data_bmse000931 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000931 _Entry.BMRB_internal_directory_name argininosuccinic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _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 2012-03-13 update BMRB 'Updating or adding transitions and assignments - again' bmse000931 3 2012-07-24 2012-03-13 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000931 4 2012-09-13 2012-03-13 update BMRB 'Added PubChem SID 144080932 to database loop' bmse000931 5 2012-10-17 2012-03-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000931 6 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000931 7 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000931 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _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_ ############################################# # Molecular system (assembly) description # ############################################# 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.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.Entry_ID _Entity_assembly.Assembly_ID 1 'Argininosuccinic acid' 1 $Argininosuccinic-acid yes native no no bmse000931 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Argininosuccinic-acid _Entity.Sf_category entity _Entity.Sf_framecode Argininosuccinic-acid _Entity.Entry_ID bmse000931 _Entity.ID 1 _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_ #################### # Natural source # #################### 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.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Argininosuccinic-acid 'not applicable' bmse000931 1 stop_ save_ ######################### # Experimental source # ######################### 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Argininosuccinic-acid 'chemical synthesis' bmse000931 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# 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.InChI_code InChI=1S/C10H19N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6,13-14H,1-4,11-12H2,(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1 _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 bmse000931.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000931.mol _Chem_comp.Struct_file_format mol 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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; 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 ; INCHI na na bmse000931 1 InChI=1S/C10H19N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6,13-14H,1-4,11-12H2,(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1 INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O17 O 8.5991 -3.3450 1 bmse000931 1 O18 O 9.4651 -1.8450 2 bmse000931 1 O19 O 2.5369 2.1550 3 bmse000931 1 O20 O 3.4030 3.6550 4 bmse000931 1 O15 O 3.4030 -0.3450 5 bmse000931 1 O16 O 2.5369 1.1550 6 bmse000931 1 N14 N 5.1350 2.6550 7 bmse000931 1 N13 N 6.0010 1.1550 8 bmse000931 1 N11 N 6.8671 -2.3450 9 bmse000931 1 N12 N 6.8671 2.6550 10 bmse000931 1 C2 C 7.7331 -0.8450 11 bmse000931 1 C1 C 6.8671 -0.3450 12 bmse000931 1 C5 C 7.7331 -1.8450 13 bmse000931 1 C3 C 6.8671 0.6550 14 bmse000931 1 C6 C 4.2690 2.1550 15 bmse000931 1 C4 C 4.2690 1.1550 16 bmse000931 1 C10 C 6.0010 2.1550 17 bmse000931 1 C8 C 8.5991 -2.3450 18 bmse000931 1 C9 C 3.4030 2.6550 19 bmse000931 1 C7 C 3.4030 0.6550 20 bmse000931 1 H23 H 8.3437 -0.9527 21 bmse000931 1 H24 H 7.9451 -0.2624 22 bmse000931 1 H21 H 6.2565 -0.2373 23 bmse000931 1 H22 H 6.6550 -0.9276 24 bmse000931 1 H29 H 7.7331 -2.4650 25 bmse000931 1 H25 H 7.4776 0.5473 26 bmse000931 1 H26 H 7.0791 1.2376 27 bmse000931 1 H30 H 4.2690 2.7750 28 bmse000931 1 H27 H 4.4810 0.5724 29 bmse000931 1 H28 H 4.8796 1.2627 30 bmse000931 1 H35 H 5.1350 3.2750 31 bmse000931 1 H31 H 6.8671 -2.9650 32 bmse000931 1 H32 H 6.3301 -2.0350 33 bmse000931 1 H33 H 7.4040 2.3450 34 bmse000931 1 H34 H 6.8671 3.2750 35 bmse000931 1 H37 H 9.1360 -3.6550 36 bmse000931 1 H38 H 2.0000 2.4650 37 bmse000931 1 H36 H 2.8660 -0.6550 38 bmse000931 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O17 O1 BMRB bmse000931 1 O18 O2 BMRB bmse000931 1 O19 O3 BMRB bmse000931 1 O20 O4 BMRB bmse000931 1 O15 O5 BMRB bmse000931 1 O16 O6 BMRB bmse000931 1 N14 N7 BMRB bmse000931 1 N13 N8 BMRB bmse000931 1 N11 N9 BMRB bmse000931 1 N12 N10 BMRB bmse000931 1 C2 C11 BMRB bmse000931 1 C1 C12 BMRB bmse000931 1 C5 C13 BMRB bmse000931 1 C3 C14 BMRB bmse000931 1 C6 C15 BMRB bmse000931 1 C4 C16 BMRB bmse000931 1 C10 C17 BMRB bmse000931 1 C8 C18 BMRB bmse000931 1 C9 C19 BMRB bmse000931 1 C7 C20 BMRB bmse000931 1 H23 H21 BMRB bmse000931 1 H24 H22 BMRB bmse000931 1 H21 H23 BMRB bmse000931 1 H22 H24 BMRB bmse000931 1 H29 H25 BMRB bmse000931 1 H25 H26 BMRB bmse000931 1 H26 H27 BMRB bmse000931 1 H30 H28 BMRB bmse000931 1 H27 H29 BMRB bmse000931 1 H28 H30 BMRB bmse000931 1 H35 H31 BMRB bmse000931 1 H31 H32 BMRB bmse000931 1 H32 H33 BMRB bmse000931 1 H33 H34 BMRB bmse000931 1 H34 H35 BMRB bmse000931 1 H37 H36 BMRB bmse000931 1 H38 H37 BMRB bmse000931 1 H36 H38 BMRB bmse000931 1 O17 O17 ALATIS bmse000931 1 O18 O18 ALATIS bmse000931 1 O19 O19 ALATIS bmse000931 1 O20 O20 ALATIS bmse000931 1 O15 O15 ALATIS bmse000931 1 O16 O16 ALATIS bmse000931 1 N14 N14 ALATIS bmse000931 1 N13 N13 ALATIS bmse000931 1 N11 N11 ALATIS bmse000931 1 N12 N12 ALATIS bmse000931 1 C2 C2 ALATIS bmse000931 1 C1 C1 ALATIS bmse000931 1 C5 C5 ALATIS bmse000931 1 C3 C3 ALATIS bmse000931 1 C6 C6 ALATIS bmse000931 1 C4 C4 ALATIS bmse000931 1 C10 C10 ALATIS bmse000931 1 C8 C8 ALATIS bmse000931 1 C9 C9 ALATIS bmse000931 1 C7 C7 ALATIS bmse000931 1 H23 H23 ALATIS bmse000931 1 H24 H24 ALATIS bmse000931 1 H21 H21 ALATIS bmse000931 1 H22 H22 ALATIS bmse000931 1 H29 H29 ALATIS bmse000931 1 H25 H25 ALATIS bmse000931 1 H26 H26 ALATIS bmse000931 1 H30 H30 ALATIS bmse000931 1 H27 H27 ALATIS bmse000931 1 H28 H28 ALATIS bmse000931 1 H35 H35 ALATIS bmse000931 1 H31 H31 ALATIS bmse000931 1 H32 H32 ALATIS bmse000931 1 H33 H33 ALATIS bmse000931 1 H34 H34 ALATIS bmse000931 1 H37 H37 ALATIS bmse000931 1 H38 H38 ALATIS bmse000931 1 H36 H36 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O17 C8 bmse000931 1 2 covalent SING O17 H37 bmse000931 1 3 covalent DOUB O18 C8 bmse000931 1 4 covalent SING O19 C9 bmse000931 1 5 covalent SING O19 H38 bmse000931 1 6 covalent DOUB O20 C9 bmse000931 1 7 covalent SING O15 C7 bmse000931 1 8 covalent SING O15 H36 bmse000931 1 9 covalent DOUB O16 C7 bmse000931 1 10 covalent SING C6 N14 bmse000931 1 11 covalent SING N14 C10 bmse000931 1 12 covalent SING N14 H35 bmse000931 1 13 covalent SING N13 C3 bmse000931 1 14 covalent DOUB N13 C10 bmse000931 1 15 covalent SING C5 N11 bmse000931 1 16 covalent SING N11 H31 bmse000931 1 17 covalent SING N11 H32 bmse000931 1 18 covalent SING N12 C10 bmse000931 1 19 covalent SING N12 H33 bmse000931 1 20 covalent SING N12 H34 bmse000931 1 21 covalent SING C2 C1 bmse000931 1 22 covalent SING C2 C5 bmse000931 1 23 covalent SING C2 H23 bmse000931 1 24 covalent SING C2 H24 bmse000931 1 25 covalent SING C1 C3 bmse000931 1 26 covalent SING C1 H21 bmse000931 1 27 covalent SING C1 H22 bmse000931 1 28 covalent SING C5 C8 bmse000931 1 29 covalent SING C5 H29 bmse000931 1 30 covalent SING C3 H25 bmse000931 1 31 covalent SING C3 H26 bmse000931 1 32 covalent SING C6 C4 bmse000931 1 33 covalent SING C6 C9 bmse000931 1 34 covalent SING C6 H30 bmse000931 1 35 covalent SING C4 C7 bmse000931 1 36 covalent SING C4 H27 bmse000931 1 37 covalent SING C4 H28 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _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_ ####################### # Sample conditions # ####################### 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_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_ ############################ # Computer software used # ############################ 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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## 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_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000931 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000931 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000931 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000931 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000931 1 1 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000931 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000931 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000931 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000931 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000931 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000931 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000931 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000931 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000931 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000931 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000931 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000931 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000931 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000931 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000931 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000931 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000931 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000931 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000931 1 7 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000931 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000931 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000931 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000931 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000931 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000931 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000931 1 10 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000931 1 10 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000931 1 10 01.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000931 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 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.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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 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 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.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C2 C 13 45.348 4 C11 bmse000931 1 2 1 1 1 C2 C 13 43.381 4 C11 bmse000931 1 3 1 1 1 C2 C 13 43.298 4 C11 bmse000931 1 4 1 1 1 C2 C 13 30.325 4 C11 bmse000931 1 5 1 1 1 C2 C 13 26.665 4 C11 bmse000931 1 6 1 1 1 C1 C 13 45.348 4 C12 bmse000931 1 7 1 1 1 C1 C 13 43.381 4 C12 bmse000931 1 8 1 1 1 C1 C 13 43.298 4 C12 bmse000931 1 9 1 1 1 C1 C 13 30.325 4 C12 bmse000931 1 10 1 1 1 C1 C 13 26.665 4 C12 bmse000931 1 11 1 1 1 C5 C 13 73.082 1 C13 bmse000931 1 12 1 1 1 C5 C 13 57.787 1 C13 bmse000931 1 13 1 1 1 C5 C 13 56.995 1 C13 bmse000931 1 14 1 1 1 C3 C 13 45.348 4 C14 bmse000931 1 15 1 1 1 C3 C 13 43.381 4 C14 bmse000931 1 16 1 1 1 C3 C 13 43.298 4 C14 bmse000931 1 17 1 1 1 C3 C 13 30.325 4 C14 bmse000931 1 18 1 1 1 C3 C 13 26.665 4 C14 bmse000931 1 19 1 1 1 C6 C 13 73.082 1 C15 bmse000931 1 20 1 1 1 C6 C 13 57.787 1 C15 bmse000931 1 21 1 1 1 C6 C 13 56.995 1 C15 bmse000931 1 22 1 1 1 C4 C 13 45.348 4 C16 bmse000931 1 23 1 1 1 C4 C 13 43.381 4 C16 bmse000931 1 24 1 1 1 C4 C 13 43.298 4 C16 bmse000931 1 25 1 1 1 C4 C 13 30.325 4 C16 bmse000931 1 26 1 1 1 C4 C 13 26.665 4 C16 bmse000931 1 27 1 1 1 C10 C 13 158.566 1 C17 bmse000931 1 28 1 1 1 C10 C 13 138.072 1 C17 bmse000931 1 29 1 1 1 C8 C 13 183.808 4 C18 bmse000931 1 30 1 1 1 C8 C 13 182.587 4 C18 bmse000931 1 31 1 1 1 C8 C 13 181.646 4 C18 bmse000931 1 32 1 1 1 C8 C 13 179.898 4 C18 bmse000931 1 33 1 1 1 C8 C 13 177.289 4 C18 bmse000931 1 34 1 1 1 C9 C 13 183.808 4 C19 bmse000931 1 35 1 1 1 C9 C 13 182.587 4 C19 bmse000931 1 36 1 1 1 C9 C 13 181.646 4 C19 bmse000931 1 37 1 1 1 C9 C 13 179.898 4 C19 bmse000931 1 38 1 1 1 C9 C 13 177.289 4 C19 bmse000931 1 39 1 1 1 C7 C 13 183.808 4 C20 bmse000931 1 40 1 1 1 C7 C 13 182.587 4 C20 bmse000931 1 41 1 1 1 C7 C 13 181.646 4 C20 bmse000931 1 42 1 1 1 C7 C 13 179.898 4 C20 bmse000931 1 43 1 1 1 C7 C 13 177.289 4 C20 bmse000931 1 44 1 1 1 H23 H 1 3.269 4 H21 bmse000931 1 45 1 1 1 H23 H 1 2.912 4 H21 bmse000931 1 46 1 1 1 H23 H 1 2.813 4 H21 bmse000931 1 47 1 1 1 H23 H 1 2.658 4 H21 bmse000931 1 48 1 1 1 H23 H 1 2.522 4 H21 bmse000931 1 49 1 1 1 H23 H 1 2.348 4 H21 bmse000931 1 50 1 1 1 H23 H 1 1.908 4 H21 bmse000931 1 51 1 1 1 H23 H 1 1.703 4 H21 bmse000931 1 52 1 1 1 H24 H 1 3.269 4 H22 bmse000931 1 53 1 1 1 H24 H 1 2.912 4 H22 bmse000931 1 54 1 1 1 H24 H 1 2.813 4 H22 bmse000931 1 55 1 1 1 H24 H 1 2.658 4 H22 bmse000931 1 56 1 1 1 H24 H 1 2.522 4 H22 bmse000931 1 57 1 1 1 H24 H 1 2.348 4 H22 bmse000931 1 58 1 1 1 H24 H 1 1.908 4 H22 bmse000931 1 59 1 1 1 H24 H 1 1.703 4 H22 bmse000931 1 60 1 1 1 H21 H 1 3.269 4 H23 bmse000931 1 61 1 1 1 H21 H 1 2.912 4 H23 bmse000931 1 62 1 1 1 H21 H 1 2.813 4 H23 bmse000931 1 63 1 1 1 H21 H 1 2.658 4 H23 bmse000931 1 64 1 1 1 H21 H 1 2.522 4 H23 bmse000931 1 65 1 1 1 H21 H 1 2.348 4 H23 bmse000931 1 66 1 1 1 H21 H 1 1.908 4 H23 bmse000931 1 67 1 1 1 H21 H 1 1.703 4 H23 bmse000931 1 68 1 1 1 H22 H 1 3.269 4 H24 bmse000931 1 69 1 1 1 H22 H 1 2.912 4 H24 bmse000931 1 70 1 1 1 H22 H 1 2.813 4 H24 bmse000931 1 71 1 1 1 H22 H 1 2.658 4 H24 bmse000931 1 72 1 1 1 H22 H 1 2.522 4 H24 bmse000931 1 73 1 1 1 H22 H 1 2.348 4 H24 bmse000931 1 74 1 1 1 H22 H 1 1.908 4 H24 bmse000931 1 75 1 1 1 H22 H 1 1.703 4 H24 bmse000931 1 76 1 1 1 H29 H 1 4.270 4 H25 bmse000931 1 77 1 1 1 H29 H 1 3.760 4 H25 bmse000931 1 78 1 1 1 H29 H 1 3.646 4 H25 bmse000931 1 79 1 1 1 H25 H 1 3.269 4 H26 bmse000931 1 80 1 1 1 H25 H 1 2.912 4 H26 bmse000931 1 81 1 1 1 H25 H 1 2.813 4 H26 bmse000931 1 82 1 1 1 H25 H 1 2.658 4 H26 bmse000931 1 83 1 1 1 H25 H 1 2.522 4 H26 bmse000931 1 84 1 1 1 H25 H 1 2.348 4 H26 bmse000931 1 85 1 1 1 H25 H 1 1.908 4 H26 bmse000931 1 86 1 1 1 H25 H 1 1.703 4 H26 bmse000931 1 87 1 1 1 H26 H 1 3.269 4 H27 bmse000931 1 88 1 1 1 H26 H 1 2.912 4 H27 bmse000931 1 89 1 1 1 H26 H 1 2.813 4 H27 bmse000931 1 90 1 1 1 H26 H 1 2.658 4 H27 bmse000931 1 91 1 1 1 H26 H 1 2.522 4 H27 bmse000931 1 92 1 1 1 H26 H 1 2.348 4 H27 bmse000931 1 93 1 1 1 H26 H 1 1.908 4 H27 bmse000931 1 94 1 1 1 H26 H 1 1.703 4 H27 bmse000931 1 95 1 1 1 H30 H 1 4.270 4 H28 bmse000931 1 96 1 1 1 H30 H 1 3.760 4 H28 bmse000931 1 97 1 1 1 H30 H 1 3.646 4 H28 bmse000931 1 98 1 1 1 H27 H 1 3.269 4 H29 bmse000931 1 99 1 1 1 H27 H 1 2.912 4 H29 bmse000931 1 100 1 1 1 H27 H 1 2.813 4 H29 bmse000931 1 101 1 1 1 H27 H 1 2.658 4 H29 bmse000931 1 102 1 1 1 H27 H 1 2.522 4 H29 bmse000931 1 103 1 1 1 H27 H 1 2.348 4 H29 bmse000931 1 104 1 1 1 H27 H 1 1.908 4 H29 bmse000931 1 105 1 1 1 H27 H 1 1.703 4 H29 bmse000931 1 106 1 1 1 H28 H 1 3.269 4 H30 bmse000931 1 107 1 1 1 H28 H 1 2.912 4 H30 bmse000931 1 108 1 1 1 H28 H 1 2.813 4 H30 bmse000931 1 109 1 1 1 H28 H 1 2.658 4 H30 bmse000931 1 110 1 1 1 H28 H 1 2.522 4 H30 bmse000931 1 111 1 1 1 H28 H 1 2.348 4 H30 bmse000931 1 112 1 1 1 H28 H 1 1.908 4 H30 bmse000931 1 113 1 1 1 H28 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_ ######################### # Spectral peak lists # ######################### 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000931 1 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.270 1 1 1 1 H29 bmse000931 1 1 1 4.270 1 1 1 1 H30 bmse000931 1 2 1 3.760 1 1 1 1 H29 bmse000931 1 2 1 3.760 1 1 1 1 H30 bmse000931 1 3 1 3.646 1 1 1 1 H29 bmse000931 1 3 1 3.646 1 1 1 1 H30 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 H21 bmse000931 1 4 1 3.269 1 1 1 1 H22 bmse000931 1 4 1 3.269 1 1 1 1 H25 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 H28 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 H21 bmse000931 1 5 1 2.912 1 1 1 1 H22 bmse000931 1 5 1 2.912 1 1 1 1 H25 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 H28 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 H21 bmse000931 1 6 1 2.813 1 1 1 1 H22 bmse000931 1 6 1 2.813 1 1 1 1 H25 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 H28 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 H21 bmse000931 1 7 1 2.658 1 1 1 1 H22 bmse000931 1 7 1 2.658 1 1 1 1 H25 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 H28 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 H21 bmse000931 1 8 1 2.522 1 1 1 1 H22 bmse000931 1 8 1 2.522 1 1 1 1 H25 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 H28 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 H21 bmse000931 1 9 1 2.348 1 1 1 1 H22 bmse000931 1 9 1 2.348 1 1 1 1 H25 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 H28 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 H21 bmse000931 1 10 1 1.908 1 1 1 1 H22 bmse000931 1 10 1 1.908 1 1 1 1 H25 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 H28 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 H21 bmse000931 1 11 1 1.703 1 1 1 1 H22 bmse000931 1 11 1 1.703 1 1 1 1 H25 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 H28 bmse000931 1 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000931 2 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 183.808 1 1 1 1 C8 bmse000931 2 1 1 183.808 1 1 1 1 C9 bmse000931 2 1 1 183.808 1 1 1 1 C7 bmse000931 2 2 1 182.587 1 1 1 1 C8 bmse000931 2 2 1 182.587 1 1 1 1 C9 bmse000931 2 2 1 182.587 1 1 1 1 C7 bmse000931 2 3 1 181.646 1 1 1 1 C8 bmse000931 2 3 1 181.646 1 1 1 1 C9 bmse000931 2 3 1 181.646 1 1 1 1 C7 bmse000931 2 4 1 179.898 1 1 1 1 C8 bmse000931 2 4 1 179.898 1 1 1 1 C9 bmse000931 2 4 1 179.898 1 1 1 1 C7 bmse000931 2 5 1 177.289 1 1 1 1 C8 bmse000931 2 5 1 177.289 1 1 1 1 C9 bmse000931 2 5 1 177.289 1 1 1 1 C7 bmse000931 2 6 1 158.566 1 1 1 1 C10 bmse000931 2 7 1 138.072 1 1 1 1 C10 bmse000931 2 8 1 73.082 1 1 1 1 C5 bmse000931 2 8 1 73.082 1 1 1 1 C6 bmse000931 2 9 1 57.787 1 1 1 1 C5 bmse000931 2 9 1 57.787 1 1 1 1 C6 bmse000931 2 10 1 56.995 1 1 1 1 C5 bmse000931 2 10 1 56.995 1 1 1 1 C6 bmse000931 2 11 1 45.348 1 1 1 1 C2 bmse000931 2 11 1 45.348 1 1 1 1 C1 bmse000931 2 11 1 45.348 1 1 1 1 C3 bmse000931 2 11 1 45.348 1 1 1 1 C4 bmse000931 2 12 1 43.381 1 1 1 1 C2 bmse000931 2 12 1 43.381 1 1 1 1 C1 bmse000931 2 12 1 43.381 1 1 1 1 C3 bmse000931 2 12 1 43.381 1 1 1 1 C4 bmse000931 2 13 1 43.298 1 1 1 1 C2 bmse000931 2 13 1 43.298 1 1 1 1 C1 bmse000931 2 13 1 43.298 1 1 1 1 C3 bmse000931 2 13 1 43.298 1 1 1 1 C4 bmse000931 2 14 1 30.325 1 1 1 1 C2 bmse000931 2 14 1 30.325 1 1 1 1 C1 bmse000931 2 14 1 30.325 1 1 1 1 C3 bmse000931 2 14 1 30.325 1 1 1 1 C4 bmse000931 2 15 1 26.665 1 1 1 1 C2 bmse000931 2 15 1 26.665 1 1 1 1 C1 bmse000931 2 15 1 26.665 1 1 1 1 C3 bmse000931 2 15 1 26.665 1 1 1 1 C4 bmse000931 2 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000931 3 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 73.089 1 1 1 1 C5 bmse000931 3 1 1 73.089 1 1 1 1 C6 bmse000931 3 2 1 57.791 1 1 1 1 C5 bmse000931 3 2 1 57.791 1 1 1 1 C6 bmse000931 3 3 1 57.000 1 1 1 1 C5 bmse000931 3 3 1 57.000 1 1 1 1 C6 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000931 4 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 73.081 1 1 1 1 C5 bmse000931 4 1 1 73.081 1 1 1 1 C6 bmse000931 4 2 1 57.783 1 1 1 1 C5 bmse000931 4 2 1 57.783 1 1 1 1 C6 bmse000931 4 3 1 56.992 1 1 1 1 C5 bmse000931 4 3 1 56.992 1 1 1 1 C6 bmse000931 4 4 1 45.347 1 1 1 1 C2 bmse000931 4 4 1 45.347 1 1 1 1 C1 bmse000931 4 4 1 45.347 1 1 1 1 C3 bmse000931 4 4 1 45.347 1 1 1 1 C4 bmse000931 4 5 1 43.378 1 1 1 1 C2 bmse000931 4 5 1 43.378 1 1 1 1 C1 bmse000931 4 5 1 43.378 1 1 1 1 C3 bmse000931 4 5 1 43.378 1 1 1 1 C4 bmse000931 4 6 1 43.294 1 1 1 1 C2 bmse000931 4 6 1 43.294 1 1 1 1 C1 bmse000931 4 6 1 43.294 1 1 1 1 C3 bmse000931 4 6 1 43.294 1 1 1 1 C4 bmse000931 4 7 1 30.323 1 1 1 1 C2 bmse000931 4 7 1 30.323 1 1 1 1 C1 bmse000931 4 7 1 30.323 1 1 1 1 C3 bmse000931 4 7 1 30.323 1 1 1 1 C4 bmse000931 4 8 1 26.660 1 1 1 1 C2 bmse000931 4 8 1 26.660 1 1 1 1 C1 bmse000931 4 8 1 26.660 1 1 1 1 C3 bmse000931 4 8 1 26.660 1 1 1 1 C4 bmse000931 4 9 1 21.823 1 1 1 1 C2 bmse000931 4 9 1 21.823 1 1 1 1 C1 bmse000931 4 9 1 21.823 1 1 1 1 C3 bmse000931 4 9 1 21.823 1 1 1 1 C4 bmse000931 4 10 1 17.691 1 1 1 1 C2 bmse000931 4 10 1 17.691 1 1 1 1 C1 bmse000931 4 10 1 17.691 1 1 1 1 C3 bmse000931 4 10 1 17.691 1 1 1 1 C4 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000931 5 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.249 1 1 1 1 H29 bmse000931 5 1 1 4.249 1 1 1 1 H30 bmse000931 5 1 2 57.85 1 1 1 1 C5 bmse000931 5 1 2 57.85 1 1 1 1 C6 bmse000931 5 2 1 3.754 1 1 1 1 H29 bmse000931 5 2 1 3.754 1 1 1 1 H30 bmse000931 5 2 2 57.13 1 1 1 1 C5 bmse000931 5 2 2 57.13 1 1 1 1 C6 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 H21 bmse000931 5 3 1 3.269 1 1 1 1 H22 bmse000931 5 3 1 3.269 1 1 1 1 H25 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 H28 bmse000931 5 3 2 43.48 1 1 1 1 C2 bmse000931 5 3 2 43.48 1 1 1 1 C1 bmse000931 5 3 2 43.48 1 1 1 1 C3 bmse000931 5 3 2 43.48 1 1 1 1 C4 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 H21 bmse000931 5 4 1 2.823 1 1 1 1 H22 bmse000931 5 4 1 2.823 1 1 1 1 H25 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 H28 bmse000931 5 4 2 43.39 1 1 1 1 C2 bmse000931 5 4 2 43.39 1 1 1 1 C1 bmse000931 5 4 2 43.39 1 1 1 1 C3 bmse000931 5 4 2 43.39 1 1 1 1 C4 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 H21 bmse000931 5 5 1 2.526 1 1 1 1 H22 bmse000931 5 5 1 2.526 1 1 1 1 H25 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 H28 bmse000931 5 5 2 43.41 1 1 1 1 C2 bmse000931 5 5 2 43.41 1 1 1 1 C1 bmse000931 5 5 2 43.41 1 1 1 1 C3 bmse000931 5 5 2 43.41 1 1 1 1 C4 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 H21 bmse000931 5 6 1 1.910 1 1 1 1 H22 bmse000931 5 6 1 1.910 1 1 1 1 H25 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 H28 bmse000931 5 6 2 30.42 1 1 1 1 C2 bmse000931 5 6 2 30.42 1 1 1 1 C1 bmse000931 5 6 2 30.42 1 1 1 1 C3 bmse000931 5 6 2 30.42 1 1 1 1 C4 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 H21 bmse000931 5 7 1 1.688 1 1 1 1 H22 bmse000931 5 7 1 1.688 1 1 1 1 H25 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 H28 bmse000931 5 7 2 26.59 1 1 1 1 C2 bmse000931 5 7 2 26.59 1 1 1 1 C1 bmse000931 5 7 2 26.59 1 1 1 1 C3 bmse000931 5 7 2 26.59 1 1 1 1 C4 bmse000931 5 stop_ save_