data_bmse000838 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000838 _Entry.Title N_3_Indolylacety_DL_aspartic_acid _Entry.Version_type update _Entry.Submission_date 2011-10-28 _Entry.Accession_date 2011-10-28 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-10-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name N_3_Indolylacety_DL_aspartic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? ? bmse000838 2 Mark Anderson ? E. ? bmse000838 3 John Markley ? L. ? bmse000838 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse000838 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000838 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000838 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 20 bmse000838 "1H chemical shifts" 10 bmse000838 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-10-28 2011-10-28 original BMRB "Original spectra from MMC" bmse000838 2 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000838 3 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse000838 4 2012-01-19 2012-01-19 update BMRB "removed existing spectral peaks" bmse000838 5 2012-01-19 2012-01-19 update BMRB "Updating or adding transitions and assignments - again" bmse000838 6 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000838 7 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 126596878 to database loop" bmse000838 8 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000838 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000838 _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. ? bmse000838 1 2 T. Barrett T. ? ? bmse000838 1 3 D. Benson D. A. ? bmse000838 1 4 S. Bryant S. H. ? bmse000838 1 5 K. Canese K. ? ? bmse000838 1 6 V. Chetvenin V. ? ? bmse000838 1 7 D. Church D. M. ? bmse000838 1 8 M. DiCuccio M. ? ? bmse000838 1 9 R. Edgar R. ? ? bmse000838 1 10 S. Federhen S. ? ? bmse000838 1 11 L. Geer L. Y. ? bmse000838 1 12 W. Helmberg W. ? ? bmse000838 1 13 Y. Kapustin Y. ? ? bmse000838 1 14 D. Kenton D. L. ? bmse000838 1 15 O. Khovayko O. ? ? bmse000838 1 16 D. Lipman D. J. ? bmse000838 1 17 T. Madden T. L. ? bmse000838 1 18 D. Maglott D. R. ? bmse000838 1 19 J. Ostell J. ? ? bmse000838 1 20 K. Pruitt K. D. ? bmse000838 1 21 G. Schuler G. D. ? bmse000838 1 22 L. Schriml L. M. ? bmse000838 1 23 E. Sequeira E. ? ? bmse000838 1 24 S. Sherry S. T. ? bmse000838 1 25 K. Sirotkin K. ? ? bmse000838 1 26 A. Souvorov A. ? ? bmse000838 1 27 G. Starchenko G. ? ? bmse000838 1 28 T. Suzek T. O. ? bmse000838 1 29 R. Tatusov R. ? ? bmse000838 1 30 T. Tatusova T. A. ? bmse000838 1 31 L. Bagner L. ? ? bmse000838 1 32 E. Yaschenko E. ? ? bmse000838 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000838 _Assembly.ID 1 _Assembly.Name 'N-(3-Indolylacetyl)-DL-aspartic 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 "N-(3-Indolylacetyl)-DL-aspartic acid" 1 $N-3-Indolylacetyl-DL-aspartic-acid yes native no no ? ? ? bmse000838 1 stop_ save_ save_N-3-Indolylacetyl-DL-aspartic-acid _Entity.Sf_category entity _Entity.Sf_framecode N-3-Indolylacetyl-DL-aspartic-acid _Entity.Entry_ID bmse000838 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'N-(3-Indolylacetyl)-DL-aspartic 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 bmse000838 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 bmse000838 _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 $N-3-Indolylacetyl-DL-aspartic-acid . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000838 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 bmse000838 _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 $N-3-Indolylacetyl-DL-aspartic-acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000838 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000838 _Chem_comp.ID 1 _Chem_comp.Name 'N-(3-Indolylacetyl)-DL-aspartic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000838 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) ; _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 yes _Chem_comp.Formula 'C14 H14 N2 O5' _Chem_comp.Formula_weight 290.27136 _Chem_comp.Formula_mono_iso_wt_nat 290.0902715703 _Chem_comp.Formula_mono_iso_wt_13C 304.1372392995 _Chem_comp.Formula_mono_iso_wt_15N 292.0843413567 _Chem_comp.Formula_mono_iso_wt_13C_15N 306.1313090859 _Chem_comp.Image_file_name standards/N_3_Indolylacety_DL_aspartic_acid/lit/4656408.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/N_3_Indolylacety_DL_aspartic_acid/lit/4656408.mol _Chem_comp.Struct_file_format MDL _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 "N-(3-Indolylacetyl)-DL-aspartic acid" synonym bmse000838 1 "Aspartic acid, N-(3-indolylacetyl)-" synonym bmse000838 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 "2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid" PUBCHEM_IUPAC_NAME bmse000838 1 "2-[[2-(1H-indol-3-yl)acetyl]amino]succinic acid" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000838 1 "2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse000838 1 "2-[[2-(1H-indol-3-yl)-1-oxoethyl]amino]butanedioic acid" PUBCHEM_IUPAC_CAS_NAME bmse000838 1 "2-[2-(1H-indol-3-yl)ethanoylamino]butanedioic acid" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000838 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O bmse000838 1 isomeric C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O bmse000838 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 O1 O ? ? ? ? 6.6353 -0.5179 bmse000838 1 O2 O ? ? ? ? 8.5458 2.5398 bmse000838 1 O3 O ? ? ? ? 6.8994 3.0779 bmse000838 1 O4 O ? ? ? ? 9.5708 0.1007 bmse000838 1 O5 O ? ? ? ? 9.2136 1.7955 bmse000838 1 N6 N ? ? ? ? 6.2781 1.1769 bmse000838 1 N7 N ? ? ? ? 4.6783 -2.5398 bmse000838 1 C8 C ? ? ? ? 4.6783 -0.9304 bmse000838 1 C9 C ? ? ? ? 3.7320 -1.2351 bmse000838 1 C10 C ? ? ? ? 4.9889 0.0201 bmse000838 1 C11 C ? ? ? ? 7.2566 1.3831 bmse000838 1 C12 C ? ? ? ? 3.7320 -2.2351 bmse000838 1 C13 C ? ? ? ? 5.2619 -1.7351 bmse000838 1 C14 C ? ? ? ? 5.9674 0.2264 bmse000838 1 C15 C ? ? ? ? 7.9244 0.6388 bmse000838 1 C16 C ? ? ? ? 2.8660 -0.7351 bmse000838 1 C17 C ? ? ? ? 2.8660 -2.7351 bmse000838 1 C18 C ? ? ? ? 2.0000 -1.2351 bmse000838 1 C19 C ? ? ? ? 7.5673 2.3336 bmse000838 1 C20 C ? ? ? ? 2.0000 -2.2351 bmse000838 1 C21 C ? ? ? ? 8.9030 0.8450 bmse000838 1 H22 H ? ? ? ? 4.9684 0.6398 bmse000838 1 H23 H ? ? ? ? 4.3751 0.1075 bmse000838 1 H24 H ? ? ? ? 7.0640 0.7938 bmse000838 1 H25 H ? ? ? ? 5.8819 -1.7351 bmse000838 1 H26 H ? ? ? ? 5.8640 1.6384 bmse000838 1 H27 H ? ? ? ? 4.8709 -3.1292 bmse000838 1 H28 H ? ? ? ? 7.3981 0.3112 bmse000838 1 H29 H ? ? ? ? 8.1557 0.0635 bmse000838 1 H30 H ? ? ? ? 2.8660 -0.1151 bmse000838 1 H31 H ? ? ? ? 2.8660 -3.3551 bmse000838 1 H32 H ? ? ? ? 1.4631 -0.9251 bmse000838 1 H33 H ? ? ? ? 1.4631 -2.5451 bmse000838 1 H34 H ? ? ? ? 8.7384 3.1292 bmse000838 1 H35 H ? ? ? ? 10.1775 0.2286 bmse000838 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse000838 1 O2 O2 ? bmse000838 1 O3 O3 ? bmse000838 1 O4 O4 ? bmse000838 1 O5 O5 ? bmse000838 1 N6 N6 ? bmse000838 1 N7 N7 ? bmse000838 1 C8 C8 ? bmse000838 1 C9 C9 ? bmse000838 1 C10 C10 ? bmse000838 1 C11 C11 ? bmse000838 1 C12 C12 ? bmse000838 1 C13 C13 ? bmse000838 1 C14 C14 ? bmse000838 1 C15 C15 ? bmse000838 1 C16 C16 ? bmse000838 1 C17 C17 ? bmse000838 1 C18 C18 ? bmse000838 1 C19 C19 ? bmse000838 1 C20 C20 ? bmse000838 1 C21 C21 ? bmse000838 1 H22 H22 ? bmse000838 1 H23 H23 ? bmse000838 1 H24 H24 ? bmse000838 1 H25 H25 ? bmse000838 1 H26 H26 ? bmse000838 1 H27 H27 ? bmse000838 1 H28 H28 ? bmse000838 1 H29 H29 ? bmse000838 1 H30 H30 ? bmse000838 1 H31 H31 ? bmse000838 1 H32 H32 ? bmse000838 1 H33 H33 ? bmse000838 1 H34 H34 ? bmse000838 1 H35 H35 ? bmse000838 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB O1 C14 ? bmse000838 1 2 covalent SING O2 C19 ? bmse000838 1 3 covalent SING O2 H34 ? bmse000838 1 4 covalent DOUB O3 C19 ? bmse000838 1 5 covalent SING O4 C21 ? bmse000838 1 6 covalent SING O4 H35 ? bmse000838 1 7 covalent DOUB O5 C21 ? bmse000838 1 8 covalent SING N6 C11 ? bmse000838 1 9 covalent SING N6 C14 ? bmse000838 1 10 covalent SING N6 H26 ? bmse000838 1 11 covalent SING N7 C12 ? bmse000838 1 12 covalent SING N7 C13 ? bmse000838 1 13 covalent SING N7 H27 ? bmse000838 1 14 covalent SING C8 C9 ? bmse000838 1 15 covalent SING C8 C10 ? bmse000838 1 16 covalent DOUB C8 C13 ? bmse000838 1 17 covalent SING C9 C12 ? bmse000838 1 18 covalent DOUB C9 C16 ? bmse000838 1 19 covalent SING C10 C14 ? bmse000838 1 20 covalent SING C10 H22 ? bmse000838 1 21 covalent SING C10 H23 ? bmse000838 1 22 covalent SING C11 C15 ? bmse000838 1 23 covalent SING C11 C19 ? bmse000838 1 24 covalent SING C11 H24 ? bmse000838 1 25 covalent DOUB C12 C17 ? bmse000838 1 26 covalent SING C13 H25 ? bmse000838 1 27 covalent SING C15 C21 ? bmse000838 1 28 covalent SING C15 H28 ? bmse000838 1 29 covalent SING C15 H29 ? bmse000838 1 30 covalent SING C16 C18 ? bmse000838 1 31 covalent SING C16 H30 ? bmse000838 1 32 covalent SING C17 C20 ? bmse000838 1 33 covalent SING C17 H31 ? bmse000838 1 34 covalent DOUB C18 C20 ? bmse000838 1 35 covalent SING C18 H32 ? bmse000838 1 36 covalent SING C20 H33 ? bmse000838 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 126596878 sid ? "N-(3-Indolylacetyl)-DL-aspartic acid" ? "matching entry" ? bmse000838 1 yes PubChem 4656408 cid ? "N-(3-Indolylacetyl)-DL-aspartic acid" ? "matching entry" ? bmse000838 1 yes CAS 32449-99-3 ? ? "N-(3-Indolylacetyl)-DL-aspartic acid" ? "matching entry" ? bmse000838 1 yes PubChem 24861361 sid ? "N-(3-Indolylacetyl)-DL-aspartic acid" ? "matching entry" ? bmse000838 1 yes MMCD cq_10439 ? ? "N-(3-Indolylacetyl)-DL-aspartic acid" ? "matching entry" ? bmse000838 1 yes "MDL number" MFCD00050396 ? ? "N-(3-Indolylacetyl)-DL-aspartic acid" ? "matching entry" ? bmse000838 1 no PubChem 47997764 sid ? "N-(3-Indolylacetyl)-DL-aspartic acid" ? "matching entry" ? bmse000838 1 no PubChem 92298244 sid ? "N-(3-Indolylacetyl)-DL-aspartic acid" ? "matching entry" ? bmse000838 1 no Sigma-Aldrich 345938_ALDRICH ? ? "N-(3-Indolylacetyl)-DL-aspartic acid" ? "matching entry" ? bmse000838 1 no ChemBank Oprea1_750352 ? ? "N-(3-Indolylacetyl)-DL-aspartic acid" ? "matching entry" ? bmse000838 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 bmse000838 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000838 _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 "N-(3-Indolylacetyl)-DL-aspartic acid" "natural abundance" 1 $N-3-Indolylacetyl-DL-aspartic-acid ? Solute 100 ? ? mM ? Aldrich "N-(3-Indolylacetyl)-DL-aspartic acid" ? bmse000838 1 2 DMSO "100% deuterated" ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000838 1 3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse000838 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 bmse000838 _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 n/a ? pH bmse000838 1 temperature 298 ? K bmse000838 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000838 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000838 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000838 1 Processing bmse000838 1 "Data analysis" bmse000838 1 "Peak picking" bmse000838 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000838 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000838 _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_500 ? ? bmse000838 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000838 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000838 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000838 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000838 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000838 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000838 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000838 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/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/1H/ "Time-domain (raw spectral data)" ? bmse000838 1 1 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/1H/00.png "Spectral image" ? bmse000838 1 1 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/1H/01.png "Spectral image" ? bmse000838 1 1 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/1H/02.png "Spectral image" ? bmse000838 1 1 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/1H/03.png "Spectral image" ? bmse000838 1 2 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000838 1 2 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000838 1 2 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000838 1 2 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/HH_TOCSY/02.png "Spectral image" ? bmse000838 1 3 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/13C/ "Time-domain (raw spectral data)" ? bmse000838 1 3 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/13C/00.png "Spectral image" ? bmse000838 1 3 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/13C/01.png "Spectral image" ? bmse000838 1 3 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/13C/02.png "Spectral image" ? bmse000838 1 4 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000838 1 4 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000838 1 4 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000838 1 5 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000838 1 5 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000838 1 5 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000838 1 6 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000838 1 6 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000838 1 6 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000838 1 6 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/1H_13C_HSQC/02.png "Spectral image" ? bmse000838 1 7 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000838 1 7 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000838 1 7 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000838 1 7 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/1H_13C_HMBC/02.png "Spectral image" ? bmse000838 1 7 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/1H_13C_HMBC/03.png "Spectral image" ? bmse000838 1 8 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000838 1 8 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000838 1 8 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000838 1 8 standards/N_3_Indolylacety_DL_aspartic_acid/nmr/bmse000838/spectra_png/HH_COSY/02.png "Spectral image" ? bmse000838 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 bmse000838 _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 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000838 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000838 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 bmse000838 _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 bmse000838 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000838 1 3 "1D 13C" 1 $sample_1 bmse000838 1 4 "1D DEPT90" 1 $sample_1 bmse000838 1 5 "1D DEPT135" 1 $sample_1 bmse000838 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000838 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000838 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000838 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_1 ? ? bmse000838 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 C8 C 13 108.5 ? ? 1 ? ? ? C8 ? bmse000838 1 2 1 1 1 C9 C 13 127.1 ? ? 1 ? ? ? C9 ? bmse000838 1 3 1 1 1 C10 C 13 32.12 ? ? 1 ? ? ? C10 ? bmse000838 1 4 1 1 1 C11 C 13 48.52 ? ? 1 ? ? ? C11 ? bmse000838 1 5 1 1 1 C12 C 13 135.93 ? ? 1 ? ? ? C12 ? bmse000838 1 6 1 1 1 C13 C 13 123.6 ? ? 1 ? ? ? C13 ? bmse000838 1 7 1 1 1 C14 C 13 172.410 ? ? 4 ? ? ? C14 ? bmse000838 1 8 1 1 1 C14 C 13 171.653 ? ? 4 ? ? ? C14 ? bmse000838 1 9 1 1 1 C14 C 13 170.483 ? ? 4 ? ? ? C14 ? bmse000838 1 10 1 1 1 C15 C 13 35.92 ? ? 1 ? ? ? C15 ? bmse000838 1 11 1 1 1 C16 C 13 118.61 ? ? 1 ? ? ? C16 ? bmse000838 1 12 1 1 1 C17 C 13 111.11 ? ? 1 ? ? ? C17 ? bmse000838 1 13 1 1 1 C18 C 13 118.15 ? ? 1 ? ? ? C18 ? bmse000838 1 14 1 1 1 C19 C 13 172.410 ? ? 4 ? ? ? C19 ? bmse000838 1 15 1 1 1 C19 C 13 171.653 ? ? 4 ? ? ? C19 ? bmse000838 1 16 1 1 1 C19 C 13 170.483 ? ? 4 ? ? ? C19 ? bmse000838 1 17 1 1 1 C20 C 13 120.8 ? ? 1 ? ? ? C20 ? bmse000838 1 18 1 1 1 C21 C 13 172.410 ? ? 4 ? ? ? C21 ? bmse000838 1 19 1 1 1 C21 C 13 171.653 ? ? 4 ? ? ? C21 ? bmse000838 1 20 1 1 1 C21 C 13 170.483 ? ? 4 ? ? ? C21 ? bmse000838 1 21 1 1 1 H22 H 1 3.55 ? ? 1 ? ? ? H22 ? bmse000838 1 22 1 1 1 H23 H 1 3.55 ? ? 1 ? ? ? H23 ? bmse000838 1 23 1 1 1 H24 H 1 4.55 ? ? 1 ? ? ? H24 ? bmse000838 1 24 1 1 1 H25 H 1 7.18 ? ? 1 ? ? ? H25 ? bmse000838 1 25 1 1 1 H28 H 1 2.65 ? ? 1 ? ? ? H28 ? bmse000838 1 26 1 1 1 H29 H 1 2.65 ? ? 1 ? ? ? H29 ? bmse000838 1 27 1 1 1 H30 H 1 7.53 ? ? 1 ? ? ? H30 ? bmse000838 1 28 1 1 1 H31 H 1 7.33 ? ? 1 ? ? ? H31 ? bmse000838 1 29 1 1 1 H32 H 1 6.96 ? ? 1 ? ? ? H32 ? bmse000838 1 30 1 1 1 H33 H 1 7.06 ? ? 1 ? ? ? H33 ? bmse000838 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 7 bmse000838 1 1 14 bmse000838 1 1 18 bmse000838 1 2 8 bmse000838 1 2 15 bmse000838 1 2 19 bmse000838 1 3 9 bmse000838 1 3 16 bmse000838 1 3 20 bmse000838 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 bmse000838 _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" ? 8012.82051282051 ? ? bmse000838 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_1 ? ? bmse000838 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000838 1 2 ? ? bmse000838 1 3 ? ? bmse000838 1 4 ? ? bmse000838 1 5 ? ? bmse000838 1 6 ? ? bmse000838 1 7 ? ? bmse000838 1 8 ? ? bmse000838 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 0.5 integration bmse000838 1 2 1 0.5 integration bmse000838 1 3 1 0.5 integration bmse000838 1 4 1 0.5 integration bmse000838 1 5 1 0.5 integration bmse000838 1 6 1 0.5 integration bmse000838 1 7 2 0.5 integration bmse000838 1 8 2 0.5 integration bmse000838 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 7.53 ? ? ? d bmse000838 1 2 1 7.33 ? ? ? d bmse000838 1 3 1 7.18 ? ? ? d bmse000838 1 4 1 7.06 ? ? ? t bmse000838 1 5 1 6.96 ? ? ? t bmse000838 1 6 1 4.55 ? ? ? q bmse000838 1 7 1 3.55 ? ? ? s bmse000838 1 8 1 2.65 ? ? ? m bmse000838 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 ? ? 7.53 ? ? ? 1 1 1 1 H30 ? bmse000838 1 2 1 ? ? 7.33 ? ? ? 1 1 1 1 H31 ? bmse000838 1 3 1 ? ? 7.18 ? ? ? 1 1 1 1 H25 ? bmse000838 1 4 1 ? ? 7.06 ? ? ? 1 1 1 1 H33 ? bmse000838 1 5 1 ? ? 6.96 ? ? ? 1 1 1 1 H32 ? bmse000838 1 6 1 ? ? 4.55 ? ? ? 1 1 1 1 H24 ? bmse000838 1 7 1 ? ? 3.55 ? ? ? 1 1 1 1 H22 ? bmse000838 1 7 1 ? ? 3.55 ? ? ? 1 1 1 1 H23 ? bmse000838 1 8 1 ? ? 2.65 ? ? ? 1 1 1 1 H28 ? bmse000838 1 8 1 ? ? 2.65 ? ? ? 1 1 1 1 H29 ? bmse000838 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 ? ? bmse000838 1 2 ? ? bmse000838 1 3 ? ? bmse000838 1 4 ? ? bmse000838 1 5 ? ? bmse000838 1 6 ? ? bmse000838 1 7 ? ? bmse000838 1 8 ? ? bmse000838 1 9 ? ? bmse000838 1 10 ? ? bmse000838 1 11 ? ? bmse000838 1 12 ? ? bmse000838 1 13 ? ? bmse000838 1 14 ? ? bmse000838 1 15 ? ? bmse000838 1 16 ? ? bmse000838 1 17 ? ? bmse000838 1 18 ? ? bmse000838 1 19 ? ? bmse000838 1 20 ? ? bmse000838 1 21 ? ? bmse000838 1 22 ? ? bmse000838 1 23 ? ? bmse000838 1 24 ? ? bmse000838 1 25 ? ? bmse000838 1 26 ? ? bmse000838 1 27 ? ? bmse000838 1 28 ? ? bmse000838 1 29 ? ? bmse000838 1 30 ? ? bmse000838 1 31 ? ? bmse000838 1 32 ? ? bmse000838 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 11822488 ? Height bmse000838 1 2 58632812 ? Height bmse000838 1 3 70731456 ? Height bmse000838 1 4 72761160 ? Height bmse000838 1 5 72783632 ? Height bmse000838 1 6 79665704 ? Height bmse000838 1 7 82576696 ? Height bmse000838 1 8 97523384 ? Height bmse000838 1 9 99389064 ? Height bmse000838 1 10 97641608 ? Height bmse000838 1 11 40559720 ? Height bmse000838 1 12 41644392 ? Height bmse000838 1 13 82742000 ? Height bmse000838 1 14 48609448 ? Height bmse000838 1 15 45341264 ? Height bmse000838 1 16 55910432 ? Height bmse000838 1 17 87819472 ? Height bmse000838 1 18 44071660 ? Height bmse000838 1 19 16175551 ? Height bmse000838 1 20 32409908 ? Height bmse000838 1 21 31688782 ? Height bmse000838 1 22 16605414 ? Height bmse000838 1 23 316238016 ? Height bmse000838 1 24 20410466 ? Height bmse000838 1 25 39766120 ? Height bmse000838 1 26 38712980 ? Height bmse000838 1 27 74435408 ? Height bmse000838 1 28 65813636 ? Height bmse000838 1 29 68951728 ? Height bmse000838 1 30 70489280 ? Height bmse000838 1 31 42173616 ? Height bmse000838 1 32 40581848 ? Height bmse000838 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 12.567 ? bmse000838 1 2 1 10.867 ? bmse000838 1 3 1 8.314 ? bmse000838 1 4 1 8.299 ? bmse000838 1 5 1 7.535 ? bmse000838 1 6 1 7.519 ? bmse000838 1 7 1 7.337 ? bmse000838 1 8 1 7.322 ? bmse000838 1 9 1 7.184 ? bmse000838 1 10 1 7.181 ? bmse000838 1 11 1 7.074 ? bmse000838 1 12 1 7.072 ? bmse000838 1 13 1 7.059 ? bmse000838 1 14 1 7.044 ? bmse000838 1 15 1 7.042 ? bmse000838 1 16 1 6.969 ? bmse000838 1 17 1 6.954 ? bmse000838 1 18 1 6.940 ? bmse000838 1 19 1 4.569 ? bmse000838 1 20 1 4.556 ? bmse000838 1 21 1 4.542 ? bmse000838 1 22 1 4.527 ? bmse000838 1 23 1 3.552 ? bmse000838 1 24 1 3.390 ? bmse000838 1 25 1 2.717 ? bmse000838 1 26 1 2.705 ? bmse000838 1 27 1 2.684 ? bmse000838 1 28 1 2.673 ? bmse000838 1 29 1 2.617 ? bmse000838 1 30 1 2.604 ? bmse000838 1 31 1 2.584 ? bmse000838 1 32 1 2.571 ? bmse000838 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 bmse000838 _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" ? 29761.9047619048 ? ? bmse000838 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000838 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000838 2 2 ? ? bmse000838 2 3 ? ? bmse000838 2 4 ? ? bmse000838 2 5 ? ? bmse000838 2 6 ? ? bmse000838 2 7 ? ? bmse000838 2 8 ? ? bmse000838 2 9 ? ? bmse000838 2 10 ? ? bmse000838 2 11 ? ? bmse000838 2 12 ? ? bmse000838 2 13 ? ? bmse000838 2 14 ? ? bmse000838 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 1 172.41 ? ? ? ? bmse000838 2 2 1 171.65 ? ? ? ? bmse000838 2 3 1 170.48 ? ? ? ? bmse000838 2 4 1 135.93 ? ? ? ? bmse000838 2 5 1 127.1 ? ? ? ? bmse000838 2 6 1 123.6 ? ? ? ? bmse000838 2 7 1 120.8 ? ? ? ? bmse000838 2 8 1 118.61 ? ? ? ? bmse000838 2 9 1 118.15 ? ? ? ? bmse000838 2 10 1 111.11 ? ? ? ? bmse000838 2 11 1 108.5 ? ? ? ? bmse000838 2 12 1 48.52 ? ? ? ? bmse000838 2 13 1 35.92 ? ? ? ? bmse000838 2 14 1 32.12 ? ? ? ? bmse000838 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 1 ? ? 172.41 ? ? ? 1 1 1 1 C14 ? bmse000838 2 1 1 ? ? 172.41 ? ? ? 1 1 1 1 C19 ? bmse000838 2 1 1 ? ? 172.41 ? ? ? 1 1 1 1 C21 ? bmse000838 2 2 1 ? ? 171.65 ? ? ? 1 1 1 1 C14 ? bmse000838 2 2 1 ? ? 171.65 ? ? ? 1 1 1 1 C19 ? bmse000838 2 2 1 ? ? 171.65 ? ? ? 1 1 1 1 C21 ? bmse000838 2 3 1 ? ? 170.48 ? ? ? 1 1 1 1 C14 ? bmse000838 2 3 1 ? ? 170.48 ? ? ? 1 1 1 1 C19 ? bmse000838 2 3 1 ? ? 170.48 ? ? ? 1 1 1 1 C21 ? bmse000838 2 4 1 ? ? 135.93 ? ? ? 1 1 1 1 C12 ? bmse000838 2 5 1 ? ? 127.1 ? ? ? 1 1 1 1 C9 ? bmse000838 2 6 1 ? ? 123.6 ? ? ? 1 1 1 1 C13 ? bmse000838 2 7 1 ? ? 120.8 ? ? ? 1 1 1 1 C20 ? bmse000838 2 8 1 ? ? 118.61 ? ? ? 1 1 1 1 C16 ? bmse000838 2 9 1 ? ? 118.15 ? ? ? 1 1 1 1 C18 ? bmse000838 2 10 1 ? ? 111.11 ? ? ? 1 1 1 1 C17 ? bmse000838 2 11 1 ? ? 108.5 ? ? ? 1 1 1 1 C8 ? bmse000838 2 12 1 ? ? 48.52 ? ? ? 1 1 1 1 C11 ? bmse000838 2 13 1 ? ? 35.92 ? ? ? 1 1 1 1 C15 ? bmse000838 2 14 1 ? ? 32.12 ? ? ? 1 1 1 1 C10 ? bmse000838 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 ? ? bmse000838 2 2 ? ? bmse000838 2 3 ? ? bmse000838 2 4 ? ? bmse000838 2 5 ? ? bmse000838 2 6 ? ? bmse000838 2 7 ? ? bmse000838 2 8 ? ? bmse000838 2 9 ? ? bmse000838 2 10 ? ? bmse000838 2 11 ? ? bmse000838 2 12 ? ? bmse000838 2 13 ? ? bmse000838 2 14 ? ? bmse000838 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 264288608 ? Height bmse000838 2 2 269166560 ? Height bmse000838 2 3 204079328 ? Height bmse000838 2 4 210802640 ? Height bmse000838 2 5 236089248 ? Height bmse000838 2 6 357957760 ? Height bmse000838 2 7 290977536 ? Height bmse000838 2 8 245377392 ? Height bmse000838 2 9 319623584 ? Height bmse000838 2 10 259163632 ? Height bmse000838 2 11 281412032 ? Height bmse000838 2 12 252554784 ? Height bmse000838 2 13 232658816 ? Height bmse000838 2 14 270921504 ? Height bmse000838 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 1 172.432 ? bmse000838 2 2 1 171.670 ? bmse000838 2 3 1 170.498 ? bmse000838 2 4 1 135.947 ? bmse000838 2 5 1 127.120 ? bmse000838 2 6 1 123.622 ? bmse000838 2 7 1 120.822 ? bmse000838 2 8 1 118.617 ? bmse000838 2 9 1 118.170 ? bmse000838 2 10 1 111.123 ? bmse000838 2 11 1 108.516 ? bmse000838 2 12 1 48.539 ? bmse000838 2 13 1 35.937 ? bmse000838 2 14 1 32.139 ? bmse000838 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 bmse000838 _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" ? 29761.9047619048 ? ? bmse000838 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 1 $software_1 ? ? bmse000838 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000838 3 2 ? ? bmse000838 3 3 ? ? bmse000838 3 4 ? ? bmse000838 3 5 ? ? bmse000838 3 6 ? ? bmse000838 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 1 123.6 ? ? ? ? bmse000838 3 2 1 120.8 ? ? ? ? bmse000838 3 3 1 118.61 ? ? ? ? bmse000838 3 4 1 118.15 ? ? ? ? bmse000838 3 5 1 111.11 ? ? ? ? bmse000838 3 6 1 48.52 ? ? ? ? bmse000838 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 1 ? ? 123.6 ? ? ? 1 1 1 1 C13 ? bmse000838 3 2 1 ? ? 120.8 ? ? ? 1 1 1 1 C20 ? bmse000838 3 3 1 ? ? 118.61 ? ? ? 1 1 1 1 C16 ? bmse000838 3 4 1 ? ? 118.15 ? ? ? 1 1 1 1 C18 ? bmse000838 3 5 1 ? ? 111.11 ? ? ? 1 1 1 1 C17 ? bmse000838 3 6 1 ? ? 48.52 ? ? ? 1 1 1 1 C11 ? bmse000838 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 bmse000838 _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" ? 20161.2903225806 ? ? bmse000838 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 1 $software_1 ? ? bmse000838 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000838 4 2 ? ? bmse000838 4 3 ? ? bmse000838 4 4 ? ? bmse000838 4 5 ? ? bmse000838 4 6 ? ? bmse000838 4 7 ? ? bmse000838 4 8 ? ? bmse000838 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 1 123.6 ? positive ? ? bmse000838 4 2 1 120.8 ? positive ? ? bmse000838 4 3 1 118.61 ? positive ? ? bmse000838 4 4 1 118.15 ? positive ? ? bmse000838 4 5 1 111.11 ? positive ? ? bmse000838 4 6 1 48.52 ? positive ? ? bmse000838 4 7 1 35.92 ? negative ? ? bmse000838 4 8 1 32.12 ? negative ? ? bmse000838 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 1 ? ? 123.6 ? ? ? 1 1 1 1 C13 ? bmse000838 4 2 1 ? ? 120.8 ? ? ? 1 1 1 1 C20 ? bmse000838 4 3 1 ? ? 118.61 ? ? ? 1 1 1 1 C16 ? bmse000838 4 4 1 ? ? 118.15 ? ? ? 1 1 1 1 C18 ? bmse000838 4 5 1 ? ? 111.11 ? ? ? 1 1 1 1 C17 ? bmse000838 4 6 1 ? ? 48.52 ? ? ? 1 1 1 1 C11 ? bmse000838 4 7 1 ? ? 35.92 ? ? ? 1 1 1 1 C15 ? bmse000838 4 8 1 ? ? 32.12 ? ? ? 1 1 1 1 C10 ? bmse000838 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 bmse000838 _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" ? 6666.66666666667 ? ? bmse000838 5 2 C 13 "Full C" ? 20819.9001010167 ? ? bmse000838 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 ? ? bmse000838 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000838 5 2 ? ? bmse000838 5 3 ? ? bmse000838 5 4 ? ? bmse000838 5 5 ? ? bmse000838 5 6 ? ? bmse000838 5 7 ? ? bmse000838 5 8 ? ? bmse000838 5 9 ? ? bmse000838 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 7.18 ? ? ? 1JCH bmse000838 5 1 2 123.67 ? ? ? 1JCH bmse000838 5 2 1 7.06 ? ? ? 1JCH bmse000838 5 2 2 120.63 ? ? ? 1JCH bmse000838 5 3 1 7.53 ? ? ? 1JCH bmse000838 5 3 2 118.56 ? ? ? 1JCH bmse000838 5 4 1 6.96 ? ? ? 1JCH bmse000838 5 4 2 118.07 ? ? ? 1JCH bmse000838 5 5 1 7.33 ? ? ? 1JCH bmse000838 5 5 2 111.14 ? ? ? 1JCH bmse000838 5 6 1 4.55 ? ? ? 1JCH bmse000838 5 6 2 48.44 ? ? ? 1JCH bmse000838 5 7 1 2.68 ? ? ? 1JCH bmse000838 5 7 2 35.88 ? ? ? 1JCH bmse000838 5 8 1 2.6 ? ? ? 1JCH bmse000838 5 8 2 35.83 ? ? ? 1JCH bmse000838 5 9 1 3.56 ? ? ? 1JCH bmse000838 5 9 2 32.03 ? ? ? 1JCH bmse000838 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 ? ? 7.18 ? ? ? 1 1 1 1 H25 ? bmse000838 5 1 2 ? ? 123.67 ? ? ? 1 1 1 1 C13 ? bmse000838 5 2 1 ? ? 7.06 ? ? ? 1 1 1 1 H33 ? bmse000838 5 2 2 ? ? 120.63 ? ? ? 1 1 1 1 C20 ? bmse000838 5 3 1 ? ? 7.53 ? ? ? 1 1 1 1 H30 ? bmse000838 5 3 2 ? ? 118.56 ? ? ? 1 1 1 1 C16 ? bmse000838 5 4 1 ? ? 6.96 ? ? ? 1 1 1 1 H32 ? bmse000838 5 4 2 ? ? 118.07 ? ? ? 1 1 1 1 C18 ? bmse000838 5 5 1 ? ? 7.33 ? ? ? 1 1 1 1 H31 ? bmse000838 5 5 2 ? ? 111.14 ? ? ? 1 1 1 1 C17 ? bmse000838 5 6 1 ? ? 4.55 ? ? ? 1 1 1 1 H24 ? bmse000838 5 6 2 ? ? 48.44 ? ? ? 1 1 1 1 C11 ? bmse000838 5 7 1 ? ? 2.68 ? ? ? 1 1 1 1 H28 ? bmse000838 5 7 1 ? ? 2.68 ? ? ? 1 1 1 1 H29 ? bmse000838 5 7 2 ? ? 35.88 ? ? ? 1 1 1 1 C15 ? bmse000838 5 8 1 ? ? 2.6 ? ? ? 1 1 1 1 H28 ? bmse000838 5 8 1 ? ? 2.6 ? ? ? 1 1 1 1 H29 ? bmse000838 5 8 2 ? ? 35.83 ? ? ? 1 1 1 1 C15 ? bmse000838 5 9 1 ? ? 3.56 ? ? ? 1 1 1 1 H22 ? bmse000838 5 9 1 ? ? 3.56 ? ? ? 1 1 1 1 H23 ? bmse000838 5 9 2 ? ? 32.03 ? ? ? 1 1 1 1 C10 ? bmse000838 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000838 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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" ? 6666.66666666667 ? ? bmse000838 6 2 C 13 "Full C" ? 27916.7751765283 ? ? bmse000838 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000838 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000838 6 2 ? ? bmse000838 6 3 ? ? bmse000838 6 4 ? ? bmse000838 6 5 ? ? bmse000838 6 6 ? ? bmse000838 6 7 ? ? bmse000838 6 8 ? ? bmse000838 6 9 ? ? bmse000838 6 10 ? ? bmse000838 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.18 ? ? ? LR bmse000838 6 1 2 135.8 ? ? ? LR bmse000838 6 2 1 7.18 ? ? ? LR bmse000838 6 2 2 126.98 ? ? ? LR bmse000838 6 3 1 7.18 ? ? ? LR bmse000838 6 3 2 108.38 ? ? ? LR bmse000838 6 4 1 4.55 ? ? ? LR bmse000838 6 4 2 35.8 ? ? ? LR bmse000838 6 5 1 7.18 ? ? ? LR bmse000838 6 5 2 31.99 ? ? ? LR bmse000838 6 6 1 3.55 ? ? ? LR bmse000838 6 6 2 108.52 ? ? ? LR bmse000838 6 7 1 3.55 ? ? ? LR bmse000838 6 7 2 123.44 ? ? ? LR bmse000838 6 8 1 3.55 ? ? ? LR bmse000838 6 8 2 126.96 ? ? ? LR bmse000838 6 9 1 6.96 ? ? ? LR bmse000838 6 9 2 127.15 ? ? ? LR bmse000838 6 10 1 7.06 ? ? ? LR bmse000838 6 10 2 135.82 ? ? ? LR bmse000838 6 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 ? ? 7.18 ? ? ? 1 1 1 1 H25 ? bmse000838 6 1 2 ? ? 135.8 ? ? ? 1 1 1 1 C12 ? bmse000838 6 2 1 ? ? 7.18 ? ? ? 1 1 1 1 H25 ? bmse000838 6 2 2 ? ? 126.98 ? ? ? 1 1 1 1 C9 ? bmse000838 6 3 1 ? ? 7.18 ? ? ? 1 1 1 1 H25 ? bmse000838 6 3 2 ? ? 108.38 ? ? ? 1 1 1 1 C8 ? bmse000838 6 4 1 ? ? 4.55 ? ? ? 1 1 1 1 H24 ? bmse000838 6 4 2 ? ? 35.8 ? ? ? 1 1 1 1 C15 ? bmse000838 6 5 1 ? ? 7.18 ? ? ? 1 1 1 1 H25 ? bmse000838 6 5 2 ? ? 31.99 ? ? ? 1 1 1 1 C10 ? bmse000838 6 6 1 ? ? 3.55 ? ? ? 1 1 1 1 H22 ? bmse000838 6 6 1 ? ? 3.55 ? ? ? 1 1 1 1 H23 ? bmse000838 6 6 2 ? ? 108.52 ? ? ? 1 1 1 1 C8 ? bmse000838 6 7 1 ? ? 3.55 ? ? ? 1 1 1 1 H22 ? bmse000838 6 7 1 ? ? 3.55 ? ? ? 1 1 1 1 H23 ? bmse000838 6 7 2 ? ? 123.44 ? ? ? 1 1 1 1 C13 ? bmse000838 6 8 1 ? ? 3.55 ? ? ? 1 1 1 1 H22 ? bmse000838 6 8 1 ? ? 3.55 ? ? ? 1 1 1 1 H23 ? bmse000838 6 8 2 ? ? 126.96 ? ? ? 1 1 1 1 C9 ? bmse000838 6 9 1 ? ? 6.96 ? ? ? 1 1 1 1 H32 ? bmse000838 6 9 2 ? ? 127.15 ? ? ? 1 1 1 1 C9 ? bmse000838 6 10 1 ? ? 7.06 ? ? ? 1 1 1 1 H33 ? bmse000838 6 10 2 ? ? 135.82 ? ? ? 1 1 1 1 C12 ? bmse000838 6 stop_ save_