data_bmse000194 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000194 _Entry.Title L_arginine_L_glutamate _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name L_arginine_L_glutamate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000194 2 Ian Lewis ? ? bmse000194 3 Gareth Westler ? ? bmse000194 4 Mark Anderson E. ? bmse000194 5 John Markley L. ? bmse000194 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000194 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000194 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 7 bmse000194 "1H chemical shifts" 12 bmse000194 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000194 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000194 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000194 4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000194 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000194 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000194 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000194 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000194 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000194 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000194 11 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000194 12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000194 13 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000194 14 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000194 15 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000194 16 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165013 to database loop" bmse000194 17 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000194 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000194 _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. ? bmse000194 1 2 T. Barrett T. ? ? bmse000194 1 3 D. Benson D. A. ? bmse000194 1 4 S. Bryant S. H. ? bmse000194 1 5 K. Canese K. ? ? bmse000194 1 6 V. Chetvenin V. ? ? bmse000194 1 7 D. Church D. M. ? bmse000194 1 8 M. DiCuccio M. ? ? bmse000194 1 9 R. Edgar R. ? ? bmse000194 1 10 S. Federhen S. ? ? bmse000194 1 11 L. Geer L. Y. ? bmse000194 1 12 W. Helmberg W. ? ? bmse000194 1 13 Y. Kapustin Y. ? ? bmse000194 1 14 D. Kenton D. L. ? bmse000194 1 15 O. Khovayko O. ? ? bmse000194 1 16 D. Lipman D. J. ? bmse000194 1 17 T. Madden T. L. ? bmse000194 1 18 D. Maglott D. R. ? bmse000194 1 19 J. Ostell J. ? ? bmse000194 1 20 K. Pruitt K. D. ? bmse000194 1 21 G. Schuler G. D. ? bmse000194 1 22 L. Schriml L. M. ? bmse000194 1 23 E. Sequeira E. ? ? bmse000194 1 24 S. Sherry S. T. ? bmse000194 1 25 K. Sirotkin K. ? ? bmse000194 1 26 A. Souvorov A. ? ? bmse000194 1 27 G. Starchenko G. ? ? bmse000194 1 28 T. Suzek T. O. ? bmse000194 1 29 R. Tatusov R. ? ? bmse000194 1 30 T. Tatusova T. A. ? bmse000194 1 31 L. Bagner L. ? ? bmse000194 1 32 E. Yaschenko E. ? ? bmse000194 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000194 _Assembly.ID 1 _Assembly.Name 'L-Arginine L-Glutamate' _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 L_arginine_L_glutamate 1 $L_arginine_L_glutamate yes native no no . . . bmse000194 1 stop_ save_ save_L_arginine_L_glutamate _Entity.Sf_category entity _Entity.Sf_framecode L_arginine_L_glutamate _Entity.Entry_ID bmse000194 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'L-Arginine L-Glutamate' _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 bmse000194 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 bmse000194 _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 $L_arginine_L_glutamate . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000194 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 bmse000194 _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 $L_arginine_L_glutamate . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000194 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000194 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'L-Arginine L-Glutamate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C6H14N4O2.C5H9NO4/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10) ; _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 'C11 H23 N5 O6' _Chem_comp.Formula_weight 321.3302200000 _Chem_comp.Formula_mono_iso_wt_nat 321.164833497 _Chem_comp.Formula_mono_iso_wt_13C 332.201736713 _Chem_comp.Formula_mono_iso_wt_15N 326.150007963 _Chem_comp.Formula_mono_iso_wt_13C_15N 337.1869111787 _Chem_comp.Image_file_name standards/L_arginine_L_glutamate/lit/163138.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/L_arginine_L_glutamate/lit/163138.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Ginamate synonym bmse000194 1 "Glutamic acid, L-, compd. with L-arginine (1:1) (8CI)" synonym bmse000194 1 "Arginine glutamate" synonym bmse000194 1 "L-Glutamic acid, cpd with L-arginine (1:1)" synonym bmse000194 1 "L-Glutamic acid, compd. with L-arginine (1:1)" synonym bmse000194 1 "Arginine glutamate [USAN:BAN:JAN]" synonym bmse000194 1 Modumate synonym bmse000194 1 Argimate synonym bmse000194 1 Glutepar synonym bmse000194 1 "Arginine, glutamate, L-" synonym bmse000194 1 Glutargin synonym bmse000194 1 "L-Arginine L-glutamate" synonym bmse000194 1 "L-Arginine L-glutamate (1:1)" synonym bmse000194 1 Arginylglutamate synonym bmse000194 1 "1-ARGININE GLUTAMATE" synonym bmse000194 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID "2-amino-5-(diaminomethylideneamino)pentanoic acid; 2-aminopentanedioic acid" IUPAC bmse000194 1 "2-aminoglutaric acid; 2-amino-5-guanidino-pentanoic acid" IUPAC_TRADITIONAL bmse000194 1 "2-amino-5-guanidino-pentanoic acid; 2-aminopentanedioic acid" IUPAC_CAS bmse000194 1 "2-amino-5-guanidino-pentanoic acid; 2-aminopentanedioic acid" IUPAC_OPENEYE bmse000194 1 "2-amino-5-(diaminomethylideneamino)pentanoic acid; 2-aminopentanedioic acid" IUPAC_SYSTEMATIC bmse000194 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C(CC(C(=O)O)N)CN=C(N)N.C(CC(=O)O)C(C(=O)O)N bmse000194 1 canonical C(CC(C(=O)O)N)CN=C(N)N.C(CC(=O)O)C(C(=O)O)N bmse000194 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 2.2690 3.6200 bmse000194 1 C2 C ? ? ? ? 3.1350 4.1200 bmse000194 1 C3 C ? ? ? ? 2.2690 2.6200 bmse000194 1 C4 C ? ? ? ? 3.1350 5.1200 bmse000194 1 N5 N ? ? ? ? 1.4030 2.1200 bmse000194 1 C6 C ? ? ? ? 4.0010 5.6200 bmse000194 1 N7 N ? ? ? ? 2.2690 5.6200 bmse000194 1 C8 C ? ? ? ? 1.4030 1.1200 bmse000194 1 O9 O ? ? ? ? 4.0010 6.6200 bmse000194 1 O10 O ? ? ? ? 4.8671 5.1200 bmse000194 1 N11 N ? ? ? ? 0.5369 0.6200 bmse000194 1 N12 N ? ? ? ? 2.2690 0.6200 bmse000194 1 C13 C ? ? ? ? 2.4335 11.2400 bmse000194 1 C14 C ? ? ? ? 2.4335 12.2400 bmse000194 1 C15 C ? ? ? ? 1.5675 10.7400 bmse000194 1 C16 C ? ? ? ? 3.2996 12.7400 bmse000194 1 N17 N ? ? ? ? 1.5675 12.7400 bmse000194 1 C18 C ? ? ? ? 1.5675 9.7400 bmse000194 1 O19 O ? ? ? ? 3.2996 13.7400 bmse000194 1 O20 O ? ? ? ? 4.1656 12.2400 bmse000194 1 O21 O ? ? ? ? 2.4335 9.2400 bmse000194 1 O22 O ? ? ? ? 0.7015 9.2400 bmse000194 1 H23 H ? ? ? ? 2.0569 4.2026 bmse000194 1 H24 H ? ? ? ? 1.6584 3.5123 bmse000194 1 H25 H ? ? ? ? 3.3471 3.5374 bmse000194 1 H26 H ? ? ? ? 3.7456 4.2277 bmse000194 1 H27 H ? ? ? ? 2.4810 2.0374 bmse000194 1 H28 H ? ? ? ? 2.8796 2.7277 bmse000194 1 H29 H ? ? ? ? 3.1350 5.7400 bmse000194 1 H30 H ? ? ? ? 1.7321 5.3100 bmse000194 1 H31 H ? ? ? ? 2.2690 6.2400 bmse000194 1 H32 H ? ? ? ? 5.4040 5.4300 bmse000194 1 H33 H ? ? ? ? 0.5369 0.0000 bmse000194 1 H34 H ? ? ? ? 0.0000 0.9300 bmse000194 1 H35 H ? ? ? ? 2.2690 0.0000 bmse000194 1 H36 H ? ? ? ? 2.8059 0.9300 bmse000194 1 H37 H ? ? ? ? 2.6456 10.6574 bmse000194 1 H38 H ? ? ? ? 3.0441 11.3477 bmse000194 1 H39 H ? ? ? ? 1.8966 11.9300 bmse000194 1 H40 H ? ? ? ? 1.3555 11.3226 bmse000194 1 H41 H ? ? ? ? 0.9569 10.6323 bmse000194 1 H42 H ? ? ? ? 1.0306 12.4300 bmse000194 1 H43 H ? ? ? ? 1.5675 13.3600 bmse000194 1 H44 H ? ? ? ? 4.7025 12.5500 bmse000194 1 H45 H ? ? ? ? 0.7015 8.6200 bmse000194 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000194 1 C2 C2 BMRB bmse000194 1 C3 C3 BMRB bmse000194 1 C4 C4 BMRB bmse000194 1 N5 N5 BMRB bmse000194 1 C6 C6 BMRB bmse000194 1 N7 N7 BMRB bmse000194 1 C8 C8 BMRB bmse000194 1 O9 O9 BMRB bmse000194 1 O10 O10 BMRB bmse000194 1 N11 N11 BMRB bmse000194 1 N12 N12 BMRB bmse000194 1 C13 C13 BMRB bmse000194 1 C14 C14 BMRB bmse000194 1 C15 C15 BMRB bmse000194 1 C16 C16 BMRB bmse000194 1 N17 N17 BMRB bmse000194 1 C18 C18 BMRB bmse000194 1 O19 O19 BMRB bmse000194 1 O20 O20 BMRB bmse000194 1 O21 O21 BMRB bmse000194 1 O22 O22 BMRB bmse000194 1 H23 H23 BMRB bmse000194 1 H24 H24 BMRB bmse000194 1 H25 H25 BMRB bmse000194 1 H26 H26 BMRB bmse000194 1 H27 H27 BMRB bmse000194 1 H28 H28 BMRB bmse000194 1 H29 H29 BMRB bmse000194 1 H30 H30 BMRB bmse000194 1 H31 H31 BMRB bmse000194 1 H32 H32 BMRB bmse000194 1 H33 H33 BMRB bmse000194 1 H34 H34 BMRB bmse000194 1 H35 H35 BMRB bmse000194 1 H36 H36 BMRB bmse000194 1 H37 H37 BMRB bmse000194 1 H38 H38 BMRB bmse000194 1 H39 H39 BMRB bmse000194 1 H40 H40 BMRB bmse000194 1 H41 H41 BMRB bmse000194 1 H42 H42 BMRB bmse000194 1 H43 H43 BMRB bmse000194 1 H44 H44 BMRB bmse000194 1 H45 H45 BMRB bmse000194 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C2 ? bmse000194 1 2 covalent SING C1 C3 ? bmse000194 1 3 covalent SING C1 H23 ? bmse000194 1 4 covalent SING C1 H24 ? bmse000194 1 5 covalent SING C2 C4 ? bmse000194 1 6 covalent SING C2 H25 ? bmse000194 1 7 covalent SING C2 H26 ? bmse000194 1 8 covalent SING C3 N5 ? bmse000194 1 9 covalent SING C3 H27 ? bmse000194 1 10 covalent SING C3 H28 ? bmse000194 1 11 covalent SING C4 C6 ? bmse000194 1 12 covalent SING C4 N7 ? bmse000194 1 13 covalent SING C4 H29 ? bmse000194 1 14 covalent DOUB N5 C8 ? bmse000194 1 15 covalent DOUB C6 O9 ? bmse000194 1 16 covalent SING C6 O10 ? bmse000194 1 17 covalent SING N7 H30 ? bmse000194 1 18 covalent SING N7 H31 ? bmse000194 1 19 covalent SING C8 N11 ? bmse000194 1 20 covalent SING C8 N12 ? bmse000194 1 21 covalent SING O10 H32 ? bmse000194 1 22 covalent SING N11 H33 ? bmse000194 1 23 covalent SING N11 H34 ? bmse000194 1 24 covalent SING N12 H35 ? bmse000194 1 25 covalent SING N12 H36 ? bmse000194 1 26 covalent SING C13 C14 ? bmse000194 1 27 covalent SING C13 C15 ? bmse000194 1 28 covalent SING C13 H37 ? bmse000194 1 29 covalent SING C13 H38 ? bmse000194 1 30 covalent SING C14 C16 ? bmse000194 1 31 covalent SING C14 N17 ? bmse000194 1 32 covalent SING C14 H39 ? bmse000194 1 33 covalent SING C15 C18 ? bmse000194 1 34 covalent SING C15 H40 ? bmse000194 1 35 covalent SING C15 H41 ? bmse000194 1 36 covalent DOUB C16 O19 ? bmse000194 1 37 covalent SING C16 O20 ? bmse000194 1 38 covalent SING N17 H42 ? bmse000194 1 39 covalent SING N17 H43 ? bmse000194 1 40 covalent DOUB C18 O21 ? bmse000194 1 41 covalent SING C18 O22 ? bmse000194 1 42 covalent SING O20 H44 ? bmse000194 1 43 covalent SING O22 H45 ? bmse000194 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 85165013 sid ? "L-Arginine L-Glutamate" ? "matching entry" ? bmse000194 1 no PubChem 163138 sid ? "L-Arginine L-Glutamate" ? "matching entry" ? bmse000194 1 no PubChem 20317 cid ? "L-Arginine L-Glutamate" ? "matching entry" ? bmse000194 1 no "CAS Registry" 3054-36-2 "registry number" ? "L-Arginine L-Glutamate" ? "matching entry" ? bmse000194 1 no "CAS Registry" 4320-30-3 "registry number" ? "L-Arginine L-Glutamate" ? "matching entry" ? bmse000194 1 no "CAS Registry" 91250-27-0 "registry number" ? "L-Arginine L-Glutamate" ? "matching entry" ? bmse000194 1 no "CAS Registry" 94601-78-2 "registry number" ? "L-Arginine L-Glutamate" ? "matching entry" ? bmse000194 1 no EINECS 224-350-0 ? ? "L-Arginine L-Glutamate" ? "matching entry" ? bmse000194 1 no NSC 122009 ? ? "L-Arginine L-Glutamate" ? "matching entry" ? bmse000194 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 bmse000194 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000194 _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 "1-ARGININE GLUTAMATE" "natural abundance" 1 $L_arginine_L_glutamate ? Solute 100 ? ? mM ? "Sigma Aldrich" "L-Arginine L-Glutamate" S358053 bmse000194 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000194 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000194 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000194 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000194 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 bmse000194 _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 bmse000194 1 temperature 298 ? K bmse000194 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000194 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000194 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000194 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000194 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000194 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000194 2 Processing bmse000194 2 "Data analysis" bmse000194 2 "Peak picking" bmse000194 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000194 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000194 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000194 3 "Peak picking" bmse000194 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000194 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000194 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000194 4 "Peak picking" bmse000194 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000194 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000194 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000194 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000194 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000194 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000194 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000194 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000194 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/L_arginine_L_glutamate/nmr/bmse000194/1H/* "Time-domain (raw spectral data)" ? bmse000194 1 1 standards/L_arginine_L_glutamate/nmr/bmse000194/peak_lists/1H.list "Peak lists" ? bmse000194 1 1 standards/L_arginine_L_glutamate/nmr/bmse000194/spectra_png/1H.png "Spectral image" ? bmse000194 1 2 standards/L_arginine_L_glutamate/nmr/bmse000194/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000194 1 2 standards/L_arginine_L_glutamate/nmr/bmse000194/peak_lists/HH_TOCSY.list "Peak lists" ? bmse000194 1 2 standards/L_arginine_L_glutamate/nmr/bmse000194/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000194 1 3 standards/L_arginine_L_glutamate/nmr/bmse000194/13C/* "Time-domain (raw spectral data)" ? bmse000194 1 3 standards/L_arginine_L_glutamate/nmr/bmse000194/peak_lists/13C.list "Peak lists" ? bmse000194 1 3 standards/L_arginine_L_glutamate/nmr/bmse000194/spectra_png/13C.png "Spectral image" ? bmse000194 1 4 standards/L_arginine_L_glutamate/nmr/bmse000194/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000194 1 4 standards/L_arginine_L_glutamate/nmr/bmse000194/peak_lists/DEPT_90.list "Peak lists" ? bmse000194 1 4 standards/L_arginine_L_glutamate/nmr/bmse000194/spectra_png/DEPT_90.png "Spectral image" ? bmse000194 1 5 standards/L_arginine_L_glutamate/nmr/bmse000194/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000194 1 5 standards/L_arginine_L_glutamate/nmr/bmse000194/peak_lists/DEPT_135.list "Peak lists" ? bmse000194 1 5 standards/L_arginine_L_glutamate/nmr/bmse000194/spectra_png/DEPT_135.png "Spectral image" ? bmse000194 1 6 standards/L_arginine_L_glutamate/nmr/bmse000194/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000194 1 6 standards/L_arginine_L_glutamate/nmr/bmse000194/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000194 1 6 standards/L_arginine_L_glutamate/nmr/bmse000194/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000194 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 bmse000194 _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 ? ? ? bmse000194 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000194 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 bmse000194 _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 bmse000194 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000194 1 3 "1D 13C" 1 $sample_1 bmse000194 1 4 "1D DEPT90" 1 $sample_1 bmse000194 1 5 "1D DEPT135" 1 $sample_1 bmse000194 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000194 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 ? ? bmse000194 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 26.565 ? ? 1 ? ? ? C1 ? bmse000194 1 2 1 1 1 C2 C 13 30.281 ? ? 1 ? ? ? C2 ? bmse000194 1 3 1 1 1 C3 C 13 43.186 ? ? 1 ? ? ? C3 ? bmse000194 1 4 1 1 1 C4 C 13 56.988 ? ? 1 ? ? ? C4 ? bmse000194 1 5 1 1 1 C13 C 13 29.682 ? ? 1 ? ? ? C13 ? bmse000194 1 6 1 1 1 C14 C 13 57.326 ? ? 1 ? ? ? C14 ? bmse000194 1 7 1 1 1 C15 C 13 36.177 ? ? 1 ? ? ? C15 ? bmse000194 1 8 1 1 1 H23 H 1 1.684 ? ? 1 ? ? ? H23 ? bmse000194 1 9 1 1 1 H24 H 1 1.684 ? ? 1 ? ? ? H24 ? bmse000194 1 10 1 1 1 H25 H 1 1.905 ? ? 1 ? ? ? H25 ? bmse000194 1 11 1 1 1 H26 H 1 1.905 ? ? 1 ? ? ? H26 ? bmse000194 1 12 1 1 1 H27 H 1 3.233 ? ? 1 ? ? ? H27 ? bmse000194 1 13 1 1 1 H28 H 1 3.233 ? ? 1 ? ? ? H28 ? bmse000194 1 14 1 1 1 H29 H 1 3.763 ? ? 1 ? ? ? H29 ? bmse000194 1 15 1 1 1 H37 H 1 2.079 ? ? 1 ? ? ? H37 ? bmse000194 1 16 1 1 1 H38 H 1 2.079 ? ? 1 ? ? ? H38 ? bmse000194 1 17 1 1 1 H39 H 1 3.75 ? ? 1 ? ? ? H39 ? bmse000194 1 18 1 1 1 H40 H 1 2.34 ? ? 1 ? ? ? H40 ? bmse000194 1 19 1 1 1 H41 H 1 2.34 ? ? 1 ? ? ? H41 ? bmse000194 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 bmse000194 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000194 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 ? ? bmse000194 1 2 $software_4 ? ? bmse000194 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000194 1 2 ? ? bmse000194 1 3 ? ? bmse000194 1 4 ? ? bmse000194 1 5 ? ? bmse000194 1 6 ? ? bmse000194 1 7 ? ? bmse000194 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 ? volume bmse000194 1 2 1 ? volume bmse000194 1 3 2 ? volume bmse000194 1 4 2 ? volume bmse000194 1 5 2 ? volume bmse000194 1 6 2 ? volume bmse000194 1 7 2 ? volume bmse000194 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.763 ? m bmse000194 1 2 1 3.75 ? m bmse000194 1 3 1 3.233 ? t bmse000194 1 4 1 2.34 ? t bmse000194 1 5 1 2.079 ? m bmse000194 1 6 1 1.905 ? q bmse000194 1 7 1 1.684 ? m bmse000194 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 3.763 ? ? ? 1 1 1 H29 ? bmse000194 1 2 1 ? ? 3.75 ? ? ? 1 1 1 H39 ? bmse000194 1 3 1 ? ? 3.233 ? ? ? 1 1 1 H27 ? bmse000194 1 3 1 ? ? 3.233 ? ? ? 1 1 1 H28 ? bmse000194 1 4 1 ? ? 2.34 ? ? ? 1 1 1 H40 ? bmse000194 1 4 1 ? ? 2.34 ? ? ? 1 1 1 H41 ? bmse000194 1 5 1 ? ? 2.079 ? ? ? 1 1 1 H37 ? bmse000194 1 5 1 ? ? 2.079 ? ? ? 1 1 1 H38 ? bmse000194 1 6 1 ? ? 1.905 ? ? ? 1 1 1 H25 ? bmse000194 1 6 1 ? ? 1.905 ? ? ? 1 1 1 H26 ? bmse000194 1 7 1 ? ? 1.684 ? ? ? 1 1 1 H23 ? bmse000194 1 7 1 ? ? 1.684 ? ? ? 1 1 1 H24 ? bmse000194 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 ? ? bmse000194 1 2 ? ? bmse000194 1 3 ? ? bmse000194 1 4 ? ? bmse000194 1 5 ? ? bmse000194 1 6 ? ? bmse000194 1 7 ? ? bmse000194 1 8 ? ? bmse000194 1 9 ? ? bmse000194 1 10 ? ? bmse000194 1 11 ? ? bmse000194 1 12 ? ? bmse000194 1 13 ? ? bmse000194 1 14 ? ? bmse000194 1 15 ? ? bmse000194 1 16 ? ? bmse000194 1 17 ? ? bmse000194 1 18 ? ? bmse000194 1 19 ? ? bmse000194 1 20 ? ? bmse000194 1 21 ? ? bmse000194 1 22 ? ? bmse000194 1 23 ? ? bmse000194 1 24 ? ? bmse000194 1 25 ? ? bmse000194 1 26 ? ? bmse000194 1 27 ? ? bmse000194 1 28 ? ? bmse000194 1 29 ? ? bmse000194 1 30 ? ? bmse000194 1 31 ? ? bmse000194 1 32 ? ? bmse000194 1 33 ? ? bmse000194 1 34 ? ? bmse000194 1 35 ? ? bmse000194 1 36 ? ? bmse000194 1 37 ? ? bmse000194 1 38 ? ? bmse000194 1 39 ? ? bmse000194 1 40 ? ? bmse000194 1 41 ? ? bmse000194 1 42 ? ? bmse000194 1 43 ? ? bmse000194 1 44 ? ? bmse000194 1 45 ? ? bmse000194 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 2.358 ? Height bmse000194 1 2 6.186 ? Height bmse000194 1 3 5.193 ? Height bmse000194 1 4 2.534 ? Height bmse000194 1 5 3.968 ? Height bmse000194 1 6 8.070 ? Height bmse000194 1 7 3.979 ? Height bmse000194 1 8 2.577 ? Height bmse000194 1 9 2.417 ? Height bmse000194 1 10 5.324 ? Height bmse000194 1 11 3.835 ? Height bmse000194 1 12 0.522 ? Height bmse000194 1 13 0.621 ? Height bmse000194 1 14 0.790 ? Height bmse000194 1 15 1.428 ? Height bmse000194 1 16 1.571 ? Height bmse000194 1 17 1.984 ? Height bmse000194 1 18 1.941 ? Height bmse000194 1 19 1.884 ? Height bmse000194 1 20 2.268 ? Height bmse000194 1 21 2.095 ? Height bmse000194 1 22 1.486 ? Height bmse000194 1 23 0.695 ? Height bmse000194 1 24 0.302 ? Height bmse000194 1 25 1.369 ? Height bmse000194 1 26 3.146 ? Height bmse000194 1 27 3.265 ? Height bmse000194 1 28 1.753 ? Height bmse000194 1 29 0.293 ? Height bmse000194 1 30 0.672 ? Height bmse000194 1 31 1.064 ? Height bmse000194 1 32 1.442 ? Height bmse000194 1 33 1.309 ? Height bmse000194 1 34 1.398 ? Height bmse000194 1 35 0.944 ? Height bmse000194 1 36 1.174 ? Height bmse000194 1 37 1.297 ? Height bmse000194 1 38 0.907 ? Height bmse000194 1 39 1.445 ? Height bmse000194 1 40 1.059 ? Height bmse000194 1 41 1.066 ? Height bmse000194 1 42 0.994 ? Height bmse000194 1 43 0.600 ? Height bmse000194 1 44 0.616 ? Height bmse000194 1 45 0.303 ? Height bmse000194 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 3.774 ? bmse000194 1 2 1 3.760 ? bmse000194 1 3 1 3.744 ? bmse000194 1 4 1 3.731 ? bmse000194 1 5 1 3.249 ? bmse000194 1 6 1 3.233 ? bmse000194 1 7 1 3.215 ? bmse000194 1 8 1 2.360 ? bmse000194 1 9 1 2.355 ? bmse000194 1 10 1 2.340 ? bmse000194 1 11 1 2.319 ? bmse000194 1 12 1 2.164 ? bmse000194 1 13 1 2.152 ? bmse000194 1 14 1 2.146 ? bmse000194 1 15 1 2.127 ? bmse000194 1 16 1 2.114 ? bmse000194 1 17 1 2.109 ? bmse000194 1 18 1 2.096 ? bmse000194 1 19 1 2.089 ? bmse000194 1 20 1 2.070 ? bmse000194 1 21 1 2.050 ? bmse000194 1 22 1 2.033 ? bmse000194 1 23 1 2.014 ? bmse000194 1 24 1 1.996 ? bmse000194 1 25 1 1.933 ? bmse000194 1 26 1 1.915 ? bmse000194 1 27 1 1.898 ? bmse000194 1 28 1 1.880 ? bmse000194 1 29 1 1.773 ? bmse000194 1 30 1 1.756 ? bmse000194 1 31 1 1.738 ? bmse000194 1 32 1 1.722 ? bmse000194 1 33 1 1.706 ? bmse000194 1 34 1 1.699 ? bmse000194 1 35 1 1.690 ? bmse000194 1 36 1 1.682 ? bmse000194 1 37 1 1.675 ? bmse000194 1 38 1 1.664 ? bmse000194 1 39 1 1.658 ? bmse000194 1 40 1 1.648 ? bmse000194 1 41 1 1.640 ? bmse000194 1 42 1 1.632 ? bmse000194 1 43 1 1.621 ? bmse000194 1 44 1 1.615 ? bmse000194 1 45 1 1.599 ? bmse000194 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 bmse000194 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 25062.656641604 ? ? bmse000194 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 ? ? bmse000194 2 2 $software_4 ? ? bmse000194 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000194 2 2 ? ? bmse000194 2 3 ? ? bmse000194 2 4 ? ? bmse000194 2 5 ? ? bmse000194 2 6 ? ? bmse000194 2 7 ? ? bmse000194 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 57.326 ? s bmse000194 2 2 1 56.988 ? ? bmse000194 2 3 1 43.186 ? ? bmse000194 2 4 1 36.177 ? ? bmse000194 2 5 1 30.281 ? ? bmse000194 2 6 1 29.682 ? ? bmse000194 2 7 1 26.565 ? ? bmse000194 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 57.326 ? ? ? 1 1 1 C14 ? bmse000194 2 2 1 ? ? 56.988 ? ? ? 1 1 1 C4 ? bmse000194 2 3 1 ? ? 43.186 ? ? ? 1 1 1 C3 ? bmse000194 2 4 1 ? ? 36.177 ? ? ? 1 1 1 C15 ? bmse000194 2 5 1 ? ? 30.281 ? ? ? 1 1 1 C2 ? bmse000194 2 6 1 ? ? 29.682 ? ? ? 1 1 1 C13 ? bmse000194 2 7 1 ? ? 26.565 ? ? ? 1 1 1 C1 ? bmse000194 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 ? ? bmse000194 2 2 ? ? bmse000194 2 3 ? ? bmse000194 2 4 ? ? bmse000194 2 5 ? ? bmse000194 2 6 ? ? bmse000194 2 7 ? ? bmse000194 2 8 ? ? bmse000194 2 9 ? ? bmse000194 2 10 ? ? bmse000194 2 11 ? ? bmse000194 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 21.885 ? Height bmse000194 2 2 21.104 ? Height bmse000194 2 3 30.774 ? Height bmse000194 2 4 13.529 ? Height bmse000194 2 5 94.824 ? Height bmse000194 2 6 89.054 ? Height bmse000194 2 7 83.623 ? Height bmse000194 2 8 100.419 ? Height bmse000194 2 9 78.864 ? Height bmse000194 2 10 85.288 ? Height bmse000194 2 11 64.346 ? Height bmse000194 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 1 184.053 ? bmse000194 2 2 1 177.327 ? bmse000194 2 3 1 177.273 ? bmse000194 2 4 1 159.543 ? bmse000194 2 5 1 57.348 ? bmse000194 2 6 1 57.002 ? bmse000194 2 7 1 43.210 ? bmse000194 2 8 1 36.200 ? bmse000194 2 9 1 30.295 ? bmse000194 2 10 1 29.695 ? bmse000194 2 11 1 26.577 ? bmse000194 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 bmse000194 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 17123.2876712329 ? ? bmse000194 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000194 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000194 3 2 ? ? bmse000194 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 57.332 ? s bmse000194 3 2 1 56.989 ? ? bmse000194 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 57.332 ? ? ? 1 1 1 C14 ? bmse000194 3 2 1 ? ? 56.989 ? ? ? 1 1 1 C4 ? bmse000194 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 bmse000194 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 17123.2876712329 ? ? bmse000194 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000194 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000194 4 2 ? ? bmse000194 4 3 ? ? bmse000194 4 4 ? ? bmse000194 4 5 ? ? bmse000194 4 6 ? ? bmse000194 4 7 ? ? bmse000194 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 57.329 ? s bmse000194 4 2 1 56.989 ? ? bmse000194 4 3 1 43.189 ? ? bmse000194 4 4 1 36.18 ? ? bmse000194 4 5 1 30.285 ? ? bmse000194 4 6 1 29.68 ? ? bmse000194 4 7 1 26.567 ? ? bmse000194 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 57.329 ? ? ? 1 1 1 C14 ? bmse000194 4 2 1 ? ? 56.989 ? ? ? 1 1 1 C4 ? bmse000194 4 3 1 ? ? 43.189 ? ? ? 1 1 1 C3 ? bmse000194 4 4 1 ? ? 36.18 ? ? ? 1 1 1 C15 ? bmse000194 4 5 1 ? ? 30.285 ? ? ? 1 1 1 C2 ? bmse000194 4 6 1 ? ? 29.68 ? ? ? 1 1 1 C13 ? bmse000194 4 7 1 ? ? 26.567 ? ? ? 1 1 1 C1 ? bmse000194 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000194 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000194 5 2 C 13 "Full C" ? 4427.22744881018 ? ? bmse000194 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 ? ? bmse000194 5 3 $software_3 ? ? bmse000194 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? "1 bond" bmse000194 5 2 ? ? bmse000194 5 3 ? ? bmse000194 5 4 ? ? bmse000194 5 5 ? ? bmse000194 5 6 ? ? bmse000194 5 7 ? ? bmse000194 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.763 ? ? bmse000194 5 1 2 56.987 ? ? bmse000194 5 2 1 3.75 ? ? bmse000194 5 2 2 57.29 ? ? bmse000194 5 3 1 3.236 ? ? bmse000194 5 3 2 43.149 ? ? bmse000194 5 4 1 2.345 ? ? bmse000194 5 4 2 36.153 ? ? bmse000194 5 5 1 2.078 ? ? bmse000194 5 5 2 29.663 ? ? bmse000194 5 6 1 1.913 ? ? bmse000194 5 6 2 30.256 ? ? bmse000194 5 7 1 1.683 ? ? bmse000194 5 7 2 26.538 ? ? bmse000194 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 3.763 ? ? ? 1 1 1 H29 "Long range coupling with peak(s) 6" bmse000194 5 1 2 ? ? 56.987 ? ? ? 1 1 1 C4 ? bmse000194 5 2 1 ? ? 3.75 ? ? ? 1 1 1 H39 "Long range coupling with peak(s) 5" bmse000194 5 2 2 ? ? 57.29 ? ? ? 1 1 1 C14 ? bmse000194 5 3 1 ? ? 3.236 ? ? ? 1 1 1 H27 "Long range coupling with peak(s) 7" bmse000194 5 3 1 ? ? 3.236 ? ? ? 1 1 1 H28 "Long range coupling with peak(s) 7" bmse000194 5 3 2 ? ? 43.149 ? ? ? 1 1 1 C3 ? bmse000194 5 4 1 ? ? 2.345 ? ? ? 1 1 1 H40 "Long range coupling with peak(s) 5" bmse000194 5 4 1 ? ? 2.345 ? ? ? 1 1 1 H41 "Long range coupling with peak(s) 5" bmse000194 5 4 2 ? ? 36.153 ? ? ? 1 1 1 C15 ? bmse000194 5 5 1 ? ? 2.078 ? ? ? 1 1 1 H37 "Long range coupling with peak(s) 4, 2" bmse000194 5 5 1 ? ? 2.078 ? ? ? 1 1 1 H38 "Long range coupling with peak(s) 4, 2" bmse000194 5 5 2 ? ? 29.663 ? ? ? 1 1 1 C13 ? bmse000194 5 6 1 ? ? 1.913 ? ? ? 1 1 1 H25 "Long range coupling with peak(s) 1, 7" bmse000194 5 6 1 ? ? 1.913 ? ? ? 1 1 1 H26 "Long range coupling with peak(s) 1, 7" bmse000194 5 6 2 ? ? 30.256 ? ? ? 1 1 1 C2 ? bmse000194 5 7 1 ? ? 1.683 ? ? ? 1 1 1 H23 "Long range coupling with peak(s) 3, 6" bmse000194 5 7 1 ? ? 1.683 ? ? ? 1 1 1 H34 "Long range coupling with peak(s) 3, 6" bmse000194 5 7 2 ? ? 26.538 ? ? ? 1 1 1 C1 ? bmse000194 5 stop_ save_