data_36412 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36412 _Entry.Title ; SIB1, an effector of Colletotrichum orbiculare ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-08 _Entry.Accession_date 2021-12-20 _Entry.Last_release_date 2021-12-20 _Entry.Original_release_date 2021-12-20 _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 M. Mori M. . . . 36412 2 S. Ohki S. . . . 36412 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'STRUCTURE FROM CYANA 2.1' . 36412 TOXIN . 36412 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36412 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 47 36412 '1H chemical shifts' 103 36412 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 . . 2025-10-26 . original BMRB . 36412 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36391 'plant peptide hormone' 36412 PDB 7EAU 'BMRB Entry Tracking System' 36412 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36412 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34756891 _Citation.DOI 10.1016/j.jbc.2021.101370 _Citation.Full_citation . _Citation.Title ; Fungal effector SIB1 of Colletotrichum orbiculare has unique structural features and can suppress plant immunity in Nicotiana benthamiana. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 297 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0021-9258 _Citation.Journal_CSD 0353 _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 101370 _Citation.Page_last 101370 _Citation.Year 2021 _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 Ru Zhang R. . . . 36412 1 2 Noriyoshi Isozumi N. . . . 36412 1 3 Masashi Mori M. . . . 36412 1 4 Ryuta Okuta R. . . . 36412 1 5 Suthitar Singkaravanit-Ogawa S. . . . 36412 1 6 Tomohiro Imamura T. . . . 36412 1 7 Jun-Ichi Kurita J. I. . . 36412 1 8 Pamela Gan P. . . . 36412 1 9 Ken Shirasu K. . . . 36412 1 10 Shinya Ohki S. . . . 36412 1 11 Yoshitaka Takano Y. . . . 36412 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36412 _Assembly.ID 1 _Assembly.Name SIN1 _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 disulfide bound' _Assembly.Molecular_mass 5046.589 _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 . . . . . . 36412 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 sing . 1 entity_1 1 CYS 5 5 SG . 1 entity_1 1 CYS 11 11 SG . . A 5 CYS SG . . A 11 CYS SG 36412 1 2 disulfide sing . 1 entity_1 1 CYS 22 22 SG . 1 entity_1 1 CYS 27 27 SG . . A 22 CYS SG . . A 27 CYS SG 36412 1 3 disulfide sing . 1 entity_1 1 CYS 35 35 SG . 1 entity_1 1 CYS 48 48 SG . . A 35 CYS SG . . A 48 CYS SG 36412 1 4 covalent sing . 1 entity_1 1 PCA 1 1 C . 1 entity_1 1 GLU 2 2 N . . A 1 PCA C . . A 2 GLU N 36412 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 . CYS 5 5 HG A 5 CYS HG 36412 1 2 . 1 . CYS 11 11 HG A 11 CYS HG 36412 1 3 . 1 . CYS 22 22 HG A 22 CYS HG 36412 1 4 . 1 . CYS 27 27 HG A 27 CYS HG 36412 1 5 . 1 . CYS 35 35 HG A 35 CYS HG 36412 1 6 . 1 . CYS 48 48 HG A 48 CYS HG 36412 1 7 . 1 . PCA 1 1 OXT A 1 PCA OXT 36412 1 8 . 1 . GLU 2 2 H2 A 2 GLU H2 36412 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 PCA 1 . A 1 PCA . start . . 36412 1 . 1 1 10 GLU 10 . A 10 GLU . middle . . 36412 1 . 1 1 11 CYS 11 . A 11 CYS . middle . . 36412 1 . 1 1 12 GLN 12 . A 12 GLN . middle . . 36412 1 . 1 1 13 GLU 13 . A 13 GLU . middle . . 36412 1 . 1 1 14 ASN 14 . A 14 ASN . middle . . 36412 1 . 1 1 15 THR 15 . A 15 THR . middle . . 36412 1 . 1 1 16 SER 16 . A 16 SER . middle . . 36412 1 . 1 1 17 GLY 17 . A 17 GLY . middle no . 36412 1 . 1 1 18 VAL 18 . A 18 VAL . middle . . 36412 1 . 1 1 19 LYS 19 . A 19 LYS . middle . . 36412 1 . 1 1 2 GLU 2 . A 2 GLU . middle . . 36412 1 . 1 1 20 LEU 20 . A 20 LEU . middle . . 36412 1 . 1 1 21 PHE 21 . A 21 PHE . middle . . 36412 1 . 1 1 22 CYS 22 . A 22 CYS . middle . . 36412 1 . 1 1 23 THR 23 . A 23 THR . middle . . 36412 1 . 1 1 24 SER 24 . A 24 SER . middle . . 36412 1 . 1 1 25 GLY 25 . A 25 GLY . middle no . 36412 1 . 1 1 26 SER 26 . A 26 SER . middle . . 36412 1 . 1 1 27 CYS 27 . A 27 CYS . middle . . 36412 1 . 1 1 28 ALA 28 . A 28 ALA . middle . . 36412 1 . 1 1 29 LYS 29 . A 29 LYS . middle . . 36412 1 . 1 1 3 GLY 3 . A 3 GLY . middle no . 36412 1 . 1 1 30 LYS 30 . A 30 LYS . middle . . 36412 1 . 1 1 31 GLU 31 . A 31 GLU . middle . . 36412 1 . 1 1 32 GLY 32 . A 32 GLY . middle no . 36412 1 . 1 1 33 GLN 33 . A 33 GLN . middle . . 36412 1 . 1 1 34 ALA 34 . A 34 ALA . middle . . 36412 1 . 1 1 35 CYS 35 . A 35 CYS . middle . . 36412 1 . 1 1 36 THR 36 . A 36 THR . middle . . 36412 1 . 1 1 37 ARG 37 . A 37 ARG . middle . . 36412 1 . 1 1 38 ASN 38 . A 38 ASN . middle . . 36412 1 . 1 1 39 GLY 39 . A 39 GLY . middle no . 36412 1 . 1 1 4 LYS 4 . A 4 LYS . middle . . 36412 1 . 1 1 40 PRO 40 . A 40 PRO . middle no . 36412 1 . 1 1 41 GLY 41 . A 41 GLY . middle no . 36412 1 . 1 1 42 SER 42 . A 42 SER . middle . . 36412 1 . 1 1 43 SER 43 . A 43 SER . middle . . 36412 1 . 1 1 44 ASN 44 . A 44 ASN . middle . . 36412 1 . 1 1 45 SER 45 . A 45 SER . middle . . 36412 1 . 1 1 46 ALA 46 . A 46 ALA . middle . . 36412 1 . 1 1 47 SER 47 . A 47 SER . middle . . 36412 1 . 1 1 48 CYS 48 . A 48 CYS . middle . . 36412 1 . 1 1 49 PRO 49 . A 49 PRO . middle no . 36412 1 . 1 1 5 CYS 5 . A 5 CYS . middle . . 36412 1 . 1 1 50 LYS 50 . A 50 LYS . end . . 36412 1 . 1 1 6 THR 6 . A 6 THR . middle . . 36412 1 . 1 1 7 ALA 7 . A 7 ALA . middle . . 36412 1 . 1 1 8 LYS 8 . A 8 LYS . middle . . 36412 1 . 1 1 9 GLY 9 . A 9 GLY . middle no . 36412 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36412 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SIB1 _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 ; XEGKCTAKGECQENTSGVKL FCTSGSCAKKEGQACTRNGP GSSNSASCPK ; _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 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5046.589 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 PCA $chem_comp_PCA 36412 1 2 2 GLU . 36412 1 3 3 GLY . 36412 1 4 4 LYS . 36412 1 5 5 CYS . 36412 1 6 6 THR . 36412 1 7 7 ALA . 36412 1 8 8 LYS . 36412 1 9 9 GLY . 36412 1 10 10 GLU . 36412 1 11 11 CYS . 36412 1 12 12 GLN . 36412 1 13 13 GLU . 36412 1 14 14 ASN . 36412 1 15 15 THR . 36412 1 16 16 SER . 36412 1 17 17 GLY . 36412 1 18 18 VAL . 36412 1 19 19 LYS . 36412 1 20 20 LEU . 36412 1 21 21 PHE . 36412 1 22 22 CYS . 36412 1 23 23 THR . 36412 1 24 24 SER . 36412 1 25 25 GLY . 36412 1 26 26 SER . 36412 1 27 27 CYS . 36412 1 28 28 ALA . 36412 1 29 29 LYS . 36412 1 30 30 LYS . 36412 1 31 31 GLU . 36412 1 32 32 GLY . 36412 1 33 33 GLN . 36412 1 34 34 ALA . 36412 1 35 35 CYS . 36412 1 36 36 THR . 36412 1 37 37 ARG . 36412 1 38 38 ASN . 36412 1 39 39 GLY . 36412 1 40 40 PRO . 36412 1 41 41 GLY . 36412 1 42 42 SER . 36412 1 43 43 SER . 36412 1 44 44 ASN . 36412 1 45 45 SER . 36412 1 46 46 ALA . 36412 1 47 47 SER . 36412 1 48 48 CYS . 36412 1 49 49 PRO . 36412 1 50 50 LYS . 36412 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 . PCA 1 1 36412 1 . GLU 2 2 36412 1 . GLY 3 3 36412 1 . LYS 4 4 36412 1 . CYS 5 5 36412 1 . THR 6 6 36412 1 . ALA 7 7 36412 1 . LYS 8 8 36412 1 . GLY 9 9 36412 1 . GLU 10 10 36412 1 . CYS 11 11 36412 1 . GLN 12 12 36412 1 . GLU 13 13 36412 1 . ASN 14 14 36412 1 . THR 15 15 36412 1 . SER 16 16 36412 1 . GLY 17 17 36412 1 . VAL 18 18 36412 1 . LYS 19 19 36412 1 . LEU 20 20 36412 1 . PHE 21 21 36412 1 . CYS 22 22 36412 1 . THR 23 23 36412 1 . SER 24 24 36412 1 . GLY 25 25 36412 1 . SER 26 26 36412 1 . CYS 27 27 36412 1 . ALA 28 28 36412 1 . LYS 29 29 36412 1 . LYS 30 30 36412 1 . GLU 31 31 36412 1 . GLY 32 32 36412 1 . GLN 33 33 36412 1 . ALA 34 34 36412 1 . CYS 35 35 36412 1 . THR 36 36 36412 1 . ARG 37 37 36412 1 . ASN 38 38 36412 1 . GLY 39 39 36412 1 . PRO 40 40 36412 1 . GLY 41 41 36412 1 . SER 42 42 36412 1 . SER 43 43 36412 1 . ASN 44 44 36412 1 . SER 45 45 36412 1 . ALA 46 46 36412 1 . SER 47 47 36412 1 . CYS 48 48 36412 1 . PRO 49 49 36412 1 . LYS 50 50 36412 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 36412 _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 . 1213857 organism . 'Colletotrichum orbiculare MAFF 240422' 'Cucumber anthracnose fungus, Colletotrichum lagenarium' . . Eukaryota Fungi Colletotrichum orbiculare . . . . . . . . . . . 'Cob_06621, Cob_v007924' . 36412 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 36412 _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' 'Nicotiana tabacum' 'American tobacco' . 4097 Nicotiana tabacum . . . . . . . . . . 36412 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 36412 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _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 PCC _Chem_comp.One_letter_code Q _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLN _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _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 C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 36412 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36412 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 36412 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 36412 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 36412 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 36412 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 36412 PCA 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)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36412 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 36412 PCA 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 . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 36412 PCA CA CA CA CA . C . . S 0 . . . 1 N N . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 36412 PCA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 36412 PCA CG CG CG CG . C . . N 0 . . . 1 N N . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 36412 PCA CD CD CD CD . C . . N 0 . . . 1 N N . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 36412 PCA OE OE OE OE . O . . N 0 . . . 1 N N . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 36412 PCA C C C C . C . . N 0 . . . 1 N N . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 36412 PCA O O O O . O . . N 0 . . . 1 N N . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 36412 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 36412 PCA H H H HN . H . . N 0 . . . 1 N N . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 36412 PCA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 36412 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 36412 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 36412 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 36412 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 36412 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 36412 PCA 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 . 36412 PCA 2 . SING N CD N N 2 . 36412 PCA 3 . SING N H N N 3 . 36412 PCA 4 . SING CA CB N N 4 . 36412 PCA 5 . SING CA C N N 5 . 36412 PCA 6 . SING CA HA N N 6 . 36412 PCA 7 . SING CB CG N N 7 . 36412 PCA 8 . SING CB HB2 N N 8 . 36412 PCA 9 . SING CB HB3 N N 9 . 36412 PCA 10 . SING CG CD N N 10 . 36412 PCA 11 . SING CG HG2 N N 11 . 36412 PCA 12 . SING CG HG3 N N 12 . 36412 PCA 13 . DOUB CD OE N N 13 . 36412 PCA 14 . DOUB C O N N 14 . 36412 PCA 15 . SING C OXT N N 15 . 36412 PCA 16 . SING OXT HXT N N 16 . 36412 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Unlabeled _Sample.Sf_category sample _Sample.Sf_framecode Unlabeled _Sample.Entry_ID 36412 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM Unlabeled SIN1, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 SIB1 [U-15N] 1 $assembly 1 $entity_1 . protein . . . mM . . . . 36412 1 2 KCl 'natural abundance' . . . . . salt 100 . . mM . . . . 36412 1 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36412 1 4 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36412 1 stop_ save_ save_15N-labeled _Sample.Sf_category sample _Sample.Sf_framecode 15N-labeled _Sample.Entry_ID 36412 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM [U-100% 15N] SIN1, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 SIB1 [U-15N] 1 $assembly 1 $entity_1 . protein . . . mM . . . . 36412 2 2 KCl 'natural abundance' . . . . . salt 100 . . mM . . . . 36412 2 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36412 2 4 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36412 2 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 36412 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details conditions_1 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' 100 . mM 36412 1 pH 6.3 . 'Not defined' 36412 1 pressure 1 . atm 36412 1 temperature 298 . K 36412 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36412 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36412 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36412 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36412 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36412 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36412 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36412 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36412 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 36412 3 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 36412 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TCI-cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 36412 _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 III' . 800 . . . 36412 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 36412 _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 '3D 1H-15N NOESY' . . . . . . . . . . . . . 4 . isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36412 1 2 '3D 1H-15N TOCSY' . . . . . . . . . . . . . 4 . isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36412 1 3 '2D 1H-1H NOESY' . . . . . . . . . . . . . 3 . isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36412 1 4 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 3 . isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36412 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 36412 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 internal direct 1.0 . . . . . 36412 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36412 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 36412 _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 $chemical_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 '3D 1H-15N NOESY' 4 . isotropic 36412 1 2 '3D 1H-15N TOCSY' 4 . isotropic 36412 1 3 '2D 1H-1H NOESY' 3 . isotropic 36412 1 4 '2D 1H-1H TOCSY' 3 . isotropic 36412 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 PCA HA H 1 4.394 0.02 . 1 . . . . A 1 PCA HA . 36412 1 2 . 1 . 1 2 2 GLU H H 1 8.598 0.02 . 1 . . . . A 2 GLU H . 36412 1 3 . 1 . 1 2 2 GLU HA H 1 4.495 0.02 . 1 . . . . A 2 GLU HA . 36412 1 4 . 1 . 1 2 2 GLU N N 15 120.222 0.2 . 1 . . . . A 2 GLU N . 36412 1 5 . 1 . 1 3 3 GLY H H 1 8.736 0.02 . 1 . . . . A 3 GLY H . 36412 1 6 . 1 . 1 3 3 GLY HA2 H 1 4.765 0.02 . 2 . . . . A 3 GLY HA2 . 36412 1 7 . 1 . 1 3 3 GLY HA3 H 1 3.507 0.02 . 2 . . . . A 3 GLY HA3 . 36412 1 8 . 1 . 1 3 3 GLY N N 15 112.643 0.2 . 1 . . . . A 3 GLY N . 36412 1 9 . 1 . 1 4 4 LYS H H 1 8.310 0.02 . 1 . . . . A 4 LYS H . 36412 1 10 . 1 . 1 4 4 LYS HA H 1 5.176 0.02 . 1 . . . . A 4 LYS HA . 36412 1 11 . 1 . 1 4 4 LYS N N 15 118.243 0.2 . 1 . . . . A 4 LYS N . 36412 1 12 . 1 . 1 5 5 CYS H H 1 9.417 0.02 . 1 . . . . A 5 CYS H . 36412 1 13 . 1 . 1 5 5 CYS HA H 1 5.390 0.02 . 1 . . . . A 5 CYS HA . 36412 1 14 . 1 . 1 5 5 CYS N N 15 121.276 0.2 . 1 . . . . A 5 CYS N . 36412 1 15 . 1 . 1 6 6 THR H H 1 9.590 0.02 . 1 . . . . A 6 THR H . 36412 1 16 . 1 . 1 6 6 THR HA H 1 4.810 0.02 . 1 . . . . A 6 THR HA . 36412 1 17 . 1 . 1 6 6 THR N N 15 117.104 0.2 . 1 . . . . A 6 THR N . 36412 1 18 . 1 . 1 7 7 ALA H H 1 9.178 0.02 . 1 . . . . A 7 ALA H . 36412 1 19 . 1 . 1 7 7 ALA HA H 1 4.120 0.02 . 1 . . . . A 7 ALA HA . 36412 1 20 . 1 . 1 7 7 ALA N N 15 123.112 0.2 . 1 . . . . A 7 ALA N . 36412 1 21 . 1 . 1 8 8 LYS H H 1 7.653 0.02 . 1 . . . . A 8 LYS H . 36412 1 22 . 1 . 1 8 8 LYS HA H 1 4.396 0.02 . 1 . . . . A 8 LYS HA . 36412 1 23 . 1 . 1 8 8 LYS N N 15 114.722 0.2 . 1 . . . . A 8 LYS N . 36412 1 24 . 1 . 1 9 9 GLY H H 1 7.850 0.02 . 1 . . . . A 9 GLY H . 36412 1 25 . 1 . 1 9 9 GLY HA2 H 1 4.152 0.02 . 2 . . . . A 9 GLY HA2 . 36412 1 26 . 1 . 1 9 9 GLY HA3 H 1 3.151 0.02 . 2 . . . . A 9 GLY HA3 . 36412 1 27 . 1 . 1 9 9 GLY N N 15 106.108 0.2 . 1 . . . . A 9 GLY N . 36412 1 28 . 1 . 1 10 10 GLU H H 1 7.390 0.02 . 1 . . . . A 10 GLU H . 36412 1 29 . 1 . 1 10 10 GLU HA H 1 4.564 0.02 . 1 . . . . A 10 GLU HA . 36412 1 30 . 1 . 1 10 10 GLU N N 15 118.917 0.2 . 1 . . . . A 10 GLU N . 36412 1 31 . 1 . 1 11 11 CYS H H 1 8.721 0.02 . 1 . . . . A 11 CYS H . 36412 1 32 . 1 . 1 11 11 CYS HA H 1 4.915 0.02 . 1 . . . . A 11 CYS HA . 36412 1 33 . 1 . 1 11 11 CYS N N 15 119.641 0.2 . 1 . . . . A 11 CYS N . 36412 1 34 . 1 . 1 12 12 GLN H H 1 9.038 0.02 . 1 . . . . A 12 GLN H . 36412 1 35 . 1 . 1 12 12 GLN HA H 1 4.958 0.02 . 1 . . . . A 12 GLN HA . 36412 1 36 . 1 . 1 12 12 GLN N N 15 130.051 0.2 . 1 . . . . A 12 GLN N . 36412 1 37 . 1 . 1 13 13 GLU H H 1 9.148 0.02 . 1 . . . . A 13 GLU H . 36412 1 38 . 1 . 1 13 13 GLU HA H 1 4.087 0.02 . 1 . . . . A 13 GLU HA . 36412 1 39 . 1 . 1 13 13 GLU N N 15 130.987 0.2 . 1 . . . . A 13 GLU N . 36412 1 40 . 1 . 1 14 14 ASN H H 1 9.224 0.02 . 1 . . . . A 14 ASN H . 36412 1 41 . 1 . 1 14 14 ASN HA H 1 4.456 0.02 . 1 . . . . A 14 ASN HA . 36412 1 42 . 1 . 1 14 14 ASN N N 15 125.569 0.2 . 1 . . . . A 14 ASN N . 36412 1 43 . 1 . 1 15 15 THR H H 1 8.746 0.02 . 1 . . . . A 15 THR H . 36412 1 44 . 1 . 1 15 15 THR N N 15 112.709 0.2 . 1 . . . . A 15 THR N . 36412 1 45 . 1 . 1 16 16 SER H H 1 8.266 0.02 . 1 . . . . A 16 SER H . 36412 1 46 . 1 . 1 16 16 SER HA H 1 4.424 0.02 . 1 . . . . A 16 SER HA . 36412 1 47 . 1 . 1 16 16 SER N N 15 125.107 0.2 . 1 . . . . A 16 SER N . 36412 1 48 . 1 . 1 17 17 GLY H H 1 7.654 0.02 . 1 . . . . A 17 GLY H . 36412 1 49 . 1 . 1 17 17 GLY HA2 H 1 4.137 0.02 . 2 . . . . A 17 GLY HA2 . 36412 1 50 . 1 . 1 17 17 GLY HA3 H 1 3.824 0.02 . 2 . . . . A 17 GLY HA3 . 36412 1 51 . 1 . 1 17 17 GLY N N 15 110.835 0.2 . 1 . . . . A 17 GLY N . 36412 1 52 . 1 . 1 18 18 VAL H H 1 7.649 0.02 . 1 . . . . A 18 VAL H . 36412 1 53 . 1 . 1 18 18 VAL HA H 1 3.717 0.02 . 1 . . . . A 18 VAL HA . 36412 1 54 . 1 . 1 18 18 VAL N N 15 121.437 0.2 . 1 . . . . A 18 VAL N . 36412 1 55 . 1 . 1 19 19 LYS H H 1 8.499 0.02 . 1 . . . . A 19 LYS H . 36412 1 56 . 1 . 1 19 19 LYS HA H 1 4.411 0.02 . 1 . . . . A 19 LYS HA . 36412 1 57 . 1 . 1 19 19 LYS N N 15 125.643 0.2 . 1 . . . . A 19 LYS N . 36412 1 58 . 1 . 1 20 20 LEU H H 1 8.916 0.02 . 1 . . . . A 20 LEU H . 36412 1 59 . 1 . 1 20 20 LEU HA H 1 4.466 0.02 . 1 . . . . A 20 LEU HA . 36412 1 60 . 1 . 1 20 20 LEU N N 15 124.672 0.2 . 1 . . . . A 20 LEU N . 36412 1 61 . 1 . 1 21 21 PHE H H 1 8.306 0.02 . 1 . . . . A 21 PHE H . 36412 1 62 . 1 . 1 21 21 PHE HA H 1 4.780 0.02 . 1 . . . . A 21 PHE HA . 36412 1 63 . 1 . 1 21 21 PHE N N 15 121.403 0.2 . 1 . . . . A 21 PHE N . 36412 1 64 . 1 . 1 22 22 CYS H H 1 9.068 0.02 . 1 . . . . A 22 CYS H . 36412 1 65 . 1 . 1 22 22 CYS HA H 1 4.783 0.02 . 1 . . . . A 22 CYS HA . 36412 1 66 . 1 . 1 22 22 CYS N N 15 123.632 0.2 . 1 . . . . A 22 CYS N . 36412 1 67 . 1 . 1 23 23 THR H H 1 9.450 0.02 . 1 . . . . A 23 THR H . 36412 1 68 . 1 . 1 23 23 THR HA H 1 4.489 0.02 . 1 . . . . A 23 THR HA . 36412 1 69 . 1 . 1 23 23 THR N N 15 117.271 0.2 . 1 . . . . A 23 THR N . 36412 1 70 . 1 . 1 24 24 SER H H 1 7.658 0.02 . 1 . . . . A 24 SER H . 36412 1 71 . 1 . 1 24 24 SER HA H 1 4.622 0.02 . 1 . . . . A 24 SER HA . 36412 1 72 . 1 . 1 24 24 SER N N 15 115.044 0.2 . 1 . . . . A 24 SER N . 36412 1 73 . 1 . 1 25 25 GLY H H 1 8.842 0.02 . 1 . . . . A 25 GLY H . 36412 1 74 . 1 . 1 25 25 GLY HA2 H 1 3.999 0.02 . 2 . . . . A 25 GLY HA2 . 36412 1 75 . 1 . 1 25 25 GLY HA3 H 1 3.656 0.02 . 2 . . . . A 25 GLY HA3 . 36412 1 76 . 1 . 1 25 25 GLY N N 15 111.878 0.2 . 1 . . . . A 25 GLY N . 36412 1 77 . 1 . 1 26 26 SER H H 1 8.905 0.02 . 1 . . . . A 26 SER H . 36412 1 78 . 1 . 1 26 26 SER HA H 1 4.437 0.02 . 1 . . . . A 26 SER HA . 36412 1 79 . 1 . 1 26 26 SER N N 15 112.164 0.2 . 1 . . . . A 26 SER N . 36412 1 80 . 1 . 1 27 27 CYS H H 1 9.232 0.02 . 1 . . . . A 27 CYS H . 36412 1 81 . 1 . 1 27 27 CYS HA H 1 4.886 0.02 . 1 . . . . A 27 CYS HA . 36412 1 82 . 1 . 1 27 27 CYS N N 15 124.633 0.2 . 1 . . . . A 27 CYS N . 36412 1 83 . 1 . 1 28 28 ALA H H 1 8.412 0.02 . 1 . . . . A 28 ALA H . 36412 1 84 . 1 . 1 28 28 ALA HA H 1 3.979 0.02 . 1 . . . . A 28 ALA HA . 36412 1 85 . 1 . 1 28 28 ALA N N 15 128.418 0.2 . 1 . . . . A 28 ALA N . 36412 1 86 . 1 . 1 29 29 LYS H H 1 8.884 0.02 . 1 . . . . A 29 LYS H . 36412 1 87 . 1 . 1 29 29 LYS HA H 1 4.042 0.02 . 1 . . . . A 29 LYS HA . 36412 1 88 . 1 . 1 29 29 LYS N N 15 116.860 0.2 . 1 . . . . A 29 LYS N . 36412 1 89 . 1 . 1 30 30 LYS H H 1 7.379 0.02 . 1 . . . . A 30 LYS H . 36412 1 90 . 1 . 1 30 30 LYS HA H 1 4.630 0.02 . 1 . . . . A 30 LYS HA . 36412 1 91 . 1 . 1 30 30 LYS N N 15 118.905 0.2 . 1 . . . . A 30 LYS N . 36412 1 92 . 1 . 1 31 31 GLU H H 1 8.150 0.02 . 1 . . . . A 31 GLU H . 36412 1 93 . 1 . 1 31 31 GLU HA H 1 3.446 0.02 . 1 . . . . A 31 GLU HA . 36412 1 94 . 1 . 1 31 31 GLU N N 15 120.279 0.2 . 1 . . . . A 31 GLU N . 36412 1 95 . 1 . 1 32 32 GLY H H 1 9.042 0.02 . 1 . . . . A 32 GLY H . 36412 1 96 . 1 . 1 32 32 GLY HA2 H 1 4.485 0.02 . 2 . . . . A 32 GLY HA2 . 36412 1 97 . 1 . 1 32 32 GLY HA3 H 1 3.622 0.02 . 2 . . . . A 32 GLY HA3 . 36412 1 98 . 1 . 1 32 32 GLY N N 15 113.765 0.2 . 1 . . . . A 32 GLY N . 36412 1 99 . 1 . 1 33 33 GLN H H 1 8.119 0.02 . 1 . . . . A 33 GLN H . 36412 1 100 . 1 . 1 33 33 GLN HA H 1 4.309 0.02 . 1 . . . . A 33 GLN HA . 36412 1 101 . 1 . 1 33 33 GLN N N 15 119.739 0.2 . 1 . . . . A 33 GLN N . 36412 1 102 . 1 . 1 34 34 ALA H H 1 8.491 0.02 . 1 . . . . A 34 ALA H . 36412 1 103 . 1 . 1 34 34 ALA HA H 1 4.630 0.02 . 1 . . . . A 34 ALA HA . 36412 1 104 . 1 . 1 34 34 ALA N N 15 122.268 0.2 . 1 . . . . A 34 ALA N . 36412 1 105 . 1 . 1 35 35 CYS H H 1 8.016 0.02 . 1 . . . . A 35 CYS H . 36412 1 106 . 1 . 1 35 35 CYS HA H 1 4.856 0.02 . 1 . . . . A 35 CYS HA . 36412 1 107 . 1 . 1 35 35 CYS N N 15 115.721 0.2 . 1 . . . . A 35 CYS N . 36412 1 108 . 1 . 1 36 36 THR H H 1 8.536 0.02 . 1 . . . . A 36 THR H . 36412 1 109 . 1 . 1 36 36 THR HA H 1 4.978 0.02 . 1 . . . . A 36 THR HA . 36412 1 110 . 1 . 1 36 36 THR N N 15 113.304 0.2 . 1 . . . . A 36 THR N . 36412 1 111 . 1 . 1 37 37 ARG H H 1 8.727 0.02 . 1 . . . . A 37 ARG H . 36412 1 112 . 1 . 1 37 37 ARG HA H 1 4.161 0.02 . 1 . . . . A 37 ARG HA . 36412 1 113 . 1 . 1 37 37 ARG N N 15 126.348 0.2 . 1 . . . . A 37 ARG N . 36412 1 114 . 1 . 1 38 38 ASN H H 1 8.694 0.02 . 1 . . . . A 38 ASN H . 36412 1 115 . 1 . 1 38 38 ASN HA H 1 4.828 0.02 . 1 . . . . A 38 ASN HA . 36412 1 116 . 1 . 1 38 38 ASN N N 15 126.157 0.2 . 1 . . . . A 38 ASN N . 36412 1 117 . 1 . 1 39 39 GLY H H 1 8.327 0.02 . 1 . . . . A 39 GLY H . 36412 1 118 . 1 . 1 39 39 GLY HA2 H 1 4.167 0.02 . 2 . . . . A 39 GLY HA2 . 36412 1 119 . 1 . 1 39 39 GLY HA3 H 1 3.984 0.02 . 2 . . . . A 39 GLY HA3 . 36412 1 120 . 1 . 1 39 39 GLY N N 15 108.868 0.2 . 1 . . . . A 39 GLY N . 36412 1 121 . 1 . 1 40 40 PRO HA H 1 4.524 0.02 . 1 . . . . A 40 PRO HA . 36412 1 122 . 1 . 1 41 41 GLY H H 1 8.896 0.02 . 1 . . . . A 41 GLY H . 36412 1 123 . 1 . 1 41 41 GLY HA2 H 1 4.052 0.02 . 2 . . . . A 41 GLY HA2 . 36412 1 124 . 1 . 1 41 41 GLY HA3 H 1 3.758 0.02 . 2 . . . . A 41 GLY HA3 . 36412 1 125 . 1 . 1 41 41 GLY N N 15 109.894 0.2 . 1 . . . . A 41 GLY N . 36412 1 126 . 1 . 1 42 42 SER H H 1 7.983 0.02 . 1 . . . . A 42 SER H . 36412 1 127 . 1 . 1 42 42 SER HA H 1 4.458 0.02 . 1 . . . . A 42 SER HA . 36412 1 128 . 1 . 1 42 42 SER N N 15 113.877 0.2 . 1 . . . . A 42 SER N . 36412 1 129 . 1 . 1 43 43 SER H H 1 8.044 0.02 . 1 . . . . A 43 SER H . 36412 1 130 . 1 . 1 43 43 SER HA H 1 4.369 0.02 . 1 . . . . A 43 SER HA . 36412 1 131 . 1 . 1 43 43 SER N N 15 117.361 0.2 . 1 . . . . A 43 SER N . 36412 1 132 . 1 . 1 44 44 ASN H H 1 8.505 0.02 . 1 . . . . A 44 ASN H . 36412 1 133 . 1 . 1 44 44 ASN HA H 1 4.764 0.02 . 1 . . . . A 44 ASN HA . 36412 1 134 . 1 . 1 44 44 ASN N N 15 121.220 0.2 . 1 . . . . A 44 ASN N . 36412 1 135 . 1 . 1 45 45 SER H H 1 8.175 0.02 . 1 . . . . A 45 SER H . 36412 1 136 . 1 . 1 45 45 SER HA H 1 5.305 0.02 . 1 . . . . A 45 SER HA . 36412 1 137 . 1 . 1 45 45 SER N N 15 114.079 0.2 . 1 . . . . A 45 SER N . 36412 1 138 . 1 . 1 46 46 ALA H H 1 8.890 0.02 . 1 . . . . A 46 ALA H . 36412 1 139 . 1 . 1 46 46 ALA HA H 1 5.031 0.02 . 1 . . . . A 46 ALA HA . 36412 1 140 . 1 . 1 46 46 ALA N N 15 123.383 0.2 . 1 . . . . A 46 ALA N . 36412 1 141 . 1 . 1 47 47 SER H H 1 9.123 0.02 . 1 . . . . A 47 SER H . 36412 1 142 . 1 . 1 47 47 SER HA H 1 4.751 0.02 . 1 . . . . A 47 SER HA . 36412 1 143 . 1 . 1 47 47 SER N N 15 115.429 0.2 . 1 . . . . A 47 SER N . 36412 1 144 . 1 . 1 48 48 CYS H H 1 8.198 0.02 . 1 . . . . A 48 CYS H . 36412 1 145 . 1 . 1 48 48 CYS HA H 1 4.694 0.02 . 1 . . . . A 48 CYS HA . 36412 1 146 . 1 . 1 48 48 CYS N N 15 126.321 0.2 . 1 . . . . A 48 CYS N . 36412 1 147 . 1 . 1 49 49 PRO HA H 1 4.270 0.02 . 1 . . . . A 49 PRO HA . 36412 1 148 . 1 . 1 50 50 LYS H H 1 8.277 0.02 . 1 . . . . A 50 LYS H . 36412 1 149 . 1 . 1 50 50 LYS HA H 1 4.199 0.02 . 1 . . . . A 50 LYS HA . 36412 1 150 . 1 . 1 50 50 LYS N N 15 127.956 0.2 . 1 . . . . A 50 LYS N . 36412 1 stop_ save_