data_36730 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36730 _Entry.Title ; Solution NMR structure of the rosin A1 lanthipeptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-02-20 _Entry.Accession_date 2025-02-20 _Entry.Last_release_date 2026-02-26 _Entry.Original_release_date 2026-02-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 H. Yao H. . . . 36730 2 X. Xie X. . . . 36730 3 H. Wang H. . . . 36730 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UNKNOWN FUNCTION' . 36730 'bicyclic peptide' . 36730 lanthipeptide . 36730 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36730 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 102 36730 '15N chemical shifts' 22 36730 '1H chemical shifts' 145 36730 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 . . 2026-03-26 . original BMRB . 36730 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9LYH 'BMRB Entry Tracking System' 36730 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36730 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40726796 _Citation.DOI 10.1021/acscentsci.5c00569 _Citation.Full_citation . _Citation.Title ; A Unique Class of Cyclases with a Kinase Fold Catalyzes Enethiol-Mediated Macrocyclization of Aminovinyl-Cysteine Motifs in Lanthipeptides. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Cent. Sci.' _Citation.Journal_name_full 'ACS central science' _Citation.Journal_volume 11 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2374-7943 _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 1178 _Citation.Page_last 1188 _Citation.Year 2025 _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 Xiang-Qian Xie X. Q. . . 36730 1 2 Wen Guo W. . . . 36730 1 3 Yin-Zheng Xia Y. Z. . . 36730 1 4 Li-Juan Liao L. J. . . 36730 1 5 Meng-Xin Sun M. X. . . 36730 1 6 Jing-Xue Wang J. X. . . 36730 1 7 Jiang-Tao Gao J. T. . . 36730 1 8 Hong-Wei Yao H. W. . . 36730 1 9 Huan Wang H. . . . 36730 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36730 _Assembly.ID 1 _Assembly.Name 'rosin A1' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 2353.759 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . ; rosin A1 contains two crosslinks, with one formed between A6-CB and C10-SG, and the other one formed between (DBB)20-CB and (TEE)25-SG. ; 36730 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 covalent sing . 1 entity_1 1 2KT 1 1 C . 1 entity_1 1 DBU 2 2 N . . A 1 2KT C . . A 2 DBU N 36730 1 2 covalent sing . 1 entity_1 1 DBU 2 2 C . 1 entity_1 1 PRO 3 3 N . . A 2 DBU C . . A 3 PRO N 36730 1 3 covalent sing . 1 entity_1 1 PRO 3 3 C . 1 entity_1 1 DBU 4 4 N . . A 3 PRO C . . A 4 DBU N 36730 1 4 covalent sing . 1 entity_1 1 DBU 4 4 C . 1 entity_1 1 LEU 5 5 N . . A 4 DBU C . . A 5 LEU N 36730 1 5 covalent sing . 1 entity_1 1 LEU 5 5 C . 1 entity_1 1 DAL 6 6 N . . A 5 LEU C . . A 6 DAL N 36730 1 6 covalent sing . 1 entity_1 1 DAL 6 6 C . 1 entity_1 1 DBU 7 7 N . . A 6 DAL C . . A 7 DBU N 36730 1 7 covalent sing . 1 entity_1 1 DBU 7 7 C . 1 entity_1 1 ALA 8 8 N . . A 7 DBU C . . A 8 ALA N 36730 1 8 covalent sing . 1 entity_1 1 ALA 11 11 C . 1 entity_1 1 DAL 12 12 N . . A 11 ALA C . . A 12 DAL N 36730 1 9 covalent sing . 1 entity_1 1 DAL 12 12 C . 1 entity_1 1 ALA 13 13 N . . A 12 DAL C . . A 13 ALA N 36730 1 10 covalent sing . 1 entity_1 1 VAL 14 14 C . 1 entity_1 1 DAL 15 15 N . . A 14 VAL C . . A 15 DAL N 36730 1 11 covalent sing . 1 entity_1 1 DAL 15 15 C . 1 entity_1 1 VAL 16 16 N . . A 15 DAL C . . A 16 VAL N 36730 1 12 covalent sing . 1 entity_1 1 VAL 16 16 C . 1 entity_1 1 DBU 17 17 N . . A 16 VAL C . . A 17 DBU N 36730 1 13 covalent sing . 1 entity_1 1 DBU 17 17 C . 1 entity_1 1 VAL 18 18 N . . A 17 DBU C . . A 18 VAL N 36730 1 14 covalent sing . 1 entity_1 1 ALA 19 19 C . 1 entity_1 1 DBB 20 20 N . . A 19 ALA C . . A 20 DBB N 36730 1 15 covalent sing . 1 entity_1 1 DBB 20 20 C . 1 entity_1 1 TRP 21 21 N . . A 20 DBB C . . A 21 TRP N 36730 1 16 covalent sing . 1 entity_1 1 DBB 20 20 CB . 1 entity_1 1 TEE 25 25 SG . . A 20 DBB CB . . A 25 TEE SG 36730 1 17 covalent sing . 1 entity_1 1 GLY 24 24 C . 1 entity_1 1 TEE 25 25 N . . A 24 GLY C . . A 25 TEE N 36730 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 . 2KT 1 1 OXT A 1 2KT OXT 36730 1 2 . 1 . DBU 2 2 H2 A 2 DBU H2 36730 1 3 . 1 . DBU 2 2 OXT A 2 DBU OXT 36730 1 4 . 1 . PRO 3 3 H A 3 PRO H 36730 1 5 . 1 . PRO 3 3 OXT A 3 PRO OXT 36730 1 6 . 1 . DBU 4 4 H2 A 4 DBU H2 36730 1 7 . 1 . DBU 4 4 OXT A 4 DBU OXT 36730 1 8 . 1 . LEU 5 5 H2 A 5 LEU H2 36730 1 9 . 1 . LEU 5 5 OXT A 5 LEU OXT 36730 1 10 . 1 . DAL 6 6 H2 A 6 DAL H2 36730 1 11 . 1 . DAL 6 6 OXT A 6 DAL OXT 36730 1 12 . 1 . DBU 7 7 H2 A 7 DBU H2 36730 1 13 . 1 . DBU 7 7 OXT A 7 DBU OXT 36730 1 14 . 1 . ALA 8 8 H2 A 8 ALA H2 36730 1 15 . 1 . ALA 11 11 OXT A 11 ALA OXT 36730 1 16 . 1 . DAL 12 12 H2 A 12 DAL H2 36730 1 17 . 1 . DAL 12 12 OXT A 12 DAL OXT 36730 1 18 . 1 . ALA 13 13 H2 A 13 ALA H2 36730 1 19 . 1 . VAL 14 14 OXT A 14 VAL OXT 36730 1 20 . 1 . DAL 15 15 H2 A 15 DAL H2 36730 1 21 . 1 . DAL 15 15 OXT A 15 DAL OXT 36730 1 22 . 1 . VAL 16 16 H2 A 16 VAL H2 36730 1 23 . 1 . VAL 16 16 OXT A 16 VAL OXT 36730 1 24 . 1 . DBU 17 17 H2 A 17 DBU H2 36730 1 25 . 1 . DBU 17 17 OXT A 17 DBU OXT 36730 1 26 . 1 . VAL 18 18 H2 A 18 VAL H2 36730 1 27 . 1 . ALA 19 19 OXT A 19 ALA OXT 36730 1 28 . 1 . DBB 20 20 H2 A 20 DBB H2 36730 1 29 . 1 . DBB 20 20 OXT A 20 DBB OXT 36730 1 30 . 1 . TRP 21 21 H2 A 21 TRP H2 36730 1 31 . 1 . DBB 20 20 HB3 A 20 DBB HB3 36730 1 32 . 1 . TEE 25 25 HS A 25 TEE HS 36730 1 33 . 1 . GLY 24 24 OXT A 24 GLY OXT 36730 1 34 . 1 . TEE 25 25 HN2 A 25 TEE HN2 36730 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 2KT 1 . A 1 2KT . start . . 36730 1 . 1 1 10 CYS 10 . A 10 CYS . middle . . 36730 1 . 1 1 11 ALA 11 . A 11 ALA . middle . . 36730 1 . 1 1 12 DAL 12 . A 12 DAL . middle . . 36730 1 . 1 1 13 ALA 13 . A 13 ALA . middle . . 36730 1 . 1 1 14 VAL 14 . A 14 VAL . middle . . 36730 1 . 1 1 15 DAL 15 . A 15 DAL . middle . . 36730 1 . 1 1 16 VAL 16 . A 16 VAL . middle . . 36730 1 . 1 1 17 DBU 17 . A 17 DBU . middle . . 36730 1 . 1 1 18 VAL 18 . A 18 VAL . middle . . 36730 1 . 1 1 19 ALA 19 . A 19 ALA . middle . . 36730 1 . 1 1 2 DBU 2 . A 2 DBU . middle . . 36730 1 . 1 1 20 DBB 20 . A 20 DBB . middle . . 36730 1 . 1 1 21 TRP 21 . A 21 TRP . middle . . 36730 1 . 1 1 22 TYR 22 . A 22 TYR . middle . . 36730 1 . 1 1 23 TYR 23 . A 23 TYR . middle . . 36730 1 . 1 1 24 GLY 24 . A 24 GLY . middle no . 36730 1 . 1 1 25 TEE 25 . A 25 TEE . end . . 36730 1 . 1 1 3 PRO 3 . A 3 PRO . middle no . 36730 1 . 1 1 4 DBU 4 . A 4 DBU . middle . . 36730 1 . 1 1 5 LEU 5 . A 5 LEU . middle . . 36730 1 . 1 1 6 DAL 6 . A 6 DAL . middle . . 36730 1 . 1 1 7 DBU 7 . A 7 DBU . middle . . 36730 1 . 1 1 8 ALA 8 . A 8 ALA . middle . . 36730 1 . 1 1 9 VAL 9 . A 9 VAL . middle . . 36730 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36730 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'rosin A1' _Entity.Type polymer _Entity.Polymer_common_type protein _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXPXLXXAVCAXAVXVXVAX WYYGX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2353.759 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; rosin A1 contains two crosslinks, with one formed between A6-CB and C10-SG, and the other one formed between (DBB)20-CB and (TEE)25-SG. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 2KT $chem_comp_2KT 36730 1 2 2 DBU $chem_comp_DBU 36730 1 3 3 PRO . 36730 1 4 4 DBU $chem_comp_DBU 36730 1 5 5 LEU . 36730 1 6 6 DAL $chem_comp_DAL 36730 1 7 7 DBU $chem_comp_DBU 36730 1 8 8 ALA . 36730 1 9 9 VAL . 36730 1 10 10 CYS . 36730 1 11 11 ALA . 36730 1 12 12 DAL $chem_comp_DAL 36730 1 13 13 ALA . 36730 1 14 14 VAL . 36730 1 15 15 DAL $chem_comp_DAL 36730 1 16 16 VAL . 36730 1 17 17 DBU $chem_comp_DBU 36730 1 18 18 VAL . 36730 1 19 19 ALA . 36730 1 20 20 DBB $chem_comp_DBB 36730 1 21 21 TRP . 36730 1 22 22 TYR . 36730 1 23 23 TYR . 36730 1 24 24 GLY . 36730 1 25 25 TEE $chem_comp_TEE 36730 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 . 2KT 1 1 36730 1 . DBU 2 2 36730 1 . PRO 3 3 36730 1 . DBU 4 4 36730 1 . LEU 5 5 36730 1 . DAL 6 6 36730 1 . DBU 7 7 36730 1 . ALA 8 8 36730 1 . VAL 9 9 36730 1 . CYS 10 10 36730 1 . ALA 11 11 36730 1 . DAL 12 12 36730 1 . ALA 13 13 36730 1 . VAL 14 14 36730 1 . DAL 15 15 36730 1 . VAL 16 16 36730 1 . DBU 17 17 36730 1 . VAL 18 18 36730 1 . ALA 19 19 36730 1 . DBB 20 20 36730 1 . TRP 21 21 36730 1 . TYR 22 22 36730 1 . TYR 23 23 36730 1 . GLY 24 24 36730 1 . TEE 25 25 36730 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 36730 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 58117 organism . 'Microbispora rosea' . . . . Bacillati Microbispora rosea . . . . . . . . . . . . . 36730 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 36730 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Streptomyces lividans TK24' . . 457428 Streptomyces lividans . . . . . . . . . . 36730 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_2KT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2KT _Chem_comp.Entry_ID 36730 _Chem_comp.ID 2KT _Chem_comp.Provenance PDB _Chem_comp.Name '2-KETOBUTYRIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 2KT _Chem_comp.PDB_code 2KT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 2KT _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms '2-OXOBUTANOIC ACID' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H6 O3' _Chem_comp.Formula_weight 102.089 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCC(=O)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 36730 2KT CCC(=O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 36730 2KT CCC(=O)C(O)=O SMILES CACTVS 3.370 36730 2KT CCC(=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 36730 2KT InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) InChI InChI 1.03 36730 2KT O=C(C(=O)O)CC SMILES ACDLabs 12.01 36730 2KT TYEYBOSBBBHJIV-UHFFFAOYSA-N InChIKey InChI 1.03 36730 2KT stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2-oxobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 36730 2KT '2-oxobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 36730 2KT 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 C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 80.714 . 24.110 . -7.077 . 2.738 0.112 -0.000 1 . 36730 2KT C3 C3 C3 C3 . C . . N 0 . . . 1 N N . . . . 80.022 . 22.890 . -6.465 . 1.374 0.804 -0.000 2 . 36730 2KT C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 80.919 . 22.137 . -5.478 . 0.283 -0.236 -0.000 3 . 36730 2KT O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 82.144 . 22.149 . -5.589 . 0.568 -1.410 -0.000 4 . 36730 2KT C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . 80.289 . 21.356 . -4.319 . -1.147 0.184 0.000 5 . 36730 2KT O1 O1 O1 O1 . O . . N 0 . . . 1 N Y . . . . 79.328 . 21.821 . -3.710 . -2.121 -0.745 0.000 6 . 36730 2KT O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 80.777 . 20.281 . -3.973 . -1.433 1.362 0.000 7 . 36730 2KT H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . 80.027 . 24.610 . -7.775 . 2.830 -0.510 0.890 8 . 36730 2KT H42 H42 H42 H42 . H . . N 0 . . . 1 N N . . . . 80.998 . 24.810 . -6.277 . 2.830 -0.510 -0.890 9 . 36730 2KT H43 H43 H43 H43 . H . . N 0 . . . 1 N N . . . . 81.615 . 23.787 . -7.619 . 3.527 0.864 -0.000 10 . 36730 2KT H31 H31 H31 H31 . H . . N 0 . . . 1 N N . . . . 79.125 . 23.232 . -5.928 . 1.282 1.427 0.890 11 . 36730 2KT H32 H32 H32 H32 . H . . N 0 . . . 1 N N . . . . 79.746 . 22.203 . -7.278 . 1.282 1.427 -0.890 12 . 36730 2KT HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N Y . . . . 79.085 . 21.233 . -3.005 . -3.034 -0.424 0.000 13 . 36730 2KT 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 C4 C3 N N 1 . 36730 2KT 2 . SING C4 H41 N N 2 . 36730 2KT 3 . SING C4 H42 N N 3 . 36730 2KT 4 . SING C4 H43 N N 4 . 36730 2KT 5 . SING C3 C2 N N 5 . 36730 2KT 6 . SING C3 H31 N N 6 . 36730 2KT 7 . SING C3 H32 N N 7 . 36730 2KT 8 . DOUB C2 O3 N N 8 . 36730 2KT 9 . SING C2 C1 N N 9 . 36730 2KT 10 . SING C1 O1 N N 10 . 36730 2KT 11 . DOUB C1 O2 N N 11 . 36730 2KT 12 . SING O1 HO1 N N 12 . 36730 2KT stop_ save_ save_chem_comp_DBU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBU _Chem_comp.Entry_ID 36730 _Chem_comp.ID DBU _Chem_comp.Provenance PDB _Chem_comp.Name '(2Z)-2-AMINOBUT-2-ENOIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code DBU _Chem_comp.PDB_code DBU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code DBU _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID THR _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 Z-DEHYDROBUTYRINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H7 N O2' _Chem_comp.Formula_weight 101.104 _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 EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 36730 DBU CC=C(N)C(O)=O SMILES CACTVS 3.341 36730 DBU C\C=C(/N)C(O)=O SMILES_CANONICAL CACTVS 3.341 36730 DBU C\C=C(\C(=O)O)/N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36730 DBU InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- InChI InChI 1.03 36730 DBU O=C(O)C(=C/C)/N SMILES ACDLabs 10.04 36730 DBU PAWSVPVNIXFKOS-IHWYPQMZSA-N InChIKey InChI 1.03 36730 DBU 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 '(2Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 36730 DBU '(Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36730 DBU stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 0.370 . 21.917 . 6.620 . 0.897 2.171 -1.353 1 . 36730 DBU CA CA CA CA . C . . N 0 . . . 1 N N . . . . -0.171 . 23.187 . 6.670 . 2.034 1.474 -1.063 2 . 36730 DBU CB CB CB CB . C . . N 0 . . . 1 N N . . . . 0.511 . 24.230 . 6.180 . 2.118 0.311 -0.392 3 . 36730 DBU CG CG CG CG . C . . N 0 . . . 1 N N . . . . 1.866 . 23.988 . 5.602 . 0.973 -0.465 0.179 4 . 36730 DBU C C C C . C . . N 0 . . . 1 N N . . . . -1.563 . 23.412 . 7.240 . 3.331 2.048 -1.531 5 . 36730 DBU O O O O . O . . N 0 . . . 1 N N . . . . -1.783 . 24.276 . 8.088 . 4.435 1.555 -1.357 6 . 36730 DBU OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . 3.131 3.215 -2.192 7 . 36730 DBU H H H H . H . . N 0 . . . 1 N N . . . . -0.149 . 21.123 . 6.993 . 0.983 3.094 -1.718 8 . 36730 DBU H2 H2 H2 H2 . H . . N 0 . . . 1 N Y . . . . 1.286 . 21.940 . 7.067 . 0.016 1.735 -1.190 9 . 36730 DBU HB HB HB 1HB . H . . N 0 . . . 1 N N . . . . -0.022 . 25.142 . 5.956 . 3.088 -0.152 -0.221 10 . 36730 DBU HG1 HG1 HG1 1HG . H . . N 0 . . . 1 N N . . . . 2.615 . 24.111 . 6.366 . 0.000 0.000 -0.000 11 . 36730 DBU HG2 HG2 HG2 2HG . H . . N 0 . . . 1 N N . . . . 2.041 . 24.695 . 4.802 . 1.102 -0.569 1.261 12 . 36730 DBU HG3 HG3 HG3 3HG . H . . N 0 . . . 1 N N . . . . 1.922 . 22.983 . 5.214 . 0.952 -1.467 -0.260 13 . 36730 DBU HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . 3.973 3.607 -2.507 14 . 36730 DBU stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 36730 DBU 2 . SING N H N N 2 . 36730 DBU 3 . SING N H2 N N 3 . 36730 DBU 4 . DOUB CA CB N Z 4 . 36730 DBU 5 . SING CA C N N 5 . 36730 DBU 6 . SING CB CG N N 6 . 36730 DBU 7 . SING CB HB N N 7 . 36730 DBU 8 . SING CG HG1 N N 8 . 36730 DBU 9 . SING CG HG2 N N 9 . 36730 DBU 10 . SING CG HG3 N N 10 . 36730 DBU 11 . DOUB C O N N 11 . 36730 DBU 12 . SING C OXT N N 12 . 36730 DBU 13 . SING OXT HXT N N 13 . 36730 DBU stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 36730 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 36730 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 36730 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36730 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 36730 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 36730 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 36730 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 36730 DAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36730 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 36730 DAL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 36730 DAL CA CA CA CA . C . . R 0 . . . 1 N N . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 36730 DAL CB CB CB CB . C . . N 0 . . . 1 N N . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 36730 DAL C C C C . C . . N 0 . . . 1 N N . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 36730 DAL O O O O . O . . N 0 . . . 1 N N . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 36730 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 36730 DAL H H H H . H . . N 0 . . . 1 N N . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 36730 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 36730 DAL HA HA HA HA . H . . N 0 . . . 1 N N . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 36730 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 N N . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 36730 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 N N . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 36730 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 N N . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 36730 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 36730 DAL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 36730 DAL 2 . SING N H N N 2 . 36730 DAL 3 . SING N H2 N N 3 . 36730 DAL 4 . SING CA CB N N 4 . 36730 DAL 5 . SING CA C N N 5 . 36730 DAL 6 . SING CA HA N N 6 . 36730 DAL 7 . SING CB HB1 N N 7 . 36730 DAL 8 . SING CB HB2 N N 8 . 36730 DAL 9 . SING CB HB3 N N 9 . 36730 DAL 10 . DOUB C O N N 10 . 36730 DAL 11 . SING C OXT N N 11 . 36730 DAL 12 . SING OXT HXT N N 12 . 36730 DAL stop_ save_ save_chem_comp_DBB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBB _Chem_comp.Entry_ID 36730 _Chem_comp.ID DBB _Chem_comp.Provenance PDB _Chem_comp.Name 'D-ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DBB _Chem_comp.PDB_code DBB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces AA3 _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code DBB _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AJ1 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 36730 DBB CC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 36730 DBB CC[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 36730 DBB CC[CH](N)C(O)=O SMILES CACTVS 3.385 36730 DBB InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 InChI InChI 1.03 36730 DBB O=C(O)C(N)CC SMILES ACDLabs 12.01 36730 DBB QWCKQJZIFLGMSD-GSVOUGTGSA-N InChIKey InChI 1.03 36730 DBB stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 36730 DBB '(2R)-2-azanylbutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 36730 DBB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 0.509 . -3.571 . 0.056 . 0.634 1.556 0.369 1 . 36730 DBB CA CA CA CA . C . . R 0 . . . 1 N N . . . . 1.376 . -4.454 . 0.879 . 0.310 0.125 0.428 2 . 36730 DBB C C C C . C . . N 0 . . . 1 N N . . . . 2.688 . -4.993 . 0.220 . -1.126 -0.083 0.022 3 . 36730 DBB O O O O . O . . N 0 . . . 1 N N . . . . 3.618 . -5.345 . 0.954 . -1.702 0.765 -0.617 4 . 36730 DBB CB CB CB CB . C . . N 0 . . . 1 N N . . . . 1.654 . -3.558 . 2.132 . 1.226 -0.645 -0.525 5 . 36730 DBB CG CG CG CG . C . . N 0 . . . 1 N N . . . . 0.409 . -3.428 . 3.048 . 2.674 -0.536 -0.041 6 . 36730 DBB OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 2.768 . -5.110 . -1.124 . -1.766 -1.210 0.371 7 . 36730 DBB H H H H . H . . N 0 . . . 1 N N . . . . -0.291 . -3.297 . 0.590 . 0.506 1.918 -0.564 8 . 36730 DBB H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 1.023 . -2.757 . -0.214 . 0.087 2.079 1.037 9 . 36730 DBB HA HA HA HA . H . . N 0 . . . 1 N N . . . . 0.785 . -5.321 . 1.210 . 0.456 -0.239 1.445 10 . 36730 DBB HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . 2.475 . -4.005 . 2.712 . 0.928 -1.693 -0.548 11 . 36730 DBB HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 N N . . . . 1.949 . -2.555 . 1.791 . 1.146 -0.222 -1.527 12 . 36730 DBB HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 N N . . . . 0.653 . -2.792 . 3.911 . 2.971 0.512 -0.018 13 . 36730 DBB HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 N N . . . . -0.418 . -2.975 . 2.481 . 2.754 -0.959 0.961 14 . 36730 DBB HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 N N . . . . 0.108 . -4.425 . 3.401 . 3.326 -1.085 -0.720 15 . 36730 DBB HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 3.609 . -5.484 . -1.360 . -2.686 -1.298 0.088 16 . 36730 DBB stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 36730 DBB 2 . SING CA C N N 2 . 36730 DBB 3 . SING CA CB N N 3 . 36730 DBB 4 . DOUB C O N N 4 . 36730 DBB 5 . SING CB CG N N 5 . 36730 DBB 6 . SING C OXT N N 6 . 36730 DBB 7 . SING N H N N 7 . 36730 DBB 8 . SING N H1 N N 8 . 36730 DBB 9 . SING CA HA N N 9 . 36730 DBB 10 . SING CB HB2 N N 10 . 36730 DBB 11 . SING CB HB3 N N 11 . 36730 DBB 12 . SING CG HG1 N N 12 . 36730 DBB 13 . SING CG HG2 N N 13 . 36730 DBB 14 . SING CG HG3 N N 14 . 36730 DBB 15 . SING OXT HXT N N 15 . 36730 DBB stop_ save_ save_chem_comp_TEE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TEE _Chem_comp.Entry_ID 36730 _Chem_comp.ID TEE _Chem_comp.Provenance PDB _Chem_comp.Name 2-AMINO-ETHENETHIOL _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code TEE _Chem_comp.PDB_code TEE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TEE _Chem_comp.Number_atoms_all 9 _Chem_comp.Number_atoms_nh 4 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H5NS/c3-1-2-4/h1-2,4H,3H2/b2-1- _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 2-THIOETHENAMINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H5 N S' _Chem_comp.Formula_weight 75.133 _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 1MQX _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(=CS)N SMILES 'OpenEye OEToolkits' 1.5.0 36730 TEE C(=CS)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36730 TEE InChI=1S/C2H5NS/c3-1-2-4/h1-2,4H,3H2/b2-1- InChI InChI 1.03 36730 TEE JLZMZFJVTNYDOT-UPHRSURJSA-N InChIKey InChI 1.03 36730 TEE NC=CS SMILES CACTVS 3.341 36730 TEE N\C=C/S SMILES_CANONICAL CACTVS 3.341 36730 TEE S/C=C\N SMILES ACDLabs 10.04 36730 TEE 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 (Z)-2-aminoethenethiol 'SYSTEMATIC NAME' ACDLabs 10.04 36730 TEE 2-aminoethenethiol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36730 TEE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . -3.049 . 3.370 . -2.907 . 2.038 -1.745 0.389 1 . 36730 TEE CB CB CB CB . C . . N 0 . . . 1 N N . . . . -2.922 . 1.439 . -4.349 . 0.991 0.418 0.143 2 . 36730 TEE CA CA CA CA . C . . N 0 . . . 1 N N . . . . -3.161 . 2.816 . -4.161 . 2.041 -0.388 0.341 3 . 36730 TEE SG SG SG SG . S . . N 0 . . . 1 N N . . . . . . . . . . 1.144 2.138 0.105 4 . 36730 TEE HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . -2.689 . 2.890 . -2.132 . 1.722 -2.257 -0.409 5 . 36730 TEE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . -2.123 . 3.150 . -2.539 . 2.353 -2.199 1.222 6 . 36730 TEE HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . -3.270 . 0.725 . -3.616 . 0.000 0.000 0.000 7 . 36730 TEE HA HA HA HA . H . . N 0 . . . 1 N N . . . . -4.194 . 2.503 . -4.293 . 3.040 0.009 0.486 8 . 36730 TEE HS HS HS HS . H . . N 0 . . . 1 N N . . . . 0.161 . -0.927 . -0.126 . -0.161 2.435 0.163 9 . 36730 TEE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 36730 TEE 2 . SING N HN1 N N 2 . 36730 TEE 3 . SING N HN2 N N 3 . 36730 TEE 4 . DOUB CB CA N N 4 . 36730 TEE 5 . SING CB SG N N 5 . 36730 TEE 6 . SING CB HB2 N N 6 . 36730 TEE 7 . SING CA HA N N 7 . 36730 TEE 8 . SING SG HS N N 8 . 36730 TEE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36730 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM rosinA1, CD3OH' _Sample.Aggregate_sample_number . _Sample.Solvent_system CD3OH _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 rosinA1 'natural abundance' 1 $assembly 1 $entity_1 . protein 1 . . mM . . . . 36730 1 2 CD3OH 'natural abundance' . . . . . solvent 100 . . % . . . . 36730 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36730 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 'ionic strength' 0 . 'Not defined' 36730 1 pH 7 . pH 36730 1 pressure 1 . atm 36730 1 temperature 298 . K 36730 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36730 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36730 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36730 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36730 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36730 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36730 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36730 _Software.ID 3 _Software.Type . _Software.Name Poky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Manthey, Tonelli, Clos II, Rahimi, Markley and Lee' . . 36730 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36730 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36730 _Software.ID 4 _Software.Type . _Software.Name Poky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Manthey, Tonelli, Clos II, Rahimi, Markley and Lee' . . 36730 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36730 4 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 36730 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36730 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 800 . . . 36730 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36730 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36730 1 2 '2D 1H-1H COSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36730 1 3 '2D 1H-1H NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36730 1 4 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36730 1 5 '2D 1H-13C HMBC' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36730 1 6 '2D 1H-15N HSQC' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36730 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36730 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details ; 1H was directly referenced to solvent 1H (CD3OD or CD3OH, 3.31 ppm) on the TMS scale; 13C was directly referenced to solvent 13C (CD3OD or CD3OH, 49.0 ppm) on the TMS scale; 15N was indirectly referenced. ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 methanol 'methyl carbons' . . . . ppm 49.0 internal direct 0.251449530 . . . . . 36730 1 H 1 methanol 'methyl protons' . . . . ppm 3.31 internal direct 1.0 . . . . . 36730 1 N 15 methanol 'methyl protons' . . . . ppm 3.31 internal indirect 0.101329118 . . . . . 36730 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36730 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36730 1 2 '2D 1H-1H COSY' 1 $sample_1 isotropic 36730 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36730 1 4 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36730 1 5 '2D 1H-13C HMBC' 1 $sample_1 isotropic 36730 1 6 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36730 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 PRO HA H 1 4.434 0.00 . 1 . . . . A 3 PRO HA . 36730 1 2 . 1 . 1 3 3 PRO HB2 H 1 2.368 0.00 . 1 . . . . A 3 PRO HB2 . 36730 1 3 . 1 . 1 3 3 PRO HB3 H 1 1.980 0.00 . 1 . . . . A 3 PRO HB3 . 36730 1 4 . 1 . 1 3 3 PRO HD2 H 1 3.724 0.01 . 1 . . . . A 3 PRO HD2 . 36730 1 5 . 1 . 1 3 3 PRO HD3 H 1 3.636 0.00 . 1 . . . . A 3 PRO HD3 . 36730 1 6 . 1 . 1 3 3 PRO HG2 H 1 2.039 0.00 . 1 . . . . A 3 PRO HG2 . 36730 1 7 . 1 . 1 3 3 PRO HG3 H 1 1.958 0.00 . 1 . . . . A 3 PRO HG3 . 36730 1 8 . 1 . 1 3 3 PRO C C 13 174.347 0.00 . 1 . . . . A 3 PRO C . 36730 1 9 . 1 . 1 3 3 PRO CA C 13 63.093 0.00 . 1 . . . . A 3 PRO CA . 36730 1 10 . 1 . 1 3 3 PRO CB C 13 30.498 0.00 . 1 . . . . A 3 PRO CB . 36730 1 11 . 1 . 1 3 3 PRO CD C 13 50.633 0.02 . 1 . . . . A 3 PRO CD . 36730 1 12 . 1 . 1 3 3 PRO CG C 13 25.875 0.01 . 1 . . . . A 3 PRO CG . 36730 1 13 . 1 . 1 4 4 DBU H H 1 8.623 0.00 . 1 . . . . A 4 DBU H . 36730 1 14 . 1 . 1 4 4 DBU HB H 1 6.582 0.00 . 1 . . . . A 4 DBU HB . 36730 1 15 . 1 . 1 4 4 DBU HG1 H 1 1.783 0.00 . 1 . . . . A 4 DBU HG1 . 36730 1 16 . 1 . 1 4 4 DBU HG2 H 1 1.783 0.00 . 1 . . . . A 4 DBU HG2 . 36730 1 17 . 1 . 1 4 4 DBU HG3 H 1 1.783 0.00 . 1 . . . . A 4 DBU HG3 . 36730 1 18 . 1 . 1 4 4 DBU C C 13 167.326 0.01 . 1 . . . . A 4 DBU C . 36730 1 19 . 1 . 1 4 4 DBU CB C 13 131.918 0.00 . 1 . . . . A 4 DBU CB . 36730 1 20 . 1 . 1 4 4 DBU CG C 13 12.722 0.02 . 1 . . . . A 4 DBU CG . 36730 1 21 . 1 . 1 5 5 LEU H H 1 8.005 0.00 . 1 . . . . A 5 LEU H . 36730 1 22 . 1 . 1 5 5 LEU HA H 1 4.346 0.00 . 1 . . . . A 5 LEU HA . 36730 1 23 . 1 . 1 5 5 LEU HB2 H 1 1.774 0.00 . 1 . . . . A 5 LEU HB2 . 36730 1 24 . 1 . 1 5 5 LEU HB3 H 1 1.620 0.01 . 1 . . . . A 5 LEU HB3 . 36730 1 25 . 1 . 1 5 5 LEU HD11 H 1 0.904 0.00 . 1 . . . . A 5 LEU HD11 . 36730 1 26 . 1 . 1 5 5 LEU HD12 H 1 0.904 0.00 . 1 . . . . A 5 LEU HD12 . 36730 1 27 . 1 . 1 5 5 LEU HD13 H 1 0.904 0.00 . 1 . . . . A 5 LEU HD13 . 36730 1 28 . 1 . 1 5 5 LEU HD21 H 1 0.869 0.00 . 1 . . . . A 5 LEU HD21 . 36730 1 29 . 1 . 1 5 5 LEU HD22 H 1 0.869 0.00 . 1 . . . . A 5 LEU HD22 . 36730 1 30 . 1 . 1 5 5 LEU HD23 H 1 0.869 0.00 . 1 . . . . A 5 LEU HD23 . 36730 1 31 . 1 . 1 5 5 LEU C C 13 174.867 0.00 . 1 . . . . A 5 LEU C . 36730 1 32 . 1 . 1 5 5 LEU CA C 13 54.427 0.00 . 1 . . . . A 5 LEU CA . 36730 1 33 . 1 . 1 5 5 LEU CB C 13 40.397 0.02 . 1 . . . . A 5 LEU CB . 36730 1 34 . 1 . 1 5 5 LEU CD1 C 13 23.069 0.00 . 1 . . . . A 5 LEU CD1 . 36730 1 35 . 1 . 1 5 5 LEU CD2 C 13 20.904 0.00 . 1 . . . . A 5 LEU CD2 . 36730 1 36 . 1 . 1 5 5 LEU N N 15 116.000 0.00 . 1 . . . . A 5 LEU N . 36730 1 37 . 1 . 1 6 6 DAL H H 1 7.862 0.00 . 1 . . . . A 6 DAL H . 36730 1 38 . 1 . 1 6 6 DAL HA H 1 4.578 0.00 . 1 . . . . A 6 DAL HA . 36730 1 39 . 1 . 1 6 6 DAL HB1 H 1 3.474 0.00 . 1 . . . . A 6 DAL HB1 . 36730 1 40 . 1 . 1 6 6 DAL HB2 H 1 2.885 0.00 . 1 . . . . A 6 DAL HB2 . 36730 1 41 . 1 . 1 6 6 DAL HB3 H 1 3.474 0.00 . 1 . . . . A 6 DAL HB3 . 36730 1 42 . 1 . 1 6 6 DAL C C 13 172.550 0.00 . 1 . . . . A 6 DAL C . 36730 1 43 . 1 . 1 6 6 DAL CA C 13 54.876 0.00 . 1 . . . . A 6 DAL CA . 36730 1 44 . 1 . 1 6 6 DAL CB C 13 32.564 0.00 . 1 . . . . A 6 DAL CB . 36730 1 45 . 1 . 1 6 6 DAL N N 15 112.231 0.00 . 1 . . . . A 6 DAL N . 36730 1 46 . 1 . 1 7 7 DBU H H 1 9.179 0.00 . 1 . . . . A 7 DBU H . 36730 1 47 . 1 . 1 7 7 DBU HB H 1 6.001 0.00 . 1 . . . . A 7 DBU HB . 36730 1 48 . 1 . 1 7 7 DBU HG1 H 1 1.844 0.00 . 1 . . . . A 7 DBU HG1 . 36730 1 49 . 1 . 1 7 7 DBU HG2 H 1 1.844 0.00 . 1 . . . . A 7 DBU HG2 . 36730 1 50 . 1 . 1 7 7 DBU HG3 H 1 1.844 0.00 . 1 . . . . A 7 DBU HG3 . 36730 1 51 . 1 . 1 7 7 DBU C C 13 169.673 0.04 . 1 . . . . A 7 DBU C . 36730 1 52 . 1 . 1 7 7 DBU CA C 13 131.816 0.00 . 1 . . . . A 7 DBU CA . 36730 1 53 . 1 . 1 7 7 DBU CB C 13 124.906 0.00 . 1 . . . . A 7 DBU CB . 36730 1 54 . 1 . 1 7 7 DBU CG C 13 12.038 0.00 . 1 . . . . A 7 DBU CG . 36730 1 55 . 1 . 1 7 7 DBU N N 15 122.446 0.00 . 1 . . . . A 7 DBU N . 36730 1 56 . 1 . 1 8 8 ALA H H 1 8.986 0.00 . 1 . . . . A 8 ALA H . 36730 1 57 . 1 . 1 8 8 ALA HA H 1 4.079 0.00 . 1 . . . . A 8 ALA HA . 36730 1 58 . 1 . 1 8 8 ALA HB1 H 1 1.499 0.00 . 1 . . . . A 8 ALA HB1 . 36730 1 59 . 1 . 1 8 8 ALA HB2 H 1 1.499 0.00 . 1 . . . . A 8 ALA HB2 . 36730 1 60 . 1 . 1 8 8 ALA HB3 H 1 1.499 0.00 . 1 . . . . A 8 ALA HB3 . 36730 1 61 . 1 . 1 8 8 ALA C C 13 177.688 0.04 . 1 . . . . A 8 ALA C . 36730 1 62 . 1 . 1 8 8 ALA CA C 13 53.565 0.03 . 1 . . . . A 8 ALA CA . 36730 1 63 . 1 . 1 8 8 ALA CB C 13 16.595 0.00 . 1 . . . . A 8 ALA CB . 36730 1 64 . 1 . 1 8 8 ALA N N 15 124.427 0.00 . 1 . . . . A 8 ALA N . 36730 1 65 . 1 . 1 9 9 VAL H H 1 7.682 0.00 . 1 . . . . A 9 VAL H . 36730 1 66 . 1 . 1 9 9 VAL HA H 1 3.755 0.00 . 1 . . . . A 9 VAL HA . 36730 1 67 . 1 . 1 9 9 VAL HB H 1 2.367 0.00 . 1 . . . . A 9 VAL HB . 36730 1 68 . 1 . 1 9 9 VAL HG11 H 1 1.044 0.00 . 1 . . . . A 9 VAL HG11 . 36730 1 69 . 1 . 1 9 9 VAL HG12 H 1 1.044 0.00 . 1 . . . . A 9 VAL HG12 . 36730 1 70 . 1 . 1 9 9 VAL HG13 H 1 1.044 0.00 . 1 . . . . A 9 VAL HG13 . 36730 1 71 . 1 . 1 9 9 VAL HG21 H 1 1.127 0.00 . 1 . . . . A 9 VAL HG21 . 36730 1 72 . 1 . 1 9 9 VAL HG22 H 1 1.127 0.00 . 1 . . . . A 9 VAL HG22 . 36730 1 73 . 1 . 1 9 9 VAL HG23 H 1 1.127 0.00 . 1 . . . . A 9 VAL HG23 . 36730 1 74 . 1 . 1 9 9 VAL C C 13 175.839 0.00 . 1 . . . . A 9 VAL C . 36730 1 75 . 1 . 1 9 9 VAL CA C 13 64.537 0.00 . 1 . . . . A 9 VAL CA . 36730 1 76 . 1 . 1 9 9 VAL CB C 13 29.917 0.00 . 1 . . . . A 9 VAL CB . 36730 1 77 . 1 . 1 9 9 VAL CG1 C 13 19.099 0.00 . 1 . . . . A 9 VAL CG1 . 36730 1 78 . 1 . 1 9 9 VAL CG2 C 13 20.283 0.00 . 1 . . . . A 9 VAL CG2 . 36730 1 79 . 1 . 1 9 9 VAL N N 15 116.269 0.00 . 1 . . . . A 9 VAL N . 36730 1 80 . 1 . 1 10 10 CYS H H 1 7.691 0.00 . 1 . . . . A 10 CYS H . 36730 1 81 . 1 . 1 10 10 CYS HA H 1 4.018 0.00 . 1 . . . . A 10 CYS HA . 36730 1 82 . 1 . 1 10 10 CYS HB2 H 1 2.986 0.00 . 1 . . . . A 10 CYS HB2 . 36730 1 83 . 1 . 1 10 10 CYS HB3 H 1 2.947 0.00 . 1 . . . . A 10 CYS HB3 . 36730 1 84 . 1 . 1 10 10 CYS C C 13 174.112 0.00 . 1 . . . . A 10 CYS C . 36730 1 85 . 1 . 1 10 10 CYS CA C 13 60.154 0.00 . 1 . . . . A 10 CYS CA . 36730 1 86 . 1 . 1 10 10 CYS CB C 13 32.034 0.00 . 1 . . . . A 10 CYS CB . 36730 1 87 . 1 . 1 10 10 CYS N N 15 119.878 0.00 . 1 . . . . A 10 CYS N . 36730 1 88 . 1 . 1 11 11 ALA H H 1 8.217 0.00 . 1 . . . . A 11 ALA H . 36730 1 89 . 1 . 1 11 11 ALA HA H 1 3.927 0.00 . 1 . . . . A 11 ALA HA . 36730 1 90 . 1 . 1 11 11 ALA HB1 H 1 1.436 0.00 . 1 . . . . A 11 ALA HB1 . 36730 1 91 . 1 . 1 11 11 ALA HB2 H 1 1.436 0.00 . 1 . . . . A 11 ALA HB2 . 36730 1 92 . 1 . 1 11 11 ALA HB3 H 1 1.436 0.00 . 1 . . . . A 11 ALA HB3 . 36730 1 93 . 1 . 1 11 11 ALA C C 13 176.905 0.03 . 1 . . . . A 11 ALA C . 36730 1 94 . 1 . 1 11 11 ALA CA C 13 53.878 0.00 . 1 . . . . A 11 ALA CA . 36730 1 95 . 1 . 1 11 11 ALA CB C 13 16.102 0.00 . 1 . . . . A 11 ALA CB . 36730 1 96 . 1 . 1 11 11 ALA N N 15 120.263 0.00 . 1 . . . . A 11 ALA N . 36730 1 97 . 1 . 1 12 12 DAL H H 1 8.418 0.00 . 1 . . . . A 12 DAL H . 36730 1 98 . 1 . 1 12 12 DAL HA H 1 3.966 0.00 . 1 . . . . A 12 DAL HA . 36730 1 99 . 1 . 1 12 12 DAL HB1 H 1 1.460 0.00 . 1 . . . . A 12 DAL HB1 . 36730 1 100 . 1 . 1 12 12 DAL HB2 H 1 1.460 0.00 . 1 . . . . A 12 DAL HB2 . 36730 1 101 . 1 . 1 12 12 DAL HB3 H 1 1.460 0.00 . 1 . . . . A 12 DAL HB3 . 36730 1 102 . 1 . 1 12 12 DAL C C 13 174.215 0.03 . 1 . . . . A 12 DAL C . 36730 1 103 . 1 . 1 12 12 DAL CA C 13 50.377 0.01 . 1 . . . . A 12 DAL CA . 36730 1 104 . 1 . 1 12 12 DAL CB C 13 14.675 0.00 . 1 . . . . A 12 DAL CB . 36730 1 105 . 1 . 1 12 12 DAL N N 15 117.193 0.00 . 1 . . . . A 12 DAL N . 36730 1 106 . 1 . 1 13 13 ALA H H 1 8.092 0.00 . 1 . . . . A 13 ALA H . 36730 1 107 . 1 . 1 13 13 ALA HA H 1 4.073 0.00 . 1 . . . . A 13 ALA HA . 36730 1 108 . 1 . 1 13 13 ALA HB1 H 1 1.519 0.00 . 1 . . . . A 13 ALA HB1 . 36730 1 109 . 1 . 1 13 13 ALA HB2 H 1 1.519 0.00 . 1 . . . . A 13 ALA HB2 . 36730 1 110 . 1 . 1 13 13 ALA HB3 H 1 1.519 0.00 . 1 . . . . A 13 ALA HB3 . 36730 1 111 . 1 . 1 13 13 ALA C C 13 177.385 0.03 . 1 . . . . A 13 ALA C . 36730 1 112 . 1 . 1 13 13 ALA CA C 13 53.954 0.04 . 1 . . . . A 13 ALA CA . 36730 1 113 . 1 . 1 13 13 ALA CB C 13 16.360 0.00 . 1 . . . . A 13 ALA CB . 36730 1 114 . 1 . 1 13 13 ALA N N 15 121.935 0.00 . 1 . . . . A 13 ALA N . 36730 1 115 . 1 . 1 14 14 VAL H H 1 7.910 0.00 . 1 . . . . A 14 VAL H . 36730 1 116 . 1 . 1 14 14 VAL HA H 1 3.507 0.00 . 1 . . . . A 14 VAL HA . 36730 1 117 . 1 . 1 14 14 VAL HB H 1 2.178 0.00 . 1 . . . . A 14 VAL HB . 36730 1 118 . 1 . 1 14 14 VAL HG11 H 1 0.924 0.00 . 1 . . . . A 14 VAL HG11 . 36730 1 119 . 1 . 1 14 14 VAL HG12 H 1 0.924 0.00 . 1 . . . . A 14 VAL HG12 . 36730 1 120 . 1 . 1 14 14 VAL HG13 H 1 0.924 0.00 . 1 . . . . A 14 VAL HG13 . 36730 1 121 . 1 . 1 14 14 VAL HG21 H 1 1.050 0.00 . 1 . . . . A 14 VAL HG21 . 36730 1 122 . 1 . 1 14 14 VAL HG22 H 1 1.050 0.00 . 1 . . . . A 14 VAL HG22 . 36730 1 123 . 1 . 1 14 14 VAL HG23 H 1 1.050 0.00 . 1 . . . . A 14 VAL HG23 . 36730 1 124 . 1 . 1 14 14 VAL C C 13 174.551 0.06 . 1 . . . . A 14 VAL C . 36730 1 125 . 1 . 1 14 14 VAL CA C 13 64.788 0.00 . 1 . . . . A 14 VAL CA . 36730 1 126 . 1 . 1 14 14 VAL CB C 13 30.124 0.00 . 1 . . . . A 14 VAL CB . 36730 1 127 . 1 . 1 14 14 VAL CG1 C 13 19.181 0.00 . 1 . . . . A 14 VAL CG1 . 36730 1 128 . 1 . 1 14 14 VAL CG2 C 13 20.716 0.00 . 1 . . . . A 14 VAL CG2 . 36730 1 129 . 1 . 1 14 14 VAL N N 15 117.259 0.00 . 1 . . . . A 14 VAL N . 36730 1 130 . 1 . 1 15 15 DAL H H 1 8.556 0.00 . 1 . . . . A 15 DAL H . 36730 1 131 . 1 . 1 15 15 DAL HA H 1 3.919 0.00 . 1 . . . . A 15 DAL HA . 36730 1 132 . 1 . 1 15 15 DAL HB1 H 1 1.423 0.00 . 1 . . . . A 15 DAL HB1 . 36730 1 133 . 1 . 1 15 15 DAL HB2 H 1 1.423 0.00 . 1 . . . . A 15 DAL HB2 . 36730 1 134 . 1 . 1 15 15 DAL HB3 H 1 1.423 0.00 . 1 . . . . A 15 DAL HB3 . 36730 1 135 . 1 . 1 15 15 DAL C C 13 175.186 0.00 . 1 . . . . A 15 DAL C . 36730 1 136 . 1 . 1 15 15 DAL CA C 13 50.216 0.01 . 1 . . . . A 15 DAL CA . 36730 1 137 . 1 . 1 15 15 DAL CB C 13 14.716 0.00 . 1 . . . . A 15 DAL CB . 36730 1 138 . 1 . 1 15 15 DAL N N 15 119.200 0.00 . 1 . . . . A 15 DAL N . 36730 1 139 . 1 . 1 16 16 VAL H H 1 8.590 0.00 . 1 . . . . A 16 VAL H . 36730 1 140 . 1 . 1 16 16 VAL HA H 1 3.736 0.00 . 1 . . . . A 16 VAL HA . 36730 1 141 . 1 . 1 16 16 VAL HB H 1 2.377 0.00 . 1 . . . . A 16 VAL HB . 36730 1 142 . 1 . 1 16 16 VAL HG11 H 1 1.050 0.00 . 1 . . . . A 16 VAL HG11 . 36730 1 143 . 1 . 1 16 16 VAL HG12 H 1 1.050 0.00 . 1 . . . . A 16 VAL HG12 . 36730 1 144 . 1 . 1 16 16 VAL HG13 H 1 1.050 0.00 . 1 . . . . A 16 VAL HG13 . 36730 1 145 . 1 . 1 16 16 VAL HG21 H 1 1.170 0.00 . 1 . . . . A 16 VAL HG21 . 36730 1 146 . 1 . 1 16 16 VAL HG22 H 1 1.170 0.00 . 1 . . . . A 16 VAL HG22 . 36730 1 147 . 1 . 1 16 16 VAL HG23 H 1 1.170 0.00 . 1 . . . . A 16 VAL HG23 . 36730 1 148 . 1 . 1 16 16 VAL C C 13 175.942 0.04 . 1 . . . . A 16 VAL C . 36730 1 149 . 1 . 1 16 16 VAL CA C 13 65.691 0.00 . 1 . . . . A 16 VAL CA . 36730 1 150 . 1 . 1 16 16 VAL CB C 13 30.044 0.00 . 1 . . . . A 16 VAL CB . 36730 1 151 . 1 . 1 16 16 VAL CG1 C 13 19.178 0.00 . 1 . . . . A 16 VAL CG1 . 36730 1 152 . 1 . 1 16 16 VAL CG2 C 13 20.873 0.00 . 1 . . . . A 16 VAL CG2 . 36730 1 153 . 1 . 1 16 16 VAL N N 15 119.775 0.00 . 1 . . . . A 16 VAL N . 36730 1 154 . 1 . 1 17 17 DBU H H 1 9.479 0.00 . 1 . . . . A 17 DBU H . 36730 1 155 . 1 . 1 17 17 DBU HB H 1 6.242 0.00 . 1 . . . . A 17 DBU HB . 36730 1 156 . 1 . 1 17 17 DBU HG1 H 1 1.848 0.00 . 1 . . . . A 17 DBU HG1 . 36730 1 157 . 1 . 1 17 17 DBU HG2 H 1 1.848 0.00 . 1 . . . . A 17 DBU HG2 . 36730 1 158 . 1 . 1 17 17 DBU HG3 H 1 1.848 0.00 . 1 . . . . A 17 DBU HG3 . 36730 1 159 . 1 . 1 17 17 DBU C C 13 170.142 0.03 . 1 . . . . A 17 DBU C . 36730 1 160 . 1 . 1 17 17 DBU CA C 13 132.468 0.12 . 1 . . . . A 17 DBU CA . 36730 1 161 . 1 . 1 17 17 DBU CB C 13 127.392 0.00 . 1 . . . . A 17 DBU CB . 36730 1 162 . 1 . 1 17 17 DBU CG C 13 12.267 0.01 . 1 . . . . A 17 DBU CG . 36730 1 163 . 1 . 1 17 17 DBU N N 15 121.875 0.00 . 1 . . . . A 17 DBU N . 36730 1 164 . 1 . 1 18 18 VAL H H 1 8.535 0.00 . 1 . . . . A 18 VAL H . 36730 1 165 . 1 . 1 18 18 VAL HA H 1 3.902 0.00 . 1 . . . . A 18 VAL HA . 36730 1 166 . 1 . 1 18 18 VAL HB H 1 2.351 0.00 . 1 . . . . A 18 VAL HB . 36730 1 167 . 1 . 1 18 18 VAL HG11 H 1 1.058 0.00 . 1 . . . . A 18 VAL HG11 . 36730 1 168 . 1 . 1 18 18 VAL HG12 H 1 1.058 0.00 . 1 . . . . A 18 VAL HG12 . 36730 1 169 . 1 . 1 18 18 VAL HG13 H 1 1.058 0.00 . 1 . . . . A 18 VAL HG13 . 36730 1 170 . 1 . 1 18 18 VAL HG21 H 1 1.119 0.00 . 1 . . . . A 18 VAL HG21 . 36730 1 171 . 1 . 1 18 18 VAL HG22 H 1 1.119 0.00 . 1 . . . . A 18 VAL HG22 . 36730 1 172 . 1 . 1 18 18 VAL HG23 H 1 1.119 0.00 . 1 . . . . A 18 VAL HG23 . 36730 1 173 . 1 . 1 18 18 VAL C C 13 175.098 0.00 . 1 . . . . A 18 VAL C . 36730 1 174 . 1 . 1 18 18 VAL CA C 13 65.313 0.00 . 1 . . . . A 18 VAL CA . 36730 1 175 . 1 . 1 18 18 VAL CB C 13 30.005 0.00 . 1 . . . . A 18 VAL CB . 36730 1 176 . 1 . 1 18 18 VAL CG1 C 13 19.621 0.00 . 1 . . . . A 18 VAL CG1 . 36730 1 177 . 1 . 1 18 18 VAL CG2 C 13 21.078 0.00 . 1 . . . . A 18 VAL CG2 . 36730 1 178 . 1 . 1 18 18 VAL N N 15 120.616 0.00 . 1 . . . . A 18 VAL N . 36730 1 179 . 1 . 1 19 19 ALA H H 1 8.307 0.00 . 1 . . . . A 19 ALA H . 36730 1 180 . 1 . 1 19 19 ALA HA H 1 4.175 0.00 . 1 . . . . A 19 ALA HA . 36730 1 181 . 1 . 1 19 19 ALA HB1 H 1 1.703 0.00 . 1 . . . . A 19 ALA HB1 . 36730 1 182 . 1 . 1 19 19 ALA HB2 H 1 1.703 0.00 . 1 . . . . A 19 ALA HB2 . 36730 1 183 . 1 . 1 19 19 ALA HB3 H 1 1.703 0.00 . 1 . . . . A 19 ALA HB3 . 36730 1 184 . 1 . 1 19 19 ALA C C 13 177.116 0.06 . 1 . . . . A 19 ALA C . 36730 1 185 . 1 . 1 19 19 ALA CA C 13 54.163 0.01 . 1 . . . . A 19 ALA CA . 36730 1 186 . 1 . 1 19 19 ALA CB C 13 15.829 0.00 . 1 . . . . A 19 ALA CB . 36730 1 187 . 1 . 1 19 19 ALA N N 15 122.585 0.00 . 1 . . . . A 19 ALA N . 36730 1 188 . 1 . 1 20 20 DBB H H 1 9.310 0.00 . 1 . . . . A 20 DBB H . 36730 1 189 . 1 . 1 20 20 DBB HA H 1 3.466 0.00 . 1 . . . . A 20 DBB HA . 36730 1 190 . 1 . 1 20 20 DBB HB2 H 1 3.638 0.00 . 1 . . . . A 20 DBB HB2 . 36730 1 191 . 1 . 1 20 20 DBB HG1 H 1 1.287 0.00 . 1 . . . . A 20 DBB HG1 . 36730 1 192 . 1 . 1 20 20 DBB HG2 H 1 1.287 0.00 . 1 . . . . A 20 DBB HG2 . 36730 1 193 . 1 . 1 20 20 DBB HG3 H 1 1.287 0.00 . 1 . . . . A 20 DBB HG3 . 36730 1 194 . 1 . 1 20 20 DBB C C 13 173.062 0.08 . 1 . . . . A 20 DBB C . 36730 1 195 . 1 . 1 20 20 DBB CA C 13 57.111 0.01 . 1 . . . . A 20 DBB CA . 36730 1 196 . 1 . 1 20 20 DBB CB C 13 42.881 0.02 . 1 . . . . A 20 DBB CB . 36730 1 197 . 1 . 1 20 20 DBB CG C 13 19.990 0.00 . 1 . . . . A 20 DBB CG . 36730 1 198 . 1 . 1 20 20 DBB N N 15 113.630 0.00 . 1 . . . . A 20 DBB N . 36730 1 199 . 1 . 1 21 21 TRP H H 1 8.187 0.00 . 1 . . . . A 21 TRP H . 36730 1 200 . 1 . 1 21 21 TRP HA H 1 4.367 0.00 . 1 . . . . A 21 TRP HA . 36730 1 201 . 1 . 1 21 21 TRP HB2 H 1 3.420 0.00 . 1 . . . . A 21 TRP HB2 . 36730 1 202 . 1 . 1 21 21 TRP HB3 H 1 3.511 0.00 . 1 . . . . A 21 TRP HB3 . 36730 1 203 . 1 . 1 21 21 TRP HD1 H 1 6.934 0.00 . 1 . . . . A 21 TRP HD1 . 36730 1 204 . 1 . 1 21 21 TRP HE1 H 1 10.271 0.00 . 1 . . . . A 21 TRP HE1 . 36730 1 205 . 1 . 1 21 21 TRP HE3 H 1 7.573 0.00 . 1 . . . . A 21 TRP HE3 . 36730 1 206 . 1 . 1 21 21 TRP HH2 H 1 7.060 0.00 . 1 . . . . A 21 TRP HH2 . 36730 1 207 . 1 . 1 21 21 TRP HZ2 H 1 7.296 0.00 . 1 . . . . A 21 TRP HZ2 . 36730 1 208 . 1 . 1 21 21 TRP HZ3 H 1 6.968 0.00 . 1 . . . . A 21 TRP HZ3 . 36730 1 209 . 1 . 1 21 21 TRP C C 13 176.231 0.00 . 1 . . . . A 21 TRP C . 36730 1 210 . 1 . 1 21 21 TRP CA C 13 59.786 0.00 . 1 . . . . A 21 TRP CA . 36730 1 211 . 1 . 1 21 21 TRP CB C 13 27.685 0.01 . 1 . . . . A 21 TRP CB . 36730 1 212 . 1 . 1 21 21 TRP CD1 C 13 124.662 0.00 . 1 . . . . A 21 TRP CD1 . 36730 1 213 . 1 . 1 21 21 TRP CD2 C 13 128.353 0.01 . 1 . . . . A 21 TRP CD2 . 36730 1 214 . 1 . 1 21 21 TRP CE2 C 13 137.674 0.02 . 1 . . . . A 21 TRP CE2 . 36730 1 215 . 1 . 1 21 21 TRP CE3 C 13 118.638 0.00 . 1 . . . . A 21 TRP CE3 . 36730 1 216 . 1 . 1 21 21 TRP CG C 13 109.553 0.02 . 1 . . . . A 21 TRP CG . 36730 1 217 . 1 . 1 21 21 TRP CH2 C 13 121.827 0.00 . 1 . . . . A 21 TRP CH2 . 36730 1 218 . 1 . 1 21 21 TRP CZ2 C 13 111.918 0.00 . 1 . . . . A 21 TRP CZ2 . 36730 1 219 . 1 . 1 21 21 TRP CZ3 C 13 119.335 0.00 . 1 . . . . A 21 TRP CZ3 . 36730 1 220 . 1 . 1 21 21 TRP N N 15 123.797 0.00 . 1 . . . . A 21 TRP N . 36730 1 221 . 1 . 1 21 21 TRP NE1 N 15 127.808 0.00 . 1 . . . . A 21 TRP NE1 . 36730 1 222 . 1 . 1 22 22 TYR H H 1 8.771 0.00 . 1 . . . . A 22 TYR H . 36730 1 223 . 1 . 1 22 22 TYR HA H 1 3.748 0.00 . 1 . . . . A 22 TYR HA . 36730 1 224 . 1 . 1 22 22 TYR HB2 H 1 2.877 0.00 . 1 . . . . A 22 TYR HB2 . 36730 1 225 . 1 . 1 22 22 TYR HB3 H 1 2.627 0.00 . 1 . . . . A 22 TYR HB3 . 36730 1 226 . 1 . 1 22 22 TYR HD1 H 1 6.612 0.00 . 3 . . . . A 22 TYR HD1 . 36730 1 227 . 1 . 1 22 22 TYR HD2 H 1 6.612 0.00 . 3 . . . . A 22 TYR HD2 . 36730 1 228 . 1 . 1 22 22 TYR HE1 H 1 6.562 0.00 . 3 . . . . A 22 TYR HE1 . 36730 1 229 . 1 . 1 22 22 TYR HE2 H 1 6.562 0.00 . 3 . . . . A 22 TYR HE2 . 36730 1 230 . 1 . 1 22 22 TYR C C 13 174.987 0.03 . 1 . . . . A 22 TYR C . 36730 1 231 . 1 . 1 22 22 TYR CA C 13 60.488 0.00 . 1 . . . . A 22 TYR CA . 36730 1 232 . 1 . 1 22 22 TYR CB C 13 37.356 0.02 . 1 . . . . A 22 TYR CB . 36730 1 233 . 1 . 1 22 22 TYR CD1 C 13 130.774 0.00 . 3 . . . . A 22 TYR CD1 . 36730 1 234 . 1 . 1 22 22 TYR CD2 C 13 130.774 0.00 . 3 . . . . A 22 TYR CD2 . 36730 1 235 . 1 . 1 22 22 TYR CE1 C 13 115.808 0.00 . 3 . . . . A 22 TYR CE1 . 36730 1 236 . 1 . 1 22 22 TYR CE2 C 13 115.808 0.00 . 3 . . . . A 22 TYR CE2 . 36730 1 237 . 1 . 1 22 22 TYR CG C 13 128.536 0.00 . 1 . . . . A 22 TYR CG . 36730 1 238 . 1 . 1 22 22 TYR CZ C 13 156.795 0.00 . 1 . . . . A 22 TYR CZ . 36730 1 239 . 1 . 1 22 22 TYR N N 15 117.390 0.00 . 1 . . . . A 22 TYR N . 36730 1 240 . 1 . 1 23 23 TYR H H 1 8.391 0.00 . 1 . . . . A 23 TYR H . 36730 1 241 . 1 . 1 23 23 TYR HA H 1 4.495 0.00 . 1 . . . . A 23 TYR HA . 36730 1 242 . 1 . 1 23 23 TYR HB2 H 1 2.704 0.00 . 1 . . . . A 23 TYR HB2 . 36730 1 243 . 1 . 1 23 23 TYR HB3 H 1 3.209 0.01 . 1 . . . . A 23 TYR HB3 . 36730 1 244 . 1 . 1 23 23 TYR HD1 H 1 7.279 0.00 . 3 . . . . A 23 TYR HD1 . 36730 1 245 . 1 . 1 23 23 TYR HD2 H 1 7.279 0.00 . 3 . . . . A 23 TYR HD2 . 36730 1 246 . 1 . 1 23 23 TYR HE1 H 1 6.749 0.00 . 3 . . . . A 23 TYR HE1 . 36730 1 247 . 1 . 1 23 23 TYR HE2 H 1 6.749 0.00 . 3 . . . . A 23 TYR HE2 . 36730 1 248 . 1 . 1 23 23 TYR C C 13 174.378 0.01 . 1 . . . . A 23 TYR C . 36730 1 249 . 1 . 1 23 23 TYR CA C 13 56.656 0.00 . 1 . . . . A 23 TYR CA . 36730 1 250 . 1 . 1 23 23 TYR CB C 13 36.386 0.02 . 1 . . . . A 23 TYR CB . 36730 1 251 . 1 . 1 23 23 TYR CD1 C 13 131.003 0.00 . 3 . . . . A 23 TYR CD1 . 36730 1 252 . 1 . 1 23 23 TYR CD2 C 13 131.003 0.00 . 3 . . . . A 23 TYR CD2 . 36730 1 253 . 1 . 1 23 23 TYR CE1 C 13 115.617 0.00 . 1 . . . . A 23 TYR CE1 . 36730 1 254 . 1 . 1 23 23 TYR CE2 C 13 115.676 0.00 . 1 . . . . A 23 TYR CE2 . 36730 1 255 . 1 . 1 23 23 TYR CG C 13 129.999 0.00 . 1 . . . . A 23 TYR CG . 36730 1 256 . 1 . 1 23 23 TYR CZ C 13 157.065 0.01 . 1 . . . . A 23 TYR CZ . 36730 1 257 . 1 . 1 23 23 TYR N N 15 111.144 0.00 . 1 . . . . A 23 TYR N . 36730 1 258 . 1 . 1 24 24 GLY H H 1 7.775 0.00 . 1 . . . . A 24 GLY H . 36730 1 259 . 1 . 1 24 24 GLY HA2 H 1 3.913 0.00 . 2 . . . . A 24 GLY HA2 . 36730 1 260 . 1 . 1 24 24 GLY HA3 H 1 3.913 0.00 . 2 . . . . A 24 GLY HA3 . 36730 1 261 . 1 . 1 24 24 GLY C C 13 170.213 0.00 . 1 . . . . A 24 GLY C . 36730 1 262 . 1 . 1 24 24 GLY CA C 13 45.797 0.00 . 1 . . . . A 24 GLY CA . 36730 1 263 . 1 . 1 24 24 GLY N N 15 107.988 0.00 . 1 . . . . A 24 GLY N . 36730 1 264 . 1 . 1 25 25 TEE HA H 1 7.227 0.00 . 1 . . . . A 25 TEE HA . 36730 1 265 . 1 . 1 25 25 TEE HB2 H 1 5.452 0.00 . 1 . . . . A 25 TEE HB2 . 36730 1 266 . 1 . 1 25 25 TEE HN1 H 1 10.699 0.00 . 1 . . . . A 25 TEE HN1 . 36730 1 267 . 1 . 1 25 25 TEE CA C 13 135.335 0.00 . 1 . . . . A 25 TEE CA . 36730 1 268 . 1 . 1 25 25 TEE CB C 13 98.815 0.00 . 1 . . . . A 25 TEE CB . 36730 1 269 . 1 . 1 25 25 TEE N N 15 134.224 0.00 . 1 . . . . A 25 TEE N . 36730 1 stop_ save_