data_bmse000247 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000247 _Entry.Title D_glucosamine _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 D_glucosamine 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 ? ? bmse000247 2 Ian Lewis ? ? bmse000247 3 Mark Anderson E. ? bmse000247 4 John Markley L. ? bmse000247 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 bmse000247 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000247 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000247 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000247 4 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000247 5 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000247 6 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000247 7 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000247 8 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000247 9 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000247 10 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000247 11 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000247 12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000247 13 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000247 14 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000247 15 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000247 16 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000247 17 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000247 18 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677736 to database loop" bmse000247 19 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000247 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000247 _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. ? bmse000247 1 2 T. Barrett T. ? ? bmse000247 1 3 D. Benson D. A. ? bmse000247 1 4 S. Bryant S. H. ? bmse000247 1 5 K. Canese K. ? ? bmse000247 1 6 V. Chetvenin V. ? ? bmse000247 1 7 D. Church D. M. ? bmse000247 1 8 M. DiCuccio M. ? ? bmse000247 1 9 R. Edgar R. ? ? bmse000247 1 10 S. Federhen S. ? ? bmse000247 1 11 L. Geer L. Y. ? bmse000247 1 12 W. Helmberg W. ? ? bmse000247 1 13 Y. Kapustin Y. ? ? bmse000247 1 14 D. Kenton D. L. ? bmse000247 1 15 O. Khovayko O. ? ? bmse000247 1 16 D. Lipman D. J. ? bmse000247 1 17 T. Madden T. L. ? bmse000247 1 18 D. Maglott D. R. ? bmse000247 1 19 J. Ostell J. ? ? bmse000247 1 20 K. Pruitt K. D. ? bmse000247 1 21 G. Schuler G. D. ? bmse000247 1 22 L. Schriml L. M. ? bmse000247 1 23 E. Sequeira E. ? ? bmse000247 1 24 S. Sherry S. T. ? bmse000247 1 25 K. Sirotkin K. ? ? bmse000247 1 26 A. Souvorov A. ? ? bmse000247 1 27 G. Starchenko G. ? ? bmse000247 1 28 T. Suzek T. O. ? bmse000247 1 29 R. Tatusov R. ? ? bmse000247 1 30 T. Tatusova T. A. ? bmse000247 1 31 L. Bagner L. ? ? bmse000247 1 32 E. Yaschenko E. ? ? bmse000247 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000247 _Assembly.ID 1 _Assembly.Name D-Glucosamine _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 D_glucosamine 1 $D_glucosamine yes native no no . . . bmse000247 1 stop_ save_ save_D_glucosamine _Entity.Sf_category entity _Entity.Sf_framecode D_glucosamine _Entity.Entry_ID bmse000247 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name D-Glucosamine _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 bmse000247 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 bmse000247 _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 $D_glucosamine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000247 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 bmse000247 _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 $D_glucosamine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000247 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000247 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-Glucosamine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/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 'C6 H13 N O5' _Chem_comp.Formula_weight 179.1711200000 _Chem_comp.Formula_mono_iso_wt_nat 179.079372533 _Chem_comp.Formula_mono_iso_wt_13C 185.09950156 _Chem_comp.Formula_mono_iso_wt_15N 180.076407426 _Chem_comp.Formula_mono_iso_wt_13C_15N 186.096536453 _Chem_comp.Image_file_name standards/D_glucosamine/lit/3623.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/D_glucosamine/lit/3623.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-Glucosamine synonym bmse000247 1 "D-Glucose, 2-amino-2-deoxy-" synonym bmse000247 1 GLUCOSAMINE synonym bmse000247 1 beta-D-Glucosamine synonym bmse000247 1 2-Amino-2-deoxyglucose synonym bmse000247 1 Chitosamine synonym bmse000247 1 2-Amino-2-deoxy-D-glucose synonym bmse000247 1 "Glucosamine [USAN:INN]" synonym bmse000247 1 2-Amino-2-deoxy-beta-D-glucopyranose synonym bmse000247 1 "Glucosaminum [INN-Latin]" synonym bmse000247 1 "Glucosamina [INN-Spanish]" synonym bmse000247 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol IUPAC bmse000247 1 (2R,3R,4R,5S,6R)-3-amino-6-methylol-tetrahydropyran-2,4,5-triol IUPAC_TRADITIONAL bmse000247 1 (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol IUPAC_CAS bmse000247 1 (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol IUPAC_OPENEYE bmse000247 1 (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol IUPAC_SYSTEMATIC bmse000247 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O bmse000247 1 canonical C(C1C(C(C(C(O1)O)N)O)O)O bmse000247 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 ? ? ? ? 3.4030 0.9050 bmse000247 1 C2 C ? ? ? ? 4.2690 1.4050 bmse000247 1 C3 C ? ? ? ? 5.1350 0.9050 bmse000247 1 O4 O ? ? ? ? 5.1350 -0.0950 bmse000247 1 C5 C ? ? ? ? 4.2690 -0.5950 bmse000247 1 C6 C ? ? ? ? 3.4030 -0.0950 bmse000247 1 C7 C ? ? ? ? 4.2690 -1.5950 bmse000247 1 O8 O ? ? ? ? 5.1350 -2.0950 bmse000247 1 O9 O ? ? ? ? 2.5369 1.4050 bmse000247 1 O10 O ? ? ? ? 2.5369 -0.5950 bmse000247 1 N11 N ? ? ? ? 4.2690 2.4050 bmse000247 1 O12 O ? ? ? ? 6.0010 1.4050 bmse000247 1 H13 H ? ? ? ? 3.4030 1.5250 bmse000247 1 H14 H ? ? ? ? 4.8059 1.7150 bmse000247 1 H15 H ? ? ? ? 5.1350 1.5250 bmse000247 1 H16 H ? ? ? ? 4.8059 -0.9050 bmse000247 1 H17 H ? ? ? ? 2.8660 0.2150 bmse000247 1 H18 H ? ? ? ? 3.6584 -1.4873 bmse000247 1 H19 H ? ? ? ? 4.0569 -2.1776 bmse000247 1 H20 H ? ? ? ? 5.1350 -2.7150 bmse000247 1 H21 H ? ? ? ? 2.0000 1.0950 bmse000247 1 H22 H ? ? ? ? 2.5369 -1.2150 bmse000247 1 H23 H ? ? ? ? 4.8059 2.7150 bmse000247 1 H24 H ? ? ? ? 3.7321 2.7150 bmse000247 1 H25 H ? ? ? ? 6.5380 1.0950 bmse000247 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 bmse000247 1 C2 C2 BMRB bmse000247 1 C3 C3 BMRB bmse000247 1 O4 O4 BMRB bmse000247 1 C5 C5 BMRB bmse000247 1 C6 C6 BMRB bmse000247 1 C7 C7 BMRB bmse000247 1 O8 O8 BMRB bmse000247 1 O9 O9 BMRB bmse000247 1 O10 O10 BMRB bmse000247 1 N11 N11 BMRB bmse000247 1 O12 O12 BMRB bmse000247 1 H13 H13 BMRB bmse000247 1 H14 H14 BMRB bmse000247 1 H15 H15 BMRB bmse000247 1 H16 H16 BMRB bmse000247 1 H17 H17 BMRB bmse000247 1 H18 H18 BMRB bmse000247 1 H19 H19 BMRB bmse000247 1 H20 H20 BMRB bmse000247 1 H21 H21 BMRB bmse000247 1 H22 H22 BMRB bmse000247 1 H23 H23 BMRB bmse000247 1 H24 H24 BMRB bmse000247 1 H25 H25 BMRB bmse000247 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 SING C1 C2 ? bmse000247 1 2 covalent SING C1 C6 ? bmse000247 1 3 covalent SING C1 O9 ? bmse000247 1 4 covalent SING C1 H13 ? bmse000247 1 5 covalent SING C2 C3 ? bmse000247 1 6 covalent SING C2 N11 ? bmse000247 1 7 covalent SING C2 H14 ? bmse000247 1 8 covalent SING C3 O4 ? bmse000247 1 9 covalent SING C3 O12 ? bmse000247 1 10 covalent SING C3 H15 ? bmse000247 1 11 covalent SING O4 C5 ? bmse000247 1 12 covalent SING C5 C6 ? bmse000247 1 13 covalent SING C5 C7 ? bmse000247 1 14 covalent SING C5 H16 ? bmse000247 1 15 covalent SING C6 O10 ? bmse000247 1 16 covalent SING C6 H17 ? bmse000247 1 17 covalent SING C7 O8 ? bmse000247 1 18 covalent SING C7 H18 ? bmse000247 1 19 covalent SING C7 H19 ? bmse000247 1 20 covalent SING O8 H20 ? bmse000247 1 21 covalent SING O9 H21 ? bmse000247 1 22 covalent SING O10 H22 ? bmse000247 1 23 covalent SING N11 H23 ? bmse000247 1 24 covalent SING N11 H24 ? bmse000247 1 25 covalent SING O12 H25 ? bmse000247 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 111677736 sid ? D-Glucosamine ? "matching entry" ? bmse000247 1 no PubChem 10546 sid ? D-Glucosamine ? "matching entry" ? bmse000247 1 no PubChem 161872 sid ? D-Glucosamine ? "matching entry" ? bmse000247 1 no PubChem 18897 cid ? D-Glucosamine ? "matching entry" ? bmse000247 1 no PubChem 3623 sid ? D-Glucosamine ? "matching entry" ? bmse000247 1 no PubChem 439213 cid ? D-Glucosamine ? "matching entry" ? bmse000247 1 no KEGG C00329 "compound ID" ? D-Glucosamine ? "matching entry" ? bmse000247 1 no "CAS Registry" 3416-24-8 "registry number" ? D-Glucosamine ? "matching entry" ? bmse000247 1 no "CAS Registry" 2351-15-7 "registry number" ? D-Glucosamine ? "matching entry" ? bmse000247 1 no "CAS Registry" 58-87-7 "registry number" ? D-Glucosamine ? "matching entry" ? bmse000247 1 no "CAS Registry" 58267-75-7 "registry number" ? D-Glucosamine ? "matching entry" ? bmse000247 1 no CHEBI 17315 ? ? D-Glucosamine ? "matching entry" ? bmse000247 1 no EINECS 222-311-2 ? ? D-Glucosamine ? "matching entry" ? bmse000247 1 no "Beilstein Handbook Reference" 4-04-00-02017 ? ? D-Glucosamine ? "matching entry" ? bmse000247 1 no PDB GCS "Chemical Component" ? D-Glucosamine ? "matching entry" ? bmse000247 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 bmse000247 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000247 _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 D-Glucosamine "natural abundance" 1 $D_glucosamine ? Solute 100 ? ? mM ? Acros "D-Glucosamine hydrochloride" 119900100 bmse000247 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000247 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000247 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000247 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000247 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 bmse000247 _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 bmse000247 1 temperature 298 ? K bmse000247 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000247 _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" ? ? bmse000247 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000247 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000247 _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" ? ? bmse000247 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000247 2 Processing bmse000247 2 "Data analysis" bmse000247 2 "Peak picking" bmse000247 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000247 _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" ? ? bmse000247 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000247 3 "Peak picking" bmse000247 3 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000247 _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 bmse000247 _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 ? ? bmse000247 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000247 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000247 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000247 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000247 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000247 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/D_glucosamine/nmr/bmse000247/1H/* "Time-domain (raw spectral data)" ? bmse000247 1 1 standards/D_glucosamine/nmr/bmse000247/peak_lists/1H.list "Peak lists" ? bmse000247 1 1 standards/D_glucosamine/nmr/bmse000247/spectra_png/1H.png "Spectral image" ? bmse000247 1 2 standards/D_glucosamine/nmr/bmse000247/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000247 1 2 standards/D_glucosamine/nmr/bmse000247/peak_lists/HH_TOCSY.list "Peak lists" ? bmse000247 1 2 standards/D_glucosamine/nmr/bmse000247/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000247 1 3 standards/D_glucosamine/nmr/bmse000247/13C/* "Time-domain (raw spectral data)" ? bmse000247 1 3 standards/D_glucosamine/nmr/bmse000247/peak_lists/13C.list "Peak lists" ? bmse000247 1 3 standards/D_glucosamine/nmr/bmse000247/spectra_png/13C.png "Spectral image" ? bmse000247 1 4 standards/D_glucosamine/nmr/bmse000247/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000247 1 4 standards/D_glucosamine/nmr/bmse000247/peak_lists/DEPT_90.list "Peak lists" ? bmse000247 1 4 standards/D_glucosamine/nmr/bmse000247/spectra_png/DEPT_90.png "Spectral image" ? bmse000247 1 5 standards/D_glucosamine/nmr/bmse000247/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000247 1 5 standards/D_glucosamine/nmr/bmse000247/peak_lists/DEPT_135.list "Peak lists" ? bmse000247 1 5 standards/D_glucosamine/nmr/bmse000247/spectra_png/DEPT_135.png "Spectral image" ? bmse000247 1 6 standards/D_glucosamine/nmr/bmse000247/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000247 1 6 standards/D_glucosamine/nmr/bmse000247/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000247 1 6 standards/D_glucosamine/nmr/bmse000247/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000247 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 bmse000247 _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 ? ? ? bmse000247 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000247 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 bmse000247 _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 ? ? bmse000247 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 ? ? bmse000247 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000247 1 2 ? ? bmse000247 1 3 ? ? bmse000247 1 4 ? ? bmse000247 1 5 ? ? bmse000247 1 6 ? ? bmse000247 1 7 ? ? bmse000247 1 8 ? ? bmse000247 1 9 ? ? bmse000247 1 10 ? ? bmse000247 1 11 ? ? bmse000247 1 12 ? ? bmse000247 1 13 ? ? bmse000247 1 14 ? ? bmse000247 1 15 ? ? bmse000247 1 16 ? ? bmse000247 1 17 ? ? bmse000247 1 18 ? ? bmse000247 1 19 ? ? bmse000247 1 20 ? ? bmse000247 1 21 ? ? bmse000247 1 22 ? ? bmse000247 1 23 ? ? bmse000247 1 24 ? ? bmse000247 1 25 ? ? bmse000247 1 26 ? ? bmse000247 1 27 ? ? bmse000247 1 28 ? ? bmse000247 1 29 ? ? bmse000247 1 30 ? ? bmse000247 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 10.64 ? Height bmse000247 1 2 10.77 ? Height bmse000247 1 3 15.87 ? Height bmse000247 1 4 4.06 ? Height bmse000247 1 5 9.30 ? Height bmse000247 1 6 11.77 ? Height bmse000247 1 7 12.50 ? Height bmse000247 1 8 6.55 ? Height bmse000247 1 9 8.21 ? Height bmse000247 1 10 6.62 ? Height bmse000247 1 11 3.72 ? Height bmse000247 1 12 5.75 ? Height bmse000247 1 13 4.91 ? Height bmse000247 1 14 3.02 ? Height bmse000247 1 15 3.29 ? Height bmse000247 1 16 3.24 ? Height bmse000247 1 17 5.40 ? Height bmse000247 1 18 4.50 ? Height bmse000247 1 19 1.81 ? Height bmse000247 1 20 8.58 ? Height bmse000247 1 21 10.47 ? Height bmse000247 1 22 7.71 ? Height bmse000247 1 23 2.18 ? Height bmse000247 1 24 6.05 ? Height bmse000247 1 25 6.07 ? Height bmse000247 1 26 5.61 ? Height bmse000247 1 27 5.54 ? Height bmse000247 1 28 4.02 ? Height bmse000247 1 29 5.03 ? Height bmse000247 1 30 3.62 ? Height bmse000247 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 5.4155 ? ? ? ? bmse000247 1 2 1 5.4068 ? ? ? ? bmse000247 1 3 1 4.8351 ? ? ? ? bmse000247 1 4 1 3.9110 ? ? ? ? bmse000247 1 5 1 3.8842 ? ? ? ? bmse000247 1 6 1 3.8605 ? ? ? ? bmse000247 1 7 1 3.8315 ? ? ? ? bmse000247 1 8 1 3.8124 ? ? ? ? bmse000247 1 9 1 3.7991 ? ? ? ? bmse000247 1 10 1 3.7861 ? ? ? ? bmse000247 1 11 1 3.7680 ? ? ? ? bmse000247 1 12 1 3.7585 ? ? ? ? bmse000247 1 13 1 3.7453 ? ? ? ? bmse000247 1 14 1 3.7281 ? ? ? ? bmse000247 1 15 1 3.7144 ? ? ? ? bmse000247 1 16 1 3.6169 ? ? ? ? bmse000247 1 17 1 3.5949 ? ? ? ? bmse000247 1 18 1 3.5694 ? ? ? ? bmse000247 1 19 1 3.5165 ? ? ? ? bmse000247 1 20 1 3.4900 ? ? ? ? bmse000247 1 21 1 3.4650 ? ? ? ? bmse000247 1 22 1 3.4385 ? ? ? ? bmse000247 1 23 1 3.4135 ? ? ? ? bmse000247 1 24 1 3.2157 ? ? ? ? bmse000247 1 25 1 3.2068 ? ? ? ? bmse000247 1 26 1 3.1894 ? ? ? ? bmse000247 1 27 1 3.1804 ? ? ? ? bmse000247 1 28 1 2.8831 ? ? ? ? bmse000247 1 29 1 2.8618 ? ? ? ? bmse000247 1 30 1 2.8363 ? ? ? ? bmse000247 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 bmse000247 _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 ? ? bmse000247 2 2 H 1 "Full H" ? 1320.43706466841 ? ? bmse000247 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 ? ? bmse000247 2 3 $software_3 ? ? bmse000247 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000247 2 2 ? ? bmse000247 2 3 ? ? bmse000247 2 4 ? ? bmse000247 2 5 ? ? bmse000247 2 6 ? ? bmse000247 2 7 ? ? bmse000247 2 8 ? ? bmse000247 2 9 ? ? bmse000247 2 10 ? ? bmse000247 2 11 ? ? bmse000247 2 12 ? ? bmse000247 2 13 ? ? bmse000247 2 14 ? ? bmse000247 2 15 ? ? bmse000247 2 16 ? ? bmse000247 2 17 ? ? bmse000247 2 18 ? ? bmse000247 2 19 ? ? bmse000247 2 20 ? ? bmse000247 2 21 ? ? bmse000247 2 22 ? ? bmse000247 2 23 ? ? bmse000247 2 24 ? ? bmse000247 2 25 ? ? bmse000247 2 26 ? ? bmse000247 2 27 ? ? bmse000247 2 28 ? ? bmse000247 2 29 ? ? bmse000247 2 30 ? ? bmse000247 2 31 ? ? bmse000247 2 32 ? ? bmse000247 2 33 ? ? bmse000247 2 34 ? ? bmse000247 2 35 ? ? bmse000247 2 36 ? ? bmse000247 2 37 ? ? bmse000247 2 38 ? ? bmse000247 2 39 ? ? bmse000247 2 40 ? ? bmse000247 2 41 ? ? bmse000247 2 42 ? ? bmse000247 2 43 ? ? bmse000247 2 44 ? ? bmse000247 2 45 ? ? bmse000247 2 46 ? ? bmse000247 2 47 ? ? bmse000247 2 48 ? ? bmse000247 2 49 ? ? bmse000247 2 50 ? ? bmse000247 2 51 ? ? bmse000247 2 52 ? ? bmse000247 2 53 ? ? bmse000247 2 54 ? ? bmse000247 2 55 ? ? bmse000247 2 56 ? ? bmse000247 2 57 ? ? bmse000247 2 58 ? ? bmse000247 2 59 ? ? bmse000247 2 60 ? ? bmse000247 2 61 ? ? bmse000247 2 62 ? ? bmse000247 2 63 ? ? bmse000247 2 64 ? ? bmse000247 2 65 ? ? bmse000247 2 66 ? ? bmse000247 2 67 ? ? bmse000247 2 68 ? ? bmse000247 2 69 ? ? bmse000247 2 70 ? ? bmse000247 2 71 ? ? bmse000247 2 72 ? ? bmse000247 2 73 ? ? bmse000247 2 74 ? ? bmse000247 2 75 ? ? bmse000247 2 76 ? ? bmse000247 2 77 ? ? bmse000247 2 78 ? ? bmse000247 2 79 ? ? bmse000247 2 80 ? ? bmse000247 2 81 ? ? bmse000247 2 82 ? ? bmse000247 2 83 ? ? bmse000247 2 84 ? ? bmse000247 2 85 ? ? bmse000247 2 86 ? ? bmse000247 2 87 ? ? bmse000247 2 88 ? ? bmse000247 2 89 ? ? bmse000247 2 90 ? ? bmse000247 2 91 ? ? bmse000247 2 92 ? ? bmse000247 2 93 ? ? bmse000247 2 94 ? ? bmse000247 2 95 ? ? bmse000247 2 96 ? ? bmse000247 2 97 ? ? bmse000247 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 5.856432e+06 ? Height bmse000247 2 1 3.734536e+07 ? Volume bmse000247 2 2 7.559451e+05 ? Height bmse000247 2 2 6.220087e+06 ? Volume bmse000247 2 3 2.632483e+05 ? Height bmse000247 2 3 4.878519e+05 ? Volume bmse000247 2 4 8.659112e+05 ? Height bmse000247 2 4 6.019821e+06 ? Volume bmse000247 2 5 2.117368e+05 ? Height bmse000247 2 5 4.066216e+05 ? Volume bmse000247 2 6 4.190227e+05 ? Height bmse000247 2 6 4.165598e+05 ? Volume bmse000247 2 7 1.083103e+06 ? Height bmse000247 2 7 8.149630e+06 ? Volume bmse000247 2 8 8.023526e+05 ? Height bmse000247 2 8 8.528235e+06 ? Volume bmse000247 2 9 5.996919e+05 ? Height bmse000247 2 9 3.521600e+06 ? Volume bmse000247 2 10 3.036947e+05 ? Height bmse000247 2 10 8.728701e+05 ? Volume bmse000247 2 11 5.303124e+05 ? Height bmse000247 2 11 4.089671e+06 ? Volume bmse000247 2 12 2.040660e+05 ? Height bmse000247 2 12 1.930757e+05 ? Volume bmse000247 2 13 1.164065e+06 ? Height bmse000247 2 13 7.629043e+06 ? Volume bmse000247 2 14 9.192849e+05 ? Height bmse000247 2 14 6.949516e+06 ? Volume bmse000247 2 15 6.142132e+05 ? Height bmse000247 2 15 2.685959e+06 ? Volume bmse000247 2 16 4.495556e+05 ? Height bmse000247 2 16 5.191397e+06 ? Volume bmse000247 2 17 8.608679e+07 ? Height bmse000247 2 17 4.983937e+08 ? Volume bmse000247 2 18 1.953918e+05 ? Height bmse000247 2 18 1.924032e+05 ? Volume bmse000247 2 19 2.026685e+06 ? Height bmse000247 2 19 1.261321e+07 ? Volume bmse000247 2 20 3.990601e+05 ? Height bmse000247 2 20 2.309529e+06 ? Volume bmse000247 2 21 3.394893e+06 ? Height bmse000247 2 21 3.284782e+07 ? Volume bmse000247 2 22 1.081961e+06 ? Height bmse000247 2 22 6.444175e+06 ? Volume bmse000247 2 23 9.092551e+05 ? Height bmse000247 2 23 1.059936e+07 ? Volume bmse000247 2 24 5.148098e+06 ? Height bmse000247 2 24 5.013231e+07 ? Volume bmse000247 2 25 1.198151e+06 ? Height bmse000247 2 25 1.040363e+07 ? Volume bmse000247 2 26 1.405987e+06 ? Height bmse000247 2 26 1.419310e+07 ? Volume bmse000247 2 27 2.763812e+05 ? Height bmse000247 2 27 2.715052e+05 ? Volume bmse000247 2 28 1.751866e+06 ? Height bmse000247 2 28 1.386995e+07 ? Volume bmse000247 2 29 1.251020e+06 ? Height bmse000247 2 29 9.734273e+06 ? Volume bmse000247 2 30 5.280098e+06 ? Height bmse000247 2 30 6.067254e+07 ? Volume bmse000247 2 31 9.486306e+05 ? Height bmse000247 2 31 1.506770e+07 ? Volume bmse000247 2 32 6.568034e+05 ? Height bmse000247 2 32 9.619167e+06 ? Volume bmse000247 2 33 2.951602e+06 ? Height bmse000247 2 33 4.865319e+07 ? Volume bmse000247 2 34 2.581686e+06 ? Height bmse000247 2 34 4.782068e+07 ? Volume bmse000247 2 35 7.543244e+05 ? Height bmse000247 2 35 1.279975e+07 ? Volume bmse000247 2 36 5.119631e+05 ? Height bmse000247 2 36 1.101033e+07 ? Volume bmse000247 2 37 4.625944e+05 ? Height bmse000247 2 37 4.317623e+06 ? Volume bmse000247 2 38 1.486812e+06 ? Height bmse000247 2 38 1.997267e+07 ? Volume bmse000247 2 39 3.486137e+05 ? Height bmse000247 2 39 3.763306e+06 ? Volume bmse000247 2 40 4.834453e+05 ? Height bmse000247 2 40 1.573526e+06 ? Volume bmse000247 2 41 3.373837e+05 ? Height bmse000247 2 41 1.558942e+06 ? Volume bmse000247 2 42 2.093588e+05 ? Height bmse000247 2 42 2.037882e+05 ? Volume bmse000247 2 43 1.196251e+06 ? Height bmse000247 2 43 7.515828e+06 ? Volume bmse000247 2 44 2.655928e+05 ? Height bmse000247 2 44 4.921907e+05 ? Volume bmse000247 2 45 2.732430e+05 ? Height bmse000247 2 45 8.527844e+05 ? Volume bmse000247 2 46 4.634361e+05 ? Height bmse000247 2 46 3.126832e+06 ? Volume bmse000247 2 47 7.981502e+05 ? Height bmse000247 2 47 7.578178e+06 ? Volume bmse000247 2 48 5.554154e+05 ? Height bmse000247 2 48 2.898007e+06 ? Volume bmse000247 2 49 8.058209e+05 ? Height bmse000247 2 49 4.308545e+06 ? Volume bmse000247 2 50 2.095191e+05 ? Height bmse000247 2 50 2.086123e+05 ? Volume bmse000247 2 51 3.272588e+05 ? Height bmse000247 2 51 1.332518e+06 ? Volume bmse000247 2 52 5.202277e+05 ? Height bmse000247 2 52 3.785590e+06 ? Volume bmse000247 2 53 3.748792e+05 ? Height bmse000247 2 53 1.540275e+06 ? Volume bmse000247 2 54 1.931012e+05 ? Height bmse000247 2 54 1.918264e+05 ? Volume bmse000247 2 55 2.983928e+05 ? Height bmse000247 2 55 5.184949e+06 ? Volume bmse000247 2 56 5.936452e+05 ? Height bmse000247 2 56 5.528806e+06 ? Volume bmse000247 2 57 1.389373e+06 ? Height bmse000247 2 57 1.569536e+07 ? Volume bmse000247 2 58 2.730032e+05 ? Height bmse000247 2 58 4.878646e+05 ? Volume bmse000247 2 59 1.175433e+06 ? Height bmse000247 2 59 1.853798e+07 ? Volume bmse000247 2 60 2.755416e+05 ? Height bmse000247 2 60 1.671988e+06 ? Volume bmse000247 2 61 4.660787e+05 ? Height bmse000247 2 61 4.201722e+06 ? Volume bmse000247 2 62 7.145732e+05 ? Height bmse000247 2 62 4.022382e+06 ? Volume bmse000247 2 63 4.544784e+05 ? Height bmse000247 2 63 2.319396e+06 ? Volume bmse000247 2 64 2.770632e+06 ? Height bmse000247 2 64 3.406437e+07 ? Volume bmse000247 2 65 1.229292e+06 ? Height bmse000247 2 65 1.337462e+07 ? Volume bmse000247 2 66 5.778499e+05 ? Height bmse000247 2 66 4.044132e+06 ? Volume bmse000247 2 67 2.947071e+05 ? Height bmse000247 2 67 9.659548e+05 ? Volume bmse000247 2 68 4.462768e+05 ? Height bmse000247 2 68 1.764326e+06 ? Volume bmse000247 2 69 1.477226e+06 ? Height bmse000247 2 69 2.047797e+07 ? Volume bmse000247 2 70 1.232587e+06 ? Height bmse000247 2 70 1.296643e+07 ? Volume bmse000247 2 71 3.432741e+05 ? Height bmse000247 2 71 1.114112e+06 ? Volume bmse000247 2 72 7.201927e+05 ? Height bmse000247 2 72 6.933188e+06 ? Volume bmse000247 2 73 5.700961e+05 ? Height bmse000247 2 73 4.270644e+06 ? Volume bmse000247 2 74 3.699700e+05 ? Height bmse000247 2 74 3.312847e+06 ? Volume bmse000247 2 75 2.891842e+05 ? Height bmse000247 2 75 1.881251e+06 ? Volume bmse000247 2 76 3.838664e+05 ? Height bmse000247 2 76 4.555961e+06 ? Volume bmse000247 2 77 2.364253e+05 ? Height bmse000247 2 77 4.507844e+05 ? Volume bmse000247 2 78 2.240022e+05 ? Height bmse000247 2 78 4.133514e+05 ? Volume bmse000247 2 79 1.703320e+06 ? Height bmse000247 2 79 1.791481e+07 ? Volume bmse000247 2 80 4.221545e+05 ? Height bmse000247 2 80 2.010246e+06 ? Volume bmse000247 2 81 1.129184e+06 ? Height bmse000247 2 81 8.334676e+06 ? Volume bmse000247 2 82 2.232844e+05 ? Height bmse000247 2 82 2.194395e+05 ? Volume bmse000247 2 83 1.734801e+06 ? Height bmse000247 2 83 1.947693e+07 ? Volume bmse000247 2 84 3.851371e+05 ? Height bmse000247 2 84 2.235196e+06 ? Volume bmse000247 2 85 1.202298e+06 ? Height bmse000247 2 85 1.162098e+07 ? Volume bmse000247 2 86 4.301075e+05 ? Height bmse000247 2 86 1.385568e+06 ? Volume bmse000247 2 87 3.513422e+05 ? Height bmse000247 2 87 1.090030e+06 ? Volume bmse000247 2 88 3.884371e+05 ? Height bmse000247 2 88 1.667535e+06 ? Volume bmse000247 2 89 5.413207e+05 ? Height bmse000247 2 89 3.437916e+06 ? Volume bmse000247 2 90 8.499140e+05 ? Height bmse000247 2 90 4.903808e+06 ? Volume bmse000247 2 91 7.014612e+05 ? Height bmse000247 2 91 4.890816e+06 ? Volume bmse000247 2 92 7.224893e+05 ? Height bmse000247 2 92 5.989752e+06 ? Volume bmse000247 2 93 1.084452e+06 ? Height bmse000247 2 93 7.856044e+06 ? Volume bmse000247 2 94 4.735166e+05 ? Height bmse000247 2 94 1.929331e+06 ? Volume bmse000247 2 95 3.910558e+05 ? Height bmse000247 2 95 2.103944e+06 ? Volume bmse000247 2 96 4.132509e+05 ? Height bmse000247 2 96 2.436113e+06 ? Volume bmse000247 2 97 6.355926e+05 ? Height bmse000247 2 97 4.017274e+06 ? Volume bmse000247 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 5.426 ? ? 2.101 ? bmse000247 2 1 2 5.416 ? ? 3.532 ? bmse000247 2 2 1 3.851 ? ? 2.826 ? bmse000247 2 2 2 5.416 ? ? 3.152 ? bmse000247 2 3 1 3.475 ? ? 2.621 ? bmse000247 2 3 2 5.416 ? ? 3.008 ? bmse000247 2 4 1 3.206 ? ? 2.384 ? bmse000247 2 4 2 5.416 ? ? 3.374 ? bmse000247 2 5 1 4.749 ? ? 1.641 ? bmse000247 2 5 2 4.856 ? ? 4.518 ? bmse000247 2 6 1 4.857 ? ? 1.869 ? bmse000247 2 6 2 4.841 ? ? 1.940 ? bmse000247 2 7 1 3.599 ? ? 2.921 ? bmse000247 2 7 2 4.841 ? ? 2.375 ? bmse000247 2 8 1 3.485 ? ? 3.770 ? bmse000247 2 8 2 4.840 ? ? 2.285 ? bmse000247 2 9 1 2.867 ? ? 2.710 ? bmse000247 2 9 2 4.841 ? ? 2.404 ? bmse000247 2 10 1 4.749 ? ? 1.650 ? bmse000247 2 10 2 4.832 ? ? 3.700 ? bmse000247 2 11 1 2.869 ? ? 2.558 ? bmse000247 2 11 2 4.822 ? ? 2.810 ? bmse000247 2 12 1 3.755 ? ? 3.534 ? bmse000247 2 12 2 4.819 ? ? 1.875 ? bmse000247 2 13 1 3.600 ? ? 2.652 ? bmse000247 2 13 2 4.820 ? ? 2.463 ? bmse000247 2 14 1 3.472 ? ? 3.474 ? bmse000247 2 14 2 4.820 ? ? 2.215 ? bmse000247 2 15 1 3.831 ? ? 1.761 ? bmse000247 2 15 2 4.812 ? ? 3.522 ? bmse000247 2 16 1 5.143 ? ? 4.192 ? bmse000247 2 16 2 4.807 ? ? 1.888 ? bmse000247 2 17 1 4.815 ? ? 2.374 ? bmse000247 2 17 2 4.808 ? ? 2.752 ? bmse000247 2 18 1 3.904 ? ? 1.940 ? bmse000247 2 18 2 4.793 ? ? 1.996 ? bmse000247 2 19 1 3.907 ? ? 2.534 ? bmse000247 2 19 2 3.918 ? ? 2.625 ? bmse000247 2 20 1 3.489 ? ? 3.983 ? bmse000247 2 20 2 3.918 ? ? 2.380 ? bmse000247 2 21 1 3.897 ? ? 2.862 ? bmse000247 2 21 2 3.888 ? ? 3.223 ? bmse000247 2 22 1 3.751 ? ? 2.596 ? bmse000247 2 22 2 3.885 ? ? 2.402 ? bmse000247 2 23 1 3.480 ? ? 3.250 ? bmse000247 2 23 2 3.886 ? ? 3.292 ? bmse000247 2 24 1 3.852 ? ? 3.083 ? bmse000247 2 24 2 3.866 ? ? 2.935 ? bmse000247 2 25 1 3.474 ? ? 2.763 ? bmse000247 2 25 2 3.867 ? ? 2.898 ? bmse000247 2 26 1 3.205 ? ? 2.386 ? bmse000247 2 26 2 3.866 ? ? 3.576 ? bmse000247 2 27 1 5.424 ? ? 1.777 ? bmse000247 2 27 2 3.845 ? ? 2.183 ? bmse000247 2 28 1 3.474 ? ? 2.659 ? bmse000247 2 28 2 3.841 ? ? 3.035 ? bmse000247 2 29 1 3.206 ? ? 2.352 ? bmse000247 2 29 2 3.841 ? ? 3.507 ? bmse000247 2 30 1 3.844 ? ? 3.356 ? bmse000247 2 30 2 3.834 ? ? 3.451 ? bmse000247 2 31 1 3.474 ? ? 2.669 ? bmse000247 2 31 2 3.819 ? ? 3.572 ? bmse000247 2 32 1 3.205 ? ? 2.365 ? bmse000247 2 32 2 3.818 ? ? 3.955 ? bmse000247 2 33 1 3.810 ? ? 3.404 ? bmse000247 2 33 2 3.800 ? ? 4.100 ? bmse000247 2 34 1 3.772 ? ? 3.079 ? bmse000247 2 34 2 3.761 ? ? 4.961 ? bmse000247 2 35 1 3.900 ? ? 2.226 ? bmse000247 2 35 2 3.756 ? ? 7.499 ? bmse000247 2 36 1 3.484 ? ? 3.004 ? bmse000247 2 36 2 3.757 ? ? 8.893 ? bmse000247 2 37 1 3.897 ? ? 2.328 ? bmse000247 2 37 2 3.718 ? ? 4.672 ? bmse000247 2 38 1 3.750 ? ? 2.788 ? bmse000247 2 38 2 3.722 ? ? 3.703 ? bmse000247 2 39 1 3.489 ? ? 3.209 ? bmse000247 2 39 2 3.722 ? ? 3.834 ? bmse000247 2 40 1 4.837 ? ? 2.414 ? bmse000247 2 40 2 3.622 ? ? 2.560 ? bmse000247 2 41 1 3.486 ? ? 3.588 ? bmse000247 2 41 2 3.622 ? ? 2.367 ? bmse000247 2 42 1 2.867 ? ? 2.727 ? bmse000247 2 42 2 3.622 ? ? 2.384 ? bmse000247 2 43 1 4.837 ? ? 2.359 ? bmse000247 2 43 2 3.599 ? ? 2.817 ? bmse000247 2 44 1 3.904 ? ? 2.513 ? bmse000247 2 44 2 3.599 ? ? 2.879 ? bmse000247 2 45 1 3.750 ? ? 2.804 ? bmse000247 2 45 2 3.598 ? ? 2.785 ? bmse000247 2 46 1 3.599 ? ? 2.930 ? bmse000247 2 46 2 3.598 ? ? 2.589 ? bmse000247 2 47 1 3.484 ? ? 3.665 ? bmse000247 2 47 2 3.599 ? ? 2.572 ? bmse000247 2 48 1 2.866 ? ? 2.625 ? bmse000247 2 48 2 3.599 ? ? 2.719 ? bmse000247 2 49 1 4.837 ? ? 2.373 ? bmse000247 2 49 2 3.575 ? ? 2.746 ? bmse000247 2 50 1 3.750 ? ? 2.837 ? bmse000247 2 50 2 3.574 ? ? 2.670 ? bmse000247 2 51 1 3.598 ? ? 2.975 ? bmse000247 2 51 2 3.574 ? ? 2.528 ? bmse000247 2 52 1 3.482 ? ? 3.771 ? bmse000247 2 52 2 3.575 ? ? 2.497 ? bmse000247 2 53 1 2.866 ? ? 2.639 ? bmse000247 2 53 2 3.575 ? ? 2.688 ? bmse000247 2 54 1 3.749 ? ? 2.533 ? bmse000247 2 54 2 3.522 ? ? 4.143 ? bmse000247 2 55 1 3.490 ? ? 3.341 ? bmse000247 2 55 2 3.520 ? ? 4.583 ? bmse000247 2 56 1 4.838 ? ? 2.209 ? bmse000247 2 56 2 3.501 ? ? 4.155 ? bmse000247 2 57 1 3.871 ? ? 4.207 ? bmse000247 2 57 2 3.494 ? ? 2.729 ? bmse000247 2 58 1 3.207 ? ? 2.342 ? bmse000247 2 58 2 3.495 ? ? 2.526 ? bmse000247 2 59 1 3.482 ? ? 3.128 ? bmse000247 2 59 2 3.494 ? ? 4.392 ? bmse000247 2 60 1 2.866 ? ? 2.407 ? bmse000247 2 60 2 3.489 ? ? 5.686 ? bmse000247 2 61 1 3.598 ? ? 2.797 ? bmse000247 2 61 2 3.488 ? ? 2.756 ? bmse000247 2 62 1 3.206 ? ? 2.371 ? bmse000247 2 62 2 3.471 ? ? 2.841 ? bmse000247 2 63 1 4.837 ? ? 2.039 ? bmse000247 2 63 2 3.466 ? ? 3.190 ? bmse000247 2 64 1 3.852 ? ? 3.728 ? bmse000247 2 64 2 3.470 ? ? 2.804 ? bmse000247 2 65 1 3.482 ? ? 3.204 ? bmse000247 2 65 2 3.467 ? ? 3.020 ? bmse000247 2 66 1 3.598 ? ? 3.040 ? bmse000247 2 66 2 3.463 ? ? 2.247 ? bmse000247 2 67 1 2.867 ? ? 2.650 ? bmse000247 2 67 2 3.464 ? ? 2.798 ? bmse000247 2 68 1 4.837 ? ? 2.154 ? bmse000247 2 68 2 3.443 ? ? 2.816 ? bmse000247 2 69 1 3.869 ? ? 4.679 ? bmse000247 2 69 2 3.445 ? ? 2.713 ? bmse000247 2 70 1 3.478 ? ? 3.501 ? bmse000247 2 70 2 3.443 ? ? 2.737 ? bmse000247 2 71 1 2.866 ? ? 2.553 ? bmse000247 2 71 2 3.442 ? ? 2.906 ? bmse000247 2 72 1 3.754 ? ? 3.025 ? bmse000247 2 72 2 3.441 ? ? 2.887 ? bmse000247 2 73 1 3.598 ? ? 2.912 ? bmse000247 2 73 2 3.440 ? ? 2.612 ? bmse000247 2 74 1 3.897 ? ? 2.985 ? bmse000247 2 74 2 3.420 ? ? 3.457 ? bmse000247 2 75 1 3.752 ? ? 2.706 ? bmse000247 2 75 2 3.419 ? ? 3.476 ? bmse000247 2 76 1 3.481 ? ? 3.669 ? bmse000247 2 76 2 3.419 ? ? 3.291 ? bmse000247 2 77 1 3.597 ? ? 2.758 ? bmse000247 2 77 2 3.418 ? ? 3.028 ? bmse000247 2 78 1 5.425 ? ? 1.667 ? bmse000247 2 78 2 3.222 ? ? 3.453 ? bmse000247 2 79 1 3.870 ? ? 3.111 ? bmse000247 2 79 2 3.216 ? ? 3.130 ? bmse000247 2 80 1 3.477 ? ? 2.762 ? bmse000247 2 80 2 3.216 ? ? 3.220 ? bmse000247 2 81 1 3.205 ? ? 2.440 ? bmse000247 2 81 2 3.216 ? ? 3.308 ? bmse000247 2 82 1 5.424 ? ? 1.589 ? bmse000247 2 82 2 3.194 ? ? 3.653 ? bmse000247 2 83 1 3.870 ? ? 3.030 ? bmse000247 2 83 2 3.190 ? ? 3.434 ? bmse000247 2 84 1 3.475 ? ? 2.666 ? bmse000247 2 84 2 3.190 ? ? 3.636 ? bmse000247 2 85 1 3.205 ? ? 2.386 ? bmse000247 2 85 2 3.190 ? ? 3.606 ? bmse000247 2 86 1 4.838 ? ? 2.376 ? bmse000247 2 86 2 2.889 ? ? 2.531 ? bmse000247 2 87 1 3.599 ? ? 2.911 ? bmse000247 2 87 2 2.888 ? ? 2.355 ? bmse000247 2 88 1 3.496 ? ? 3.263 ? bmse000247 2 88 2 2.888 ? ? 2.426 ? bmse000247 2 89 1 2.866 ? ? 2.715 ? bmse000247 2 89 2 2.889 ? ? 2.528 ? bmse000247 2 90 1 4.838 ? ? 2.353 ? bmse000247 2 90 2 2.865 ? ? 2.814 ? bmse000247 2 91 1 3.598 ? ? 2.764 ? bmse000247 2 91 2 2.865 ? ? 2.672 ? bmse000247 2 92 1 3.496 ? ? 3.205 ? bmse000247 2 92 2 2.865 ? ? 2.693 ? bmse000247 2 93 1 2.866 ? ? 2.638 ? bmse000247 2 93 2 2.865 ? ? 2.791 ? bmse000247 2 94 1 4.838 ? ? 2.317 ? bmse000247 2 94 2 2.842 ? ? 2.840 ? bmse000247 2 95 1 3.597 ? ? 2.728 ? bmse000247 2 95 2 2.841 ? ? 2.692 ? bmse000247 2 96 1 3.494 ? ? 3.183 ? bmse000247 2 96 2 2.842 ? ? 2.727 ? bmse000247 2 97 1 2.865 ? ? 2.661 ? bmse000247 2 97 2 2.842 ? ? 2.790 ? bmse000247 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 bmse000247 _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 ? ? bmse000247 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 ? ? bmse000247 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000247 3 2 ? ? bmse000247 3 3 ? ? bmse000247 3 4 ? ? bmse000247 3 5 ? ? bmse000247 3 6 ? ? bmse000247 3 7 ? ? bmse000247 3 8 ? ? bmse000247 3 9 ? ? bmse000247 3 10 ? ? bmse000247 3 11 ? ? bmse000247 3 12 ? ? bmse000247 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 8.51 ? Height bmse000247 3 2 12.41 ? Height bmse000247 3 3 9.89 ? Height bmse000247 3 4 8.30 ? Height bmse000247 3 5 12.50 ? Height bmse000247 3 6 11.22 ? Height bmse000247 3 7 9.80 ? Height bmse000247 3 8 12.04 ? Height bmse000247 3 9 7.62 ? Height bmse000247 3 10 11.08 ? Height bmse000247 3 11 8.44 ? Height bmse000247 3 12 11.73 ? Height bmse000247 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 96.7337 ? ? ? ? bmse000247 3 2 1 92.4167 ? ? ? ? bmse000247 3 3 1 78.8430 ? ? ? ? bmse000247 3 4 1 75.8685 ? ? ? ? bmse000247 3 5 1 74.3489 ? ? ? ? bmse000247 3 6 1 72.9419 ? ? ? ? bmse000247 3 7 1 72.4037 ? ? ? ? bmse000247 3 8 1 72.3301 ? ? ? ? bmse000247 3 9 1 63.2894 ? ? ? ? bmse000247 3 10 1 63.0782 ? ? ? ? bmse000247 3 11 1 59.6847 ? ? ? ? bmse000247 3 12 1 57.1428 ? ? ? ? bmse000247 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 bmse000247 _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" ? 17123.2876712329 ? ? bmse000247 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 ? ? bmse000247 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000247 4 2 ? ? bmse000247 4 3 ? ? bmse000247 4 4 ? ? bmse000247 4 5 ? ? bmse000247 4 6 ? ? bmse000247 4 7 ? ? bmse000247 4 8 ? ? bmse000247 4 9 ? ? bmse000247 4 10 ? ? bmse000247 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 7.11 ? Height bmse000247 4 2 9.20 ? Height bmse000247 4 3 8.07 ? Height bmse000247 4 4 7.11 ? Height bmse000247 4 5 11.02 ? Height bmse000247 4 6 9.46 ? Height bmse000247 4 7 6.94 ? Height bmse000247 4 8 9.65 ? Height bmse000247 4 9 6.77 ? Height bmse000247 4 10 9.31 ? Height bmse000247 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 96.7346 ? ? ? ? bmse000247 4 2 1 92.4185 ? ? ? ? bmse000247 4 3 1 78.8458 ? ? ? ? bmse000247 4 4 1 75.8697 ? ? ? ? bmse000247 4 5 1 74.3516 ? ? ? ? bmse000247 4 6 1 72.9435 ? ? ? ? bmse000247 4 7 1 72.4062 ? ? ? ? bmse000247 4 8 1 72.3329 ? ? ? ? bmse000247 4 9 1 59.6875 ? ? ? ? bmse000247 4 10 1 57.1451 ? ? ? ? bmse000247 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 bmse000247 _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" ? 17123.2876712329 ? ? bmse000247 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 ? ? bmse000247 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000247 5 2 ? ? bmse000247 5 3 ? ? bmse000247 5 4 ? ? bmse000247 5 5 ? ? bmse000247 5 6 ? ? bmse000247 5 7 ? ? bmse000247 5 8 ? ? bmse000247 5 9 ? ? bmse000247 5 10 ? ? bmse000247 5 11 ? ? bmse000247 5 12 ? ? bmse000247 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 4.93 ? Height bmse000247 5 2 7.02 ? Height bmse000247 5 3 5.91 ? Height bmse000247 5 4 5.21 ? Height bmse000247 5 5 7.88 ? Height bmse000247 5 6 6.93 ? Height bmse000247 5 7 5.06 ? Height bmse000247 5 8 6.88 ? Height bmse000247 5 9 -5.98 ? Height bmse000247 5 10 -8.50 ? Height bmse000247 5 11 4.88 ? Height bmse000247 5 12 6.66 ? Height bmse000247 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 96.7362 ? positive ? ? ? ? bmse000247 5 2 1 92.4191 ? positive ? ? ? ? bmse000247 5 3 1 78.8457 ? positive ? ? ? ? bmse000247 5 4 1 75.8708 ? positive ? ? ? ? bmse000247 5 5 1 74.3518 ? positive ? ? ? ? bmse000247 5 6 1 72.9441 ? positive ? ? ? ? bmse000247 5 7 1 72.4064 ? positive ? ? ? ? bmse000247 5 8 1 72.3330 ? positive ? ? ? ? bmse000247 5 9 1 63.2928 ? negative ? ? ? ? bmse000247 5 10 1 63.0816 ? negative ? ? ? ? bmse000247 5 11 1 59.6877 ? positive ? ? ? ? bmse000247 5 12 1 57.1455 ? positive ? ? ? ? bmse000247 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 bmse000247 _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 ? ? bmse000247 6 2 C 13 "Full C" ? 5534.03431101273 ? ? bmse000247 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 ? ? bmse000247 6 3 $software_3 ? ? bmse000247 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000247 6 2 ? ? bmse000247 6 3 ? ? bmse000247 6 4 ? ? bmse000247 6 5 ? ? bmse000247 6 6 ? ? bmse000247 6 7 ? ? bmse000247 6 8 ? ? bmse000247 6 9 ? ? bmse000247 6 10 ? ? bmse000247 6 11 ? ? bmse000247 6 12 ? ? bmse000247 6 13 ? ? bmse000247 6 14 ? ? bmse000247 6 15 ? ? bmse000247 6 16 ? ? bmse000247 6 17 ? ? bmse000247 6 18 ? ? bmse000247 6 19 ? ? bmse000247 6 20 ? ? bmse000247 6 21 ? ? bmse000247 6 22 ? ? bmse000247 6 23 ? ? bmse000247 6 24 ? ? bmse000247 6 25 ? ? bmse000247 6 26 ? ? bmse000247 6 27 ? ? bmse000247 6 28 ? ? bmse000247 6 29 ? ? bmse000247 6 30 ? ? bmse000247 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 3.068069e+08 ? Height bmse000247 6 1 2.166601e+09 ? Volume bmse000247 6 2 1.623107e+08 ? Height bmse000247 6 2 8.688541e+08 ? Volume bmse000247 6 3 1.715260e+08 ? Height bmse000247 6 3 9.141702e+08 ? Volume bmse000247 6 4 9.295466e+07 ? Height bmse000247 6 4 5.264016e+08 ? Volume bmse000247 6 5 1.157763e+08 ? Height bmse000247 6 5 2.036438e+09 ? Volume bmse000247 6 6 1.354399e+08 ? Height bmse000247 6 6 8.281144e+08 ? Volume bmse000247 6 7 9.141675e+07 ? Height bmse000247 6 7 4.396764e+08 ? Volume bmse000247 6 8 1.269207e+08 ? Height bmse000247 6 8 1.248731e+09 ? Volume bmse000247 6 9 9.861984e+07 ? Height bmse000247 6 9 5.645249e+08 ? Volume bmse000247 6 10 1.839222e+08 ? Height bmse000247 6 10 1.083547e+09 ? Volume bmse000247 6 11 2.165715e+08 ? Height bmse000247 6 11 1.299817e+09 ? Volume bmse000247 6 12 1.030620e+08 ? Height bmse000247 6 12 5.693949e+08 ? Volume bmse000247 6 13 1.438159e+08 ? Height bmse000247 6 13 1.463411e+09 ? Volume bmse000247 6 14 8.152529e+07 ? Height bmse000247 6 14 1.243619e+09 ? Volume bmse000247 6 15 5.504633e+07 ? Height bmse000247 6 15 7.803407e+08 ? Volume bmse000247 6 16 6.357711e+07 ? Height bmse000247 6 16 2.968228e+08 ? Volume bmse000247 6 17 1.336090e+08 ? Height bmse000247 6 17 6.381215e+08 ? Volume bmse000247 6 18 7.598850e+07 ? Height bmse000247 6 18 3.640498e+08 ? Volume bmse000247 6 19 6.157559e+07 ? Height bmse000247 6 19 5.316167e+08 ? Volume bmse000247 6 20 9.025380e+07 ? Height bmse000247 6 20 1.281316e+09 ? Volume bmse000247 6 21 1.225572e+08 ? Height bmse000247 6 21 8.068040e+08 ? Volume bmse000247 6 22 2.412381e+08 ? Height bmse000247 6 22 1.402822e+09 ? Volume bmse000247 6 23 3.802357e+07 ? Height bmse000247 6 23 6.562894e+07 ? Volume bmse000247 6 24 1.697752e+08 ? Height bmse000247 6 24 1.247913e+09 ? Volume bmse000247 6 25 4.585312e+07 ? Height bmse000247 6 25 1.389789e+08 ? Volume bmse000247 6 26 1.538170e+08 ? Height bmse000247 6 26 1.024125e+09 ? Volume bmse000247 6 27 1.500978e+08 ? Height bmse000247 6 27 1.189527e+09 ? Volume bmse000247 6 28 8.077374e+07 ? Height bmse000247 6 28 3.657696e+08 ? Volume bmse000247 6 29 1.377661e+08 ? Height bmse000247 6 29 7.349769e+08 ? Volume bmse000247 6 30 7.321774e+07 ? Height bmse000247 6 30 2.812415e+08 ? Volume bmse000247 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 92.417 ? ? 2.118 ? bmse000247 6 1 2 5.415 ? ? 3.784 ? bmse000247 6 2 1 96.723 ? ? 2.287 ? bmse000247 6 2 2 4.841 ? ? 2.747 ? bmse000247 6 3 1 96.730 ? ? 2.292 ? bmse000247 6 3 2 4.820 ? ? 2.670 ? bmse000247 6 4 1 63.299 ? ? 2.109 ? bmse000247 6 4 2 3.919 ? ? 3.300 ? bmse000247 6 5 1 74.358 ? ? 2.113 ? bmse000247 6 5 2 3.885 ? ? 9.702 ? bmse000247 6 6 1 63.294 ? ? 2.323 ? bmse000247 6 6 2 3.886 ? ? 2.972 ? bmse000247 6 7 1 72.945 ? ? 2.443 ? bmse000247 6 7 2 3.867 ? ? 2.781 ? bmse000247 6 8 1 74.353 ? ? 2.253 ? bmse000247 6 8 2 3.865 ? ? 4.378 ? bmse000247 6 9 1 63.091 ? ? 2.320 ? bmse000247 6 9 2 3.865 ? ? 2.960 ? bmse000247 6 10 1 72.947 ? ? 2.287 ? bmse000247 6 10 2 3.842 ? ? 3.018 ? bmse000247 6 11 1 63.087 ? ? 2.222 ? bmse000247 6 11 2 3.832 ? ? 3.101 ? bmse000247 6 12 1 72.947 ? ? 2.364 ? bmse000247 6 12 2 3.817 ? ? 2.814 ? bmse000247 6 13 1 63.085 ? ? 2.172 ? bmse000247 6 13 2 3.802 ? ? 4.026 ? bmse000247 6 14 1 63.225 ? ? 3.297 ? bmse000247 6 14 2 3.762 ? ? 4.624 ? bmse000247 6 15 1 63.299 ? ? 2.111 ? bmse000247 6 15 2 3.723 ? ? 7.914 ? bmse000247 6 16 1 75.872 ? ? 2.372 ? bmse000247 6 16 2 3.623 ? ? 2.584 ? bmse000247 6 17 1 75.868 ? ? 2.332 ? bmse000247 6 17 2 3.599 ? ? 2.708 ? bmse000247 6 18 1 75.867 ? ? 2.380 ? bmse000247 6 18 2 3.575 ? ? 2.644 ? bmse000247 6 19 1 78.855 ? ? 2.175 ? bmse000247 6 19 2 3.521 ? ? 4.380 ? bmse000247 6 20 1 78.852 ? ? 2.234 ? bmse000247 6 20 2 3.497 ? ? 6.085 ? bmse000247 6 21 1 72.349 ? ? 2.400 ? bmse000247 6 21 2 3.495 ? ? 2.964 ? bmse000247 6 22 1 72.346 ? ? 2.314 ? bmse000247 6 22 2 3.469 ? ? 2.850 ? bmse000247 6 23 1 78.856 ? ? 2.347 ? bmse000247 6 23 2 3.464 ? ? 2.867 ? bmse000247 6 24 1 72.366 ? ? 2.442 ? bmse000247 6 24 2 3.444 ? ? 3.050 ? bmse000247 6 25 1 72.406 ? ? 2.629 ? bmse000247 6 25 2 3.418 ? ? 2.723 ? bmse000247 6 26 1 57.152 ? ? 2.298 ? bmse000247 6 26 2 3.217 ? ? 3.390 ? bmse000247 6 27 1 57.153 ? ? 2.290 ? bmse000247 6 27 2 3.190 ? ? 3.572 ? bmse000247 6 28 1 59.681 ? ? 2.440 ? bmse000247 6 28 2 2.889 ? ? 2.633 ? bmse000247 6 29 1 59.684 ? ? 2.403 ? bmse000247 6 29 2 2.866 ? ? 2.746 ? bmse000247 6 30 1 59.687 ? ? 2.484 ? bmse000247 6 30 2 2.842 ? ? 2.555 ? bmse000247 6 stop_ save_