data_bmse000114 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000114 _Entry.Title shikimic_acid _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name shikimic_acid 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 ? ? bmse000114 2 Ian Lewis ? ? bmse000114 3 Francisca Jofre ? ? bmse000114 4 Delphine Dammand ? ? bmse000114 5 Mark Anderson E. ? bmse000114 6 Catherine Bougault ? ? bmse000114 7 John Markley L. ? bmse000114 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 bmse000114 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000114 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 7 bmse000114 "1H chemical shifts" 6 bmse000114 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-04-15 2006-04-15 original BMRB "Original spectra from MMC" bmse000114 2 2007-02-13 2007-02-12 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000114 3 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000114 4 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000114 5 2007-10-25 2007-10-25 update Author "Transitions provided by Francisca Jofre" bmse000114 6 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000114 7 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000114 8 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000114 9 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000114 10 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000114 11 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000114 12 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000114 13 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000114 14 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000114 15 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000114 16 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000114 17 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from shikimic acid for database consistency" bmse000114 18 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000114 19 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164949 to database loop" bmse000114 20 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000114 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000114 _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. ? bmse000114 1 2 T. Barrett T. ? ? bmse000114 1 3 D. Benson D. A. ? bmse000114 1 4 S. Bryant S. H. ? bmse000114 1 5 K. Canese K. ? ? bmse000114 1 6 V. Chetvenin V. ? ? bmse000114 1 7 D. Church D. M. ? bmse000114 1 8 M. DiCuccio M. ? ? bmse000114 1 9 R. Edgar R. ? ? bmse000114 1 10 S. Federhen S. ? ? bmse000114 1 11 L. Geer L. Y. ? bmse000114 1 12 W. Helmberg W. ? ? bmse000114 1 13 Y. Kapustin Y. ? ? bmse000114 1 14 D. Kenton D. L. ? bmse000114 1 15 O. Khovayko O. ? ? bmse000114 1 16 D. Lipman D. J. ? bmse000114 1 17 T. Madden T. L. ? bmse000114 1 18 D. Maglott D. R. ? bmse000114 1 19 J. Ostell J. ? ? bmse000114 1 20 K. Pruitt K. D. ? bmse000114 1 21 G. Schuler G. D. ? bmse000114 1 22 L. Schriml L. M. ? bmse000114 1 23 E. Sequeira E. ? ? bmse000114 1 24 S. Sherry S. T. ? bmse000114 1 25 K. Sirotkin K. ? ? bmse000114 1 26 A. Souvorov A. ? ? bmse000114 1 27 G. Starchenko G. ? ? bmse000114 1 28 T. Suzek T. O. ? bmse000114 1 29 R. Tatusov R. ? ? bmse000114 1 30 T. Tatusova T. A. ? bmse000114 1 31 L. Bagner L. ? ? bmse000114 1 32 E. Yaschenko E. ? ? bmse000114 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000114 _Assembly.ID 1 _Assembly.Name 'Shikimic acid' _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 shikimic_acid 1 $shikimic_acid yes native no no . . . bmse000114 1 stop_ save_ save_shikimic_acid _Entity.Sf_category entity _Entity.Sf_framecode shikimic_acid _Entity.Entry_ID bmse000114 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'shikimic acid' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000114 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 bmse000114 _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 $shikimic_acid . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000114 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 bmse000114 _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 $shikimic_acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000114 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000114 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Shikimic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,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 'C7 H10 O5' _Chem_comp.Formula_weight 174.1513000000 _Chem_comp.Formula_mono_iso_wt_nat 174.052823432 _Chem_comp.Formula_mono_iso_wt_13C 181.076307296 _Chem_comp.Formula_mono_iso_wt_15N 174.052823432 _Chem_comp.Formula_mono_iso_wt_13C_15N 181.076307296 _Chem_comp.Image_file_name standards/shikimic_acid/lit/3776.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/shikimic_acid/lit/3776.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 "1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R-(3alpha,4alpha,5beta))- (9CI)" synonym bmse000114 1 "Bracken fern toxic component" synonym bmse000114 1 "3alpha,4alpha,5beta-Trihydroxy-1-cyclohexene-1-carboxylic acid" synonym bmse000114 1 "(3R,4S,5R)-3,4,5-Trihydroxycyclohex-1-enecarboxylic acid" synonym bmse000114 1 Shikimate synonym bmse000114 1 "1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R-(3alpha,4alpha,5beta))-" synonym bmse000114 1 "3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid" synonym bmse000114 1 "SHIKIMIC ACID" synonym bmse000114 1 "3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid" synonym bmse000114 1 "Shikimic acid" synonym bmse000114 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 "(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid" IUPAC bmse000114 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O bmse000114 1 canonical C1C(C(C(C=C1C(=O)O)O)O)O bmse000114 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 ? ? ? ? 5.1350 -0.0950 bmse000114 1 C2 C ? ? ? ? 5.1350 0.9050 bmse000114 1 O3 O ? ? ? ? 6.0010 1.4050 bmse000114 1 C4 C ? ? ? ? 4.2690 1.4050 bmse000114 1 O5 O ? ? ? ? 4.2690 2.4050 bmse000114 1 C6 C ? ? ? ? 3.4030 0.9050 bmse000114 1 C7 C ? ? ? ? 4.2690 -0.5950 bmse000114 1 C8 C ? ? ? ? 3.4030 -0.0950 bmse000114 1 C9 C ? ? ? ? 4.2690 -1.5950 bmse000114 1 O10 O ? ? ? ? 5.1350 -2.0950 bmse000114 1 O11 O ? ? ? ? 3.4030 -2.0950 bmse000114 1 O12 O ? ? ? ? 2.5369 1.4050 bmse000114 1 H13 H ? ? ? ? 5.6719 -0.4050 bmse000114 1 H14 H ? ? ? ? 5.1350 1.5250 bmse000114 1 H15 H ? ? ? ? 6.5380 1.0950 bmse000114 1 H16 H ? ? ? ? 4.8059 1.7150 bmse000114 1 H17 H ? ? ? ? 4.8059 2.7150 bmse000114 1 H18 H ? ? ? ? 3.4030 1.5250 bmse000114 1 H19 H ? ? ? ? 2.7924 0.0127 bmse000114 1 H20 H ? ? ? ? 3.1909 -0.6776 bmse000114 1 H21 H ? ? ? ? 3.4030 -2.7150 bmse000114 1 H22 H ? ? ? ? 2.0000 1.0950 bmse000114 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 bmse000114 1 C2 C2 BMRB bmse000114 1 O3 O3 BMRB bmse000114 1 C4 C4 BMRB bmse000114 1 O5 O5 BMRB bmse000114 1 C6 C6 BMRB bmse000114 1 C7 C7 BMRB bmse000114 1 C8 C8 BMRB bmse000114 1 C9 C9 BMRB bmse000114 1 O10 O10 BMRB bmse000114 1 O11 O11 BMRB bmse000114 1 O12 O12 BMRB bmse000114 1 H13 H13 BMRB bmse000114 1 H14 H14 BMRB bmse000114 1 H15 H15 BMRB bmse000114 1 H16 H16 BMRB bmse000114 1 H17 H17 BMRB bmse000114 1 H18 H18 BMRB bmse000114 1 H19 H19 BMRB bmse000114 1 H20 H20 BMRB bmse000114 1 H21 H21 BMRB bmse000114 1 H22 H22 BMRB bmse000114 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 ? bmse000114 1 2 covalent DOUB C1 C7 ? bmse000114 1 3 covalent SING C1 H13 ? bmse000114 1 4 covalent SING C2 O3 ? bmse000114 1 5 covalent SING C2 C4 ? bmse000114 1 6 covalent SING C2 H14 ? bmse000114 1 7 covalent SING O3 H15 ? bmse000114 1 8 covalent SING C4 O5 ? bmse000114 1 9 covalent SING C4 C6 ? bmse000114 1 10 covalent SING C4 H16 ? bmse000114 1 11 covalent SING O5 H17 ? bmse000114 1 12 covalent SING C6 C8 ? bmse000114 1 13 covalent SING C6 O12 ? bmse000114 1 14 covalent SING C6 H18 ? bmse000114 1 15 covalent SING C7 C8 ? bmse000114 1 16 covalent SING C7 C9 ? bmse000114 1 17 covalent SING C8 H19 ? bmse000114 1 18 covalent SING C8 H20 ? bmse000114 1 19 covalent DOUB C9 O10 ? bmse000114 1 20 covalent SING C9 O11 ? bmse000114 1 21 covalent SING O11 H21 ? bmse000114 1 22 covalent SING O12 H22 ? bmse000114 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 85164949 sid ? "Shikimic acid" ? "matching entry" ? bmse000114 1 no PubChem 151900 sid ? "Shikimic acid" ? "matching entry" ? bmse000114 1 no PubChem 8742 cid ? "Shikimic acid" ? "matching entry" ? bmse000114 1 no PubChem 3776 sid ? "Shikimic acid" ? "matching entry" ? bmse000114 1 no KEGG C00493 "compound ID" ? "Shikimic acid" ? "matching entry" ? bmse000114 1 no "CAS Registry" 138-59-0 "registry number" ? "Shikimic acid" ? "matching entry" ? bmse000114 1 no CHEBI 16119 ? ? "Shikimic acid" ? "matching entry" ? bmse000114 1 no EINECS 205-334-2 ? ? "Shikimic acid" ? "matching entry" ? bmse000114 1 no CCRIS 7681 ? ? "Shikimic acid" ? "matching entry" ? bmse000114 1 no HSDB 3537 ? ? "Shikimic acid" ? "matching entry" ? bmse000114 1 no NSC 59257 ? ? "Shikimic acid" ? "matching entry" ? bmse000114 1 no PDB SKM "Chemical Component" ? "Shikimic acid" ? "matching entry" ? bmse000114 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 bmse000114 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000114 _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 Shikimate "natural abundance" 1 $shikimic_acid ? Solute 100 ? ? mM ? Sigma "shikimic acid" s5375 bmse000114 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000114 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000114 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000114 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000114 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 bmse000114 _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 bmse000114 1 temperature 298 ? K bmse000114 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000114 _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" ? ? bmse000114 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000114 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000114 _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" ? ? bmse000114 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000114 2 Processing bmse000114 2 "Data analysis" bmse000114 2 "Peak picking" bmse000114 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000114 _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" ? ? bmse000114 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000114 3 "Peak picking" bmse000114 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000114 _Software.ID 4 _Software.Name Mestrec _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Mestrelab Research" ? ? bmse000114 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000114 4 processing bmse000114 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID bmse000114 _Software.ID 5 _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." ? ? bmse000114 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000114 5 "Peak picking" bmse000114 5 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000114 _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 bmse000114 _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 ? ? bmse000114 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000114 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000114 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000114 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000114 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000114 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/shikimic_acid/nmr/bmse000114/1H/* "Time-domain (raw spectral data)" ? bmse000114 1 1 standards/shikimic_acid/nmr/bmse000114/peak_lists/1H.list "Peak lists" ? bmse000114 1 1 standards/shikimic_acid/nmr/bmse000114/spectra_png/1H.png "Spectral image" ? bmse000114 1 2 standards/shikimic_acid/nmr/bmse000114/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000114 1 2 standards/shikimic_acid/nmr/bmse000114/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000114 1 3 standards/shikimic_acid/nmr/bmse000114/13C/* "Time-domain (raw spectral data)" ? bmse000114 1 3 standards/shikimic_acid/nmr/bmse000114/peak_lists/13C.list "Peak lists" ? bmse000114 1 3 standards/shikimic_acid/nmr/bmse000114/spectra_png/13C.png "Spectral image" ? bmse000114 1 4 standards/shikimic_acid/nmr/bmse000114/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000114 1 4 standards/shikimic_acid/nmr/bmse000114/peak_lists/DEPT_90.list "Peak lists" ? bmse000114 1 4 standards/shikimic_acid/nmr/bmse000114/spectra_png/DEPT_90.png "Spectral image" ? bmse000114 1 5 standards/shikimic_acid/nmr/bmse000114/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000114 1 5 standards/shikimic_acid/nmr/bmse000114/peak_lists/DEPT_135.list "Peak lists" ? bmse000114 1 5 standards/shikimic_acid/nmr/bmse000114/spectra_png/DEPT_135.png "Spectral image" ? bmse000114 1 6 standards/shikimic_acid/nmr/bmse000114/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000114 1 6 standards/shikimic_acid/nmr/bmse000114/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000114 1 6 standards/shikimic_acid/nmr/bmse000114/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000114 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 bmse000114 _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 ? ? ? bmse000114 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000114 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 bmse000114 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000114 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000114 1 3 "1D 13C" 1 $sample_1 bmse000114 1 4 "1D DEPT90" 1 $sample_1 bmse000114 1 5 "1D DEPT135" 1 $sample_1 bmse000114 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000114 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_4 ? ? bmse000114 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 13 133.22 0.01 ? 1 ? ? ? C1 ? bmse000114 1 2 1 1 1 C2 C 13 69.01 0.01 ? 1 ? ? ? C2 ? bmse000114 1 3 1 1 1 C4 C 13 74.76 0.01 ? 1 ? ? ? C4 ? bmse000114 1 4 1 1 1 C6 C 13 69.54 0.01 ? 1 ? ? ? C6 ? bmse000114 1 5 1 1 1 C7 C 13 138.72 0.01 ? 1 ? ? ? C7 ? bmse000114 1 6 1 1 1 C8 C 13 35.39 0.01 ? 1 ? ? ? C8 ? bmse000114 1 7 1 1 1 C9 C 13 178.09 0.01 ? 1 ? ? ? C9 ? bmse000114 1 8 1 1 1 H13 H 1 6.43 0.01 ? 1 ? ? ? H13 ? bmse000114 1 9 1 1 1 H14 H 1 4.385 0.005 ? 1 ? ? ? H14 ? bmse000114 1 10 1 1 1 H16 H 1 3.693 0.005 ? 1 ? ? ? H16 ? bmse000114 1 11 1 1 1 H18 H 1 3.973 0.005 ? 1 ? ? ? H18 ? bmse000114 1 12 1 1 1 H19 H 1 2.754 0.005 ? 1 ? ? ? H19 ? bmse000114 1 13 1 1 1 H20 H 1 2.184 0.005 ? 1 ? ? ? H20 ? bmse000114 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 bmse000114 _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 ? ? bmse000114 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 1 $software_2 ? ? bmse000114 1 2 $software_5 ? ? bmse000114 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? st bmse000114 1 2 ? ? bmse000114 1 3 ? ? bmse000114 1 4 ? ? bmse000114 1 5 ? ? bmse000114 1 6 ? ? bmse000114 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 1 ? height bmse000114 1 2 1 ? height bmse000114 1 3 1 ? height bmse000114 1 4 1 ? height bmse000114 1 5 1 ? height bmse000114 1 6 1 ? height bmse000114 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.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 6.425 ? ? bmse000114 1 2 1 4.385 ? t bmse000114 1 3 1 3.973 ? q bmse000114 1 4 1 3.694 ? dd bmse000114 1 5 1 2.753 ? dd bmse000114 1 6 1 2.182 ? dd bmse000114 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_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 ? ? 6.425 ? ? ? 1 1 1 H13 ? bmse000114 1 2 1 ? ? 4.385 ? ? ? 1 1 1 H14 ? bmse000114 1 3 1 ? ? 3.973 ? ? ? 1 1 1 H18 ? bmse000114 1 4 1 ? ? 3.694 ? ? ? 1 1 1 H16 ? bmse000114 1 5 1 ? ? 2.753 ? ? ? 1 1 1 H19 ? bmse000114 1 5 1 ? ? 2.753 ? ? ? 1 1 1 H20 ? bmse000114 1 6 1 ? ? 2.182 ? ? ? 1 1 1 H19 ? bmse000114 1 6 1 ? ? 2.182 ? ? ? 1 1 1 H20 ? bmse000114 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 ? ? bmse000114 1 2 ? ? bmse000114 1 3 ? ? bmse000114 1 4 ? ? bmse000114 1 5 ? ? bmse000114 1 6 ? ? bmse000114 1 7 ? ? bmse000114 1 8 ? ? bmse000114 1 9 ? ? bmse000114 1 10 ? ? bmse000114 1 11 ? ? bmse000114 1 12 ? ? bmse000114 1 13 ? ? bmse000114 1 14 ? ? bmse000114 1 15 ? ? bmse000114 1 16 ? ? bmse000114 1 17 ? ? bmse000114 1 18 ? ? bmse000114 1 19 ? ? bmse000114 1 20 ? ? bmse000114 1 21 ? ? bmse000114 1 22 ? ? bmse000114 1 23 ? ? bmse000114 1 24 ? ? bmse000114 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 1.881 ? Height bmse000114 1 2 1.987 ? Height bmse000114 1 3 1.975 ? Height bmse000114 1 4 1.287 ? Height bmse000114 1 5 2.433 ? Height bmse000114 1 6 1.385 ? Height bmse000114 1 7 0.707 ? Height bmse000114 1 8 0.945 ? Height bmse000114 1 9 1.250 ? Height bmse000114 1 10 1.337 ? Height bmse000114 1 11 1.099 ? Height bmse000114 1 12 0.886 ? Height bmse000114 1 13 1.959 ? Height bmse000114 1 14 1.969 ? Height bmse000114 1 15 1.717 ? Height bmse000114 1 16 1.665 ? Height bmse000114 1 17 1.052 ? Height bmse000114 1 18 1.063 ? Height bmse000114 1 19 1.261 ? Height bmse000114 1 20 1.216 ? Height bmse000114 1 21 0.900 ? Height bmse000114 1 22 0.907 ? Height bmse000114 1 23 0.785 ? Height bmse000114 1 24 0.767 ? Height bmse000114 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 6.431 ? bmse000114 1 2 1 6.426 ? bmse000114 1 3 1 6.421 ? bmse000114 1 4 1 4.396 ? bmse000114 1 5 1 4.386 ? bmse000114 1 6 1 4.375 ? bmse000114 1 7 1 4.001 ? bmse000114 1 8 1 3.987 ? bmse000114 1 9 1 3.981 ? bmse000114 1 10 1 3.965 ? bmse000114 1 11 1 3.959 ? bmse000114 1 12 1 3.945 ? bmse000114 1 13 1 3.710 ? bmse000114 1 14 1 3.699 ? bmse000114 1 15 1 3.687 ? bmse000114 1 16 1 3.677 ? bmse000114 1 17 1 2.783 ? bmse000114 1 18 1 2.769 ? bmse000114 1 19 1 2.738 ? bmse000114 1 20 1 2.724 ? bmse000114 1 21 1 2.215 ? bmse000114 1 22 1 2.196 ? bmse000114 1 23 1 2.171 ? bmse000114 1 24 1 2.151 ? bmse000114 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 bmse000114 _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 ? ? bmse000114 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_2 ? ? bmse000114 2 2 $software_5 ? ? bmse000114 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000114 2 2 ? ? bmse000114 2 3 ? ? bmse000114 2 4 ? ? bmse000114 2 5 ? ? bmse000114 2 6 ? ? bmse000114 2 7 ? ? bmse000114 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 1 ? height bmse000114 2 2 1 ? height bmse000114 2 3 1 ? height bmse000114 2 4 1 ? height bmse000114 2 5 1 ? height bmse000114 2 6 1 ? height bmse000114 2 7 1 ? height bmse000114 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.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 178.09 ? ? bmse000114 2 2 1 138.72 ? ? bmse000114 2 3 1 133.22 ? ? bmse000114 2 4 1 74.76 ? ? bmse000114 2 5 1 69.54 ? ? bmse000114 2 6 1 69.01 ? ? bmse000114 2 7 1 35.39 ? ? bmse000114 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_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 ? ? 178.09 ? ? ? 1 1 1 C9 ? bmse000114 2 2 1 ? ? 138.72 ? ? ? 1 1 1 C7 ? bmse000114 2 3 1 ? ? 133.22 ? ? ? 1 1 1 C1 ? bmse000114 2 4 1 ? ? 74.76 ? ? ? 1 1 1 C4 ? bmse000114 2 5 1 ? ? 69.54 ? ? ? 1 1 1 C6 ? bmse000114 2 6 1 ? ? 69.01 ? ? ? 1 1 1 C2 ? bmse000114 2 7 1 ? ? 35.39 ? ? ? 1 1 1 C8 ? bmse000114 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 ? ? bmse000114 2 2 ? ? bmse000114 2 3 ? ? bmse000114 2 4 ? ? bmse000114 2 5 ? ? bmse000114 2 6 ? ? bmse000114 2 7 ? ? bmse000114 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 16.234 ? Height bmse000114 2 2 28.546 ? Height bmse000114 2 3 94.738 ? Height bmse000114 2 4 102.796 ? Height bmse000114 2 5 88.063 ? Height bmse000114 2 6 101.842 ? Height bmse000114 2 7 70.292 ? Height bmse000114 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 1 178.087 ? bmse000114 2 2 1 138.723 ? bmse000114 2 3 1 133.214 ? bmse000114 2 4 1 74.761 ? bmse000114 2 5 1 69.538 ? bmse000114 2 6 1 69.010 ? bmse000114 2 7 1 35.384 ? bmse000114 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 bmse000114 _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" ? 17123.2876712329 ? ? bmse000114 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 ? ? bmse000114 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000114 3 2 ? ? bmse000114 3 3 ? ? bmse000114 3 4 ? ? bmse000114 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.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 133.204 ? s bmse000114 3 2 1 74.747 ? ? bmse000114 3 3 1 69.522 ? ? bmse000114 3 4 1 68.987 ? ? bmse000114 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_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 ? ? 133.204 ? ? ? 1 1 1 C1 ? bmse000114 3 2 1 ? ? 74.747 ? ? ? 1 1 1 C4 ? bmse000114 3 3 1 ? ? 69.522 ? ? ? 1 1 1 C6 ? bmse000114 3 4 1 ? ? 68.987 ? ? ? 1 1 1 C2 ? bmse000114 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 bmse000114 _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" ? 17123.2876712329 ? ? bmse000114 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 ? ? bmse000114 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000114 4 2 ? ? bmse000114 4 3 ? ? bmse000114 4 4 ? ? bmse000114 4 5 ? ? bmse000114 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 1 133.204 ? positive ? s bmse000114 4 2 1 74.747 ? positive ? ? bmse000114 4 3 1 69.522 ? positive ? ? bmse000114 4 4 1 68.987 ? positive ? ? bmse000114 4 5 1 35.368 ? negative ? ? bmse000114 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_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 ? ? 133.204 ? ? ? 1 1 1 C1 ? bmse000114 4 2 1 ? ? 74.747 ? ? ? 1 1 1 C4 ? bmse000114 4 3 1 ? ? 69.522 ? ? ? 1 1 1 C6 ? bmse000114 4 4 1 ? ? 68.987 ? ? ? 1 1 1 C2 ? bmse000114 4 5 1 ? ? 35.368 ? ? ? 1 1 1 C8 ? bmse000114 4 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 bmse000114 _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 ? ? bmse000114 5 2 C 13 "Full C" ? 12172.8545343883 ? ? bmse000114 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 ? ? bmse000114 5 3 $software_3 ? ? bmse000114 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? "1 bond" bmse000114 5 2 ? ? bmse000114 5 3 ? ? bmse000114 5 4 ? ? bmse000114 5 5 ? ? bmse000114 5 6 ? ? bmse000114 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 6.43 ? ? bmse000114 5 1 2 133.105 ? ? bmse000114 5 2 1 3.696 ? ? bmse000114 5 2 2 74.633 ? ? bmse000114 5 3 1 3.976 ? ? bmse000114 5 3 2 69.419 ? ? bmse000114 5 4 1 4.39 ? ? bmse000114 5 4 2 68.877 ? ? bmse000114 5 5 1 2.759 ? ? bmse000114 5 5 2 35.266 ? ? bmse000114 5 6 1 2.187 ? ? bmse000114 5 6 2 35.282 ? ? bmse000114 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_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 ? ? 6.43 ? ? ? 1 1 1 H13 ? bmse000114 5 1 2 ? ? 133.105 ? ? ? 1 1 1 C1 ? bmse000114 5 2 1 ? ? 3.696 ? ? ? 1 1 1 H16 ? bmse000114 5 2 2 ? ? 74.633 ? ? ? 1 1 1 C4 ? bmse000114 5 3 1 ? ? 3.976 ? ? ? 1 1 1 H18 ? bmse000114 5 3 2 ? ? 69.419 ? ? ? 1 1 1 C6 ? bmse000114 5 4 1 ? ? 4.39 ? ? ? 1 1 1 H14 ? bmse000114 5 4 2 ? ? 68.877 ? ? ? 1 1 1 C2 ? bmse000114 5 5 1 ? ? 2.759 ? ? ? 1 1 1 H19 ? bmse000114 5 5 1 ? ? 2.759 ? ? ? 1 1 1 H20 ? bmse000114 5 5 2 ? ? 35.266 ? ? ? 1 1 1 C8 ? bmse000114 5 6 1 ? ? 2.187 ? ? ? 1 1 1 H19 ? bmse000114 5 6 1 ? ? 2.187 ? ? ? 1 1 1 H20 ? bmse000114 5 6 2 ? ? 35.282 ? ? ? 1 1 1 C8 ? bmse000114 5 stop_ save_