data_5183 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5183 _Entry.Title ; BetaCore, a designed water soluble four-stranded antiparallel b-sheet protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-10-18 _Entry.Accession_date 2001-10-18 _Entry.Last_release_date 2001-10-18 _Entry.Original_release_date 2001-10-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _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 . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Natalia Carulla . . . . 5183 2 Clare Woodward . . . . 5183 3 George Barany . . . . 5183 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5183 coupling_constants 2 5183 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 17 5183 '1H chemical shifts' 236 5183 'coupling constants' 17 5183 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' 5183 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5183 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22016650 _Citation.DOI . _Citation.PubMed_ID 12021452 _Citation.Full_citation . _Citation.Title ; BetaCore, a Designed Water Soluble Four-stranded Antiparallel Beta-sheet Protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 6 _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 1539 _Citation.Page_last 1551 _Citation.Year 2002 _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 Natalia Carulla . . . . 5183 1 2 Clare Woodward . . . . 5183 1 3 George Barany . . . . 5183 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5183 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10891073 _Citation.Full_citation ; Carulla, N.; Woodward, C.; Barany, G. Synthesis and Characterization of a b-Hairpin Peptide That Represents a 'Core Module' of Bovine Pancreatic Trypsin Inhibitor (BPTI). Biochemistry, 39, 7927-7937 (2000). ; _Citation.Title ; Synthesis and characterization of a beta-hairpin peptide that represents a 'core module' of bovine pancreatic trypsin inhibitor (BPTI). ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 39 _Citation.Journal_issue 27 _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 7927 _Citation.Page_last 7937 _Citation.Year 2000 _Citation.Details ; A new strategy for the design and construction of peptide fragments that can achieve defined, nativelike secondary structure is presented. The strategy is based upon the hypothesis that 'core elements' of a protein, synthesized in a single polypeptide molecule, will favor nativelike structure, and that by incorporating a cross-link, nativelike core structure will dominate the ensemble as the more extended conformations are excluded. 'Core elements' are the elements of packed secondary structure that contain the slowest exchanging backbone amide protons in the native protein. The 'core elements' in bovine pancreatic trypsin inhibitor (BPTI) are the two long strands of antiparallel beta-sheet (residues 18-24 and 29-35) and the small beta-bridge (residues 43-44). To test the design strategy, we synthesized an 'oxidized core module', which contains the antiparallel strands connected by a modified reverse turn (A27 replaced by D), a natural disulfide cross-link at the open end of the hairpin, and N- and C-termini blocking groups. A peptide with identical sequence but lacking the disulfide cross-link at the open end was used as the 'reduced core module' control. The conformational behavior of both peptides was examined using (1)H NMR spectroscopy. Chemical shift dispersion, chemical shift deviation from random coil values, sequential and long-range NOEs, and H/D amide exchange rates were compared for the two peptides. We conclude that the ensemble of oxidized and reduced core module conformations samples both nativelike 4:4 and non-native 3:5 beta-hairpin structure, and that the oxidized module samples nativelike structure for a greater fraction of the time than the reduced module. ; 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 N. Carulla N. . . . 5183 2 2 C. Woodward C. . . . 5183 2 3 G. Barany G. . . . 5183 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 5183 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11562191 _Citation.Full_citation ; Carulla, N.; Woodward, C.; Barany, G. Toward New Designed Proteins Derived from Bovine Pancreatic Trypsin Inhibitor (BPTI): Covalent Cross-Linking of Two 'Core Modules' by Oxime-Forming Ligation. Bioconjugate Chemistry, 12, 726-741 (2001). ; _Citation.Title ; Toward new designed proteins derived from bovine pancreatic trypsin inhibitor (BPTI): covalent cross-linking of two 'core modules' by oxime-forming ligation. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Bioconjug. Chem.' _Citation.Journal_name_full 'Bioconjugate chemistry' _Citation.Journal_volume 12 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1043-1802 _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 726 _Citation.Page_last 741 _Citation.Year . _Citation.Details ; A 25-residue disulfide-cross-linked peptide, termed 'oxidized core module' (OxCM), that includes essentially all of the secondary structural elements of bovine pancreatic trypsin inhibitor (BPTI) most refractory to hydrogen exchange, was shown previously to favor nativelike beta-sheet structure [Carulla, N., Woodward, C., and Barany, G. (2000) Synthesis and Characterization of a beta-Hairpin Peptide That Represents a 'Core Module' of Bovine Pancreatic Trypsin Inhibitor (BPTI). Biochemistry 39, 7927-7937]. The present work prepares to explore the hypothesis that the energies of nativelike conformations, relative to other possible conformations, could be decreased further by covalent linkage of two OxCMs. Optimized syntheses of six approximately 50-residue OxCM dimers are reported herein, featuring appropriate monomer modifications followed by oxime-forming ligation chemistry to create covalent cross-links at various positions and with differing lengths. Several side reactions were recognized through this work, and modified procedures to lessen or mitigate their occurrence were developed. Particularly noteworthy, guanidine or urea denaturants that were included as peptide-solubilizing components for some reaction mixtures were proven to form adducts with glyoxylyl moieties, thus affecting rates and outcomes. All six synthetic OxCM dimers were characterized by 1D (1)H NMR; three of them showed considerable chemical shift dispersion suggestive of self-association and mutual stabilization between the monomer units. ; 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 N. Carulla N. . . . 5183 3 2 C. Woodward C. . . . 5183 3 3 G. Barany G. . . . 5183 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_BetaCore _Assembly.Sf_category assembly _Assembly.Sf_framecode system_BetaCore _Assembly.Entry_ID 5183 _Assembly.ID 1 _Assembly.Name BetaCore _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 disulfide 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 dimer 5183 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 'core module I' 1 $CM_I . . . native . . . . . 5183 1 2 'core module II' 2 $CM_II . . . native . . . . . 5183 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 disulfide single . 1 . 1 MPT 1 1 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . . . 5183 1 2 disulfide single . 2 . 2 MPT 1 1 SG . 2 . 2 CYS 25 25 SG . . . . . . . . . . . . 5183 1 3 oxime double . 1 . 1 CLG 4 4 NM . 2 . 2 CLH 16 16 CL . . . . . . . . . . . . 5183 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1K09 . . . . . . 5183 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID BetaCore abbreviation 5183 1 BetaCore system 5183 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CM_I _Entity.Sf_category entity _Entity.Sf_framecode CM_I _Entity.Entry_ID 5183 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BetaCore _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 ; XKAXIIRYFYNAKDGLXQTF VYGGCX ; _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2008-02-11 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 . no PDB 1K09 . 'A Chain A, Solution Structure Of Betacore,A Designed Water Soluble Four-Stranded AntiparallelB-Sheet Protein' . . . . . 100.00 25 100 100 4e-04 . . . . 5183 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BetaCore abbreviation 5183 1 BetaCore common 5183 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 . MPT . 5183 1 2 . LYS . 5183 1 3 . ALA . 5183 1 4 . CLG . 5183 1 5 . ILE . 5183 1 6 . ILE . 5183 1 7 . ARG . 5183 1 8 . TYR . 5183 1 9 . PHE . 5183 1 10 . TYR . 5183 1 11 . ASN . 5183 1 12 . ALA . 5183 1 13 . LYS . 5183 1 14 . ASP . 5183 1 15 . GLY . 5183 1 16 . LEU . 5183 1 17 . ABA . 5183 1 18 . GLN . 5183 1 19 . THR . 5183 1 20 . PHE . 5183 1 21 . VAL . 5183 1 22 . TYR . 5183 1 23 . GLY . 5183 1 24 . GLY . 5183 1 25 . CYS . 5183 1 26 . NH2 . 5183 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 . MPT 1 1 5183 1 . LYS 2 2 5183 1 . ALA 3 3 5183 1 . CLG 4 4 5183 1 . ILE 5 5 5183 1 . ILE 6 6 5183 1 . ARG 7 7 5183 1 . TYR 8 8 5183 1 . PHE 9 9 5183 1 . TYR 10 10 5183 1 . ASN 11 11 5183 1 . ALA 12 12 5183 1 . LYS 13 13 5183 1 . ASP 14 14 5183 1 . GLY 15 15 5183 1 . LEU 16 16 5183 1 . ABA 17 17 5183 1 . GLN 18 18 5183 1 . THR 19 19 5183 1 . PHE 20 20 5183 1 . VAL 21 21 5183 1 . TYR 22 22 5183 1 . GLY 23 23 5183 1 . GLY 24 24 5183 1 . CYS 25 25 5183 1 . NH2 26 26 5183 1 stop_ save_ save_CM_II _Entity.Sf_category entity _Entity.Sf_framecode CM_II _Entity.Entry_ID 5183 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name BetaCore _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 ; XKARIIRYFYNAKDGXXQTF VYGGCX ; _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2007-11-12 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 . no PDB 1K09 . 'B Chain B, Solution Structure Of Betacore,A Designed Water Soluble Four-Stranded AntiparallelB-Sheet Protein' . . . . . 100.00 25 100 100 3e-04 . . . . 5183 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BetaCore abbreviation 5183 2 BetaCore common 5183 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MPT . 5183 2 2 . LYS . 5183 2 3 . ALA . 5183 2 4 . ARG . 5183 2 5 . ILE . 5183 2 6 . ILE . 5183 2 7 . ARG . 5183 2 8 . TYR . 5183 2 9 . PHE . 5183 2 10 . TYR . 5183 2 11 . ASN . 5183 2 12 . ALA . 5183 2 13 . LYS . 5183 2 14 . ASP . 5183 2 15 . GLY . 5183 2 16 . CLH . 5183 2 17 . ABA . 5183 2 18 . GLN . 5183 2 19 . THR . 5183 2 20 . PHE . 5183 2 21 . VAL . 5183 2 22 . TYR . 5183 2 23 . GLY . 5183 2 24 . GLY . 5183 2 25 . CYS . 5183 2 26 . NH2 . 5183 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MPT 1 1 5183 2 . LYS 2 2 5183 2 . ALA 3 3 5183 2 . ARG 4 4 5183 2 . ILE 5 5 5183 2 . ILE 6 6 5183 2 . ARG 7 7 5183 2 . TYR 8 8 5183 2 . PHE 9 9 5183 2 . TYR 10 10 5183 2 . ASN 11 11 5183 2 . ALA 12 12 5183 2 . LYS 13 13 5183 2 . ASP 14 14 5183 2 . GLY 15 15 5183 2 . CLH 16 16 5183 2 . ABA 17 17 5183 2 . GLN 18 18 5183 2 . THR 19 19 5183 2 . PHE 20 20 5183 2 . VAL 21 21 5183 2 . TYR 22 22 5183 2 . GLY 23 23 5183 2 . GLY 24 24 5183 2 . CYS 25 25 5183 2 . NH2 26 26 5183 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5183 _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 $CM_I . 9913 organism . 'Bos taurus' Bull . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . 5183 1 2 2 $CM_II . 9913 organism . 'Bos taurus' Bull . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . 5183 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 5183 _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 $CM_I . 'chemical synthesis' . . . . . . . . . . . . . . . . 5183 1 2 2 $CM_II . 'chemical synthesis' . . . . . . . . . . . . . . . . 5183 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CLG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CLG _Chem_comp.Entry_ID 5183 _Chem_comp.ID CLG _Chem_comp.Provenance . _Chem_comp.Name '2-AMINO-6-[2-(2-AMINOOXY-ACETYLAMINO)-ACETYLAMINO]-HEXANOIC ACID' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code CLG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-10-05 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code CLG _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 LYS _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 'C10 H20 N4 O5' _Chem_comp.Formula_weight 276.290 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 13:23:42 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 C(CCNC(=O)CNC(=O)CON)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 5183 CLG C(CCNC(=O)CNC(=O)CON)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5183 CLG InChI=1S/C10H20N4O5/c11-7(10(17)18)3-1-2-4-13-8(15)5-14-9(16)6-19-12/h7H,1-6,11-12H2,(H,13,15)(H,14,16)(H,17,18)/t7-/m0/s1 InChI InChI 1.03 5183 CLG NOCC(=O)NCC(=O)NCCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 5183 CLG NOCC(=O)NCC(=O)NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 5183 CLG O=C(NCCCCC(C(=O)O)N)CNC(=O)CON SMILES ACDLabs 10.04 5183 CLG SXRKCWXXAJCBMM-ZETCQYMHSA-N InChIKey InChI 1.03 5183 CLG 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-6-[2-(2-aminooxyethanoylamino)ethanoylamino]hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5183 CLG N~6~-{N-[(aminooxy)acetyl]glycyl}-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 5183 CLG 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 . . . . -14.129 . -5.772 . -7.691 . 0.173 -1.962 -2.663 1 . 5183 CLG CA . CA . . C . . S 0 . . . . no no . . . . -12.984 . -5.528 . -6.768 . 0.002 -0.532 -2.659 2 . 5183 CLG CB . CB . . C . . N 0 . . . . no no . . . . -13.572 . -4.721 . -5.611 . 1.046 0.179 -1.797 3 . 5183 CLG CG . CG . . C . . N 0 . . . . no no . . . . -12.440 . -4.153 . -4.754 . 0.995 -0.176 -0.305 4 . 5183 CLG CD . CD . . C . . N 0 . . . . no no . . . . -13.014 . -3.616 . -3.440 . 2.018 0.595 0.536 5 . 5183 CLG CE . CE . . C . . N 0 . . . . no no . . . . -12.748 . -4.621 . -2.317 . 2.002 0.192 2.012 6 . 5183 CLG NZ . NZ . . N . . N 0 . . . . no no . . . . -13.817 . -4.364 . -1.312 . 0.714 0.466 2.637 7 . 5183 CLG CH . CH . . C . . N 0 . . . . no no . . . . -13.710 . -4.850 . -0.106 . 0.420 1.668 3.252 8 . 5183 CLG OI . OI . . O . . N 0 . . . . no no . . . . -12.747 . -5.514 . 0.224 . 1.180 2.628 3.347 9 . 5183 CLG CI . CI . . C . . N 0 . . . . no no . . . . -14.842 . -4.551 . 0.880 . -0.983 1.663 3.803 10 . 5183 CLG NJ . NJ . . N . . N 0 . . . . no no . . . . -14.362 . -3.587 . 1.912 . -1.265 2.955 4.446 11 . 5183 CLG CK . CK . . C . . N 0 . . . . no no . . . . -15.095 . -3.341 . 2.964 . -1.803 4.012 3.757 12 . 5183 CLG OL . OL . . O . . N 0 . . . . no no . . . . -16.169 . -3.885 . 3.126 . -2.109 4.029 2.568 13 . 5183 CLG C . C . . C . . N 0 . . . . no no . . . . -12.422 . -6.862 . -6.266 . 0.119 -0.080 -4.101 14 . 5183 CLG O . O . . O . . N 0 . . . . no no . . . . -13.014 . -7.520 . -5.434 . 0.869 -0.568 -4.936 15 . 5183 CLG CL . CL . . C . . N 0 . . . . no no . . . . -14.547 . -2.343 . 3.987 . -1.985 5.209 4.666 16 . 5183 CLG OM . OM . . O . . N 0 . . . . no no . . . . -15.474 . -2.206 . 5.054 . -2.552 6.291 3.958 17 . 5183 CLG NM . NM . . N . . N 0 . . . . no no . . . . -14.986 . -1.283 . 6.017 . -2.699 7.404 4.888 18 . 5183 CLG OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . -0.682 0.986 -4.365 19 . 5183 CLG H . H . . H . . N 0 . . . . no no . . . . -14.193 . -5.021 . -8.348 . -0.563 -2.542 -3.031 20 . 5183 CLG H2 . H2 . . H . . N 0 . . . . no yes . . . . -14.977 . -5.827 . -7.164 . 0.920 -2.367 -2.123 21 . 5183 CLG HA . HA . . H . . N 0 . . . . no no . . . . -12.156 . -4.995 . -7.258 . -1.019 -0.347 -2.310 22 . 5183 CLG HB2 . HB2 . . H . . N 0 . . . . no no . . . . -14.205 . -5.376 . -4.993 . 2.051 -0.061 -2.170 23 . 5183 CLG HB3 . HB3 . . H . . N 0 . . . . no no . . . . -14.177 . -3.895 . -6.012 . 0.935 1.266 -1.908 24 . 5183 CLG HG2 . HG2 . . H . . N 0 . . . . no no . . . . -11.943 . -3.336 . -5.298 . 1.191 -1.251 -0.208 25 . 5183 CLG HG3 . HG3 . . H . . N 0 . . . . no no . . . . -11.710 . -4.947 . -4.538 . -0.017 -0.007 0.080 26 . 5183 CLG HD2 . HD2 . . H . . N 0 . . . . no no . . . . -14.098 . -3.466 . -3.548 . 1.839 1.673 0.454 27 . 5183 CLG HD3 . HD3 . . H . . N 0 . . . . no no . . . . -12.534 . -2.657 . -3.195 . 3.024 0.409 0.139 28 . 5183 CLG HE2 . HE2 . . H . . N 0 . . . . no no . . . . -11.742 . -4.503 . -1.888 . 2.232 -0.874 2.113 29 . 5183 CLG HE3 . HE3 . . H . . N 0 . . . . no no . . . . -12.799 . -5.654 . -2.692 . 2.782 0.747 2.545 30 . 5183 CLG HZ . HZ . . H . . N 0 . . . . no no . . . . -14.617 . -3.819 . -1.562 . 0.005 -0.254 2.621 31 . 5183 CLG HI1 . HI1 . . H . . N 0 . . . . no no . . . . -15.158 . -5.484 . 1.369 . -1.697 1.502 2.990 32 . 5183 CLG HI2 . HI2 . . H . . N 0 . . . . no no . . . . -15.694 . -4.114 . 0.338 . -1.088 0.863 4.542 33 . 5183 CLG HNJ . HNJ . . H . . N 0 . . . . no no . . . . -13.480 . -3.130 . 1.798 . -1.057 3.066 5.422 34 . 5183 CLG HL1 . HL1 . . H . . N 0 . . . . no no . . . . -14.395 . -1.367 . 3.504 . -2.659 4.940 5.486 35 . 5183 CLG HL2 . HL2 . . H . . N 0 . . . . no no . . . . -13.587 . -2.709 . 4.379 . -1.021 5.516 5.083 36 . 5183 CLG HNM1 . HNM1 . . H . . N 0 . . . . no no . . . . -15.532 . -0.446 . 5.983 . -3.691 7.613 4.777 37 . 5183 CLG HNM2 . HNM2 . . H . . N 0 . . . . no no . . . . -14.030 . -1.066 . 5.817 . -2.191 8.134 4.392 38 . 5183 CLG HXT . HXT . . H . . N 0 . . . . no yes . . . . 0.349 . -0.827 . 0.311 . -0.618 1.342 -5.277 39 . 5183 CLG 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 . 5183 CLG 2 . SING N H no N 2 . 5183 CLG 3 . SING N H2 no N 3 . 5183 CLG 4 . SING CA CB no N 4 . 5183 CLG 5 . SING CA C no N 5 . 5183 CLG 6 . SING CA HA no N 6 . 5183 CLG 7 . SING CB CG no N 7 . 5183 CLG 8 . SING CB HB2 no N 8 . 5183 CLG 9 . SING CB HB3 no N 9 . 5183 CLG 10 . SING CG CD no N 10 . 5183 CLG 11 . SING CG HG2 no N 11 . 5183 CLG 12 . SING CG HG3 no N 12 . 5183 CLG 13 . SING CD CE no N 13 . 5183 CLG 14 . SING CD HD2 no N 14 . 5183 CLG 15 . SING CD HD3 no N 15 . 5183 CLG 16 . SING CE NZ no N 16 . 5183 CLG 17 . SING CE HE2 no N 17 . 5183 CLG 18 . SING CE HE3 no N 18 . 5183 CLG 19 . SING NZ CH no N 19 . 5183 CLG 20 . SING NZ HZ no N 20 . 5183 CLG 21 . DOUB CH OI no N 21 . 5183 CLG 22 . SING CH CI no N 22 . 5183 CLG 23 . SING CI NJ no N 23 . 5183 CLG 24 . SING CI HI1 no N 24 . 5183 CLG 25 . SING CI HI2 no N 25 . 5183 CLG 26 . SING NJ CK no N 26 . 5183 CLG 27 . SING NJ HNJ no N 27 . 5183 CLG 28 . DOUB CK OL no N 28 . 5183 CLG 29 . SING CK CL no N 29 . 5183 CLG 30 . DOUB C O no N 30 . 5183 CLG 31 . SING C OXT no N 31 . 5183 CLG 32 . SING CL OM no N 32 . 5183 CLG 33 . SING CL HL1 no N 33 . 5183 CLG 34 . SING CL HL2 no N 34 . 5183 CLG 35 . SING OM NM no N 35 . 5183 CLG 36 . SING NM HNM1 no N 36 . 5183 CLG 37 . SING NM HNM2 no N 37 . 5183 CLG 38 . SING OXT HXT no N 38 . 5183 CLG stop_ save_ save_chem_comp_CLH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CLH _Chem_comp.Entry_ID 5183 _Chem_comp.ID CLH _Chem_comp.Provenance PDB _Chem_comp.Name '2-AMINO-6-[2-(2-OXO-ACETYLAMINO)-ACETYLAMINO]-HEXANOIC ACID' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code CLH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-10-05 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code CLH _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 LYS _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 'C10 H17 N3 O5' _Chem_comp.Formula_weight 259.259 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 13:26:03 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(CCNC(=O)CNC(=O)C=O)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 5183 CLH C(CCNC(=O)CNC(=O)C=O)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5183 CLH InChI=1S/C10H17N3O5/c11-7(10(17)18)3-1-2-4-12-8(15)5-13-9(16)6-14/h6-7H,1-5,11H2,(H,12,15)(H,13,16)(H,17,18)/t7-/m0/s1 InChI InChI 1.03 5183 CLH JGTOTYLLHQQHPV-ZETCQYMHSA-N InChIKey InChI 1.03 5183 CLH N[C@@H](CCCCNC(=O)CNC(=O)C=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 5183 CLH N[CH](CCCCNC(=O)CNC(=O)C=O)C(O)=O SMILES CACTVS 3.341 5183 CLH O=CC(=O)NCC(=O)NCCCCC(N)C(=O)O SMILES ACDLabs 10.04 5183 CLH 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-6-[2-(oxaldehydoylamino)ethanoylamino]hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5183 CLH N~6~-[N-(oxoacetyl)glycyl]-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 5183 CLH 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 . . . . -11.251 . 2.935 . 12.604 . 0.289 -2.023 -2.679 1 . 5183 CLH CA . CA . . C . . S 0 . . . . no no . . . . -12.341 . 3.262 . 11.641 . 0.069 -0.599 -2.676 2 . 5183 CLH CB . CB . . C . . N 0 . . . . no no . . . . -12.540 . 4.773 . 11.764 . 1.082 0.147 -1.805 3 . 5183 CLH CG . CG . . C . . N 0 . . . . no no . . . . -13.889 . 5.059 . 12.424 . 1.029 -0.210 -0.314 4 . 5183 CLH CD . CD . . C . . N 0 . . . . no no . . . . -14.977 . 5.133 . 11.351 . 2.018 0.595 0.536 5 . 5183 CLH CE . CE . . C . . N 0 . . . . no no . . . . -16.187 . 4.306 . 11.791 . 2.002 0.192 2.012 6 . 5183 CLH NZ . NZ . . N . . N 0 . . . . no no . . . . -15.821 . 2.896 . 11.484 . 0.700 0.423 2.626 7 . 5183 CLH CH . CH . . C . . N 0 . . . . no no . . . . -16.169 . 2.365 . 10.345 . 0.361 1.615 3.237 8 . 5183 CLH OI . OI . . O . . N 0 . . . . no no . . . . -16.793 . 3.000 . 9.518 . 1.088 2.599 3.339 9 . 5183 CLH CI . CI . . C . . N 0 . . . . no no . . . . -15.763 . 0.912 . 10.088 . -1.046 1.563 3.775 10 . 5183 CLH NJ . NJ . . N . . N 0 . . . . no no . . . . -15.861 . 0.617 . 8.631 . -1.377 2.845 4.415 11 . 5183 CLH CK . CK . . C . . N 0 . . . . no no . . . . -15.692 . -0.602 . 8.200 . -1.939 3.874 3.722 12 . 5183 CLH OL . OL . . O . . N 0 . . . . no no . . . . -15.453 . -1.559 . 8.909 . -2.257 3.949 2.547 13 . 5183 CLH C . C . . C . . N 0 . . . . no no . . . . -11.917 . 2.890 . 10.218 . 0.184 -0.144 -4.118 14 . 5183 CLH O . O . . O . . N 0 . . . . no no . . . . -11.624 . 3.744 . 9.407 . 0.958 -0.607 -4.946 15 . 5183 CLH CL . CL . . C . . N 0 . . . . no no . . . . -15.817 . -0.687 . 6.828 . -2.171 5.066 4.599 16 . 5183 CLH OM . OM . . O . . N 0 . . . . no no . . . . . . . . . . -1.627 6.123 4.331 17 . 5183 CLH OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . -0.649 0.895 -4.389 18 . 5183 CLH H . H . . H . . N 0 . . . . no no . . . . -11.185 . 3.659 . 13.291 . -0.424 -2.627 -3.053 19 . 5183 CLH H2 . H2 . . H . . N 0 . . . . no yes . . . . -10.383 . 2.862 . 12.113 . 1.044 -2.402 -2.131 20 . 5183 CLH HA . HA . . H . . N 0 . . . . no no . . . . -13.267 . 2.708 . 11.855 . -0.960 -0.449 -2.337 21 . 5183 CLH HB2 . HB2 . . H . . N 0 . . . . no no . . . . -12.519 . 5.228 . 10.763 . 2.097 -0.060 -2.169 22 . 5183 CLH HB3 . HB3 . . H . . N 0 . . . . no no . . . . -11.734 . 5.200 . 12.379 . 0.936 1.229 -1.918 23 . 5183 CLH HG2 . HG2 . . H . . N 0 . . . . no no . . . . -13.838 . 6.018 . 12.961 . 1.260 -1.278 -0.214 24 . 5183 CLH HG3 . HG3 . . H . . N 0 . . . . no no . . . . -14.128 . 4.253 . 13.133 . 0.008 -0.075 0.061 25 . 5183 CLH HD2 . HD2 . . H . . N 0 . . . . no no . . . . -14.585 . 4.733 . 10.404 . 1.804 1.666 0.452 26 . 5183 CLH HD3 . HD3 . . H . . N 0 . . . . no no . . . . -15.281 . 6.181 . 11.210 . 3.033 0.443 0.148 27 . 5183 CLH HE2 . HE2 . . H . . N 0 . . . . no no . . . . -17.107 . 4.615 . 11.273 . 2.266 -0.866 2.115 28 . 5183 CLH HE3 . HE3 . . H . . N 0 . . . . no no . . . . -16.385 . 4.437 . 12.865 . 2.759 0.773 2.551 29 . 5183 CLH HZ . HZ . . H . . N 0 . . . . no no . . . . -15.308 . 2.356 . 12.151 . 0.016 -0.320 2.603 30 . 5183 CLH HI1 . HI1 . . H . . N 0 . . . . no no . . . . -16.435 . 0.241 . 10.643 . -1.747 1.378 2.956 31 . 5183 CLH HI2 . HI2 . . H . . N 0 . . . . no no . . . . -14.727 . 0.756 . 10.424 . -1.132 0.760 4.513 32 . 5183 CLH HNJ . HNJ . . H . . N 0 . . . . no no . . . . -16.056 . 1.354 . 7.984 . -1.182 2.965 5.393 33 . 5183 CLH HL . HL . . H . . N 0 . . . . no no . . . . -16.742 . -0.780 . 6.279 . -2.825 4.897 5.469 34 . 5183 CLH HXT . HXT . . H . . N 0 . . . . no yes . . . . 0.263 . -0.231 . -0.883 . -0.589 1.253 -5.301 35 . 5183 CLH 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 . 5183 CLH 2 . SING N H no N 2 . 5183 CLH 3 . SING N H2 no N 3 . 5183 CLH 4 . SING CA CB no N 4 . 5183 CLH 5 . SING CA C no N 5 . 5183 CLH 6 . SING CA HA no N 6 . 5183 CLH 7 . SING CB CG no N 7 . 5183 CLH 8 . SING CB HB2 no N 8 . 5183 CLH 9 . SING CB HB3 no N 9 . 5183 CLH 10 . SING CG CD no N 10 . 5183 CLH 11 . SING CG HG2 no N 11 . 5183 CLH 12 . SING CG HG3 no N 12 . 5183 CLH 13 . SING CD CE no N 13 . 5183 CLH 14 . SING CD HD2 no N 14 . 5183 CLH 15 . SING CD HD3 no N 15 . 5183 CLH 16 . SING CE NZ no N 16 . 5183 CLH 17 . SING CE HE2 no N 17 . 5183 CLH 18 . SING CE HE3 no N 18 . 5183 CLH 19 . SING NZ CH no N 19 . 5183 CLH 20 . SING NZ HZ no N 20 . 5183 CLH 21 . DOUB CH OI no N 21 . 5183 CLH 22 . SING CH CI no N 22 . 5183 CLH 23 . SING CI NJ no N 23 . 5183 CLH 24 . SING CI HI1 no N 24 . 5183 CLH 25 . SING CI HI2 no N 25 . 5183 CLH 26 . SING NJ CK no N 26 . 5183 CLH 27 . SING NJ HNJ no N 27 . 5183 CLH 28 . DOUB CK OL no N 28 . 5183 CLH 29 . SING CK CL no N 29 . 5183 CLH 30 . DOUB C O no N 30 . 5183 CLH 31 . SING C OXT no N 31 . 5183 CLH 32 . DOUB CL OM no N 32 . 5183 CLH 33 . SING CL HL no N 33 . 5183 CLH 34 . SING OXT HXT no N 34 . 5183 CLH stop_ save_ save_chem_comp_MPT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MPT _Chem_comp.Entry_ID 5183 _Chem_comp.ID MPT _Chem_comp.Provenance PDB _Chem_comp.Name 'BETA-MERCAPTOPROPIONIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MPT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-01-26 _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 MPT _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 H6 O2 S' _Chem_comp.Formula_weight 106.144 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1XY1 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 13:27:34 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(CS)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 5183 MPT C(CS)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5183 MPT DKIDEFUBRARXTE-UHFFFAOYSA-N InChIKey InChI 1.03 5183 MPT InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5) InChI InChI 1.03 5183 MPT O=C(O)CCS SMILES ACDLabs 10.04 5183 MPT OC(=O)CCS SMILES CACTVS 3.341 5183 MPT OC(=O)CCS SMILES_CANONICAL CACTVS 3.341 5183 MPT 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 '3-sulfanylpropanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 5183 MPT '3-sulfanylpropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5183 MPT 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 CA . CA . . C . . N 0 . . . . no no . . . . 19.392 . 5.714 . 9.147 . -0.594 0.000 0.196 1 . 5183 MPT C . C . . C . . N 0 . . . . no no . . . . 18.131 . 5.091 . 8.587 . -0.003 0.000 1.582 2 . 5183 MPT O . O . . O . . N 0 . . . . no no . . . . 17.488 . 4.191 . 9.060 . 1.196 0.000 1.726 3 . 5183 MPT CB . CB . . C . . N 0 . . . . no no . . . . 20.530 . 4.821 . 9.169 . 0.531 0.000 -0.839 4 . 5183 MPT SG . SG . . S . . N 0 . . . . no no . . . . 22.103 . 5.593 . 8.460 . -0.180 0.000 -2.507 5 . 5183 MPT OXT . OXT . . O . . N 0 . . . . no no . . . . . . . . . . -0.808 0.000 2.655 6 . 5183 MPT HA1 . HA1 . . H . . N 0 . . . . no no . . . . 19.191 . 6.034 . 10.159 . -1.210 -0.890 0.063 7 . 5183 MPT HA2 . HA2 . . H . . N 0 . . . . no no . . . . 19.644 . 6.572 . 8.541 . -1.210 0.890 0.063 8 . 5183 MPT HB1 . HB1 . . H . . N 0 . . . . no no . . . . 21.313 . 5.364 . 9.677 . 1.146 0.890 -0.707 9 . 5183 MPT HB2 . HB2 . . H . . N 0 . . . . no no . . . . 20.225 . 3.980 . 9.775 . 1.146 -0.890 -0.707 10 . 5183 MPT HG . HG . . H . . N 0 . . . . no no . . . . 21.961 . 5.770 . 7.180 . 0.945 0.000 -3.242 11 . 5183 MPT HXT . HXT . . H . . N 0 . . . . no no . . . . . . . . . . -0.429 0.000 3.545 12 . 5183 MPT 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 CA C no N 1 . 5183 MPT 2 . SING CA CB no N 2 . 5183 MPT 3 . SING CA HA1 no N 3 . 5183 MPT 4 . SING CA HA2 no N 4 . 5183 MPT 5 . DOUB C O no N 5 . 5183 MPT 6 . SING C OXT no N 6 . 5183 MPT 7 . SING CB SG no N 7 . 5183 MPT 8 . SING CB HB1 no N 8 . 5183 MPT 9 . SING CB HB2 no N 9 . 5183 MPT 10 . SING SG HG no N 10 . 5183 MPT 11 . SING OXT HXT no N 11 . 5183 MPT stop_ save_ save_chem_comp_ABA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ABA _Chem_comp.Entry_ID 5183 _Chem_comp.ID ABA _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code ABA _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 AA3 _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ABA _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 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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 13:28:44 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 CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 5183 ABA CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5183 ABA CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 5183 ABA CC[CH](N)C(O)=O SMILES CACTVS 3.341 5183 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 5183 ABA O=C(O)C(N)CC SMILES ACDLabs 10.04 5183 ABA QWCKQJZIFLGMSD-VKHMYHEASA-N InChIKey InChI 1.03 5183 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 10.04 5183 ABA '(2S)-2-aminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5183 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 0 . . . . no no . . . . 8.872 . 35.101 . 18.829 . -0.644 1.545 0.393 1 . 5183 ABA CA . CA . . C . . S 0 . . . . no no . . . . 10.112 . 35.739 . 19.276 . -0.299 0.117 0.432 2 . 5183 ABA C . C . . C . . N 0 . . . . no no . . . . 10.743 . 36.533 . 18.128 . 1.141 -0.063 0.030 3 . 5183 ABA O . O . . O . . N 0 . . . . no no . . . . 11.507 . 35.962 . 17.351 . 1.707 0.803 -0.595 4 . 5183 ABA CB . CB . . C . . N 0 . . . . no no . . . . 11.098 . 34.657 . 19.740 . -1.200 -0.651 -0.537 5 . 5183 ABA CG . CG . . C . . N 0 . . . . no no . . . . 10.518 . 33.684 . 20.758 . -2.651 -0.572 -0.057 6 . 5183 ABA OXT . OXT . . O . . N 0 . . . . no yes . . . . 10.475 . 37.838 . 18.044 . 1.796 -1.186 0.364 7 . 5183 ABA H . H . . H . . N 0 . . . . no no . . . . 8.270 . 34.956 . 19.614 . -0.517 1.922 -0.535 8 . 5183 ABA HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 8.415 . 35.691 . 18.163 . -1.586 1.699 0.720 9 . 5183 ABA HA . HA . . H . . N 0 . . . . no no . . . . 9.884 . 36.424 . 20.105 . -0.445 -0.263 1.443 10 . 5183 ABA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.408 . 34.079 . 18.857 . -1.122 -0.213 -1.531 11 . 5183 ABA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 11.934 . 35.175 . 20.233 . -0.887 -1.695 -0.574 12 . 5183 ABA HG1 . HG1 . . H . . N 0 . . . . no no . . . . 10.378 . 32.700 . 20.287 . -2.729 -1.010 0.938 13 . 5183 ABA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 11.209 . 33.588 . 21.609 . -2.964 0.472 -0.020 14 . 5183 ABA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 9.548 . 34.061 . 21.114 . -3.292 -1.119 -0.747 15 . 5183 ABA HXT . HXT . . H . . N 0 . . . . no yes . . . . 10.956 . 38.214 . 17.317 . 2.719 -1.256 0.084 16 . 5183 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 . 5183 ABA 2 . SING N H no N 2 . 5183 ABA 3 . SING N HN2 no N 3 . 5183 ABA 4 . SING CA C no N 4 . 5183 ABA 5 . SING CA CB no N 5 . 5183 ABA 6 . SING CA HA no N 6 . 5183 ABA 7 . DOUB C O no N 7 . 5183 ABA 8 . SING C OXT no N 8 . 5183 ABA 9 . SING CB CG no N 9 . 5183 ABA 10 . SING CB HB3 no N 10 . 5183 ABA 11 . SING CB HB2 no N 11 . 5183 ABA 12 . SING CG HG1 no N 12 . 5183 ABA 13 . SING CG HG3 no N 13 . 5183 ABA 14 . SING CG HG2 no N 14 . 5183 ABA 15 . SING OXT HXT no N 15 . 5183 ABA stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 5183 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 10:41:13 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=1/H3N/h1H3 InChI InChI 1.02b 5183 NH2 N SMILES ACDLabs 10.04 5183 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 5183 NH2 [NH2] SMILES CACTVS 3.341 5183 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 5183 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 5183 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5183 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 5183 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5183 NH2 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 . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 5183 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 5183 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 5183 NH2 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 HN1 no N 1 . 5183 NH2 2 . SING N HN2 no N 2 . 5183 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5183 _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 BetaCore '[38% selectively 15N]' . . 1 $CM_I . . 0.4 . . mM . . . . 5183 1 2 BetaCore '[38% selectively 15N]' . . 2 $CM_II . . 0.4 . . mM . . . . 5183 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 5183 _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 3 0.2 n/a 5183 1 temperature 288 1 K 5183 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5183 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID . 5183 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 5183 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID . 5183 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5183 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5183 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5183 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian Inova . 600 . . . 5183 1 2 NMR_spectrometer_2 Varian Inova . 800 . . . 5183 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 5183 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5183 1 2 '1H-1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5183 1 3 '15N-1H HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5183 1 4 '15N-1H HSQC-TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5183 1 5 '15N-1H HSQC-NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5183 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 5183 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5183 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 5183 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_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 5183 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H-1H NOESY' 1 $sample_1 . 5183 1 2 '1H-1H TOCSY' 1 $sample_1 . 5183 1 3 '15N-1H HSQC' 1 $sample_1 . 5183 1 4 '15N-1H HSQC-TOCSY' 1 $sample_1 . 5183 1 5 '15N-1H HSQC-NOESY' 1 $sample_1 . 5183 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 2 2 LYS H H 1 8.44 0.02 . 1 . . . . . . . . . 5183 1 2 . 1 1 2 2 LYS HA H 1 4.19 0.02 . 1 . . . . . . . . . 5183 1 3 . 1 1 2 2 LYS HB2 H 1 1.87 0.02 . 2 . . . . . . . . . 5183 1 4 . 1 1 2 2 LYS HB3 H 1 1.79 0.02 . 2 . . . . . . . . . 5183 1 5 . 1 1 2 2 LYS HG2 H 1 1.49 0.02 . 1 . . . . . . . . . 5183 1 6 . 1 1 2 2 LYS HG3 H 1 1.49 0.02 . 1 . . . . . . . . . 5183 1 7 . 1 1 2 2 LYS HD2 H 1 1.69 0.02 . 1 . . . . . . . . . 5183 1 8 . 1 1 2 2 LYS HD3 H 1 1.69 0.02 . 1 . . . . . . . . . 5183 1 9 . 1 1 2 2 LYS HE2 H 1 2.99 0.02 . 1 . . . . . . . . . 5183 1 10 . 1 1 2 2 LYS HE3 H 1 2.99 0.02 . 1 . . . . . . . . . 5183 1 11 . 1 1 3 3 ALA H H 1 8.00 0.02 . 1 . . . . . . . . . 5183 1 12 . 1 1 3 3 ALA HA H 1 4.34 0.02 . 1 . . . . . . . . . 5183 1 13 . 1 1 3 3 ALA HB1 H 1 1.39 0.02 . 1 . . . . . . . . . 5183 1 14 . 1 1 3 3 ALA HB2 H 1 1.39 0.02 . 1 . . . . . . . . . 5183 1 15 . 1 1 3 3 ALA HB3 H 1 1.39 0.02 . 1 . . . . . . . . . 5183 1 16 . 1 1 3 3 ALA N N 15 122.01 0.02 . 1 . . . . . . . . . 5183 1 17 . 1 1 4 4 CLG H H 1 7.76 0.02 . 1 . . . . . . . . . 5183 1 18 . 1 1 4 4 CLG HA H 1 4.68 0.02 . 1 . . . . . . . . . 5183 1 19 . 1 1 4 4 CLG HB2 H 1 2.07 0.02 . 2 . . . . . . . . . 5183 1 20 . 1 1 4 4 CLG HB3 H 1 1.95 0.02 . 2 . . . . . . . . . 5183 1 21 . 1 1 4 4 CLG HG2 H 1 1.47 0.02 . 1 . . . . . . . . . 5183 1 22 . 1 1 4 4 CLG HG3 H 1 1.47 0.02 . 1 . . . . . . . . . 5183 1 23 . 1 1 4 4 CLG HD2 H 1 1.67 0.02 . 1 . . . . . . . . . 5183 1 24 . 1 1 4 4 CLG HD3 H 1 1.67 0.02 . 1 . . . . . . . . . 5183 1 25 . 1 1 4 4 CLG HE2 H 1 2.30 0.02 . 2 . . . . . . . . . 5183 1 26 . 1 1 4 4 CLG HE3 H 1 2.21 0.02 . 2 . . . . . . . . . 5183 1 27 . 1 1 5 5 ILE H H 1 8.68 0.02 . 1 . . . . . . . . . 5183 1 28 . 1 1 5 5 ILE HA H 1 4.38 0.02 . 1 . . . . . . . . . 5183 1 29 . 1 1 5 5 ILE HB H 1 1.63 0.02 . 1 . . . . . . . . . 5183 1 30 . 1 1 5 5 ILE HD11 H 1 0.548 0.02 . 1 . . . . . . . . . 5183 1 31 . 1 1 5 5 ILE HD12 H 1 0.548 0.02 . 1 . . . . . . . . . 5183 1 32 . 1 1 5 5 ILE HD13 H 1 0.548 0.02 . 1 . . . . . . . . . 5183 1 33 . 1 1 7 7 ARG H H 1 9.34 0.02 . 1 . . . . . . . . . 5183 1 34 . 1 1 7 7 ARG HA H 1 4.75 0.02 . 1 . . . . . . . . . 5183 1 35 . 1 1 8 8 TYR H H 1 8.13 0.02 . 1 . . . . . . . . . 5183 1 36 . 1 1 8 8 TYR HA H 1 5.93 0.02 . 1 . . . . . . . . . 5183 1 37 . 1 1 8 8 TYR HB2 H 1 3.13 0.02 . 2 . . . . . . . . . 5183 1 38 . 1 1 8 8 TYR HB3 H 1 2.85 0.02 . 2 . . . . . . . . . 5183 1 39 . 1 1 8 8 TYR HD1 H 1 6.97 0.02 . 1 . . . . . . . . . 5183 1 40 . 1 1 8 8 TYR HD2 H 1 6.97 0.02 . 1 . . . . . . . . . 5183 1 41 . 1 1 8 8 TYR HE1 H 1 6.75 0.02 . 1 . . . . . . . . . 5183 1 42 . 1 1 8 8 TYR HE2 H 1 6.75 0.02 . 1 . . . . . . . . . 5183 1 43 . 1 1 9 9 PHE H H 1 9.28 0.02 . 1 . . . . . . . . . 5183 1 44 . 1 1 9 9 PHE HA H 1 4.93 0.02 . 1 . . . . . . . . . 5183 1 45 . 1 1 9 9 PHE HB2 H 1 3.30 0.02 . 2 . . . . . . . . . 5183 1 46 . 1 1 9 9 PHE HB3 H 1 3.04 0.02 . 2 . . . . . . . . . 5183 1 47 . 1 1 9 9 PHE HD1 H 1 7.27 0.02 . 1 . . . . . . . . . 5183 1 48 . 1 1 9 9 PHE HD2 H 1 7.27 0.02 . 1 . . . . . . . . . 5183 1 49 . 1 1 9 9 PHE HE1 H 1 7.22 0.02 . 1 . . . . . . . . . 5183 1 50 . 1 1 9 9 PHE HE2 H 1 7.22 0.02 . 1 . . . . . . . . . 5183 1 51 . 1 1 9 9 PHE N N 15 118.41 0.02 . 1 . . . . . . . . . 5183 1 52 . 1 1 10 10 TYR H H 1 8.91 0.02 . 1 . . . . . . . . . 5183 1 53 . 1 1 10 10 TYR HA H 1 5.11 0.02 . 1 . . . . . . . . . 5183 1 54 . 1 1 10 10 TYR HB2 H 1 2.30 0.02 . 2 . . . . . . . . . 5183 1 55 . 1 1 10 10 TYR HB3 H 1 2.06 0.02 . 2 . . . . . . . . . 5183 1 56 . 1 1 10 10 TYR HD1 H 1 6.59 0.02 . 1 . . . . . . . . . 5183 1 57 . 1 1 10 10 TYR HD2 H 1 6.59 0.02 . 1 . . . . . . . . . 5183 1 58 . 1 1 10 10 TYR HE1 H 1 6.42 0.02 . 1 . . . . . . . . . 5183 1 59 . 1 1 10 10 TYR HE2 H 1 6.42 0.02 . 1 . . . . . . . . . 5183 1 60 . 1 1 11 11 ASN H H 1 8.09 0.02 . 1 . . . . . . . . . 5183 1 61 . 1 1 11 11 ASN HA H 1 4.65 0.02 . 1 . . . . . . . . . 5183 1 62 . 1 1 11 11 ASN HB2 H 1 3.02 0.02 . 2 . . . . . . . . . 5183 1 63 . 1 1 11 11 ASN HB3 H 1 2.66 0.02 . 2 . . . . . . . . . 5183 1 64 . 1 1 12 12 ALA H H 1 8.5 0.02 . 1 . . . . . . . . . 5183 1 65 . 1 1 12 12 ALA HA H 1 3.76 0.02 . 1 . . . . . . . . . 5183 1 66 . 1 1 12 12 ALA HB1 H 1 1.53 0.02 . 1 . . . . . . . . . 5183 1 67 . 1 1 12 12 ALA HB2 H 1 1.53 0.02 . 1 . . . . . . . . . 5183 1 68 . 1 1 12 12 ALA HB3 H 1 1.53 0.02 . 1 . . . . . . . . . 5183 1 69 . 1 1 12 12 ALA N N 15 126.68 0.02 . 1 . . . . . . . . . 5183 1 70 . 1 1 13 13 LYS H H 1 8.14 0.02 . 1 . . . . . . . . . 5183 1 71 . 1 1 13 13 LYS HA H 1 4.05 0.02 . 1 . . . . . . . . . 5183 1 72 . 1 1 14 14 ASP H H 1 7.27 0.02 . 1 . . . . . . . . . 5183 1 73 . 1 1 14 14 ASP HA H 1 4.71 0.02 . 1 . . . . . . . . . 5183 1 74 . 1 1 14 14 ASP HB2 H 1 2.68 0.02 . 2 . . . . . . . . . 5183 1 75 . 1 1 14 14 ASP HB3 H 1 2.35 0.02 . 2 . . . . . . . . . 5183 1 76 . 1 1 15 15 GLY H H 1 7.86 0.02 . 1 . . . . . . . . . 5183 1 77 . 1 1 15 15 GLY HA2 H 1 3.50 0.02 . 2 . . . . . . . . . 5183 1 78 . 1 1 15 15 GLY HA3 H 1 3.27 0.02 . 2 . . . . . . . . . 5183 1 79 . 1 1 15 15 GLY N N 15 110.53 0.02 . 1 . . . . . . . . . 5183 1 80 . 1 1 16 16 LEU H H 1 6.96 0.02 . 1 . . . . . . . . . 5183 1 81 . 1 1 16 16 LEU HA H 1 5.15 0.02 . 1 . . . . . . . . . 5183 1 82 . 1 1 16 16 LEU HB2 H 1 1.5 0.02 . 1 . . . . . . . . . 5183 1 83 . 1 1 16 16 LEU HB3 H 1 1.5 0.02 . 1 . . . . . . . . . 5183 1 84 . 1 1 16 16 LEU HG H 1 1.18 0.02 . 1 . . . . . . . . . 5183 1 85 . 1 1 16 16 LEU HD11 H 1 0.79 0.02 . 2 . . . . . . . . . 5183 1 86 . 1 1 16 16 LEU HD12 H 1 0.79 0.02 . 2 . . . . . . . . . 5183 1 87 . 1 1 16 16 LEU HD13 H 1 0.79 0.02 . 2 . . . . . . . . . 5183 1 88 . 1 1 16 16 LEU HD21 H 1 0.59 0.02 . 2 . . . . . . . . . 5183 1 89 . 1 1 16 16 LEU HD22 H 1 0.59 0.02 . 2 . . . . . . . . . 5183 1 90 . 1 1 16 16 LEU HD23 H 1 0.59 0.02 . 2 . . . . . . . . . 5183 1 91 . 1 1 16 16 LEU N N 15 115.9 0.02 . 1 . . . . . . . . . 5183 1 92 . 1 1 17 17 ABA H H 1 9.38 0.02 . 1 . . . . . . . . . 5183 1 93 . 1 1 17 17 ABA HA H 1 5.24 0.02 . 1 . . . . . . . . . 5183 1 94 . 1 1 17 17 ABA HB2 H 1 2.23 0.02 . 1 . . . . . . . . . 5183 1 95 . 1 1 17 17 ABA HG2 H 1 1.05 0.02 . 1 . . . . . . . . . 5183 1 96 . 1 1 18 18 GLN H H 1 9.29 0.02 . 1 . . . . . . . . . 5183 1 97 . 1 1 18 18 GLN HA H 1 5.61 0.02 . 1 . . . . . . . . . 5183 1 98 . 1 1 18 18 GLN HB2 H 1 2.04 0.02 . 2 . . . . . . . . . 5183 1 99 . 1 1 18 18 GLN HB3 H 1 1.90 0.02 . 2 . . . . . . . . . 5183 1 100 . 1 1 18 18 GLN HG2 H 1 2.29 0.02 . 1 . . . . . . . . . 5183 1 101 . 1 1 18 18 GLN HG3 H 1 2.29 0.02 . 1 . . . . . . . . . 5183 1 102 . 1 1 19 19 THR H H 1 8.99 0.02 . 1 . . . . . . . . . 5183 1 103 . 1 1 19 19 THR HA H 1 5.43 0.02 . 1 . . . . . . . . . 5183 1 104 . 1 1 19 19 THR HB H 1 4.23 0.02 . 1 . . . . . . . . . 5183 1 105 . 1 1 19 19 THR HG21 H 1 1.36 0.02 . 1 . . . . . . . . . 5183 1 106 . 1 1 19 19 THR HG22 H 1 1.36 0.02 . 1 . . . . . . . . . 5183 1 107 . 1 1 19 19 THR HG23 H 1 1.36 0.02 . 1 . . . . . . . . . 5183 1 108 . 1 1 20 20 PHE H H 1 9.77 0.02 . 1 . . . . . . . . . 5183 1 109 . 1 1 20 20 PHE HA H 1 5.1 0.02 . 1 . . . . . . . . . 5183 1 110 . 1 1 20 20 PHE HB2 H 1 3.03 0.02 . 2 . . . . . . . . . 5183 1 111 . 1 1 20 20 PHE HB3 H 1 2.56 0.02 . 2 . . . . . . . . . 5183 1 112 . 1 1 20 20 PHE HD1 H 1 7.16 0.02 . 1 . . . . . . . . . 5183 1 113 . 1 1 20 20 PHE HD2 H 1 7.16 0.02 . 1 . . . . . . . . . 5183 1 114 . 1 1 20 20 PHE HE1 H 1 6.68 0.02 . 1 . . . . . . . . . 5183 1 115 . 1 1 20 20 PHE HE2 H 1 6.68 0.02 . 1 . . . . . . . . . 5183 1 116 . 1 1 20 20 PHE N N 15 126.38 0.02 . 1 . . . . . . . . . 5183 1 117 . 1 1 21 21 VAL H H 1 9.34 0.02 . 1 . . . . . . . . . 5183 1 118 . 1 1 21 21 VAL HA H 1 4.75 0.02 . 1 . . . . . . . . . 5183 1 119 . 1 1 21 21 VAL HB H 1 2.05 0.02 . 1 . . . . . . . . . 5183 1 120 . 1 1 21 21 VAL HG11 H 1 0.88 0.02 . 1 . . . . . . . . . 5183 1 121 . 1 1 21 21 VAL HG12 H 1 0.88 0.02 . 1 . . . . . . . . . 5183 1 122 . 1 1 21 21 VAL HG13 H 1 0.88 0.02 . 1 . . . . . . . . . 5183 1 123 . 1 1 21 21 VAL HG21 H 1 0.88 0.02 . 1 . . . . . . . . . 5183 1 124 . 1 1 21 21 VAL HG22 H 1 0.88 0.02 . 1 . . . . . . . . . 5183 1 125 . 1 1 21 21 VAL HG23 H 1 0.88 0.02 . 1 . . . . . . . . . 5183 1 126 . 1 1 21 21 VAL N N 15 123.28 0.02 . 1 . . . . . . . . . 5183 1 127 . 1 1 22 22 TYR H H 1 9.57 0.02 . 1 . . . . . . . . . 5183 1 128 . 1 1 22 22 TYR HA H 1 4.97 0.02 . 1 . . . . . . . . . 5183 1 129 . 1 1 22 22 TYR HB2 H 1 3.16 0.02 . 2 . . . . . . . . . 5183 1 130 . 1 1 22 22 TYR HB3 H 1 3.04 0.02 . 2 . . . . . . . . . 5183 1 131 . 1 1 22 22 TYR HE1 H 1 7.18 0.02 . 1 . . . . . . . . . 5183 1 132 . 1 1 22 22 TYR HE2 H 1 7.18 0.02 . 1 . . . . . . . . . 5183 1 133 . 1 1 23 23 GLY H H 1 8.82 0.02 . 1 . . . . . . . . . 5183 1 134 . 1 1 23 23 GLY HA2 H 1 4.31 0.02 . 2 . . . . . . . . . 5183 1 135 . 1 1 23 23 GLY HA3 H 1 3.98 0.02 . 2 . . . . . . . . . 5183 1 136 . 1 1 23 23 GLY N N 15 110.47 0.02 . 1 . . . . . . . . . 5183 1 137 . 1 1 24 24 GLY H H 1 8.07 0.02 . 1 . . . . . . . . . 5183 1 138 . 1 1 24 24 GLY HA2 H 1 3.97 0.02 . 1 . . . . . . . . . 5183 1 139 . 1 1 24 24 GLY HA3 H 1 3.97 0.02 . 1 . . . . . . . . . 5183 1 140 . 1 1 24 24 GLY N N 15 106.23 0.02 . 1 . . . . . . . . . 5183 1 141 . 1 1 25 25 CYS H H 1 8.49 0.02 . 1 . . . . . . . . . 5183 1 142 . 1 1 25 25 CYS HA H 1 4.65 0.02 . 1 . . . . . . . . . 5183 1 143 . 1 1 25 25 CYS HB2 H 1 3.23 0.02 . 2 . . . . . . . . . 5183 1 144 . 1 1 25 25 CYS HB3 H 1 2.98 0.02 . 2 . . . . . . . . . 5183 1 stop_ save_ save_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 5183 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H-1H NOESY' 1 $sample_1 . 5183 2 2 '1H-1H TOCSY' 1 $sample_1 . 5183 2 3 '15N-1H HSQC' 1 $sample_1 . 5183 2 4 '15N-1H HSQC-TOCSY' 1 $sample_1 . 5183 2 5 '15N-1H HSQC-NOESY' 1 $sample_1 . 5183 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 . 2 2 2 2 LYS H H 1 8.36 0.02 . 1 . . . . . . . . . 5183 2 2 . 2 2 2 2 LYS HA H 1 4.19 0.02 . 1 . . . . . . . . . 5183 2 3 . 2 2 3 3 ALA H H 1 8.12 0.02 . 1 . . . . . . . . . 5183 2 4 . 2 2 3 3 ALA HA H 1 4.34 0.02 . 1 . . . . . . . . . 5183 2 5 . 2 2 3 3 ALA HB1 H 1 1.41 0.02 . 1 . . . . . . . . . 5183 2 6 . 2 2 3 3 ALA HB2 H 1 1.41 0.02 . 1 . . . . . . . . . 5183 2 7 . 2 2 3 3 ALA HB3 H 1 1.41 0.02 . 1 . . . . . . . . . 5183 2 8 . 2 2 3 3 ALA N N 15 122.37 0.02 . 1 . . . . . . . . . 5183 2 9 . 2 2 4 4 ARG H H 1 7.93 0.02 . 1 . . . . . . . . . 5183 2 10 . 2 2 4 4 ARG HA H 1 4.62 0.02 . 1 . . . . . . . . . 5183 2 11 . 2 2 4 4 ARG HB2 H 1 1.69 0.02 . 1 . . . . . . . . . 5183 2 12 . 2 2 4 4 ARG HB3 H 1 1.69 0.02 . 1 . . . . . . . . . 5183 2 13 . 2 2 4 4 ARG HG2 H 1 1.59 0.02 . 2 . . . . . . . . . 5183 2 14 . 2 2 4 4 ARG HG3 H 1 1.50 0.02 . 2 . . . . . . . . . 5183 2 15 . 2 2 5 5 ILE H H 1 8.68 0.02 . 1 . . . . . . . . . 5183 2 16 . 2 2 5 5 ILE HA H 1 4.75 0.02 . 1 . . . . . . . . . 5183 2 17 . 2 2 5 5 ILE HB H 1 1.78 0.02 . 1 . . . . . . . . . 5183 2 18 . 2 2 5 5 ILE HG12 H 1 1.54 0.02 . 2 . . . . . . . . . 5183 2 19 . 2 2 5 5 ILE HG13 H 1 0.96 0.02 . 2 . . . . . . . . . 5183 2 20 . 2 2 5 5 ILE HG21 H 1 0.65 0.02 . 1 . . . . . . . . . 5183 2 21 . 2 2 5 5 ILE HG22 H 1 0.65 0.02 . 1 . . . . . . . . . 5183 2 22 . 2 2 5 5 ILE HG23 H 1 0.65 0.02 . 1 . . . . . . . . . 5183 2 23 . 2 2 6 6 ILE H H 1 8.64 0.02 . 1 . . . . . . . . . 5183 2 24 . 2 2 6 6 ILE HA H 1 4.7 0.02 . 1 . . . . . . . . . 5183 2 25 . 2 2 6 6 ILE HG12 H 1 1.41 0.02 . 2 . . . . . . . . . 5183 2 26 . 2 2 6 6 ILE HG13 H 1 0.97 0.02 . 2 . . . . . . . . . 5183 2 27 . 2 2 6 6 ILE HG21 H 1 0.36 0.02 . 1 . . . . . . . . . 5183 2 28 . 2 2 6 6 ILE HG22 H 1 0.36 0.02 . 1 . . . . . . . . . 5183 2 29 . 2 2 6 6 ILE HG23 H 1 0.36 0.02 . 1 . . . . . . . . . 5183 2 30 . 2 2 7 7 ARG H H 1 9.06 0.02 . 1 . . . . . . . . . 5183 2 31 . 2 2 7 7 ARG HA H 1 5.33 0.02 . 1 . . . . . . . . . 5183 2 32 . 2 2 7 7 ARG HB2 H 1 1.72 0.02 . 1 . . . . . . . . . 5183 2 33 . 2 2 7 7 ARG HB3 H 1 1.72 0.02 . 1 . . . . . . . . . 5183 2 34 . 2 2 7 7 ARG HG2 H 1 1.44 0.02 . 1 . . . . . . . . . 5183 2 35 . 2 2 7 7 ARG HG3 H 1 1.44 0.02 . 1 . . . . . . . . . 5183 2 36 . 2 2 8 8 TYR H H 1 8.79 0.02 . 1 . . . . . . . . . 5183 2 37 . 2 2 8 8 TYR HA H 1 5.58 0.02 . 1 . . . . . . . . . 5183 2 38 . 2 2 8 8 TYR HB2 H 1 3.15 0.02 . 2 . . . . . . . . . 5183 2 39 . 2 2 8 8 TYR HB3 H 1 2.90 0.02 . 2 . . . . . . . . . 5183 2 40 . 2 2 8 8 TYR HD1 H 1 6.94 0.02 . 1 . . . . . . . . . 5183 2 41 . 2 2 8 8 TYR HD2 H 1 6.94 0.02 . 1 . . . . . . . . . 5183 2 42 . 2 2 8 8 TYR HE1 H 1 6.51 0.02 . 1 . . . . . . . . . 5183 2 43 . 2 2 8 8 TYR HE2 H 1 6.51 0.02 . 1 . . . . . . . . . 5183 2 44 . 2 2 9 9 PHE H H 1 9.7 0.02 . 1 . . . . . . . . . 5183 2 45 . 2 2 9 9 PHE HA H 1 5.28 0.02 . 1 . . . . . . . . . 5183 2 46 . 2 2 9 9 PHE HB2 H 1 3.36 0.02 . 2 . . . . . . . . . 5183 2 47 . 2 2 9 9 PHE HB3 H 1 2.97 0.02 . 2 . . . . . . . . . 5183 2 48 . 2 2 9 9 PHE HD1 H 1 7.22 0.02 . 1 . . . . . . . . . 5183 2 49 . 2 2 9 9 PHE HD2 H 1 7.22 0.02 . 1 . . . . . . . . . 5183 2 50 . 2 2 9 9 PHE HE1 H 1 7.12 0.02 . 1 . . . . . . . . . 5183 2 51 . 2 2 9 9 PHE HE2 H 1 7.12 0.02 . 1 . . . . . . . . . 5183 2 52 . 2 2 9 9 PHE N N 15 126.63 0.02 . 1 . . . . . . . . . 5183 2 53 . 2 2 10 10 TYR H H 1 9.28 0.02 . 1 . . . . . . . . . 5183 2 54 . 2 2 10 10 TYR HA H 1 4.92 0.02 . 1 . . . . . . . . . 5183 2 55 . 2 2 10 10 TYR HB2 H 1 3.30 0.02 . 2 . . . . . . . . . 5183 2 56 . 2 2 10 10 TYR HB3 H 1 2.80 0.02 . 2 . . . . . . . . . 5183 2 57 . 2 2 10 10 TYR HD1 H 1 6.75 0.02 . 1 . . . . . . . . . 5183 2 58 . 2 2 10 10 TYR HD2 H 1 6.75 0.02 . 1 . . . . . . . . . 5183 2 59 . 2 2 10 10 TYR HE1 H 1 6.42 0.02 . 1 . . . . . . . . . 5183 2 60 . 2 2 10 10 TYR HE2 H 1 6.42 0.02 . 1 . . . . . . . . . 5183 2 61 . 2 2 11 11 ASN H H 1 8.23 0.02 . 1 . . . . . . . . . 5183 2 62 . 2 2 11 11 ASN HA H 1 4.49 0.02 . 1 . . . . . . . . . 5183 2 63 . 2 2 11 11 ASN HB2 H 1 3.21 0.02 . 1 . . . . . . . . . 5183 2 64 . 2 2 11 11 ASN HB3 H 1 3.21 0.02 . 1 . . . . . . . . . 5183 2 65 . 2 2 12 12 ALA H H 1 8.42 0.02 . 1 . . . . . . . . . 5183 2 66 . 2 2 12 12 ALA HA H 1 3.56 0.02 . 1 . . . . . . . . . 5183 2 67 . 2 2 12 12 ALA HB1 H 1 1.3 0.02 . 1 . . . . . . . . . 5183 2 68 . 2 2 12 12 ALA HB2 H 1 1.3 0.02 . 1 . . . . . . . . . 5183 2 69 . 2 2 12 12 ALA HB3 H 1 1.3 0.02 . 1 . . . . . . . . . 5183 2 70 . 2 2 12 12 ALA N N 15 124.64 0.02 . 1 . . . . . . . . . 5183 2 71 . 2 2 13 13 LYS H H 1 7.95 0.02 . 1 . . . . . . . . . 5183 2 72 . 2 2 13 13 LYS HA H 1 4.07 0.02 . 1 . . . . . . . . . 5183 2 73 . 2 2 13 13 LYS HB2 H 1 1.87 0.02 . 2 . . . . . . . . . 5183 2 74 . 2 2 13 13 LYS HB3 H 1 1.82 0.02 . 2 . . . . . . . . . 5183 2 75 . 2 2 13 13 LYS HD2 H 1 1.69 0.02 . 1 . . . . . . . . . 5183 2 76 . 2 2 13 13 LYS HD3 H 1 1.69 0.02 . 1 . . . . . . . . . 5183 2 77 . 2 2 14 14 ASP H H 1 6.62 0.02 . 1 . . . . . . . . . 5183 2 78 . 2 2 14 14 ASP HA H 1 4.65 0.02 . 1 . . . . . . . . . 5183 2 79 . 2 2 15 15 GLY H H 1 7.44 0.02 . 1 . . . . . . . . . 5183 2 80 . 2 2 15 15 GLY HA2 H 1 3.47 0.02 . 1 . . . . . . . . . 5183 2 81 . 2 2 15 15 GLY HA3 H 1 3.47 0.02 . 1 . . . . . . . . . 5183 2 82 . 2 2 15 15 GLY N N 15 108.01 0.02 . 1 . . . . . . . . . 5183 2 83 . 2 2 16 16 CLH H H 1 6.78 0.02 . 1 . . . . . . . . . 5183 2 84 . 2 2 16 16 CLH HA H 1 4.32 0.02 . 1 . . . . . . . . . 5183 2 85 . 2 2 16 16 CLH HE2 H 1 1.56 0.02 . 1 . . . . . . . . . 5183 2 86 . 2 2 16 16 CLH HE3 H 1 1.56 0.02 . 1 . . . . . . . . . 5183 2 87 . 2 2 17 17 ABA H H 1 8.94 0.02 . 1 . . . . . . . . . 5183 2 88 . 2 2 17 17 ABA HA H 1 5.1 0.02 . 1 . . . . . . . . . 5183 2 89 . 2 2 17 17 ABA HB2 H 1 1.97 0.02 . 1 . . . . . . . . . 5183 2 90 . 2 2 17 17 ABA HB3 H 1 1.97 0.02 . 1 . . . . . . . . . 5183 2 91 . 2 2 17 17 ABA HG2 H 1 1.02 0.02 . 1 . . . . . . . . . 5183 2 92 . 2 2 17 17 ABA HG3 H 1 1.02 0.02 . 1 . . . . . . . . . 5183 2 93 . 2 2 18 18 GLN H H 1 9.34 0.02 . 1 . . . . . . . . . 5183 2 94 . 2 2 18 18 GLN HA H 1 4.75 0.02 . 1 . . . . . . . . . 5183 2 95 . 2 2 18 18 GLN HB2 H 1 1.95 0.02 . 1 . . . . . . . . . 5183 2 96 . 2 2 18 18 GLN HB3 H 1 1.95 0.02 . 1 . . . . . . . . . 5183 2 97 . 2 2 18 18 GLN HG2 H 1 2.05 0.02 . 1 . . . . . . . . . 5183 2 98 . 2 2 18 18 GLN HG3 H 1 2.05 0.02 . 1 . . . . . . . . . 5183 2 99 . 2 2 19 19 THR H H 1 8.55 0.02 . 1 . . . . . . . . . 5183 2 100 . 2 2 19 19 THR HA H 1 5.19 0.02 . 1 . . . . . . . . . 5183 2 101 . 2 2 19 19 THR HB H 1 3.85 0.02 . 1 . . . . . . . . . 5183 2 102 . 2 2 19 19 THR HG21 H 1 1.06 0.02 . 1 . . . . . . . . . 5183 2 103 . 2 2 19 19 THR HG22 H 1 1.06 0.02 . 1 . . . . . . . . . 5183 2 104 . 2 2 19 19 THR HG23 H 1 1.06 0.02 . 1 . . . . . . . . . 5183 2 105 . 2 2 20 20 PHE H H 1 9.34 0.02 . 1 . . . . . . . . . 5183 2 106 . 2 2 20 20 PHE HA H 1 4.75 0.02 . 1 . . . . . . . . . 5183 2 107 . 2 2 20 20 PHE HB2 H 1 2.76 0.02 . 1 . . . . . . . . . 5183 2 108 . 2 2 20 20 PHE HB3 H 1 2.76 0.02 . 1 . . . . . . . . . 5183 2 109 . 2 2 20 20 PHE N N 15 126.75 0.02 . 1 . . . . . . . . . 5183 2 110 . 2 2 21 21 VAL H H 1 8.38 0.02 . 1 . . . . . . . . . 5183 2 111 . 2 2 21 21 VAL HA H 1 4.64 0.02 . 1 . . . . . . . . . 5183 2 112 . 2 2 21 21 VAL HB H 1 1.87 0.02 . 1 . . . . . . . . . 5183 2 113 . 2 2 21 21 VAL HG11 H 1 0.83 0.02 . 1 . . . . . . . . . 5183 2 114 . 2 2 21 21 VAL HG12 H 1 0.83 0.02 . 1 . . . . . . . . . 5183 2 115 . 2 2 21 21 VAL HG13 H 1 0.83 0.02 . 1 . . . . . . . . . 5183 2 116 . 2 2 21 21 VAL HG21 H 1 0.83 0.02 . 1 . . . . . . . . . 5183 2 117 . 2 2 21 21 VAL HG22 H 1 0.83 0.02 . 1 . . . . . . . . . 5183 2 118 . 2 2 21 21 VAL HG23 H 1 0.83 0.02 . 1 . . . . . . . . . 5183 2 119 . 2 2 21 21 VAL N N 15 121.88 0.02 . 1 . . . . . . . . . 5183 2 120 . 2 2 22 22 TYR H H 1 9.16 0.02 . 1 . . . . . . . . . 5183 2 121 . 2 2 22 22 TYR HA H 1 4.88 0.02 . 1 . . . . . . . . . 5183 2 122 . 2 2 22 22 TYR HB2 H 1 3.15 0.02 . 2 . . . . . . . . . 5183 2 123 . 2 2 22 22 TYR HB3 H 1 2.91 0.02 . 2 . . . . . . . . . 5183 2 124 . 2 2 22 22 TYR HD1 H 1 7.07 0.02 . 1 . . . . . . . . . 5183 2 125 . 2 2 22 22 TYR HD2 H 1 7.07 0.02 . 1 . . . . . . . . . 5183 2 126 . 2 2 22 22 TYR HE1 H 1 6.69 0.02 . 1 . . . . . . . . . 5183 2 127 . 2 2 22 22 TYR HE2 H 1 6.69 0.02 . 1 . . . . . . . . . 5183 2 128 . 2 2 23 23 GLY H H 1 8.67 0.02 . 1 . . . . . . . . . 5183 2 129 . 2 2 23 23 GLY HA2 H 1 4.23 0.02 . 2 . . . . . . . . . 5183 2 130 . 2 2 23 23 GLY HA3 H 1 3.80 0.02 . 2 . . . . . . . . . 5183 2 131 . 2 2 23 23 GLY N N 15 110.18 0.02 . 1 . . . . . . . . . 5183 2 132 . 2 2 24 24 GLY H H 1 7.99 0.02 . 1 . . . . . . . . . 5183 2 133 . 2 2 24 24 GLY HA2 H 1 3.97 0.02 . 1 . . . . . . . . . 5183 2 134 . 2 2 24 24 GLY HA3 H 1 3.97 0.02 . 1 . . . . . . . . . 5183 2 135 . 2 2 24 24 GLY N N 15 107.17 0.02 . 1 . . . . . . . . . 5183 2 136 . 2 2 25 25 CYS H H 1 8.56 0.02 . 1 . . . . . . . . . 5183 2 137 . 2 2 25 25 CYS HA H 1 4.69 0.02 . 1 . . . . . . . . . 5183 2 138 . 2 2 25 25 CYS HB2 H 1 3.27 0.02 . 1 . . . . . . . . . 5183 2 139 . 2 2 25 25 CYS HB3 H 1 3.27 0.02 . 1 . . . . . . . . . 5183 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_1 _Coupling_constant_list.Entry_ID 5183 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 3 '15N-1H HSQC' 1 $sample_1 . 5183 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_asym_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_asym_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 ALA H H 1 . . 1 1 3 3 ALA HA H 1 . 5.8 . . 1.0 . . . . . . . . . . . . . 5183 1 2 3JHNHA . 1 1 9 9 PHE H H 1 . . 1 1 9 9 PHE HA H 1 . 8.0 . . 1.0 . . . . . . . . . . . . . 5183 1 3 3JHNHA . 1 1 12 12 ALA H H 1 . . 1 1 12 12 ALA HA H 1 . 4.4 . . 1.0 . . . . . . . . . . . . . 5183 1 4 3JHNHA . 1 1 15 15 GLY H H 1 . . 1 1 15 15 GLY HA2 H 1 . 5.2 . . 1.0 . . . . . . . . . . . . . 5183 1 5 3JHNHA . 1 1 15 15 GLY H H 1 . . 1 1 15 15 GLY HA3 H 1 . 4.7 . . 1.0 . . . . . . . . . . . . . 5183 1 6 3JHNHA . 1 1 16 16 LEU H H 1 . . 1 1 16 16 LEU HA H 1 . 8.5 . . 1.0 . . . . . . . . . . . . . 5183 1 7 3JHNHA . 1 1 20 20 PHE H H 1 . . 1 1 20 20 PHE HA H 1 . 8.5 . . 1.0 . . . . . . . . . . . . . 5183 1 8 3JHNHA . 1 1 21 21 VAL H H 1 . . 1 1 21 21 VAL HA H 1 . 8.5 . . 1.0 . . . . . . . . . . . . . 5183 1 9 3JHNHA . 1 1 23 23 GLY H H 1 . . 1 1 23 23 GLY HA2 H 1 . 4.8 . . 1.0 . . . . . . . . . . . . . 5183 1 10 3JHNHA . 1 1 23 23 GLY H H 1 . . 1 1 23 23 GLY HA3 H 1 . 4.7 . . 1.0 . . . . . . . . . . . . . 5183 1 stop_ save_ save_coupling_constants_2 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_2 _Coupling_constant_list.Entry_ID 5183 _Coupling_constant_list.ID 2 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 3 '15N-1H HSQC' 1 $sample_1 . 5183 2 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_asym_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_asym_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 2 2 3 3 ALA H H 1 . . 2 2 3 3 ALA HA H 1 . 5.9 . . 1.0 . . . . . . . . . . . . . 5183 2 2 3JHNHA . 2 2 9 9 PHE H H 1 . . 2 2 9 9 PHE HA H 1 . 8.6 . . 1.0 . . . . . . . . . . . . . 5183 2 3 3JHNHA . 2 2 12 12 ALA H H 1 . . 2 2 12 12 ALA HA H 1 . 5.1 . . 1.0 . . . . . . . . . . . . . 5183 2 4 3JHNHA . 2 2 20 20 PHE H H 1 . . 2 2 20 20 PHE HA H 1 . 9.2 . . 1.0 . . . . . . . . . . . . . 5183 2 5 3JHNHA . 2 2 21 21 VAL H H 1 . . 2 2 21 21 VAL HA H 1 . 8.0 . . 1.0 . . . . . . . . . . . . . 5183 2 6 3JHNHA . 2 2 23 23 GLY H H 1 . . 2 2 23 23 GLY HA2 H 1 . 5.2 . . 1.0 . . . . . . . . . . . . . 5183 2 7 3JHNHA . 2 2 23 23 GLY H H 1 . . 2 2 23 23 GLY HA3 H 1 . 4.6 . . 1.0 . . . . . . . . . . . . . 5183 2 stop_ save_