data_bmse000227 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000227 _Entry.Title biotin _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/BMSE000227 _Entry.BMRB_internal_directory_name biotin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000227 2 Ian Lewis ? bmse000227 3 Perrine Plisson ? bmse000227 4 Mark Anderson E. bmse000227 5 Catherine Bougault ? bmse000227 6 John Markley L. bmse000227 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 bmse000227 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000227 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000227 '1H chemical shifts' 16 bmse000227 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 . . 2006-04-15 2006-02-23 original BMRB 'Original spectra from MMC' bmse000227 2 . . 2007-02-13 2006-02-23 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000227 3 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000227 4 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000227 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000227 6 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000227 7 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000227 8 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000227 9 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000227 10 . . 2010-11-30 2006-02-23 update BMRB 'Added 2 PDB IDs to Chem_comp_db_link' bmse000227 11 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000227 12 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000227 13 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000227 14 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000227 15 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000227 16 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000227 17 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from biotin for database consistency' bmse000227 18 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000227 19 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85165038 to database loop' bmse000227 20 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000227 21 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000227 22 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000227 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000227 _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. bmse000227 1 2 T. Barrett T. ? bmse000227 1 3 D. Benson D. A. bmse000227 1 4 S. Bryant S. H. bmse000227 1 5 K. Canese K. ? bmse000227 1 6 V. Chetvenin V. ? bmse000227 1 7 D. Church D. M. bmse000227 1 8 M. DiCuccio M. ? bmse000227 1 9 R. Edgar R. ? bmse000227 1 10 S. Federhen S. ? bmse000227 1 11 L. Geer L. Y. bmse000227 1 12 W. Helmberg W. ? bmse000227 1 13 Y. Kapustin Y. ? bmse000227 1 14 D. Kenton D. L. bmse000227 1 15 O. Khovayko O. ? bmse000227 1 16 D. Lipman D. J. bmse000227 1 17 T. Madden T. L. bmse000227 1 18 D. Maglott D. R. bmse000227 1 19 J. Ostell J. ? bmse000227 1 20 K. Pruitt K. D. bmse000227 1 21 G. Schuler G. D. bmse000227 1 22 L. Schriml L. M. bmse000227 1 23 E. Sequeira E. ? bmse000227 1 24 S. Sherry S. T. bmse000227 1 25 K. Sirotkin K. ? bmse000227 1 26 A. Souvorov A. ? bmse000227 1 27 G. Starchenko G. ? bmse000227 1 28 T. Suzek T. O. bmse000227 1 29 R. Tatusov R. ? bmse000227 1 30 T. Tatusova T. A. bmse000227 1 31 L. Bagner L. ? bmse000227 1 32 E. Yaschenko E. ? bmse000227 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000227 _Assembly.ID 1 _Assembly.Name (+)-Biotin _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 biotin 1 $biotin yes native no no bmse000227 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_biotin _Entity.Sf_category entity _Entity.Sf_framecode biotin _Entity.Entry_ID bmse000227 _Entity.ID 1 _Entity.Name (+)-Biotin _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 bmse000227 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 bmse000227 _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 $biotin n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000227 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 bmse000227 _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 $biotin 'chemical synthesis' bmse000227 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 bmse000227 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name (+)-Biotin _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 N2 O3 S' _Chem_comp.Formula_weight 244.3106400000 _Chem_comp.Formula_mono_iso_wt_nat 244.08816308 _Chem_comp.Formula_mono_iso_wt_13C 254.121711458 _Chem_comp.Formula_mono_iso_wt_15N 246.082232867 _Chem_comp.Formula_mono_iso_wt_13C_15N 256.1157812447 _Chem_comp.Image_file_name bmse000227.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000227.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-Biotin synonym bmse000227 1 'Vitamin H' synonym bmse000227 1 'Coenzyme R' synonym bmse000227 1 3H-Biotin synonym bmse000227 1 Biotin synonym bmse000227 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/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 ; INCHI na na bmse000227 1 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHI ALATIS 3.003 bmse000227 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 '5-[(1R,5S,6S)-3-oxo-7-thia-2,4-diazabicyclo[3.3.0]oct-6-yl]pentanoic acid' IUPAC bmse000227 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 bmse000227 1 canonical C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 bmse000227 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 C8 C 8.3741 2.3359 1 bmse000227 1 O13 O 7.7062 3.0802 2 bmse000227 1 O14 O 9.3526 2.5421 3 bmse000227 1 C4 C 8.0634 1.3854 4 bmse000227 1 C2 C 7.0849 1.1792 5 bmse000227 1 C1 C 6.7742 0.2287 6 bmse000227 1 C3 C 5.7957 0.0225 7 bmse000227 1 C7 C 5.4851 -0.9281 8 bmse000227 1 S16 S 6.0687 -1.7328 9 bmse000227 1 C5 C 5.4851 -2.5375 10 bmse000227 1 C6 C 4.5388 -2.2328 11 bmse000227 1 N11 N 3.5878 -2.5418 12 bmse000227 1 C10 C 3.0000 -1.7328 13 bmse000227 1 O15 O 2.0000 -1.7328 14 bmse000227 1 N12 N 3.5878 -0.9238 15 bmse000227 1 C9 C 4.5388 -1.2328 16 bmse000227 1 H23 H 8.0840 0.7658 17 bmse000227 1 H24 H 8.6772 1.2981 18 bmse000227 1 H19 H 7.0643 1.7989 19 bmse000227 1 H20 H 6.4711 1.2665 20 bmse000227 1 H17 H 6.7948 -0.3910 21 bmse000227 1 H18 H 7.3880 0.1413 22 bmse000227 1 H21 H 5.7752 0.6421 23 bmse000227 1 H22 H 5.1819 0.1098 24 bmse000227 1 H28 H 6.0976 -0.8319 25 bmse000227 1 H25 H 5.2340 -3.1044 26 bmse000227 1 H26 H 6.0224 -2.8468 27 bmse000227 1 H27 H 4.5399 -3.0328 28 bmse000227 1 H30 H 3.3962 -3.1315 29 bmse000227 1 H31 H 3.3962 -0.3341 30 bmse000227 1 H29 H 4.5399 -0.4328 31 bmse000227 1 H32 H 9.5452 3.1315 32 bmse000227 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C8 C1 BMRB bmse000227 1 O13 O2 BMRB bmse000227 1 O14 O3 BMRB bmse000227 1 C4 C4 BMRB bmse000227 1 C2 C5 BMRB bmse000227 1 C1 C6 BMRB bmse000227 1 C3 C7 BMRB bmse000227 1 C7 C8 BMRB bmse000227 1 S16 S9 BMRB bmse000227 1 C5 C10 BMRB bmse000227 1 C6 C11 BMRB bmse000227 1 N11 N12 BMRB bmse000227 1 C10 C13 BMRB bmse000227 1 O15 O14 BMRB bmse000227 1 N12 N15 BMRB bmse000227 1 C9 C16 BMRB bmse000227 1 H23 H17 BMRB bmse000227 1 H24 H18 BMRB bmse000227 1 H19 H19 BMRB bmse000227 1 H20 H20 BMRB bmse000227 1 H17 H21 BMRB bmse000227 1 H18 H22 BMRB bmse000227 1 H21 H23 BMRB bmse000227 1 H22 H24 BMRB bmse000227 1 H28 H25 BMRB bmse000227 1 H25 H26 BMRB bmse000227 1 H26 H27 BMRB bmse000227 1 H27 H28 BMRB bmse000227 1 H30 H29 BMRB bmse000227 1 H31 H30 BMRB bmse000227 1 H29 H31 BMRB bmse000227 1 H32 H32 BMRB bmse000227 1 C8 C8 ALATIS bmse000227 1 O13 O13 ALATIS bmse000227 1 O14 O14 ALATIS bmse000227 1 C4 C4 ALATIS bmse000227 1 C2 C2 ALATIS bmse000227 1 C1 C1 ALATIS bmse000227 1 C3 C3 ALATIS bmse000227 1 C7 C7 ALATIS bmse000227 1 S16 S16 ALATIS bmse000227 1 C5 C5 ALATIS bmse000227 1 C6 C6 ALATIS bmse000227 1 N11 N11 ALATIS bmse000227 1 C10 C10 ALATIS bmse000227 1 O15 O15 ALATIS bmse000227 1 N12 N12 ALATIS bmse000227 1 C9 C9 ALATIS bmse000227 1 H23 H23 ALATIS bmse000227 1 H24 H24 ALATIS bmse000227 1 H19 H19 ALATIS bmse000227 1 H20 H20 ALATIS bmse000227 1 H17 H17 ALATIS bmse000227 1 H18 H18 ALATIS bmse000227 1 H21 H21 ALATIS bmse000227 1 H22 H22 ALATIS bmse000227 1 H28 H28 ALATIS bmse000227 1 H25 H25 ALATIS bmse000227 1 H26 H26 ALATIS bmse000227 1 H27 H27 ALATIS bmse000227 1 H30 H30 ALATIS bmse000227 1 H31 H31 ALATIS bmse000227 1 H29 H29 ALATIS bmse000227 1 H32 H32 ALATIS bmse000227 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 DOUB C8 O13 bmse000227 1 2 covalent SING C8 O14 bmse000227 1 3 covalent SING C8 C4 bmse000227 1 4 covalent SING O14 H32 bmse000227 1 5 covalent SING C4 C2 bmse000227 1 6 covalent SING C4 H23 bmse000227 1 7 covalent SING C4 H24 bmse000227 1 8 covalent SING C2 C1 bmse000227 1 9 covalent SING C2 H19 bmse000227 1 10 covalent SING C2 H20 bmse000227 1 11 covalent SING C1 C3 bmse000227 1 12 covalent SING C1 H17 bmse000227 1 13 covalent SING C1 H18 bmse000227 1 14 covalent SING C7 C3 bmse000227 1 15 covalent SING C3 H21 bmse000227 1 16 covalent SING C3 H22 bmse000227 1 17 covalent SING C7 S16 bmse000227 1 18 covalent SING C7 C9 bmse000227 1 19 covalent SING C7 H28 bmse000227 1 20 covalent SING S16 C5 bmse000227 1 21 covalent SING C5 C6 bmse000227 1 22 covalent SING C5 H25 bmse000227 1 23 covalent SING C5 H26 bmse000227 1 24 covalent SING C6 N11 bmse000227 1 25 covalent SING C6 C9 bmse000227 1 26 covalent SING C6 H27 bmse000227 1 27 covalent SING N11 C10 bmse000227 1 28 covalent SING N11 H30 bmse000227 1 29 covalent DOUB C10 O15 bmse000227 1 30 covalent SING C10 N12 bmse000227 1 31 covalent SING N12 C9 bmse000227 1 32 covalent SING N12 H31 bmse000227 1 33 covalent SING C9 H29 bmse000227 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 85165038 sid (+)-Biotin 'matching entry' bmse000227 1 no PubChem 749077 sid (+)-Biotin 'matching entry' bmse000227 1 no PubChem 171548 cid (+)-Biotin 'matching entry' bmse000227 1 no PubChem 3420 sid (+)-Biotin 'matching entry' bmse000227 1 no KEGG C00120 'compound ID' (+)-Biotin 'matching entry' bmse000227 1 no 'CAS Registry' 56846-45-8 'registry number' (+)-Biotin 'matching entry' bmse000227 1 no CHEBI 15956 ? (+)-Biotin 'matching entry' bmse000227 1 no PDB BTN 'Chemical Component' (+)-Biotin 'matching entry' bmse000227 1 no PDB BTQ 'Chemical Component' (+)-Biotin 'matching entry' bmse000227 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 bmse000227 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000227 _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 Biotin 'natural abundance' 1 $biotin Solute 100 mM Aldrich (+)-Biotin 07112KY bmse000227 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000227 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000227 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000227 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000227 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 bmse000227 _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 bmse000227 1 temperature 298 K bmse000227 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000227 _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' bmse000227 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000227 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000227 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000227 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000227 2 Processing bmse000227 2 'Data analysis' bmse000227 2 'Peak picking' bmse000227 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000227 _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' bmse000227 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000227 3 'Peak picking' bmse000227 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000227 _Software.ID 4 _Software.Name Mestrec loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Mestrelab Research' bmse000227 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000227 4 processing bmse000227 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 bmse000227 _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 bmse000227 _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 bmse000227 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000227 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000227 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000227 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000227 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000227 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' bmse000227 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000227 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000227 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000227 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000227 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000227 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000227 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000227 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000227 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000227 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000227 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000227 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000227 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000227 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000227 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000227 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000227 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000227 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 bmse000227 _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 bmse000227 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000227 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 bmse000227 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000227 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000227 1 3 '1D 13C' 1 $sample_1 bmse000227 1 4 '1D DEPT90' 1 $sample_1 bmse000227 1 5 '1D DEPT135' 1 $sample_1 bmse000227 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000227 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_4 bmse000227 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.Val_err _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 C8 C 13 186.53 0.01 1 C1 bmse000227 1 2 1 1 1 C4 C 13 40.06 0.01 1 C4 bmse000227 1 3 1 1 1 C2 C 13 28.42 0.01 1 C5 bmse000227 1 4 1 1 1 C1 C 13 31.018 0.01 1 C6 bmse000227 1 5 1 1 1 C3 C 13 30.43 0.01 1 C7 bmse000227 1 6 1 1 1 C7 C 13 58.09 0.01 1 C8 bmse000227 1 7 1 1 1 C5 C 13 42.48 0.01 1 C10 bmse000227 1 8 1 1 1 C6 C 13 62.99 0.01 1 C11 bmse000227 1 9 1 1 1 C10 C 13 168.12 0.01 1 C13 bmse000227 1 10 1 1 1 C9 C 13 64.73 0.01 1 C16 bmse000227 1 11 1 1 1 H23 H 1 2.185 0.005 1 H17 bmse000227 1 12 1 1 1 H24 H 1 2.185 0.005 1 H18 bmse000227 1 13 1 1 1 H19 H 1 1.597 0.01 1 H19 bmse000227 1 14 1 1 1 H20 H 1 1.597 0.01 1 H20 bmse000227 1 15 1 1 1 H17 H 1 1.41 0.01 1 H21 bmse000227 1 16 1 1 1 H18 H 1 1.41 0.01 1 H22 bmse000227 1 17 1 1 1 H21 H 1 1.712 0.005 2 H23 bmse000227 1 18 1 1 1 H22 H 1 1.597 0.1 2 H24 bmse000227 1 19 1 1 1 H28 H 1 3.35 0.01 1 H25 bmse000227 1 20 1 1 1 H25 H 1 2.995 0.005 1 H26 bmse000227 1 21 1 1 1 H26 H 1 2.770 0.005 1 H27 bmse000227 1 22 1 1 1 H27 H 1 4.60 0.01 1 H28 bmse000227 1 23 1 1 1 H29 H 1 4.43 0.01 1 H31 bmse000227 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 bmse000227 _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 bmse000227 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000227 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000227 1 2 bmse000227 1 3 bmse000227 1 4 bmse000227 1 5 bmse000227 1 6 bmse000227 1 7 bmse000227 1 8 bmse000227 1 9 bmse000227 1 10 bmse000227 1 11 bmse000227 1 12 bmse000227 1 13 bmse000227 1 14 bmse000227 1 15 bmse000227 1 16 bmse000227 1 17 bmse000227 1 18 bmse000227 1 19 bmse000227 1 20 bmse000227 1 21 bmse000227 1 22 bmse000227 1 23 bmse000227 1 24 bmse000227 1 25 bmse000227 1 26 bmse000227 1 27 bmse000227 1 28 bmse000227 1 29 bmse000227 1 30 bmse000227 1 31 bmse000227 1 32 bmse000227 1 33 bmse000227 1 34 bmse000227 1 35 bmse000227 1 36 bmse000227 1 37 bmse000227 1 38 bmse000227 1 39 bmse000227 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 0.94 Height bmse000227 1 2 3.82 Height bmse000227 1 3 4.35 Height bmse000227 1 4 5.08 Height bmse000227 1 5 4.85 Height bmse000227 1 6 4.97 Height bmse000227 1 7 5.26 Height bmse000227 1 8 4.26 Height bmse000227 1 9 4.09 Height bmse000227 1 10 2.11 Height bmse000227 1 11 3.27 Height bmse000227 1 12 3.42 Height bmse000227 1 13 3.45 Height bmse000227 1 14 2.19 Height bmse000227 1 15 4.01 Height bmse000227 1 16 4.09 Height bmse000227 1 17 5.42 Height bmse000227 1 18 5.26 Height bmse000227 1 19 8.47 Height bmse000227 1 20 6.46 Height bmse000227 1 21 5.95 Height bmse000227 1 22 12.50 Height bmse000227 1 23 7.56 Height bmse000227 1 24 0.69 Height bmse000227 1 25 1.77 Height bmse000227 1 26 2.79 Height bmse000227 1 27 3.45 Height bmse000227 1 28 2.92 Height bmse000227 1 29 1.45 Height bmse000227 1 30 1.97 Height bmse000227 1 31 6.65 Height bmse000227 1 32 10.32 Height bmse000227 1 33 8.04 Height bmse000227 1 34 1.37 Height bmse000227 1 35 2.52 Height bmse000227 1 36 7.26 Height bmse000227 1 37 7.81 Height bmse000227 1 38 4.45 Height bmse000227 1 39 1.34 Height bmse000227 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 4.8366 bmse000227 1 2 1 4.6173 bmse000227 1 3 1 4.6049 bmse000227 1 4 1 4.5977 bmse000227 1 5 1 4.5854 bmse000227 1 6 1 4.4511 bmse000227 1 7 1 4.4399 bmse000227 1 8 1 4.4314 bmse000227 1 9 1 4.4202 bmse000227 1 10 1 3.3718 bmse000227 1 11 1 3.3569 bmse000227 1 12 1 3.3497 bmse000227 1 13 1 3.3385 bmse000227 1 14 1 3.3236 bmse000227 1 15 1 3.0181 bmse000227 1 16 1 3.0057 bmse000227 1 17 1 2.9855 bmse000227 1 18 1 2.9731 bmse000227 1 19 1 2.7860 bmse000227 1 20 1 2.7534 bmse000227 1 21 1 2.2030 bmse000227 1 22 1 2.1847 bmse000227 1 23 1 2.1661 bmse000227 1 24 1 1.7666 bmse000227 1 25 1 1.7470 bmse000227 1 26 1 1.7313 bmse000227 1 27 1 1.7125 bmse000227 1 28 1 1.6960 bmse000227 1 29 1 1.6775 bmse000227 1 30 1 1.6321 bmse000227 1 31 1 1.6152 bmse000227 1 32 1 1.5964 bmse000227 1 33 1 1.5765 bmse000227 1 34 1 1.5446 bmse000227 1 35 1 1.4417 bmse000227 1 36 1 1.4224 bmse000227 1 37 1 1.4036 bmse000227 1 38 1 1.3844 bmse000227 1 39 1 1.3661 bmse000227 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 bmse000227 _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 bmse000227 2 2 H 1 'Full H' 1760.56338028169 bmse000227 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 bmse000227 2 3 $software_3 bmse000227 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000227 2 2 bmse000227 2 3 bmse000227 2 4 bmse000227 2 5 bmse000227 2 6 bmse000227 2 7 bmse000227 2 8 bmse000227 2 9 bmse000227 2 10 bmse000227 2 11 bmse000227 2 12 bmse000227 2 13 bmse000227 2 14 bmse000227 2 15 bmse000227 2 16 bmse000227 2 17 bmse000227 2 18 bmse000227 2 19 bmse000227 2 20 bmse000227 2 21 bmse000227 2 22 bmse000227 2 23 bmse000227 2 24 bmse000227 2 25 bmse000227 2 26 bmse000227 2 27 bmse000227 2 28 bmse000227 2 29 bmse000227 2 30 bmse000227 2 31 bmse000227 2 32 bmse000227 2 33 bmse000227 2 34 bmse000227 2 35 bmse000227 2 36 bmse000227 2 37 bmse000227 2 38 bmse000227 2 39 bmse000227 2 40 bmse000227 2 41 bmse000227 2 42 bmse000227 2 43 bmse000227 2 44 bmse000227 2 45 bmse000227 2 46 bmse000227 2 47 bmse000227 2 48 bmse000227 2 49 bmse000227 2 50 bmse000227 2 51 bmse000227 2 52 bmse000227 2 53 bmse000227 2 54 bmse000227 2 55 bmse000227 2 56 bmse000227 2 57 bmse000227 2 58 bmse000227 2 59 bmse000227 2 60 bmse000227 2 61 bmse000227 2 62 bmse000227 2 63 bmse000227 2 64 bmse000227 2 65 bmse000227 2 66 bmse000227 2 67 bmse000227 2 68 bmse000227 2 69 bmse000227 2 70 bmse000227 2 71 bmse000227 2 72 bmse000227 2 73 bmse000227 2 74 bmse000227 2 75 bmse000227 2 76 bmse000227 2 77 bmse000227 2 78 bmse000227 2 79 bmse000227 2 80 bmse000227 2 81 bmse000227 2 82 bmse000227 2 83 bmse000227 2 84 bmse000227 2 85 bmse000227 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 2.459918e+06 Height bmse000227 2 1 2.961092e+07 Volume bmse000227 2 2 2.897964e+06 Height bmse000227 2 2 3.246685e+07 Volume bmse000227 2 3 1.021792e+06 Height bmse000227 2 3 9.300775e+06 Volume bmse000227 2 4 1.007596e+06 Height bmse000227 2 4 9.972231e+06 Volume bmse000227 2 5 1.055491e+06 Height bmse000227 2 5 1.145961e+07 Volume bmse000227 2 6 4.538218e+05 Height bmse000227 2 6 4.454237e+05 Volume bmse000227 2 7 2.764674e+06 Height bmse000227 2 7 3.863606e+07 Volume bmse000227 2 8 2.017138e+06 Height bmse000227 2 8 1.985346e+07 Volume bmse000227 2 9 1.246698e+06 Height bmse000227 2 9 1.270440e+07 Volume bmse000227 2 10 1.274952e+06 Height bmse000227 2 10 1.558731e+07 Volume bmse000227 2 11 4.763847e+05 Height bmse000227 2 11 8.930895e+05 Volume bmse000227 2 12 1.772083e+06 Height bmse000227 2 12 2.723799e+07 Volume bmse000227 2 13 9.348104e+05 Height bmse000227 2 13 9.062932e+06 Volume bmse000227 2 14 6.060063e+05 Height bmse000227 2 14 3.367683e+06 Volume bmse000227 2 15 2.019328e+06 Height bmse000227 2 15 3.304512e+07 Volume bmse000227 2 16 1.532436e+06 Height bmse000227 2 16 2.320268e+07 Volume bmse000227 2 17 6.189596e+05 Height bmse000227 2 17 3.367683e+06 Volume bmse000227 2 18 5.461263e+06 Height bmse000227 2 18 8.955358e+07 Volume bmse000227 2 19 5.923152e+05 Height bmse000227 2 19 2.942786e+06 Volume bmse000227 2 20 6.215114e+06 Height bmse000227 2 20 8.224057e+07 Volume bmse000227 2 21 9.057511e+05 Height bmse000227 2 21 4.924741e+06 Volume bmse000227 2 22 7.264862e+05 Height bmse000227 2 22 1.937864e+06 Volume bmse000227 2 23 1.180805e+06 Height bmse000227 2 23 4.681839e+06 Volume bmse000227 2 24 9.309159e+06 Height bmse000227 2 24 5.431233e+07 Volume bmse000227 2 25 1.910714e+06 Height bmse000227 2 25 1.082063e+07 Volume bmse000227 2 26 5.474679e+05 Height bmse000227 2 26 9.557292e+05 Volume bmse000227 2 27 8.783288e+05 Height bmse000227 2 27 2.753814e+06 Volume bmse000227 2 28 8.581895e+06 Height bmse000227 2 28 5.044746e+07 Volume bmse000227 2 29 6.539940e+05 Height bmse000227 2 29 3.630918e+06 Volume bmse000227 2 30 8.288612e+05 Height bmse000227 2 30 9.629671e+06 Volume bmse000227 2 31 3.420175e+06 Height bmse000227 2 31 3.433706e+07 Volume bmse000227 2 32 2.419886e+06 Height bmse000227 2 32 1.990257e+07 Volume bmse000227 2 33 5.961531e+05 Height bmse000227 2 33 2.740869e+06 Volume bmse000227 2 34 1.334705e+07 Height bmse000227 2 34 8.925854e+07 Volume bmse000227 2 35 1.019351e+06 Height bmse000227 2 35 1.544506e+07 Volume bmse000227 2 36 5.534664e+06 Height bmse000227 2 36 4.912958e+07 Volume bmse000227 2 37 3.243841e+06 Height bmse000227 2 37 3.041923e+07 Volume bmse000227 2 38 7.016874e+05 Height bmse000227 2 38 1.971689e+06 Volume bmse000227 2 39 4.219098e+06 Height bmse000227 2 39 9.772234e+07 Volume bmse000227 2 40 8.529089e+05 Height bmse000227 2 40 1.226648e+07 Volume bmse000227 2 41 3.857732e+06 Height bmse000227 2 41 3.674772e+07 Volume bmse000227 2 42 2.699548e+06 Height bmse000227 2 42 2.195160e+07 Volume bmse000227 2 43 5.395818e+05 Height bmse000227 2 43 1.473911e+06 Volume bmse000227 2 44 6.599892e+05 Height bmse000227 2 44 4.549062e+06 Volume bmse000227 2 45 7.060671e+05 Height bmse000227 2 45 9.446533e+06 Volume bmse000227 2 46 1.695691e+06 Height bmse000227 2 46 5.129914e+07 Volume bmse000227 2 47 1.164442e+06 Height bmse000227 2 47 2.744186e+07 Volume bmse000227 2 48 4.549701e+05 Height bmse000227 2 48 4.472267e+05 Volume bmse000227 2 49 7.498538e+05 Height bmse000227 2 49 7.509204e+06 Volume bmse000227 2 50 2.107151e+06 Height bmse000227 2 50 3.201470e+07 Volume bmse000227 2 51 1.534054e+06 Height bmse000227 2 51 1.979811e+07 Volume bmse000227 2 52 9.517621e+05 Height bmse000227 2 52 1.749192e+07 Volume bmse000227 2 53 5.996544e+05 Height bmse000227 2 53 5.123168e+06 Volume bmse000227 2 54 8.828974e+05 Height bmse000227 2 54 1.483497e+07 Volume bmse000227 2 55 1.716835e+06 Height bmse000227 2 55 2.648943e+07 Volume bmse000227 2 56 1.339965e+06 Height bmse000227 2 56 1.737264e+07 Volume bmse000227 2 57 9.255652e+05 Height bmse000227 2 57 7.855064e+06 Volume bmse000227 2 58 2.846825e+06 Height bmse000227 2 58 3.391598e+07 Volume bmse000227 2 59 1.636668e+06 Height bmse000227 2 59 2.172502e+07 Volume bmse000227 2 60 5.375608e+06 Height bmse000227 2 60 8.558945e+07 Volume bmse000227 2 61 3.243281e+06 Height bmse000227 2 61 4.403920e+07 Volume bmse000227 2 62 1.283542e+06 Height bmse000227 2 62 8.188534e+06 Volume bmse000227 2 63 3.983380e+06 Height bmse000227 2 63 4.665144e+07 Volume bmse000227 2 64 8.006408e+06 Height bmse000227 2 64 1.107451e+08 Volume bmse000227 2 65 4.991334e+06 Height bmse000227 2 65 6.640926e+07 Volume bmse000227 2 66 2.318030e+06 Height bmse000227 2 66 4.308612e+07 Volume bmse000227 2 67 9.924622e+05 Height bmse000227 2 67 9.464427e+06 Volume bmse000227 2 68 2.933462e+06 Height bmse000227 2 68 6.622639e+07 Volume bmse000227 2 69 5.933018e+06 Height bmse000227 2 69 1.533448e+08 Volume bmse000227 2 70 3.628921e+06 Height bmse000227 2 70 1.043184e+08 Volume bmse000227 2 71 1.555921e+06 Height bmse000227 2 71 3.443453e+07 Volume bmse000227 2 72 8.490736e+05 Height bmse000227 2 72 6.900692e+06 Volume bmse000227 2 73 2.158109e+06 Height bmse000227 2 73 1.749144e+07 Volume bmse000227 2 74 1.400100e+06 Height bmse000227 2 74 1.736064e+07 Volume bmse000227 2 75 4.020805e+06 Height bmse000227 2 75 4.002648e+07 Volume bmse000227 2 76 4.085036e+06 Height bmse000227 2 76 5.600390e+07 Volume bmse000227 2 77 9.931186e+05 Height bmse000227 2 77 6.202688e+06 Volume bmse000227 2 78 2.402532e+06 Height bmse000227 2 78 1.876742e+07 Volume bmse000227 2 79 1.686233e+06 Height bmse000227 2 79 2.868557e+07 Volume bmse000227 2 80 4.619695e+06 Height bmse000227 2 80 4.475337e+07 Volume bmse000227 2 81 4.914422e+06 Height bmse000227 2 81 4.708861e+07 Volume bmse000227 2 82 5.496963e+05 Height bmse000227 2 82 2.648180e+06 Volume bmse000227 2 83 1.435636e+06 Height bmse000227 2 83 1.808197e+07 Volume bmse000227 2 84 2.580359e+06 Height bmse000227 2 84 4.419340e+07 Volume bmse000227 2 85 2.798452e+06 Height bmse000227 2 85 4.095698e+07 Volume bmse000227 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 4.616 2.231 bmse000227 2 1 2 4.606 4.305 bmse000227 2 2 1 4.453 2.388 bmse000227 2 2 2 4.606 4.172 bmse000227 2 3 1 3.361 2.247 bmse000227 2 3 2 4.606 4.207 bmse000227 2 4 1 3.002 2.356 bmse000227 2 4 2 4.605 4.484 bmse000227 2 5 1 2.783 2.185 bmse000227 2 5 2 4.606 4.200 bmse000227 2 6 1 3.362 2.089 bmse000227 2 6 2 4.447 7.047 bmse000227 2 7 1 4.616 2.166 bmse000227 2 7 2 4.445 6.035 bmse000227 2 8 1 4.454 2.244 bmse000227 2 8 2 4.445 5.160 bmse000227 2 9 1 3.002 2.370 bmse000227 2 9 2 4.444 5.554 bmse000227 2 10 1 2.783 2.174 bmse000227 2 10 2 4.445 6.119 bmse000227 2 11 1 4.616 1.879 bmse000227 2 11 2 3.361 5.281 bmse000227 2 12 1 3.361 2.219 bmse000227 2 12 2 3.355 8.695 bmse000227 2 13 1 2.192 2.228 bmse000227 2 13 2 3.355 6.800 bmse000227 2 14 1 1.718 2.457 bmse000227 2 14 2 3.355 6.889 bmse000227 2 15 1 1.597 2.675 bmse000227 2 15 2 3.355 5.947 bmse000227 2 16 1 1.411 2.330 bmse000227 2 16 2 3.355 6.462 bmse000227 2 17 1 1.718 2.528 bmse000227 2 17 2 3.346 6.156 bmse000227 2 18 1 3.005 2.448 bmse000227 2 18 2 3.019 7.021 bmse000227 2 19 1 4.452 2.170 bmse000227 2 19 2 2.991 3.265 bmse000227 2 20 1 3.004 2.451 bmse000227 2 20 2 2.985 4.947 bmse000227 2 21 1 2.783 2.034 bmse000227 2 21 2 2.983 6.542 bmse000227 2 22 1 4.614 2.039 bmse000227 2 22 2 2.794 2.554 bmse000227 2 23 1 4.453 2.330 bmse000227 2 23 2 2.794 2.471 bmse000227 2 24 1 2.782 2.385 bmse000227 2 24 2 2.792 2.807 bmse000227 2 25 1 2.997 2.582 bmse000227 2 25 2 2.789 2.588 bmse000227 2 26 1 4.613 1.863 bmse000227 2 26 2 2.762 2.831 bmse000227 2 27 1 4.452 2.339 bmse000227 2 27 2 2.760 2.510 bmse000227 2 28 1 2.781 2.483 bmse000227 2 28 2 2.759 2.615 bmse000227 2 29 1 3.362 2.175 bmse000227 2 29 2 2.208 3.478 bmse000227 2 30 1 1.719 2.636 bmse000227 2 30 2 2.206 2.584 bmse000227 2 31 1 1.597 2.771 bmse000227 2 31 2 2.207 3.149 bmse000227 2 32 1 1.411 2.505 bmse000227 2 32 2 2.207 3.100 bmse000227 2 33 1 3.362 1.941 bmse000227 2 33 2 2.193 3.686 bmse000227 2 34 1 2.192 2.403 bmse000227 2 34 2 2.190 2.818 bmse000227 2 35 1 1.721 2.457 bmse000227 2 35 2 2.186 3.388 bmse000227 2 36 1 1.597 2.798 bmse000227 2 36 2 2.190 2.834 bmse000227 2 37 1 1.410 2.531 bmse000227 2 37 2 2.189 3.066 bmse000227 2 38 1 3.361 2.268 bmse000227 2 38 2 2.172 2.585 bmse000227 2 39 1 2.190 2.326 bmse000227 2 39 2 2.175 4.179 bmse000227 2 40 1 1.720 2.545 bmse000227 2 40 2 2.168 4.839 bmse000227 2 41 1 1.596 2.808 bmse000227 2 41 2 2.172 2.965 bmse000227 2 42 1 1.410 2.551 bmse000227 2 42 2 2.172 3.116 bmse000227 2 43 1 1.722 2.587 bmse000227 2 43 2 1.754 3.500 bmse000227 2 44 1 2.193 2.243 bmse000227 2 44 2 1.735 4.102 bmse000227 2 45 1 1.720 2.638 bmse000227 2 45 2 1.736 3.480 bmse000227 2 46 1 1.598 2.735 bmse000227 2 46 2 1.731 8.969 bmse000227 2 47 1 1.411 2.323 bmse000227 2 47 2 1.733 8.985 bmse000227 2 48 1 3.362 2.198 bmse000227 2 48 2 1.719 3.560 bmse000227 2 49 1 2.192 2.284 bmse000227 2 49 2 1.720 4.020 bmse000227 2 50 1 1.597 2.740 bmse000227 2 50 2 1.719 3.914 bmse000227 2 51 1 1.410 2.398 bmse000227 2 51 2 1.719 4.071 bmse000227 2 52 1 1.718 2.577 bmse000227 2 52 2 1.716 3.803 bmse000227 2 53 1 2.192 2.276 bmse000227 2 53 2 1.703 4.134 bmse000227 2 54 1 1.718 2.459 bmse000227 2 54 2 1.699 5.566 bmse000227 2 55 1 1.597 2.753 bmse000227 2 55 2 1.703 3.918 bmse000227 2 56 1 1.410 2.426 bmse000227 2 56 2 1.702 4.258 bmse000227 2 57 1 3.362 2.160 bmse000227 2 57 2 1.621 3.949 bmse000227 2 58 1 2.192 2.274 bmse000227 2 58 2 1.618 3.902 bmse000227 2 59 1 1.719 2.505 bmse000227 2 59 2 1.619 3.364 bmse000227 2 60 1 1.598 2.756 bmse000227 2 60 2 1.619 3.555 bmse000227 2 61 1 1.411 2.411 bmse000227 2 61 2 1.619 3.692 bmse000227 2 62 1 3.361 2.172 bmse000227 2 62 2 1.603 3.493 bmse000227 2 63 1 2.192 2.268 bmse000227 2 63 2 1.601 4.373 bmse000227 2 64 1 1.597 2.708 bmse000227 2 64 2 1.601 3.757 bmse000227 2 65 1 1.411 2.396 bmse000227 2 65 2 1.601 3.979 bmse000227 2 66 1 1.719 2.539 bmse000227 2 66 2 1.599 3.646 bmse000227 2 67 1 3.361 2.114 bmse000227 2 67 2 1.585 4.501 bmse000227 2 68 1 2.192 2.241 bmse000227 2 68 2 1.588 10.192 bmse000227 2 69 1 1.596 2.635 bmse000227 2 69 2 1.585 7.789 bmse000227 2 70 1 1.411 2.356 bmse000227 2 70 2 1.582 13.720 bmse000227 2 71 1 1.718 2.593 bmse000227 2 71 2 1.581 4.105 bmse000227 2 72 1 3.362 2.159 bmse000227 2 72 2 1.428 4.165 bmse000227 2 73 1 2.192 2.338 bmse000227 2 73 2 1.427 3.392 bmse000227 2 74 1 1.719 2.548 bmse000227 2 74 2 1.426 3.197 bmse000227 2 75 1 1.597 2.769 bmse000227 2 75 2 1.427 3.200 bmse000227 2 76 1 1.410 2.423 bmse000227 2 76 2 1.427 3.662 bmse000227 2 77 1 3.361 2.188 bmse000227 2 77 2 1.411 3.429 bmse000227 2 78 1 2.192 2.360 bmse000227 2 78 2 1.410 3.225 bmse000227 2 79 1 1.719 2.534 bmse000227 2 79 2 1.408 3.580 bmse000227 2 80 1 1.596 2.777 bmse000227 2 80 2 1.409 3.122 bmse000227 2 81 1 1.410 2.443 bmse000227 2 81 2 1.409 3.483 bmse000227 2 82 1 3.361 2.161 bmse000227 2 82 2 1.393 3.600 bmse000227 2 83 1 2.192 2.332 bmse000227 2 83 2 1.392 3.874 bmse000227 2 84 1 1.596 2.699 bmse000227 2 84 2 1.393 4.322 bmse000227 2 85 1 1.409 2.387 bmse000227 2 85 2 1.393 4.857 bmse000227 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 bmse000227 _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 bmse000227 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000227 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000227 3 2 bmse000227 3 3 bmse000227 3 4 bmse000227 3 5 bmse000227 3 6 bmse000227 3 7 bmse000227 3 8 bmse000227 3 9 bmse000227 3 10 bmse000227 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 3.08 Height bmse000227 3 2 1.31 Height bmse000227 3 3 11.47 Height bmse000227 3 4 10.94 Height bmse000227 3 5 12.50 Height bmse000227 3 6 10.02 Height bmse000227 3 7 11.31 Height bmse000227 3 8 10.73 Height bmse000227 3 9 10.87 Height bmse000227 3 10 11.03 Height bmse000227 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 1 186.5202 bmse000227 3 2 1 168.1155 bmse000227 3 3 1 64.7083 bmse000227 3 4 1 62.9655 bmse000227 3 5 1 58.0656 bmse000227 3 6 1 42.4481 bmse000227 3 7 1 40.0331 bmse000227 3 8 1 30.9897 bmse000227 3 9 1 30.4007 bmse000227 3 10 1 28.3888 bmse000227 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 bmse000227 _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 bmse000227 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 bmse000227 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000227 4 2 bmse000227 4 3 bmse000227 4 4 bmse000227 4 5 bmse000227 4 6 bmse000227 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 10.52 Height bmse000227 4 2 10.02 Height bmse000227 4 3 11.74 Height bmse000227 4 4 1.40 Height bmse000227 4 5 1.01 Height bmse000227 4 6 1.33 Height bmse000227 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 64.7106 bmse000227 4 2 1 62.9678 bmse000227 4 3 1 58.0680 bmse000227 4 4 1 40.0363 bmse000227 4 5 1 30.9935 bmse000227 4 6 1 30.4024 bmse000227 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 bmse000227 _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 bmse000227 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 bmse000227 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000227 5 2 bmse000227 5 3 bmse000227 5 4 bmse000227 5 5 bmse000227 5 6 bmse000227 5 7 bmse000227 5 8 bmse000227 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 -7.50 Height bmse000227 5 2 -7.11 Height bmse000227 5 3 -8.50 Height bmse000227 5 4 6.57 Height bmse000227 5 5 7.34 Height bmse000227 5 6 7.83 Height bmse000227 5 7 6.17 Height bmse000227 5 8 7.44 Height bmse000227 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 64.7110 negative bmse000227 5 2 1 62.9680 negative bmse000227 5 3 1 58.0686 negative bmse000227 5 4 1 42.4509 positive bmse000227 5 5 1 40.0350 positive bmse000227 5 6 1 30.9926 positive bmse000227 5 7 1 30.4016 positive bmse000227 5 8 1 28.3920 positive bmse000227 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 bmse000227 _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 bmse000227 6 2 C 13 'Full C' 5534.03431101273 bmse000227 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 bmse000227 6 3 $software_3 bmse000227 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000227 6 2 bmse000227 6 3 bmse000227 6 4 bmse000227 6 5 bmse000227 6 6 bmse000227 6 7 bmse000227 6 8 bmse000227 6 9 bmse000227 6 10 bmse000227 6 11 bmse000227 6 12 bmse000227 6 13 bmse000227 6 14 bmse000227 6 15 bmse000227 6 16 bmse000227 6 17 bmse000227 6 18 bmse000227 6 19 bmse000227 6 20 bmse000227 6 21 bmse000227 6 22 bmse000227 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 2.497581e+08 Height bmse000227 6 1 2.872265e+09 Volume bmse000227 6 2 2.190410e+08 Height bmse000227 6 2 3.357786e+09 Volume bmse000227 6 3 2.660872e+08 Height bmse000227 6 3 4.008949e+09 Volume bmse000227 6 4 1.597656e+08 Height bmse000227 6 4 2.300098e+09 Volume bmse000227 6 5 2.141490e+08 Height bmse000227 6 5 2.349723e+09 Volume bmse000227 6 6 3.382939e+08 Height bmse000227 6 6 1.781896e+09 Volume bmse000227 6 7 2.666146e+08 Height bmse000227 6 7 1.247178e+09 Volume bmse000227 6 8 2.604907e+08 Height bmse000227 6 8 4.275666e+09 Volume bmse000227 6 9 5.254195e+08 Height bmse000227 6 9 3.552216e+09 Volume bmse000227 6 10 2.783292e+08 Height bmse000227 6 10 2.045133e+09 Volume bmse000227 6 11 1.084047e+08 Height bmse000227 6 11 1.405225e+09 Volume bmse000227 6 12 1.332514e+08 Height bmse000227 6 12 1.574041e+09 Volume bmse000227 6 13 1.067197e+08 Height bmse000227 6 13 1.089753e+09 Volume bmse000227 6 14 1.066286e+08 Height bmse000227 6 14 5.431734e+08 Volume bmse000227 6 15 1.772977e+08 Height bmse000227 6 15 1.454608e+09 Volume bmse000227 6 16 1.261816e+08 Height bmse000227 6 16 1.028181e+09 Volume bmse000227 6 17 2.420499e+08 Height bmse000227 6 17 3.129505e+09 Volume bmse000227 6 18 1.747221e+08 Height bmse000227 6 18 1.377850e+09 Volume bmse000227 6 19 6.786545e+07 Height bmse000227 6 19 4.352595e+08 Volume bmse000227 6 20 1.731304e+08 Height bmse000227 6 20 2.236779e+09 Volume bmse000227 6 21 2.257150e+08 Height bmse000227 6 21 2.023277e+09 Volume bmse000227 6 22 1.419672e+08 Height bmse000227 6 22 1.486911e+09 Volume bmse000227 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 62.964 2.227 bmse000227 6 1 2 4.605 4.313 bmse000227 6 2 1 64.713 2.506 bmse000227 6 2 2 4.442 6.161 bmse000227 6 3 1 58.075 2.183 bmse000227 6 3 2 3.352 13.664 bmse000227 6 4 1 42.447 2.136 bmse000227 6 4 2 3.017 7.646 bmse000227 6 5 1 42.448 2.136 bmse000227 6 5 2 2.984 5.639 bmse000227 6 6 1 42.446 2.277 bmse000227 6 6 2 2.791 2.852 bmse000227 6 7 1 42.449 2.360 bmse000227 6 7 2 2.758 2.671 bmse000227 6 8 1 40.043 2.131 bmse000227 6 8 2 2.205 5.248 bmse000227 6 9 1 40.043 2.251 bmse000227 6 9 2 2.189 3.052 bmse000227 6 10 1 40.044 2.233 bmse000227 6 10 2 2.172 3.129 bmse000227 6 11 1 30.403 2.288 bmse000227 6 11 2 1.735 4.108 bmse000227 6 12 1 30.403 2.238 bmse000227 6 12 2 1.719 3.733 bmse000227 6 13 1 30.402 2.290 bmse000227 6 13 2 1.702 3.548 bmse000227 6 14 1 30.413 2.353 bmse000227 6 14 2 1.623 3.096 bmse000227 6 15 1 28.394 2.555 bmse000227 6 15 2 1.618 3.294 bmse000227 6 16 1 30.415 2.387 bmse000227 6 16 2 1.602 3.492 bmse000227 6 17 1 28.390 2.487 bmse000227 6 17 2 1.599 3.687 bmse000227 6 18 1 28.403 2.796 bmse000227 6 18 2 1.581 3.136 bmse000227 6 19 1 30.411 2.147 bmse000227 6 19 2 1.575 5.955 bmse000227 6 20 1 30.987 2.654 bmse000227 6 20 2 1.427 3.846 bmse000227 6 21 1 30.993 2.716 bmse000227 6 21 2 1.409 3.014 bmse000227 6 22 1 30.991 2.593 bmse000227 6 22 2 1.390 3.521 bmse000227 6 stop_ save_