data_bmse000687 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000687 _Entry.Title N_3_indolylacetyl_L_alanine _Entry.Version_type update _Entry.Submission_date 2010-01-20 _Entry.Accession_date 2010-01-20 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-01-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name N_3_indolylacetyl_L_alanine 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 Francisca Jofre ? ? bmse000687 2 Mark Anderson E. ? bmse000687 3 John Markley L. ? bmse000687 4 Ravi Rapolu ? ? bmse000687 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 bmse000687 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000687 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 13 bmse000687 "1H chemical shifts" 11 bmse000687 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-01-20 2010-01-20 original BMRB "Original spectra from MMC" bmse000687 2 2010-08-17 2010-08-17 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000687 3 2010-11-12 2010-11-12 update BMRB "Reset sweep widths to those found in parameter files" bmse000687 4 2010-11-12 2010-11-12 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000687 5 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000687 6 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000687 7 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000687 8 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000687 9 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000687 10 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000687 11 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse000687 12 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677825 to database loop" bmse000687 13 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000687 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000687 _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. ? bmse000687 1 2 T. Barrett T. ? ? bmse000687 1 3 D. Benson D. A. ? bmse000687 1 4 S. Bryant S. H. ? bmse000687 1 5 K. Canese K. ? ? bmse000687 1 6 V. Chetvenin V. ? ? bmse000687 1 7 D. Church D. M. ? bmse000687 1 8 M. DiCuccio M. ? ? bmse000687 1 9 R. Edgar R. ? ? bmse000687 1 10 S. Federhen S. ? ? bmse000687 1 11 L. Geer L. Y. ? bmse000687 1 12 W. Helmberg W. ? ? bmse000687 1 13 Y. Kapustin Y. ? ? bmse000687 1 14 D. Kenton D. L. ? bmse000687 1 15 O. Khovayko O. ? ? bmse000687 1 16 D. Lipman D. J. ? bmse000687 1 17 T. Madden T. L. ? bmse000687 1 18 D. Maglott D. R. ? bmse000687 1 19 J. Ostell J. ? ? bmse000687 1 20 K. Pruitt K. D. ? bmse000687 1 21 G. Schuler G. D. ? bmse000687 1 22 L. Schriml L. M. ? bmse000687 1 23 E. Sequeira E. ? ? bmse000687 1 24 S. Sherry S. T. ? bmse000687 1 25 K. Sirotkin K. ? ? bmse000687 1 26 A. Souvorov A. ? ? bmse000687 1 27 G. Starchenko G. ? ? bmse000687 1 28 T. Suzek T. O. ? bmse000687 1 29 R. Tatusov R. ? ? bmse000687 1 30 T. Tatusova T. A. ? bmse000687 1 31 L. Bagner L. ? ? bmse000687 1 32 E. Yaschenko E. ? ? bmse000687 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000687 _Assembly.ID 1 _Assembly.Name N-(3-indolylacetyl)-L-alanine _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)-L-alanine 1 $N-3-indolylacetyl-L-alanine yes native no no ? ? ? bmse000687 1 stop_ save_ save_N-3-indolylacetyl-L-alanine _Entity.Sf_category entity _Entity.Sf_framecode N-3-indolylacetyl-L-alanine _Entity.Entry_ID bmse000687 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name N-(3-indolylacetyl)-L-alanine _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 bmse000687 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 bmse000687 _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-L-alanine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000687 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 bmse000687 _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-L-alanine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000687 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000687 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name N-(3-indolylacetyl)-L-alanine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000687 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H14 N2 O3' _Chem_comp.Formula_weight 246.26186 _Chem_comp.Formula_mono_iso_wt_nat 246.1004423261 _Chem_comp.Formula_mono_iso_wt_13C 259.1440552175 _Chem_comp.Formula_mono_iso_wt_15N 248.0945121125 _Chem_comp.Formula_mono_iso_wt_13C_15N 261.1381250039 _Chem_comp.Image_file_name standards/N_3_indolylacetyl_L_alanine/lit/644225.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_indolylacetyl_L_alanine/lit/644225.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)-L-alanine synonym bmse000687 1 IAA-L-Ala synonym bmse000687 1 "L-Alanine, N-(1H-indol-3-ylacetyl)- (9CI)" synonym bmse000687 1 Indole-3-acetyl-L-alanine synonym bmse000687 1 "L-alanine, N-(1H-indol-3-ylacetyl)-" synonym bmse000687 1 "Alanine, N-indol-3-ylacetyl- (6CI) Indole-3-acetylalanine N-(3-Indolylacetyl)-L-alanine" synonym bmse000687 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 "(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoic acid" PUBCHEM_IUPAC_NAME bmse000687 1 "(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]propionic acid" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000687 1 "(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse000687 1 "(2S)-2-[[2-(1H-indol-3-yl)-1-oxoethyl]amino]propanoic acid" PUBCHEM_IUPAC_CAS_NAME bmse000687 1 "(2S)-2-[2-(1H-indol-3-yl)ethanoylamino]propanoic acid" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000687 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 bmse000687 1 isomeric C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 bmse000687 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 bmse000687 1 O2 O ? ? ? ? 8.5458 2.5398 bmse000687 1 O3 O ? ? ? ? 6.8994 3.0779 bmse000687 1 N4 N ? ? ? ? 4.6783 -2.5398 bmse000687 1 N5 N ? ? ? ? 6.2781 1.1769 bmse000687 1 C6 C ? ? ? ? 4.6783 -0.9304 bmse000687 1 C7 C ? ? ? ? 3.7321 -1.2351 bmse000687 1 C8 C ? ? ? ? 4.9889 0.0201 bmse000687 1 C9 C ? ? ? ? 3.7321 -2.2351 bmse000687 1 C10 C ? ? ? ? 5.2619 -1.7351 bmse000687 1 C11 C ? ? ? ? 5.9674 0.2264 bmse000687 1 C12 C ? ? ? ? 7.2566 1.3831 bmse000687 1 C13 C ? ? ? ? 2.8660 -0.7351 bmse000687 1 C14 C ? ? ? ? 2.8660 -2.7351 bmse000687 1 C15 C ? ? ? ? 2.0000 -1.2351 bmse000687 1 C16 C ? ? ? ? 2.0000 -2.2351 bmse000687 1 C17 C ? ? ? ? 7.9245 0.6388 bmse000687 1 C18 C ? ? ? ? 7.5673 2.3336 bmse000687 1 H19 H ? ? ? ? 4.9684 0.6398 bmse000687 1 H20 H ? ? ? ? 4.3751 0.1075 bmse000687 1 H21 H ? ? ? ? 5.8819 -1.7351 bmse000687 1 H22 H ? ? ? ? 4.8709 -3.1292 bmse000687 1 H23 H ? ? ? ? 7.0640 0.7938 bmse000687 1 H24 H ? ? ? ? 2.8660 -0.1151 bmse000687 1 H25 H ? ? ? ? 5.8640 1.6384 bmse000687 1 H26 H ? ? ? ? 2.8660 -3.3551 bmse000687 1 H27 H ? ? ? ? 1.4631 -0.9251 bmse000687 1 H28 H ? ? ? ? 8.3385 0.1773 bmse000687 1 H29 H ? ? ? ? 8.3859 1.0529 bmse000687 1 H30 H ? ? ? ? 7.4630 0.2247 bmse000687 1 H31 H ? ? ? ? 1.4631 -2.5451 bmse000687 1 H32 H ? ? ? ? 8.7384 3.1292 bmse000687 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 ? bmse000687 1 O2 O2 ? bmse000687 1 O3 O3 ? bmse000687 1 N4 N4 ? bmse000687 1 N5 N5 ? bmse000687 1 C6 C6 ? bmse000687 1 C7 C7 ? bmse000687 1 C8 C8 ? bmse000687 1 C9 C9 ? bmse000687 1 C10 C10 ? bmse000687 1 C11 C11 ? bmse000687 1 C12 C12 ? bmse000687 1 C13 C13 ? bmse000687 1 C14 C14 ? bmse000687 1 C15 C15 ? bmse000687 1 C16 C16 ? bmse000687 1 C17 C17 ? bmse000687 1 C18 C18 ? bmse000687 1 H19 H19 ? bmse000687 1 H20 H20 ? bmse000687 1 H21 H21 ? bmse000687 1 H22 H22 ? bmse000687 1 H23 H23 ? bmse000687 1 H24 H24 ? bmse000687 1 H25 H25 ? bmse000687 1 H26 H26 ? bmse000687 1 H27 H27 ? bmse000687 1 H28 H28 ? bmse000687 1 H29 H29 ? bmse000687 1 H30 H30 ? bmse000687 1 H31 H31 ? bmse000687 1 H32 H32 ? bmse000687 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 C11 ? bmse000687 1 2 covalent SING O2 C18 ? bmse000687 1 3 covalent SING O2 H32 ? bmse000687 1 4 covalent DOUB O3 C18 ? bmse000687 1 5 covalent SING N4 C9 ? bmse000687 1 6 covalent SING N4 C10 ? bmse000687 1 7 covalent SING N4 H22 ? bmse000687 1 8 covalent SING N5 C11 ? bmse000687 1 9 covalent SING C12 N5 ? bmse000687 1 10 covalent SING N5 H25 ? bmse000687 1 11 covalent SING C6 C7 ? bmse000687 1 12 covalent SING C6 C8 ? bmse000687 1 13 covalent DOUB C6 C10 ? bmse000687 1 14 covalent SING C7 C9 ? bmse000687 1 15 covalent DOUB C7 C13 ? bmse000687 1 16 covalent SING C8 C11 ? bmse000687 1 17 covalent SING C8 H19 ? bmse000687 1 18 covalent SING C8 H20 ? bmse000687 1 19 covalent DOUB C9 C14 ? bmse000687 1 20 covalent SING C10 H21 ? bmse000687 1 21 covalent SING C12 C17 ? bmse000687 1 22 covalent SING C12 C18 ? bmse000687 1 23 covalent SING C12 H23 ? bmse000687 1 24 covalent SING C13 C15 ? bmse000687 1 25 covalent SING C13 H24 ? bmse000687 1 26 covalent SING C14 C16 ? bmse000687 1 27 covalent SING C14 H26 ? bmse000687 1 28 covalent DOUB C15 C16 ? bmse000687 1 29 covalent SING C15 H27 ? bmse000687 1 30 covalent SING C16 H31 ? bmse000687 1 31 covalent SING C17 H28 ? bmse000687 1 32 covalent SING C17 H29 ? bmse000687 1 33 covalent SING C17 H30 ? bmse000687 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 111677825 sid ? N-(3-indolylacetyl)-L-alanine ? "matching entry" ? bmse000687 1 no PubChem 644225 cid ? N-(3-indolylacetyl)-L-alanine ? "matching entry" ? bmse000687 1 no PubChem 841896 sid ? N-(3-indolylacetyl)-L-alanine ? "matching entry" ? bmse000687 1 no PubChem 43765931 sid ? N-(3-indolylacetyl)-L-alanine ? "matching entry" ? bmse000687 1 no PubChem 24861360 sid ? N-(3-indolylacetyl)-L-alanine ? "matching entry" ? bmse000687 1 no "CAS Registry" 57105-39-2 "registry number" ? N-(3-indolylacetyl)-L-alanine ? "matching entry" ? bmse000687 1 no Sigma-Aldrich 345911_ALDRICH ? ? N-(3-indolylacetyl)-L-alanine ? "matching entry" ? bmse000687 1 no ChemSpider 559246 ? ? N-(3-indolylacetyl)-L-alanine ? "matching entry" ? bmse000687 1 no BIND 2055 ? ? N-(3-indolylacetyl)-L-alanine ? "matching entry" ? bmse000687 1 yes MMCD cq_10423 ? ? N-(3-indolylacetyl)-L-alanine ? "matching entry" ? bmse000687 1 yes MDL MFCD00050395 ? ? N-(3-indolylacetyl)-L-alanine ? "matching entry" ? bmse000687 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 bmse000687 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000687 _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)-L-alanine "natural abundance" 1 $N-3-indolylacetyl-L-alanine ? Solute Saturated ? ? 1 ? Sigma N-(3-indolylacetyl)-L-alanine n/a bmse000687 1 2 ethanol "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000687 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000687 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 bmse000687 _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 bmse000687 1 temperature 298 ? K bmse000687 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000687 _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" ? ? bmse000687 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000687 1 Processing bmse000687 1 "Data analysis" bmse000687 1 "Peak picking" bmse000687 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000687 _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" ? ? bmse000687 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000687 2 Processing bmse000687 2 "Data analysis" bmse000687 2 "Peak picking" bmse000687 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000687 _Software.ID 3 _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." ? ? bmse000687 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000687 3 "Peak picking" bmse000687 3 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000687 _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 bmse000687 _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 ? ? bmse000687 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000687 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000687 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000687 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000687 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000687 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000687 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000687 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_indolylacetyl_L_alanine/nmr/bmse000687/1H/ "Time-domain (raw spectral data)" ? bmse000687 1 1 standards/N_3_indolylacetyl_L_alanine/nmr/bmse000687/spectra_png/1H.png "Spectral image" ? bmse000687 1 2 standards/N_3_indolylacetyl_L_alanine/nmr/bmse000687/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000687 1 2 standards/N_3_indolylacetyl_L_alanine/nmr/bmse000687/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000687 1 3 standards/N_3_indolylacetyl_L_alanine/nmr/bmse000687/13C/ "Time-domain (raw spectral data)" ? bmse000687 1 3 standards/N_3_indolylacetyl_L_alanine/nmr/bmse000687/spectra_png/13C.png "Spectral image" ? bmse000687 1 4 standards/N_3_indolylacetyl_L_alanine/nmr/bmse000687/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000687 1 4 standards/N_3_indolylacetyl_L_alanine/nmr/bmse000687/spectra_png/DEPT_90.png "Spectral image" ? bmse000687 1 5 standards/N_3_indolylacetyl_L_alanine/nmr/bmse000687/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000687 1 5 standards/N_3_indolylacetyl_L_alanine/nmr/bmse000687/spectra_png/DEPT_135.png "Spectral image" ? bmse000687 1 6 standards/N_3_indolylacetyl_L_alanine/nmr/bmse000687/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000687 1 6 standards/N_3_indolylacetyl_L_alanine/nmr/bmse000687/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000687 1 7 standards/N_3_indolylacetyl_L_alanine/nmr/bmse000687/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000687 1 7 standards/N_3_indolylacetyl_L_alanine/nmr/bmse000687/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000687 1 8 standards/N_3_indolylacetyl_L_alanine/nmr/bmse000687/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000687 1 8 standards/N_3_indolylacetyl_L_alanine/nmr/bmse000687/spectra_png/HH_COSY.png "Spectral image" ? bmse000687 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 bmse000687 _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 ? ? ? bmse000687 1 C 13 TMS "methyl carbon" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000687 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 bmse000687 _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 bmse000687 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000687 1 3 "1D 13C" 1 $sample_1 bmse000687 1 4 "1D DEPT90" 1 $sample_1 bmse000687 1 5 "1D DEPT135" 1 $sample_1 bmse000687 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000687 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000687 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000687 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 ? ? bmse000687 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 C6 C 13 108.696 ? ? 1 ? ? ? C6 ? bmse000687 1 2 1 1 1 C7 C 13 128.161 ? ? 1 ? ? ? C7 ? bmse000687 1 3 1 1 1 C8 C 13 33.545 ? ? 1 ? ? ? C8 ? bmse000687 1 4 1 1 1 C9 C 13 137.653 ? ? 1 ? ? ? C9 ? bmse000687 1 5 1 1 1 C10 C 13 124.456 ? ? 1 ? ? ? C10 ? bmse000687 1 6 1 1 1 C11 C 13 173.712 ? ? 1 ? ? ? C11 ? bmse000687 1 7 1 1 1 C12 C 13 48.928 ? ? 1 ? ? ? C12 ? bmse000687 1 8 1 1 1 C13 C 13 119.078 ? ? 1 ? ? ? C13 ? bmse000687 1 9 1 1 1 C14 C 13 111.985 ? ? 1 ? ? ? C14 ? bmse000687 1 10 1 1 1 C15 C 13 119.477 ? ? 1 ? ? ? C15 ? bmse000687 1 11 1 1 1 C16 C 13 122.036 ? ? 1 ? ? ? C16 ? bmse000687 1 12 1 1 1 C17 C 13 17.878 ? ? 1 ? ? ? C17 ? bmse000687 1 13 1 1 1 C18 C 13 175.271 ? ? 1 ? ? ? C18 ? bmse000687 1 14 1 1 1 H19 H 1 3.691 ? ? 1 ? ? ? H19 ? bmse000687 1 15 1 1 1 H20 H 1 3.691 ? ? 1 ? ? ? H20 ? bmse000687 1 16 1 1 1 H21 H 1 7.187 ? ? 1 ? ? ? H21 ? bmse000687 1 17 1 1 1 H23 H 1 4.413 ? ? 1 ? ? ? H23 ? bmse000687 1 18 1 1 1 H24 H 1 7.542 ? ? 1 ? ? ? H24 ? bmse000687 1 19 1 1 1 H26 H 1 7.342 ? ? 1 ? ? ? H26 ? bmse000687 1 20 1 1 1 H27 H 1 6.977 ? ? 1 ? ? ? H27 ? bmse000687 1 21 1 1 1 H28 H 1 1.335 ? ? 1 ? ? ? H28 ? bmse000687 1 22 1 1 1 H29 H 1 1.335 ? ? 1 ? ? ? H29 ? bmse000687 1 23 1 1 1 H30 H 1 1.335 ? ? 1 ? ? ? H30 ? bmse000687 1 24 1 1 1 H31 H 1 7.059 ? ? 1 ? ? ? H31 ? bmse000687 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 bmse000687 _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 ? ? bmse000687 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 ? ? bmse000687 1 2 $software_2 ? ? bmse000687 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000687 1 2 ? ? bmse000687 1 3 ? ? bmse000687 1 4 ? ? bmse000687 1 5 ? ? bmse000687 1 6 ? ? bmse000687 1 7 ? ? bmse000687 1 8 ? ? bmse000687 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 ? integration bmse000687 1 2 1 ? integration bmse000687 1 3 1 ? integration bmse000687 1 4 1 ? integration bmse000687 1 5 1 ? integration bmse000687 1 6 1 ? integration bmse000687 1 7 2 ? integration bmse000687 1 8 3 ? integration bmse000687 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 7.542 ? d bmse000687 1 2 1 7.342 ? d bmse000687 1 3 1 7.187 ? s bmse000687 1 4 1 7.059 ? s bmse000687 1 5 1 6.977 ? t bmse000687 1 6 1 4.413 ? q bmse000687 1 7 1 3.691 ? d bmse000687 1 8 1 1.335 ? d bmse000687 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 ? ? 7.542 ? ? ? 1 1 1 H24 ? bmse000687 1 2 1 ? ? 7.342 ? ? ? 1 1 1 H26 ? bmse000687 1 3 1 ? ? 7.187 ? ? ? 1 1 1 H21 ? bmse000687 1 4 1 ? ? 7.059 ? ? ? 1 1 1 H31 ? bmse000687 1 5 1 ? ? 6.977 ? ? ? 1 1 1 H27 ? bmse000687 1 6 1 ? ? 4.413 ? ? ? 1 1 1 H23 ? bmse000687 1 7 1 ? ? 3.691 ? ? ? 1 1 1 H19 ? bmse000687 1 7 1 ? ? 3.691 ? ? ? 1 1 1 H20 ? bmse000687 1 8 1 ? ? 1.335 ? ? ? 1 1 1 H28 ? bmse000687 1 8 1 ? ? 1.335 ? ? ? 1 1 1 H29 ? bmse000687 1 8 1 ? ? 1.335 ? ? ? 1 1 1 H30 ? bmse000687 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 ? ? bmse000687 1 2 ? ? bmse000687 1 3 ? ? bmse000687 1 4 ? ? bmse000687 1 5 ? ? bmse000687 1 6 ? ? bmse000687 1 7 ? ? bmse000687 1 8 ? ? bmse000687 1 9 ? ? bmse000687 1 10 ? ? bmse000687 1 11 ? ? bmse000687 1 12 ? ? bmse000687 1 13 ? ? bmse000687 1 14 ? ? bmse000687 1 15 ? ? bmse000687 1 16 ? ? bmse000687 1 17 ? ? bmse000687 1 18 ? ? bmse000687 1 19 ? ? bmse000687 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 17.912 ? Height bmse000687 1 2 18.361 ? Height bmse000687 1 3 17.448 ? Height bmse000687 1 4 19.049 ? Height bmse000687 1 5 24.636 ? Height bmse000687 1 6 9.209 ? Height bmse000687 1 7 17.618 ? Height bmse000687 1 8 10.908 ? Height bmse000687 1 9 12.598 ? Height bmse000687 1 10 18.318 ? Height bmse000687 1 11 8.082 ? Height bmse000687 1 12 5.022 ? Height bmse000687 1 13 13.791 ? Height bmse000687 1 14 12.814 ? Height bmse000687 1 15 3.966 ? Height bmse000687 1 16 40.561 ? Height bmse000687 1 17 39.956 ? Height bmse000687 1 18 55.066 ? Height bmse000687 1 19 54.336 ? Height bmse000687 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 7.548 ? bmse000687 1 2 1 7.532 ? bmse000687 1 3 1 7.348 ? bmse000687 1 4 1 7.331 ? bmse000687 1 5 1 7.185 ? bmse000687 1 6 1 7.073 ? bmse000687 1 7 1 7.058 ? bmse000687 1 8 1 7.044 ? bmse000687 1 9 1 6.991 ? bmse000687 1 10 1 6.976 ? bmse000687 1 11 1 6.962 ? bmse000687 1 12 1 4.434 ? bmse000687 1 13 1 4.419 ? bmse000687 1 14 1 4.404 ? bmse000687 1 15 1 4.391 ? bmse000687 1 16 1 3.694 ? bmse000687 1 17 1 3.688 ? bmse000687 1 18 1 1.343 ? bmse000687 1 19 1 1.329 ? bmse000687 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 bmse000687 _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 ? ? bmse000687 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 ? ? bmse000687 2 2 $software_2 ? ? bmse000687 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000687 2 2 ? ? bmse000687 2 3 ? ? bmse000687 2 4 ? ? bmse000687 2 5 ? ? bmse000687 2 6 ? ? bmse000687 2 7 ? ? bmse000687 2 8 ? ? bmse000687 2 9 ? ? bmse000687 2 10 ? ? bmse000687 2 11 ? ? bmse000687 2 12 ? ? bmse000687 2 13 ? ? bmse000687 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 1 175.271 ? ? bmse000687 2 2 1 173.712 ? ? bmse000687 2 3 1 137.653 ? ? bmse000687 2 4 1 128.161 ? ? bmse000687 2 5 1 124.456 ? ? bmse000687 2 6 1 122.036 ? ? bmse000687 2 7 1 119.477 ? ? bmse000687 2 8 1 119.078 ? ? bmse000687 2 9 1 111.985 ? ? bmse000687 2 10 1 108.696 ? ? bmse000687 2 11 1 48.928 ? ? bmse000687 2 12 1 33.545 ? ? bmse000687 2 13 1 17.878 ? ? bmse000687 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 ? ? 175.271 ? ? ? 1 1 1 C18 ? bmse000687 2 2 1 ? ? 173.712 ? ? ? 1 1 1 C11 ? bmse000687 2 3 1 ? ? 137.653 ? ? ? 1 1 1 C9 ? bmse000687 2 4 1 ? ? 128.161 ? ? ? 1 1 1 C7 ? bmse000687 2 5 1 ? ? 124.456 ? ? ? 1 1 1 C10 ? bmse000687 2 6 1 ? ? 122.036 ? ? ? 1 1 1 C16 ? bmse000687 2 7 1 ? ? 119.477 ? ? ? 1 1 1 C15 ? bmse000687 2 8 1 ? ? 119.078 ? ? ? 1 1 1 C13 ? bmse000687 2 9 1 ? ? 111.985 ? ? ? 1 1 1 C14 ? bmse000687 2 10 1 ? ? 108.696 ? ? ? 1 1 1 C6 ? bmse000687 2 11 1 ? ? 48.928 ? ? ? 1 1 1 C12 ? bmse000687 2 12 1 ? ? 33.545 ? ? ? 1 1 1 C8 ? bmse000687 2 13 1 ? ? 17.878 ? ? ? 1 1 1 C17 ? bmse000687 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 ? ? bmse000687 2 2 ? ? bmse000687 2 3 ? ? bmse000687 2 4 ? ? bmse000687 2 5 ? ? bmse000687 2 6 ? ? bmse000687 2 7 ? ? bmse000687 2 8 ? ? bmse000687 2 9 ? ? bmse000687 2 10 ? ? bmse000687 2 11 ? ? bmse000687 2 12 ? ? bmse000687 2 13 ? ? bmse000687 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 3.179 ? Height bmse000687 2 2 5.431 ? Height bmse000687 2 3 7.017 ? Height bmse000687 2 4 5.582 ? Height bmse000687 2 5 7.644 ? Height bmse000687 2 6 9.653 ? Height bmse000687 2 7 9.093 ? Height bmse000687 2 8 14.752 ? Height bmse000687 2 9 8.868 ? Height bmse000687 2 10 5.816 ? Height bmse000687 2 11 10.131 ? Height bmse000687 2 12 14.266 ? Height bmse000687 2 13 17.359 ? Height bmse000687 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 1 175.285 ? bmse000687 2 2 1 173.725 ? bmse000687 2 3 1 137.666 ? bmse000687 2 4 1 128.165 ? bmse000687 2 5 1 124.465 ? bmse000687 2 6 1 122.059 ? bmse000687 2 7 1 119.496 ? bmse000687 2 8 1 119.096 ? bmse000687 2 9 1 111.990 ? bmse000687 2 10 1 108.717 ? bmse000687 2 11 1 48.927 ? bmse000687 2 12 1 33.558 ? bmse000687 2 13 1 17.890 ? bmse000687 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 bmse000687 _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 ? ? bmse000687 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 ? ? bmse000687 3 2 $software_2 ? ? bmse000687 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000687 3 2 ? ? bmse000687 3 3 ? ? bmse000687 3 4 ? ? bmse000687 3 5 ? ? bmse000687 3 6 ? ? bmse000687 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 1 124.455 ? ? bmse000687 3 2 1 122.035 ? ? bmse000687 3 3 1 119.475 ? ? bmse000687 3 4 1 119.076 ? ? bmse000687 3 5 1 111.984 ? ? bmse000687 3 6 1 48.928 ? ? bmse000687 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 ? ? 124.455 ? ? ? 1 1 1 C10 ? bmse000687 3 2 1 ? ? 122.035 ? ? ? 1 1 1 C16 ? bmse000687 3 3 1 ? ? 119.475 ? ? ? 1 1 1 C15 ? bmse000687 3 4 1 ? ? 119.076 ? ? ? 1 1 1 C13 ? bmse000687 3 5 1 ? ? 111.984 ? ? ? 1 1 1 C14 ? bmse000687 3 6 1 ? ? 48.928 ? ? ? 1 1 1 C12 ? bmse000687 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 bmse000687 _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" ? 29761.9047619048 ? ? bmse000687 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 ? ? bmse000687 4 2 $software_2 ? ? bmse000687 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000687 4 2 ? ? bmse000687 4 3 ? ? bmse000687 4 4 ? ? bmse000687 4 5 ? ? bmse000687 4 6 ? ? bmse000687 4 7 ? ? bmse000687 4 8 ? ? bmse000687 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 1 124.449 ? positive ? ? bmse000687 4 2 1 122.03 ? positive ? ? bmse000687 4 3 1 119.471 ? positive ? ? bmse000687 4 4 1 119.072 ? positive ? ? bmse000687 4 5 1 111.979 ? positive ? ? bmse000687 4 6 1 48.923 ? positive ? ? bmse000687 4 7 1 33.539 ? negative ? ? bmse000687 4 8 1 17.871 ? positive ? ? bmse000687 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 ? ? 124.449 ? ? ? 1 1 1 C10 ? bmse000687 4 2 1 ? ? 122.03 ? ? ? 1 1 1 C16 ? bmse000687 4 3 1 ? ? 119.471 ? ? ? 1 1 1 C15 ? bmse000687 4 4 1 ? ? 119.072 ? ? ? 1 1 1 C13 ? bmse000687 4 5 1 ? ? 111.979 ? ? ? 1 1 1 C14 ? bmse000687 4 6 1 ? ? 48.923 ? ? ? 1 1 1 C12 ? bmse000687 4 7 1 ? ? 33.539 ? ? ? 1 1 1 C8 ? bmse000687 4 8 1 ? ? 17.871 ? ? ? 1 1 1 C17 ? bmse000687 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 bmse000687 _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" ? 6493.50649350649 ? ? bmse000687 5 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000687 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 ? ? bmse000687 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000687 5 2 ? ? bmse000687 5 3 ? ? bmse000687 5 4 ? ? bmse000687 5 5 ? ? bmse000687 5 6 ? ? bmse000687 5 7 ? ? bmse000687 5 8 ? ? bmse000687 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 7.1801 ? ? bmse000687 5 1 2 124.4158 ? ? bmse000687 5 2 1 7.0543 ? ? bmse000687 5 2 2 122.1364 ? ? bmse000687 5 3 1 6.975 ? ? bmse000687 5 3 2 119.5721 ? ? bmse000687 5 4 1 7.5361 ? ? bmse000687 5 4 2 119.0972 ? ? bmse000687 5 5 1 7.3368 ? ? bmse000687 5 5 2 112.0692 ? ? bmse000687 5 6 1 4.4074 ? ? bmse000687 5 6 2 48.943 ? ? bmse000687 5 7 1 3.6897 ? ? bmse000687 5 7 2 33.5745 ? ? bmse000687 5 8 1 1.328 ? ? bmse000687 5 8 2 17.8097 ? ? bmse000687 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 ? ? 7.1801 ? ? ? 1 1 1 H21 ? bmse000687 5 1 2 ? ? 124.4158 ? ? ? 1 1 1 C10 ? bmse000687 5 2 1 ? ? 7.0543 ? ? ? 1 1 1 H31 "Long range coupling with peak(s) to c14, 15" bmse000687 5 2 2 ? ? 122.1364 ? ? ? 1 1 1 C16 "Long range coupling with peak(s) to c14, 15" bmse000687 5 3 1 ? ? 6.975 ? ? ? 1 1 1 H27 ? bmse000687 5 3 2 ? ? 119.5721 ? ? ? 1 1 1 C15 ? bmse000687 5 4 1 ? ? 7.5361 ? ? ? 1 1 1 H24 ? bmse000687 5 4 2 ? ? 119.0972 ? ? ? 1 1 1 C13 ? bmse000687 5 5 1 ? ? 7.3368 ? ? ? 1 1 1 H26 ? bmse000687 5 5 2 ? ? 112.0692 ? ? ? 1 1 1 C14 ? bmse000687 5 6 1 ? ? 4.4074 ? ? ? 1 1 1 H23 ? bmse000687 5 6 2 ? ? 48.943 ? ? ? 1 1 1 C12 ? bmse000687 5 7 1 ? ? 3.6897 ? ? ? 1 1 1 H19 ? bmse000687 5 7 1 ? ? 3.6897 ? ? ? 1 1 1 H20 ? bmse000687 5 7 2 ? ? 33.5745 ? ? ? 1 1 1 C8 ? bmse000687 5 8 1 ? ? 1.328 ? ? ? 1 1 1 H28 "Long range coupling with peak(s) to c12" bmse000687 5 8 1 ? ? 1.328 ? ? ? 1 1 1 H29 "Long range coupling with peak(s) to c12" bmse000687 5 8 1 ? ? 1.328 ? ? ? 1 1 1 H30 "Long range coupling with peak(s) to c12" bmse000687 5 8 2 ? ? 17.8097 ? ? ? 1 1 1 C17 "Long range coupling with peak(s) to c12" bmse000687 5 stop_ save_