data_bmse000931 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000931 _Entry.Title argininosuccinic_acid _Entry.Version_type update _Entry.Submission_date 2012-03-13 _Entry.Accession_date 2012-03-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-03-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name argininosuccinic_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 ? ? ? bmse000931 2 Mark Anderson ? E. ? bmse000931 3 John Markley ? L. ? bmse000931 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 bmse000931 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000931 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000931 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 43 bmse000931 "1H chemical shifts" 70 bmse000931 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-03-13 2012-03-13 original BMRB "Original spectra from MMC" bmse000931 2 2012-04-12 2012-04-12 update BMRB "Updating or adding transitions and assignments - again" bmse000931 3 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000931 4 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 144080932 to database loop" bmse000931 5 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000931 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000931 _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. ? bmse000931 1 2 T. Barrett T. ? ? bmse000931 1 3 D. Benson D. A. ? bmse000931 1 4 S. Bryant S. H. ? bmse000931 1 5 K. Canese K. ? ? bmse000931 1 6 V. Chetvenin V. ? ? bmse000931 1 7 D. Church D. M. ? bmse000931 1 8 M. DiCuccio M. ? ? bmse000931 1 9 R. Edgar R. ? ? bmse000931 1 10 S. Federhen S. ? ? bmse000931 1 11 L. Geer L. Y. ? bmse000931 1 12 W. Helmberg W. ? ? bmse000931 1 13 Y. Kapustin Y. ? ? bmse000931 1 14 D. Kenton D. L. ? bmse000931 1 15 O. Khovayko O. ? ? bmse000931 1 16 D. Lipman D. J. ? bmse000931 1 17 T. Madden T. L. ? bmse000931 1 18 D. Maglott D. R. ? bmse000931 1 19 J. Ostell J. ? ? bmse000931 1 20 K. Pruitt K. D. ? bmse000931 1 21 G. Schuler G. D. ? bmse000931 1 22 L. Schriml L. M. ? bmse000931 1 23 E. Sequeira E. ? ? bmse000931 1 24 S. Sherry S. T. ? bmse000931 1 25 K. Sirotkin K. ? ? bmse000931 1 26 A. Souvorov A. ? ? bmse000931 1 27 G. Starchenko G. ? ? bmse000931 1 28 T. Suzek T. O. ? bmse000931 1 29 R. Tatusov R. ? ? bmse000931 1 30 T. Tatusova T. A. ? bmse000931 1 31 L. Bagner L. ? ? bmse000931 1 32 E. Yaschenko E. ? ? bmse000931 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000931 _Assembly.ID 1 _Assembly.Name Argininosuccinic _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 "Argininosuccinic acid" 1 $Argininosuccinic-acid yes native no no ? ? ? bmse000931 1 stop_ save_ save_Argininosuccinic-acid _Entity.Sf_category entity _Entity.Sf_framecode Argininosuccinic-acid _Entity.Entry_ID bmse000931 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'Argininosuccinic 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 bmse000931 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 bmse000931 _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 $Argininosuccinic-acid . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000931 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 bmse000931 _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 $Argininosuccinic-acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000931 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000931 _Chem_comp.ID 1 _Chem_comp.Name 'Argininosuccinic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000931 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H18 N4 O6' _Chem_comp.Formula_weight 290.27312 _Chem_comp.Formula_mono_iso_wt_nat 290.1226343312 _Chem_comp.Formula_mono_iso_wt_13C 300.1561827092 _Chem_comp.Formula_mono_iso_wt_15N 294.110773904 _Chem_comp.Formula_mono_iso_wt_13C_15N 304.144322282 _Chem_comp.Image_file_name standards/argininosuccinic_acid/lit/16950.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/argininosuccinic_acid/lit/16950.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 "Argininosuccinic acid" synonym bmse000931 1 Arginosuccinate synonym bmse000931 1 2-(Nw-L-arginino)butanedioate synonym bmse000931 1 "L-Argininosuccinic acid" synonym bmse000931 1 "N-(L-arginino) succinic acid" synonym bmse000931 1 N(omega)-(L-arginino)succinate synonym bmse000931 1 L-Arginosuccinate synonym bmse000931 1 L-Argininosuccinate synonym bmse000931 1 "2-(Nw-L-arginino)butanedioic acid" synonym bmse000931 1 "N-[[(4-amino-4-carboxybutyl)amino]iminomethyl]-L-Aspartic acid" synonym bmse000931 1 "N-(((4-amino-4-carboxybutyl)amino)iminomethyl)-L-Aspartic acid" synonym bmse000931 1 "Arginosuccinic acid" synonym bmse000931 1 N-(((4-amino-4-carboxybutyl)amino)iminomethyl)-L-Aspartate synonym bmse000931 1 "L-Aspartic acid, N-(((4-amino-4-carboxybutyl)amino)iminomethyl)-, (S)-" synonym bmse000931 1 "2-(N(omega)-L-arginine)succinic acid" synonym bmse000931 1 "L-Arginosuccinic acid" synonym bmse000931 1 N-[[(4-amino-4-carboxybutyl)amino]iminomethyl]-L-Aspartate synonym bmse000931 1 "Argininosuccinic acid disodium salt" synonym bmse000931 1 2-(Nomega-L-Arginino)succinate synonym bmse000931 1 2-(N(omega)-L-arginine)succinate synonym bmse000931 1 N-[(4-amino-4-carboxybutyl)amidino]-L-Aspartate synonym bmse000931 1 "N-[(4-amino-4-carboxybutyl)amidino]-L-Aspartic acid" synonym bmse000931 1 "N-(L-Arginino)succinic acid" synonym bmse000931 1 2-(N(omega)-L-arginino)succinate synonym bmse000931 1 "N-(L-arginino) succinate" synonym bmse000931 1 "2-(N(omega)-L-arginino)succinic acid" synonym bmse000931 1 N-(L-Arginino)succinate synonym bmse000931 1 "N(omega)-(L-arginino)succinic acid" synonym bmse000931 1 Argininosuccinate synonym bmse000931 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-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]butanedioic acid" PUBCHEM_IUPAC_NAME bmse000931 1 "(2S)-2-[[N'-[(4S)-4-amino-4-carboxy-butyl]amidino]amino]succinic acid" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000931 1 "(2S)-2-[[N'-[(4S)-4-amino-4-carboxy-butyl]carbamimidoyl]amino]butanedioic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse000931 1 "(2S)-2-[[amino-[(4S)-4-amino-4-carboxybutyl]iminomethyl]amino]butanedioic acid" PUBCHEM_IUPAC_CAS_NAME bmse000931 1 "(2S)-2-[[N'-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentyl]carbamimidoyl]amino]butanedioic acid" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000931 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C(CC(C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O bmse000931 1 isomeric C(C[C@@H](C(=O)O)N)CN=C(N)N[C@@H](CC(=O)O)C(=O)O bmse000931 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 ? ? ? ? 8.5991 -3.3450 bmse000931 1 O2 O ? ? ? ? 9.4651 -1.8450 bmse000931 1 O3 O ? ? ? ? 2.5369 2.1550 bmse000931 1 O4 O ? ? ? ? 3.4030 3.6550 bmse000931 1 O5 O ? ? ? ? 3.4030 -0.3450 bmse000931 1 O6 O ? ? ? ? 2.5369 1.1550 bmse000931 1 N7 N ? ? ? ? 5.1350 2.6550 bmse000931 1 N8 N ? ? ? ? 6.0010 1.1550 bmse000931 1 N9 N ? ? ? ? 6.8671 -2.3450 bmse000931 1 N10 N ? ? ? ? 6.8671 2.6550 bmse000931 1 C11 C ? ? ? ? 7.7331 -0.8450 bmse000931 1 C12 C ? ? ? ? 6.8671 -0.3450 bmse000931 1 C13 C ? ? ? ? 7.7331 -1.8450 bmse000931 1 C14 C ? ? ? ? 6.8671 0.6550 bmse000931 1 C15 C ? ? ? ? 4.2690 2.1550 bmse000931 1 C16 C ? ? ? ? 4.2690 1.1550 bmse000931 1 C17 C ? ? ? ? 6.0010 2.1550 bmse000931 1 C18 C ? ? ? ? 8.5991 -2.3450 bmse000931 1 C19 C ? ? ? ? 3.4030 2.6550 bmse000931 1 C20 C ? ? ? ? 3.4030 0.6550 bmse000931 1 H21 H ? ? ? ? 8.3437 -0.9527 bmse000931 1 H22 H ? ? ? ? 7.9451 -0.2624 bmse000931 1 H23 H ? ? ? ? 6.2565 -0.2373 bmse000931 1 H24 H ? ? ? ? 6.6550 -0.9276 bmse000931 1 H25 H ? ? ? ? 7.7331 -2.4650 bmse000931 1 H26 H ? ? ? ? 7.4776 0.5473 bmse000931 1 H27 H ? ? ? ? 7.0791 1.2376 bmse000931 1 H28 H ? ? ? ? 4.2690 2.7750 bmse000931 1 H29 H ? ? ? ? 4.4810 0.5724 bmse000931 1 H30 H ? ? ? ? 4.8796 1.2627 bmse000931 1 H31 H ? ? ? ? 5.1350 3.2750 bmse000931 1 H32 H ? ? ? ? 6.8671 -2.9650 bmse000931 1 H33 H ? ? ? ? 6.3301 -2.0350 bmse000931 1 H34 H ? ? ? ? 7.4040 2.3450 bmse000931 1 H35 H ? ? ? ? 6.8671 3.2750 bmse000931 1 H36 H ? ? ? ? 9.1360 -3.6550 bmse000931 1 H37 H ? ? ? ? 2.0000 2.4650 bmse000931 1 H38 H ? ? ? ? 2.8660 -0.6550 bmse000931 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 ? bmse000931 1 O2 O2 ? bmse000931 1 O3 O3 ? bmse000931 1 O4 O4 ? bmse000931 1 O5 O5 ? bmse000931 1 O6 O6 ? bmse000931 1 N7 N7 ? bmse000931 1 N8 N8 ? bmse000931 1 N9 N9 ? bmse000931 1 N10 N10 ? bmse000931 1 C11 C11 ? bmse000931 1 C12 C12 ? bmse000931 1 C13 C13 ? bmse000931 1 C14 C14 ? bmse000931 1 C15 C15 ? bmse000931 1 C16 C16 ? bmse000931 1 C17 C17 ? bmse000931 1 C18 C18 ? bmse000931 1 C19 C19 ? bmse000931 1 C20 C20 ? bmse000931 1 H21 H21 ? bmse000931 1 H22 H22 ? bmse000931 1 H23 H23 ? bmse000931 1 H24 H24 ? bmse000931 1 H25 H25 ? bmse000931 1 H26 H26 ? bmse000931 1 H27 H27 ? bmse000931 1 H28 H28 ? bmse000931 1 H29 H29 ? bmse000931 1 H30 H30 ? bmse000931 1 H31 H31 ? bmse000931 1 H32 H32 ? bmse000931 1 H33 H33 ? bmse000931 1 H34 H34 ? bmse000931 1 H35 H35 ? bmse000931 1 H36 H36 ? bmse000931 1 H37 H37 ? bmse000931 1 H38 H38 ? bmse000931 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O1 C18 ? bmse000931 1 2 covalent SING O1 H36 ? bmse000931 1 3 covalent DOUB O2 C18 ? bmse000931 1 4 covalent SING O3 C19 ? bmse000931 1 5 covalent SING O3 H37 ? bmse000931 1 6 covalent DOUB O4 C19 ? bmse000931 1 7 covalent SING O5 C20 ? bmse000931 1 8 covalent SING O5 H38 ? bmse000931 1 9 covalent DOUB O6 C20 ? bmse000931 1 10 covalent SING C15 N7 ? bmse000931 1 11 covalent SING N7 C17 ? bmse000931 1 12 covalent SING N7 H31 ? bmse000931 1 13 covalent SING N8 C14 ? bmse000931 1 14 covalent DOUB N8 C17 ? bmse000931 1 15 covalent SING C13 N9 ? bmse000931 1 16 covalent SING N9 H32 ? bmse000931 1 17 covalent SING N9 H33 ? bmse000931 1 18 covalent SING N10 C17 ? bmse000931 1 19 covalent SING N10 H34 ? bmse000931 1 20 covalent SING N10 H35 ? bmse000931 1 21 covalent SING C11 C12 ? bmse000931 1 22 covalent SING C11 C13 ? bmse000931 1 23 covalent SING C11 H21 ? bmse000931 1 24 covalent SING C11 H22 ? bmse000931 1 25 covalent SING C12 C14 ? bmse000931 1 26 covalent SING C12 H23 ? bmse000931 1 27 covalent SING C12 H24 ? bmse000931 1 28 covalent SING C13 C18 ? bmse000931 1 29 covalent SING C13 H25 ? bmse000931 1 30 covalent SING C14 H26 ? bmse000931 1 31 covalent SING C14 H27 ? bmse000931 1 32 covalent SING C15 C16 ? bmse000931 1 33 covalent SING C15 C19 ? bmse000931 1 34 covalent SING C15 H28 ? bmse000931 1 35 covalent SING C16 C20 ? bmse000931 1 36 covalent SING C16 H29 ? bmse000931 1 37 covalent SING C16 H30 ? bmse000931 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 144080932 sid ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 yes PubChem 16950 cid ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 yes CAS 918149-29-8 ? ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 yes "MDL number" MFCD11656132 ? ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 yes MMCD cq_02035 ? ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 no PubChem 804384 sid ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 no PubChem 126522979 sid ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 no PubChem 40722119 sid ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 no PubChem 29284752 sid ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 no PubChem 160164 sid ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 no PubChem 6235 sid ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 no PubChem 24891012 sid ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 no "CAS Registry" 2387-71-5 "registry number" ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 no Sigma-Aldrich A5707_SIGMA ? ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 no 811 HMDB00052 ? ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 no ChemIDplus 002387715 ? ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 no ChemSpider 17346288 ? ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 no KEGG C03406 "compound ID" ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 1 no NIAID 166734 ? ? "Argininosuccinic acid" ? "matching entry" ? bmse000931 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 bmse000931 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000931 _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 "Argininosuccinic acid" "natural abundance" 1 $Argininosuccinic-acid ? Solute 100 ? ? mM ? sigma "Argininosuccinic acid disodium salt hydrate" ? bmse000931 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000931 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000931 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000931 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000931 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 bmse000931 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000931 1 temperature 298 ? K bmse000931 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000931 _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" ? ? bmse000931 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000931 1 Processing bmse000931 1 "Data analysis" bmse000931 1 "Peak picking" bmse000931 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000931 _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 bmse000931 _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 ? ? bmse000931 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000931 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000931 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000931 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000931 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000931 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000931 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000931 1 9 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000931 1 10 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000931 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/argininosuccinic_acid/nmr/bmse000931/1H/ "Time-domain (raw spectral data)" ? bmse000931 1 1 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/1H/00.png "Spectral image" ? bmse000931 1 1 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/1H/01.png "Spectral image" ? bmse000931 1 1 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/1H/02.png "Spectral image" ? bmse000931 1 1 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/1H/03.png "Spectral image" ? bmse000931 1 2 standards/argininosuccinic_acid/nmr/bmse000931/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000931 1 2 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000931 1 2 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000931 1 3 standards/argininosuccinic_acid/nmr/bmse000931/13C/ "Time-domain (raw spectral data)" ? bmse000931 1 3 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/13C/00.png "Spectral image" ? bmse000931 1 3 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/13C/01.png "Spectral image" ? bmse000931 1 4 standards/argininosuccinic_acid/nmr/bmse000931/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000931 1 4 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000931 1 4 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000931 1 5 standards/argininosuccinic_acid/nmr/bmse000931/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000931 1 5 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000931 1 5 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000931 1 6 standards/argininosuccinic_acid/nmr/bmse000931/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000931 1 6 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000931 1 6 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000931 1 7 standards/argininosuccinic_acid/nmr/bmse000931/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000931 1 7 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000931 1 7 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000931 1 7 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/1H_13C_HMBC/02.png "Spectral image" ? bmse000931 1 8 standards/argininosuccinic_acid/nmr/bmse000931/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000931 1 8 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000931 1 8 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000931 1 9 standards/argininosuccinic_acid/nmr/bmse000931/1H_13C_HMQC/ "Time-domain (raw spectral data)" ? bmse000931 1 9 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000931 1 9 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000931 1 10 standards/argininosuccinic_acid/nmr/bmse000931/1H_13C_HSQC_SW_small/ "Time-domain (raw spectral data)" ? bmse000931 1 10 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse000931 1 10 standards/argininosuccinic_acid/nmr/bmse000931/spectra_png/1H_13C_HSQC_SW_small/01.png "Spectral image" ? bmse000931 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 bmse000931 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000931 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000931 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 bmse000931 _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 bmse000931 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000931 1 3 "1D 13C" 1 $sample_1 bmse000931 1 4 "1D DEPT90" 1 $sample_1 bmse000931 1 5 "1D DEPT135" 1 $sample_1 bmse000931 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000931 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000931 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000931 1 9 "2D [1H,13C]-HMQC" 1 $sample_1 bmse000931 1 10 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000931 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 ? ? bmse000931 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 C11 C 13 45.348 ? ? 4 ? ? ? C11 ? bmse000931 1 2 1 1 1 C11 C 13 43.381 ? ? 4 ? ? ? C11 ? bmse000931 1 3 1 1 1 C11 C 13 43.298 ? ? 4 ? ? ? C11 ? bmse000931 1 4 1 1 1 C11 C 13 30.325 ? ? 4 ? ? ? C11 ? bmse000931 1 5 1 1 1 C11 C 13 26.665 ? ? 4 ? ? ? C11 ? bmse000931 1 6 1 1 1 C12 C 13 45.348 ? ? 4 ? ? ? C12 ? bmse000931 1 7 1 1 1 C12 C 13 43.381 ? ? 4 ? ? ? C12 ? bmse000931 1 8 1 1 1 C12 C 13 43.298 ? ? 4 ? ? ? C12 ? bmse000931 1 9 1 1 1 C12 C 13 30.325 ? ? 4 ? ? ? C12 ? bmse000931 1 10 1 1 1 C12 C 13 26.665 ? ? 4 ? ? ? C12 ? bmse000931 1 11 1 1 1 C13 C 13 73.082 ? ? 1 ? ? ? C13 ? bmse000931 1 12 1 1 1 C13 C 13 57.787 ? ? 1 ? ? ? C13 ? bmse000931 1 13 1 1 1 C13 C 13 56.995 ? ? 1 ? ? ? C13 ? bmse000931 1 14 1 1 1 C14 C 13 45.348 ? ? 4 ? ? ? C14 ? bmse000931 1 15 1 1 1 C14 C 13 43.381 ? ? 4 ? ? ? C14 ? bmse000931 1 16 1 1 1 C14 C 13 43.298 ? ? 4 ? ? ? C14 ? bmse000931 1 17 1 1 1 C14 C 13 30.325 ? ? 4 ? ? ? C14 ? bmse000931 1 18 1 1 1 C14 C 13 26.665 ? ? 4 ? ? ? C14 ? bmse000931 1 19 1 1 1 C15 C 13 73.082 ? ? 1 ? ? ? C15 ? bmse000931 1 20 1 1 1 C15 C 13 57.787 ? ? 1 ? ? ? C15 ? bmse000931 1 21 1 1 1 C15 C 13 56.995 ? ? 1 ? ? ? C15 ? bmse000931 1 22 1 1 1 C16 C 13 45.348 ? ? 4 ? ? ? C16 ? bmse000931 1 23 1 1 1 C16 C 13 43.381 ? ? 4 ? ? ? C16 ? bmse000931 1 24 1 1 1 C16 C 13 43.298 ? ? 4 ? ? ? C16 ? bmse000931 1 25 1 1 1 C16 C 13 30.325 ? ? 4 ? ? ? C16 ? bmse000931 1 26 1 1 1 C16 C 13 26.665 ? ? 4 ? ? ? C16 ? bmse000931 1 27 1 1 1 C17 C 13 158.566 ? ? 1 ? ? ? C17 ? bmse000931 1 28 1 1 1 C17 C 13 138.072 ? ? 1 ? ? ? C17 ? bmse000931 1 29 1 1 1 C18 C 13 183.808 ? ? 4 ? ? ? C18 ? bmse000931 1 30 1 1 1 C18 C 13 182.587 ? ? 4 ? ? ? C18 ? bmse000931 1 31 1 1 1 C18 C 13 181.646 ? ? 4 ? ? ? C18 ? bmse000931 1 32 1 1 1 C18 C 13 179.898 ? ? 4 ? ? ? C18 ? bmse000931 1 33 1 1 1 C18 C 13 177.289 ? ? 4 ? ? ? C18 ? bmse000931 1 34 1 1 1 C19 C 13 183.808 ? ? 4 ? ? ? C19 ? bmse000931 1 35 1 1 1 C19 C 13 182.587 ? ? 4 ? ? ? C19 ? bmse000931 1 36 1 1 1 C19 C 13 181.646 ? ? 4 ? ? ? C19 ? bmse000931 1 37 1 1 1 C19 C 13 179.898 ? ? 4 ? ? ? C19 ? bmse000931 1 38 1 1 1 C19 C 13 177.289 ? ? 4 ? ? ? C19 ? bmse000931 1 39 1 1 1 C20 C 13 183.808 ? ? 4 ? ? ? C20 ? bmse000931 1 40 1 1 1 C20 C 13 182.587 ? ? 4 ? ? ? C20 ? bmse000931 1 41 1 1 1 C20 C 13 181.646 ? ? 4 ? ? ? C20 ? bmse000931 1 42 1 1 1 C20 C 13 179.898 ? ? 4 ? ? ? C20 ? bmse000931 1 43 1 1 1 C20 C 13 177.289 ? ? 4 ? ? ? C20 ? bmse000931 1 44 1 1 1 H21 H 1 3.269 ? ? 4 ? ? ? H21 ? bmse000931 1 45 1 1 1 H21 H 1 2.912 ? ? 4 ? ? ? H21 ? bmse000931 1 46 1 1 1 H21 H 1 2.813 ? ? 4 ? ? ? H21 ? bmse000931 1 47 1 1 1 H21 H 1 2.658 ? ? 4 ? ? ? H21 ? bmse000931 1 48 1 1 1 H21 H 1 2.522 ? ? 4 ? ? ? H21 ? bmse000931 1 49 1 1 1 H21 H 1 2.348 ? ? 4 ? ? ? H21 ? bmse000931 1 50 1 1 1 H21 H 1 1.908 ? ? 4 ? ? ? H21 ? bmse000931 1 51 1 1 1 H21 H 1 1.703 ? ? 4 ? ? ? H21 ? bmse000931 1 52 1 1 1 H22 H 1 3.269 ? ? 4 ? ? ? H22 ? bmse000931 1 53 1 1 1 H22 H 1 2.912 ? ? 4 ? ? ? H22 ? bmse000931 1 54 1 1 1 H22 H 1 2.813 ? ? 4 ? ? ? H22 ? bmse000931 1 55 1 1 1 H22 H 1 2.658 ? ? 4 ? ? ? H22 ? bmse000931 1 56 1 1 1 H22 H 1 2.522 ? ? 4 ? ? ? H22 ? bmse000931 1 57 1 1 1 H22 H 1 2.348 ? ? 4 ? ? ? H22 ? bmse000931 1 58 1 1 1 H22 H 1 1.908 ? ? 4 ? ? ? H22 ? bmse000931 1 59 1 1 1 H22 H 1 1.703 ? ? 4 ? ? ? H22 ? bmse000931 1 60 1 1 1 H23 H 1 3.269 ? ? 4 ? ? ? H23 ? bmse000931 1 61 1 1 1 H23 H 1 2.912 ? ? 4 ? ? ? H23 ? bmse000931 1 62 1 1 1 H23 H 1 2.813 ? ? 4 ? ? ? H23 ? bmse000931 1 63 1 1 1 H23 H 1 2.658 ? ? 4 ? ? ? H23 ? bmse000931 1 64 1 1 1 H23 H 1 2.522 ? ? 4 ? ? ? H23 ? bmse000931 1 65 1 1 1 H23 H 1 2.348 ? ? 4 ? ? ? H23 ? bmse000931 1 66 1 1 1 H23 H 1 1.908 ? ? 4 ? ? ? H23 ? bmse000931 1 67 1 1 1 H23 H 1 1.703 ? ? 4 ? ? ? H23 ? bmse000931 1 68 1 1 1 H24 H 1 3.269 ? ? 4 ? ? ? H24 ? bmse000931 1 69 1 1 1 H24 H 1 2.912 ? ? 4 ? ? ? H24 ? bmse000931 1 70 1 1 1 H24 H 1 2.813 ? ? 4 ? ? ? H24 ? bmse000931 1 71 1 1 1 H24 H 1 2.658 ? ? 4 ? ? ? H24 ? bmse000931 1 72 1 1 1 H24 H 1 2.522 ? ? 4 ? ? ? H24 ? bmse000931 1 73 1 1 1 H24 H 1 2.348 ? ? 4 ? ? ? H24 ? bmse000931 1 74 1 1 1 H24 H 1 1.908 ? ? 4 ? ? ? H24 ? bmse000931 1 75 1 1 1 H24 H 1 1.703 ? ? 4 ? ? ? H24 ? bmse000931 1 76 1 1 1 H25 H 1 4.270 ? ? 4 ? ? ? H25 ? bmse000931 1 77 1 1 1 H25 H 1 3.760 ? ? 4 ? ? ? H25 ? bmse000931 1 78 1 1 1 H25 H 1 3.646 ? ? 4 ? ? ? H25 ? bmse000931 1 79 1 1 1 H26 H 1 3.269 ? ? 4 ? ? ? H26 ? bmse000931 1 80 1 1 1 H26 H 1 2.912 ? ? 4 ? ? ? H26 ? bmse000931 1 81 1 1 1 H26 H 1 2.813 ? ? 4 ? ? ? H26 ? bmse000931 1 82 1 1 1 H26 H 1 2.658 ? ? 4 ? ? ? H26 ? bmse000931 1 83 1 1 1 H26 H 1 2.522 ? ? 4 ? ? ? H26 ? bmse000931 1 84 1 1 1 H26 H 1 2.348 ? ? 4 ? ? ? H26 ? bmse000931 1 85 1 1 1 H26 H 1 1.908 ? ? 4 ? ? ? H26 ? bmse000931 1 86 1 1 1 H26 H 1 1.703 ? ? 4 ? ? ? H26 ? bmse000931 1 87 1 1 1 H27 H 1 3.269 ? ? 4 ? ? ? H27 ? bmse000931 1 88 1 1 1 H27 H 1 2.912 ? ? 4 ? ? ? H27 ? bmse000931 1 89 1 1 1 H27 H 1 2.813 ? ? 4 ? ? ? H27 ? bmse000931 1 90 1 1 1 H27 H 1 2.658 ? ? 4 ? ? ? H27 ? bmse000931 1 91 1 1 1 H27 H 1 2.522 ? ? 4 ? ? ? H27 ? bmse000931 1 92 1 1 1 H27 H 1 2.348 ? ? 4 ? ? ? H27 ? bmse000931 1 93 1 1 1 H27 H 1 1.908 ? ? 4 ? ? ? H27 ? bmse000931 1 94 1 1 1 H27 H 1 1.703 ? ? 4 ? ? ? H27 ? bmse000931 1 95 1 1 1 H28 H 1 4.270 ? ? 4 ? ? ? H28 ? bmse000931 1 96 1 1 1 H28 H 1 3.760 ? ? 4 ? ? ? H28 ? bmse000931 1 97 1 1 1 H28 H 1 3.646 ? ? 4 ? ? ? H28 ? bmse000931 1 98 1 1 1 H29 H 1 3.269 ? ? 4 ? ? ? H29 ? bmse000931 1 99 1 1 1 H29 H 1 2.912 ? ? 4 ? ? ? H29 ? bmse000931 1 100 1 1 1 H29 H 1 2.813 ? ? 4 ? ? ? H29 ? bmse000931 1 101 1 1 1 H29 H 1 2.658 ? ? 4 ? ? ? H29 ? bmse000931 1 102 1 1 1 H29 H 1 2.522 ? ? 4 ? ? ? H29 ? bmse000931 1 103 1 1 1 H29 H 1 2.348 ? ? 4 ? ? ? H29 ? bmse000931 1 104 1 1 1 H29 H 1 1.908 ? ? 4 ? ? ? H29 ? bmse000931 1 105 1 1 1 H29 H 1 1.703 ? ? 4 ? ? ? H29 ? bmse000931 1 106 1 1 1 H30 H 1 3.269 ? ? 4 ? ? ? H30 ? bmse000931 1 107 1 1 1 H30 H 1 2.912 ? ? 4 ? ? ? H30 ? bmse000931 1 108 1 1 1 H30 H 1 2.813 ? ? 4 ? ? ? H30 ? bmse000931 1 109 1 1 1 H30 H 1 2.658 ? ? 4 ? ? ? H30 ? bmse000931 1 110 1 1 1 H30 H 1 2.522 ? ? 4 ? ? ? H30 ? bmse000931 1 111 1 1 1 H30 H 1 2.348 ? ? 4 ? ? ? H30 ? bmse000931 1 112 1 1 1 H30 H 1 1.908 ? ? 4 ? ? ? H30 ? bmse000931 1 113 1 1 1 H30 H 1 1.703 ? ? 4 ? ? ? H30 ? bmse000931 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000931 1 1 6 bmse000931 1 1 14 bmse000931 1 1 22 bmse000931 1 2 2 bmse000931 1 2 7 bmse000931 1 2 15 bmse000931 1 2 23 bmse000931 1 3 3 bmse000931 1 3 8 bmse000931 1 3 16 bmse000931 1 3 24 bmse000931 1 4 4 bmse000931 1 4 9 bmse000931 1 4 17 bmse000931 1 4 25 bmse000931 1 5 5 bmse000931 1 5 10 bmse000931 1 5 18 bmse000931 1 5 26 bmse000931 1 6 29 bmse000931 1 6 34 bmse000931 1 6 39 bmse000931 1 7 30 bmse000931 1 7 35 bmse000931 1 7 40 bmse000931 1 8 31 bmse000931 1 8 36 bmse000931 1 8 41 bmse000931 1 9 32 bmse000931 1 9 37 bmse000931 1 9 42 bmse000931 1 10 33 bmse000931 1 10 38 bmse000931 1 10 43 bmse000931 1 11 44 bmse000931 1 11 52 bmse000931 1 11 60 bmse000931 1 11 68 bmse000931 1 11 79 bmse000931 1 11 87 bmse000931 1 11 98 bmse000931 1 11 106 bmse000931 1 12 45 bmse000931 1 12 53 bmse000931 1 12 61 bmse000931 1 12 69 bmse000931 1 12 80 bmse000931 1 12 88 bmse000931 1 12 99 bmse000931 1 12 107 bmse000931 1 13 46 bmse000931 1 13 54 bmse000931 1 13 62 bmse000931 1 13 70 bmse000931 1 13 81 bmse000931 1 13 89 bmse000931 1 13 100 bmse000931 1 13 108 bmse000931 1 14 47 bmse000931 1 14 55 bmse000931 1 14 63 bmse000931 1 14 71 bmse000931 1 14 82 bmse000931 1 14 90 bmse000931 1 14 101 bmse000931 1 14 109 bmse000931 1 15 48 bmse000931 1 15 56 bmse000931 1 15 64 bmse000931 1 15 72 bmse000931 1 15 83 bmse000931 1 15 91 bmse000931 1 15 102 bmse000931 1 15 110 bmse000931 1 16 49 bmse000931 1 16 57 bmse000931 1 16 65 bmse000931 1 16 73 bmse000931 1 16 84 bmse000931 1 16 92 bmse000931 1 16 103 bmse000931 1 16 111 bmse000931 1 17 50 bmse000931 1 17 58 bmse000931 1 17 66 bmse000931 1 17 74 bmse000931 1 17 85 bmse000931 1 17 93 bmse000931 1 17 104 bmse000931 1 17 112 bmse000931 1 18 51 bmse000931 1 18 59 bmse000931 1 18 67 bmse000931 1 18 75 bmse000931 1 18 86 bmse000931 1 18 94 bmse000931 1 18 105 bmse000931 1 18 113 bmse000931 1 19 76 bmse000931 1 19 95 bmse000931 1 20 77 bmse000931 1 20 96 bmse000931 1 21 78 bmse000931 1 21 97 bmse000931 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 bmse000931 _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 ? ? bmse000931 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 ? ? bmse000931 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000931 1 2 ? ? bmse000931 1 3 ? ? bmse000931 1 4 ? ? bmse000931 1 5 ? ? bmse000931 1 6 ? ? bmse000931 1 7 ? ? bmse000931 1 8 ? ? bmse000931 1 9 ? ? bmse000931 1 10 ? ? bmse000931 1 11 ? ? bmse000931 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 bmse000931 1 2 0.8 ? integration bmse000931 1 3 0.2 ? integration bmse000931 1 4 1.6 ? integration bmse000931 1 5 0.6 ? integration bmse000931 1 6 0.8 ? integration bmse000931 1 7 0.5 ? integration bmse000931 1 8 0.8 ? integration bmse000931 1 9 0.5 ? integration bmse000931 1 10 1.7 ? integration bmse000931 1 11 2.3 ? integration bmse000931 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.270 ? ? ? m bmse000931 1 2 1 3.760 ? ? ? t bmse000931 1 3 1 3.646 ? ? ? q bmse000931 1 4 1 3.269 ? ? ? t bmse000931 1 5 1 2.912 ? ? ? t bmse000931 1 6 1 2.813 ? ? ? dd bmse000931 1 7 1 2.658 ? ? ? dd bmse000931 1 8 1 2.522 ? ? ? dd bmse000931 1 9 1 2.348 ? ? ? dd bmse000931 1 10 1 1.908 ? ? ? m bmse000931 1 11 1 1.703 ? ? ? m bmse000931 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.270 ? ? ? 1 1 1 1 H25 ? bmse000931 1 1 1 ? ? 4.270 ? ? ? 1 1 1 1 H28 ? bmse000931 1 2 1 ? ? 3.760 ? ? ? 1 1 1 1 H25 ? bmse000931 1 2 1 ? ? 3.760 ? ? ? 1 1 1 1 H28 ? bmse000931 1 3 1 ? ? 3.646 ? ? ? 1 1 1 1 H25 ? bmse000931 1 3 1 ? ? 3.646 ? ? ? 1 1 1 1 H28 ? bmse000931 1 4 1 ? ? 3.269 ? ? ? 1 1 1 1 H21 ? bmse000931 1 4 1 ? ? 3.269 ? ? ? 1 1 1 1 H22 ? bmse000931 1 4 1 ? ? 3.269 ? ? ? 1 1 1 1 H23 ? bmse000931 1 4 1 ? ? 3.269 ? ? ? 1 1 1 1 H24 ? bmse000931 1 4 1 ? ? 3.269 ? ? ? 1 1 1 1 H26 ? bmse000931 1 4 1 ? ? 3.269 ? ? ? 1 1 1 1 H27 ? bmse000931 1 4 1 ? ? 3.269 ? ? ? 1 1 1 1 H29 ? bmse000931 1 4 1 ? ? 3.269 ? ? ? 1 1 1 1 H30 ? bmse000931 1 5 1 ? ? 2.912 ? ? ? 1 1 1 1 H21 ? bmse000931 1 5 1 ? ? 2.912 ? ? ? 1 1 1 1 H22 ? bmse000931 1 5 1 ? ? 2.912 ? ? ? 1 1 1 1 H23 ? bmse000931 1 5 1 ? ? 2.912 ? ? ? 1 1 1 1 H24 ? bmse000931 1 5 1 ? ? 2.912 ? ? ? 1 1 1 1 H26 ? bmse000931 1 5 1 ? ? 2.912 ? ? ? 1 1 1 1 H27 ? bmse000931 1 5 1 ? ? 2.912 ? ? ? 1 1 1 1 H29 ? bmse000931 1 5 1 ? ? 2.912 ? ? ? 1 1 1 1 H30 ? bmse000931 1 6 1 ? ? 2.813 ? ? ? 1 1 1 1 H21 ? bmse000931 1 6 1 ? ? 2.813 ? ? ? 1 1 1 1 H22 ? bmse000931 1 6 1 ? ? 2.813 ? ? ? 1 1 1 1 H23 ? bmse000931 1 6 1 ? ? 2.813 ? ? ? 1 1 1 1 H24 ? bmse000931 1 6 1 ? ? 2.813 ? ? ? 1 1 1 1 H26 ? bmse000931 1 6 1 ? ? 2.813 ? ? ? 1 1 1 1 H27 ? bmse000931 1 6 1 ? ? 2.813 ? ? ? 1 1 1 1 H29 ? bmse000931 1 6 1 ? ? 2.813 ? ? ? 1 1 1 1 H30 ? bmse000931 1 7 1 ? ? 2.658 ? ? ? 1 1 1 1 H21 ? bmse000931 1 7 1 ? ? 2.658 ? ? ? 1 1 1 1 H22 ? bmse000931 1 7 1 ? ? 2.658 ? ? ? 1 1 1 1 H23 ? bmse000931 1 7 1 ? ? 2.658 ? ? ? 1 1 1 1 H24 ? bmse000931 1 7 1 ? ? 2.658 ? ? ? 1 1 1 1 H26 ? bmse000931 1 7 1 ? ? 2.658 ? ? ? 1 1 1 1 H27 ? bmse000931 1 7 1 ? ? 2.658 ? ? ? 1 1 1 1 H29 ? bmse000931 1 7 1 ? ? 2.658 ? ? ? 1 1 1 1 H30 ? bmse000931 1 8 1 ? ? 2.522 ? ? ? 1 1 1 1 H21 ? bmse000931 1 8 1 ? ? 2.522 ? ? ? 1 1 1 1 H22 ? bmse000931 1 8 1 ? ? 2.522 ? ? ? 1 1 1 1 H23 ? bmse000931 1 8 1 ? ? 2.522 ? ? ? 1 1 1 1 H24 ? bmse000931 1 8 1 ? ? 2.522 ? ? ? 1 1 1 1 H26 ? bmse000931 1 8 1 ? ? 2.522 ? ? ? 1 1 1 1 H27 ? bmse000931 1 8 1 ? ? 2.522 ? ? ? 1 1 1 1 H29 ? bmse000931 1 8 1 ? ? 2.522 ? ? ? 1 1 1 1 H30 ? bmse000931 1 9 1 ? ? 2.348 ? ? ? 1 1 1 1 H21 ? bmse000931 1 9 1 ? ? 2.348 ? ? ? 1 1 1 1 H22 ? bmse000931 1 9 1 ? ? 2.348 ? ? ? 1 1 1 1 H23 ? bmse000931 1 9 1 ? ? 2.348 ? ? ? 1 1 1 1 H24 ? bmse000931 1 9 1 ? ? 2.348 ? ? ? 1 1 1 1 H26 ? bmse000931 1 9 1 ? ? 2.348 ? ? ? 1 1 1 1 H27 ? bmse000931 1 9 1 ? ? 2.348 ? ? ? 1 1 1 1 H29 ? bmse000931 1 9 1 ? ? 2.348 ? ? ? 1 1 1 1 H30 ? bmse000931 1 10 1 ? ? 1.908 ? ? ? 1 1 1 1 H21 ? bmse000931 1 10 1 ? ? 1.908 ? ? ? 1 1 1 1 H22 ? bmse000931 1 10 1 ? ? 1.908 ? ? ? 1 1 1 1 H23 ? bmse000931 1 10 1 ? ? 1.908 ? ? ? 1 1 1 1 H24 ? bmse000931 1 10 1 ? ? 1.908 ? ? ? 1 1 1 1 H26 ? bmse000931 1 10 1 ? ? 1.908 ? ? ? 1 1 1 1 H27 ? bmse000931 1 10 1 ? ? 1.908 ? ? ? 1 1 1 1 H29 ? bmse000931 1 10 1 ? ? 1.908 ? ? ? 1 1 1 1 H30 ? bmse000931 1 11 1 ? ? 1.703 ? ? ? 1 1 1 1 H21 ? bmse000931 1 11 1 ? ? 1.703 ? ? ? 1 1 1 1 H22 ? bmse000931 1 11 1 ? ? 1.703 ? ? ? 1 1 1 1 H23 ? bmse000931 1 11 1 ? ? 1.703 ? ? ? 1 1 1 1 H24 ? bmse000931 1 11 1 ? ? 1.703 ? ? ? 1 1 1 1 H26 ? bmse000931 1 11 1 ? ? 1.703 ? ? ? 1 1 1 1 H27 ? bmse000931 1 11 1 ? ? 1.703 ? ? ? 1 1 1 1 H29 ? bmse000931 1 11 1 ? ? 1.703 ? ? ? 1 1 1 1 H30 ? bmse000931 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 ? ? bmse000931 1 2 ? ? bmse000931 1 3 ? ? bmse000931 1 4 ? ? bmse000931 1 5 ? ? bmse000931 1 6 ? ? bmse000931 1 7 ? ? bmse000931 1 8 ? ? bmse000931 1 9 ? ? bmse000931 1 10 ? ? bmse000931 1 11 ? ? bmse000931 1 12 ? ? bmse000931 1 13 ? ? bmse000931 1 14 ? ? bmse000931 1 15 ? ? bmse000931 1 16 ? ? bmse000931 1 17 ? ? bmse000931 1 18 ? ? bmse000931 1 19 ? ? bmse000931 1 20 ? ? bmse000931 1 21 ? ? bmse000931 1 22 ? ? bmse000931 1 23 ? ? bmse000931 1 24 ? ? bmse000931 1 25 ? ? bmse000931 1 26 ? ? bmse000931 1 27 ? ? bmse000931 1 28 ? ? bmse000931 1 29 ? ? bmse000931 1 30 ? ? bmse000931 1 31 ? ? bmse000931 1 32 ? ? bmse000931 1 33 ? ? bmse000931 1 34 ? ? bmse000931 1 35 ? ? bmse000931 1 36 ? ? bmse000931 1 37 ? ? bmse000931 1 38 ? ? bmse000931 1 39 ? ? bmse000931 1 40 ? ? bmse000931 1 41 ? ? bmse000931 1 42 ? ? bmse000931 1 43 ? ? bmse000931 1 44 ? ? bmse000931 1 45 ? ? bmse000931 1 46 ? ? bmse000931 1 47 ? ? bmse000931 1 48 ? ? bmse000931 1 49 ? ? bmse000931 1 50 ? ? bmse000931 1 51 ? ? bmse000931 1 52 ? ? bmse000931 1 53 ? ? bmse000931 1 54 ? ? bmse000931 1 55 ? ? bmse000931 1 56 ? ? bmse000931 1 57 ? ? bmse000931 1 58 ? ? bmse000931 1 59 ? ? bmse000931 1 60 ? ? bmse000931 1 61 ? ? bmse000931 1 62 ? ? bmse000931 1 63 ? ? bmse000931 1 64 ? ? bmse000931 1 65 ? ? bmse000931 1 66 ? ? bmse000931 1 67 ? ? bmse000931 1 68 ? ? bmse000931 1 69 ? ? bmse000931 1 70 ? ? bmse000931 1 71 ? ? bmse000931 1 72 ? ? bmse000931 1 73 ? ? bmse000931 1 74 ? ? bmse000931 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 2.98 ? Height bmse000931 1 2 0.56 ? Height bmse000931 1 3 0.60 ? Height bmse000931 1 4 0.62 ? Height bmse000931 1 5 0.59 ? Height bmse000931 1 6 0.74 ? Height bmse000931 1 7 0.83 ? Height bmse000931 1 8 0.85 ? Height bmse000931 1 9 0.78 ? Height bmse000931 1 10 1.00 ? Height bmse000931 1 11 1.86 ? Height bmse000931 1 12 0.98 ? Height bmse000931 1 13 0.20 ? Height bmse000931 1 14 0.53 ? Height bmse000931 1 15 0.53 ? Height bmse000931 1 16 0.19 ? Height bmse000931 1 17 0.50 ? Height bmse000931 1 18 1.45 ? Height bmse000931 1 19 3.23 ? Height bmse000931 1 20 1.54 ? Height bmse000931 1 21 0.87 ? Height bmse000931 1 22 0.28 ? Height bmse000931 1 23 0.83 ? Height bmse000931 1 24 0.30 ? Height bmse000931 1 25 0.93 ? Height bmse000931 1 26 1.01 ? Height bmse000931 1 27 1.11 ? Height bmse000931 1 28 1.35 ? Height bmse000931 1 29 1.26 ? Height bmse000931 1 30 0.91 ? Height bmse000931 1 31 0.93 ? Height bmse000931 1 32 1.10 ? Height bmse000931 1 33 1.10 ? Height bmse000931 1 34 0.66 ? Height bmse000931 1 35 0.66 ? Height bmse000931 1 36 0.56 ? Height bmse000931 1 37 0.53 ? Height bmse000931 1 38 1.05 ? Height bmse000931 1 39 1.02 ? Height bmse000931 1 40 0.86 ? Height bmse000931 1 41 0.85 ? Height bmse000931 1 42 0.18 ? Height bmse000931 1 43 0.16 ? Height bmse000931 1 44 0.35 ? Height bmse000931 1 45 0.25 ? Height bmse000931 1 46 0.66 ? Height bmse000931 1 47 0.74 ? Height bmse000931 1 48 0.76 ? Height bmse000931 1 49 0.92 ? Height bmse000931 1 50 0.59 ? Height bmse000931 1 51 0.72 ? Height bmse000931 1 52 0.44 ? Height bmse000931 1 53 0.21 ? Height bmse000931 1 54 0.24 ? Height bmse000931 1 55 0.23 ? Height bmse000931 1 56 0.37 ? Height bmse000931 1 57 0.39 ? Height bmse000931 1 58 0.62 ? Height bmse000931 1 59 0.37 ? Height bmse000931 1 60 0.69 ? Height bmse000931 1 61 0.38 ? Height bmse000931 1 62 0.57 ? Height bmse000931 1 63 0.37 ? Height bmse000931 1 64 0.40 ? Height bmse000931 1 65 0.44 ? Height bmse000931 1 66 0.32 ? Height bmse000931 1 67 0.20 ? Height bmse000931 1 68 0.38 ? Height bmse000931 1 69 0.49 ? Height bmse000931 1 70 0.41 ? Height bmse000931 1 71 0.39 ? Height bmse000931 1 72 0.29 ? Height bmse000931 1 73 0.31 ? Height bmse000931 1 74 0.18 ? Height bmse000931 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.8455 ? bmse000931 1 2 1 4.3022 ? bmse000931 1 3 1 4.2962 ? bmse000931 1 4 1 4.2816 ? bmse000931 1 5 1 4.2757 ? bmse000931 1 6 1 4.2601 ? bmse000931 1 7 1 4.2534 ? bmse000931 1 8 1 4.2407 ? bmse000931 1 9 1 4.2339 ? bmse000931 1 10 1 3.7719 ? bmse000931 1 11 1 3.7596 ? bmse000931 1 12 1 3.7475 ? bmse000931 1 13 1 3.6634 ? bmse000931 1 14 1 3.6492 ? bmse000931 1 15 1 3.6350 ? bmse000931 1 16 1 3.6209 ? bmse000931 1 17 1 3.3412 ? bmse000931 1 18 1 3.2832 ? bmse000931 1 19 1 3.2696 ? bmse000931 1 20 1 3.2560 ? bmse000931 1 21 1 2.9260 ? bmse000931 1 22 1 2.9152 ? bmse000931 1 23 1 2.9103 ? bmse000931 1 24 1 2.9044 ? bmse000931 1 25 1 2.8943 ? bmse000931 1 26 1 2.8331 ? bmse000931 1 27 1 2.8263 ? bmse000931 1 28 1 2.8007 ? bmse000931 1 29 1 2.7940 ? bmse000931 1 30 1 2.6761 ? bmse000931 1 31 1 2.6702 ? bmse000931 1 32 1 2.6454 ? bmse000931 1 33 1 2.6394 ? bmse000931 1 34 1 2.5473 ? bmse000931 1 35 1 2.5278 ? bmse000931 1 36 1 2.5150 ? bmse000931 1 37 1 2.4955 ? bmse000931 1 38 1 2.3743 ? bmse000931 1 39 1 2.3538 ? bmse000931 1 40 1 2.3436 ? bmse000931 1 41 1 2.3230 ? bmse000931 1 42 1 1.9557 ? bmse000931 1 43 1 1.9445 ? bmse000931 1 44 1 1.9386 ? bmse000931 1 45 1 1.9339 ? bmse000931 1 46 1 1.9271 ? bmse000931 1 47 1 1.9167 ? bmse000931 1 48 1 1.9109 ? bmse000931 1 49 1 1.9051 ? bmse000931 1 50 1 1.8986 ? bmse000931 1 51 1 1.8904 ? bmse000931 1 52 1 1.8778 ? bmse000931 1 53 1 1.8613 ? bmse000931 1 54 1 1.7902 ? bmse000931 1 55 1 1.7797 ? bmse000931 1 56 1 1.7738 ? bmse000931 1 57 1 1.7662 ? bmse000931 1 58 1 1.7570 ? bmse000931 1 59 1 1.7486 ? bmse000931 1 60 1 1.7404 ? bmse000931 1 61 1 1.7349 ? bmse000931 1 62 1 1.7253 ? bmse000931 1 63 1 1.7190 ? bmse000931 1 64 1 1.7144 ? bmse000931 1 65 1 1.7050 ? bmse000931 1 66 1 1.6927 ? bmse000931 1 67 1 1.6864 ? bmse000931 1 68 1 1.6731 ? bmse000931 1 69 1 1.6611 ? bmse000931 1 70 1 1.6474 ? bmse000931 1 71 1 1.6385 ? bmse000931 1 72 1 1.6337 ? bmse000931 1 73 1 1.6250 ? bmse000931 1 74 1 1.6118 ? bmse000931 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 bmse000931 _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 ? ? bmse000931 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 ? ? bmse000931 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000931 2 2 ? ? bmse000931 2 3 ? ? bmse000931 2 4 ? ? bmse000931 2 5 ? ? bmse000931 2 6 ? ? bmse000931 2 7 ? ? bmse000931 2 8 ? ? bmse000931 2 9 ? ? bmse000931 2 10 ? ? bmse000931 2 11 ? ? bmse000931 2 12 ? ? bmse000931 2 13 ? ? bmse000931 2 14 ? ? bmse000931 2 15 ? ? bmse000931 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 1 183.808 ? ? ? ? bmse000931 2 2 1 182.587 ? ? ? ? bmse000931 2 3 1 181.646 ? ? ? ? bmse000931 2 4 1 179.898 ? ? ? ? bmse000931 2 5 1 177.289 ? ? ? ? bmse000931 2 6 1 158.566 ? ? ? ? bmse000931 2 7 1 138.072 ? ? ? ? bmse000931 2 8 1 73.082 ? ? ? ? bmse000931 2 9 1 57.787 ? ? ? ? bmse000931 2 10 1 56.995 ? ? ? ? bmse000931 2 11 1 45.348 ? ? ? ? bmse000931 2 12 1 43.381 ? ? ? ? bmse000931 2 13 1 43.298 ? ? ? ? bmse000931 2 14 1 30.325 ? ? ? ? bmse000931 2 15 1 26.665 ? ? ? ? bmse000931 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 ? ? 183.808 ? ? ? 1 1 1 1 C18 ? bmse000931 2 1 1 ? ? 183.808 ? ? ? 1 1 1 1 C19 ? bmse000931 2 1 1 ? ? 183.808 ? ? ? 1 1 1 1 C20 ? bmse000931 2 2 1 ? ? 182.587 ? ? ? 1 1 1 1 C18 ? bmse000931 2 2 1 ? ? 182.587 ? ? ? 1 1 1 1 C19 ? bmse000931 2 2 1 ? ? 182.587 ? ? ? 1 1 1 1 C20 ? bmse000931 2 3 1 ? ? 181.646 ? ? ? 1 1 1 1 C18 ? bmse000931 2 3 1 ? ? 181.646 ? ? ? 1 1 1 1 C19 ? bmse000931 2 3 1 ? ? 181.646 ? ? ? 1 1 1 1 C20 ? bmse000931 2 4 1 ? ? 179.898 ? ? ? 1 1 1 1 C18 ? bmse000931 2 4 1 ? ? 179.898 ? ? ? 1 1 1 1 C19 ? bmse000931 2 4 1 ? ? 179.898 ? ? ? 1 1 1 1 C20 ? bmse000931 2 5 1 ? ? 177.289 ? ? ? 1 1 1 1 C18 ? bmse000931 2 5 1 ? ? 177.289 ? ? ? 1 1 1 1 C19 ? bmse000931 2 5 1 ? ? 177.289 ? ? ? 1 1 1 1 C20 ? bmse000931 2 6 1 ? ? 158.566 ? ? ? 1 1 1 1 C17 ? bmse000931 2 7 1 ? ? 138.072 ? ? ? 1 1 1 1 C17 ? bmse000931 2 8 1 ? ? 73.082 ? ? ? 1 1 1 1 C13 ? bmse000931 2 8 1 ? ? 73.082 ? ? ? 1 1 1 1 C15 ? bmse000931 2 9 1 ? ? 57.787 ? ? ? 1 1 1 1 C13 ? bmse000931 2 9 1 ? ? 57.787 ? ? ? 1 1 1 1 C15 ? bmse000931 2 10 1 ? ? 56.995 ? ? ? 1 1 1 1 C13 ? bmse000931 2 10 1 ? ? 56.995 ? ? ? 1 1 1 1 C15 ? bmse000931 2 11 1 ? ? 45.348 ? ? ? 1 1 1 1 C11 ? bmse000931 2 11 1 ? ? 45.348 ? ? ? 1 1 1 1 C12 ? bmse000931 2 11 1 ? ? 45.348 ? ? ? 1 1 1 1 C14 ? bmse000931 2 11 1 ? ? 45.348 ? ? ? 1 1 1 1 C16 ? bmse000931 2 12 1 ? ? 43.381 ? ? ? 1 1 1 1 C11 ? bmse000931 2 12 1 ? ? 43.381 ? ? ? 1 1 1 1 C12 ? bmse000931 2 12 1 ? ? 43.381 ? ? ? 1 1 1 1 C14 ? bmse000931 2 12 1 ? ? 43.381 ? ? ? 1 1 1 1 C16 ? bmse000931 2 13 1 ? ? 43.298 ? ? ? 1 1 1 1 C11 ? bmse000931 2 13 1 ? ? 43.298 ? ? ? 1 1 1 1 C12 ? bmse000931 2 13 1 ? ? 43.298 ? ? ? 1 1 1 1 C14 ? bmse000931 2 13 1 ? ? 43.298 ? ? ? 1 1 1 1 C16 ? bmse000931 2 14 1 ? ? 30.325 ? ? ? 1 1 1 1 C11 ? bmse000931 2 14 1 ? ? 30.325 ? ? ? 1 1 1 1 C12 ? bmse000931 2 14 1 ? ? 30.325 ? ? ? 1 1 1 1 C14 ? bmse000931 2 14 1 ? ? 30.325 ? ? ? 1 1 1 1 C16 ? bmse000931 2 15 1 ? ? 26.665 ? ? ? 1 1 1 1 C11 ? bmse000931 2 15 1 ? ? 26.665 ? ? ? 1 1 1 1 C12 ? bmse000931 2 15 1 ? ? 26.665 ? ? ? 1 1 1 1 C14 ? bmse000931 2 15 1 ? ? 26.665 ? ? ? 1 1 1 1 C16 ? bmse000931 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 ? ? bmse000931 2 2 ? ? bmse000931 2 3 ? ? bmse000931 2 4 ? ? bmse000931 2 5 ? ? bmse000931 2 6 ? ? bmse000931 2 7 ? ? bmse000931 2 8 ? ? bmse000931 2 9 ? ? bmse000931 2 10 ? ? bmse000931 2 11 ? ? bmse000931 2 12 ? ? bmse000931 2 13 ? ? bmse000931 2 14 ? ? bmse000931 2 15 ? ? bmse000931 2 16 ? ? bmse000931 2 17 ? ? bmse000931 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 2.96 ? Height bmse000931 2 2 2.89 ? Height bmse000931 2 3 6.91 ? Height bmse000931 2 4 4.98 ? Height bmse000931 2 5 5.80 ? Height bmse000931 2 6 3.93 ? Height bmse000931 2 7 1.20 ? Height bmse000931 2 8 9.18 ? Height bmse000931 2 9 2.14 ? Height bmse000931 2 10 7.44 ? Height bmse000931 2 11 4.47 ? Height bmse000931 2 12 11.39 ? Height bmse000931 2 13 8.30 ? Height bmse000931 2 14 6.42 ? Height bmse000931 2 15 4.14 ? Height bmse000931 2 16 9.43 ? Height bmse000931 2 17 9.79 ? Height bmse000931 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 1 183.8080 ? bmse000931 2 2 1 182.5865 ? bmse000931 2 3 1 181.6459 ? bmse000931 2 4 1 179.8975 ? bmse000931 2 5 1 177.2892 ? bmse000931 2 6 1 158.5657 ? bmse000931 2 7 1 138.0721 ? bmse000931 2 8 1 73.0815 ? bmse000931 2 9 1 60.1621 ? bmse000931 2 10 1 57.7872 ? bmse000931 2 11 1 57.0837 ? bmse000931 2 12 1 56.9952 ? bmse000931 2 13 1 45.3477 ? bmse000931 2 14 1 43.3806 ? bmse000931 2 15 1 43.2979 ? bmse000931 2 16 1 30.3247 ? bmse000931 2 17 1 26.6652 ? bmse000931 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 bmse000931 _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 ? ? bmse000931 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 ? ? bmse000931 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000931 3 2 ? ? bmse000931 3 3 ? ? bmse000931 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 73.089 ? ? ? ? bmse000931 3 2 1 57.791 ? ? ? ? bmse000931 3 3 1 57.000 ? ? ? ? bmse000931 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 ? ? 73.089 ? ? ? 1 1 1 1 C13 ? bmse000931 3 1 1 ? ? 73.089 ? ? ? 1 1 1 1 C15 ? bmse000931 3 2 1 ? ? 57.791 ? ? ? 1 1 1 1 C13 ? bmse000931 3 2 1 ? ? 57.791 ? ? ? 1 1 1 1 C15 ? bmse000931 3 3 1 ? ? 57.000 ? ? ? 1 1 1 1 C13 ? bmse000931 3 3 1 ? ? 57.000 ? ? ? 1 1 1 1 C15 ? bmse000931 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 bmse000931 _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 ? ? bmse000931 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 ? ? bmse000931 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000931 4 2 ? ? bmse000931 4 3 ? ? bmse000931 4 4 ? ? bmse000931 4 5 ? ? bmse000931 4 6 ? ? bmse000931 4 7 ? ? bmse000931 4 8 ? ? bmse000931 4 9 ? ? bmse000931 4 10 ? ? bmse000931 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 73.081 ? positive ? ? bmse000931 4 2 1 57.783 ? positive ? ? bmse000931 4 3 1 56.992 ? positive ? ? bmse000931 4 4 1 45.347 ? negative ? ? bmse000931 4 5 1 43.378 ? negative ? ? bmse000931 4 6 1 43.294 ? negative ? ? bmse000931 4 7 1 30.323 ? negative ? ? bmse000931 4 8 1 26.660 ? negative ? ? bmse000931 4 9 1 21.823 ? negative ? ? bmse000931 4 10 1 17.691 ? negative ? ? bmse000931 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 ? ? 73.081 ? ? ? 1 1 1 1 C13 ? bmse000931 4 1 1 ? ? 73.081 ? ? ? 1 1 1 1 C15 ? bmse000931 4 2 1 ? ? 57.783 ? ? ? 1 1 1 1 C13 ? bmse000931 4 2 1 ? ? 57.783 ? ? ? 1 1 1 1 C15 ? bmse000931 4 3 1 ? ? 56.992 ? ? ? 1 1 1 1 C13 ? bmse000931 4 3 1 ? ? 56.992 ? ? ? 1 1 1 1 C15 ? bmse000931 4 4 1 ? ? 45.347 ? ? ? 1 1 1 1 C11 ? bmse000931 4 4 1 ? ? 45.347 ? ? ? 1 1 1 1 C12 ? bmse000931 4 4 1 ? ? 45.347 ? ? ? 1 1 1 1 C14 ? bmse000931 4 4 1 ? ? 45.347 ? ? ? 1 1 1 1 C16 ? bmse000931 4 5 1 ? ? 43.378 ? ? ? 1 1 1 1 C11 ? bmse000931 4 5 1 ? ? 43.378 ? ? ? 1 1 1 1 C12 ? bmse000931 4 5 1 ? ? 43.378 ? ? ? 1 1 1 1 C14 ? bmse000931 4 5 1 ? ? 43.378 ? ? ? 1 1 1 1 C16 ? bmse000931 4 6 1 ? ? 43.294 ? ? ? 1 1 1 1 C11 ? bmse000931 4 6 1 ? ? 43.294 ? ? ? 1 1 1 1 C12 ? bmse000931 4 6 1 ? ? 43.294 ? ? ? 1 1 1 1 C14 ? bmse000931 4 6 1 ? ? 43.294 ? ? ? 1 1 1 1 C16 ? bmse000931 4 7 1 ? ? 30.323 ? ? ? 1 1 1 1 C11 ? bmse000931 4 7 1 ? ? 30.323 ? ? ? 1 1 1 1 C12 ? bmse000931 4 7 1 ? ? 30.323 ? ? ? 1 1 1 1 C14 ? bmse000931 4 7 1 ? ? 30.323 ? ? ? 1 1 1 1 C16 ? bmse000931 4 8 1 ? ? 26.660 ? ? ? 1 1 1 1 C11 ? bmse000931 4 8 1 ? ? 26.660 ? ? ? 1 1 1 1 C12 ? bmse000931 4 8 1 ? ? 26.660 ? ? ? 1 1 1 1 C14 ? bmse000931 4 8 1 ? ? 26.660 ? ? ? 1 1 1 1 C16 ? bmse000931 4 9 1 ? ? 21.823 ? ? ? 1 1 1 1 C11 ? bmse000931 4 9 1 ? ? 21.823 ? ? ? 1 1 1 1 C12 ? bmse000931 4 9 1 ? ? 21.823 ? ? ? 1 1 1 1 C14 ? bmse000931 4 9 1 ? ? 21.823 ? ? ? 1 1 1 1 C16 ? bmse000931 4 10 1 ? ? 17.691 ? ? ? 1 1 1 1 C11 ? bmse000931 4 10 1 ? ? 17.691 ? ? ? 1 1 1 1 C12 ? bmse000931 4 10 1 ? ? 17.691 ? ? ? 1 1 1 1 C14 ? bmse000931 4 10 1 ? ? 17.691 ? ? ? 1 1 1 1 C16 ? bmse000931 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 bmse000931 _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 ? ? bmse000931 5 2 C 13 "Full C" ? 20819.9001010167 ? ? bmse000931 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 ? ? bmse000931 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000931 5 2 ? ? bmse000931 5 3 ? ? bmse000931 5 4 ? ? bmse000931 5 5 ? ? bmse000931 5 6 ? ? bmse000931 5 7 ? ? bmse000931 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.249 ? ? ? 1JCH bmse000931 5 1 2 57.85 ? ? ? 1JCH bmse000931 5 2 1 3.754 ? ? ? 1JCH bmse000931 5 2 2 57.13 ? ? ? 1JCH bmse000931 5 3 1 3.269 ? ? ? 1JCH bmse000931 5 3 2 43.48 ? ? ? 1JCH bmse000931 5 4 1 2.823 ? ? ? 1JCH bmse000931 5 4 2 43.39 ? ? ? 1JCH bmse000931 5 5 1 2.526 ? ? ? 1JCH bmse000931 5 5 2 43.41 ? ? ? 1JCH bmse000931 5 6 1 1.910 ? ? ? 1JCH bmse000931 5 6 2 30.42 ? ? ? 1JCH bmse000931 5 7 1 1.688 ? ? ? 1JCH bmse000931 5 7 2 26.59 ? ? ? 1JCH bmse000931 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.249 ? ? ? 1 1 1 1 H25 ? bmse000931 5 1 1 ? ? 4.249 ? ? ? 1 1 1 1 H28 ? bmse000931 5 1 2 ? ? 57.85 ? ? ? 1 1 1 1 C13 ? bmse000931 5 1 2 ? ? 57.85 ? ? ? 1 1 1 1 C15 ? bmse000931 5 2 1 ? ? 3.754 ? ? ? 1 1 1 1 H25 ? bmse000931 5 2 1 ? ? 3.754 ? ? ? 1 1 1 1 H28 ? bmse000931 5 2 2 ? ? 57.13 ? ? ? 1 1 1 1 C13 ? bmse000931 5 2 2 ? ? 57.13 ? ? ? 1 1 1 1 C15 ? bmse000931 5 3 1 ? ? 3.269 ? ? ? 1 1 1 1 H21 ? bmse000931 5 3 1 ? ? 3.269 ? ? ? 1 1 1 1 H22 ? bmse000931 5 3 1 ? ? 3.269 ? ? ? 1 1 1 1 H23 ? bmse000931 5 3 1 ? ? 3.269 ? ? ? 1 1 1 1 H24 ? bmse000931 5 3 1 ? ? 3.269 ? ? ? 1 1 1 1 H26 ? bmse000931 5 3 1 ? ? 3.269 ? ? ? 1 1 1 1 H27 ? bmse000931 5 3 1 ? ? 3.269 ? ? ? 1 1 1 1 H29 ? bmse000931 5 3 1 ? ? 3.269 ? ? ? 1 1 1 1 H30 ? bmse000931 5 3 2 ? ? 43.48 ? ? ? 1 1 1 1 C11 ? bmse000931 5 3 2 ? ? 43.48 ? ? ? 1 1 1 1 C12 ? bmse000931 5 3 2 ? ? 43.48 ? ? ? 1 1 1 1 C14 ? bmse000931 5 3 2 ? ? 43.48 ? ? ? 1 1 1 1 C16 ? bmse000931 5 4 1 ? ? 2.823 ? ? ? 1 1 1 1 H21 ? bmse000931 5 4 1 ? ? 2.823 ? ? ? 1 1 1 1 H22 ? bmse000931 5 4 1 ? ? 2.823 ? ? ? 1 1 1 1 H23 ? bmse000931 5 4 1 ? ? 2.823 ? ? ? 1 1 1 1 H24 ? bmse000931 5 4 1 ? ? 2.823 ? ? ? 1 1 1 1 H26 ? bmse000931 5 4 1 ? ? 2.823 ? ? ? 1 1 1 1 H27 ? bmse000931 5 4 1 ? ? 2.823 ? ? ? 1 1 1 1 H29 ? bmse000931 5 4 1 ? ? 2.823 ? ? ? 1 1 1 1 H30 ? bmse000931 5 4 2 ? ? 43.39 ? ? ? 1 1 1 1 C11 ? bmse000931 5 4 2 ? ? 43.39 ? ? ? 1 1 1 1 C12 ? bmse000931 5 4 2 ? ? 43.39 ? ? ? 1 1 1 1 C14 ? bmse000931 5 4 2 ? ? 43.39 ? ? ? 1 1 1 1 C16 ? bmse000931 5 5 1 ? ? 2.526 ? ? ? 1 1 1 1 H21 ? bmse000931 5 5 1 ? ? 2.526 ? ? ? 1 1 1 1 H22 ? bmse000931 5 5 1 ? ? 2.526 ? ? ? 1 1 1 1 H23 ? bmse000931 5 5 1 ? ? 2.526 ? ? ? 1 1 1 1 H24 ? bmse000931 5 5 1 ? ? 2.526 ? ? ? 1 1 1 1 H26 ? bmse000931 5 5 1 ? ? 2.526 ? ? ? 1 1 1 1 H27 ? bmse000931 5 5 1 ? ? 2.526 ? ? ? 1 1 1 1 H29 ? bmse000931 5 5 1 ? ? 2.526 ? ? ? 1 1 1 1 H30 ? bmse000931 5 5 2 ? ? 43.41 ? ? ? 1 1 1 1 C11 ? bmse000931 5 5 2 ? ? 43.41 ? ? ? 1 1 1 1 C12 ? bmse000931 5 5 2 ? ? 43.41 ? ? ? 1 1 1 1 C14 ? bmse000931 5 5 2 ? ? 43.41 ? ? ? 1 1 1 1 C16 ? bmse000931 5 6 1 ? ? 1.910 ? ? ? 1 1 1 1 H21 ? bmse000931 5 6 1 ? ? 1.910 ? ? ? 1 1 1 1 H22 ? bmse000931 5 6 1 ? ? 1.910 ? ? ? 1 1 1 1 H23 ? bmse000931 5 6 1 ? ? 1.910 ? ? ? 1 1 1 1 H24 ? bmse000931 5 6 1 ? ? 1.910 ? ? ? 1 1 1 1 H26 ? bmse000931 5 6 1 ? ? 1.910 ? ? ? 1 1 1 1 H27 ? bmse000931 5 6 1 ? ? 1.910 ? ? ? 1 1 1 1 H29 ? bmse000931 5 6 1 ? ? 1.910 ? ? ? 1 1 1 1 H30 ? bmse000931 5 6 2 ? ? 30.42 ? ? ? 1 1 1 1 C11 ? bmse000931 5 6 2 ? ? 30.42 ? ? ? 1 1 1 1 C12 ? bmse000931 5 6 2 ? ? 30.42 ? ? ? 1 1 1 1 C14 ? bmse000931 5 6 2 ? ? 30.42 ? ? ? 1 1 1 1 C16 ? bmse000931 5 7 1 ? ? 1.688 ? ? ? 1 1 1 1 H21 ? bmse000931 5 7 1 ? ? 1.688 ? ? ? 1 1 1 1 H22 ? bmse000931 5 7 1 ? ? 1.688 ? ? ? 1 1 1 1 H23 ? bmse000931 5 7 1 ? ? 1.688 ? ? ? 1 1 1 1 H24 ? bmse000931 5 7 1 ? ? 1.688 ? ? ? 1 1 1 1 H26 ? bmse000931 5 7 1 ? ? 1.688 ? ? ? 1 1 1 1 H27 ? bmse000931 5 7 1 ? ? 1.688 ? ? ? 1 1 1 1 H29 ? bmse000931 5 7 1 ? ? 1.688 ? ? ? 1 1 1 1 H30 ? bmse000931 5 7 2 ? ? 26.59 ? ? ? 1 1 1 1 C11 ? bmse000931 5 7 2 ? ? 26.59 ? ? ? 1 1 1 1 C12 ? bmse000931 5 7 2 ? ? 26.59 ? ? ? 1 1 1 1 C14 ? bmse000931 5 7 2 ? ? 26.59 ? ? ? 1 1 1 1 C16 ? bmse000931 5 stop_ save_