data_52013 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52013 _Entry.Title ; 1H, 15N, 13C assignments of Clovibactin in DMSO ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-07-03 _Entry.Accession_date 2023-07-03 _Entry.Last_release_date 2023-07-03 _Entry.Original_release_date 2023-07-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Markus Weingarth . . . 0000-0003-0831-8673 52013 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52013 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 28 52013 '15N chemical shifts' 10 52013 '1H chemical shifts' 55 52013 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 2 . . 2023-11-06 2023-07-03 update BMRB 'update entry citation' 52013 1 . . 2023-08-09 2023-07-03 original author 'original release' 52013 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52013 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37611581 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An antibiotic from an uncultured bacterium binds to an immutable target ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cell _Citation.Journal_name_full Cell _Citation.Journal_volume 186 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1097-4172 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4059 _Citation.Page_last 4073 _Citation.Year 2023 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Rhythm Shukla R. . . . 52013 1 2 Aaron Peoples A. J. . . 52013 1 3 Kevin Ludwig K. C. . . 52013 1 4 Sourav Maity S. . . . 52013 1 5 Maik Derks . . . . 52013 1 6 Stefania 'De Benedetti' S. . . . 52013 1 7 Annika Krueger A. M. . . 52013 1 8 Bram Vermeulen . . . . 52013 1 9 Theresa Harbig T. . . . 52013 1 10 Francesca Lavore F. . . . 52013 1 11 Raj Kumar R. . . . 52013 1 12 Rodrigo Honorato R. V. . . 52013 1 13 Fabian Grein F. . . . 52013 1 14 Kay Nieselt K. . . . 52013 1 15 Yangping Liu Y. . . . 52013 1 16 Alexandre Bonvin . . . . 52013 1 17 Marc Baldus M. . . . 52013 1 18 Ulrich Kubitscheck U. . . . 52013 1 19 Eefjan Breukink E. . . . 52013 1 20 Catherine Achorn C. . . . 52013 1 21 Anthony Nitti A. . . . 52013 1 22 Christopher Schwalen C. J. . . 52013 1 23 Amy Spoering A. L. . . 52013 1 24 'Losee Lucy' Ling L. L. . . 52013 1 25 Dallas Hughes D. . . . 52013 1 26 Moreno Lelli M. . . . 52013 1 27 Wouter Roos W. H. . . 52013 1 28 Kim Lewis K. . . . 52013 1 29 Tanja Schneider T. . . . 52013 1 30 Markus Weingarth M. . . . 52013 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Antibiotics 52013 1 'animal models' 52013 1 'antibiotic resistance' 52013 1 'atomic force microscopy' 52013 1 'cell wall' 52013 1 infection 52013 1 'lipid II' 52013 1 'mechanism of action' 52013 1 peptidoglycan 52013 1 'solid state NMR' 52013 1 'uncultured bacteria' 52013 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52013 _Assembly.ID 1 _Assembly.Name 'Clovibactin in DMSO' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _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 clovibactin 1 $entity_1 . . yes native no no . . . 52013 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52013 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type other _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FXXSXALL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 903.5298 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Clovibactin (C43H70N10O11) is a novel depsipeptide isolated from E. terrae ssp. Clovibactin features two D-amino acids in its linear N-terminus and an uncommon residue D-3-hydroxyasparagine in the depsi-cycle. The compound's molecular scaffold bears some resemblance to the depsipeptide teixobactin, as reflected by a Tanimoto coefficient of 0.8761. However, clovibactin has a considerably shorter linear N-terminus (4 residues in clovibactin, 7 residues in teixobactin) that harbors the two positive charges present in the compound. Additionally, teixobactin contains one of its two positively charged amino acids in the macrolactone that is further represented by the presence of the unusual enduracididine residue, missing in clovibactin. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID antibiotic 52013 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PHE . 52013 1 2 . DLE . 52013 1 3 . DLY . 52013 1 4 . SER . 52013 1 5 . AHB . 52013 1 6 . ALA . 52013 1 7 . LEU . 52013 1 8 . LEU . 52013 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PHE 1 1 52013 1 . DLE 2 2 52013 1 . DLY 3 3 52013 1 . SER 4 4 52013 1 . AHB 5 5 52013 1 . ALA 6 6 52013 1 . LEU 7 7 52013 1 . LEU 8 8 52013 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52013 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1597781 organism . 'Eleftheria terrae' 'Eleftheria terrae' . . Bacteria . Eleftheria terrae 'ssp. carolina' . . . . . . . . . . . . 52013 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52013 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'purified from the natural source' . . . . . . . . . . . . . . . . 52013 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLE _Chem_comp.Entry_ID 52013 _Chem_comp.ID DLE _Chem_comp.Provenance PDB _Chem_comp.Name D-LEUCINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DLE _Chem_comp.PDB_code DLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code DLE _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1GMK _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 CC(C)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 52013 DLE CC(C)C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 52013 DLE CC(C)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52013 DLE CC(C)C[CH](N)C(O)=O SMILES CACTVS 3.341 52013 DLE InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 InChI InChI 1.03 52013 DLE O=C(O)C(N)CC(C)C SMILES ACDLabs 10.04 52013 DLE ROHFNLRQFUQHCH-RXMQYKEDSA-N InChIKey InChI 1.03 52013 DLE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-4-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52013 DLE D-leucine 'SYSTEMATIC NAME' ACDLabs 10.04 52013 DLE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _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_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 13.228 . -0.750 . 7.284 . 1.579 0.865 -0.459 1 . 52013 DLE CA CA CA CA . C . . R 0 . . . 1 N N . . . . 12.726 . -1.779 . 8.236 . 0.165 0.466 -0.464 2 . 52013 DLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.198 . -1.770 . 8.316 . -0.068 -0.596 0.610 3 . 52013 DLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 10.552 . -0.587 . 9.017 . 0.176 0.012 1.992 4 . 52013 DLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 9.440 . 0.069 . 8.179 . -0.879 1.083 2.272 5 . 52013 DLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 9.991 . -1.069 . 10.349 . 0.086 -1.083 3.055 6 . 52013 DLE C C C C . C . . N 0 . . . 1 N N . . . . 13.370 . -1.627 . 9.629 . -0.192 -0.096 -1.815 7 . 52013 DLE O O O O . O . . N 0 . . . 1 N N . . . . 13.261 . -0.584 . 10.279 . 0.647 -0.660 -2.477 8 . 52013 DLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.037 . -2.675 . 10.093 . -1.444 0.027 -2.284 9 . 52013 DLE H H H H . H . . N 0 . . . 1 N N . . . . 14.246 . -0.756 . 7.230 . 1.708 1.485 -1.245 10 . 52013 DLE H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 12.871 . 0.177 . 7.514 . 2.115 0.033 -0.655 11 . 52013 DLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.031 . -2.775 . 7.839 . -0.457 1.336 -0.256 12 . 52013 DLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.771 . -1.873 . 7.291 . 0.617 -1.429 0.452 13 . 52013 DLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 10.844 . -2.718 . 8.783 . -1.095 -0.955 0.548 14 . 52013 DLE HG HG HG HG . H . . N 0 . . . 1 N N . . . . 11.330 . 0.195 . 9.171 . 1.168 0.463 2.019 15 . 52013 DLE HD11 HD11 HD11 1HD1 . H . . N 0 . . . 0 N N . . . . 8.965 . 0.937 . 8.693 . -0.704 1.517 3.256 16 . 52013 DLE HD12 HD12 HD12 2HD1 . H . . N 0 . . . 0 N N . . . . 9.818 . 0.360 . 7.171 . -0.814 1.864 1.514 17 . 52013 DLE HD13 HD13 HD13 3HD1 . H . . N 0 . . . 0 N N . . . . 8.673 . -0.681 . 7.874 . -1.871 0.631 2.244 18 . 52013 DLE HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 N N . . . . 9.516 . -0.200 . 10.863 . -0.930 -1.475 3.088 19 . 52013 DLE HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 N N . . . . 9.295 . -1.932 . 10.234 . 0.777 -1.889 2.807 20 . 52013 DLE HD23 HD23 HD23 3HD2 . H . . N 0 . . . 0 N N . . . . 10.758 . -1.575 . 10.980 . 0.347 -0.668 4.028 21 . 52013 DLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.433 . -2.581 . 10.951 . -1.674 -0.334 -3.150 22 . 52013 DLE 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 52013 DLE 2 . SING N H N N 2 . 52013 DLE 3 . SING N H2 N N 3 . 52013 DLE 4 . SING CA CB N N 4 . 52013 DLE 5 . SING CA C N N 5 . 52013 DLE 6 . SING CA HA N N 6 . 52013 DLE 7 . SING CB CG N N 7 . 52013 DLE 8 . SING CB HB2 N N 8 . 52013 DLE 9 . SING CB HB3 N N 9 . 52013 DLE 10 . SING CG CD1 N N 10 . 52013 DLE 11 . SING CG CD2 N N 11 . 52013 DLE 12 . SING CG HG N N 12 . 52013 DLE 13 . SING CD1 HD11 N N 13 . 52013 DLE 14 . SING CD1 HD12 N N 14 . 52013 DLE 15 . SING CD1 HD13 N N 15 . 52013 DLE 16 . SING CD2 HD21 N N 16 . 52013 DLE 17 . SING CD2 HD22 N N 17 . 52013 DLE 18 . SING CD2 HD23 N N 18 . 52013 DLE 19 . DOUB C O N N 19 . 52013 DLE 20 . SING C OXT N N 20 . 52013 DLE 21 . SING OXT HXT N N 21 . 52013 DLE stop_ save_ save_chem_comp_DLY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLY _Chem_comp.Entry_ID 52013 _Chem_comp.ID DLY _Chem_comp.Provenance PDB _Chem_comp.Name D-LYSINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DLY _Chem_comp.PDB_code DLY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code DLY _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H14 N2 O2' _Chem_comp.Formula_weight 146.188 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1C4B _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 C(CCN)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 52013 DLY C(CCN)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52013 DLY InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 InChI InChI 1.03 52013 DLY KDXKERNSBIXSRK-RXMQYKEDSA-N InChIKey InChI 1.03 52013 DLY NCCCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 52013 DLY NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 52013 DLY O=C(O)C(N)CCCCN SMILES ACDLabs 10.04 52013 DLY stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2,6-diaminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52013 DLY D-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 52013 DLY stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _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_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 1.958 . -1.185 . 0.419 . 1.770 0.232 -1.331 1 . 52013 DLY CA CA CA CA . C . . R 0 . . . 1 N N . . . . 2.544 . 0.113 . 0.712 . 0.326 0.498 -1.348 2 . 52013 DLY C C C C . C . . N 0 . . . 1 N N . . . . 1.902 . 1.172 . -0.185 . -0.271 -0.054 -2.616 3 . 52013 DLY O O O O . O . . N 0 . . . 1 N N . . . . 0.678 . 1.242 . -0.292 . 0.220 -1.024 -3.143 4 . 52013 DLY CB CB CB CB . C . . N 0 . . . 1 N N . . . . 2.435 . 0.424 . 2.206 . -0.329 -0.173 -0.140 5 . 52013 DLY CG CG CG CG . C . . N 0 . . . 1 N N . . . . 2.618 . -0.842 . 3.046 . 0.277 0.387 1.147 6 . 52013 DLY CD CD CD CD . C . . N 0 . . . 1 N N . . . . 1.297 . -1.601 . 3.190 . -0.378 -0.283 2.355 7 . 52013 DLY CE CE CE CE . C . . N 0 . . . 1 N N . . . . 1.544 . -3.098 . 3.389 . 0.228 0.277 3.642 8 . 52013 DLY NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . 1.361 . -3.467 . 4.810 . -0.401 -0.367 4.802 9 . 52013 DLY OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 2.756 . 1.971 . -0.809 . -1.350 0.530 -3.160 10 . 52013 DLY H H H H . H . . N 0 . . . 1 N N . . . . 0.978 . -1.170 . 0.222 . 2.143 0.602 -2.193 11 . 52013 DLY H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 2.024 . -1.424 . -0.570 . 1.882 -0.769 -1.373 12 . 52013 DLY HA HA HA HA . H . . N 0 . . . 1 N N . . . . 3.606 . 0.053 . 0.471 . 0.153 1.573 -1.304 13 . 52013 DLY HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 1.462 . 0.868 . 2.419 . -0.157 -1.248 -0.184 14 . 52013 DLY HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 3.189 . 1.161 . 2.484 . -1.401 0.023 -0.152 15 . 52013 DLY HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 2.999 . -0.577 . 4.031 . 0.104 1.463 1.191 16 . 52013 DLY HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 3.363 . -1.486 . 2.579 . 1.349 0.191 1.159 17 . 52013 DLY HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 0.685 . -1.444 . 2.301 . -0.206 -1.359 2.311 18 . 52013 DLY HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 0.737 . -1.204 . 4.036 . -1.450 -0.087 2.343 19 . 52013 DLY HE2 HE2 HE2 1HE . H . . N 0 . . . 1 N N . . . . 2.554 . -3.352 . 3.067 . 0.055 1.352 3.686 20 . 52013 DLY HE3 HE3 HE3 2HE . H . . N 0 . . . 1 N N . . . . 0.857 . -3.671 . 2.766 . 1.300 0.080 3.655 21 . 52013 DLY HZ1 HZ1 HZ1 1HZ . H . . N 0 . . . 1 N N . . . . 0.413 . -3.297 . 5.129 . 0.027 0.031 5.624 22 . 52013 DLY HZ2 HZ2 HZ2 2HZ . H . . N 0 . . . 1 N N . . . . 1.976 . -2.941 . 5.422 . -1.367 -0.074 4.808 23 . 52013 DLY HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 2.357 . 2.628 . -1.366 . -1.734 0.175 -3.974 24 . 52013 DLY 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 52013 DLY 2 . SING N H N N 2 . 52013 DLY 3 . SING N H2 N N 3 . 52013 DLY 4 . SING CA C N N 4 . 52013 DLY 5 . SING CA CB N N 5 . 52013 DLY 6 . SING CA HA N N 6 . 52013 DLY 7 . DOUB C O N N 7 . 52013 DLY 8 . SING C OXT N N 8 . 52013 DLY 9 . SING CB CG N N 9 . 52013 DLY 10 . SING CB HB2 N N 10 . 52013 DLY 11 . SING CB HB3 N N 11 . 52013 DLY 12 . SING CG CD N N 12 . 52013 DLY 13 . SING CG HG2 N N 13 . 52013 DLY 14 . SING CG HG3 N N 14 . 52013 DLY 15 . SING CD CE N N 15 . 52013 DLY 16 . SING CD HD2 N N 16 . 52013 DLY 17 . SING CD HD3 N N 17 . 52013 DLY 18 . SING CE NZ N N 18 . 52013 DLY 19 . SING CE HE2 N N 19 . 52013 DLY 20 . SING CE HE3 N N 20 . 52013 DLY 21 . SING NZ HZ1 N N 21 . 52013 DLY 22 . SING NZ HZ2 N N 22 . 52013 DLY 23 . SING OXT HXT N N 23 . 52013 DLY stop_ save_ save_chem_comp_AHB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AHB _Chem_comp.Entry_ID 52013 _Chem_comp.ID AHB _Chem_comp.Provenance PDB _Chem_comp.Name BETA-HYDROXYASPARAGINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AHB _Chem_comp.PDB_code AHB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code AHB _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ASN _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.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H8 N2 O4' _Chem_comp.Formula_weight 148.117 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1DSR _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 C(C(C(=O)N)O)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 52013 AHB InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1 InChI InChI 1.03 52013 AHB N[C@@H]([C@H](O)C(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 52013 AHB N[CH]([CH](O)C(N)=O)C(O)=O SMILES CACTVS 3.341 52013 AHB O=C(O)C(N)C(O)C(=O)N SMILES ACDLabs 10.04 52013 AHB VQTLPSCRBFYDNX-LWMBPPNESA-N InChIKey InChI 1.03 52013 AHB [C@H]([C@@H](C(=O)N)O)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52013 AHB stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,3S)-2,4-diamino-3-hydroxy-4-oxo-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52013 AHB (3S)-3-hydroxy-L-asparagine 'SYSTEMATIC NAME' ACDLabs 10.04 52013 AHB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _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_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 14.484 . 23.252 . 23.742 . 0.169 0.415 1.655 1 . 52013 AHB CA CA CA CA . C . . S 0 . . . 1 N N . . . . 13.906 . 23.155 . 22.367 . 0.467 -0.433 0.493 2 . 52013 AHB CB CB CB CB . C . . S 0 . . . 1 N N . . . . 13.528 . 24.547 . 21.758 . -0.483 -0.080 -0.653 3 . 52013 AHB OB OB OB OB . O . . N 0 . . . 1 N N . . . . 14.678 . 25.428 . 21.828 . -0.231 1.258 -1.087 4 . 52013 AHB CG CG CG CG . C . . N 0 . . . 1 N N . . . . 12.312 . 25.245 . 22.425 . -1.908 -0.194 -0.177 5 . 52013 AHB OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 N N . . . . 11.814 . 24.881 . 23.486 . -2.609 0.794 -0.120 6 . 52013 AHB ND2 ND2 ND2 ND2 . N . . N 0 . . . 1 N N . . . . 11.767 . 26.279 . 21.822 . -2.404 -1.393 0.186 7 . 52013 AHB C C C C . C . . N 0 . . . 1 N N . . . . 14.906 . 22.416 . 21.434 . 1.890 -0.201 0.055 8 . 52013 AHB O O O O . O . . N 0 . . . 1 N N . . . . 16.122 . 22.436 . 21.651 . 2.467 0.808 0.384 9 . 52013 AHB OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.387 . 21.776 . 20.379 . 2.517 -1.116 -0.702 10 . 52013 AHB H H H HN1 . H . . N 0 . . . 1 N N . . . . 15.482 . 23.274 . 23.684 . 0.283 1.391 1.429 11 . 52013 AHB H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 14.158 . 24.088 . 24.182 . -0.759 0.231 2.007 12 . 52013 AHB HA HA HA HA . H . . N 0 . . . 1 N N . . . . 12.968 . 22.586 . 22.449 . 0.336 -1.480 0.764 13 . 52013 AHB HB HB HB HB . H . . N 0 . . . 1 N N . . . . 13.227 . 24.346 . 20.719 . -0.322 -0.767 -1.484 14 . 52013 AHB HOB HOB HOB HOB . H . . N 0 . . . 1 N N . . . . 14.984 . 25.621 . 20.949 . -0.355 1.925 -0.397 15 . 52013 AHB HD21 HD21 HD21 HND1 . H . . N 0 . . . 0 N N . . . . 12.254 . 26.475 . 20.971 . -1.844 -2.184 0.140 16 . 52013 AHB HD22 HD22 HD22 HND2 . H . . N 0 . . . 0 N N . . . . 10.981 . 26.794 . 22.164 . -3.322 -1.466 0.492 17 . 52013 AHB HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 15.086 . 21.375 . 19.876 . 3.429 -0.923 -0.958 18 . 52013 AHB 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 52013 AHB 2 . SING N H N N 2 . 52013 AHB 3 . SING N H2 N N 3 . 52013 AHB 4 . SING CA CB N N 4 . 52013 AHB 5 . SING CA C N N 5 . 52013 AHB 6 . SING CA HA N N 6 . 52013 AHB 7 . SING CB OB N N 7 . 52013 AHB 8 . SING CB CG N N 8 . 52013 AHB 9 . SING CB HB N N 9 . 52013 AHB 10 . SING OB HOB N N 10 . 52013 AHB 11 . DOUB CG OD1 N N 11 . 52013 AHB 12 . SING CG ND2 N N 12 . 52013 AHB 13 . SING ND2 HD21 N N 13 . 52013 AHB 14 . SING ND2 HD22 N N 14 . 52013 AHB 15 . DOUB C O N N 15 . 52013 AHB 16 . SING C OXT N N 16 . 52013 AHB 17 . SING OXT HXT N N 17 . 52013 AHB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52013 _Sample.ID 1 _Sample.Name 'Clovibactin in DMSO' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system DMSO _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 Clovibactin '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 17 . . mM . . . . 52013 1 2 DMSO '[U-99% 2H]' . . . . . . - . . - . . . . 52013 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 52013 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Clovibactin in DMSO' _Sample_condition_list.Details . 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 pressure 1 . atm 52013 1 temperature 298 . K 52013 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52013 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52013 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52013 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 500 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52013 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52013 1 2 '1D 13C' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52013 1 3 '2D 1H-1H COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52013 1 4 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52013 1 5 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52013 1 6 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52013 1 7 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52013 1 8 '2D 1H-13C HMBC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52013 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52013 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DMSO _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.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DMSO-d6 'methyl carbons' . . . . na 39.51 external direct 1 . . . . . 52013 1 H 1 DMSO-d6 'methyl protons' . . . . ppm 2.5 external direct 1 . . . . . 52013 1 N 15 na na . . . . na 0 na direct 1 . . . . . 52013 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52013 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Clovibactin_assigned_chem_shift_list _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_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 6 '2D 1H-15N HSQC' . . . 52013 1 7 '2D 1H-13C HSQC' . . . 52013 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52013 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _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 1 PHE H H 1 8.21 0.00 . 1 . . . . . 1 PHE HT1 . 52013 1 2 . 1 . 1 1 1 PHE HA H 1 4.11 0.00 . 1 . . . . . 1 PHE HA . 52013 1 3 . 1 . 1 1 1 PHE HB2 H 1 3.01 0.00 . 1 . . . . . 1 PHE HB1 . 52013 1 4 . 1 . 1 1 1 PHE HB3 H 1 3.01 0.00 . 1 . . . . . 1 PHE HB2 . 52013 1 5 . 1 . 1 1 1 PHE HD1 H 1 7.27 0.00 . 1 . . . . . 1 PHE HD1 . 52013 1 6 . 1 . 1 1 1 PHE HD2 H 1 7.27 0.00 . 1 . . . . . 1 PHE HD2 . 52013 1 7 . 1 . 1 1 1 PHE HE1 H 1 7.33 0.00 . 1 . . . . . 1 PHE HE1 . 52013 1 8 . 1 . 1 1 1 PHE HE2 H 1 7.33 0.00 . 1 . . . . . 1 PHE HE2 . 52013 1 9 . 1 . 1 1 1 PHE HZ H 1 7.28 0.00 . 1 . . . . . 1 PHE HZ . 52013 1 10 . 1 . 1 1 1 PHE CA C 13 53.63 0.00 . 1 . . . . . 1 PHE CA . 52013 1 11 . 1 . 1 1 1 PHE CB C 13 37.52 0.00 . 1 . . . . . 1 PHE CB . 52013 1 12 . 1 . 1 1 1 PHE CG C 13 135.32 0.00 . 1 . . . . . 1 PHE CG . 52013 1 13 . 1 . 1 1 1 PHE CD1 C 13 129.94 0.00 . 1 . . . . . 1 PHE CD1 . 52013 1 14 . 1 . 1 1 1 PHE CD2 C 13 129.94 0.00 . 1 . . . . . 1 PHE CD2 . 52013 1 15 . 1 . 1 1 1 PHE CE1 C 13 128.98 0.00 . 1 . . . . . 1 PHE CE1 . 52013 1 16 . 1 . 1 1 1 PHE CE2 C 13 128.98 0.00 . 1 . . . . . 1 PHE CE2 . 52013 1 17 . 1 . 1 1 1 PHE CZ C 13 127.63 0.00 . 1 . . . . . 1 PHE CZ . 52013 1 18 . 1 . 1 1 1 PHE N N 15 39.20 0.00 . 1 . . . . . 1 PHE N . 52013 1 19 . 1 . 1 2 2 DLE HA H 1 4.30 0.00 . 1 . . . . . 2 DLE HA . 52013 1 20 . 1 . 1 2 2 DLE HB2 H 1 1.34 0.00 . 1 . . . . . 2 DLE HB1 . 52013 1 21 . 1 . 1 2 2 DLE HB3 H 1 1.52 0.00 . 1 . . . . . 2 DLE HB2 . 52013 1 22 . 1 . 1 2 2 DLE HG H 1 1.21 0.00 . 1 . . . . . 2 DLE HG . 52013 1 23 . 1 . 1 2 2 DLE HD11 H 1 0.75 0.00 . 1 . . . . . 2 DLE HD11 . 52013 1 24 . 1 . 1 2 2 DLE HD12 H 1 0.75 0.00 . 1 . . . . . 2 DLE HD12 . 52013 1 25 . 1 . 1 2 2 DLE HD13 H 1 0.75 0.00 . 1 . . . . . 2 DLE HD13 . 52013 1 26 . 1 . 1 2 2 DLE HD21 H 1 0.79 0.00 . 1 . . . . . 2 DLE HD21 . 52013 1 27 . 1 . 1 2 2 DLE HD22 H 1 0.79 0.00 . 1 . . . . . 2 DLE HD22 . 52013 1 28 . 1 . 1 2 2 DLE HD23 H 1 0.79 0.00 . 1 . . . . . 2 DLE HD23 . 52013 1 29 . 1 . 1 2 2 DLE HN H 1 8.62 0.00 . 1 . . . . . 2 DLE HN . 52013 1 30 . 1 . 1 2 2 DLE CA C 13 51.26 0.00 . 1 . . . . . 2 DLE CA . 52013 1 31 . 1 . 1 2 2 DLE CB C 13 41.43 0.00 . 1 . . . . . 2 DLE CB . 52013 1 32 . 1 . 1 2 2 DLE CG C 13 23.98 0.00 . 1 . . . . . 2 DLE CG . 52013 1 33 . 1 . 1 2 2 DLE CD1 C 13 21.78 0.00 . 1 . . . . . 2 DLE CD1 . 52013 1 34 . 1 . 1 2 2 DLE CD2 C 13 23.51 0.00 . 1 . . . . . 2 DLE CD2 . 52013 1 35 . 1 . 1 2 2 DLE N N 15 123.10 0.00 . 1 . . . . . 2 DLE N . 52013 1 36 . 1 . 1 3 3 DLY HA H 1 4.33 0.00 . 1 . . . . . 3 DLY HA . 52013 1 37 . 1 . 1 3 3 DLY HB2 H 1 1.53 0.00 . 1 . . . . . 3 DLY HB1 . 52013 1 38 . 1 . 1 3 3 DLY HB3 H 1 1.68 0.00 . 1 . . . . . 3 DLY HB2 . 52013 1 39 . 1 . 1 3 3 DLY HG2 H 1 1.28 0.00 . 1 . . . . . 3 DLY HG1 . 52013 1 40 . 1 . 1 3 3 DLY HG3 H 1 1.33 0.00 . 1 . . . . . 3 DLY HG2 . 52013 1 41 . 1 . 1 3 3 DLY HD2 H 1 1.52 0.00 . 1 . . . . . 3 DLY HD1 . 52013 1 42 . 1 . 1 3 3 DLY HD3 H 1 1.52 0.00 . 1 . . . . . 3 DLY HD2 . 52013 1 43 . 1 . 1 3 3 DLY HE2 H 1 2.74 0.00 . 1 . . . . . 3 DLY HE1 . 52013 1 44 . 1 . 1 3 3 DLY HE3 H 1 2.74 0.00 . 1 . . . . . 3 DLY HE2 . 52013 1 45 . 1 . 1 3 3 DLY HZ1 H 1 7.78 0.00 . 1 . . . . . 3 DLY HZ1 . 52013 1 46 . 1 . 1 3 3 DLY HZ2 H 1 7.78 0.00 . 1 . . . . . 3 DLY HZ2 . 52013 1 47 . 1 . 1 3 3 DLY HZ3 H 1 7.78 0.00 . 1 . . . . . 3 DLY HZ3 . 52013 1 48 . 1 . 1 3 3 DLY HN H 1 8.22 0.00 . 1 . . . . . 3 DLY HN . 52013 1 49 . 1 . 1 3 3 DLY CA C 13 52.54 0.00 . 1 . . . . . 3 DLY CA . 52013 1 50 . 1 . 1 3 3 DLY CB C 13 31.45 0.00 . 1 . . . . . 3 DLY CB . 52013 1 51 . 1 . 1 3 3 DLY CG C 13 22.57 0.00 . 1 . . . . . 3 DLY CG . 52013 1 52 . 1 . 1 3 3 DLY CD C 13 26.77 0.00 . 1 . . . . . 3 DLY CD . 52013 1 53 . 1 . 1 3 3 DLY CE C 13 38.97 0.00 . 1 . . . . . 3 DLY CE . 52013 1 54 . 1 . 1 3 3 DLY N N 15 118.0 0.00 . 1 . . . . . 3 DLY N . 52013 1 55 . 1 . 1 3 3 DLY NZ N 15 33.30 0.00 . 1 . . . . . 3 DLY NZ . 52013 1 56 . 1 . 1 4 4 SER HA H 1 4.41 0.00 . 1 . . . . . 4 SER HA . 52013 1 57 . 1 . 1 4 4 SER HB2 H 1 3.41 0.00 . 1 . . . . . 4 SER HB1 . 52013 1 58 . 1 . 1 4 4 SER HB3 H 1 3.59 0.00 . 1 . . . . . 4 SER HB2 . 52013 1 59 . 1 . 1 4 4 SER HN H 1 7.91 0.00 . 1 . . . . . 4 SER HN . 52013 1 60 . 1 . 1 4 4 SER CA C 13 56.14 0.00 . 1 . . . . . 4 SER CA . 52013 1 61 . 1 . 1 4 4 SER CB C 13 61.71 0.00 . 1 . . . . . 4 SER CB . 52013 1 62 . 1 . 1 4 4 SER N N 15 113.30 0.00 . 1 . . . . . 4 SER N . 52013 1 63 . 1 . 1 5 5 AHB HA H 1 5.03 0.00 . 1 . . . . . 5 AHB HA . 52013 1 64 . 1 . 1 5 5 AHB HB H 1 5.28 0.00 . 1 . . . . . 5 AHB HB1 . 52013 1 65 . 1 . 1 5 5 AHB HD21 H 1 7.4 0.00 . 1 . . . . . 5 AHB HD21 . 52013 1 66 . 1 . 1 5 5 AHB HD22 H 1 7.88 0.00 . 1 . . . . . 5 AHB HD22 . 52013 1 67 . 1 . 1 5 5 AHB HN H 1 8.1 0.00 . 1 . . . . . 5 AHB HN . 52013 1 68 . 1 . 1 5 5 AHB CA C 13 53.46 0.00 . 1 . . . . . 5 AHB CA . 52013 1 69 . 1 . 1 5 5 AHB CB C 13 73.74 0.00 . 1 . . . . . 5 AHB CB . 52013 1 70 . 1 . 1 5 5 AHB N N 15 109.6 0.00 . 1 . . . . . 5 AHB N . 52013 1 71 . 1 . 1 5 5 AHB ND2 N 15 106.1 0.00 . 1 . . . . . 5 AHB ND2 . 52013 1 72 . 1 . 1 6 6 ALA HA H 1 3.99 0.00 . 1 . . . . . 6 ALA HA . 52013 1 73 . 1 . 1 6 6 ALA HB1 H 1 1.34 0.00 . 1 . . . . . 6 ALA HB1 . 52013 1 74 . 1 . 1 6 6 ALA HB2 H 1 1.34 0.00 . 1 . . . . . 6 ALA HB2 . 52013 1 75 . 1 . 1 6 6 ALA HB3 H 1 1.34 0.00 . 1 . . . . . 6 ALA HB3 . 52013 1 76 . 1 . 1 6 6 ALA HN H 1 8.32 0.00 . 1 . . . . . 6 ALA HN . 52013 1 77 . 1 . 1 6 6 ALA CA C 13 52.31 0.00 . 1 . . . . . 6 ALA CA . 52013 1 78 . 1 . 1 6 6 ALA CB C 13 17.06 0.00 . 1 . . . . . 6 ALA CB . 52013 1 79 . 1 . 1 6 6 ALA N N 15 123.0 0.00 . 1 . . . . . 6 ALA N . 52013 1 80 . 1 . 1 7 7 LEU HA H 1 4.37 0.00 . 1 . . . . . 7 LEU HA . 52013 1 81 . 1 . 1 7 7 LEU HB2 H 1 1.51 0.00 . 1 . . . . . 7 LEU HB1 . 52013 1 82 . 1 . 1 7 7 LEU HB3 H 1 1.51 0.00 . 1 . . . . . 7 LEU HB2 . 52013 1 83 . 1 . 1 7 7 LEU HN H 1 7.62 0.00 . 1 . . . . . 7 LEU HN . 52013 1 84 . 1 . 1 7 7 LEU CA C 13 52.72 0.00 . 1 . . . . . 7 LEU CA . 52013 1 85 . 1 . 1 7 7 LEU CB C 13 41.89 0.00 . 1 . . . . . 7 LEU CB . 52013 1 86 . 1 . 1 7 7 LEU N N 15 110.0 0.00 . 1 . . . . . 7 LEU N . 52013 1 87 . 1 . 1 8 8 LEU HA H 1 4.35 0.00 . 1 . . . . . 8 LEU HA . 52013 1 88 . 1 . 1 8 8 LEU HB2 H 1 1.51 0.00 . 1 . . . . . 8 LEU HB1 . 52013 1 89 . 1 . 1 8 8 LEU HB3 H 1 1.66 0.00 . 1 . . . . . 8 LEU HB2 . 52013 1 90 . 1 . 1 8 8 LEU HN H 1 7.76 0.00 . 1 . . . . . 8 LEU HN . 52013 1 91 . 1 . 1 8 8 LEU CA C 13 50.96 0.00 . 1 . . . . . 8 LEU CA . 52013 1 92 . 1 . 1 8 8 LEU CB C 13 40.32 0.00 . 1 . . . . . 8 LEU CB . 52013 1 93 . 1 . 1 8 8 LEU N N 15 113.6 0.00 . 1 . . . . . 8 LEU N . 52013 1 stop_ save_