1.831482e+06 Volume bmse000198 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Line_width_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.361 2.287 bmse000198 2 1 2 4.357 4.157 bmse000198 2 2 1 4.181 2.341 bmse000198 2 2 2 4.176 3.555 bmse000198 2 3 1 4.086 2.235 bmse000198 2 3 2 4.176 3.667 bmse000198 2 4 1 4.237 4.573 bmse000198 2 4 2 4.172 2.741 bmse000198 2 5 1 3.822 1.891 bmse000198 2 5 2 4.171 3.371 bmse000198 2 6 1 4.167 2.561 bmse000198 2 6 2 4.152 2.818 bmse000198 2 7 1 4.181 2.349 bmse000198 2 7 2 4.082 3.669 bmse000198 2 8 1 4.086 2.242 bmse000198 2 8 2 4.082 3.775 bmse000198 2 9 1 3.827 2.363 bmse000198 2 9 2 4.081 3.555 bmse000198 2 10 1 4.353 3.584 bmse000198 2 10 2 4.073 2.652 bmse000198 2 11 1 3.971 2.536 bmse000198 2 11 2 4.074 2.583 bmse000198 2 12 1 3.962 2.526 bmse000198 2 12 2 4.008 3.377 bmse000198 2 13 1 4.082 2.671 bmse000198 2 13 2 4.004 3.866 bmse000198 2 14 1 4.081 2.544 bmse000198 2 14 2 3.972 2.957 bmse000198 2 15 1 3.974 2.363 bmse000198 2 15 2 3.974 9.605 bmse000198 2 16 1 3.824 2.211 bmse000198 2 16 2 3.963 3.912 bmse000198 2 17 1 4.069 5.865 bmse000198 2 17 2 3.957 2.869 bmse000198 2 18 1 4.071 4.353 bmse000198 2 18 2 3.941 2.987 bmse000198 2 19 1 3.976 2.537 bmse000198 2 19 2 3.920 4.136 bmse000198 2 20 1 3.825 2.333 bmse000198 2 20 2 3.915 3.246 bmse000198 2 21 1 3.896 1.876 bmse000198 2 21 2 3.907 3.808 bmse000198 2 22 1 3.870 2.687 bmse000198 2 22 2 3.870 3.531 bmse000198 2 23 1 3.969 2.850 bmse000198 2 23 2 3.850 2.665 bmse000198 2 24 1 3.970 2.739 bmse000198 2 24 2 3.825 3.035 bmse000198 2 25 1 3.826 2.375 bmse000198 2 25 2 3.824 3.461 bmse000198 2 26 1 4.177 2.991 bmse000198 2 26 2 3.819 2.642 bmse000198 2 27 1 4.085 2.464 bmse000198 2 27 2 3.822 3.300 bmse000198 2 28 1 4.236 3.490 bmse000198 2 28 2 3.814 1.894 bmse000198 2 29 1 3.901 2.927 bmse000198 2 29 2 3.789 2.953 bmse000198 2 30 1 3.707 2.250 bmse000198 2 30 2 3.706 2.724 bmse000198 2 31 1 1.178 2.898 bmse000198 2 31 2 3.674 2.880 bmse000198 2 32 1 3.651 2.685 bmse000198 2 32 2 3.657 2.849 bmse000198 2 33 1 1.176 2.628 bmse000198 2 33 2 3.658 2.998 bmse000198 2 34 1 3.649 2.601 bmse000198 2 34 2 3.640 2.784 bmse000198 2 35 1 1.173 2.778 bmse000198 2 35 2 3.640 2.607 bmse000198 2 36 1 3.447 4.137 bmse000198 2 36 2 3.343 2.291 bmse000198 2 37 1 3.416 2.739 bmse000198 2 37 2 3.344 2.206 bmse000198 2 38 1 3.352 2.283 bmse000198 2 38 2 3.348 2.767 bmse000198 2 39 1 2.397 2.509 bmse000198 2 39 2 2.398 2.738 bmse000198 2 40 1 3.657 3.654 bmse000198 2 40 2 1.194 2.875 bmse000198 2 41 1 3.653 3.326 bmse000198 2 41 2 1.177 3.101 bmse000198 2 42 1 1.173 2.397 bmse000198 2 42 2 1.177 2.786 bmse000198 2 43 1 3.648 3.557 bmse000198 2 43 2 1.159 2.531 bmse000198 2 44 1 1.172 2.761 bmse000198 2 44 2 1.159 2.614 bmse000198 2 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 bmse000198 _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 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' 25062.656641604 bmse000198 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_2 bmse000198 3 2 $software_4 bmse000198 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000198 3 2 bmse000198 3 3 bmse000198 3 4 bmse000198 3 5 bmse000198 3 6 bmse000198 3 7 bmse000198 3 8 bmse000198 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 3.57 Height bmse000198 3 2 10.24 Height bmse000198 3 3 12.34 Height bmse000198 3 4 12.50 Height bmse000198 3 5 6.13 Height bmse000198 3 6 6.00 Height bmse000198 3 7 5.30 Height bmse000198 3 8 5.02 Height bmse000198 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 181.6058 bmse000198 3 2 1 76.8710 bmse000198 3 3 1 74.5728 bmse000198 3 4 1 73.5923 bmse000198 3 5 1 73.3427 bmse000198 3 6 1 73.2817 bmse000198 3 7 1 67.8378 bmse000198 3 8 1 67.7897 bmse000198 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000198 3 2 bmse000198 3 3 bmse000198 3 4 bmse000198 3 5 bmse000198 3 6 bmse000198 3 7 bmse000198 3 8 bmse000198 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 26.742 Height bmse000198 3 2 84.101 Height bmse000198 3 3 93.523 Height bmse000198 3 4 95.544 Height bmse000198 3 5 51.454 Height bmse000198 3 6 49.072 Height bmse000198 3 7 41.619 Height bmse000198 3 8 37.750 Height bmse000198 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 1 181.633 bmse000198 3 2 1 76.890 bmse000198 3 3 1 74.599 bmse000198 3 4 1 73.618 bmse000198 3 5 1 73.365 bmse000198 3 6 1 73.304 bmse000198 3 7 1 67.863 bmse000198 3 8 1 67.813 bmse000198 3 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 bmse000198 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000198 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000198 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000198 4 2 bmse000198 4 3 bmse000198 4 4 bmse000198 4 5 bmse000198 4 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 10.05 Height bmse000198 4 2 11.04 Height bmse000198 4 3 11.58 Height bmse000198 4 4 5.40 Height bmse000198 4 5 5.36 Height bmse000198 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 76.8721 bmse000198 4 2 1 74.5758 bmse000198 4 3 1 73.5945 bmse000198 4 4 1 73.3458 bmse000198 4 5 1 73.2849 bmse000198 4 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 bmse000198 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000198 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 2 $software_2 bmse000198 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000198 5 2 bmse000198 5 3 bmse000198 5 4 bmse000198 5 5 bmse000198 5 6 bmse000198 5 7 bmse000198 5 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 -7.27 Height bmse000198 5 2 -8.05 Height bmse000198 5 3 -8.50 Height bmse000198 5 4 -3.95 Height bmse000198 5 5 -3.87 Height bmse000198 5 6 4.47 Height bmse000198 5 7 4.41 Height bmse000198 5 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 76.8726 negative bmse000198 5 2 1 74.5763 negative bmse000198 5 3 1 73.5950 negative bmse000198 5 4 1 73.3464 negative bmse000198 5 5 1 73.2855 negative bmse000198 5 6 1 67.8413 positive bmse000198 5 7 1 67.7928 positive bmse000198 5 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000198 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000198 6 2 C 13 'Full C' 6641.2086999834 bmse000198 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 bmse000198 6 3 $software_3 bmse000198 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000198 6 2 bmse000198 6 3 bmse000198 6 4 bmse000198 6 5 bmse000198 6 6 bmse000198 6 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 4.708749e+08 Height bmse000198 6 1 3.254770e+09 Volume bmse000198 6 2 4.143941e+08 Height bmse000198 6 2 3.346524e+09 Volume bmse000198 6 3 3.489569e+08 Height bmse000198 6 3 4.078021e+09 Volume bmse000198 6 4 9.796846e+07 Height bmse000198 6 4 6.906639e+08 Volume bmse000198 6 5 4.454121e+08 Height bmse000198 6 5 2.740259e+09 Volume bmse000198 6 6 2.999230e+08 Height bmse000198 6 6 2.619178e+09 Volume bmse000198 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Line_width_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 76.876 2.157 bmse000198 6 1 2 4.174 3.669 bmse000198 6 2 1 73.595 2.416 bmse000198 6 2 2 4.079 3.616 bmse000198 6 3 1 67.831 2.244 bmse000198 6 3 2 3.960 4.485 bmse000198 6 4 1 74.579 2.158 bmse000198 6 4 2 3.846 3.025 bmse000198 6 5 1 74.573 2.143 bmse000198 6 5 2 3.823 3.238 bmse000198 6 6 1 73.313 2.312 bmse000198 6 6 2 3.822 3.656 bmse000198 6 stop_ save_