data_6352 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6352 _Entry.Title ; Isolation and characterization of epilancin 15X, a novel lantibiotic from a clinical strain of Staphylococcus epidermidis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-10-14 _Entry.Accession_date 2004-10-14 _Entry.Last_release_date 2004-10-14 _Entry.Original_release_date 2004-10-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Miquel Ekkelenkamp . . . . 6352 2 Micha Hanssen . G.M. . . 6352 3 Shang-Te Hsu . D. . . 6352 4 Ad 'de Jong' . . . . 6352 5 Dana Milatovic . . . . 6352 6 Jan Verhoef . . . . 6352 7 Nico 'van Nuland' . A.J. . . 6352 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6352 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 140 6352 '1H chemical shifts' 189 6352 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-07-16 . update BMRB 'Updating non-standard residue' 6352 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6352 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15792796 _Citation.Full_citation . _Citation.Title ; Isolation and structural characterization of epilancin 15X, a novel lantibiotic from a clinical strain of Staphylococcus epidermidis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 579 _Citation.Journal_issue 9 _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 1917 _Citation.Page_last 1922 _Citation.Year 2005 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Miquel Ekkelenkamp . B. . . 6352 1 2 Micha Hanssen . G.M. . . 6352 1 3 Shang-Te Hsu . D. . . 6352 1 4 Ad 'de Jong' . . . . 6352 1 5 Dana Milatovic . . . . 6352 1 6 Jan Verhoef . . . . 6352 1 7 Nico 'van Nuland' . A.J. . . 6352 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 6352 _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. Mapping the targeted membrane pore formation mechanism by solution NMR: the nisin Z and lipid II interaction in SDS micelles. 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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shang-Te Hsu S. T. . . 6352 2 2 Eefjan Breukink E. . . . 6352 2 3 Ben 'de Kruijff' B. . . . 6352 2 4 Robert Kaptein R. . . . 6352 2 5 'Alexandre M. J. J.' Bonvin A. M. . . 6352 2 6 'Nico A. J.' 'van Nuland' N. A. . . 6352 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 6352 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12562773 _Citation.Full_citation ; Hsu ST, Breukink E, Bierbaum G, Sahl HG, de Kruijff B, Kaptein R, van Nuland NA, Bonvin AM. Free Full Text NMR study of mersacidin and lipid II interaction in dodecylphosphocholine micelles. Conformational changes are a key to antimicrobial activity. J Biol Chem. 2003 Apr 11;278(15):13110-7. Epub 2003 Jan 31. ; _Citation.Title ; NMR study of mersacidin and lipid II interaction in dodecylphosphocholine micelles. Conformational changes are a key to antimicrobial activity. ; _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 15 _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 13110 _Citation.Page_last 13117 _Citation.Year 2003 _Citation.Details ; Mersacidin belongs to the type B lantibiotics (lanthionine-containing antibiotics) that contain post-translationally modified amino acids and cyclic ring structures. It targets the cell wall precursor lipid II and thereby inhibits cell wall synthesis. In light of the emerging antibiotics resistance problem, the understanding of the antibacterial activity on a structural basis provides a key to circumvent this issue. Here we present solution NMR studies of mersacidin-lipid II interaction in dodecylphosphocholine (DPC) micelles. Distinct solution structures of mersacidin were determined in three different states: in water/methanol solution and in DPC micelles with and without lipid II. The structures in various sample conditions reveal remarkable conformational changes in which the junction between Ala-12 and Abu-13 (where Abu is aminobutyric acid) effectively serves as the hinge for the opening and closure of the ring structures. The DPC micelle-bound form resembles the previously determined NMR and x-ray crystal structures of mersacidin in pure methanol but substantially deviates from the other two states in our current report. The structural changes delineate the large chemical shift perturbations observed during the course of a two-step (15)N-(1)H heteronuclear single quantum coherence titration. They also modulate the surface charge distribution of mersacidin suggesting that electrostatics play a central role in the mersacidin-lipid II interaction. The observed conformational adaptability of mersacidin might be a general feature of lipid II-interacting antibiotics/peptides. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Shang-Te D.' Hsu S. T. . . 6352 3 2 Eefjan Breukink E. . . . 6352 3 3 Gabriele Bierbaum G. . . . 6352 3 4 Hans-Georg Sahl H. G. . . 6352 3 5 Ben 'de Kruijff' B. . . . 6352 3 6 Rob Kaptein R. . . . 6352 3 7 'Nico A. J.' 'van Nuland' N. A. . . 6352 3 8 'Alexandre M. J. J.' Bonvin A. M. . . 6352 3 stop_ save_ save_ref_3 _Citation.Sf_category citations _Citation.Sf_framecode ref_3 _Citation.Entry_ID 6352 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15361862 _Citation.Full_citation ; Hsu ST, Breukink E, Tischenko E, Lutters MA, De Kruijff B, Kaptein R, Bonvin AM, Van Nuland NA. The nisin-lipid II complex reveals a pyrophosphate cage that provides a blueprint for novel antibiotics. Nat Struct Mol Biol. 2004 Oct;11(10):963-7. Epub 2004 Sep 12. ; _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 'Nature structural & molecular biology' _Citation.Journal_volume 11 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1545-9993 _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 ; The emerging antibiotics-resistance problem has underlined the urgent need for novel antimicrobial agents. Lantibiotics (lanthionine-containing antibiotics) are promising candidates to alleviate this problem. Nisin, a member of this family, has a unique pore-forming activity against bacteria. It binds to lipid II, the essential precursor of cell wall synthesis. As a result, the membrane permeabilization activity of nisin is increased by three orders of magnitude. Here we report the solution structure of the complex of nisin and lipid II. The structure shows a novel lipid II-binding motif in which the pyrophosphate moiety of lipid II is primarily coordinated by the N-terminal backbone amides of nisin via intermolecular hydrogen bonds. This cage structure provides a rationale for the conservation of the lanthionine rings among several lipid II-binding lantibiotics. The structure of the pyrophosphate cage offers a template for structure-based design 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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Shang-Te D.' Hsu S. T. . . 6352 4 2 Eefjan Breukink E. . . . 6352 4 3 Eugene Tischenko E. . . . 6352 4 4 'Mandy A. G.' Lutters M. A. . . 6352 4 5 Ben 'de Kruijff' B. . . . 6352 4 6 Robert Kaptein R. . . . 6352 4 7 'Alexandre M. J. J.' Bonvin A. M. . . 6352 4 8 'Nico A. J.' 'van Nuland' N. A. . . 6352 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Epilancin_15X _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Epilancin_15X _Assembly.Entry_ID 6352 _Assembly.ID 1 _Assembly.Name 'Epilancin 15X' _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 monomer 6352 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 'Epilancin 15X' 1 $Epilancin_15X . . . native . . . . . 6352 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_asym_ID_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_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 thioether single . 1 . 1 DAL 12 12 . . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 6352 1 2 thioether single . 1 . 1 ABA 20 20 . . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 6352 1 3 thioether single . 1 . 1 ABA 22 22 . . 1 . 1 CYS 25 25 SG . . . . . . . . . . . . 6352 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Epilancin 15X' abbreviation 6352 1 'Epilancin 15X' system 6352 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Epilancin_15X _Entity.Sf_category entity _Entity.Sf_framecode Epilancin_15X _Entity.Entry_ID 6352 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Epilancin 15X' _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 ; XAXIVKXXIKAXKKLCRGFX LXCGCHFXGKK ; _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 31 _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 3175.2 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2007-05-31 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 1W9N . ; A Chain A, Isolation And Characterization OfEpilancin 15x, A Novel Antibiotic From A ClinicalStrain Of Staphylococcus Ep ; . . . . . 100.00 31 100 100 2e-05 . . . . 6352 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Epilancin 15X' abbreviation 6352 1 'Epilancin 15X' common 6352 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 . HOP . 6352 1 2 . ALA . 6352 1 3 . DHA . 6352 1 4 . ILE . 6352 1 5 . VAL . 6352 1 6 . LYS . 6352 1 7 . AA4 . 6352 1 8 . AA4 . 6352 1 9 . ILE . 6352 1 10 . LYS . 6352 1 11 . ALA . 6352 1 12 . DAL . 6352 1 13 . LYS . 6352 1 14 . LYS . 6352 1 15 . LEU . 6352 1 16 . CYS . 6352 1 17 . ARG . 6352 1 18 . GLY . 6352 1 19 . PHE . 6352 1 20 . ABA . 6352 1 21 . LEU . 6352 1 22 . ABA . 6352 1 23 . CYS . 6352 1 24 . GLY . 6352 1 25 . CYS . 6352 1 26 . HIS . 6352 1 27 . PHE . 6352 1 28 . AA4 . 6352 1 29 . GLY . 6352 1 30 . LYS . 6352 1 31 . LYS . 6352 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 . HOP 1 1 6352 1 . ALA 2 2 6352 1 . DHA 3 3 6352 1 . ILE 4 4 6352 1 . VAL 5 5 6352 1 . LYS 6 6 6352 1 . AA4 7 7 6352 1 . AA4 8 8 6352 1 . ILE 9 9 6352 1 . LYS 10 10 6352 1 . ALA 11 11 6352 1 . DAL 12 12 6352 1 . LYS 13 13 6352 1 . LYS 14 14 6352 1 . LEU 15 15 6352 1 . CYS 16 16 6352 1 . ARG 17 17 6352 1 . GLY 18 18 6352 1 . PHE 19 19 6352 1 . ABA 20 20 6352 1 . LEU 21 21 6352 1 . ABA 22 22 6352 1 . CYS 23 23 6352 1 . GLY 24 24 6352 1 . CYS 25 25 6352 1 . HIS 26 26 6352 1 . PHE 27 27 6352 1 . AA4 28 28 6352 1 . GLY 29 29 6352 1 . LYS 30 30 6352 1 . LYS 31 31 6352 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6352 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Epilancin_15X . 1282 organism . 'Staphylococcus epidermidis' 'Staphylococcus epidermidis' . . Eubacteria . Staphylococcus epidermidis 15X150 . . . . . . . . . . . . 6352 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 6352 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Epilancin_15X . 'purified from the natural source' . . . . . . . . . . . . . . . . 6352 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DHA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHA _Chem_comp.Entry_ID 6352 _Chem_comp.ID DHA _Chem_comp.Provenance PDB _Chem_comp.Name '2-AMINO-ACRYLIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DHA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-11-22 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code DHA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _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 SER _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 2,3-DIDEHYDROALANINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H5 N O2' _Chem_comp.Formula_weight 87.077 _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 1QOW _Chem_comp.Processing_site PDBE _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 Mon Aug 1 12:11:43 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6352 DHA C=C(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6352 DHA InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) InChI InChI 1.03 6352 DHA NC(=C)C(O)=O SMILES CACTVS 3.341 6352 DHA NC(=C)C(O)=O SMILES_CANONICAL CACTVS 3.341 6352 DHA O=C(O)C(=C)\N SMILES ACDLabs 10.04 6352 DHA UQBOJOOOTLPNST-UHFFFAOYSA-N InChIKey InChI 1.03 6352 DHA 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-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 6352 DHA '2-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6352 DHA 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 . . . . 7.504 . 23.198 . 10.351 . 1.445 1.171 0.000 1 . 6352 DHA CA . CA . . C . . N 0 . . . . no no . . . . 6.122 . 22.797 . 10.461 . 0.770 -0.054 0.000 2 . 6352 DHA CB . CB . . C . . N 0 . . . . no no . . . . 5.445 . 23.018 . 11.583 . 1.460 -1.198 -0.000 3 . 6352 DHA C . C . . C . . N 0 . . . . no no . . . . 5.491 . 22.241 . 9.286 . -0.705 -0.084 0.000 4 . 6352 DHA O . O . . O . . N 0 . . . . no no . . . . 4.547 . 21.440 . 9.411 . -1.291 -1.148 -0.000 5 . 6352 DHA OXT . OXT . . O . . N 0 . . . . no yes . . . . 5.923 . 22.587 . 8.049 . -1.401 1.070 0.000 6 . 6352 DHA H . H . . H . . N 0 . . . . no no . . . . 7.749 . 23.291 . 9.386 . 2.415 1.190 0.000 7 . 6352 DHA H2 . H2 . . H . . N 0 . . . . no yes . . . . 7.634 . 24.075 . 10.814 . 0.944 2.001 -0.004 8 . 6352 DHA HB1 . HB1 . . H . . N 0 . . . . no no . . . . 4.436 . 22.649 . 11.469 . 2.540 -1.177 -0.000 9 . 6352 DHA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 5.841 . 23.492 . 12.469 . 0.939 -2.144 -0.000 10 . 6352 DHA HXT . HXT . . H . . N 0 . . . . no yes . . . . 5.405 . 22.135 . 7.394 . -2.366 1.000 0.000 11 . 6352 DHA 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 . 6352 DHA 2 . SING N H no N 2 . 6352 DHA 3 . SING N H2 no N 3 . 6352 DHA 4 . DOUB CA CB no N 4 . 6352 DHA 5 . SING CA C no N 5 . 6352 DHA 6 . SING CB HB1 no N 6 . 6352 DHA 7 . SING CB HB2 no N 7 . 6352 DHA 8 . DOUB C O no N 8 . 6352 DHA 9 . SING C OXT no N 9 . 6352 DHA 10 . SING OXT HXT no N 10 . 6352 DHA stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 6352 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _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.Atom_nomenclature_source . _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 Mon Aug 1 10:26:43 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6352 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6352 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6352 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 6352 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 6352 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 6352 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 6352 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 '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6352 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 6352 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 . 6352 DAL CA . CA . . C . . R 0 . . . . no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 6352 DAL CB . CB . . C . . N 0 . . . . no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 6352 DAL C . C . . C . . N 0 . . . . no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 6352 DAL O . O . . O . . N 0 . . . . no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 6352 DAL OXT . OXT . . O . . N 0 . . . . no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 6352 DAL H . H . . H . . N 0 . . . . no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 6352 DAL H2 . H2 . . H . . N 0 . . . . no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 6352 DAL HA . HA . . H . . N 0 . . . . no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 6352 DAL HB1 . HB1 . . H . . N 0 . . . . no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 6352 DAL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 6352 DAL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 6352 DAL HXT . HXT . . H . . N 0 . . . . no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 6352 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 . 6352 DAL 2 . SING N H no N 2 . 6352 DAL 3 . SING N H2 no N 3 . 6352 DAL 4 . SING CA CB no N 4 . 6352 DAL 5 . SING CA C no N 5 . 6352 DAL 6 . SING CA HA no N 6 . 6352 DAL 7 . SING CB HB1 no N 7 . 6352 DAL 8 . SING CB HB2 no N 8 . 6352 DAL 9 . SING CB HB3 no N 9 . 6352 DAL 10 . DOUB C O no N 10 . 6352 DAL 11 . SING C OXT no N 11 . 6352 DAL 12 . SING OXT HXT no N 12 . 6352 DAL stop_ save_ save_chem_comp_HOP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HOP _Chem_comp.Entry_ID 6352 _Chem_comp.ID HOP _Chem_comp.Provenance PDB _Chem_comp.Name (1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HOP _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 HOP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _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 OXY-COPE-HAPTEN _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C23 H27 N O4' _Chem_comp.Formula_weight 381.465 _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 1AXS _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 Mon Aug 1 12:13:42 2011 ; _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 ; InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1 ; InChI InChI 1.03 6352 HOP O=C(O)CCCNC(=O)c1ccc(cc1)C3CCC(c2ccccc2)CC3O SMILES ACDLabs 10.04 6352 HOP OBWILOKKNDYPLX-HBMCJLEFSA-N InChIKey InChI 1.03 6352 HOP O[C@H]1C[C@H](CC[C@@H]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3 SMILES_CANONICAL CACTVS 3.341 6352 HOP O[CH]1C[CH](CC[CH]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3 SMILES CACTVS 3.341 6352 HOP c1ccc(cc1)C2CCC(C(C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 6352 HOP c1ccc(cc1)[C@H]2CC[C@@H]([C@H](C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6352 HOP 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 ; 4-[({4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]phenyl}carbonyl)amino]butanoic acid ; 'SYSTEMATIC NAME' ACDLabs 10.04 6352 HOP ; 4-[[4-[(1R,2S,4S)-2-hydroxy-4-phenyl-cyclohexyl]phenyl]carbonylamino]butanoic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6352 HOP 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 . . N 0 . . . . yes no . . . . 28.121 . 80.018 . 125.568 . 1.260 -0.106 8.853 1 . 6352 HOP C2 . C2 . . C . . N 0 . . . . yes no . . . . 26.861 . 80.078 . 124.916 . -0.006 -0.168 8.304 2 . 6352 HOP C6 . C6 . . C . . N 0 . . . . yes no . . . . 28.279 . 80.497 . 126.892 . 2.368 -0.041 8.029 3 . 6352 HOP C5 . C5 . . C . . N 0 . . . . yes no . . . . 27.172 . 81.040 . 127.571 . 2.209 -0.039 6.656 4 . 6352 HOP C4 . C4 . . C . . N 0 . . . . yes no . . . . 25.886 . 81.109 . 126.928 . 0.942 -0.102 6.107 5 . 6352 HOP C3 . C3 . . C . . N 0 . . . . yes no . . . . 25.753 . 80.620 . 125.594 . -0.165 -0.162 6.931 6 . 6352 HOP C7 . C7 . . C . . S 0 . . . . no no . . . . 24.659 . 81.712 . 127.666 . 0.769 -0.100 4.610 7 . 6352 HOP C12 . C12 . . C . . N 0 . . . . no no . . . . 24.751 . 83.266 . 127.815 . -0.071 1.109 4.195 8 . 6352 HOP C11 . C11 . . C . . S 0 . . . . no no . . . . 23.534 . 83.848 . 128.557 . -0.247 1.111 2.676 9 . 6352 HOP C10 . C10 . . C . . R 0 . . . . no no . . . . 23.380 . 83.213 . 129.989 . -0.954 -0.173 2.242 10 . 6352 HOP C9 . C9 . . C . . N 0 . . . . no no . . . . 23.236 . 81.659 . 129.840 . -0.114 -1.383 2.656 11 . 6352 HOP C8 . C8 . . C . . N 0 . . . . no no . . . . 24.444 . 81.050 . 129.076 . 0.061 -1.385 4.176 12 . 6352 HOP C13 . C13 . . C . . N 0 . . . . yes no . . . . 22.150 . 83.773 . 130.797 . -1.127 -0.171 0.745 13 . 6352 HOP C14 . C14 . . C . . N 0 . . . . yes no . . . . 20.814 . 83.590 . 130.332 . -2.397 -0.234 0.198 14 . 6352 HOP C15 . C15 . . C . . N 0 . . . . yes no . . . . 19.722 . 84.088 . 131.078 . -2.562 -0.232 -1.170 15 . 6352 HOP C16 . C16 . . C . . N 0 . . . . yes no . . . . 19.921 . 84.785 . 132.317 . -1.446 -0.166 -2.005 16 . 6352 HOP C17 . C17 . . C . . N 0 . . . . yes no . . . . 21.268 . 84.967 . 132.778 . -0.168 -0.102 -1.447 17 . 6352 HOP C18 . C18 . . C . . N 0 . . . . yes no . . . . 22.363 . 84.469 . 132.029 . -0.016 -0.099 -0.076 18 . 6352 HOP O19 . O19 . . O . . N 0 . . . . no no . . . . 23.701 . 85.250 . 128.637 . -1.032 2.241 2.289 19 . 6352 HOP C20 . C20 . . C . . N 0 . . . . no no . . . . 18.723 . 85.308 . 133.115 . -1.616 -0.163 -3.474 20 . 6352 HOP O21 . O21 . . O . . N 0 . . . . no no . . . . 18.522 . 86.529 . 133.234 . -2.730 -0.219 -3.957 21 . 6352 HOP N22 . N22 . . N . . N 0 . . . . no no . . . . 17.876 . 84.402 . 133.691 . -0.535 -0.099 -4.277 22 . 6352 HOP C23 . C23 . . C . . N 0 . . . . no no . . . . 16.673 . 84.754 . 134.489 . -0.704 -0.097 -5.732 23 . 6352 HOP C24 . C24 . . C . . N 0 . . . . no no . . . . 15.511 . 83.811 . 134.118 . 0.668 -0.018 -6.404 24 . 6352 HOP C25 . C25 . . C . . N 0 . . . . no no . . . . 14.125 . 84.457 . 134.332 . 0.492 -0.015 -7.924 25 . 6352 HOP C26 . C26 . . C . . N 0 . . . . no no . . . . 13.288 . 83.779 . 135.414 . 1.844 0.061 -8.586 26 . 6352 HOP O27 . O27 . . O . . N 0 . . . . no no . . . . 13.532 . 83.863 . 136.626 . 2.845 0.110 -7.911 27 . 6352 HOP O28 . O28 . . O . . N 0 . . . . no no . . . . 12.237 . 83.070 . 134.892 . 1.935 0.077 -9.925 28 . 6352 HOP H1 . H1 . . H . . N 0 . . . . no no . . . . 28.990 . 79.593 . 125.038 . 1.384 -0.108 9.926 29 . 6352 HOP H2 . H2 . . H . . N 0 . . . . no no . . . . 26.743 . 79.704 . 123.884 . -0.872 -0.219 8.947 30 . 6352 HOP H6 . H6 . . H . . N 0 . . . . no no . . . . 29.260 . 80.447 . 127.392 . 3.358 0.007 8.458 31 . 6352 HOP H5 . H5 . . H . . N 0 . . . . no no . . . . 27.311 . 81.409 . 128.601 . 3.075 0.011 6.012 32 . 6352 HOP H3 . H3 . . H . . N 0 . . . . no no . . . . 24.778 . 80.661 . 125.078 . -1.155 -0.210 6.501 33 . 6352 HOP H7 . H7 . . H . . N 0 . . . . no no . . . . 23.776 . 81.483 . 127.024 . 1.747 -0.044 4.131 34 . 6352 HOP H121 . H121 . . H . . N 0 . . . . no no . . . . 25.706 . 83.569 . 128.304 . 0.432 2.025 4.504 35 . 6352 HOP H122 . H122 . . H . . N 0 . . . . no no . . . . 24.895 . 83.759 . 126.825 . -1.048 1.053 4.674 36 . 6352 HOP H11 . H11 . . H . . N 0 . . . . no no . . . . 22.599 . 83.606 . 127.998 . 0.730 1.167 2.197 37 . 6352 HOP H10 . H10 . . H . . N 0 . . . . no no . . . . 24.292 . 83.486 . 130.568 . -1.932 -0.229 2.721 38 . 6352 HOP H91 . H91 . . H . . N 0 . . . . no no . . . . 23.086 . 81.165 . 130.828 . 0.863 -1.327 2.177 39 . 6352 HOP H92 . H92 . . H . . N 0 . . . . no no . . . . 22.267 . 81.382 . 129.361 . -0.618 -2.298 2.347 40 . 6352 HOP H81 . H81 . . H . . N 0 . . . . no no . . . . 24.347 . 79.942 . 128.989 . 0.660 -2.247 4.471 41 . 6352 HOP H82 . H82 . . H . . N 0 . . . . no no . . . . 25.373 . 81.100 . 129.689 . -0.915 -1.441 4.655 42 . 6352 HOP H14 . H14 . . H . . N 0 . . . . no no . . . . 20.623 . 83.057 . 129.385 . -3.260 -0.286 0.845 43 . 6352 HOP H15 . H15 . . H . . N 0 . . . . no no . . . . 18.702 . 83.930 . 130.688 . -3.554 -0.282 -1.596 44 . 6352 HOP H17 . H17 . . H . . N 0 . . . . no no . . . . 21.465 . 85.498 . 133.724 . 0.699 -0.050 -2.088 45 . 6352 HOP H18 . H18 . . H . . N 0 . . . . no no . . . . 23.387 . 84.624 . 132.407 . 0.971 -0.050 0.356 46 . 6352 HOP HO9 . HO9 . . H . . N 0 . . . . no no . . . . 22.950 . 85.609 . 129.094 . -0.551 3.028 2.580 47 . 6352 HOP HN2 . HN2 . . H . . N 0 . . . . no no . . . . 18.149 . 83.434 . 133.520 . 0.353 -0.054 -3.891 48 . 6352 HOP H231 . H231 . . H . . N 0 . . . . no no . . . . 16.880 . 84.754 . 135.584 . -1.207 -1.013 -6.041 49 . 6352 HOP H232 . H232 . . H . . N 0 . . . . no no . . . . 16.394 . 85.828 . 134.378 . -1.303 0.764 -6.027 50 . 6352 HOP H241 . H241 . . H . . N 0 . . . . no no . . . . 15.619 . 83.435 . 133.073 . 1.171 0.897 -6.095 51 . 6352 HOP H242 . H242 . . H . . N 0 . . . . no no . . . . 15.590 . 82.844 . 134.667 . 1.267 -0.879 -6.109 52 . 6352 HOP H251 . H251 . . H . . N 0 . . . . no no . . . . 14.228 . 85.547 . 134.541 . -0.011 -0.931 -8.233 53 . 6352 HOP H252 . H252 . . H . . N 0 . . . . no no . . . . 13.561 . 84.503 . 133.371 . -0.106 0.845 -8.219 54 . 6352 HOP HO8 . HO8 . . H . . N 0 . . . . no no . . . . 11.716 . 82.648 . 135.565 . 2.802 0.127 -10.350 55 . 6352 HOP 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 yes N 1 . 6352 HOP 2 . DOUB C1 C6 yes N 2 . 6352 HOP 3 . SING C1 H1 no N 3 . 6352 HOP 4 . DOUB C2 C3 yes N 4 . 6352 HOP 5 . SING C2 H2 no N 5 . 6352 HOP 6 . SING C6 C5 yes N 6 . 6352 HOP 7 . SING C6 H6 no N 7 . 6352 HOP 8 . DOUB C5 C4 yes N 8 . 6352 HOP 9 . SING C5 H5 no N 9 . 6352 HOP 10 . SING C4 C3 yes N 10 . 6352 HOP 11 . SING C4 C7 no N 11 . 6352 HOP 12 . SING C3 H3 no N 12 . 6352 HOP 13 . SING C7 C12 no N 13 . 6352 HOP 14 . SING C7 C8 no N 14 . 6352 HOP 15 . SING C7 H7 no N 15 . 6352 HOP 16 . SING C12 C11 no N 16 . 6352 HOP 17 . SING C12 H121 no N 17 . 6352 HOP 18 . SING C12 H122 no N 18 . 6352 HOP 19 . SING C11 C10 no N 19 . 6352 HOP 20 . SING C11 O19 no N 20 . 6352 HOP 21 . SING C11 H11 no N 21 . 6352 HOP 22 . SING C10 C9 no N 22 . 6352 HOP 23 . SING C10 C13 no N 23 . 6352 HOP 24 . SING C10 H10 no N 24 . 6352 HOP 25 . SING C9 C8 no N 25 . 6352 HOP 26 . SING C9 H91 no N 26 . 6352 HOP 27 . SING C9 H92 no N 27 . 6352 HOP 28 . SING C8 H81 no N 28 . 6352 HOP 29 . SING C8 H82 no N 29 . 6352 HOP 30 . DOUB C13 C14 yes N 30 . 6352 HOP 31 . SING C13 C18 yes N 31 . 6352 HOP 32 . SING C14 C15 yes N 32 . 6352 HOP 33 . SING C14 H14 no N 33 . 6352 HOP 34 . DOUB C15 C16 yes N 34 . 6352 HOP 35 . SING C15 H15 no N 35 . 6352 HOP 36 . SING C16 C17 yes N 36 . 6352 HOP 37 . SING C16 C20 no N 37 . 6352 HOP 38 . DOUB C17 C18 yes N 38 . 6352 HOP 39 . SING C17 H17 no N 39 . 6352 HOP 40 . SING C18 H18 no N 40 . 6352 HOP 41 . SING O19 HO9 no N 41 . 6352 HOP 42 . DOUB C20 O21 no N 42 . 6352 HOP 43 . SING C20 N22 no N 43 . 6352 HOP 44 . SING N22 C23 no N 44 . 6352 HOP 45 . SING N22 HN2 no N 45 . 6352 HOP 46 . SING C23 C24 no N 46 . 6352 HOP 47 . SING C23 H231 no N 47 . 6352 HOP 48 . SING C23 H232 no N 48 . 6352 HOP 49 . SING C24 C25 no N 49 . 6352 HOP 50 . SING C24 H241 no N 50 . 6352 HOP 51 . SING C24 H242 no N 51 . 6352 HOP 52 . SING C25 C26 no N 52 . 6352 HOP 53 . SING C25 H251 no N 53 . 6352 HOP 54 . SING C25 H252 no N 54 . 6352 HOP 55 . DOUB C26 O27 no N 55 . 6352 HOP 56 . SING C26 O28 no N 56 . 6352 HOP 57 . SING O28 HO8 no N 57 . 6352 HOP stop_ save_ save_chem_comp_AA4 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AA4 _Chem_comp.Entry_ID 6352 _Chem_comp.ID AA4 _Chem_comp.Provenance PDB _Chem_comp.Name '2-AMINO-5-HYDROXYPENTANOIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AA4 _Chem_comp.PDB_code AA4 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces DHN _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code AA4 _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1 _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 ALA _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 H11 N O3' _Chem_comp.Formula_weight 133.146 _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 1QR3 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(C(=O)O)N)CO SMILES 'OpenEye OEToolkits' 1.5.0 6352 AA4 C(C[C@@H](C(=O)O)N)CO SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6352 AA4 CZWARROQQFCFJB-BYPYZUCNSA-N InChIKey InChI 1.03 6352 AA4 InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1 InChI InChI 1.03 6352 AA4 N[C@@H](CCCO)C(O)=O SMILES_CANONICAL CACTVS 3.341 6352 AA4 N[CH](CCCO)C(O)=O SMILES CACTVS 3.341 6352 AA4 O=C(O)C(N)CCCO SMILES ACDLabs 10.04 6352 AA4 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-5-hydroxy-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6352 AA4 5-hydroxy-L-norvaline 'SYSTEMATIC NAME' ACDLabs 10.04 6352 AA4 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . -8.297 . 21.805 . 36.085 . 1.751 0.344 0.737 1 . 6352 AA4 CA CA CA CA . C . . S 0 . . . 1 no no . . . . -7.323 . 21.678 . 35.002 . 0.294 0.516 0.821 2 . 6352 AA4 C C C C . C . . N 0 . . . 1 no no . . . . -7.966 . 21.066 . 33.697 . -0.200 -0.029 2.136 3 . 6352 AA4 O O O O . O . . N 0 . . . 1 no no . . . . -9.165 . 21.229 . 33.420 . 0.381 -0.945 2.668 4 . 6352 AA4 CB CB CB CB . C . . N 0 . . . 1 no no . . . . -6.099 . 20.893 . 35.510 . -0.374 -0.239 -0.328 5 . 6352 AA4 CG CG CG CG . C . . N 0 . . . 1 no no . . . . -5.157 . 20.738 . 34.324 . 0.127 0.313 -1.663 6 . 6352 AA4 CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.773 . 19.884 . 33.230 . -0.542 -0.441 -2.812 7 . 6352 AA4 OE OE OE OE . O . . N 0 . . . 1 no no . . . . -6.113 . 18.608 . 33.741 . -0.073 0.074 -4.059 8 . 6352 AA4 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -7.120 . 20.358 . 32.847 . -1.286 0.503 2.717 9 . 6352 AA4 H H H H . H . . N 0 . . . 1 no no . . . . -7.881 . 22.200 . 36.928 . 2.023 0.625 -0.193 10 . 6352 AA4 H2 H2 H2 HN . H . . N 0 . . . 1 no yes . . . . -8.752 . 20.913 . 36.279 . 1.931 -0.645 0.805 11 . 6352 AA4 HA HA HA HA . H . . N 0 . . . 1 no no . . . . -6.974 . 22.692 . 34.697 . 0.049 1.575 0.751 12 . 6352 AA4 HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.614 . 21.359 . 36.399 . -0.129 -1.299 -0.258 13 . 6352 AA4 HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -6.366 . 19.922 . 35.989 . -1.455 -0.112 -0.265 14 . 6352 AA4 HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -4.829 . 21.728 . 33.931 . -0.118 1.373 -1.732 15 . 6352 AA4 HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -4.164 . 20.340 . 34.641 . 1.208 0.186 -1.725 16 . 6352 AA4 HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -6.644 . 20.386 . 32.749 . -0.296 -1.501 -2.742 17 . 6352 AA4 HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -5.111 . 19.812 . 32.335 . -1.623 -0.314 -2.750 18 . 6352 AA4 HE HE HE HOE . H . . N 0 . . . 1 no no . . . . -6.498 . 18.073 . 33.056 . -0.518 -0.427 -4.755 19 . 6352 AA4 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -7.507 . 19.989 . 32.061 . -1.604 0.153 3.561 20 . 6352 AA4 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 . 6352 AA4 2 . SING N H no N 2 . 6352 AA4 3 . SING N H2 no N 3 . 6352 AA4 4 . SING CA C no N 4 . 6352 AA4 5 . SING CA CB no N 5 . 6352 AA4 6 . SING CA HA no N 6 . 6352 AA4 7 . DOUB C O no N 7 . 6352 AA4 8 . SING C OXT no N 8 . 6352 AA4 9 . SING CB CG no N 9 . 6352 AA4 10 . SING CB HB2 no N 10 . 6352 AA4 11 . SING CB HB3 no N 11 . 6352 AA4 12 . SING CG CD no N 12 . 6352 AA4 13 . SING CG HG2 no N 13 . 6352 AA4 14 . SING CG HG3 no N 14 . 6352 AA4 15 . SING CD OE no N 15 . 6352 AA4 16 . SING CD HD2 no N 16 . 6352 AA4 17 . SING CD HD3 no N 17 . 6352 AA4 18 . SING OE HE no N 18 . 6352 AA4 19 . SING OXT HXT no N 19 . 6352 AA4 stop_ save_ save_chem_comp_ABA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ABA _Chem_comp.Entry_ID 6352 _Chem_comp.ID ABA _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ABA _Chem_comp.PDB_code ABA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-02-19 _Chem_comp.Modified_date 2015-02-19 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ABA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 _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 ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CWC _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 6352 ABA CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 6352 ABA CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 6352 ABA CC[CH](N)C(O)=O SMILES CACTVS 3.385 6352 ABA InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 6352 ABA O=C(O)C(N)CC SMILES ACDLabs 12.01 6352 ABA QWCKQJZIFLGMSD-VKHMYHEASA-N InChIKey InChI 1.03 6352 ABA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 6352 ABA '(2S)-2-azanylbutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 6352 ABA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 8.872 . 35.101 . 18.829 . -0.644 1.545 0.393 1 . 6352 ABA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 10.112 . 35.739 . 19.276 . -0.299 0.117 0.432 2 . 6352 ABA C C C C . C . . N 0 . . . 1 no no . . . . 10.743 . 36.533 . 18.128 . 1.141 -0.063 0.030 3 . 6352 ABA O O O O . O . . N 0 . . . 1 no no . . . . 11.507 . 35.962 . 17.351 . 1.707 0.803 -0.595 4 . 6352 ABA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.098 . 34.657 . 19.740 . -1.200 -0.651 -0.537 5 . 6352 ABA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 10.518 . 33.684 . 20.758 . -2.651 -0.572 -0.057 6 . 6352 ABA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 10.475 . 37.838 . 18.044 . 1.796 -1.186 0.364 7 . 6352 ABA H H H H . H . . N 0 . . . 1 no no . . . . 8.470 . 34.586 . 19.586 . -0.517 1.922 -0.535 8 . 6352 ABA HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 8.228 . 35.802 . 18.523 . -1.586 1.699 0.720 9 . 6352 ABA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 9.905 . 36.420 . 20.114 . -0.445 -0.263 1.443 10 . 6352 ABA HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 11.421 . 34.083 . 18.859 . -1.122 -0.213 -1.531 11 . 6352 ABA HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 11.968 . 35.154 . 20.194 . -0.887 -1.695 -0.574 12 . 6352 ABA HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 11.284 . 32.945 . 21.037 . -2.729 -1.010 0.938 13 . 6352 ABA HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 10.199 . 34.237 . 21.654 . -2.964 0.472 -0.020 14 . 6352 ABA HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 9.652 . 33.167 . 20.319 . -3.292 -1.119 -0.747 15 . 6352 ABA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.956 . 38.214 . 17.317 . 2.719 -1.256 0.084 16 . 6352 ABA 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 . 6352 ABA 2 . SING N H no N 2 . 6352 ABA 3 . SING N HN2 no N 3 . 6352 ABA 4 . SING CA C no N 4 . 6352 ABA 5 . SING CA CB no N 5 . 6352 ABA 6 . SING CA HA no N 6 . 6352 ABA 7 . DOUB C O no N 7 . 6352 ABA 8 . SING C OXT no N 8 . 6352 ABA 9 . SING CB CG no N 9 . 6352 ABA 10 . SING CB HB3 no N 10 . 6352 ABA 11 . SING CB HB2 no N 11 . 6352 ABA 12 . SING CG HG1 no N 12 . 6352 ABA 13 . SING CG HG3 no N 13 . 6352 ABA 14 . SING CG HG2 no N 14 . 6352 ABA 15 . SING OXT HXT no N 15 . 6352 ABA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_water _Sample.Sf_category sample _Sample.Sf_framecode sample_water _Sample.Entry_ID 6352 _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 'Epilancin 15X' . . . 1 $Epilancin_15X . . 0.8 . . mM . . . . 6352 1 stop_ save_ save_sample_d2o _Sample.Sf_category sample _Sample.Sf_framecode sample_d2o _Sample.Entry_ID 6352 _Sample.ID 2 _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 'Epilancin 15X' . . . 1 $Epilancin_15X . . 3.1 . . mM . . . . 6352 2 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 6352 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH . . pH 6352 1 temperature 305 . K 6352 1 stop_ save_ save_Ex-cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_2 _Sample_condition_list.Entry_ID 6352 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH . . pH 6352 2 temperature 283 . K 6352 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6352 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version n/a _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 6352 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6352 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version 4.0.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Assignment 6352 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6352 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6352 _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 Bruker DRX . 750 . . . 6352 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 6352 _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-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6352 1 2 '1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6352 1 3 '1H-13C HSQC' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6352 1 4 '1H-13C HMBC' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6352 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 6352 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.91 internal direct 1.0 internal . parallel temperature . 6352 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_Epilancin_15X_283K _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_Epilancin_15X_283K _Assigned_chem_shift_list.Entry_ID 6352 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_2 _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 '1H-1H TOCSY' 1 $sample_water . 6352 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 HOP CA C 13 69.006 0.0 . . . . . . . . . . . 6352 1 2 . 1 1 1 1 HOP HA H 1 4.257 0.0 . . . . . . . . . . . 6352 1 3 . 1 1 1 1 HOP CB C 13 21.217 0.0 . . . . . . . . . . . 6352 1 4 . 1 1 1 1 HOP HB1 H 1 1.327 0.0 . . . . . . . . . . . 6352 1 5 . 1 1 1 1 HOP C C 13 179.193 0.0 . . . . . . . . . . . 6352 1 6 . 1 1 2 2 ALA H H 1 8.33 0.0 . . . . . . . . . . . 6352 1 7 . 1 1 2 2 ALA CA C 13 51.147 0.0 . . . . . . . . . . . 6352 1 8 . 1 1 2 2 ALA HA H 1 4.31 0.0 . . . . . . . . . . . 6352 1 9 . 1 1 2 2 ALA CB C 13 17.907 0.0 . . . . . . . . . . . 6352 1 10 . 1 1 2 2 ALA HB1 H 1 1.413 0.0 . . . . . . . . . . . 6352 1 11 . 1 1 2 2 ALA HB2 H 1 1.413 0.0 . . . . . . . . . . . 6352 1 12 . 1 1 2 2 ALA HB3 H 1 1.413 0.0 . . . . . . . . . . . 6352 1 13 . 1 1 2 2 ALA C C 13 175.824 0.0 . . . . . . . . . . . 6352 1 14 . 1 1 3 3 DHA H H 1 9.892 0.0 . . . . . . . . . . . 6352 1 15 . 1 1 3 3 DHA CA C 13 137.099 0.0 . . . . . . . . . . . 6352 1 16 . 1 1 3 3 DHA CB C 13 114.436 0.0 . . . . . . . . . . . 6352 1 17 . 1 1 3 3 DHA HB2 H 1 5.488 0.0 . . . . . . . . . . . 6352 1 18 . 1 1 3 3 DHA HB3 H 1 5.562 0.0 . . . . . . . . . . . 6352 1 19 . 1 1 3 3 DHA C C 13 168.652 0.0 . . . . . . . . . . . 6352 1 20 . 1 1 4 4 ILE H H 1 8.256 0.0 . . . . . . . . . . . 6352 1 21 . 1 1 4 4 ILE CA C 13 60.396 0.0 . . . . . . . . . . . 6352 1 22 . 1 1 4 4 ILE HA H 1 4.161 0.0 . . . . . . . . . . . 6352 1 23 . 1 1 4 4 ILE CB C 13 37.237 0.0 . . . . . . . . . . . 6352 1 24 . 1 1 4 4 ILE HB H 1 1.873 0.0 . . . . . . . . . . . 6352 1 25 . 1 1 4 4 ILE CG1 C 13 26.384 0.0 . . . . . . . . . . . 6352 1 26 . 1 1 4 4 ILE HG13 H 1 1.46 0.0 . . . . . . . . . . . 6352 1 27 . 1 1 4 4 ILE HG12 H 1 1.18 0.0 . . . . . . . . . . . 6352 1 28 . 1 1 4 4 ILE CD1 C 13 11.608 0.0 . . . . . . . . . . . 6352 1 29 . 1 1 4 4 ILE HD11 H 1 0.846 0.0 . . . . . . . . . . . 6352 1 30 . 1 1 4 4 ILE HD12 H 1 0.846 0.0 . . . . . . . . . . . 6352 1 31 . 1 1 4 4 ILE HD13 H 1 0.846 0.0 . . . . . . . . . . . 6352 1 32 . 1 1 4 4 ILE CG2 C 13 16.303 0.0 . . . . . . . . . . . 6352 1 33 . 1 1 4 4 ILE HG21 H 1 0.868 0.0 . . . . . . . . . . . 6352 1 34 . 1 1 4 4 ILE HG22 H 1 0.868 0.0 . . . . . . . . . . . 6352 1 35 . 1 1 4 4 ILE HG23 H 1 0.868 0.0 . . . . . . . . . . . 6352 1 36 . 1 1 4 4 ILE C C 13 175.344 0.0 . . . . . . . . . . . 6352 1 37 . 1 1 5 5 VAL H H 1 8.283 0.0 . . . . . . . . . . . 6352 1 38 . 1 1 5 5 VAL CA C 13 61.151 0.0 . . . . . . . . . . . 6352 1 39 . 1 1 5 5 VAL HA H 1 4.082 0.0 . . . . . . . . . . . 6352 1 40 . 1 1 5 5 VAL CB C 13 31.443 0.0 . . . . . . . . . . . 6352 1 41 . 1 1 5 5 VAL HB H 1 2.019 0.0 . . . . . . . . . . . 6352 1 42 . 1 1 5 5 VAL CG2 C 13 19.629 0.0 . . . . . . . . . . . 6352 1 43 . 1 1 5 5 VAL HG21 H 1 0.9 0.0 . . . . . . . . . . . 6352 1 44 . 1 1 5 5 VAL HG22 H 1 0.9 0.0 . . . . . . . . . . . 6352 1 45 . 1 1 5 5 VAL HG23 H 1 0.9 0.0 . . . . . . . . . . . 6352 1 46 . 1 1 5 5 VAL CG1 C 13 20.037 0.0 . . . . . . . . . . . 6352 1 47 . 1 1 5 5 VAL HG11 H 1 0.851 0.0 . . . . . . . . . . . 6352 1 48 . 1 1 5 5 VAL HG12 H 1 0.851 0.0 . . . . . . . . . . . 6352 1 49 . 1 1 5 5 VAL HG13 H 1 0.851 0.0 . . . . . . . . . . . 6352 1 50 . 1 1 5 5 VAL C C 13 175.348 0.0 . . . . . . . . . . . 6352 1 51 . 1 1 6 6 LYS H H 1 8.516 0.0 . . . . . . . . . . . 6352 1 52 . 1 1 6 6 LYS CA C 13 55.477 0.0 . . . . . . . . . . . 6352 1 53 . 1 1 6 6 LYS HA H 1 4.36 0.0 . . . . . . . . . . . 6352 1 54 . 1 1 6 6 LYS CB C 13 31.735 0.0 . . . . . . . . . . . 6352 1 55 . 1 1 6 6 LYS HB3 H 1 1.89 0.0 . . . . . . . . . . . 6352 1 56 . 1 1 6 6 LYS HB2 H 1 1.807 0.0 . . . . . . . . . . . 6352 1 57 . 1 1 6 6 LYS CG C 13 23.644 0.0 . . . . . . . . . . . 6352 1 58 . 1 1 6 6 LYS HG3 H 1 1.495 0.0 . . . . . . . . . . . 6352 1 59 . 1 1 6 6 LYS HG2 H 1 1.415 0.0 . . . . . . . . . . . 6352 1 60 . 1 1 6 6 LYS CD C 13 27.746 0.0 . . . . . . . . . . . 6352 1 61 . 1 1 6 6 LYS HD3 H 1 1.67 0.0 . . . . . . . . . . . 6352 1 62 . 1 1 6 6 LYS HD2 H 1 1.67 0.0 . . . . . . . . . . . 6352 1 63 . 1 1 6 6 LYS CE C 13 39.455 0.0 . . . . . . . . . . . 6352 1 64 . 1 1 6 6 LYS HE3 H 1 2.942 0.0 . . . . . . . . . . . 6352 1 65 . 1 1 6 6 LYS HE2 H 1 2.942 0.0 . . . . . . . . . . . 6352 1 66 . 1 1 6 6 LYS HZ1 H 1 7.59 0.0 . . . . . . . . . . . 6352 1 67 . 1 1 6 6 LYS HZ2 H 1 7.59 0.0 . . . . . . . . . . . 6352 1 68 . 1 1 6 6 LYS HZ3 H 1 7.59 0.0 . . . . . . . . . . . 6352 1 69 . 1 1 6 6 LYS C C 13 175.457 0.0 . . . . . . . . . . . 6352 1 70 . 1 1 7 7 AA4 H H 1 9.767 0.0 . . . . . . . . . . . 6352 1 71 . 1 1 7 7 AA4 CA C 13 129.663 0.0 . . . . . . . . . . . 6352 1 72 . 1 1 7 7 AA4 CB C 13 135.931 0.0 . . . . . . . . . . . 6352 1 73 . 1 1 7 7 AA4 HB H 1 6.668 0.0 . . . . . . . . . . . 6352 1 74 . 1 1 7 7 AA4 CG2 C 13 14.277 0.0 . . . . . . . . . . . 6352 1 75 . 1 1 7 7 AA4 HG21 H 1 1.781 0.0 . . . . . . . . . . . 6352 1 76 . 1 1 7 7 AA4 C C 13 167.962 0.0 . . . . . . . . . . . 6352 1 77 . 1 1 8 8 AA4 H H 1 9.224 0.0 . . . . . . . . . . . 6352 1 78 . 1 1 8 8 AA4 CA C 13 129.727 0.0 . . . . . . . . . . . 6352 1 79 . 1 1 8 8 AA4 CB C 13 136.14 0.0 . . . . . . . . . . . 6352 1 80 . 1 1 8 8 AA4 HB H 1 6.665 0.0 . . . . . . . . . . . 6352 1 81 . 1 1 8 8 AA4 CG2 C 13 14.283 0.0 . . . . . . . . . . . 6352 1 82 . 1 1 8 8 AA4 HG21 H 1 1.717 0.0 . . . . . . . . . . . 6352 1 83 . 1 1 8 8 AA4 C C 13 168.814 0.0 . . . . . . . . . . . 6352 1 84 . 1 1 9 9 ILE H H 1 7.898 0.0 . . . . . . . . . . . 6352 1 85 . 1 1 9 9 ILE CA C 13 60.91 0.0 . . . . . . . . . . . 6352 1 86 . 1 1 9 9 ILE HA H 1 4.103 0.0 . . . . . . . . . . . 6352 1 87 . 1 1 9 9 ILE CB C 13 37.07 0.0 . . . . . . . . . . . 6352 1 88 . 1 1 9 9 ILE HB H 1 1.895 0.0 . . . . . . . . . . . 6352 1 89 . 1 1 9 9 ILE CG1 C 13 26.706 0.0 . . . . . . . . . . . 6352 1 90 . 1 1 9 9 ILE HG13 H 1 1.456 0.0 . . . . . . . . . . . 6352 1 91 . 1 1 9 9 ILE HG12 H 1 1.19 0.0 . . . . . . . . . . . 6352 1 92 . 1 1 9 9 ILE CD1 C 13 11.608 0.0 . . . . . . . . . . . 6352 1 93 . 1 1 9 9 ILE HD11 H 1 0.821 0.0 . . . . . . . . . . . 6352 1 94 . 1 1 9 9 ILE HD12 H 1 0.821 0.0 . . . . . . . . . . . 6352 1 95 . 1 1 9 9 ILE HD13 H 1 0.821 0.0 . . . . . . . . . . . 6352 1 96 . 1 1 9 9 ILE CG2 C 13 16.597 0.0 . . . . . . . . . . . 6352 1 97 . 1 1 9 9 ILE HG21 H 1 0.877 0.0 . . . . . . . . . . . 6352 1 98 . 1 1 9 9 ILE HG22 H 1 0.877 0.0 . . . . . . . . . . . 6352 1 99 . 1 1 9 9 ILE HG23 H 1 0.877 0.0 . . . . . . . . . . . 6352 1 100 . 1 1 9 9 ILE C C 13 175.903 0.0 . . . . . . . . . . . 6352 1 101 . 1 1 10 10 LYS H H 1 8.268 0.0 . . . . . . . . . . . 6352 1 102 . 1 1 10 10 LYS CA C 13 55.526 0.0 . . . . . . . . . . . 6352 1 103 . 1 1 10 10 LYS HA H 1 4.182 0.0 . . . . . . . . . . . 6352 1 104 . 1 1 10 10 LYS CB C 13 31.838 0.0 . . . . . . . . . . . 6352 1 105 . 1 1 10 10 LYS HB3 H 1 1.806 0.0 . . . . . . . . . . . 6352 1 106 . 1 1 10 10 LYS HB2 H 1 1.755 0.0 . . . . . . . . . . . 6352 1 107 . 1 1 10 10 LYS CG C 13 23.64 0.0 . . . . . . . . . . . 6352 1 108 . 1 1 10 10 LYS HG3 H 1 1.456 0.0 . . . . . . . . . . . 6352 1 109 . 1 1 10 10 LYS HG2 H 1 1.385 0.0 . . . . . . . . . . . 6352 1 110 . 1 1 10 10 LYS CD C 13 27.844 0.0 . . . . . . . . . . . 6352 1 111 . 1 1 10 10 LYS HD3 H 1 1.745 0.0 . . . . . . . . . . . 6352 1 112 . 1 1 10 10 LYS HD2 H 1 1.745 0.0 . . . . . . . . . . . 6352 1 113 . 1 1 10 10 LYS CE C 13 40.755 0.0 . . . . . . . . . . . 6352 1 114 . 1 1 10 10 LYS HE3 H 1 2.943 0.0 . . . . . . . . . . . 6352 1 115 . 1 1 10 10 LYS HE2 H 1 2.943 0.0 . . . . . . . . . . . 6352 1 116 . 1 1 10 10 LYS HZ1 H 1 7.57 0.0 . . . . . . . . . . . 6352 1 117 . 1 1 10 10 LYS HZ2 H 1 7.57 0.0 . . . . . . . . . . . 6352 1 118 . 1 1 10 10 LYS HZ3 H 1 7.57 0.0 . . . . . . . . . . . 6352 1 119 . 1 1 11 11 ALA H H 1 8.034 0.0 . . . . . . . . . . . 6352 1 120 . 1 1 11 11 ALA CA C 13 51.525 0.0 . . . . . . . . . . . 6352 1 121 . 1 1 11 11 ALA HA H 1 4.218 0.0 . . . . . . . . . . . 6352 1 122 . 1 1 11 11 ALA CB C 13 17.946 0.0 . . . . . . . . . . . 6352 1 123 . 1 1 11 11 ALA HB1 H 1 1.364 0.0 . . . . . . . . . . . 6352 1 124 . 1 1 11 11 ALA HB2 H 1 1.364 0.0 . . . . . . . . . . . 6352 1 125 . 1 1 11 11 ALA HB3 H 1 1.364 0.0 . . . . . . . . . . . 6352 1 126 . 1 1 11 11 ALA C C 13 176.776 0.0 . . . . . . . . . . . 6352 1 127 . 1 1 12 12 DAL H H 1 8.061 0.0 . . . . . . . . . . . 6352 1 128 . 1 1 12 12 DAL CA C 13 55.762 0.0 . . . . . . . . . . . 6352 1 129 . 1 1 12 12 DAL HA H 1 4.401 0.0 . . . . . . . . . . . 6352 1 130 . 1 1 12 12 DAL CB C 13 35.694 0.0 . . . . . . . . . . . 6352 1 131 . 1 1 12 12 DAL HB1 H 1 3.07 0.0 . . . . . . . . . . . 6352 1 132 . 1 1 12 12 DAL HB2 H 1 3.025 0.0 . . . . . . . . . . . 6352 1 133 . 1 1 12 12 DAL C C 13 179.654 0.0 . . . . . . . . . . . 6352 1 134 . 1 1 13 13 LYS H H 1 8.392 0.0 . . . . . . . . . . . 6352 1 135 . 1 1 13 13 LYS CA C 13 55.087 0.0 . . . . . . . . . . . 6352 1 136 . 1 1 13 13 LYS HA H 1 4.104 0.0 . . . . . . . . . . . 6352 1 137 . 1 1 13 13 LYS CB C 13 20.996 0.0 . . . . . . . . . . . 6352 1 138 . 1 1 13 13 LYS HB3 H 1 1.766 0.0 . . . . . . . . . . . 6352 1 139 . 1 1 13 13 LYS HB2 H 1 1.766 0.0 . . . . . . . . . . . 6352 1 140 . 1 1 13 13 LYS HG3 H 1 1.395 0.0 . . . . . . . . . . . 6352 1 141 . 1 1 13 13 LYS HG2 H 1 1.245 0.0 . . . . . . . . . . . 6352 1 142 . 1 1 13 13 LYS HD3 H 1 1.632 0.0 . . . . . . . . . . . 6352 1 143 . 1 1 13 13 LYS HD2 H 1 1.597 0.0 . . . . . . . . . . . 6352 1 144 . 1 1 13 13 LYS HE3 H 1 2.957 0.0 . . . . . . . . . . . 6352 1 145 . 1 1 13 13 LYS HE2 H 1 2.957 0.0 . . . . . . . . . . . 6352 1 146 . 1 1 13 13 LYS HZ1 H 1 7.577 0.0 . . . . . . . . . . . 6352 1 147 . 1 1 13 13 LYS HZ2 H 1 7.577 0.0 . . . . . . . . . . . 6352 1 148 . 1 1 13 13 LYS HZ3 H 1 7.577 0.0 . . . . . . . . . . . 6352 1 149 . 1 1 13 13 LYS C C 13 180.353 0.0 . . . . . . . . . . . 6352 1 150 . 1 1 14 14 LYS H H 1 7.801 0.0 . . . . . . . . . . . 6352 1 151 . 1 1 14 14 LYS CA C 13 55.814 0.0 . . . . . . . . . . . 6352 1 152 . 1 1 14 14 LYS HA H 1 3.994 0.0 . . . . . . . . . . . 6352 1 153 . 1 1 14 14 LYS CB C 13 31.723 0.0 . . . . . . . . . . . 6352 1 154 . 1 1 14 14 LYS HB3 H 1 1.763 0.0 . . . . . . . . . . . 6352 1 155 . 1 1 14 14 LYS HB2 H 1 1.763 0.0 . . . . . . . . . . . 6352 1 156 . 1 1 14 14 LYS CG C 13 23.644 0.0 . . . . . . . . . . . 6352 1 157 . 1 1 14 14 LYS HG3 H 1 1.315 0.0 . . . . . . . . . . . 6352 1 158 . 1 1 14 14 LYS HG2 H 1 1.315 0.0 . . . . . . . . . . . 6352 1 159 . 1 1 14 14 LYS CD C 13 27.746 0.0 . . . . . . . . . . . 6352 1 160 . 1 1 14 14 LYS HD3 H 1 1.64 0.0 . . . . . . . . . . . 6352 1 161 . 1 1 14 14 LYS HD2 H 1 1.64 0.0 . . . . . . . . . . . 6352 1 162 . 1 1 14 14 LYS CE C 13 40.639 0.0 . . . . . . . . . . . 6352 1 163 . 1 1 14 14 LYS HE3 H 1 2.943 0.0 . . . . . . . . . . . 6352 1 164 . 1 1 14 14 LYS HE2 H 1 2.943 0.0 . . . . . . . . . . . 6352 1 165 . 1 1 14 14 LYS HZ1 H 1 7.581 0.0 . . . . . . . . . . . 6352 1 166 . 1 1 14 14 LYS HZ2 H 1 7.581 0.0 . . . . . . . . . . . 6352 1 167 . 1 1 14 14 LYS HZ3 H 1 7.581 0.0 . . . . . . . . . . . 6352 1 168 . 1 1 14 14 LYS C C 13 175.46 0.0 . . . . . . . . . . . 6352 1 169 . 1 1 15 15 LEU H H 1 8.386 0.0 . . . . . . . . . . . 6352 1 170 . 1 1 15 15 LEU CA C 13 54.283 0.0 . . . . . . . . . . . 6352 1 171 . 1 1 15 15 LEU HA H 1 4.207 0.0 . . . . . . . . . . . 6352 1 172 . 1 1 15 15 LEU CB C 13 39.55 0.0 . . . . . . . . . . . 6352 1 173 . 1 1 15 15 LEU HB3 H 1 1.671 0.0 . . . . . . . . . . . 6352 1 174 . 1 1 15 15 LEU HB2 H 1 1.626 0.0 . . . . . . . . . . . 6352 1 175 . 1 1 15 15 LEU CG C 13 26.053 0.0 . . . . . . . . . . . 6352 1 176 . 1 1 15 15 LEU HG H 1 1.538 0.0 . . . . . . . . . . . 6352 1 177 . 1 1 15 15 LEU CD1 C 13 23.801 0.0 . . . . . . . . . . . 6352 1 178 . 1 1 15 15 LEU HD11 H 1 0.809 0.0 . . . . . . . . . . . 6352 1 179 . 1 1 15 15 LEU HD12 H 1 0.809 0.0 . . . . . . . . . . . 6352 1 180 . 1 1 15 15 LEU HD13 H 1 0.809 0.0 . . . . . . . . . . . 6352 1 181 . 1 1 15 15 LEU CD2 C 13 21.768 0.0 . . . . . . . . . . . 6352 1 182 . 1 1 15 15 LEU HD21 H 1 0.858 0.0 . . . . . . . . . . . 6352 1 183 . 1 1 15 15 LEU HD22 H 1 0.858 0.0 . . . . . . . . . . . 6352 1 184 . 1 1 15 15 LEU HD23 H 1 0.858 0.0 . . . . . . . . . . . 6352 1 185 . 1 1 15 15 LEU C C 13 177.654 0.0 . . . . . . . . . . . 6352 1 186 . 1 1 16 16 CYS H H 1 8.018 0.0 . . . . . . . . . . . 6352 1 187 . 1 1 16 16 CYS CA C 13 54.641 0.0 . . . . . . . . . . . 6352 1 188 . 1 1 16 16 CYS HA H 1 4.477 0.0 . . . . . . . . . . . 6352 1 189 . 1 1 16 16 CYS CB C 13 27.465 0.0 . . . . . . . . . . . 6352 1 190 . 1 1 16 16 CYS HB3 H 1 3.067 0.0 . . . . . . . . . . . 6352 1 191 . 1 1 16 16 CYS HB2 H 1 3.015 0.0 . . . . . . . . . . . 6352 1 192 . 1 1 16 16 CYS C C 13 173.209 0.0 . . . . . . . . . . . 6352 1 193 . 1 1 17 17 ARG H H 1 8.396 0.0 . . . . . . . . . . . 6352 1 194 . 1 1 17 17 ARG CA C 13 55.605 0.0 . . . . . . . . . . . 6352 1 195 . 1 1 17 17 ARG HA H 1 4.241 0.0 . . . . . . . . . . . 6352 1 196 . 1 1 17 17 ARG CB C 13 29.122 0.0 . . . . . . . . . . . 6352 1 197 . 1 1 17 17 ARG HB3 H 1 1.83 0.0 . . . . . . . . . . . 6352 1 198 . 1 1 17 17 ARG HB2 H 1 1.775 0.0 . . . . . . . . . . . 6352 1 199 . 1 1 17 17 ARG CG C 13 25.941 0.0 . . . . . . . . . . . 6352 1 200 . 1 1 17 17 ARG HG3 H 1 1.644 0.0 . . . . . . . . . . . 6352 1 201 . 1 1 17 17 ARG HG2 H 1 1.578 0.0 . . . . . . . . . . . 6352 1 202 . 1 1 17 17 ARG CD C 13 42.045 0.0 . . . . . . . . . . . 6352 1 203 . 1 1 17 17 ARG HD3 H 1 3.167 0.0 . . . . . . . . . . . 6352 1 204 . 1 1 17 17 ARG HD2 H 1 3.167 0.0 . . . . . . . . . . . 6352 1 205 . 1 1 17 17 ARG HE H 1 7.216 0.0 . . . . . . . . . . . 6352 1 206 . 1 1 17 17 ARG CZ C 13 158.259 0.0 . . . . . . . . . . . 6352 1 207 . 1 1 17 17 ARG HH21 H 1 6.913 0.0 . . . . . . . . . . . 6352 1 208 . 1 1 17 17 ARG HH22 H 1 6.913 0.0 . . . . . . . . . . . 6352 1 209 . 1 1 17 17 ARG HH11 H 1 6.483 0.0 . . . . . . . . . . . 6352 1 210 . 1 1 17 17 ARG HH12 H 1 6.483 0.0 . . . . . . . . . . . 6352 1 211 . 1 1 17 17 ARG C C 13 178.051 0.0 . . . . . . . . . . . 6352 1 212 . 1 1 18 18 GLY H H 1 8.66 0.0 . . . . . . . . . . . 6352 1 213 . 1 1 18 18 GLY CA C 13 44.029 0.0 . . . . . . . . . . . 6352 1 214 . 1 1 18 18 GLY HA3 H 1 3.983 0.0 . . . . . . . . . . . 6352 1 215 . 1 1 18 18 GLY HA2 H 1 3.819 0.0 . . . . . . . . . . . 6352 1 216 . 1 1 18 18 GLY C C 13 173.444 0.0 . . . . . . . . . . . 6352 1 217 . 1 1 19 19 PHE H H 1 8.046 0.0 . . . . . . . . . . . 6352 1 218 . 1 1 19 19 PHE CA C 13 57.711 0.0 . . . . . . . . . . . 6352 1 219 . 1 1 19 19 PHE HA H 1 4.561 0.0 . . . . . . . . . . . 6352 1 220 . 1 1 19 19 PHE CB C 13 37.919 0.0 . . . . . . . . . . . 6352 1 221 . 1 1 19 19 PHE HB3 H 1 3.196 0.0 . . . . . . . . . . . 6352 1 222 . 1 1 19 19 PHE HB2 H 1 2.938 0.0 . . . . . . . . . . . 6352 1 223 . 1 1 19 19 PHE CG C 13 137.172 0.0 . . . . . . . . . . . 6352 1 224 . 1 1 19 19 PHE CD1 C 13 130.694 0.0 . . . . . . . . . . . 6352 1 225 . 1 1 19 19 PHE HD1 H 1 7.213 0.0 . . . . . . . . . . . 6352 1 226 . 1 1 19 19 PHE CE1 C 13 130.482 0.0 . . . . . . . . . . . 6352 1 227 . 1 1 19 19 PHE HE1 H 1 7.316 0.0 . . . . . . . . . . . 6352 1 228 . 1 1 19 19 PHE CZ C 13 128.973 0.0 . . . . . . . . . . . 6352 1 229 . 1 1 19 19 PHE HZ H 1 7.256 0.0 . . . . . . . . . . . 6352 1 230 . 1 1 19 19 PHE CE2 C 13 130.482 0.0 . . . . . . . . . . . 6352 1 231 . 1 1 19 19 PHE HE2 H 1 7.316 0.0 . . . . . . . . . . . 6352 1 232 . 1 1 19 19 PHE CD2 C 13 130.694 0.0 . . . . . . . . . . . 6352 1 233 . 1 1 19 19 PHE HD2 H 1 7.213 0.0 . . . . . . . . . . . 6352 1 234 . 1 1 19 19 PHE C C 13 177.07 0.0 . . . . . . . . . . . 6352 1 235 . 1 1 20 20 ABA H H 1 8.758 0.0 . . . . . . . . . . . 6352 1 236 . 1 1 20 20 ABA CA C 13 60.175 0.0 . . . . . . . . . . . 6352 1 237 . 1 1 20 20 ABA HA H 1 4.685 0.0 . . . . . . . . . . . 6352 1 238 . 1 1 20 20 ABA CB C 13 49.041 0.0 . . . . . . . . . . . 6352 1 239 . 1 1 20 20 ABA HB H 1 3.296 0.0 . . . . . . . . . . . 6352 1 240 . 1 1 20 20 ABA CG2 C 13 21.092 0.0 . . . . . . . . . . . 6352 1 241 . 1 1 20 20 ABA HG2 H 1 0.55 0.0 . . . . . . . . . . . 6352 1 242 . 1 1 20 20 ABA C C 13 176.762 0.0 . . . . . . . . . . . 6352 1 243 . 1 1 21 21 LEU H H 1 7.991 0.0 . . . . . . . . . . . 6352 1 244 . 1 1 21 21 LEU CA C 13 54.461 0.0 . . . . . . . . . . . 6352 1 245 . 1 1 21 21 LEU HA H 1 4.56 0.0 . . . . . . . . . . . 6352 1 246 . 1 1 21 21 LEU CB C 13 39.081 0.0 . . . . . . . . . . . 6352 1 247 . 1 1 21 21 LEU HB3 H 1 1.771 0.0 . . . . . . . . . . . 6352 1 248 . 1 1 21 21 LEU HB2 H 1 1.53 0.0 . . . . . . . . . . . 6352 1 249 . 1 1 21 21 LEU CG C 13 26.185 0.0 . . . . . . . . . . . 6352 1 250 . 1 1 21 21 LEU HG H 1 1.413 0.0 . . . . . . . . . . . 6352 1 251 . 1 1 21 21 LEU CD1 C 13 22.479 0.0 . . . . . . . . . . . 6352 1 252 . 1 1 21 21 LEU HD11 H 1 0.873 0.0 . . . . . . . . . . . 6352 1 253 . 1 1 21 21 LEU HD12 H 1 0.873 0.0 . . . . . . . . . . . 6352 1 254 . 1 1 21 21 LEU HD13 H 1 0.873 0.0 . . . . . . . . . . . 6352 1 255 . 1 1 21 21 LEU CD2 C 13 22.719 0.0 . . . . . . . . . . . 6352 1 256 . 1 1 21 21 LEU HD21 H 1 0.92 0.0 . . . . . . . . . . . 6352 1 257 . 1 1 21 21 LEU HD22 H 1 0.92 0.0 . . . . . . . . . . . 6352 1 258 . 1 1 21 21 LEU HD23 H 1 0.92 0.0 . . . . . . . . . . . 6352 1 259 . 1 1 21 21 LEU C C 13 177.632 0.0 . . . . . . . . . . . 6352 1 260 . 1 1 22 22 ABA H H 1 9.581 0.0 . . . . . . . . . . . 6352 1 261 . 1 1 22 22 ABA CA C 13 60.932 0.0 . . . . . . . . . . . 6352 1 262 . 1 1 22 22 ABA HA H 1 4.87 0.0 . . . . . . . . . . . 6352 1 263 . 1 1 22 22 ABA CB C 13 46.744 0.0 . . . . . . . . . . . 6352 1 264 . 1 1 22 22 ABA HB H 1 3.44 0.0 . . . . . . . . . . . 6352 1 265 . 1 1 22 22 ABA CG2 C 13 21.173 0.0 . . . . . . . . . . . 6352 1 266 . 1 1 22 22 ABA HG2 H 1 1.344 0.0 . . . . . . . . . . . 6352 1 267 . 1 1 23 23 CYS H H 1 7.692 0.0 . . . . . . . . . . . 6352 1 268 . 1 1 23 23 CYS CA C 13 57.21 0.0 . . . . . . . . . . . 6352 1 269 . 1 1 23 23 CYS HA H 1 3.991 0.0 . . . . . . . . . . . 6352 1 270 . 1 1 23 23 CYS CB C 13 37.945 0.0 . . . . . . . . . . . 6352 1 271 . 1 1 23 23 CYS HB3 H 1 3.516 0.0 . . . . . . . . . . . 6352 1 272 . 1 1 23 23 CYS HB2 H 1 2.736 0.0 . . . . . . . . . . . 6352 1 273 . 1 1 23 23 CYS C C 13 172.718 0.0 . . . . . . . . . . . 6352 1 274 . 1 1 24 24 GLY H H 1 9.118 0.0 . . . . . . . . . . . 6352 1 275 . 1 1 24 24 GLY CA C 13 44.539 0.0 . . . . . . . . . . . 6352 1 276 . 1 1 24 24 GLY HA3 H 1 3.989 0.0 . . . . . . . . . . . 6352 1 277 . 1 1 24 24 GLY HA2 H 1 3.735 0.0 . . . . . . . . . . . 6352 1 278 . 1 1 24 24 GLY C C 13 172.557 0.0 . . . . . . . . . . . 6352 1 279 . 1 1 25 25 CYS H H 1 7.333 0.0 . . . . . . . . . . . 6352 1 280 . 1 1 25 25 CYS CA C 13 54.744 0.0 . . . . . . . . . . . 6352 1 281 . 1 1 25 25 CYS HA H 1 3.937 0.0 . . . . . . . . . . . 6352 1 282 . 1 1 25 25 CYS CB C 13 38.533 0.0 . . . . . . . . . . . 6352 1 283 . 1 1 25 25 CYS HB3 H 1 3.361 0.0 . . . . . . . . . . . 6352 1 284 . 1 1 25 25 CYS HB2 H 1 2.499 0.0 . . . . . . . . . . . 6352 1 285 . 1 1 25 25 CYS C C 13 173.156 0.0 . . . . . . . . . . . 6352 1 286 . 1 1 26 26 HIS H H 1 8.734 0.0 . . . . . . . . . . . 6352 1 287 . 1 1 26 26 HIS CA C 13 53.61 0.0 . . . . . . . . . . . 6352 1 288 . 1 1 26 26 HIS HA H 1 4.695 0.0 . . . . . . . . . . . 6352 1 289 . 1 1 26 26 HIS CB C 13 27.59 0.0 . . . . . . . . . . . 6352 1 290 . 1 1 26 26 HIS HB3 H 1 3.189 0.0 . . . . . . . . . . . 6352 1 291 . 1 1 26 26 HIS HB2 H 1 3.065 0.0 . . . . . . . . . . . 6352 1 292 . 1 1 26 26 HIS CG C 13 129.924 0.0 . . . . . . . . . . . 6352 1 293 . 1 1 26 26 HIS CD2 C 13 118.772 0.0 . . . . . . . . . . . 6352 1 294 . 1 1 26 26 HIS HD2 H 1 7.203 0.0 . . . . . . . . . . . 6352 1 295 . 1 1 26 26 HIS CE1 C 13 135.03 0.0 . . . . . . . . . . . 6352 1 296 . 1 1 26 26 HIS HE1 H 1 8.572 0.0 . . . . . . . . . . . 6352 1 297 . 1 1 26 26 HIS C C 13 173.053 0.0 . . . . . . . . . . . 6352 1 298 . 1 1 27 27 PHE H H 1 8.605 0.0 . . . . . . . . . . . 6352 1 299 . 1 1 27 27 PHE CA C 13 56.915 0.0 . . . . . . . . . . . 6352 1 300 . 1 1 27 27 PHE HA H 1 4.676 0.0 . . . . . . . . . . . 6352 1 301 . 1 1 27 27 PHE CB C 13 38.164 0.0 . . . . . . . . . . . 6352 1 302 . 1 1 27 27 PHE HB3 H 1 3.112 0.0 . . . . . . . . . . . 6352 1 303 . 1 1 27 27 PHE HB2 H 1 3.112 0.0 . . . . . . . . . . . 6352 1 304 . 1 1 27 27 PHE CG C 13 137.403 0.0 . . . . . . . . . . . 6352 1 305 . 1 1 27 27 PHE CD1 C 13 130.738 0.0 . . . . . . . . . . . 6352 1 306 . 1 1 27 27 PHE HD1 H 1 7.275 0.0 . . . . . . . . . . . 6352 1 307 . 1 1 27 27 PHE CE1 C 13 130.643 0.0 . . . . . . . . . . . 6352 1 308 . 1 1 27 27 PHE HE1 H 1 7.351 0.0 . . . . . . . . . . . 6352 1 309 . 1 1 27 27 PHE CZ C 13 128.959 0.0 . . . . . . . . . . . 6352 1 310 . 1 1 27 27 PHE HZ H 1 7.294 0.0 . . . . . . . . . . . 6352 1 311 . 1 1 27 27 PHE CE2 C 13 130.643 0.0 . . . . . . . . . . . 6352 1 312 . 1 1 27 27 PHE HE2 H 1 7.351 0.0 . . . . . . . . . . . 6352 1 313 . 1 1 27 27 PHE CD2 C 13 130.738 0.0 . . . . . . . . . . . 6352 1 314 . 1 1 27 27 PHE HD2 H 1 7.275 0.0 . . . . . . . . . . . 6352 1 315 . 1 1 27 27 PHE C C 13 174.791 0.0 . . . . . . . . . . . 6352 1 316 . 1 1 28 28 AA4 H H 1 9.684 0.0 . . . . . . . . . . . 6352 1 317 . 1 1 28 28 AA4 CA C 13 128.979 0.0 . . . . . . . . . . . 6352 1 318 . 1 1 28 28 AA4 CB C 13 136.488 0.0 . . . . . . . . . . . 6352 1 319 . 1 1 28 28 AA4 HB H 1 6.623 0.0 . . . . . . . . . . . 6352 1 320 . 1 1 28 28 AA4 CG2 C 13 14.129 0.0 . . . . . . . . . . . 6352 1 321 . 1 1 28 28 AA4 HG21 H 1 1.426 0.0 . . . . . . . . . . . 6352 1 322 . 1 1 28 28 AA4 C C 13 168.367 0.0 . . . . . . . . . . . 6352 1 323 . 1 1 29 29 GLY H H 1 7.829 0.0 . . . . . . . . . . . 6352 1 324 . 1 1 29 29 GLY CA C 13 44.078 0.0 . . . . . . . . . . . 6352 1 325 . 1 1 29 29 GLY HA3 H 1 3.891 0.0 . . . . . . . . . . . 6352 1 326 . 1 1 29 29 GLY HA2 H 1 3.891 0.0 . . . . . . . . . . . 6352 1 327 . 1 1 29 29 GLY C C 13 172.915 0.0 . . . . . . . . . . . 6352 1 328 . 1 1 30 30 LYS H H 1 8.006 0.0 . . . . . . . . . . . 6352 1 329 . 1 1 30 30 LYS CA C 13 55.007 0.0 . . . . . . . . . . . 6352 1 330 . 1 1 30 30 LYS HA H 1 4.279 0.0 . . . . . . . . . . . 6352 1 331 . 1 1 30 30 LYS CB C 13 32.055 0.0 . . . . . . . . . . . 6352 1 332 . 1 1 30 30 LYS HB3 H 1 1.832 0.0 . . . . . . . . . . . 6352 1 333 . 1 1 30 30 LYS HB2 H 1 1.752 0.0 . . . . . . . . . . . 6352 1 334 . 1 1 30 30 LYS CG C 13 23.64 0.0 . . . . . . . . . . . 6352 1 335 . 1 1 30 30 LYS HG3 H 1 1.419 0.0 . . . . . . . . . . . 6352 1 336 . 1 1 30 30 LYS HG2 H 1 1.419 0.0 . . . . . . . . . . . 6352 1 337 . 1 1 30 30 LYS CD C 13 27.746 0.0 . . . . . . . . . . . 6352 1 338 . 1 1 30 30 LYS HD3 H 1 1.642 0.0 . . . . . . . . . . . 6352 1 339 . 1 1 30 30 LYS HD2 H 1 1.642 0.0 . . . . . . . . . . . 6352 1 340 . 1 1 30 30 LYS CE C 13 40.639 0.0 . . . . . . . . . . . 6352 1 341 . 1 1 30 30 LYS HE3 H 1 2.94 0.0 . . . . . . . . . . . 6352 1 342 . 1 1 30 30 LYS HE2 H 1 2.94 0.0 . . . . . . . . . . . 6352 1 343 . 1 1 30 30 LYS HZ1 H 1 7.536 0.0 . . . . . . . . . . . 6352 1 344 . 1 1 30 30 LYS HZ2 H 1 7.536 0.0 . . . . . . . . . . . 6352 1 345 . 1 1 30 30 LYS HZ3 H 1 7.536 0.0 . . . . . . . . . . . 6352 1 346 . 1 1 30 30 LYS C C 13 175.163 0.0 . . . . . . . . . . . 6352 1 347 . 1 1 31 31 LYS H H 1 8.208 0.0 . . . . . . . . . . . 6352 1 348 . 1 1 31 31 LYS CA C 13 54.87 0.0 . . . . . . . . . . . 6352 1 349 . 1 1 31 31 LYS HA H 1 4.1 0.0 . . . . . . . . . . . 6352 1 350 . 1 1 31 31 LYS CB C 13 31.842 0.0 . . . . . . . . . . . 6352 1 351 . 1 1 31 31 LYS HB3 H 1 1.778 0.0 . . . . . . . . . . . 6352 1 352 . 1 1 31 31 LYS HB2 H 1 1.682 0.0 . . . . . . . . . . . 6352 1 353 . 1 1 31 31 LYS CG C 13 23.644 0.0 . . . . . . . . . . . 6352 1 354 . 1 1 31 31 LYS HG3 H 1 1.371 0.0 . . . . . . . . . . . 6352 1 355 . 1 1 31 31 LYS HG2 H 1 1.371 0.0 . . . . . . . . . . . 6352 1 356 . 1 1 31 31 LYS CD C 13 27.746 0.0 . . . . . . . . . . . 6352 1 357 . 1 1 31 31 LYS HD3 H 1 1.619 0.0 . . . . . . . . . . . 6352 1 358 . 1 1 31 31 LYS HD2 H 1 1.619 0.0 . . . . . . . . . . . 6352 1 359 . 1 1 31 31 LYS CE C 13 40.639 0.0 . . . . . . . . . . . 6352 1 360 . 1 1 31 31 LYS HE3 H 1 2.941 0.0 . . . . . . . . . . . 6352 1 361 . 1 1 31 31 LYS HE2 H 1 2.941 0.0 . . . . . . . . . . . 6352 1 362 . 1 1 31 31 LYS HZ1 H 1 7.514 0.0 . . . . . . . . . . . 6352 1 363 . 1 1 31 31 LYS HZ2 H 1 7.514 0.0 . . . . . . . . . . . 6352 1 364 . 1 1 31 31 LYS HZ3 H 1 7.514 0.0 . . . . . . . . . . . 6352 1 365 . 1 1 31 31 LYS C C 13 176.375 0.0 . . . . . . . . . . . 6352 1 stop_ save_