data_bmse000235 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000235 _Entry.Title L_gulonolactone _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 L_gulonolactone 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 ? ? bmse000235 2 Ian Lewis ? ? bmse000235 3 Gareth Westler ? ? bmse000235 4 Mark Anderson E. ? bmse000235 5 John Markley L. ? bmse000235 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 bmse000235 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000235 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 6 bmse000235 "1H chemical shifts" 6 bmse000235 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" bmse000235 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000235 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000235 4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000235 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000235 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000235 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000235 8 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000235 9 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000235 10 2011-01-31 2011-01-31 update BMRB "Reset Formula_weight" bmse000235 11 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000235 12 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000235 13 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000235 14 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000235 15 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000235 16 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000235 17 2012-04-30 2012-04-30 update BMRB "removed existing assignments, existing spectral peaks" bmse000235 18 2012-04-30 2012-04-30 update BMRB "Updating transitions; fixed peak description" bmse000235 19 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165043 to database loop" bmse000235 20 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000235 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000235 _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. ? bmse000235 1 2 T. Barrett T. ? ? bmse000235 1 3 D. Benson D. A. ? bmse000235 1 4 S. Bryant S. H. ? bmse000235 1 5 K. Canese K. ? ? bmse000235 1 6 V. Chetvenin V. ? ? bmse000235 1 7 D. Church D. M. ? bmse000235 1 8 M. DiCuccio M. ? ? bmse000235 1 9 R. Edgar R. ? ? bmse000235 1 10 S. Federhen S. ? ? bmse000235 1 11 L. Geer L. Y. ? bmse000235 1 12 W. Helmberg W. ? ? bmse000235 1 13 Y. Kapustin Y. ? ? bmse000235 1 14 D. Kenton D. L. ? bmse000235 1 15 O. Khovayko O. ? ? bmse000235 1 16 D. Lipman D. J. ? bmse000235 1 17 T. Madden T. L. ? bmse000235 1 18 D. Maglott D. R. ? bmse000235 1 19 J. Ostell J. ? ? bmse000235 1 20 K. Pruitt K. D. ? bmse000235 1 21 G. Schuler G. D. ? bmse000235 1 22 L. Schriml L. M. ? bmse000235 1 23 E. Sequeira E. ? ? bmse000235 1 24 S. Sherry S. T. ? bmse000235 1 25 K. Sirotkin K. ? ? bmse000235 1 26 A. Souvorov A. ? ? bmse000235 1 27 G. Starchenko G. ? ? bmse000235 1 28 T. Suzek T. O. ? bmse000235 1 29 R. Tatusov R. ? ? bmse000235 1 30 T. Tatusova T. A. ? bmse000235 1 31 L. Bagner L. ? ? bmse000235 1 32 E. Yaschenko E. ? ? bmse000235 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000235 _Assembly.ID 1 _Assembly.Name L-Gulonolactone _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 L_gulonolactone 1 $L_gulonolactone yes native no no . . . bmse000235 1 stop_ save_ save_L_gulonolactone _Entity.Sf_category entity _Entity.Sf_framecode L_gulonolactone _Entity.Entry_ID bmse000235 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name L-Gulonolactone _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 bmse000235 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 bmse000235 _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 $L_gulonolactone . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000235 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 bmse000235 _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 $L_gulonolactone . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000235 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000235 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-Gulonolactone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/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 'C6 H10 O6' _Chem_comp.Formula_weight 178.14 _Chem_comp.Formula_mono_iso_wt_nat 178.047738054 _Chem_comp.Formula_mono_iso_wt_13C 184.06786708 _Chem_comp.Formula_mono_iso_wt_15N 178.047738054 _Chem_comp.Formula_mono_iso_wt_13C_15N 184.06786708 _Chem_comp.Image_file_name standards/L_gulonolactone/lit/4282.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/L_gulonolactone/lit/4282.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 L-Gulono-gamma-lactone synonym bmse000235 1 "L-Gulonic acid gamma-lactone" synonym bmse000235 1 L-Gulono-1,4-lactone synonym bmse000235 1 L-Gulonolactone synonym bmse000235 1 gamma-Gulonolactone synonym bmse000235 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 (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-oxolan-2-one IUPAC bmse000235 1 (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-one IUPAC_TRADITIONAL bmse000235 1 (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-one IUPAC_CAS bmse000235 1 (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-one IUPAC_OPENEYE bmse000235 1 (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-oxolan-2-one IUPAC_SYSTEMATIC bmse000235 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O bmse000235 1 canonical C(C(C1C(C(C(=O)O1)O)O)O)O bmse000235 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 ? ? ? ? 4.2208 0.0521 bmse000235 1 C2 C ? ? ? ? 3.4118 -0.5357 bmse000235 1 O3 O ? ? ? ? 5.0298 -0.5357 bmse000235 1 C4 C ? ? ? ? 4.2208 1.0521 bmse000235 1 C5 C ? ? ? ? 3.7208 -1.4867 bmse000235 1 O6 O ? ? ? ? 2.4607 -0.2266 bmse000235 1 C7 C ? ? ? ? 4.7208 -1.4867 bmse000235 1 C8 C ? ? ? ? 5.0868 1.5521 bmse000235 1 O9 O ? ? ? ? 3.3548 1.5521 bmse000235 1 O10 O ? ? ? ? 3.1330 -2.2957 bmse000235 1 O11 O ? ? ? ? 5.3086 -2.2957 bmse000235 1 O12 O ? ? ? ? 5.0868 2.5521 bmse000235 1 H13 H ? ? ? ? 4.9336 0.4153 bmse000235 1 H14 H ? ? ? ? 3.3148 0.0767 bmse000235 1 H15 H ? ? ? ? 4.2208 1.6721 bmse000235 1 H16 H ? ? ? ? 3.1085 -1.3897 bmse000235 1 H17 H ? ? ? ? 2.0000 -0.6415 bmse000235 1 H18 H ? ? ? ? 5.2989 0.9695 bmse000235 1 H19 H ? ? ? ? 5.6974 1.6598 bmse000235 1 H20 H ? ? ? ? 3.3548 2.1721 bmse000235 1 H21 H ? ? ? ? 3.3852 -2.8621 bmse000235 1 H22 H ? ? ? ? 5.6238 2.8621 bmse000235 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 bmse000235 1 C2 C2 BMRB bmse000235 1 O3 O3 BMRB bmse000235 1 C4 C4 BMRB bmse000235 1 C5 C5 BMRB bmse000235 1 O6 O6 BMRB bmse000235 1 C7 C7 BMRB bmse000235 1 C8 C8 BMRB bmse000235 1 O9 O9 BMRB bmse000235 1 O10 O10 BMRB bmse000235 1 O11 O11 BMRB bmse000235 1 O12 O12 BMRB bmse000235 1 H13 H13 BMRB bmse000235 1 H14 H14 BMRB bmse000235 1 H15 H15 BMRB bmse000235 1 H16 H16 BMRB bmse000235 1 H17 H17 BMRB bmse000235 1 H18 H18 BMRB bmse000235 1 H19 H19 BMRB bmse000235 1 H20 H20 BMRB bmse000235 1 H21 H21 BMRB bmse000235 1 H22 H22 BMRB bmse000235 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 ? bmse000235 1 2 covalent SING C1 O3 ? bmse000235 1 3 covalent SING C1 C4 ? bmse000235 1 4 covalent SING C1 H13 ? bmse000235 1 5 covalent SING C2 C5 ? bmse000235 1 6 covalent SING C2 O6 ? bmse000235 1 7 covalent SING C2 H14 ? bmse000235 1 8 covalent SING O3 C7 ? bmse000235 1 9 covalent SING C4 C8 ? bmse000235 1 10 covalent SING C4 O9 ? bmse000235 1 11 covalent SING C4 H15 ? bmse000235 1 12 covalent SING C5 C7 ? bmse000235 1 13 covalent SING C5 O10 ? bmse000235 1 14 covalent SING C5 H16 ? bmse000235 1 15 covalent SING O6 H17 ? bmse000235 1 16 covalent DOUB C7 O11 ? bmse000235 1 17 covalent SING C8 O12 ? bmse000235 1 18 covalent SING C8 H18 ? bmse000235 1 19 covalent SING C8 H19 ? bmse000235 1 20 covalent SING O9 H20 ? bmse000235 1 21 covalent SING O10 H21 ? bmse000235 1 22 covalent SING O12 H22 ? bmse000235 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 85165043 sid ? L-Gulonolactone ? "matching entry" ? bmse000235 1 no PubChem 4282 sid ? L-Gulonolactone ? "matching entry" ? bmse000235 1 no PubChem 439373 cid ? L-Gulonolactone ? "matching entry" ? bmse000235 1 no KEGG C01040 "compound ID" ? L-Gulonolactone ? "matching entry" ? bmse000235 1 no "CAS Registry" 1128-23-0 "registry number" ? L-Gulonolactone ? "matching entry" ? bmse000235 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 bmse000235 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000235 _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 L-Gulono-1,4-lactone "natural abundance" 1 $L_gulonolactone ? Solute 100 ? ? mM ? "Nitritional Biochemical" L-Gulonolactone ? bmse000235 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000235 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000235 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000235 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000235 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 bmse000235 _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 bmse000235 1 temperature 298 ? K bmse000235 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000235 _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" ? ? bmse000235 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000235 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000235 _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" ? ? bmse000235 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000235 2 Processing bmse000235 2 "Data analysis" bmse000235 2 "Peak picking" bmse000235 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000235 _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" ? ? bmse000235 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000235 3 "Peak picking" bmse000235 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000235 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000235 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000235 4 "Peak picking" bmse000235 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000235 _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 bmse000235 _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 ? ? bmse000235 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000235 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000235 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000235 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000235 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000235 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/L_gulonolactone/nmr/bmse000235/1H/* "Time-domain (raw spectral data)" ? bmse000235 1 1 standards/L_gulonolactone/nmr/bmse000235/peak_lists/1H.list "Peak lists" ? bmse000235 1 1 standards/L_gulonolactone/nmr/bmse000235/spectra_png/1H.png "Spectral image" ? bmse000235 1 2 standards/L_gulonolactone/nmr/bmse000235/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000235 1 2 standards/L_gulonolactone/nmr/bmse000235/peak_lists/HH_TOCSY.list "Peak lists" ? bmse000235 1 2 standards/L_gulonolactone/nmr/bmse000235/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000235 1 3 standards/L_gulonolactone/nmr/bmse000235/13C/* "Time-domain (raw spectral data)" ? bmse000235 1 3 standards/L_gulonolactone/nmr/bmse000235/peak_lists/13C.list "Peak lists" ? bmse000235 1 3 standards/L_gulonolactone/nmr/bmse000235/spectra_png/13C.png "Spectral image" ? bmse000235 1 4 standards/L_gulonolactone/nmr/bmse000235/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000235 1 4 standards/L_gulonolactone/nmr/bmse000235/peak_lists/DEPT_90.list "Peak lists" ? bmse000235 1 4 standards/L_gulonolactone/nmr/bmse000235/spectra_png/DEPT_90.png "Spectral image" ? bmse000235 1 5 standards/L_gulonolactone/nmr/bmse000235/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000235 1 5 standards/L_gulonolactone/nmr/bmse000235/peak_lists/DEPT_135.list "Peak lists" ? bmse000235 1 5 standards/L_gulonolactone/nmr/bmse000235/spectra_png/DEPT_135.png "Spectral image" ? bmse000235 1 6 standards/L_gulonolactone/nmr/bmse000235/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000235 1 6 standards/L_gulonolactone/nmr/bmse000235/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000235 1 6 standards/L_gulonolactone/nmr/bmse000235/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000235 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 bmse000235 _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 ? ? ? bmse000235 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000235 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 bmse000235 _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.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 bmse000235 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000235 1 3 "1D 13C" 1 $sample_1 bmse000235 1 4 "1D DEPT90" 1 $sample_1 bmse000235 1 5 "1D DEPT135" 1 $sample_1 bmse000235 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000235 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_2 ? ? bmse000235 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 84.063 ? ? 6 ? ? ? C1 Twomoleculesinsolution(6memberring?) bmse000235 1 2 1 1 1 C2 C 13 72.280 ? ? 6 ? ? ? C2 Twomoleculesinsolution(6memberring?) bmse000235 1 3 1 1 1 C4 C 13 72.797 ? ? 6 ? ? ? C4 Twomoleculesinsolution(6memberring?) bmse000235 1 4 1 1 1 C5 C 13 73.523 ? ? 6 ? ? ? C5 Twomoleculesinsolution(6memberring?) bmse000235 1 5 1 1 1 C7 C 13 181.543 ? ? 6 ? ? ? C7 Twomoleculesinsolution(6memberring?) bmse000235 1 6 1 1 1 C8 C 13 65.222 ? ? 6 ? ? ? C8 Twomoleculesinsolution(6memberring?) bmse000235 1 7 1 1 1 H13 H 1 4.523 ? ? 6 ? ? ? H13 Twomoleculesinsolution(6memberring?) bmse000235 1 8 1 1 1 H14 H 1 4.558 ? ? 6 ? ? ? H14 Twomoleculesinsolution(6memberring?) bmse000235 1 9 1 1 1 H15 H 1 4.076 ? ? 6 ? ? ? H15 Twomoleculesinsolution(6memberring?) bmse000235 1 10 1 1 1 H16 H 1 4.750 ? ? 6 ? ? ? H16 Twomoleculesinsolution(6memberring?) bmse000235 1 11 1 1 1 H18 H 1 3.755 ? ? 6 ? ? ? H18 Twomoleculesinsolution(6memberring?) bmse000235 1 12 1 1 1 H19 H 1 3.668 ? ? 6 ? ? ? H19 Twomoleculesinsolution(6memberring?) bmse000235 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000235 1 2 2 bmse000235 1 3 3 bmse000235 1 4 4 bmse000235 1 5 5 bmse000235 1 6 6 bmse000235 1 7 7 bmse000235 1 8 8 bmse000235 1 9 9 bmse000235 1 10 10 bmse000235 1 11 11 bmse000235 1 11 12 bmse000235 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 bmse000235 _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 ? ? bmse000235 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 ? ? bmse000235 1 4 $software_4 ? ? bmse000235 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000235 1 2 ? ? bmse000235 1 3 ? ? bmse000235 1 4 ? ? bmse000235 1 5 ? ? bmse000235 1 6 ? ? bmse000235 1 7 ? ? bmse000235 1 8 ? ? bmse000235 1 9 ? ? bmse000235 1 10 ? ? bmse000235 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 ? 0.5 integration bmse000235 1 2 ? 0.5 integration bmse000235 1 3 ? 0.5 integration bmse000235 1 4 ? 0.5 integration bmse000235 1 5 ? 0.5 integration bmse000235 1 6 ? 0.5 integration bmse000235 1 7 ? 0.5 integration bmse000235 1 8 ? 0.5 integration bmse000235 1 9 ? 0.5 integration bmse000235 1 10 ? 0.5 integration bmse000235 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.75 ? ? ? d bmse000235 1 2 1 4.558 ? ? ? s bmse000235 1 3 1 4.523 ? ? ? d bmse000235 1 4 1 4.116 ? ? ? d bmse000235 1 5 1 4.076 ? ? ? s bmse000235 1 6 1 3.868 ? ? ? s bmse000235 1 7 1 3.824 ? ? ? d bmse000235 1 8 1 2.808 ? ? ? s bmse000235 1 9 1 3.755 ? ? ? m bmse000235 1 10 1 3.668 ? ? ? m bmse000235 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.75 ? ? ? 1 1 1 1 H16 ? bmse000235 1 2 1 ? ? 4.558 ? ? ? 1 1 1 1 H14 ? bmse000235 1 3 1 ? ? 4.523 ? ? ? 1 1 1 1 H13 ? bmse000235 1 4 1 ? ? 4.116 ? ? ? 1 1 1 1 H16 ? bmse000235 1 5 1 ? ? 4.076 ? ? ? 1 1 1 1 H15 ? bmse000235 1 6 1 ? ? 3.868 ? ? ? 1 1 1 1 H14 ? bmse000235 1 7 1 ? ? 3.824 ? ? ? 1 1 1 1 H15 ? bmse000235 1 8 1 ? ? 2.808 ? ? ? 1 1 1 1 H13 ? bmse000235 1 9 1 ? ? 3.755 ? ? ? 1 1 1 1 H18 ? bmse000235 1 9 1 ? ? 3.755 ? ? ? 1 1 1 1 H19 ? bmse000235 1 10 1 ? ? 3.668 ? ? ? 1 1 1 1 H18 ? bmse000235 1 10 1 ? ? 3.668 ? ? ? 1 1 1 1 H19 ? bmse000235 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000235 1 2 ? ? bmse000235 1 3 ? ? bmse000235 1 4 ? ? bmse000235 1 5 ? ? bmse000235 1 6 ? ? bmse000235 1 7 ? ? bmse000235 1 8 ? ? bmse000235 1 9 ? ? bmse000235 1 10 ? ? bmse000235 1 11 ? ? bmse000235 1 12 ? ? bmse000235 1 13 ? ? bmse000235 1 14 ? ? bmse000235 1 15 ? ? bmse000235 1 16 ? ? bmse000235 1 17 ? ? bmse000235 1 18 ? ? bmse000235 1 19 ? ? bmse000235 1 20 ? ? bmse000235 1 21 ? ? bmse000235 1 22 ? ? bmse000235 1 23 ? ? bmse000235 1 24 ? ? bmse000235 1 25 ? ? bmse000235 1 26 ? ? bmse000235 1 27 ? ? bmse000235 1 28 ? ? bmse000235 1 29 ? ? bmse000235 1 30 ? ? bmse000235 1 31 ? ? bmse000235 1 32 ? ? bmse000235 1 33 ? ? bmse000235 1 34 ? ? bmse000235 1 35 ? ? bmse000235 1 36 ? ? bmse000235 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 146289 ? Height bmse000235 1 2 153316 ? Height bmse000235 1 3 70163 ? Height bmse000235 1 4 102384 ? Height bmse000235 1 5 87388 ? Height bmse000235 1 6 85562 ? Height bmse000235 1 7 55674 ? Height bmse000235 1 8 84546 ? Height bmse000235 1 9 66412 ? Height bmse000235 1 10 30230 ? Height bmse000235 1 11 34237 ? Height bmse000235 1 12 33424 ? Height bmse000235 1 13 43138 ? Height bmse000235 1 14 46125 ? Height bmse000235 1 15 63236 ? Height bmse000235 1 16 42871 ? Height bmse000235 1 17 39776 ? Height bmse000235 1 18 34035 ? Height bmse000235 1 19 18052 ? Height bmse000235 1 20 23522 ? Height bmse000235 1 21 17664 ? Height bmse000235 1 22 19122 ? Height bmse000235 1 23 63849 ? Height bmse000235 1 24 61937 ? Height bmse000235 1 25 47385 ? Height bmse000235 1 26 97422 ? Height bmse000235 1 27 87665 ? Height bmse000235 1 28 13984 ? Height bmse000235 1 29 86647 ? Height bmse000235 1 30 92123 ? Height bmse000235 1 31 54035 ? Height bmse000235 1 32 45072 ? Height bmse000235 1 33 19218 ? Height bmse000235 1 34 16328 ? Height bmse000235 1 35 11170 ? Height bmse000235 1 36 8392 ? Height bmse000235 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.751 ? bmse000235 1 2 1 4.739 ? bmse000235 1 3 1 4.562 ? bmse000235 1 4 1 4.555 ? bmse000235 1 5 1 4.544 ? bmse000235 1 6 1 4.529 ? bmse000235 1 7 1 4.522 ? bmse000235 1 8 1 4.508 ? bmse000235 1 9 1 4.501 ? bmse000235 1 10 1 4.117 ? bmse000235 1 11 1 4.103 ? bmse000235 1 12 1 4.090 ? bmse000235 1 13 1 4.081 ? bmse000235 1 14 1 4.077 ? bmse000235 1 15 1 4.069 ? bmse000235 1 16 1 4.062 ? bmse000235 1 17 1 4.057 ? bmse000235 1 18 1 4.048 ? bmse000235 1 19 1 3.873 ? bmse000235 1 20 1 3.866 ? bmse000235 1 21 1 3.860 ? bmse000235 1 22 1 3.853 ? bmse000235 1 23 1 3.823 ? bmse000235 1 24 1 3.815 ? bmse000235 1 25 1 3.806 ? bmse000235 1 26 1 3.792 ? bmse000235 1 27 1 3.784 ? bmse000235 1 28 1 3.730 ? bmse000235 1 29 1 3.717 ? bmse000235 1 30 1 3.703 ? bmse000235 1 31 1 3.687 ? bmse000235 1 32 1 3.673 ? bmse000235 1 33 1 3.635 ? bmse000235 1 34 1 3.619 ? bmse000235 1 35 1 3.606 ? bmse000235 1 36 1 3.589 ? bmse000235 1 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 bmse000235 _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 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 ? ? bmse000235 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 2 $software_2 ? ? bmse000235 2 4 $software_4 ? ? bmse000235 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000235 2 2 ? ? bmse000235 2 3 ? ? bmse000235 2 4 ? ? bmse000235 2 5 ? ? bmse000235 2 6 ? ? bmse000235 2 7 ? ? bmse000235 2 8 ? ? bmse000235 2 9 ? ? bmse000235 2 10 ? ? bmse000235 2 11 ? ? bmse000235 2 12 ? ? bmse000235 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 ? 84.063 ? ? ? ? bmse000235 2 2 ? 76.195 ? ? ? ? bmse000235 2 3 ? 75.332 ? ? ? ? bmse000235 2 4 ? 74.994 ? ? ? ? bmse000235 2 5 ? 73.523 ? ? ? ? bmse000235 2 6 ? 73.162 ? ? ? ? bmse000235 2 7 ? 72.797 ? ? ? ? bmse000235 2 8 ? 72.28 ? ? ? ? bmse000235 2 9 ? 65.222 ? ? ? ? bmse000235 2 10 ? 64.184 ? ? ? ? bmse000235 2 11 ? 181.543 ? ? ? ? bmse000235 2 12 ? 180.699 ? ? ? ? bmse000235 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 ? ? ? 84.063 ? ? ? 1 1 1 1 ? ? bmse000235 2 2 ? ? ? 76.195 ? ? ? 1 1 1 1 ? ? bmse000235 2 3 ? ? ? 75.332 ? ? ? 1 1 1 1 ? ? bmse000235 2 4 ? ? ? 74.994 ? ? ? 1 1 1 1 ? ? bmse000235 2 5 ? ? ? 73.523 ? ? ? 1 1 1 1 ? ? bmse000235 2 6 ? ? ? 73.162 ? ? ? 1 1 1 1 ? ? bmse000235 2 7 ? ? ? 72.797 ? ? ? 1 1 1 1 ? ? bmse000235 2 8 ? ? ? 72.28 ? ? ? 1 1 1 1 ? ? bmse000235 2 9 ? ? ? 65.222 ? ? ? 1 1 1 1 ? ? bmse000235 2 10 ? ? ? 64.184 ? ? ? 1 1 1 1 ? ? bmse000235 2 11 ? ? ? 181.543 ? ? ? 1 1 1 1 ? ? bmse000235 2 12 ? ? ? 180.699 ? ? ? 1 1 1 1 ? ? bmse000235 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000235 2 2 ? ? bmse000235 2 3 ? ? bmse000235 2 4 ? ? bmse000235 2 5 ? ? bmse000235 2 6 ? ? bmse000235 2 7 ? ? bmse000235 2 8 ? ? bmse000235 2 9 ? ? bmse000235 2 10 ? ? bmse000235 2 11 ? ? bmse000235 2 12 ? ? bmse000235 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 27718460 ? Height bmse000235 2 2 94897760 ? Height bmse000235 2 3 480805664 ? Height bmse000235 2 4 119871704 ? Height bmse000235 2 5 132902184 ? Height bmse000235 2 6 122878880 ? Height bmse000235 2 7 549434048 ? Height bmse000235 2 8 125739152 ? Height bmse000235 2 9 486880928 ? Height bmse000235 2 10 489504160 ? Height bmse000235 2 11 120181088 ? Height bmse000235 2 12 391548512 ? Height bmse000235 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 181.563 ? bmse000235 2 2 1 180.728 ? bmse000235 2 3 1 84.079 ? bmse000235 2 4 1 76.219 ? bmse000235 2 5 1 75.354 ? bmse000235 2 6 1 75.018 ? bmse000235 2 7 1 73.546 ? bmse000235 2 8 1 73.185 ? bmse000235 2 9 1 72.821 ? bmse000235 2 10 1 72.296 ? bmse000235 2 11 1 65.243 ? bmse000235 2 12 1 64.198 ? bmse000235 2 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 bmse000235 _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 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 ? ? bmse000235 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 ? ? bmse000235 3 4 $software_4 ? ? bmse000235 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000235 3 2 ? ? bmse000235 3 3 ? ? bmse000235 3 4 ? ? bmse000235 3 5 ? ? bmse000235 3 6 ? ? bmse000235 3 7 ? ? bmse000235 3 8 ? ? bmse000235 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 ? 84.062 ? ? ? ? bmse000235 3 2 ? 76.196 ? ? ? ? bmse000235 3 3 ? 75.331 ? ? ? ? bmse000235 3 4 ? 74.998 ? ? ? ? bmse000235 3 5 ? 73.523 ? ? ? ? bmse000235 3 6 ? 73.163 ? ? ? ? bmse000235 3 7 ? 72.798 ? ? ? ? bmse000235 3 8 ? 72.281 ? ? ? ? bmse000235 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 ? ? ? 84.062 ? ? ? 1 1 1 1 ? ? bmse000235 3 2 ? ? ? 76.196 ? ? ? 1 1 1 1 ? ? bmse000235 3 3 ? ? ? 75.331 ? ? ? 1 1 1 1 ? ? bmse000235 3 4 ? ? ? 74.998 ? ? ? 1 1 1 1 ? ? bmse000235 3 5 ? ? ? 73.523 ? ? ? 1 1 1 1 ? ? bmse000235 3 6 ? ? ? 73.163 ? ? ? 1 1 1 1 ? ? bmse000235 3 7 ? ? ? 72.798 ? ? ? 1 1 1 1 ? ? bmse000235 3 8 ? ? ? 72.281 ? ? ? 1 1 1 1 ? ? bmse000235 3 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 bmse000235 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D 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 ? ? bmse000235 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 ? ? bmse000235 4 4 $software_4 ? ? bmse000235 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000235 4 2 ? ? bmse000235 4 3 ? ? bmse000235 4 4 ? ? bmse000235 4 5 ? ? bmse000235 4 6 ? ? bmse000235 4 7 ? ? bmse000235 4 8 ? ? bmse000235 4 9 ? ? bmse000235 4 10 ? ? bmse000235 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 ? 84.062 ? positive ? ? bmse000235 4 2 ? 76.196 ? positive ? ? bmse000235 4 3 ? 75.333 ? positive ? ? bmse000235 4 4 ? 74.996 ? positive ? ? bmse000235 4 5 ? 73.523 ? positive ? ? bmse000235 4 6 ? 73.163 ? positive ? ? bmse000235 4 7 ? 72.798 ? positive ? ? bmse000235 4 8 ? 72.281 ? positive ? ? bmse000235 4 9 ? 65.22 ? negative ? ? bmse000235 4 10 ? 64.184 ? negative ? ? bmse000235 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 ? ? ? 84.062 ? ? ? 1 1 1 1 ? ? bmse000235 4 2 ? ? ? 76.196 ? ? ? 1 1 1 1 ? ? bmse000235 4 3 ? ? ? 75.333 ? ? ? 1 1 1 1 ? ? bmse000235 4 4 ? ? ? 74.996 ? ? ? 1 1 1 1 ? ? bmse000235 4 5 ? ? ? 73.523 ? ? ? 1 1 1 1 ? ? bmse000235 4 6 ? ? ? 73.163 ? ? ? 1 1 1 1 ? ? bmse000235 4 7 ? ? ? 72.798 ? ? ? 1 1 1 1 ? ? bmse000235 4 8 ? ? ? 72.281 ? ? ? 1 1 1 1 ? ? bmse000235 4 9 ? ? ? 65.22 ? ? ? 1 1 1 1 ? ? bmse000235 4 10 ? ? ? 64.184 ? ? ? 1 1 1 1 ? ? bmse000235 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000235 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '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 ? ? bmse000235 5 2 C 13 "Full C" ? 2767.01715550636 ? ? bmse000235 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 1 $software_1 ? ? bmse000235 5 3 $software_3 ? ? bmse000235 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000235 5 2 ? ? bmse000235 5 3 ? ? bmse000235 5 4 ? ? bmse000235 5 5 ? ? bmse000235 5 6 ? ? bmse000235 5 7 ? ? bmse000235 5 8 ? ? bmse000235 5 9 ? ? bmse000235 5 10 ? ? bmse000235 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.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.75 ? ? ? 1JCH bmse000235 5 1 2 73.542 ? ? ? 1JCH bmse000235 5 2 1 4.558 ? ? ? 1JCH bmse000235 5 2 2 72.304 ? ? ? 1JCH bmse000235 5 3 1 4.52 ? ? ? 1JCH bmse000235 5 3 2 84.072 ? ? ? 1JCH bmse000235 5 4 1 4.116 ? ? ? 1JCH bmse000235 5 4 2 76.181 ? ? ? 1JCH bmse000235 5 5 1 4.075 ? ? ? 1JCH bmse000235 5 5 2 72.792 ? ? ? 1JCH bmse000235 5 6 1 3.868 ? ? ? 1JCH bmse000235 5 6 2 74.992 ? ? ? 1JCH bmse000235 5 7 1 3.824 ? ? ? 1JCH bmse000235 5 7 2 75.323 ? ? ? 1JCH bmse000235 5 8 1 3.808 ? ? ? 1JCH bmse000235 5 8 2 73.148 ? ? ? 1JCH bmse000235 5 9 1 3.755 ? ? ? 1JCH bmse000235 5 9 2 64.167 ? ? ? 1JCH bmse000235 5 10 1 3.668 ? ? ? 1JCH bmse000235 5 10 2 65.209 ? ? ? 1JCH bmse000235 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.75 ? ? ? 1 1 1 1 H16 ? bmse000235 5 1 2 ? ? 73.542 ? ? ? 1 1 1 1 C5 ? bmse000235 5 2 1 ? ? 4.558 ? ? ? 1 1 1 1 H14 ? bmse000235 5 2 2 ? ? 72.304 ? ? ? 1 1 1 1 C2 ? bmse000235 5 3 1 ? ? 4.52 ? ? ? 1 1 1 1 H13 ? bmse000235 5 3 2 ? ? 84.072 ? ? ? 1 1 1 1 C1 ? bmse000235 5 4 1 ? ? 4.116 ? ? ? 1 1 1 1 H16 ? bmse000235 5 4 2 ? ? 76.181 ? ? ? 1 1 1 1 C5 ? bmse000235 5 5 1 ? ? 4.075 ? ? ? 1 1 1 1 H15 ? bmse000235 5 5 2 ? ? 72.792 ? ? ? 1 1 1 1 C4 ? bmse000235 5 6 1 ? ? 3.868 ? ? ? 1 1 1 1 H14 ? bmse000235 5 6 2 ? ? 74.992 ? ? ? 1 1 1 1 C2 ? bmse000235 5 7 1 ? ? 3.824 ? ? ? 1 1 1 1 H15 ? bmse000235 5 7 2 ? ? 75.323 ? ? ? 1 1 1 1 C4 ? bmse000235 5 8 1 ? ? 3.808 ? ? ? 1 1 1 1 H13 ? bmse000235 5 8 2 ? ? 73.148 ? ? ? 1 1 1 1 C1 ? bmse000235 5 9 1 ? ? 3.755 ? ? ? 1 1 1 1 H18 ? bmse000235 5 9 1 ? ? 3.755 ? ? ? 1 1 1 1 H19 ? bmse000235 5 9 2 ? ? 64.167 ? ? ? 1 1 1 1 C8 ? bmse000235 5 10 1 ? ? 3.668 ? ? ? 1 1 1 1 H18 ? bmse000235 5 10 1 ? ? 3.668 ? ? ? 1 1 1 1 H19 ? bmse000235 5 10 2 ? ? 65.209 ? ? ? 1 1 1 1 C8 ? bmse000235 5 stop_ save_