data_bmse000194 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000194 _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.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 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000194 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000194 4 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000194 5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000194 6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000194 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000194 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000194 9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000194 10 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000194 11 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000194 12 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000194 13 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000194 14 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000194 15 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000194 16 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85165013 to database loop' bmse000194 17 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000194 18 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000194 19 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000194 stop_ save_ ############### # Citations # ############### 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 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. 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_ ############################################# # Molecular system (assembly) description # ############################################# 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.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 L_arginine_L_glutamate 1 $L_arginine_L_glutamate yes native no no bmse000194 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_arginine_L_glutamate _Entity.Sf_category entity _Entity.Sf_framecode L_arginine_L_glutamate _Entity.Entry_ID bmse000194 _Entity.ID 1 _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_ #################### # 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 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.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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _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_ ######################### # 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 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.Production_method _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_ ################################# # 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 bmse000194 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'L-Arginine L-Glutamate' _Chem_comp.Type non-polymer _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)/t4-;3-/m01/s1 _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 bmse000194.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000194.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 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_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/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) ; INCHI na na bmse000194 1 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)/t4-;3-/m01/s1 INCHI ALATIS 3.003 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.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 C1 C 2.2690 3.6200 1 bmse000194 1 C2 C 3.1350 4.1200 2 bmse000194 1 C3 C 2.2690 2.6200 3 bmse000194 1 C4 C 3.1350 5.1200 4 bmse000194 1 N10 N 1.4030 2.1200 5 bmse000194 1 C5 C 4.0010 5.6200 6 bmse000194 1 N7 N 2.2690 5.6200 7 bmse000194 1 C6 C 1.4030 1.1200 8 bmse000194 1 O11 O 4.0010 6.6200 9 bmse000194 1 O12 O 4.8671 5.1200 10 bmse000194 1 N8 N 0.5369 0.6200 11 bmse000194 1 N9 N 2.2690 0.6200 12 bmse000194 1 C27 C 2.4335 11.2400 13 bmse000194 1 C29 C 2.4335 12.2400 14 bmse000194 1 C28 C 1.5675 10.7400 15 bmse000194 1 C31 C 3.2996 12.7400 16 bmse000194 1 N32 N 1.5675 12.7400 17 bmse000194 1 C30 C 1.5675 9.7400 18 bmse000194 1 O35 O 3.2996 13.7400 19 bmse000194 1 O36 O 4.1656 12.2400 20 bmse000194 1 O33 O 2.4335 9.2400 21 bmse000194 1 O34 O 0.7015 9.2400 22 bmse000194 1 H13 H 2.0569 4.2026 23 bmse000194 1 H14 H 1.6584 3.5123 24 bmse000194 1 H15 H 3.3471 3.5374 25 bmse000194 1 H16 H 3.7456 4.2277 26 bmse000194 1 H17 H 2.4810 2.0374 27 bmse000194 1 H18 H 2.8796 2.7277 28 bmse000194 1 H19 H 3.1350 5.7400 29 bmse000194 1 H20 H 1.7321 5.3100 30 bmse000194 1 H21 H 2.2690 6.2400 31 bmse000194 1 H26 H 5.4040 5.4300 32 bmse000194 1 H22 H 0.5369 0.0000 33 bmse000194 1 H23 H 0.0000 0.9300 34 bmse000194 1 H24 H 2.2690 0.0000 35 bmse000194 1 H25 H 2.8059 0.9300 36 bmse000194 1 H37 H 2.6456 10.6574 37 bmse000194 1 H38 H 3.0441 11.3477 38 bmse000194 1 H41 H 1.8966 11.9300 39 bmse000194 1 H39 H 1.3555 11.3226 40 bmse000194 1 H40 H 0.9569 10.6323 41 bmse000194 1 H42 H 1.0306 12.4300 42 bmse000194 1 H43 H 1.5675 13.3600 43 bmse000194 1 H45 H 4.7025 12.5500 44 bmse000194 1 H44 H 0.7015 8.6200 45 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 N10 N5 BMRB bmse000194 1 C5 C6 BMRB bmse000194 1 N7 N7 BMRB bmse000194 1 C6 C8 BMRB bmse000194 1 O11 O9 BMRB bmse000194 1 O12 O10 BMRB bmse000194 1 N8 N11 BMRB bmse000194 1 N9 N12 BMRB bmse000194 1 C27 C13 BMRB bmse000194 1 C29 C14 BMRB bmse000194 1 C28 C15 BMRB bmse000194 1 C31 C16 BMRB bmse000194 1 N32 N17 BMRB bmse000194 1 C30 C18 BMRB bmse000194 1 O35 O19 BMRB bmse000194 1 O36 O20 BMRB bmse000194 1 O33 O21 BMRB bmse000194 1 O34 O22 BMRB bmse000194 1 H13 H23 BMRB bmse000194 1 H14 H24 BMRB bmse000194 1 H15 H25 BMRB bmse000194 1 H16 H26 BMRB bmse000194 1 H17 H27 BMRB bmse000194 1 H18 H28 BMRB bmse000194 1 H19 H29 BMRB bmse000194 1 H20 H30 BMRB bmse000194 1 H21 H31 BMRB bmse000194 1 H26 H32 BMRB bmse000194 1 H22 H33 BMRB bmse000194 1 H23 H34 BMRB bmse000194 1 H24 H35 BMRB bmse000194 1 H25 H36 BMRB bmse000194 1 H37 H37 BMRB bmse000194 1 H38 H38 BMRB bmse000194 1 H41 H39 BMRB bmse000194 1 H39 H40 BMRB bmse000194 1 H40 H41 BMRB bmse000194 1 H42 H42 BMRB bmse000194 1 H43 H43 BMRB bmse000194 1 H45 H44 BMRB bmse000194 1 H44 H45 BMRB bmse000194 1 C1 C1 ALATIS bmse000194 1 C2 C2 ALATIS bmse000194 1 C3 C3 ALATIS bmse000194 1 C4 C4 ALATIS bmse000194 1 N10 N10 ALATIS bmse000194 1 C5 C5 ALATIS bmse000194 1 N7 N7 ALATIS bmse000194 1 C6 C6 ALATIS bmse000194 1 O11 O11 ALATIS bmse000194 1 O12 O12 ALATIS bmse000194 1 N8 N8 ALATIS bmse000194 1 N9 N9 ALATIS bmse000194 1 C27 C27 ALATIS bmse000194 1 C29 C29 ALATIS bmse000194 1 C28 C28 ALATIS bmse000194 1 C31 C31 ALATIS bmse000194 1 N32 N32 ALATIS bmse000194 1 C30 C30 ALATIS bmse000194 1 O35 O35 ALATIS bmse000194 1 O36 O36 ALATIS bmse000194 1 O33 O33 ALATIS bmse000194 1 O34 O34 ALATIS bmse000194 1 H13 H13 ALATIS bmse000194 1 H14 H14 ALATIS bmse000194 1 H15 H15 ALATIS bmse000194 1 H16 H16 ALATIS bmse000194 1 H17 H17 ALATIS bmse000194 1 H18 H18 ALATIS bmse000194 1 H19 H19 ALATIS bmse000194 1 H20 H20 ALATIS bmse000194 1 H21 H21 ALATIS bmse000194 1 H26 H26 ALATIS bmse000194 1 H22 H22 ALATIS bmse000194 1 H23 H23 ALATIS bmse000194 1 H24 H24 ALATIS bmse000194 1 H25 H25 ALATIS bmse000194 1 H37 H37 ALATIS bmse000194 1 H38 H38 ALATIS bmse000194 1 H41 H41 ALATIS bmse000194 1 H39 H39 ALATIS bmse000194 1 H40 H40 ALATIS bmse000194 1 H42 H42 ALATIS bmse000194 1 H43 H43 ALATIS bmse000194 1 H45 H45 ALATIS bmse000194 1 H44 H44 ALATIS 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.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 H13 bmse000194 1 4 covalent SING C1 H14 bmse000194 1 5 covalent SING C2 C4 bmse000194 1 6 covalent SING C2 H15 bmse000194 1 7 covalent SING C2 H16 bmse000194 1 8 covalent SING C3 N10 bmse000194 1 9 covalent SING C3 H17 bmse000194 1 10 covalent SING C3 H18 bmse000194 1 11 covalent SING C4 C5 bmse000194 1 12 covalent SING C4 N7 bmse000194 1 13 covalent SING C4 H19 bmse000194 1 14 covalent DOUB N10 C6 bmse000194 1 15 covalent DOUB C5 O11 bmse000194 1 16 covalent SING C5 O12 bmse000194 1 17 covalent SING N7 H20 bmse000194 1 18 covalent SING N7 H21 bmse000194 1 19 covalent SING C6 N8 bmse000194 1 20 covalent SING C6 N9 bmse000194 1 21 covalent SING O12 H26 bmse000194 1 22 covalent SING N8 H22 bmse000194 1 23 covalent SING N8 H23 bmse000194 1 24 covalent SING N9 H24 bmse000194 1 25 covalent SING N9 H25 bmse000194 1 26 covalent SING C27 C29 bmse000194 1 27 covalent SING C27 C28 bmse000194 1 28 covalent SING C27 H37 bmse000194 1 29 covalent SING C27 H38 bmse000194 1 30 covalent SING C29 C31 bmse000194 1 31 covalent SING C29 N32 bmse000194 1 32 covalent SING C29 H41 bmse000194 1 33 covalent SING C28 C30 bmse000194 1 34 covalent SING C28 H39 bmse000194 1 35 covalent SING C28 H40 bmse000194 1 36 covalent DOUB C31 O35 bmse000194 1 37 covalent SING C31 O36 bmse000194 1 38 covalent SING N32 H42 bmse000194 1 39 covalent SING N32 H43 bmse000194 1 40 covalent DOUB C30 O33 bmse000194 1 41 covalent SING C30 O34 bmse000194 1 42 covalent SING O36 H45 bmse000194 1 43 covalent SING O34 H44 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _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_ ####################### # 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 bmse000194 _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 bmse000194 1 temperature 298 K bmse000194 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000194 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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' loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## 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_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000194 _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_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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000194 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000194 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000194 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000194 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000194 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000194 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000194 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000194 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000194 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000194 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000194 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000194 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000194 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000194 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000194 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000194 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000194 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000194 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 bmse000194 _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 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 # # # # 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 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 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.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.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 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 C27 C 13 29.682 1 C13 bmse000194 1 6 1 1 1 C29 C 13 57.326 1 C14 bmse000194 1 7 1 1 1 C28 C 13 36.177 1 C15 bmse000194 1 8 1 1 1 H13 H 1 1.684 1 H23 bmse000194 1 9 1 1 1 H14 H 1 1.684 1 H24 bmse000194 1 10 1 1 1 H15 H 1 1.905 1 H25 bmse000194 1 11 1 1 1 H16 H 1 1.905 1 H26 bmse000194 1 12 1 1 1 H17 H 1 3.233 1 H27 bmse000194 1 13 1 1 1 H18 H 1 3.233 1 H28 bmse000194 1 14 1 1 1 H19 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 H41 H 1 3.75 1 H39 bmse000194 1 18 1 1 1 H39 H 1 2.34 1 H40 bmse000194 1 19 1 1 1 H40 H 1 2.34 1 H41 bmse000194 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 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 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' 4807.69230769231 bmse000194 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_2 bmse000194 1 2 $software_4 bmse000194 1 stop_ loop_ _Peak.ID _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.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.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.Val _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 3.763 1 1 1 H19 bmse000194 1 2 1 3.75 1 1 1 H41 bmse000194 1 3 1 3.233 1 1 1 H17 bmse000194 1 3 1 3.233 1 1 1 H18 bmse000194 1 4 1 2.34 1 1 1 H39 bmse000194 1 4 1 2.34 1 1 1 H40 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 H15 bmse000194 1 6 1 1.905 1 1 1 H16 bmse000194 1 7 1 1.684 1 1 1 H13 bmse000194 1 7 1 1.684 1 1 1 H14 bmse000194 1 stop_ loop_ _Spectral_transition.ID _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.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.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 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' 25062.656641604 bmse000194 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_2 bmse000194 2 2 $software_4 bmse000194 2 stop_ loop_ _Peak.ID _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.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.Val _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 57.326 1 1 1 C29 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 C28 bmse000194 2 5 1 30.281 1 1 1 C2 bmse000194 2 6 1 29.682 1 1 1 C27 bmse000194 2 7 1 26.565 1 1 1 C1 bmse000194 2 stop_ loop_ _Spectral_transition.ID _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.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.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 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' 17123.2876712329 bmse000194 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 2 $software_2 bmse000194 3 stop_ loop_ _Peak.ID _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.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.Val _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 57.332 1 1 1 C29 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 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' 17123.2876712329 bmse000194 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 2 $software_2 bmse000194 4 stop_ loop_ _Peak.ID _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.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.Val _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 57.329 1 1 1 C29 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 C28 bmse000194 4 5 1 30.285 1 1 1 C2 bmse000194 4 6 1 29.68 1 1 1 C27 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 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' 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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000194 5 3 $software_3 bmse000194 5 stop_ loop_ _Peak.ID _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.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.Val _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 H19 '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 H41 'Long range coupling with peak(s) 5' bmse000194 5 2 2 57.29 1 1 1 C29 ? bmse000194 5 3 1 3.236 1 1 1 H17 'Long range coupling with peak(s) 7' bmse000194 5 3 1 3.236 1 1 1 H18 '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 H39 'Long range coupling with peak(s) 5' bmse000194 5 4 1 2.345 1 1 1 H40 'Long range coupling with peak(s) 5' bmse000194 5 4 2 36.153 1 1 1 C28 ? 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 C27 ? bmse000194 5 6 1 1.913 1 1 1 H15 'Long range coupling with peak(s) 1, 7' bmse000194 5 6 1 1.913 1 1 1 H16 '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 H13 'Long range coupling with peak(s) 3, 6' bmse000194 5 7 1 1.683 1 1 1 H23 'Long range coupling with peak(s) 3, 6' bmse000194 5 7 2 26.538 1 1 1 C1 ? bmse000194 5 stop_ save_