data_bmst000186 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000186 _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 2011-09-14 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype theoretical _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 William Westler M. ? bmst000186 2 John Markley L. ? bmst000186 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolics 'Madison Metabolomics Consortium' MMC bmst000186 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000186 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000186 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original theoretical calculations from NMRFAM' bmst000186 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000186 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000186 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000186 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000186 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000186 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.URI _Auxiliary_files.DOI _Auxiliary_files.Path _Auxiliary_files.Format _Auxiliary_files.Details _Auxiliary_files.Entry_ID 1 . . L_arginine_L_glutamate_163138_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000186 2 . . L_arginine_L_glutamate_163138.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000186 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000186 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 18940862 _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. ? bmst000186 1 2 T. Barrett T. ? ? bmst000186 1 3 D. Benson D. A. ? bmst000186 1 4 S. Bryant S. H. ? bmst000186 1 5 K. Canese K. ? ? bmst000186 1 6 V. Chetvenin V. ? ? bmst000186 1 7 D. Church D. M. ? bmst000186 1 8 M. DiCuccio M. ? ? bmst000186 1 9 R. Edgar R. ? ? bmst000186 1 10 S. Federhen S. ? ? bmst000186 1 11 L. Geer L. Y. ? bmst000186 1 12 W. Helmberg W. ? ? bmst000186 1 13 Y. Kapustin Y. ? ? bmst000186 1 14 D. Kenton D. L. ? bmst000186 1 15 O. Khovayko O. ? ? bmst000186 1 16 D. Lipman D. J. ? bmst000186 1 17 T. Madden T. L. ? bmst000186 1 18 D. Maglott D. R. ? bmst000186 1 19 J. Ostell J. ? ? bmst000186 1 20 K. Pruitt K. D. ? bmst000186 1 21 G. Schuler G. D. ? bmst000186 1 22 L. Schriml L. M. ? bmst000186 1 23 E. Sequeira E. ? ? bmst000186 1 24 S. Sherry S. T. ? bmst000186 1 25 K. Sirotkin K. ? ? bmst000186 1 26 A. Souvorov A. ? ? bmst000186 1 27 G. Starchenko G. ? ? bmst000186 1 28 T. Suzek T. O. ? bmst000186 1 29 R. Tatusov R. ? ? bmst000186 1 30 T. Tatusova T. A. ? bmst000186 1 31 L. Bagner L. ? ? bmst000186 1 32 E. Yaschenko E. ? ? bmst000186 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000186 _Assembly.ID 1 _Assembly.Name ASSEMBLY_NAME _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 ENT_NAME 1 $L_arginine_L_glutamate yes native no no ? ? ? bmst000186 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 bmst000186 _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 bmst000186 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 bmst000186 _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=1/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)/f/h11H,8-9H2;7,9H ; _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 332.201736713 _Chem_comp.Image_file_name bmst000186.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000186.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 NCI-C02120 synonym bmst000186 1 Ginamate synonym bmst000186 1 'Glutamic acid, L-, compd. with L-arginine (1:1) (8CI)' synonym bmst000186 1 'Arginine glutamate' synonym bmst000186 1 'L-Glutamic acid, cpd with L-arginine (1:1)' synonym bmst000186 1 'L-Glutamic acid, compd. with L-arginine (1:1)' synonym bmst000186 1 'Arginine glutamate [USAN:BAN:JAN]' synonym bmst000186 1 Modumate synonym bmst000186 1 Argimate synonym bmst000186 1 Glutepar synonym bmst000186 1 'Arginine, glutamate, L-' synonym bmst000186 1 Glutargin synonym bmst000186 1 'L-Arginine L-glutamate' synonym bmst000186 1 'L-Arginine L-glutamate (1:1)' synonym bmst000186 1 Arginylglutamate synonym bmst000186 1 '1-ARGININE GLUTAMATE' synonym bmst000186 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 bmst000186 1 '2-aminoglutaric acid; 2-amino-5-guanidino-pentanoic acid' IUPAC_TRADITIONAL bmst000186 1 '2-amino-5-guanidino-pentanoic acid; 2-aminopentanedioic acid' IUPAC_CAS bmst000186 1 '2-amino-5-guanidino-pentanoic acid; 2-aminopentanedioic acid' IUPAC_OPENEYE bmst000186 1 '2-amino-5-(diaminomethylideneamino)pentanoic acid; 2-aminopentanedioic acid' IUPAC_SYSTEMATIC bmst000186 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 bmst000186 1 Canonical C(CC(C(=O)O)N)CN=C(N)N.C(CC(=O)O)C(C(=O)O)N bmst000186 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.Model_Cartn_x _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 2.2690 3.6200 -8.025 -0.173 -0.059 1 bmst000186 1 C2 C ? ? ? ? 3.1350 4.1200 -6.562 -0.236 0.389 2 bmst000186 1 C3 C ? ? ? ? 2.2690 2.6200 -8.753 1.066 0.469 3 bmst000186 1 C4 C ? ? ? ? 3.1350 5.1200 -5.839 -1.518 -0.088 4 bmst000186 1 N5 N ? ? ? ? 1.4030 2.1200 -10.131 1.073 0.008 5 bmst000186 1 C6 C ? ? ? ? 4.0010 5.6200 -4.344 -1.401 0.217 6 bmst000186 1 N7 N ? ? ? ? 2.2690 5.6200 -6.441 -2.705 0.508 7 bmst000186 1 C8 C ? ? ? ? 1.4030 1.1200 -10.818 2.148 0.106 8 bmst000186 1 O9 O ? ? ? ? 4.0010 6.6200 -3.762 -1.999 1.096 9 bmst000186 1 O10 O ? ? ? ? 4.8671 5.1200 -3.717 -0.519 -0.602 10 bmst000186 1 N11 N ? ? ? ? 0.5369 0.6200 -12.095 2.219 -0.468 11 bmst000186 1 N12 N ? ? ? ? 2.2690 0.6200 -10.460 3.337 0.746 12 bmst000186 1 C13 C ? ? ? ? 2.4335 11.2400 8.990 -0.307 -0.399 13 bmst000186 1 C14 C ? ? ? ? 2.4335 12.2400 10.393 0.049 0.145 14 bmst000186 1 C15 C ? ? ? ? 1.5675 10.7400 8.279 0.927 -0.974 15 bmst000186 1 C16 C ? ? ? ? 3.2996 12.7400 11.107 -1.235 0.577 16 bmst000186 1 N17 N ? ? ? ? 1.5675 12.7400 10.291 1.025 1.224 17 bmst000186 1 C18 C ? ? ? ? 1.5675 9.7400 6.864 0.658 -1.433 18 bmst000186 1 O19 O ? ? ? ? 3.2996 13.7400 11.300 -1.568 1.726 19 bmst000186 1 O20 O ? ? ? ? 4.1656 12.2400 11.489 -1.990 -0.481 20 bmst000186 1 O21 O ? ? ? ? 2.4335 9.2400 6.400 0.952 -2.512 21 bmst000186 1 O22 O ? ? ? ? 0.7015 9.2400 6.124 0.042 -0.472 22 bmst000186 1 H23 H ? ? ? ? 2.0569 4.2026 -8.077 -0.167 -1.157 23 bmst000186 1 H24 H ? ? ? ? 1.6584 3.5123 -8.554 -1.071 0.274 24 bmst000186 1 H25 H ? ? ? ? 3.3471 3.5374 -6.012 0.636 0.015 25 bmst000186 1 H26 H ? ? ? ? 3.7456 4.2277 -6.502 -0.199 1.488 26 bmst000186 1 H27 H ? ? ? ? 2.4810 2.0374 -8.711 1.061 1.573 27 bmst000186 1 H28 H ? ? ? ? 2.8796 2.7277 -8.199 1.970 0.146 28 bmst000186 1 H29 H ? ? ? ? 3.1350 5.7400 -5.947 -1.582 -1.178 29 bmst000186 1 H30 H ? ? ? ? 1.7321 5.3100 -6.042 -3.539 0.079 30 bmst000186 1 H31 H ? ? ? ? 2.2690 6.2400 -6.158 -2.750 1.487 31 bmst000186 1 H32 H ? ? ? ? 5.4040 5.4300 -2.786 -0.492 -0.311 32 bmst000186 1 H33 H ? ? ? ? 0.5369 0.0000 -12.377 1.300 -0.794 33 bmst000186 1 H34 H ? ? ? ? 0.0000 0.9300 -12.793 2.618 0.152 34 bmst000186 1 H35 H ? ? ? ? 2.2690 0.0000 -10.809 4.173 0.292 35 bmst000186 1 H36 H ? ? ? ? 2.8059 0.9300 -9.479 3.412 0.980 36 bmst000186 1 H37 H ? ? ? ? 2.6456 10.6574 9.090 -1.082 -1.166 37 bmst000186 1 H38 H ? ? ? ? 3.0441 11.3477 8.391 -0.731 0.415 38 bmst000186 1 H39 H ? ? ? ? 1.8966 11.9300 10.977 0.491 -0.672 39 bmst000186 1 H40 H ? ? ? ? 1.3555 11.3226 8.822 1.332 -1.832 40 bmst000186 1 H41 H ? ? ? ? 0.9569 10.6323 8.253 1.703 -0.199 41 bmst000186 1 H42 H ? ? ? ? 1.0306 12.4300 11.217 1.388 1.446 42 bmst000186 1 H43 H ? ? ? ? 1.5675 13.3600 9.985 0.539 2.068 43 bmst000186 1 H44 H ? ? ? ? 4.7025 12.5500 11.903 -2.794 -0.113 44 bmst000186 1 H45 H ? ? ? ? 0.7015 8.6200 5.236 -0.078 -0.859 45 bmst000186 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 ? bmst000186 1 C2 C2 ? bmst000186 1 C3 C3 ? bmst000186 1 C4 C4 ? bmst000186 1 N5 N5 ? bmst000186 1 C6 C6 ? bmst000186 1 N7 N7 ? bmst000186 1 C8 C8 ? bmst000186 1 O9 O9 ? bmst000186 1 O10 O10 ? bmst000186 1 N11 N11 ? bmst000186 1 N12 N12 ? bmst000186 1 C13 C13 ? bmst000186 1 C14 C14 ? bmst000186 1 C15 C15 ? bmst000186 1 C16 C16 ? bmst000186 1 N17 N17 ? bmst000186 1 C18 C18 ? bmst000186 1 O19 O19 ? bmst000186 1 O20 O20 ? bmst000186 1 O21 O21 ? bmst000186 1 O22 O22 ? bmst000186 1 H23 H23 ? bmst000186 1 H24 H24 ? bmst000186 1 H25 H25 ? bmst000186 1 H26 H26 ? bmst000186 1 H27 H27 ? bmst000186 1 H28 H28 ? bmst000186 1 H29 H29 ? bmst000186 1 H30 H30 ? bmst000186 1 H31 H31 ? bmst000186 1 H32 H32 ? bmst000186 1 H33 H33 ? bmst000186 1 H34 H34 ? bmst000186 1 H35 H35 ? bmst000186 1 H36 H36 ? bmst000186 1 H37 H37 ? bmst000186 1 H38 H38 ? bmst000186 1 H39 H39 ? bmst000186 1 H40 H40 ? bmst000186 1 H41 H41 ? bmst000186 1 H42 H42 ? bmst000186 1 H43 H43 ? bmst000186 1 H44 H44 ? bmst000186 1 H45 H45 ? bmst000186 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 ? bmst000186 1 2 covalent SING C1 C3 ? bmst000186 1 3 covalent SING C1 H23 ? bmst000186 1 4 covalent SING C1 H24 ? bmst000186 1 5 covalent SING C2 C4 ? bmst000186 1 6 covalent SING C2 H25 ? bmst000186 1 7 covalent SING C2 H26 ? bmst000186 1 8 covalent SING C3 N5 ? bmst000186 1 9 covalent SING C3 H27 ? bmst000186 1 10 covalent SING C3 H28 ? bmst000186 1 11 covalent SING C4 C6 ? bmst000186 1 12 covalent SING C4 N7 ? bmst000186 1 13 covalent SING C4 H29 ? bmst000186 1 14 covalent DOUB N5 C8 ? bmst000186 1 15 covalent DOUB C6 O9 ? bmst000186 1 16 covalent SING C6 O10 ? bmst000186 1 17 covalent SING N7 H30 ? bmst000186 1 18 covalent SING N7 H31 ? bmst000186 1 19 covalent SING C8 N11 ? bmst000186 1 20 covalent SING C8 N12 ? bmst000186 1 21 covalent SING O10 H32 ? bmst000186 1 22 covalent SING N11 H33 ? bmst000186 1 23 covalent SING N11 H34 ? bmst000186 1 24 covalent SING N12 H35 ? bmst000186 1 25 covalent SING N12 H36 ? bmst000186 1 26 covalent SING C13 C14 ? bmst000186 1 27 covalent SING C13 C15 ? bmst000186 1 28 covalent SING C13 H37 ? bmst000186 1 29 covalent SING C13 H38 ? bmst000186 1 30 covalent SING C14 C16 ? bmst000186 1 31 covalent SING C14 N17 ? bmst000186 1 32 covalent SING C14 H39 ? bmst000186 1 33 covalent SING C15 C18 ? bmst000186 1 34 covalent SING C15 H40 ? bmst000186 1 35 covalent SING C15 H41 ? bmst000186 1 36 covalent DOUB C16 O19 ? bmst000186 1 37 covalent SING C16 O20 ? bmst000186 1 38 covalent SING N17 H42 ? bmst000186 1 39 covalent SING N17 H43 ? bmst000186 1 40 covalent DOUB C18 O21 ? bmst000186 1 41 covalent SING C18 O22 ? bmst000186 1 42 covalent SING O20 H44 ? bmst000186 1 43 covalent SING O22 H45 ? bmst000186 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 163138 sid ? 'L-Arginine L-Glutamate' ? 'matching entry' ? bmst000186 1 no PubChem 20317 cid ? 'L-Arginine L-Glutamate' ? 'matching entry' ? bmst000186 1 no 'CAS Registry' 3054-36-2 'registry number' ? 'L-Arginine L-Glutamate' ? 'matching entry' ? bmst000186 1 no 'CAS Registry' 4320-30-3 'registry number' ? 'L-Arginine L-Glutamate' ? 'matching entry' ? bmst000186 1 no 'CAS Registry' 91250-27-0 'registry number' ? 'L-Arginine L-Glutamate' ? 'matching entry' ? bmst000186 1 no 'CAS Registry' 94601-78-2 'registry number' ? 'L-Arginine L-Glutamate' ? 'matching entry' ? bmst000186 1 no EINECS 224-350-0 ? ? 'L-Arginine L-Glutamate' ? 'matching entry' ? bmst000186 1 no NSC 122009 ? ? 'L-Arginine L-Glutamate' ? 'matching entry' ? bmst000186 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citations bmst000186 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000186 _Software.ID 1 _Software.Name Gaussian _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Gaussian, Inc.' ? http://www.gaussian.com/home.htm bmst000186 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000186 1 'chemical shift calculation' bmst000186 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 bmst000186 _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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 na direct ? bmst000186 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000186 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000186 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000186 1 stop_ save_ save_chem_shifts_calc_type _Chem_shifts_calc_type.Sf_category chem_shifts_calc_type _Chem_shifts_calc_type.Sf_framecode chem_shifts_calc_type _Chem_shifts_calc_type.Entry_ID bmst000186 _Chem_shifts_calc_type.ID 1 _Chem_shifts_calc_type.Calculation_level 'Density Functional Theory' _Chem_shifts_calc_type.Quantum_mechanical_method GIAO _Chem_shifts_calc_type.Quantum_mechanical_theory_level B3LYP _Chem_shifts_calc_type.Quantum_mechanical_basis_set 3-21g** _Chem_shifts_calc_type.Chem_shift_nucleus ? _Chem_shifts_calc_type.Chem_shift_reference_ID 1 _Chem_shifts_calc_type.Chem_shift_reference_label $chem_shift_reference _Chem_shifts_calc_type.Details ; Theoretical Chemical shift referencing and correction: 1H chemical shifts Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of TMS was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for TMS. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of TMS and applying the slope and intercept corrections obtained from the regression analysis. corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963 13C chemical shifts: Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of TMS was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for TMS. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis of theoretical versus experimental chemical shifts was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of TMS and applying the slope and intercept corrections obtained from the regression analysis. Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85 15N chemical shifts: A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of NH3_5 was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for NH3_5. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of NH3_5 and applying the slope and intercept corrections obtained from the regression analysis. Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088 31P chemical shifts: Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of H3PO4 was used as the reference (0 ppm) to obtain all other chemical shifts. No correction for linear bias or offset was applied to calculated 31P chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of H3PO4. Shift=(H3PO4_shielding - shielding) ; loop_ _Chem_shifts_calc_software.Software_ID _Chem_shifts_calc_software.Software_label _Chem_shifts_calc_software.Entry_ID _Chem_shifts_calc_software.Chem_shifts_calc_type_ID 1 $software_1 bmst000186 1 stop_ save_ ################################# # Theoretical chemical shifts # ################################# save_theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_category theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_framecode theoretical_chem_shifts _Theoretical_chem_shift_list.Entry_ID bmst000186 _Theoretical_chem_shift_list.ID 1 _Theoretical_chem_shift_list.Chem_shifts_calc_type_ID 1 _Theoretical_chem_shift_list.Chem_shifts_calc_type_label $chem_shifts_calc_type _Theoretical_chem_shift_list.Model_atomic_coordinates_ID 1 _Theoretical_chem_shift_list.Model_atomic_coordinates_label $conformer_family_coord_set_1 _Theoretical_chem_shift_list.Fermi_contact_spin_density_units ? _Theoretical_chem_shift_list.Chem_shift_1H_err ? _Theoretical_chem_shift_list.Chem_shift_2H_err ? _Theoretical_chem_shift_list.Chem_shift_13C_err ? _Theoretical_chem_shift_list.Chem_shift_15N_err ? _Theoretical_chem_shift_list.Chem_shift_19F_err ? _Theoretical_chem_shift_list.Chem_shift_31P_err ? _Theoretical_chem_shift_list.Details ? _Theoretical_chem_shift_list.Text_data_format ? _Theoretical_chem_shift_list.Text_data ? loop_ _Theoretical_chem_shift.ID _Theoretical_chem_shift.Entity_assembly_ID _Theoretical_chem_shift.Entity_ID _Theoretical_chem_shift.Comp_index_ID _Theoretical_chem_shift.Comp_ID _Theoretical_chem_shift.Atom_ID _Theoretical_chem_shift.Atom_type _Theoretical_chem_shift.Fermi_contact_spin_density _Theoretical_chem_shift.Val _Theoretical_chem_shift.Val_err _Theoretical_chem_shift.Auth_seq_ID _Theoretical_chem_shift.Auth_comp_ID _Theoretical_chem_shift.Auth_atom_ID _Theoretical_chem_shift.Entry_ID _Theoretical_chem_shift.Theoretical_chem_shift_list_ID 1 1 1 1 1 C1 C ? 31.669 ? L_arginine_L_glutamate ? ? bmst000186 1 2 1 1 1 1 C2 C ? 33.905 ? L_arginine_L_glutamate ? ? bmst000186 1 3 1 1 1 1 C3 C ? 49.485 ? L_arginine_L_glutamate ? ? bmst000186 1 4 1 1 1 1 C4 C ? 57.448 ? L_arginine_L_glutamate ? ? bmst000186 1 5 1 1 1 1 N5 N ? 203.961 ? L_arginine_L_glutamate ? ? bmst000186 1 6 1 1 1 1 C6 C ? 191.916 ? L_arginine_L_glutamate ? ? bmst000186 1 7 1 1 1 1 N7 N ? 35.539 ? L_arginine_L_glutamate ? ? bmst000186 1 8 1 1 1 1 C8 C ? 153.992 ? L_arginine_L_glutamate ? ? bmst000186 1 9 1 1 1 1 N11 N ? 74.222 ? L_arginine_L_glutamate ? ? bmst000186 1 10 1 1 1 1 N12 N ? 68.981 ? L_arginine_L_glutamate ? ? bmst000186 1 11 1 1 1 1 C13 C ? 32.038 ? L_arginine_L_glutamate ? ? bmst000186 1 12 1 1 1 1 C14 C ? 56.783 ? L_arginine_L_glutamate ? ? bmst000186 1 13 1 1 1 1 C15 C ? 34.393 ? L_arginine_L_glutamate ? ? bmst000186 1 14 1 1 1 1 C16 C ? 190.553 ? L_arginine_L_glutamate ? ? bmst000186 1 15 1 1 1 1 N17 N ? 33.379 ? L_arginine_L_glutamate ? ? bmst000186 1 16 1 1 1 1 C18 C ? 184.938 ? L_arginine_L_glutamate ? ? bmst000186 1 17 1 1 1 1 H23 H ? 2.605 ? L_arginine_L_glutamate ? ? bmst000186 1 18 1 1 1 1 H24 H ? 4.077 ? L_arginine_L_glutamate ? ? bmst000186 1 19 1 1 1 1 H25 H ? 2.648 ? L_arginine_L_glutamate ? ? bmst000186 1 20 1 1 1 1 H26 H ? 2.270 ? L_arginine_L_glutamate ? ? bmst000186 1 21 1 1 1 1 H27 H ? 3.960 ? L_arginine_L_glutamate ? ? bmst000186 1 22 1 1 1 1 H28 H ? 3.756 ? L_arginine_L_glutamate ? ? bmst000186 1 23 1 1 1 1 H29 H ? 4.216 ? L_arginine_L_glutamate ? ? bmst000186 1 24 1 1 1 1 H30 H ? 1.259 ? L_arginine_L_glutamate ? ? bmst000186 1 25 1 1 1 1 H31 H ? 1.505 ? L_arginine_L_glutamate ? ? bmst000186 1 26 1 1 1 1 H32 H ? 6.265 ? L_arginine_L_glutamate ? ? bmst000186 1 27 1 1 1 1 H33 H ? 3.396 ? L_arginine_L_glutamate ? ? bmst000186 1 28 1 1 1 1 H34 H ? 3.187 ? L_arginine_L_glutamate ? ? bmst000186 1 29 1 1 1 1 H35 H ? 3.471 ? L_arginine_L_glutamate ? ? bmst000186 1 30 1 1 1 1 H36 H ? 3.867 ? L_arginine_L_glutamate ? ? bmst000186 1 31 1 1 1 1 H37 H ? 3.076 ? L_arginine_L_glutamate ? ? bmst000186 1 32 1 1 1 1 H38 H ? 3.053 ? L_arginine_L_glutamate ? ? bmst000186 1 33 1 1 1 1 H39 H ? 4.063 ? L_arginine_L_glutamate ? ? bmst000186 1 34 1 1 1 1 H40 H ? 2.971 ? L_arginine_L_glutamate ? ? bmst000186 1 35 1 1 1 1 H41 H ? 4.840 ? L_arginine_L_glutamate ? ? bmst000186 1 36 1 1 1 1 H42 H ? 1.306 ? L_arginine_L_glutamate ? ? bmst000186 1 37 1 1 1 1 H43 H ? 1.706 ? L_arginine_L_glutamate ? ? bmst000186 1 38 1 1 1 1 H44 H ? 6.447 ? L_arginine_L_glutamate ? ? bmst000186 1 39 1 1 1 1 H45 H ? 6.242 ? L_arginine_L_glutamate ? ? bmst000186 1 stop_ save_ ##################################### # Conformer family coordinate set # ##################################### save_conformer_family_coord_set_1 _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode conformer_family_coord_set_1 _Conformer_family_coord_set.Entry_ID bmst000186 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.Details ? loop_ _Conformer_family_software.Software_ID _Conformer_family_software.Software_label _Conformer_family_software.Entry_ID _Conformer_family_software.Conformer_family_coord_set_ID 1 $software_1 bmst000186 1 stop_ loop_ _Atom_site.Model_ID _Atom_site.ID _Atom_site.Label_entity_assembly_ID _Atom_site.Label_entity_ID _Atom_site.Label_comp_index_ID _Atom_site.Label_comp_ID _Atom_site.Label_atom_ID _Atom_site.Auth_seq_ID _Atom_site.Auth_comp_ID _Atom_site.Auth_atom_ID _Atom_site.Type_symbol _Atom_site.Cartn_x _Atom_site.Cartn_y _Atom_site.Cartn_z _Atom_site.Entry_ID _Atom_site.Conformer_family_coord_set_ID 1 1 1 1 1 1 C1 1 1 C1 C -8.025 -0.173 -0.059 bmst000186 1 1 2 1 1 1 1 C2 1 1 C2 C -6.562 -0.236 0.389 bmst000186 1 1 3 1 1 1 1 C3 1 1 C3 C -8.753 1.066 0.469 bmst000186 1 1 4 1 1 1 1 C4 1 1 C4 C -5.839 -1.518 -0.088 bmst000186 1 1 5 1 1 1 1 N5 1 1 N5 N -10.131 1.073 0.008 bmst000186 1 1 6 1 1 1 1 C6 1 1 C6 C -4.344 -1.401 0.217 bmst000186 1 1 7 1 1 1 1 N7 1 1 N7 N -6.441 -2.705 0.508 bmst000186 1 1 8 1 1 1 1 C8 1 1 C8 C -10.818 2.148 0.106 bmst000186 1 1 9 1 1 1 1 O9 1 1 O9 O -3.762 -1.999 1.096 bmst000186 1 1 10 1 1 1 1 O10 1 1 O10 O -3.717 -0.519 -0.602 bmst000186 1 1 11 1 1 1 1 N11 1 1 N11 N -12.095 2.219 -0.468 bmst000186 1 1 12 1 1 1 1 N12 1 1 N12 N -10.460 3.337 0.746 bmst000186 1 1 13 1 1 1 1 C13 1 1 C13 C 8.990 -0.307 -0.399 bmst000186 1 1 14 1 1 1 1 C14 1 1 C14 C 10.393 0.049 0.145 bmst000186 1 1 15 1 1 1 1 C15 1 1 C15 C 8.279 0.927 -0.974 bmst000186 1 1 16 1 1 1 1 C16 1 1 C16 C 11.107 -1.235 0.577 bmst000186 1 1 17 1 1 1 1 N17 1 1 N17 N 10.291 1.025 1.224 bmst000186 1 1 18 1 1 1 1 C18 1 1 C18 C 6.864 0.658 -1.433 bmst000186 1 1 19 1 1 1 1 O19 1 1 O19 O 11.300 -1.568 1.726 bmst000186 1 1 20 1 1 1 1 O20 1 1 O20 O 11.489 -1.990 -0.481 bmst000186 1 1 21 1 1 1 1 O21 1 1 O21 O 6.400 0.952 -2.512 bmst000186 1 1 22 1 1 1 1 O22 1 1 O22 O 6.124 0.042 -0.472 bmst000186 1 1 23 1 1 1 1 H23 1 1 H23 H -8.077 -0.167 -1.157 bmst000186 1 1 24 1 1 1 1 H24 1 1 H24 H -8.554 -1.071 0.274 bmst000186 1 1 25 1 1 1 1 H25 1 1 H25 H -6.012 0.636 0.015 bmst000186 1 1 26 1 1 1 1 H26 1 1 H26 H -6.502 -0.199 1.488 bmst000186 1 1 27 1 1 1 1 H27 1 1 H27 H -8.711 1.061 1.573 bmst000186 1 1 28 1 1 1 1 H28 1 1 H28 H -8.199 1.970 0.146 bmst000186 1 1 29 1 1 1 1 H29 1 1 H29 H -5.947 -1.582 -1.178 bmst000186 1 1 30 1 1 1 1 H30 1 1 H30 H -6.042 -3.539 0.079 bmst000186 1 1 31 1 1 1 1 H31 1 1 H31 H -6.158 -2.750 1.487 bmst000186 1 1 32 1 1 1 1 H32 1 1 H32 H -2.786 -0.492 -0.311 bmst000186 1 1 33 1 1 1 1 H33 1 1 H33 H -12.377 1.300 -0.794 bmst000186 1 1 34 1 1 1 1 H34 1 1 H34 H -12.793 2.618 0.152 bmst000186 1 1 35 1 1 1 1 H35 1 1 H35 H -10.809 4.173 0.292 bmst000186 1 1 36 1 1 1 1 H36 1 1 H36 H -9.479 3.412 0.980 bmst000186 1 1 37 1 1 1 1 H37 1 1 H37 H 9.090 -1.082 -1.166 bmst000186 1 1 38 1 1 1 1 H38 1 1 H38 H 8.391 -0.731 0.415 bmst000186 1 1 39 1 1 1 1 H39 1 1 H39 H 10.977 0.491 -0.672 bmst000186 1 1 40 1 1 1 1 H40 1 1 H40 H 8.822 1.332 -1.832 bmst000186 1 1 41 1 1 1 1 H41 1 1 H41 H 8.253 1.703 -0.199 bmst000186 1 1 42 1 1 1 1 H42 1 1 H42 H 11.217 1.388 1.446 bmst000186 1 1 43 1 1 1 1 H43 1 1 H43 H 9.985 0.539 2.068 bmst000186 1 1 44 1 1 1 1 H44 1 1 H44 H 11.903 -2.794 -0.113 bmst000186 1 1 45 1 1 1 1 H45 1 1 H45 H 5.236 -0.078 -0.859 bmst000186 1 stop_ save_