data_bmse000227 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.Details ? _Entry.BMRB_internal_directory_name biotin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _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.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-04-15 2006-04-15 original BMRB "Original spectra from MMC" bmse000227 2 2007-02-13 2007-02-12 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000227 3 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000227 4 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000227 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000227 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000227 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000227 8 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000227 9 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000227 10 2010-11-30 2010-11-30 update BMRB "Added 2 PDB IDs to Chem_comp_db_link" bmse000227 11 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000227 12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000227 13 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000227 14 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000227 15 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000227 16 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000227 17 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from biotin for database consistency" bmse000227 18 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000227 19 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165038 to database loop" bmse000227 20 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000227 stop_ save_ 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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _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_ 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.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 biotin 1 $biotin yes native no no . . . bmse000227 1 stop_ save_ save_biotin _Entity.Sf_category entity _Entity.Sf_framecode biotin _Entity.Entry_ID bmse000227 _Entity.ID 1 _Entity.BMRB_code ? _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_ 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.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _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_ 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.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $biotin . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000227 1 stop_ save_ 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.BMRB_code ? _Chem_comp.PDB_code ? _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.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _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 standards/biotin/lit/3420.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/biotin/lit/3420.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? 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_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.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 8.3741 2.3359 bmse000227 1 O2 O ? ? ? ? 7.7062 3.0802 bmse000227 1 O3 O ? ? ? ? 9.3526 2.5421 bmse000227 1 C4 C ? ? ? ? 8.0634 1.3854 bmse000227 1 C5 C ? ? ? ? 7.0849 1.1792 bmse000227 1 C6 C ? ? ? ? 6.7742 0.2287 bmse000227 1 C7 C ? ? ? ? 5.7957 0.0225 bmse000227 1 C8 C ? ? ? ? 5.4851 -0.9281 bmse000227 1 S9 S ? ? ? ? 6.0687 -1.7328 bmse000227 1 C10 C ? ? ? ? 5.4851 -2.5375 bmse000227 1 C11 C ? ? ? ? 4.5388 -2.2328 bmse000227 1 N12 N ? ? ? ? 3.5878 -2.5418 bmse000227 1 C13 C ? ? ? ? 3.0000 -1.7328 bmse000227 1 O14 O ? ? ? ? 2.0000 -1.7328 bmse000227 1 N15 N ? ? ? ? 3.5878 -0.9238 bmse000227 1 C16 C ? ? ? ? 4.5388 -1.2328 bmse000227 1 H17 H ? ? ? ? 8.0840 0.7658 bmse000227 1 H18 H ? ? ? ? 8.6772 1.2981 bmse000227 1 H19 H ? ? ? ? 7.0643 1.7989 bmse000227 1 H20 H ? ? ? ? 6.4711 1.2665 bmse000227 1 H21 H ? ? ? ? 6.7948 -0.3910 bmse000227 1 H22 H ? ? ? ? 7.3880 0.1413 bmse000227 1 H23 H ? ? ? ? 5.7752 0.6421 bmse000227 1 H24 H ? ? ? ? 5.1819 0.1098 bmse000227 1 H25 H ? ? ? ? 6.0976 -0.8319 bmse000227 1 H26 H ? ? ? ? 5.2340 -3.1044 bmse000227 1 H27 H ? ? ? ? 6.0224 -2.8468 bmse000227 1 H28 H ? ? ? ? 4.5399 -3.0328 bmse000227 1 H29 H ? ? ? ? 3.3962 -3.1315 bmse000227 1 H30 H ? ? ? ? 3.3962 -0.3341 bmse000227 1 H31 H ? ? ? ? 4.5399 -0.4328 bmse000227 1 H32 H ? ? ? ? 9.5452 3.1315 bmse000227 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000227 1 O2 O2 BMRB bmse000227 1 O3 O3 BMRB bmse000227 1 C4 C4 BMRB bmse000227 1 C5 C5 BMRB bmse000227 1 C6 C6 BMRB bmse000227 1 C7 C7 BMRB bmse000227 1 C8 C8 BMRB bmse000227 1 S9 S9 BMRB bmse000227 1 C10 C10 BMRB bmse000227 1 C11 C11 BMRB bmse000227 1 N12 N12 BMRB bmse000227 1 C13 C13 BMRB bmse000227 1 O14 O14 BMRB bmse000227 1 N15 N15 BMRB bmse000227 1 C16 C16 BMRB bmse000227 1 H17 H17 BMRB bmse000227 1 H18 H18 BMRB bmse000227 1 H19 H19 BMRB bmse000227 1 H20 H20 BMRB bmse000227 1 H21 H21 BMRB bmse000227 1 H22 H22 BMRB bmse000227 1 H23 H23 BMRB bmse000227 1 H24 H24 BMRB bmse000227 1 H25 H25 BMRB bmse000227 1 H26 H26 BMRB bmse000227 1 H27 H27 BMRB bmse000227 1 H28 H28 BMRB bmse000227 1 H29 H29 BMRB bmse000227 1 H30 H30 BMRB bmse000227 1 H31 H31 BMRB bmse000227 1 H32 H32 BMRB 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB C1 O2 ? bmse000227 1 2 covalent SING C1 O3 ? bmse000227 1 3 covalent SING C1 C4 ? bmse000227 1 4 covalent SING O3 H32 ? bmse000227 1 5 covalent SING C4 C5 ? bmse000227 1 6 covalent SING C4 H17 ? bmse000227 1 7 covalent SING C4 H18 ? bmse000227 1 8 covalent SING C5 C6 ? bmse000227 1 9 covalent SING C5 H19 ? bmse000227 1 10 covalent SING C5 H20 ? bmse000227 1 11 covalent SING C6 C7 ? bmse000227 1 12 covalent SING C6 H21 ? bmse000227 1 13 covalent SING C6 H22 ? bmse000227 1 14 covalent SING C8 C7 ? bmse000227 1 15 covalent SING C7 H23 ? bmse000227 1 16 covalent SING C7 H24 ? bmse000227 1 17 covalent SING C8 S9 ? bmse000227 1 18 covalent SING C8 C16 ? bmse000227 1 19 covalent SING C8 H25 ? bmse000227 1 20 covalent SING S9 C10 ? bmse000227 1 21 covalent SING C10 C11 ? bmse000227 1 22 covalent SING C10 H26 ? bmse000227 1 23 covalent SING C10 H27 ? bmse000227 1 24 covalent SING C11 N12 ? bmse000227 1 25 covalent SING C11 C16 ? bmse000227 1 26 covalent SING C11 H28 ? bmse000227 1 27 covalent SING N12 C13 ? bmse000227 1 28 covalent SING N12 H29 ? bmse000227 1 29 covalent DOUB C13 O14 ? bmse000227 1 30 covalent SING C13 N15 ? bmse000227 1 31 covalent SING N15 C16 ? bmse000227 1 32 covalent SING N15 H30 ? bmse000227 1 33 covalent SING C16 H31 ? 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _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_ 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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _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_ 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_err _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_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000227 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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 _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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_ 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_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000227 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_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.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/biotin/nmr/bmse000227/1H/* "Time-domain (raw spectral data)" ? bmse000227 1 1 standards/biotin/nmr/bmse000227/peak_lists/1H.list "Peak lists" ? bmse000227 1 1 standards/biotin/nmr/bmse000227/spectra_png/1H.png "Spectral image" ? bmse000227 1 2 standards/biotin/nmr/bmse000227/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000227 1 2 standards/biotin/nmr/bmse000227/peak_lists/HH_TOCSY.list "Peak lists" ? bmse000227 1 2 standards/biotin/nmr/bmse000227/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000227 1 3 standards/biotin/nmr/bmse000227/13C/* "Time-domain (raw spectral data)" ? bmse000227 1 3 standards/biotin/nmr/bmse000227/peak_lists/13C.list "Peak lists" ? bmse000227 1 3 standards/biotin/nmr/bmse000227/spectra_png/13C.png "Spectral image" ? bmse000227 1 4 standards/biotin/nmr/bmse000227/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000227 1 4 standards/biotin/nmr/bmse000227/peak_lists/DEPT_90.list "Peak lists" ? bmse000227 1 4 standards/biotin/nmr/bmse000227/spectra_png/DEPT_90.png "Spectral image" ? bmse000227 1 5 standards/biotin/nmr/bmse000227/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000227 1 5 standards/biotin/nmr/bmse000227/peak_lists/DEPT_135.list "Peak lists" ? bmse000227 1 5 standards/biotin/nmr/bmse000227/spectra_png/DEPT_135.png "Spectral image" ? bmse000227 1 6 standards/biotin/nmr/bmse000227/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000227 1 6 standards/biotin/nmr/bmse000227/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000227 1 6 standards/biotin/nmr/bmse000227/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000227 1 stop_ save_ 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 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _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 # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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.Method_ID _Chem_shift_software.Method_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.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 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 C5 C 13 28.42 0.01 ? 1 ? ? ? C5 ? bmse000227 1 4 1 1 1 C6 C 13 31.018 0.01 ? 1 ? ? ? C6 ? bmse000227 1 5 1 1 1 C7 C 13 30.43 0.01 ? 1 ? ? ? C7 ? bmse000227 1 6 1 1 1 C8 C 13 58.09 0.01 ? 1 ? ? ? C8 ? bmse000227 1 7 1 1 1 C10 C 13 42.48 0.01 ? 1 ? ? ? C10 ? bmse000227 1 8 1 1 1 C11 C 13 62.99 0.01 ? 1 ? ? ? C11 ? bmse000227 1 9 1 1 1 C13 C 13 168.12 0.01 ? 1 ? ? ? C13 ? bmse000227 1 10 1 1 1 C16 C 13 64.73 0.01 ? 1 ? ? ? C16 ? bmse000227 1 11 1 1 1 H17 H 1 2.185 0.005 ? 1 ? ? ? H17 ? bmse000227 1 12 1 1 1 H18 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 H21 H 1 1.41 0.01 ? 1 ? ? ? H21 ? bmse000227 1 16 1 1 1 H22 H 1 1.41 0.01 ? 1 ? ? ? H22 ? bmse000227 1 17 1 1 1 H23 H 1 1.712 0.005 ? 2 ? ? ? H23 ? bmse000227 1 18 1 1 1 H24 H 1 1.597 0.1 ? 2 ? ? ? H24 ? bmse000227 1 19 1 1 1 H25 H 1 3.35 0.01 ? 1 ? ? ? H25 ? bmse000227 1 20 1 1 1 H26 H 1 2.995 0.005 ? 1 ? ? ? H26 ? bmse000227 1 21 1 1 1 H27 H 1 2.770 0.005 ? 1 ? ? ? H27 ? bmse000227 1 22 1 1 1 H28 H 1 4.60 0.01 ? 1 ? ? ? H28 ? bmse000227 1 23 1 1 1 H31 H 1 4.43 0.01 ? 1 ? ? ? H31 ? bmse000227 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000227 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Intensity_val_err _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.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Intensity_val_err _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.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000227 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Intensity_val_err _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.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000227 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Intensity_val_err _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.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000227 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Intensity_val_err _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Intensity_val_err _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.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _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_