data_6146 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6146 _Entry.Title ; The pyrophosphate cage: the structure of the nisin/lipid II complex provides a blueprint for novel antibiotics ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-03-16 _Entry.Accession_date 2004-03-17 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Shang-Te Hsu . D. . 6146 2 Ben 'de Kruijff' . . . 6146 3 Eugene Tischenko . . . 6146 4 Robert Kaptein . . . 6146 5 Eefjan Breukink . . . 6146 6 Alexandre Bonvin . M. . 6146 7 Mandy Lutters . A. . 6146 8 Nico 'van Nuland' . A. . 6146 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 6146 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 236 6146 '15N chemical shifts' 34 6146 '13C chemical shifts' 73 6146 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 . . . 2008-07-16 . update BMRB 'Updating non-standard residue' 6146 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6144 'nisin monomer' 6146 BMRB 6145 '3LII in DMSO' 6146 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6146 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15361862 _Citation.Full_citation . _Citation.Title 'The nisin-lipid II complex reveals a pyrophosphate cage that provides a blueprint for novel antibiotics' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat Struct Mol Biol' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 963 _Citation.Page_last 967 _Citation.Year 2004 _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 Shang-Te Hsu . D. . 6146 1 2 Eefjan Breukink . . . 6146 1 3 Eugene Tischenko . . . 6146 1 4 Mandy Lutters . A. . 6146 1 5 Ben 'de Kruijff' . . . 6146 1 6 Robert Kaptein . . . 6146 1 7 Alexandre Bonvin . M. . 6146 1 8 Nico 'van Nuland' . A. . 6146 1 stop_ save_ save_references _Citation.Sf_category citations _Citation.Sf_framecode references _Citation.Entry_ID 6146 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12056898 _Citation.Full_citation ; Hsu ST, Breukink E, de Kruijff B, Kaptein R, Bonvin AM, van Nuland NA. Biochemistry. 2002 Jun 18;41(24):7670-6. ; _Citation.Title 'Mapping the targeted membrane pore formation mechanism by solution NMR: the nisin Z and lipid II interaction in SDS micelles.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 41 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-2960 _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 7670 _Citation.Page_last 7676 _Citation.Year 2002 _Citation.Details ; Nisin is an example of type-A lantibiotics that contain cyclic lanthionine rings and unusual dehydrated amino acids. Among the numerous pore-forming antimicrobial peptides, type-A lantibiotics form an unique family of post-translationally modified peptides. Via the recognition of cell wall precursor lipid II, nisin has the capacity to form pores against Gram-positive bacteria with an extremely high activity in the nanomolar (nM) range. Here we report a high-resolution NMR spectroscopy study of nisin/lipid II interactions in SDS micelles as a model membrane system in order to elucidate the mechanism of molecular recognition at residue level. The binding to lipid II was studied through (15)N-(1)H HSQC titration, backbone amide proton temperature coefficient analysis, and heteronuclear (15)N[(1)H]-NOE relaxation dynamics experiments. Upon the addition of lipid II, significant changes were monitored in the N-terminal part of nisin. An extremely low amide proton temperature coefficient (Delta delta/Delta T) was found for the amide proton of Ala3 (> -0.1 ppb/K) in the complex form. This suggests tight hydrogen bonding and/or isolation from the bulk solvent for this residue. Large chemical shift perturbations were also observed in the first two rings. In contrast, the C-terminal part of nisin was almost unaffected. This part of the molecule remains flexible and solvent-exposed. On the basis of our results, a multistep pore-forming mechanism is proposed. The N-terminal part of nisin first binds to lipid II, and a subsequent structural rearrangement takes place. The C-terminal part of nisin is possibly responsible for the activation of the pore formation. In light of the emerging antibiotic resistance problems, an understanding of the specific recognition mechanism of nisin with lipid II at the residue specific level may therefore aid in the development of novel antibiotics. ; 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 Shang-Te Hsu S. T. . 6146 2 2 Eefjan Breukink E. . . 6146 2 3 Ben 'de Kruijff' B. . . 6146 2 4 Robert Kaptein R. . . 6146 2 5 'Alexandre M J J' Bonvin A. M. . 6146 2 6 'Nico A J' 'van Nuland' N. A. . 6146 2 stop_ save_ save_references_1 _Citation.Sf_category citations _Citation.Sf_framecode references_1 _Citation.Entry_ID 6146 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12663672 _Citation.Full_citation ; Breukink E, van Heusden HE, Vollmerhaus PJ, Swiezewska E, Brunner L, Walker S, Heck AJ, de Kruijff B. J Biol Chem. 2003 May 30;278(22):19898-903. ; _Citation.Title 'Lipid II is an intrinsic component of the pore induced by nisin in bacterial membranes.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 278 _Citation.Journal_issue 22 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0021-9258 _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 19898 _Citation.Page_last 19903 _Citation.Year 2003 _Citation.Details ; The peptidoglycan layers surrounding bacterial membranes are essential for bacterial cell survival and provide an important target for antibiotics. Many antibiotics have mechanisms of action that involve binding to Lipid II, the prenyl chain-linked donor of the peptidoglycan building blocks. One of these antibiotics, the pore-forming peptide nisin uses Lipid II as a receptor molecule to increase its antimicrobial efficacy dramatically. Nisin is the first example of a targeted membrane-permeabilizing peptide antibiotic. However, it was not known whether Lipid II functions only as a receptor to recruit nisin to bacterial membranes, thus increasing its specificity for bacterial cells, or whether it also plays a role in pore formation. We have developed a new method to produce large amounts of Lipid II and variants thereof so that we can address the role of the lipid-linked disaccharide in the activity of nisin. We show here that Lipid II is not only the receptor for nisin but an intrinsic component of the pore formed by nisin, and we present a new model for the pore complex that includes Lipid II. ; 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 Eefjan Breukink E. . . 6146 3 2 'Hester E' 'van Heusden' H. E. . 6146 3 3 'Pauline J' Vollmerhaus P. J. . 6146 3 4 Ewa Swiezewska E. . . 6146 3 5 Livia Brunner L. . . 6146 3 6 Suzanne Walker S. . . 6146 3 7 'Albert J R' Heck A. J. . 6146 3 8 Ben 'de Kruijff' B. . . 6146 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_nisin_3LII_complex _Assembly.Sf_category assembly _Assembly.Sf_framecode nisin_3LII_complex _Assembly.Entry_ID 6146 _Assembly.ID 1 _Assembly.Name 'nisin/3LII complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID heterodimer 6146 1 stop_ 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 'nisin monomer' 1 $nisin . . . native . . . . . 6146 1 2 3LII 2 $3LII . . . native . . . . . 6146 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 CYS 11 11 SG . 1 . 1 MLN_2 8 8 CB . . . . . . . . . . 6146 1 2 covalent single . 1 . 1 CYS 19 19 SG . 1 . 1 MLN_2 13 13 CB . . . . . . . . . . 6146 1 3 covalent single . 1 . 1 CYS 26 26 SG . 1 . 1 MLN_2 23 23 CB . . . . . . . . . . 6146 1 4 covalent single . 1 . 1 CYS 28 28 SG . 1 . 1 MLN_2 25 25 CB . . . . . . . . . . 6146 1 5 covalent single . 1 . 1 CYS 7 7 SG . 1 . 1 ABA_2 3 3 CB . . . . . . . . . . 6146 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1UZT . . . . . . 6146 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'nisin/3LII complex' system 6146 1 'nisin/3LII complex' abbreviation 6146 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_nisin _Entity.Sf_category entity _Entity.Sf_framecode nisin _Entity.Entry_ID 6146 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'nisin Z' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; IXXIXLCXPGCKXGALMGCN MKXAXCNCSIHVXK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'nisin Z' common 6146 1 nisin abbreviation 6146 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 1 ILE . 6146 1 2 2 DHB_2 . 6146 1 3 3 ABA_2 . 6146 1 4 4 ILE . 6146 1 5 5 DHA_2 . 6146 1 6 6 LEU . 6146 1 7 7 CYS . 6146 1 8 8 MLN_2 . 6146 1 9 9 PRO . 6146 1 10 10 GLY . 6146 1 11 11 CYS . 6146 1 12 12 LYS . 6146 1 13 13 MLN_2 . 6146 1 14 14 GLY . 6146 1 15 15 ALA . 6146 1 16 16 LEU . 6146 1 17 17 MET . 6146 1 18 18 GLY . 6146 1 19 19 CYS . 6146 1 20 20 ASN . 6146 1 21 21 MET . 6146 1 22 22 LYS . 6146 1 23 23 MLN_2 . 6146 1 24 24 ALA . 6146 1 25 25 MLN_2 . 6146 1 26 26 CYS . 6146 1 27 27 ASN . 6146 1 28 28 CYS . 6146 1 29 29 SER . 6146 1 30 30 ILE . 6146 1 31 31 HIS . 6146 1 32 32 VAL . 6146 1 33 33 DHA_2 . 6146 1 34 34 LYS . 6146 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 . ILE 1 1 6146 1 . DHB_2 2 2 6146 1 . ABA_2 3 3 6146 1 . ILE 4 4 6146 1 . DHA_2 5 5 6146 1 . LEU 6 6 6146 1 . CYS 7 7 6146 1 . MLN_2 8 8 6146 1 . PRO 9 9 6146 1 . GLY 10 10 6146 1 . CYS 11 11 6146 1 . LYS 12 12 6146 1 . MLN_2 13 13 6146 1 . GLY 14 14 6146 1 . ALA 15 15 6146 1 . LEU 16 16 6146 1 . MET 17 17 6146 1 . GLY 18 18 6146 1 . CYS 19 19 6146 1 . ASN 20 20 6146 1 . MET 21 21 6146 1 . LYS 22 22 6146 1 . MLN_2 23 23 6146 1 . ALA 24 24 6146 1 . MLN_2 25 25 6146 1 . CYS 26 26 6146 1 . ASN 27 27 6146 1 . CYS 28 28 6146 1 . SER 29 29 6146 1 . ILE 30 30 6146 1 . HIS 31 31 6146 1 . VAL 32 32 6146 1 . DHA_2 33 33 6146 1 . LYS 34 34 6146 1 stop_ save_ save_3LII _Entity.Sf_category entity _Entity.Sf_framecode 3LII _Entity.Entry_ID 6146 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'G-gamma-glutamic acid' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code AXKXXXXXXXX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'G-gamma-glutamic acid' common 6146 2 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 1 ALA . 6146 2 2 2 DGL . 6146 2 3 3 LYS . 6146 2 4 4 DAL . 6146 2 5 5 DAL . 6146 2 6 6 NAG . 6146 2 7 7 NAM_2 . 6146 2 8 8 POP . 6146 2 9 9 TPL_2 . 6146 2 10 10 TPL_2 . 6146 2 11 11 TPL_2 . 6146 2 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 . ALA 1 1 6146 2 . DGL 2 2 6146 2 . LYS 3 3 6146 2 . DAL 4 4 6146 2 . DAL 5 5 6146 2 . NAG 6 6 6146 2 . NAM_2 7 7 6146 2 . POP 8 8 6146 2 . TPL_2 9 9 6146 2 . TPL_2 10 10 6146 2 . TPL_2 11 11 6146 2 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 6146 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 2 $3LII . 1358 . . 'Lactococcus lactis' 'Lactococcus lactis' . . Eubacteria . Lactococcus lactis . . . . . . . . . . . . . . . . . . . . . 6146 1 2 1 $nisin . 1358 . . 'Lactococcus lactis' 'Lactococcus lactis' . . Eubacteria . Lactococcus lactis . . . . . . . . . . . . . . . . . . . . . 6146 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 6146 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 2 $3LII . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6146 1 2 1 $nisin . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6146 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_DHA_2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode DHA_2 _Chem_comp.Entry_ID 6146 _Chem_comp.ID DHA_2 _Chem_comp.Provenance . _Chem_comp.Name dehydroalanine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code DHA_2 _Chem_comp.PDB_code DHA_2 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _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 SER _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 . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic . _Chem_comp.Formula 'C3 H3 N1 O1' _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID dehydroalanine common 6146 DHA_2 DHA_2 abbreviation 6146 DHA_2 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 . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHA_2 CA . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHA_2 CB . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHA_2 C . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHA_2 O . . . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHA_2 H . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHA_2 HB2 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHA_2 HB3 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHA_2 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID . N . 6146 DHA_2 . CA . 6146 DHA_2 . CB . 6146 DHA_2 . C . 6146 DHA_2 . O . 6146 DHA_2 . H . 6146 DHA_2 . HB2 . 6146 DHA_2 . HB3 . 6146 DHA_2 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 . . . . 6146 DHA_2 2 . SING N H . . . . 6146 DHA_2 3 . DOUB CA CB . . . . 6146 DHA_2 4 . SING CA C . . . . 6146 DHA_2 5 . SING CB HB2 . . . . 6146 DHA_2 6 . SING CB HB3 . . . . 6146 DHA_2 7 . DOUB C O . . . . 6146 DHA_2 stop_ save_ save_DHB_2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode DHB_2 _Chem_comp.Entry_ID 6146 _Chem_comp.ID DHB_2 _Chem_comp.Provenance . _Chem_comp.Name dehydrobutyrine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code DHB_2 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _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 . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic . _Chem_comp.Formula 'C4 H5 N1 O1' _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID dehydrobutyrine common 6146 DHB_2 DHB_2 abbreviation 6146 DHB_2 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 . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHB_2 CA . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHB_2 CB . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHB_2 CG . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHB_2 C . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHB_2 O . . . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHB_2 H . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHB_2 HB2 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHB_2 HG1 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHB_2 HG2 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHB_2 HG3 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 DHB_2 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID . N . 6146 DHB_2 . CA . 6146 DHB_2 . CB . 6146 DHB_2 . CG . 6146 DHB_2 . C . 6146 DHB_2 . O . 6146 DHB_2 . H . 6146 DHB_2 . HB2 . 6146 DHB_2 . HG1 . 6146 DHB_2 . HG2 . 6146 DHB_2 . HG3 . 6146 DHB_2 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 . . . . 6146 DHB_2 2 . SING N H . . . . 6146 DHB_2 3 . DOUB CA CB . . . . 6146 DHB_2 4 . SING CA C . . . . 6146 DHB_2 5 . SING CB HB2 . . . . 6146 DHB_2 6 . SING CB CG . . . . 6146 DHB_2 7 . SING CG HG1 . . . . 6146 DHB_2 8 . SING CG HG2 . . . . 6146 DHB_2 9 . SING CG HG3 . . . . 6146 DHB_2 10 . DOUB C O . . . . 6146 DHB_2 stop_ save_ save_ABA_2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode ABA_2 _Chem_comp.Entry_ID 6146 _Chem_comp.ID ABA_2 _Chem_comp.Provenance . _Chem_comp.Name 'lanthionine or meso-lanthionine D-alanine moiety' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ABA_2 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _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 SER _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 . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic . _Chem_comp.Formula 'C3 H4 N1 O1' _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'lanthionine or meso-lanthionine D-alanine moiety' common 6146 ABA_2 ABA_2 abbreviation 6146 ABA_2 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 . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 ABA_2 CA . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 ABA_2 CB . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 ABA_2 CG . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 ABA_2 C . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 ABA_2 O . . . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 ABA_2 H . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 ABA_2 HB2 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 ABA_2 HB3 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 ABA_2 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID . N . 6146 ABA_2 . CA . 6146 ABA_2 . CB . 6146 ABA_2 . CG . 6146 ABA_2 . C . 6146 ABA_2 . O . 6146 ABA_2 . H . 6146 ABA_2 . HB2 . 6146 ABA_2 . HB3 . 6146 ABA_2 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 . . . . 6146 ABA_2 2 . SING N H . . . . 6146 ABA_2 3 . SING CA CB . . . . 6146 ABA_2 4 . SING CA HA . . . . 6146 ABA_2 5 . SING CA C . . . . 6146 ABA_2 6 . SING CB HB2 . . . . 6146 ABA_2 7 . SING CB HB3 . . . . 6146 ABA_2 8 . DOUB C O . . . . 6146 ABA_2 stop_ save_ save_MLN_2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode MLN_2 _Chem_comp.Entry_ID 6146 _Chem_comp.ID MLN_2 _Chem_comp.Provenance . _Chem_comp.Name ''3-methyllanthionine or (2S, 3S, 6R)-3-methyllanthionine' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code MLN_2 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _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 THR _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 . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic . _Chem_comp.Formula 'C4 H6 N1 O1' _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID ''3-methyllanthionine or (2S, 3S, 6R)-3-methyllanthionine' common 6146 MLN_2 MLN_2 abbreviation 6146 MLN_2 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 . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 MLN_2 CA . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 MLN_2 CB . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 MLN_2 CG . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 MLN_2 C . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 MLN_2 O . . . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 MLN_2 H . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 MLN_2 HA . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 MLN_2 HB2 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 MLN_2 HG1 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 MLN_2 HG2 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 MLN_2 HB3 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 MLN_2 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID . N . 6146 MLN_2 . CA . 6146 MLN_2 . CB . 6146 MLN_2 . CG . 6146 MLN_2 . C . 6146 MLN_2 . O . 6146 MLN_2 . H . 6146 MLN_2 . HA . 6146 MLN_2 . HB2 . 6146 MLN_2 . HG1 . 6146 MLN_2 . HG2 . 6146 MLN_2 . HB3 . 6146 MLN_2 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 . . . . 6146 MLN_2 2 . SING N H . . . . 6146 MLN_2 3 . SING CA CB . . . . 6146 MLN_2 4 . SING CA HA . . . . 6146 MLN_2 5 . SING CA C . . . . 6146 MLN_2 6 . SING CB HB2 . . . . 6146 MLN_2 7 . SING CB CG . . . . 6146 MLN_2 8 . SING CG HG1 . . . . 6146 MLN_2 9 . SING CG HG2 . . . . 6146 MLN_2 10 . SING CG HG3 . . . . 6146 MLN_2 11 . DOUB C O . . . . 6146 MLN_2 stop_ save_ save_chem_comp_DGL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGL _Chem_comp.Entry_ID 6146 _Chem_comp.ID DGL _Chem_comp.Provenance . _Chem_comp.Name 'D-GLUTAMIC ACID' _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DGL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-07 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code DGL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _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 'C5 H9 N O4' _Chem_comp.Formula_weight 147.129 _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 1CZQ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Feb 9 15:26:35 2012 ; _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 O=C(O)C(N)CCC(=O)O SMILES ACDLabs 12.01 6146 DGL N[C@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 6146 DGL N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.370 6146 DGL C(CC(=O)O)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6146 DGL C(CC(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 6146 DGL InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 InChI InChI 1.03 6146 DGL WHUUTDBJXJRKMK-GSVOUGTGSA-N InChIKey InChI 1.03 6146 DGL 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 'D-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 6146 DGL '(2R)-2-azanylpentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6146 DGL 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 0 . . . . no no . . . . 15.813 . -4.736 . 28.474 . -1.198 1.861 -0.122 1 . 6146 DGL CA . CA . . C . . R 0 . . . . no no . . . . 14.782 . -5.702 . 28.834 . -1.130 0.510 0.451 2 . 6146 DGL C . C . . C . . N 0 . . . . no no . . . . 14.875 . -6.180 . 30.276 . -2.352 -0.272 0.040 3 . 6146 DGL O . O . . O . . N 0 . . . . no no . . . . 14.832 . -7.381 . 30.553 . -2.999 0.079 -0.918 4 . 6146 DGL CB . CB . . C . . N 0 . . . . no no . . . . 13.397 . -5.090 . 28.574 . 0.125 -0.199 -0.062 5 . 6146 DGL CG . CG . . C . . N 0 . . . . no no . . . . 13.060 . -4.844 . 27.093 . 1.368 0.525 0.460 6 . 6146 DGL CD . CD . . C . . N 0 . . . . no no . . . . 13.663 . -3.568 . 26.500 . 2.605 -0.173 -0.045 7 . 6146 DGL OE1 . OE1 . . O . . N 0 . . . . no no . . . . 14.422 . -2.859 . 27.182 . 2.502 -1.149 -0.750 8 . 6146 DGL OE2 . OE2 . . O . . N 0 . . . . no no . . . . 13.367 . -3.264 . 25.323 . 3.820 0.290 0.289 9 . 6146 DGL OXT . OXT . . O . . N 0 . . . . no yes . . . . 15.022 . -5.237 . 31.196 . -2.720 -1.357 0.738 10 . 6146 DGL H . H . . H . . N 0 . . . . no no . . . . 15.696 . -4.464 . 27.519 . -1.236 1.826 -1.129 11 . 6146 DGL H2 . H2 . . H . . N 0 . . . . no yes . . . . 15.735 . -3.931 . 29.062 . -1.984 2.373 0.252 12 . 6146 DGL HA . HA . . H . . N 0 . . . . no no . . . . 14.940 . -6.589 . 28.203 . -1.091 0.577 1.538 13 . 6146 DGL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 12.645 . -5.785 . 28.976 . 0.130 -1.230 0.291 14 . 6146 DGL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 13.359 . -4.119 . 29.090 . 0.129 -0.188 -1.152 15 . 6146 DGL HG2 . HG2 . . H . . N 0 . . . . no no . . . . 13.446 . -5.697 . 26.516 . 1.363 1.556 0.107 16 . 6146 DGL HG3 . HG3 . . H . . N 0 . . . . no no . . . . 11.966 . -4.769 . 27.006 . 1.364 0.514 1.550 17 . 6146 DGL HE2 . HE2 . . H . . N 0 . . . . no no . . . . 13.804 . -2.455 . 25.085 . 4.583 -0.191 -0.059 18 . 6146 DGL HXT . HXT . . H . . N 0 . . . . no yes . . . . 15.084 . -5.639 . 32.055 . -3.510 -1.826 0.436 19 . 6146 DGL 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 no N 1 . 6146 DGL 2 . SING N H no N 2 . 6146 DGL 3 . SING N H2 no N 3 . 6146 DGL 4 . SING CA C no N 4 . 6146 DGL 5 . SING CA CB no N 5 . 6146 DGL 6 . SING CA HA no N 6 . 6146 DGL 7 . DOUB C O no N 7 . 6146 DGL 8 . SING C OXT no N 8 . 6146 DGL 9 . SING CB CG no N 9 . 6146 DGL 10 . SING CB HB2 no N 10 . 6146 DGL 11 . SING CB HB3 no N 11 . 6146 DGL 12 . SING CG CD no N 12 . 6146 DGL 13 . SING CG HG2 no N 13 . 6146 DGL 14 . SING CG HG3 no N 14 . 6146 DGL 15 . DOUB CD OE1 no N 15 . 6146 DGL 16 . SING CD OE2 no N 16 . 6146 DGL 17 . SING OE2 HE2 no N 17 . 6146 DGL 18 . SING OXT HXT no N 18 . 6146 DGL stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 6146 _Chem_comp.ID DAL _Chem_comp.Provenance . _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _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 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _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 . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Feb 9 15:27:57 2012 ; _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 O=C(O)C(N)C SMILES ACDLabs 10.04 6146 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6146 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 6146 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6146 DAL CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6146 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 6146 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 6146 DAL 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 D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 6146 DAL '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6146 DAL 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 0 . . . . no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 6146 DAL CA . CA . . C . . R 0 . . . . no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 6146 DAL CB . CB . . C . . N 0 . . . . no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 6146 DAL C . C . . C . . N 0 . . . . no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 6146 DAL O . O . . O . . N 0 . . . . no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 6146 DAL OXT . OXT . . O . . N 0 . . . . no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 6146 DAL H . H . . H . . N 0 . . . . no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 6146 DAL H2 . H2 . . H . . N 0 . . . . no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 6146 DAL HA . HA . . H . . N 0 . . . . no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 6146 DAL HB1 . HB1 . . H . . N 0 . . . . no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 6146 DAL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 6146 DAL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 6146 DAL HXT . HXT . . H . . N 0 . . . . no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 6146 DAL 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 no N 1 . 6146 DAL 2 . SING N H no N 2 . 6146 DAL 3 . SING N H2 no N 3 . 6146 DAL 4 . SING CA CB no N 4 . 6146 DAL 5 . SING CA C no N 5 . 6146 DAL 6 . SING CA HA no N 6 . 6146 DAL 7 . SING CB HB1 no N 7 . 6146 DAL 8 . SING CB HB2 no N 8 . 6146 DAL 9 . SING CB HB3 no N 9 . 6146 DAL 10 . DOUB C O no N 10 . 6146 DAL 11 . SING C OXT no N 11 . 6146 DAL 12 . SING OXT HXT no N 12 . 6146 DAL stop_ save_ save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 6146 _Chem_comp.ID NAG _Chem_comp.Provenance . _Chem_comp.Name N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code . _Chem_comp.PDB_code NAG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-07-01 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAG _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _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 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _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 8PCH _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Feb 9 15:29:52 2012 ; _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 O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 6146 NAG InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 6146 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 6146 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 6146 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 6146 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 6146 NAG CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.2 6146 NAG 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 2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 6146 NAG N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 6146 NAG 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 C1 . C1 . . C . . R 0 . . . . no no . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 6146 NAG C2 . C2 . . C . . R 0 . . . . no no . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 6146 NAG C3 . C3 . . C . . R 0 . . . . no no . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 6146 NAG C4 . C4 . . C . . S 0 . . . . no no . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 6146 NAG C5 . C5 . . C . . R 0 . . . . no no . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 6146 NAG C6 . C6 . . C . . N 0 . . . . no no . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 6146 NAG C7 . C7 . . C . . N 0 . . . . no no . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 6146 NAG C8 . C8 . . C . . N 0 . . . . no no . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 6146 NAG N2 . N2 . . N . . N 0 . . . . no no . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 6146 NAG O1 . O1 . . O . . N 0 . . . . no yes . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 6146 NAG O3 . O3 . . O . . N 0 . . . . no yes . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 6146 NAG O4 . O4 . . O . . N 0 . . . . no no . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 6146 NAG O5 . O5 . . O . . N 0 . . . . no no . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 6146 NAG O6 . O6 . . O . . N 0 . . . . no no . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 6146 NAG O7 . O7 . . O . . N 0 . . . . no no . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 6146 NAG H1 . H1 . . H . . N 0 . . . . no no . . . . 8.478 . 28.225 . 26.471 . 0.133 1.040 -1.509 16 . 6146 NAG H2 . H2 . . H . . N 0 . . . . no no . . . . 5.890 . 29.142 . 27.814 . 0.879 -0.163 1.197 17 . 6146 NAG H3 . H3 . . H . . N 0 . . . . no no . . . . 8.731 . 29.311 . 28.891 . -0.174 -1.478 -1.350 18 . 6146 NAG H4 . H4 . . H . . N 0 . . . . no no . . . . 6.536 . 27.433 . 29.822 . -1.483 -1.091 1.382 19 . 6146 NAG H5 . H5 . . H . . N 0 . . . . no no . . . . 8.975 . 26.694 . 28.151 . -2.123 0.154 -1.332 20 . 6146 NAG H61 . H61 . . H . . N 0 . . . . no no . . . . 7.813 . 24.494 . 27.959 . -4.088 -0.333 0.157 21 . 6146 NAG H62 . H62 . . H . . N 0 . . . . no no . . . . 8.230 . 24.913 . 29.659 . -3.320 0.645 1.431 22 . 6146 NAG H81 . H81 . . H . . N 0 . . . . no no . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 6146 NAG H82 . H82 . . H . . N 0 . . . . no no . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 6146 NAG H83 . H83 . . H . . N 0 . . . . no no . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 6146 NAG HN2 . HN2 . . H . . N 0 . . . . no no . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 6146 NAG HO1 . HO1 . . H . . N 0 . . . . no no . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 6146 NAG HO3 . HO3 . . H . . N 0 . . . . no no . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 6146 NAG HO4 . HO4 . . H . . N 0 . . . . no no . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 6146 NAG HO6 . HO6 . . H . . N 0 . . . . no no . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 6146 NAG 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 C1 C2 no N 1 . 6146 NAG 2 . SING C1 O1 no N 2 . 6146 NAG 3 . SING C1 O5 no N 3 . 6146 NAG 4 . SING C1 H1 no N 4 . 6146 NAG 5 . SING C2 C3 no N 5 . 6146 NAG 6 . SING C2 N2 no N 6 . 6146 NAG 7 . SING C2 H2 no N 7 . 6146 NAG 8 . SING C3 C4 no N 8 . 6146 NAG 9 . SING C3 O3 no N 9 . 6146 NAG 10 . SING C3 H3 no N 10 . 6146 NAG 11 . SING C4 C5 no N 11 . 6146 NAG 12 . SING C4 O4 no N 12 . 6146 NAG 13 . SING C4 H4 no N 13 . 6146 NAG 14 . SING C5 C6 no N 14 . 6146 NAG 15 . SING C5 O5 no N 15 . 6146 NAG 16 . SING C5 H5 no N 16 . 6146 NAG 17 . SING C6 O6 no N 17 . 6146 NAG 18 . SING C6 H61 no N 18 . 6146 NAG 19 . SING C6 H62 no N 19 . 6146 NAG 20 . SING C7 C8 no N 20 . 6146 NAG 21 . SING C7 N2 no N 21 . 6146 NAG 22 . DOUB C7 O7 no N 22 . 6146 NAG 23 . SING C8 H81 no N 23 . 6146 NAG 24 . SING C8 H82 no N 24 . 6146 NAG 25 . SING C8 H83 no N 25 . 6146 NAG 26 . SING N2 HN2 no N 26 . 6146 NAG 27 . SING O1 HO1 no N 27 . 6146 NAG 28 . SING O3 HO3 no N 28 . 6146 NAG 29 . SING O4 HO4 no N 29 . 6146 NAG 30 . SING O6 HO6 no N 30 . 6146 NAG stop_ save_ save_NAM_2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode NAM_2 _Chem_comp.Entry_ID 6146 _Chem_comp.ID NAM_2 _Chem_comp.Provenance . _Chem_comp.Name 'N-acetyl muramic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code NAM_2 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _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 . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic . _Chem_comp.Formula 'C11 H15 N1 O7' _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'N-acetyl muramic acid' common 6146 NAM_2 MurNAc abbreviation 6146 NAM_2 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 C1 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 C2 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 C3 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 C4 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 C5 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 C6 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 C7 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 C8 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 C9 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 C10 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 C11 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 N2 . . . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 O1 . . . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 O3 . . . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 O4 . . . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 O5 . . . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 O6 . . . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 O7 . . . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 O10 . . . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 H1 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 HN2 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 H3 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 H4 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 H5 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 H61 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 H62 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 HO6 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 H81 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 H82 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 H83 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 H9 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 H111 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 H112 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 H113 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 NAM_2 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID . C1 . 6146 NAM_2 . C2 . 6146 NAM_2 . C3 . 6146 NAM_2 . C4 . 6146 NAM_2 . C5 . 6146 NAM_2 . C6 . 6146 NAM_2 . C7 . 6146 NAM_2 . C8 . 6146 NAM_2 . C9 . 6146 NAM_2 . C10 . 6146 NAM_2 . C11 . 6146 NAM_2 . N2 . 6146 NAM_2 . O1 . 6146 NAM_2 . O3 . 6146 NAM_2 . O4 . 6146 NAM_2 . O5 . 6146 NAM_2 . O6 . 6146 NAM_2 . O7 . 6146 NAM_2 . O10 . 6146 NAM_2 . H1 . 6146 NAM_2 . HN2 . 6146 NAM_2 . H3 . 6146 NAM_2 . H4 . 6146 NAM_2 . H5 . 6146 NAM_2 . H61 . 6146 NAM_2 . H62 . 6146 NAM_2 . HO6 . 6146 NAM_2 . H81 . 6146 NAM_2 . H82 . 6146 NAM_2 . H83 . 6146 NAM_2 . H9 . 6146 NAM_2 . H111 . 6146 NAM_2 . H112 . 6146 NAM_2 . H113 . 6146 NAM_2 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 C1 C2 . . . . 6146 NAM_2 2 . SING C1 O5 . . . . 6146 NAM_2 3 . SING C1 O1 . . . . 6146 NAM_2 4 . SING C1 H1 . . . . 6146 NAM_2 5 . SING C2 C3 . . . . 6146 NAM_2 6 . SING C2 N2 . . . . 6146 NAM_2 7 . SING N2 HN2 . . . . 6146 NAM_2 8 . SING N2 C7 . . . . 6146 NAM_2 9 . DOUB C7 O7 . . . . 6146 NAM_2 10 . SING C7 C8 . . . . 6146 NAM_2 11 . SING C8 H81 . . . . 6146 NAM_2 12 . SING C8 H82 . . . . 6146 NAM_2 13 . SING C8 H83 . . . . 6146 NAM_2 14 . SING C3 C4 . . . . 6146 NAM_2 15 . SING C3 O3 . . . . 6146 NAM_2 16 . SING C3 H3 . . . . 6146 NAM_2 17 . SING O3 C9 . . . . 6146 NAM_2 18 . SING C9 H9 . . . . 6146 NAM_2 19 . SING C9 C10 . . . . 6146 NAM_2 20 . DOUB C10 O10 . . . . 6146 NAM_2 21 . SING C9 C11 . . . . 6146 NAM_2 22 . SING C11 H111 . . . . 6146 NAM_2 23 . SING C11 H112 . . . . 6146 NAM_2 24 . SING C11 H113 . . . . 6146 NAM_2 25 . SING C4 C5 . . . . 6146 NAM_2 26 . SING C4 H4 . . . . 6146 NAM_2 27 . SING C4 O4 . . . . 6146 NAM_2 28 . SING C5 C6 . . . . 6146 NAM_2 29 . SING C5 O5 . . . . 6146 NAM_2 30 . SING C5 H5 . . . . 6146 NAM_2 31 . SING C6 O6 . . . . 6146 NAM_2 32 . SING C6 H61 . . . . 6146 NAM_2 33 . SING C6 H62 . . . . 6146 NAM_2 34 . SING O6 HO6 . . . . 6146 NAM_2 stop_ save_ save_chem_comp_POP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_POP _Chem_comp.Entry_ID 6146 _Chem_comp.ID POP _Chem_comp.Provenance . _Chem_comp.Name 'PYROPHOSPHATE 2-' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code POP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code POP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _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 -2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 O7 P2' _Chem_comp.Formula_weight 175.959 _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 2NSY _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Feb 9 15:33:42 2012 ; _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 [O-]P(=O)(O)OP([O-])(=O)O SMILES ACDLabs 10.04 6146 POP O[P]([O-])(=O)O[P](O)([O-])=O SMILES_CANONICAL CACTVS 3.341 6146 POP O[P]([O-])(=O)O[P](O)([O-])=O SMILES CACTVS 3.341 6146 POP O[P@@](=O)([O-])O[P@@](=O)(O)[O-] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6146 POP OP(=O)([O-])OP(=O)(O)[O-] SMILES 'OpenEye OEToolkits' 1.5.0 6146 POP InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2 InChI InChI 1.03 6146 POP XPPKVPWEQAFLFU-UHFFFAOYSA-L InChIKey InChI 1.03 6146 POP 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 'dihydrogen diphosphate' 'SYSTEMATIC NAME' ACDLabs 10.04 6146 POP '(hydroxy-oxido-phosphoryl) hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6146 POP 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 P1 . P1 . . P . . N 0 . . . . no no . . . . -3.363 . 58.546 . 16.801 . 1.293 -0.004 -0.073 1 . 6146 POP O1 . O1 . . O . . N 0 . . . . no no . . . . -2.799 . 59.697 . 17.650 . 1.553 -1.483 0.288 2 . 6146 POP O2 . O2 . . O . . N 0 . . . . no no . . . . -3.807 . 59.004 . 15.450 . 2.575 0.594 -0.842 3 . 6146 POP O3 . O3 . . O . . N -1 . . . . no no . . . . -4.338 . 57.778 . 17.518 . 1.043 0.806 1.219 4 . 6146 POP O . O . . O . . N 0 . . . . no no . . . . -2.061 . 57.601 . 16.500 . 0.000 0.097 -1.027 5 . 6146 POP P2 . P2 . . P . . N 0 . . . . no no . . . . -1.235 . 56.817 . 17.677 . -1.292 0.001 -0.071 6 . 6146 POP O4 . O4 . . O . . N 0 . . . . no no . . . . -0.273 . 55.917 . 16.864 . -1.484 -1.460 0.393 7 . 6146 POP O5 . O5 . . O . . N 0 . . . . no no . . . . -0.479 . 57.937 . 18.386 . -2.597 0.482 -0.882 8 . 6146 POP O6 . O6 . . O . . N -1 . . . . no yes . . . . -2.162 . 56.022 . 18.486 . -1.089 0.910 1.162 9 . 6146 POP HO2 . HO2 . . H . . N 0 . . . . no no . . . . -4.155 . 58.292 . 14.925 . 3.325 0.515 -0.237 10 . 6146 POP HO5 . HO5 . . H . . N 0 . . . . no no . . . . 0.000 . 57.482 . 19.068 . -3.346 0.410 -0.275 11 . 6146 POP 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 . DOUB P1 O1 no N 1 . 6146 POP 2 . SING P1 O2 no N 2 . 6146 POP 3 . SING P1 O3 no N 3 . 6146 POP 4 . SING P1 O no N 4 . 6146 POP 5 . SING O2 HO2 no N 5 . 6146 POP 6 . SING O P2 no N 6 . 6146 POP 7 . DOUB P2 O4 no N 7 . 6146 POP 8 . SING P2 O5 no N 8 . 6146 POP 9 . SING P2 O6 no N 9 . 6146 POP 10 . SING O5 HO5 no N 10 . 6146 POP stop_ save_ save_TPL_2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode TPL_2 _Chem_comp.Entry_ID 6146 _Chem_comp.ID TPL_2 _Chem_comp.Provenance . _Chem_comp.Name 1,4-trans-isoprene _Chem_comp.Type non-polymer _Chem_comp.BMRB_code TPL_2 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _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 . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic . _Chem_comp.Formula 'C5 H8' _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 1,4-trans-isoprene common 6146 TPL_2 TPL_2 abbreviation 6146 TPL_2 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 C1 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 TPL_2 C2 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 TPL_2 C3 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 TPL_2 C4 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 TPL_2 C5 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 TPL_2 H11 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 TPL_2 H12 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 TPL_2 H2 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 TPL_2 H41 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 TPL_2 H42 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 TPL_2 H51 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 TPL_2 H52 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 TPL_2 H53 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6146 TPL_2 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID . C1 . 6146 TPL_2 . C2 . 6146 TPL_2 . C3 . 6146 TPL_2 . C4 . 6146 TPL_2 . C5 . 6146 TPL_2 . H11 . 6146 TPL_2 . H12 . 6146 TPL_2 . H2 . 6146 TPL_2 . H41 . 6146 TPL_2 . H42 . 6146 TPL_2 . H51 . 6146 TPL_2 . H52 . 6146 TPL_2 . H53 . 6146 TPL_2 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 C1 C2 . . . . 6146 TPL_2 2 . DOUB C2 C3 . . . . 6146 TPL_2 3 . SING C3 C4 . . . . 6146 TPL_2 4 . SING C3 C5 . . . . 6146 TPL_2 5 . SING C1 H11 . . . . 6146 TPL_2 6 . SING C1 H12 . . . . 6146 TPL_2 7 . SING C2 H2 . . . . 6146 TPL_2 8 . SING C3 C4 . . . . 6146 TPL_2 9 . SING C3 C5 . . . . 6146 TPL_2 10 . SING C4 H41 . . . . 6146 TPL_2 11 . SING C4 H42 . . . . 6146 TPL_2 12 . SING C5 H51 . . . . 6146 TPL_2 13 . SING C5 H52 . . . . 6146 TPL_2 14 . SING C5 H53 . . . . 6146 TPL_2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6146 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'G-gamma-glutamic acid' . . . 2 $3LII . . 1.2 . . mM . . . . 6146 1 2 'nisin Z' '[U-100% 15N]' . . 1 $nisin . . 1.2 . . mM . . . . 6146 1 3 d6-DMSO . . . . . . . 99.9 . . % . . . . 6146 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 6146 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'The sample is disolved in pure DMSO so no pH was measured' 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 temperature 300 1 K 6146 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6146 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6146 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . 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 6146 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6146 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 6146 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANVE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 6146 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANVE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6146 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 500 . . . 6146 1 2 NMR_spectrometer_2 Bruker AVANCE . 600 . . . 6146 1 3 NMR_spectrometer_3 Bruker AVANVE . 750 . . . 6146 1 4 NMR_spectrometer_4 Bruker AVANVE . 900 . . . 6146 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 6146 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.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.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6146 1 2 '1H-15N TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6146 1 3 '1H-1H NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6146 1 4 '1H-1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6146 1 5 '1H-1H DQF-COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6146 1 6 '1H-13C HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6146 1 7 '1H-13C HMBC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6146 1 8 '31P direct detection' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6146 1 9 '1H-31P HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6146 1 10 '31P-edited 1H-15N CT HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6146 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6146 _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.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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6146 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6146 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6146 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_chemical_shift_nisin _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_nisin _Assigned_chem_shift_list.Entry_ID 6146 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 1 $sample_1 . 6146 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 ILE HA H 1 4.303 0.03 . 1 . . . . 1 . . . 6146 1 2 . 1 1 1 1 ILE CB C 13 36.014 0.05 . 1 . . . . 1 . . . 6146 1 3 . 1 1 1 1 ILE HB H 1 2.006 0.03 . 1 . . . . 1 . . . 6146 1 4 . 1 1 1 1 ILE CG1 C 13 27.053 0.05 . 2 . . . . 1 . . . 6146 1 5 . 1 1 1 1 ILE HG13 H 1 0.975 0.03 . 1 . . . . 1 . . . 6146 1 6 . 1 1 1 1 ILE HG12 H 1 0.975 0.03 . 1 . . . . 1 . . . 6146 1 7 . 1 1 1 1 ILE HD11 H 1 0.825 0.03 . 1 . . . . 1 . . . 6146 1 8 . 1 1 1 1 ILE HD12 H 1 0.825 0.03 . 1 . . . . 1 . . . 6146 1 9 . 1 1 1 1 ILE HD13 H 1 0.825 0.03 . 1 . . . . 1 . . . 6146 1 10 . 1 1 1 1 ILE HG21 H 1 0.764 0.03 . 1 . . . . 1 . . . 6146 1 11 . 1 1 1 1 ILE HG22 H 1 0.764 0.03 . 1 . . . . 1 . . . 6146 1 12 . 1 1 1 1 ILE HG23 H 1 0.764 0.03 . 1 . . . . 1 . . . 6146 1 13 . 1 1 2 2 DHB_2 N N 15 139.087 0.03 . 1 . . . . 2 . . . 6146 1 14 . 1 1 2 2 DHB_2 H H 1 12.663 0.03 . 1 . . . . 2 . . . 6146 1 15 . 1 1 2 2 DHB_2 HB H 1 6.033 0.03 . 1 . . . . 2 . . . 6146 1 16 . 1 1 2 2 DHB_2 CG2 C 13 15.423 0.05 . 1 . . . . 2 . . . 6146 1 17 . 1 1 2 2 DHB_2 HG21 H 1 1.642 0.03 . 1 . . . . 2 . . . 6146 1 18 . 1 1 3 3 ABA_2 N N 15 112.563 0.03 . 1 . . . . 3 . . . 6146 1 19 . 1 1 3 3 ABA_2 H H 1 7.867 0.03 . 1 . . . . 3 . . . 6146 1 20 . 1 1 3 3 ABA_2 CA C 13 56.408 0.05 . 1 . . . . 3 . . . 6146 1 21 . 1 1 3 3 ABA_2 HA H 1 4.276 0.03 . 1 . . . . 3 . . . 6146 1 22 . 1 1 3 3 ABA_2 HB2 H 1 3.066 0.03 . 2 . . . . 3 . . . 6146 1 23 . 1 1 3 3 ABA_2 HB1 H 1 3.250 0.03 . 2 . . . . 3 . . . 6146 1 24 . 1 1 4 4 ILE N N 15 115.293 0.03 . 1 . . . . 4 . . . 6146 1 25 . 1 1 4 4 ILE H H 1 8.327 0.03 . 1 . . . . 4 . . . 6146 1 26 . 1 1 4 4 ILE CA C 13 62.453 0.05 . 1 . . . . 4 . . . 6146 1 27 . 1 1 4 4 ILE HA H 1 3.967 0.03 . 1 . . . . 4 . . . 6146 1 28 . 1 1 4 4 ILE CB C 13 38.830 0.05 . 1 . . . . 4 . . . 6146 1 29 . 1 1 4 4 ILE HB H 1 1.782 0.03 . 1 . . . . 4 . . . 6146 1 30 . 1 1 4 4 ILE CG1 C 13 27.869 0.05 . 2 . . . . 4 . . . 6146 1 31 . 1 1 4 4 ILE HG13 H 1 1.107 0.03 . 2 . . . . 4 . . . 6146 1 32 . 1 1 4 4 ILE HG12 H 1 1.362 0.03 . 2 . . . . 4 . . . 6146 1 33 . 1 1 4 4 ILE CD1 C 13 13.992 0.05 . 1 . . . . 4 . . . 6146 1 34 . 1 1 4 4 ILE HD11 H 1 0.655 0.03 . 1 . . . . 4 . . . 6146 1 35 . 1 1 4 4 ILE HD12 H 1 0.655 0.03 . 1 . . . . 4 . . . 6146 1 36 . 1 1 4 4 ILE HD13 H 1 0.655 0.03 . 1 . . . . 4 . . . 6146 1 37 . 1 1 4 4 ILE HG21 H 1 0.778 0.03 . 4 . . . . 4 . . . 6146 1 38 . 1 1 4 4 ILE HG22 H 1 0.778 0.03 . 4 . . . . 4 . . . 6146 1 39 . 1 1 4 4 ILE HG23 H 1 0.778 0.03 . 4 . . . . 4 . . . 6146 1 40 . 1 1 5 5 DHA_2 N N 15 123.031 0.03 . 1 . . . . 5 . . . 6146 1 41 . 1 1 5 5 DHA_2 H H 1 8.224 0.03 . 1 . . . . 5 . . . 6146 1 42 . 1 1 5 5 DHA_2 HB1 H 1 6.253 0.03 . 2 . . . . 5 . . . 6146 1 43 . 1 1 5 5 DHA_2 HB2 H 1 5.458 0.03 . 2 . . . . 5 . . . 6146 1 44 . 1 1 6 6 LEU N N 15 118.175 0.03 . 1 . . . . 6 . . . 6146 1 45 . 1 1 6 6 LEU H H 1 9.380 0.03 . 1 . . . . 6 . . . 6146 1 46 . 1 1 6 6 LEU CA C 13 55.685 0.05 . 1 . . . . 6 . . . 6146 1 47 . 1 1 6 6 LEU HA H 1 3.568 0.03 . 1 . . . . 6 . . . 6146 1 48 . 1 1 6 6 LEU HB3 H 1 1.602 0.03 . 2 . . . . 6 . . . 6146 1 49 . 1 1 6 6 LEU HB2 H 1 1.539 0.03 . 2 . . . . 6 . . . 6146 1 50 . 1 1 6 6 LEU HG H 1 1.694 0.03 . 1 . . . . 6 . . . 6146 1 51 . 1 1 6 6 LEU HD11 H 1 0.832 0.03 . 4 . . . . 6 . . . 6146 1 52 . 1 1 6 6 LEU HD12 H 1 0.832 0.03 . 4 . . . . 6 . . . 6146 1 53 . 1 1 6 6 LEU HD13 H 1 0.832 0.03 . 4 . . . . 6 . . . 6146 1 54 . 1 1 6 6 LEU HD21 H 1 0.808 0.03 . 4 . . . . 6 . . . 6146 1 55 . 1 1 6 6 LEU HD22 H 1 0.808 0.03 . 4 . . . . 6 . . . 6146 1 56 . 1 1 6 6 LEU HD23 H 1 0.808 0.03 . 4 . . . . 6 . . . 6146 1 57 . 1 1 7 7 CYS N N 15 116.767 0.03 . 1 . . . . 7 . . . 6146 1 58 . 1 1 7 7 CYS H H 1 8.516 0.03 . 1 . . . . 7 . . . 6146 1 59 . 1 1 7 7 CYS CA C 13 55.167 0.05 . 1 . . . . 7 . . . 6146 1 60 . 1 1 7 7 CYS HA H 1 4.987 0.03 . 1 . . . . 7 . . . 6146 1 61 . 1 1 7 7 CYS CB C 13 27.801 0.05 . 1 . . . . 7 . . . 6146 1 62 . 1 1 7 7 CYS HB3 H 1 2.322 0.03 . 2 . . . . 7 . . . 6146 1 63 . 1 1 7 7 CYS HB2 H 1 3.053 0.03 . 2 . . . . 7 . . . 6146 1 64 . 1 1 8 8 MLN_2 N N 15 113.599 0.03 . 1 . . . . 8 . . . 6146 1 65 . 1 1 8 8 MLN_2 H H 1 10.209 0.03 . 1 . . . . 8 . . . 6146 1 66 . 1 1 8 8 MLN_2 CA C 13 59.984 0.05 . 1 . . . . 8 . . . 6146 1 67 . 1 1 8 8 MLN_2 HA H 1 4.788 0.03 . 1 . . . . 8 . . . 6146 1 68 . 1 1 8 8 MLN_2 CB C 13 50.304 0.05 . 1 . . . . 8 . . . 6146 1 69 . 1 1 8 8 MLN_2 HB H 1 3.300 0.03 . 1 . . . . 8 . . . 6146 1 70 . 1 1 8 8 MLN_2 HG21 H 1 1.031 0.03 . 1 . . . . 8 . . . 6146 1 71 . 1 1 9 9 PRO CA C 13 66.159 0.05 . 1 . . . . 9 . . . 6146 1 72 . 1 1 9 9 PRO HA H 1 4.409 0.03 . 1 . . . . 9 . . . 6146 1 73 . 1 1 9 9 PRO HB3 H 1 2.165 0.03 . 2 . . . . 9 . . . 6146 1 74 . 1 1 9 9 PRO HB2 H 1 1.449 0.03 . 2 . . . . 9 . . . 6146 1 75 . 1 1 9 9 PRO CG C 13 33.785 0.05 . 1 . . . . 9 . . . 6146 1 76 . 1 1 9 9 PRO HG3 H 1 1.710 0.03 . 2 . . . . 9 . . . 6146 1 77 . 1 1 9 9 PRO HG2 H 1 1.756 0.03 . 2 . . . . 9 . . . 6146 1 78 . 1 1 9 9 PRO HD3 H 1 3.187 0.03 . 2 . . . . 9 . . . 6146 1 79 . 1 1 9 9 PRO HD2 H 1 3.624 0.03 . 2 . . . . 9 . . . 6146 1 80 . 1 1 10 10 GLY N N 15 104.715 0.03 . 1 . . . . 10 . . . 6146 1 81 . 1 1 10 10 GLY H H 1 9.231 0.03 . 1 . . . . 10 . . . 6146 1 82 . 1 1 10 10 GLY HA3 H 1 4.196 0.03 . 2 . . . . 10 . . . 6146 1 83 . 1 1 10 10 GLY HA2 H 1 4.238 0.03 . 2 . . . . 10 . . . 6146 1 84 . 1 1 11 11 CYS N N 15 116.421 0.03 . 1 . . . . 11 . . . 6146 1 85 . 1 1 11 11 CYS H H 1 7.007 0.03 . 1 . . . . 11 . . . 6146 1 86 . 1 1 11 11 CYS CA C 13 55.244 0.05 . 1 . . . . 11 . . . 6146 1 87 . 1 1 11 11 CYS HA H 1 3.781 0.03 . 1 . . . . 11 . . . 6146 1 88 . 1 1 11 11 CYS HB3 H 1 2.911 0.03 . 1 . . . . 11 . . . 6146 1 89 . 1 1 11 11 CYS HB2 H 1 2.911 0.03 . 1 . . . . 11 . . . 6146 1 90 . 1 1 12 12 LYS N N 15 119.608 0.03 . 1 . . . . 12 . . . 6146 1 91 . 1 1 12 12 LYS H H 1 8.570 0.03 . 1 . . . . 12 . . . 6146 1 92 . 1 1 12 12 LYS HA H 1 4.103 0.03 . 1 . . . . 12 . . . 6146 1 93 . 1 1 12 12 LYS HB3 H 1 1.494 0.03 . 1 . . . . 12 . . . 6146 1 94 . 1 1 12 12 LYS HB2 H 1 1.494 0.03 . 1 . . . . 12 . . . 6146 1 95 . 1 1 12 12 LYS HG3 H 1 1.249 0.03 . 1 . . . . 12 . . . 6146 1 96 . 1 1 12 12 LYS HG2 H 1 1.249 0.03 . 1 . . . . 12 . . . 6146 1 97 . 1 1 12 12 LYS HD2 H 1 1.296 0.03 . 2 . . . . 12 . . . 6146 1 98 . 1 1 12 12 LYS HE3 H 1 2.719 0.03 . 1 . . . . 12 . . . 6146 1 99 . 1 1 12 12 LYS HE2 H 1 2.719 0.03 . 1 . . . . 12 . . . 6146 1 100 . 1 1 13 13 MLN_2 N N 15 113.433 0.03 . 1 . . . . 13 . . . 6146 1 101 . 1 1 13 13 MLN_2 H H 1 7.865 0.03 . 1 . . . . 13 . . . 6146 1 102 . 1 1 13 13 MLN_2 CA C 13 60.417 0.05 . 1 . . . . 13 . . . 6146 1 103 . 1 1 13 13 MLN_2 HA H 1 4.326 0.03 . 1 . . . . 13 . . . 6146 1 104 . 1 1 13 13 MLN_2 CB C 13 46.419 0.05 . 1 . . . . 13 . . . 6146 1 105 . 1 1 13 13 MLN_2 HB H 1 3.335 0.03 . 1 . . . . 13 . . . 6146 1 106 . 1 1 13 13 MLN_2 HG21 H 1 1.136 0.03 . 1 . . . . 13 . . . 6146 1 107 . 1 1 14 14 GLY N N 15 108.487 0.03 . 1 . . . . 14 . . . 6146 1 108 . 1 1 14 14 GLY H H 1 8.166 0.03 . 1 . . . . 14 . . . 6146 1 109 . 1 1 14 14 GLY CA C 13 44.833 0.05 . 1 . . . . 14 . . . 6146 1 110 . 1 1 14 14 GLY HA3 H 1 3.871 0.03 . 1 . . . . 14 . . . 6146 1 111 . 1 1 14 14 GLY HA2 H 1 3.871 0.03 . 1 . . . . 14 . . . 6146 1 112 . 1 1 15 15 ALA N N 15 118.614 0.03 . 1 . . . . 15 . . . 6146 1 113 . 1 1 15 15 ALA H H 1 8.644 0.03 . 1 . . . . 15 . . . 6146 1 114 . 1 1 15 15 ALA HA H 1 4.410 0.03 . 1 . . . . 15 . . . 6146 1 115 . 1 1 16 16 LEU N N 15 112.869 0.03 . 1 . . . . 16 . . . 6146 1 116 . 1 1 16 16 LEU H H 1 8.370 0.03 . 1 . . . . 16 . . . 6146 1 117 . 1 1 16 16 LEU CA C 13 55.904 0.05 . 1 . . . . 16 . . . 6146 1 118 . 1 1 16 16 LEU HA H 1 4.021 0.03 . 1 . . . . 16 . . . 6146 1 119 . 1 1 16 16 LEU HB3 H 1 1.595 0.03 . 1 . . . . 16 . . . 6146 1 120 . 1 1 16 16 LEU HB2 H 1 1.595 0.03 . 1 . . . . 16 . . . 6146 1 121 . 1 1 16 16 LEU HG H 1 1.252 0.03 . 1 . . . . 16 . . . 6146 1 122 . 1 1 16 16 LEU HD11 H 1 0.770 0.03 . 4 . . . . 16 . . . 6146 1 123 . 1 1 16 16 LEU HD12 H 1 0.770 0.03 . 4 . . . . 16 . . . 6146 1 124 . 1 1 16 16 LEU HD13 H 1 0.770 0.03 . 4 . . . . 16 . . . 6146 1 125 . 1 1 16 16 LEU HD21 H 1 0.759 0.03 . 4 . . . . 16 . . . 6146 1 126 . 1 1 16 16 LEU HD22 H 1 0.759 0.03 . 4 . . . . 16 . . . 6146 1 127 . 1 1 16 16 LEU HD23 H 1 0.759 0.03 . 4 . . . . 16 . . . 6146 1 128 . 1 1 17 17 MET N N 15 112.758 0.03 . 1 . . . . 17 . . . 6146 1 129 . 1 1 17 17 MET H H 1 7.243 0.03 . 1 . . . . 17 . . . 6146 1 130 . 1 1 17 17 MET HA H 1 4.306 0.03 . 1 . . . . 17 . . . 6146 1 131 . 1 1 17 17 MET CB C 13 33.486 0.05 . 1 . . . . 17 . . . 6146 1 132 . 1 1 17 17 MET HB3 H 1 2.062 0.03 . 1 . . . . 17 . . . 6146 1 133 . 1 1 17 17 MET HB2 H 1 2.062 0.03 . 1 . . . . 17 . . . 6146 1 134 . 1 1 17 17 MET HG3 H 1 2.057 0.03 . 2 . . . . 17 . . . 6146 1 135 . 1 1 17 17 MET HG2 H 1 2.080 0.03 . 2 . . . . 17 . . . 6146 1 136 . 1 1 18 18 GLY N N 15 103.008 0.03 . 1 . . . . 18 . . . 6146 1 137 . 1 1 18 18 GLY H H 1 7.576 0.03 . 1 . . . . 18 . . . 6146 1 138 . 1 1 18 18 GLY HA3 H 1 3.549 0.03 . 1 . . . . 18 . . . 6146 1 139 . 1 1 18 18 GLY HA2 H 1 3.549 0.03 . 1 . . . . 18 . . . 6146 1 140 . 1 1 19 19 CYS N N 15 114.361 0.03 . 1 . . . . 19 . . . 6146 1 141 . 1 1 19 19 CYS H H 1 8.167 0.03 . 1 . . . . 19 . . . 6146 1 142 . 1 1 19 19 CYS CA C 13 56.907 0.05 . 1 . . . . 19 . . . 6146 1 143 . 1 1 19 19 CYS HA H 1 4.216 0.03 . 1 . . . . 19 . . . 6146 1 144 . 1 1 19 19 CYS HB3 H 1 2.591 0.03 . 2 . . . . 19 . . . 6146 1 145 . 1 1 19 19 CYS HB2 H 1 2.795 0.03 . 2 . . . . 19 . . . 6146 1 146 . 1 1 20 20 ASN N N 15 116.361 0.03 . 1 . . . . 20 . . . 6146 1 147 . 1 1 20 20 ASN H H 1 8.364 0.03 . 1 . . . . 20 . . . 6146 1 148 . 1 1 20 20 ASN CA C 13 53.078 0.05 . 1 . . . . 20 . . . 6146 1 149 . 1 1 20 20 ASN HA H 1 4.413 0.03 . 1 . . . . 20 . . . 6146 1 150 . 1 1 20 20 ASN CB C 13 39.794 0.05 . 1 . . . . 20 . . . 6146 1 151 . 1 1 20 20 ASN HB3 H 1 2.474 0.03 . 2 . . . . 20 . . . 6146 1 152 . 1 1 20 20 ASN HB2 H 1 2.575 0.03 . 2 . . . . 20 . . . 6146 1 153 . 1 1 20 20 ASN ND2 N 15 111.061 0.03 . 1 . . . . 20 . . . 6146 1 154 . 1 1 20 20 ASN HD21 H 1 7.439 0.03 . 2 . . . . 20 . . . 6146 1 155 . 1 1 20 20 ASN HD22 H 1 6.932 0.03 . 2 . . . . 20 . . . 6146 1 156 . 1 1 21 21 MET N N 15 117.410 0.03 . 1 . . . . 21 . . . 6146 1 157 . 1 1 21 21 MET H H 1 7.913 0.03 . 1 . . . . 21 . . . 6146 1 158 . 1 1 21 21 MET CA C 13 54.499 0.05 . 1 . . . . 21 . . . 6146 1 159 . 1 1 21 21 MET HA H 1 4.313 0.03 . 1 . . . . 21 . . . 6146 1 160 . 1 1 21 21 MET CB C 13 32.513 0.05 . 1 . . . . 21 . . . 6146 1 161 . 1 1 21 21 MET HB3 H 1 1.755 0.03 . 2 . . . . 21 . . . 6146 1 162 . 1 1 21 21 MET HB2 H 1 2.368 0.03 . 2 . . . . 21 . . . 6146 1 163 . 1 1 21 21 MET CG C 13 34.272 0.05 . 1 . . . . 21 . . . 6146 1 164 . 1 1 21 21 MET HG3 H 1 1.923 0.03 . 2 . . . . 21 . . . 6146 1 165 . 1 1 21 21 MET HG2 H 1 2.453 0.03 . 2 . . . . 21 . . . 6146 1 166 . 1 1 22 22 LYS N N 15 121.123 0.03 . 1 . . . . 22 . . . 6146 1 167 . 1 1 22 22 LYS H H 1 8.169 0.03 . 1 . . . . 22 . . . 6146 1 168 . 1 1 22 22 LYS HA H 1 4.148 0.03 . 1 . . . . 22 . . . 6146 1 169 . 1 1 22 22 LYS HB3 H 1 1.579 0.03 . 1 . . . . 22 . . . 6146 1 170 . 1 1 22 22 LYS HB2 H 1 1.579 0.03 . 1 . . . . 22 . . . 6146 1 171 . 1 1 22 22 LYS HG3 H 1 1.252 0.03 . 1 . . . . 22 . . . 6146 1 172 . 1 1 22 22 LYS HG2 H 1 1.252 0.03 . 1 . . . . 22 . . . 6146 1 173 . 1 1 22 22 LYS HD2 H 1 1.347 0.03 . 2 . . . . 22 . . . 6146 1 174 . 1 1 22 22 LYS HE3 H 1 2.734 0.03 . 1 . . . . 22 . . . 6146 1 175 . 1 1 22 22 LYS HE2 H 1 2.734 0.03 . 1 . . . . 22 . . . 6146 1 176 . 1 1 23 23 MLN_2 N N 15 113.339 0.03 . 1 . . . . 23 . . . 6146 1 177 . 1 1 23 23 MLN_2 H H 1 8.399 0.03 . 1 . . . . 23 . . . 6146 1 178 . 1 1 23 23 MLN_2 CA C 13 60.891 0.05 . 1 . . . . 23 . . . 6146 1 179 . 1 1 23 23 MLN_2 HA H 1 4.706 0.03 . 1 . . . . 23 . . . 6146 1 180 . 1 1 23 23 MLN_2 CB C 13 49.604 0.05 . 1 . . . . 23 . . . 6146 1 181 . 1 1 23 23 MLN_2 HB H 1 3.408 0.03 . 1 . . . . 23 . . . 6146 1 182 . 1 1 23 23 MLN_2 HG21 H 1 1.162 0.03 . 1 . . . . 23 . . . 6146 1 183 . 1 1 24 24 ALA N N 15 127.281 0.03 . 1 . . . . 24 . . . 6146 1 184 . 1 1 24 24 ALA H H 1 7.968 0.03 . 1 . . . . 24 . . . 6146 1 185 . 1 1 24 24 ALA CA C 13 51.897 0.05 . 1 . . . . 24 . . . 6146 1 186 . 1 1 24 24 ALA HA H 1 4.563 0.03 . 1 . . . . 24 . . . 6146 1 187 . 1 1 24 24 ALA CB C 13 20.138 0.05 . 1 . . . . 24 . . . 6146 1 188 . 1 1 24 24 ALA HB1 H 1 1.252 0.03 . 1 . . . . 24 . . . 6146 1 189 . 1 1 24 24 ALA HB2 H 1 1.252 0.03 . 1 . . . . 24 . . . 6146 1 190 . 1 1 24 24 ALA HB3 H 1 1.252 0.03 . 1 . . . . 24 . . . 6146 1 191 . 1 1 25 25 MLN_2 N N 15 115.216 0.03 . 1 . . . . 25 . . . 6146 1 192 . 1 1 25 25 MLN_2 H H 1 8.681 0.03 . 1 . . . . 25 . . . 6146 1 193 . 1 1 25 25 MLN_2 CA C 13 61.971 0.05 . 1 . . . . 25 . . . 6146 1 194 . 1 1 25 25 MLN_2 HA H 1 4.568 0.03 . 1 . . . . 25 . . . 6146 1 195 . 1 1 25 25 MLN_2 CB C 13 47.840 0.05 . 1 . . . . 25 . . . 6146 1 196 . 1 1 25 25 MLN_2 HB H 1 3.345 0.03 . 1 . . . . 25 . . . 6146 1 197 . 1 1 25 25 MLN_2 HG21 H 1 1.247 0.03 . 1 . . . . 25 . . . 6146 1 198 . 1 1 26 26 CYS N N 15 118.666 0.03 . 1 . . . . 26 . . . 6146 1 199 . 1 1 26 26 CYS H H 1 7.647 0.03 . 1 . . . . 26 . . . 6146 1 200 . 1 1 26 26 CYS CA C 13 58.002 0.05 . 1 . . . . 26 . . . 6146 1 201 . 1 1 26 26 CYS HA H 1 3.702 0.03 . 1 . . . . 26 . . . 6146 1 202 . 1 1 26 26 CYS CB C 13 40.740 0.05 . 1 . . . . 26 . . . 6146 1 203 . 1 1 26 26 CYS HB3 H 1 2.749 0.03 . 2 . . . . 26 . . . 6146 1 204 . 1 1 26 26 CYS HB2 H 1 3.384 0.03 . 2 . . . . 26 . . . 6146 1 205 . 1 1 27 27 ASN N N 15 115.228 0.03 . 1 . . . . 27 . . . 6146 1 206 . 1 1 27 27 ASN H H 1 7.862 0.03 . 1 . . . . 27 . . . 6146 1 207 . 1 1 27 27 ASN CA C 13 52.968 0.05 . 1 . . . . 27 . . . 6146 1 208 . 1 1 27 27 ASN HA H 1 4.486 0.03 . 1 . . . . 27 . . . 6146 1 209 . 1 1 27 27 ASN CB C 13 38.360 0.05 . 1 . . . . 27 . . . 6146 1 210 . 1 1 27 27 ASN HB3 H 1 2.434 0.03 . 2 . . . . 27 . . . 6146 1 211 . 1 1 27 27 ASN HB2 H 1 2.559 0.03 . 2 . . . . 27 . . . 6146 1 212 . 1 1 27 27 ASN ND2 N 15 108.783 0.03 . 1 . . . . 27 . . . 6146 1 213 . 1 1 27 27 ASN HD21 H 1 7.283 0.03 . 2 . . . . 27 . . . 6146 1 214 . 1 1 27 27 ASN HD22 H 1 6.748 0.03 . 2 . . . . 27 . . . 6146 1 215 . 1 1 28 28 CYS N N 15 115.457 0.03 . 1 . . . . 28 . . . 6146 1 216 . 1 1 28 28 CYS H H 1 7.379 0.03 . 1 . . . . 28 . . . 6146 1 217 . 1 1 28 28 CYS CA C 13 55.253 0.05 . 1 . . . . 28 . . . 6146 1 218 . 1 1 28 28 CYS HA H 1 4.197 0.03 . 1 . . . . 28 . . . 6146 1 219 . 1 1 28 28 CYS HB3 H 1 2.550 0.03 . 2 . . . . 28 . . . 6146 1 220 . 1 1 28 28 CYS HB2 H 1 3.346 0.03 . 2 . . . . 28 . . . 6146 1 221 . 1 1 29 29 SER N N 15 114.560 0.03 . 1 . . . . 29 . . . 6146 1 222 . 1 1 29 29 SER H H 1 8.205 0.03 . 1 . . . . 29 . . . 6146 1 223 . 1 1 29 29 SER CA C 13 58.221 0.05 . 1 . . . . 29 . . . 6146 1 224 . 1 1 29 29 SER HA H 1 4.295 0.03 . 1 . . . . 29 . . . 6146 1 225 . 1 1 29 29 SER CB C 13 64.527 0.05 . 1 . . . . 29 . . . 6146 1 226 . 1 1 29 29 SER HB3 H 1 3.554 0.03 . 1 . . . . 29 . . . 6146 1 227 . 1 1 29 29 SER HB2 H 1 3.554 0.03 . 1 . . . . 29 . . . 6146 1 228 . 1 1 30 30 ILE N N 15 116.527 0.03 . 1 . . . . 30 . . . 6146 1 229 . 1 1 30 30 ILE H H 1 7.710 0.03 . 1 . . . . 30 . . . 6146 1 230 . 1 1 30 30 ILE HA H 1 4.122 0.03 . 1 . . . . 30 . . . 6146 1 231 . 1 1 30 30 ILE HB H 1 1.673 0.03 . 1 . . . . 30 . . . 6146 1 232 . 1 1 30 30 ILE CG1 C 13 27.057 0.05 . 2 . . . . 30 . . . 6146 1 233 . 1 1 30 30 ILE HG13 H 1 1.004 0.03 . 1 . . . . 30 . . . 6146 1 234 . 1 1 30 30 ILE HG12 H 1 1.250 0.03 . 1 . . . . 30 . . . 6146 1 235 . 1 1 30 30 ILE HD11 H 1 1.001 0.03 . 1 . . . . 30 . . . 6146 1 236 . 1 1 30 30 ILE HD12 H 1 1.001 0.03 . 1 . . . . 30 . . . 6146 1 237 . 1 1 30 30 ILE HD13 H 1 1.001 0.03 . 1 . . . . 30 . . . 6146 1 238 . 1 1 30 30 ILE CG2 C 13 14.420 0.05 . 2 . . . . 30 . . . 6146 1 239 . 1 1 30 30 ILE HG21 H 1 0.727 0.03 . 1 . . . . 30 . . . 6146 1 240 . 1 1 30 30 ILE HG22 H 1 0.727 0.03 . 1 . . . . 30 . . . 6146 1 241 . 1 1 30 30 ILE HG23 H 1 0.727 0.03 . 1 . . . . 30 . . . 6146 1 242 . 1 1 31 31 HIS N N 15 120.301 0.03 . 1 . . . . 31 . . . 6146 1 243 . 1 1 31 31 HIS H H 1 8.077 0.03 . 1 . . . . 31 . . . 6146 1 244 . 1 1 31 31 HIS CA C 13 55.727 0.05 . 1 . . . . 31 . . . 6146 1 245 . 1 1 31 31 HIS HA H 1 4.508 0.03 . 1 . . . . 31 . . . 6146 1 246 . 1 1 31 31 HIS CB C 13 32.403 0.05 . 1 . . . . 31 . . . 6146 1 247 . 1 1 31 31 HIS HB3 H 1 2.753 0.03 . 2 . . . . 31 . . . 6146 1 248 . 1 1 31 31 HIS HB2 H 1 2.909 0.03 . 2 . . . . 31 . . . 6146 1 249 . 1 1 31 31 HIS HD2 H 1 6.725 0.03 . 2 . . . . 31 . . . 6146 1 250 . 1 1 32 32 VAL N N 15 115.253 0.03 . 1 . . . . 32 . . . 6146 1 251 . 1 1 32 32 VAL H H 1 7.938 0.03 . 1 . . . . 32 . . . 6146 1 252 . 1 1 32 32 VAL CA C 13 61.786 0.05 . 1 . . . . 32 . . . 6146 1 253 . 1 1 32 32 VAL HA H 1 4.174 0.03 . 1 . . . . 32 . . . 6146 1 254 . 1 1 32 32 VAL HB H 1 1.999 0.03 . 1 . . . . 32 . . . 6146 1 255 . 1 1 32 32 VAL HG21 H 1 0.801 0.03 . 4 . . . . 32 . . . 6146 1 256 . 1 1 32 32 VAL HG22 H 1 0.801 0.03 . 4 . . . . 32 . . . 6146 1 257 . 1 1 32 32 VAL HG23 H 1 0.801 0.03 . 4 . . . . 32 . . . 6146 1 258 . 1 1 32 32 VAL HG11 H 1 0.809 0.03 . 4 . . . . 32 . . . 6146 1 259 . 1 1 32 32 VAL HG12 H 1 0.809 0.03 . 4 . . . . 32 . . . 6146 1 260 . 1 1 32 32 VAL HG13 H 1 0.809 0.03 . 4 . . . . 32 . . . 6146 1 261 . 1 1 33 33 DHA_2 N N 15 126.596 0.03 . 1 . . . . 33 . . . 6146 1 262 . 1 1 33 33 DHA_2 H H 1 9.169 0.03 . 1 . . . . 33 . . . 6146 1 263 . 1 1 33 33 DHA_2 HB1 H 1 5.958 0.03 . 2 . . . . 33 . . . 6146 1 264 . 1 1 33 33 DHA_2 HB2 H 1 5.499 0.03 . 2 . . . . 33 . . . 6146 1 265 . 1 1 34 34 LYS N N 15 117.620 0.03 . 1 . . . . 34 . . . 6146 1 266 . 1 1 34 34 LYS H H 1 8.053 0.03 . 1 . . . . 34 . . . 6146 1 267 . 1 1 34 34 LYS CA C 13 56.467 0.05 . 1 . . . . 34 . . . 6146 1 268 . 1 1 34 34 LYS HA H 1 4.053 0.03 . 1 . . . . 34 . . . 6146 1 269 . 1 1 34 34 LYS HB3 H 1 1.635 0.03 . 2 . . . . 34 . . . 6146 1 270 . 1 1 34 34 LYS HB2 H 1 1.722 0.03 . 2 . . . . 34 . . . 6146 1 271 . 1 1 34 34 LYS HG3 H 1 1.285 0.03 . 1 . . . . 34 . . . 6146 1 272 . 1 1 34 34 LYS HG2 H 1 1.285 0.03 . 1 . . . . 34 . . . 6146 1 273 . 1 1 34 34 LYS CE C 13 41.822 0.05 . 1 . . . . 34 . . . 6146 1 274 . 1 1 34 34 LYS HE3 H 1 2.724 0.03 . 1 . . . . 34 . . . 6146 1 275 . 1 1 34 34 LYS HE2 H 1 2.724 0.03 . 1 . . . . 34 . . . 6146 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 39 6146 1 1 38 6146 1 1 37 6146 1 2 56 6146 1 2 55 6146 1 2 54 6146 1 2 53 6146 1 2 52 6146 1 2 51 6146 1 3 127 6146 1 3 126 6146 1 3 125 6146 1 3 124 6146 1 3 123 6146 1 3 122 6146 1 4 260 6146 1 4 259 6146 1 4 258 6146 1 4 257 6146 1 4 256 6146 1 4 255 6146 1 stop_ save_ save_chemical_shift_3LII _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_3LII _Assigned_chem_shift_list.Entry_ID 6146 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 1 $sample_1 . 6146 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 . 2 2 1 1 ALA H H 1 7.114 0.03 . 1 . . . . 1 . . . 6146 2 2 . 2 2 1 1 ALA CA C 13 58.208 0.03 . 1 . . . . 1 . . . 6146 2 3 . 2 2 1 1 ALA HA H 1 4.112 0.03 . 1 . . . . 1 . . . 6146 2 4 . 2 2 1 1 ALA CB C 13 19.484 0.03 . 1 . . . . 1 . . . 6146 2 5 . 2 2 1 1 ALA HB1 H 1 1.229 0.03 . 1 . . . . 1 . . . 6146 2 6 . 2 2 1 1 ALA HB2 H 1 1.229 0.03 . 1 . . . . 1 . . . 6146 2 7 . 2 2 1 1 ALA HB3 H 1 1.229 0.03 . 1 . . . . 1 . . . 6146 2 8 . 2 2 2 2 DGL H H 1 7.302 0.03 . 1 . . . . 2 . . . 6146 2 9 . 2 2 2 2 DGL CA C 13 56.160 0.03 . 1 . . . . 2 . . . 6146 2 10 . 2 2 2 2 DGL HA H 1 3.824 0.03 . 1 . . . . 2 . . . 6146 2 11 . 2 2 2 2 DGL CB C 13 5.681 0.03 . 1 . . . . 2 . . . 6146 2 12 . 2 2 2 2 DGL HB2 H 1 1.659 0.03 . 2 . . . . 2 . . . 6146 2 13 . 2 2 2 2 DGL HB1 H 1 1.659 0.03 . 2 . . . . 2 . . . 6146 2 14 . 2 2 2 2 DGL CG C 13 9.307 0.03 . 1 . . . . 2 . . . 6146 2 15 . 2 2 2 2 DGL HG2 H 1 1.981 0.03 . 2 . . . . 2 . . . 6146 2 16 . 2 2 2 2 DGL HG1 H 1 2.105 0.03 . 2 . . . . 2 . . . 6146 2 17 . 2 2 3 3 LYS H H 1 7.951 0.03 . 1 . . . . 3 . . . 6146 2 18 . 2 2 3 3 LYS CA C 13 56.023 0.03 . 1 . . . . 3 . . . 6146 2 19 . 2 2 3 3 LYS HA H 1 4.141 0.03 . 1 . . . . 3 . . . 6146 2 20 . 2 2 3 3 LYS HB3 H 1 1.548 0.03 . 2 . . . . 3 . . . 6146 2 21 . 2 2 3 3 LYS HB2 H 1 1.617 0.03 . 2 . . . . 3 . . . 6146 2 22 . 2 2 3 3 LYS HG3 H 1 1.321 0.03 . 2 . . . . 3 . . . 6146 2 23 . 2 2 3 3 LYS HG2 H 1 1.374 0.03 . 2 . . . . 3 . . . 6146 2 24 . 2 2 3 3 LYS HD2 H 1 1.486 0.03 . 2 . . . . 3 . . . 6146 2 25 . 2 2 3 3 LYS HE3 H 1 2.754 0.03 . 1 . . . . 3 . . . 6146 2 26 . 2 2 3 3 LYS HE2 H 1 2.754 0.03 . 1 . . . . 3 . . . 6146 2 27 . 2 2 4 4 DAL H H 1 8.047 0.03 . 1 . . . . 4 . . . 6146 2 28 . 2 2 4 4 DAL CA C 13 51.769 0.03 . 1 . . . . 4 . . . 6146 2 29 . 2 2 4 4 DAL HA H 1 4.121 0.03 . 1 . . . . 4 . . . 6146 2 30 . 2 2 4 4 DAL CB C 13 21.205 0.03 . 1 . . . . 4 . . . 6146 2 31 . 2 2 4 4 DAL HB1 H 1 1.168 0.03 . 1 . . . . 4 . . . 6146 2 32 . 2 2 5 5 DAL H H 1 7.530 0.03 . 1 . . . . 5 . . . 6146 2 33 . 2 2 5 5 DAL CA C 13 52.022 0.03 . 1 . . . . 5 . . . 6146 2 34 . 2 2 5 5 DAL HA H 1 3.909 0.03 . 1 . . . . 5 . . . 6146 2 35 . 2 2 5 5 DAL CB C 13 20.810 0.03 . 1 . . . . 5 . . . 6146 2 36 . 2 2 5 5 DAL HB1 H 1 1.178 0.03 . 1 . . . . 5 . . . 6146 2 37 . 2 2 6 6 NAG H1 H 1 4.279 0.03 . 1 . . . . 6 . . . 6146 2 38 . 2 2 6 6 NAG C2 C 13 67.971 0.03 . 1 . . . . 6 . . . 6146 2 39 . 2 2 6 6 NAG H2 H 1 3.602 0.03 . 1 . . . . 6 . . . 6146 2 40 . 2 2 6 6 NAG HN2 H 1 8.110 0.03 . 1 . . . . 6 . . . 6146 2 41 . 2 2 6 6 NAG H3 H 1 3.249 0.03 . 1 . . . . 6 . . . 6146 2 42 . 2 2 6 6 NAG C4 C 13 73.846 0.03 . 1 . . . . 6 . . . 6146 2 43 . 2 2 6 6 NAG H4 H 1 3.085 0.03 . 1 . . . . 6 . . . 6146 2 44 . 2 2 6 6 NAG C5 C 13 79.377 0.03 . 1 . . . . 6 . . . 6146 2 45 . 2 2 6 6 NAG H5 H 1 3.005 0.03 . 1 . . . . 6 . . . 6146 2 46 . 2 2 6 6 NAG H61 H 1 3.251 0.03 . 9 . . . . 6 . . . 6146 2 47 . 2 2 6 6 NAG H62 H 1 3.069 0.03 . 9 . . . . 6 . . . 6146 2 48 . 2 2 6 6 NAG C8 C 13 25.830 0.03 . 1 . . . . 6 . . . 6146 2 49 . 2 2 6 6 NAG H81 H 1 1.989 0.03 . 4 . . . . 6 . . . 6146 2 50 . 2 2 6 6 NAG H82 H 1 1.989 0.03 . 4 . . . . 6 . . . 6146 2 51 . 2 2 6 6 NAG H83 H 1 1.989 0.03 . 4 . . . . 6 . . . 6146 2 52 . 2 2 7 7 NAM_2 H1 H 1 4.931 0.03 . 1 . . . . 7 . . . 6146 2 53 . 2 2 7 7 NAM_2 C2 C 13 56.135 0.03 . 1 . . . . 7 . . . 6146 2 54 . 2 2 7 7 NAM_2 H2 H 1 3.862 0.03 . 1 . . . . 7 . . . 6146 2 55 . 2 2 7 7 NAM_2 HN2 H 1 7.021 0.03 . 1 . . . . 7 . . . 6146 2 56 . 2 2 7 7 NAM_2 C3 C 13 75.881 0.03 . 1 . . . . 7 . . . 6146 2 57 . 2 2 7 7 NAM_2 H3 H 1 3.613 0.03 . 1 . . . . 7 . . . 6146 2 58 . 2 2 7 7 NAM_2 C4 C 13 75.416 0.03 . 1 . . . . 7 . . . 6146 2 59 . 2 2 7 7 NAM_2 H4 H 1 3.714 0.03 . 1 . . . . 7 . . . 6146 2 60 . 2 2 7 7 NAM_2 C8 C 13 26.135 0.03 . 1 . . . . 7 . . . 6146 2 61 . 2 2 7 7 NAM_2 H81 H 1 1.813 0.03 . 4 . . . . 7 . . . 6146 2 62 . 2 2 7 7 NAM_2 H82 H 1 1.813 0.03 . 4 . . . . 7 . . . 6146 2 63 . 2 2 7 7 NAM_2 H83 H 1 1.813 0.03 . 4 . . . . 7 . . . 6146 2 64 . 2 2 7 7 NAM_2 C9 C 13 79.997 0.03 . 1 . . . . 7 . . . 6146 2 65 . 2 2 7 7 NAM_2 H9 H 1 4.133 0.03 . 1 . . . . 7 . . . 6146 2 66 . 2 2 7 7 NAM_2 C11 C 13 22.326 0.03 . 2 . . . . 7 . . . 6146 2 67 . 2 2 7 7 NAM_2 H111 H 1 1.297 0.03 . 4 . . . . 7 . . . 6146 2 68 . 2 2 7 7 NAM_2 H112 H 1 1.297 0.03 . 4 . . . . 7 . . . 6146 2 69 . 2 2 7 7 NAM_2 H113 H 1 1.297 0.03 . 4 . . . . 7 . . . 6146 2 70 . 2 2 8 8 POP PA P 31 -14.140 . . 1 . . . . 8 . . . 6146 2 71 . 2 2 8 8 POP PB P 31 -13.550 . . 1 . . . . 8 . . . 6146 2 72 . 2 2 9 9 TPL_2 C1 C 13 64.601 0.03 . 1 . . . . 9 . . . 6146 2 73 . 2 2 9 9 TPL_2 H11 H 1 4.328 0.03 . 9 . . . . 9 . . . 6146 2 74 . 2 2 9 9 TPL_2 H12 H 1 4.243 0.03 . 9 . . . . 9 . . . 6146 2 75 . 2 2 9 9 TPL_2 H2 H 1 5.654 0.03 . 1 . . . . 9 . . . 6146 2 76 . 2 2 9 9 TPL_2 H41 H 1 1.891 0.03 . 9 . . . . 9 . . . 6146 2 77 . 2 2 9 9 TPL_2 H42 H 1 1.538 0.03 . 9 . . . . 9 . . . 6146 2 78 . 2 2 9 9 TPL_2 C5 C 13 18.937 0.03 . 1 . . . . 9 . . . 6146 2 79 . 2 2 9 9 TPL_2 H51 H 1 1.606 0.03 . 4 . . . . 9 . . . 6146 2 80 . 2 2 9 9 TPL_2 H52 H 1 1.606 0.03 . 4 . . . . 9 . . . 6146 2 81 . 2 2 9 9 TPL_2 H53 H 1 1.606 0.03 . 4 . . . . 9 . . . 6146 2 82 . 2 2 10 10 TPL_2 C1 C 13 29.212 0.03 . 1 . . . . 10 . . . 6146 2 83 . 2 2 10 10 TPL_2 H11 H 1 2.097 0.03 . 9 . . . . 10 . . . 6146 2 84 . 2 2 10 10 TPL_2 H12 H 1 1.988 0.03 . 9 . . . . 10 . . . 6146 2 85 . 2 2 10 10 TPL_2 H2 H 1 5.062 0.03 . 1 . . . . 10 . . . 6146 2 86 . 2 2 10 10 TPL_2 H41 H 1 1.592 0.03 . 9 . . . . 10 . . . 6146 2 87 . 2 2 10 10 TPL_2 C5 C 13 18.898 0.03 . 1 . . . . 10 . . . 6146 2 88 . 2 2 10 10 TPL_2 H51 H 1 1.537 0.03 . 4 . . . . 10 . . . 6146 2 89 . 2 2 10 10 TPL_2 H52 H 1 1.537 0.03 . 4 . . . . 10 . . . 6146 2 90 . 2 2 10 10 TPL_2 H53 H 1 1.537 0.03 . 4 . . . . 10 . . . 6146 2 91 . 2 2 11 11 TPL_2 H2 H 1 5.009 0.03 . 1 . . . . 11 . . . 6146 2 92 . 2 2 11 11 TPL_2 C4 C 13 28.608 0.03 . 1 . . . . 11 . . . 6146 2 93 . 2 2 11 11 TPL_2 H41 H 1 1.591 0.03 . 9 . . . . 11 . . . 6146 2 94 . 2 2 11 11 TPL_2 H42 H 1 1.591 0.03 . 9 . . . . 11 . . . 6146 2 95 . 2 2 11 11 TPL_2 C5 C 13 20.656 0.03 . 1 . . . . 11 . . . 6146 2 96 . 2 2 11 11 TPL_2 H51 H 1 1.517 0.03 . 4 . . . . 11 . . . 6146 2 97 . 2 2 11 11 TPL_2 H52 H 1 1.517 0.03 . 4 . . . . 11 . . . 6146 2 98 . 2 2 11 11 TPL_2 H53 H 1 1.517 0.03 . 4 . . . . 11 . . . 6146 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 51 6146 2 1 50 6146 2 1 49 6146 2 2 67 6146 2 2 63 6146 2 2 61 6146 2 3 69 6146 2 3 68 6146 2 4 81 6146 2 4 80 6146 2 4 79 6146 2 5 90 6146 2 5 89 6146 2 5 88 6146 2 6 98 6146 2 6 97 6146 2 6 96 6146 2 stop_ save_