data_52601 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52601 _Entry.Title ; Backbone NMR assignments of the human BACH1 BTB domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-09-10 _Entry.Accession_date 2024-09-10 _Entry.Last_release_date 2024-09-10 _Entry.Original_release_date 2024-09-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Benedikt Goretzki . . . 0000-0002-7721-6657 52601 2 Fernandez Cesar . . . . 52601 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52601 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 199 52601 '15N chemical shifts' 117 52601 '1H chemical shifts' 117 52601 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 2 . . 2025-01-21 2024-09-10 update BMRB 'update entry citation' 52601 1 . . 2024-12-02 2024-09-10 original author 'original release' 52601 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52602 'Backbone NMR assignments of the human BACH1 BTB domain at pH 7.5' 52601 BMRB 52603 'Backbone NMR assignments of the human BACH1 BTB domain mutant F9A at pH 7.5' 52601 BMRB 52604 'Backbone NMR assignments of the human BACH1 BTB domain modified with BTFA at pH 7.5' 52601 PDB 2IHC 'Crystal structure of the bric-a-brac (BTB) domain of human BACH1' 52601 PDB 8S7D 'Cryo-EM structure of SKP1-FBXO22 in complex with a BACH1 BTB dimer at 3.2A resolution' 52601 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52601 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39657677 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Dual BACH1 regulation by complementary SCF-type E3 ligases ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cell _Citation.Journal_name_full . _Citation.Journal_volume 187 _Citation.Journal_issue 26 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1097-4172 _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 7585 _Citation.Page_last 7602 _Citation.Year 2024 _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 Benedikt Goretzki B. . . . 52601 1 2 Maryam Khoshouei M. . . . 52601 1 3 Martin Schroder M. . . . 52601 1 4 Patrick Penner P. . . . 52601 1 5 Luca Egger L. . . . 52601 1 6 Christine Stephan C. . . . 52601 1 7 Dayana Argoti D. . . . 52601 1 8 Nele Dierlamm N. . . . 52601 1 9 'Jimena Maria' Rada J. M. . . 52601 1 10 Sandra Kapps S. . . . 52601 1 11 'Catrin Swantje' Muller C. S. . . 52601 1 12 Zacharias Thiel Z. . . . 52601 1 13 Merve Mutlu M. . . . 52601 1 14 Claude Tschopp C. . . . 52601 1 15 David Furkert D. . . . 52601 1 16 Felix Freuler F. . . . 52601 1 17 Simon Haenni S. . . . 52601 1 18 Laurent Tenaillon L. . . . 52601 1 19 Britta Knapp B. . . . 52601 1 20 Alexandra Hinniger A. . . . 52601 1 21 Philipp Hoppe P. . . . 52601 1 22 Enrico Schmidt E. . . . 52601 1 23 Sascha Gutmann S. . . . 52601 1 24 Mario Iurlaro M. . . . 52601 1 25 Grigory Ryzhakov G. . . . 52601 1 26 Cesar Fernandez C. . . . 52601 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID BACH1 52601 1 'BTB and CNC homolog 1' 52601 1 'bric-a-brac (BTB) domain' 52601 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52601 _Assembly.ID 1 _Assembly.Name 'BACH1 BTB domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14042.06 _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 'BACH1 BTB domain' 1 $entity_1 . . yes native no no . . . 52601 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2IHC . . X-ray 2.44 . . 52601 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Dimerization of BACH1' 52601 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52601 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SMSVFAYESSVHSTNVLLSL NDQRKKDVLCDVTIFVEGQR FRAHRSVLAACSSYFHSRIV GQADGELNITLPEEVTVKGF EPLIQFAYTAKLILSKENVD EVCKCVEFLSVHNIEESCFQ FLKF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 5,S _Entity.Polymer_author_seq_details 'The first two residues (SM) are non-native residues which stem from a protease cleavage site.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14042.06 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP O14867 . BACH1_HUMAN . . . . . . . . . . . . . . 52601 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Binds to NF-E2 DNA binding sites.' 52601 1 'Plays important roles in coordinating transcription activation and repression by MAFK (By similarity).' 52601 1 'Together with MAF, represses the transcription of genes under the control of the NFE2L2 oxidative stress pathway.' 52601 1 'Transcriptional regulator that acts as a repressor or activator, depending on the context.' 52601 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 5 SER . 52601 1 2 6 MET . 52601 1 3 7 SER . 52601 1 4 8 VAL . 52601 1 5 9 PHE . 52601 1 6 10 ALA . 52601 1 7 11 TYR . 52601 1 8 12 GLU . 52601 1 9 13 SER . 52601 1 10 14 SER . 52601 1 11 15 VAL . 52601 1 12 16 HIS . 52601 1 13 17 SER . 52601 1 14 18 THR . 52601 1 15 19 ASN . 52601 1 16 20 VAL . 52601 1 17 21 LEU . 52601 1 18 22 LEU . 52601 1 19 23 SER . 52601 1 20 24 LEU . 52601 1 21 25 ASN . 52601 1 22 26 ASP . 52601 1 23 27 GLN . 52601 1 24 28 ARG . 52601 1 25 29 LYS . 52601 1 26 30 LYS . 52601 1 27 31 ASP . 52601 1 28 32 VAL . 52601 1 29 33 LEU . 52601 1 30 34 CYS . 52601 1 31 35 ASP . 52601 1 32 36 VAL . 52601 1 33 37 THR . 52601 1 34 38 ILE . 52601 1 35 39 PHE . 52601 1 36 40 VAL . 52601 1 37 41 GLU . 52601 1 38 42 GLY . 52601 1 39 43 GLN . 52601 1 40 44 ARG . 52601 1 41 45 PHE . 52601 1 42 46 ARG . 52601 1 43 47 ALA . 52601 1 44 48 HIS . 52601 1 45 49 ARG . 52601 1 46 50 SER . 52601 1 47 51 VAL . 52601 1 48 52 LEU . 52601 1 49 53 ALA . 52601 1 50 54 ALA . 52601 1 51 55 CYS . 52601 1 52 56 SER . 52601 1 53 57 SER . 52601 1 54 58 TYR . 52601 1 55 59 PHE . 52601 1 56 60 HIS . 52601 1 57 61 SER . 52601 1 58 62 ARG . 52601 1 59 63 ILE . 52601 1 60 64 VAL . 52601 1 61 65 GLY . 52601 1 62 66 GLN . 52601 1 63 67 ALA . 52601 1 64 68 ASP . 52601 1 65 69 GLY . 52601 1 66 70 GLU . 52601 1 67 71 LEU . 52601 1 68 72 ASN . 52601 1 69 73 ILE . 52601 1 70 74 THR . 52601 1 71 75 LEU . 52601 1 72 76 PRO . 52601 1 73 77 GLU . 52601 1 74 78 GLU . 52601 1 75 79 VAL . 52601 1 76 80 THR . 52601 1 77 81 VAL . 52601 1 78 82 LYS . 52601 1 79 83 GLY . 52601 1 80 84 PHE . 52601 1 81 85 GLU . 52601 1 82 86 PRO . 52601 1 83 87 LEU . 52601 1 84 88 ILE . 52601 1 85 89 GLN . 52601 1 86 90 PHE . 52601 1 87 91 ALA . 52601 1 88 92 TYR . 52601 1 89 93 THR . 52601 1 90 94 ALA . 52601 1 91 95 LYS . 52601 1 92 96 LEU . 52601 1 93 97 ILE . 52601 1 94 98 LEU . 52601 1 95 99 SER . 52601 1 96 100 LYS . 52601 1 97 101 GLU . 52601 1 98 102 ASN . 52601 1 99 103 VAL . 52601 1 100 104 ASP . 52601 1 101 105 GLU . 52601 1 102 106 VAL . 52601 1 103 107 CYS . 52601 1 104 108 LYS . 52601 1 105 109 CYS . 52601 1 106 110 VAL . 52601 1 107 111 GLU . 52601 1 108 112 PHE . 52601 1 109 113 LEU . 52601 1 110 114 SER . 52601 1 111 115 VAL . 52601 1 112 116 HIS . 52601 1 113 117 ASN . 52601 1 114 118 ILE . 52601 1 115 119 GLU . 52601 1 116 120 GLU . 52601 1 117 121 SER . 52601 1 118 122 CYS . 52601 1 119 123 PHE . 52601 1 120 124 GLN . 52601 1 121 125 PHE . 52601 1 122 126 LEU . 52601 1 123 127 LYS . 52601 1 124 128 PHE . 52601 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 . SER 1 1 52601 1 . MET 2 2 52601 1 . SER 3 3 52601 1 . VAL 4 4 52601 1 . PHE 5 5 52601 1 . ALA 6 6 52601 1 . TYR 7 7 52601 1 . GLU 8 8 52601 1 . SER 9 9 52601 1 . SER 10 10 52601 1 . VAL 11 11 52601 1 . HIS 12 12 52601 1 . SER 13 13 52601 1 . THR 14 14 52601 1 . ASN 15 15 52601 1 . VAL 16 16 52601 1 . LEU 17 17 52601 1 . LEU 18 18 52601 1 . SER 19 19 52601 1 . LEU 20 20 52601 1 . ASN 21 21 52601 1 . ASP 22 22 52601 1 . GLN 23 23 52601 1 . ARG 24 24 52601 1 . LYS 25 25 52601 1 . LYS 26 26 52601 1 . ASP 27 27 52601 1 . VAL 28 28 52601 1 . LEU 29 29 52601 1 . CYS 30 30 52601 1 . ASP 31 31 52601 1 . VAL 32 32 52601 1 . THR 33 33 52601 1 . ILE 34 34 52601 1 . PHE 35 35 52601 1 . VAL 36 36 52601 1 . GLU 37 37 52601 1 . GLY 38 38 52601 1 . GLN 39 39 52601 1 . ARG 40 40 52601 1 . PHE 41 41 52601 1 . ARG 42 42 52601 1 . ALA 43 43 52601 1 . HIS 44 44 52601 1 . ARG 45 45 52601 1 . SER 46 46 52601 1 . VAL 47 47 52601 1 . LEU 48 48 52601 1 . ALA 49 49 52601 1 . ALA 50 50 52601 1 . CYS 51 51 52601 1 . SER 52 52 52601 1 . SER 53 53 52601 1 . TYR 54 54 52601 1 . PHE 55 55 52601 1 . HIS 56 56 52601 1 . SER 57 57 52601 1 . ARG 58 58 52601 1 . ILE 59 59 52601 1 . VAL 60 60 52601 1 . GLY 61 61 52601 1 . GLN 62 62 52601 1 . ALA 63 63 52601 1 . ASP 64 64 52601 1 . GLY 65 65 52601 1 . GLU 66 66 52601 1 . LEU 67 67 52601 1 . ASN 68 68 52601 1 . ILE 69 69 52601 1 . THR 70 70 52601 1 . LEU 71 71 52601 1 . PRO 72 72 52601 1 . GLU 73 73 52601 1 . GLU 74 74 52601 1 . VAL 75 75 52601 1 . THR 76 76 52601 1 . VAL 77 77 52601 1 . LYS 78 78 52601 1 . GLY 79 79 52601 1 . PHE 80 80 52601 1 . GLU 81 81 52601 1 . PRO 82 82 52601 1 . LEU 83 83 52601 1 . ILE 84 84 52601 1 . GLN 85 85 52601 1 . PHE 86 86 52601 1 . ALA 87 87 52601 1 . TYR 88 88 52601 1 . THR 89 89 52601 1 . ALA 90 90 52601 1 . LYS 91 91 52601 1 . LEU 92 92 52601 1 . ILE 93 93 52601 1 . LEU 94 94 52601 1 . SER 95 95 52601 1 . LYS 96 96 52601 1 . GLU 97 97 52601 1 . ASN 98 98 52601 1 . VAL 99 99 52601 1 . ASP 100 100 52601 1 . GLU 101 101 52601 1 . VAL 102 102 52601 1 . CYS 103 103 52601 1 . LYS 104 104 52601 1 . CYS 105 105 52601 1 . VAL 106 106 52601 1 . GLU 107 107 52601 1 . PHE 108 108 52601 1 . LEU 109 109 52601 1 . SER 110 110 52601 1 . VAL 111 111 52601 1 . HIS 112 112 52601 1 . ASN 113 113 52601 1 . ILE 114 114 52601 1 . GLU 115 115 52601 1 . GLU 116 116 52601 1 . SER 117 117 52601 1 . CYS 118 118 52601 1 . PHE 119 119 52601 1 . GLN 120 120 52601 1 . PHE 121 121 52601 1 . LEU 122 122 52601 1 . LYS 123 123 52601 1 . PHE 124 124 52601 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52601 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52601 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52601 _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' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . plasmid . . pJ201 . . . 52601 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52601 _Sample.ID 1 _Sample.Name 'BACH1 BTB domain at pH 6.5' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'BACH1 BTB domain' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 500 . . uM . . . . 52601 1 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 52601 1 3 DSS 'natural abundance' . . . . . . 150 . . uM . . . . 52601 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52601 1 5 HEPES [U-2H] . . . . . . 25 . . mM . . . . 52601 1 6 TCEP [U-2H] . . . . . . 1 . . mM . . . . 52601 1 7 glycerol [U-2H] . . . . . . 5 . . % . . . . 52601 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 52601 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard conditions at pH 6.5' _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' 150 . mM 52601 1 pH 6.5 . pH 52601 1 pressure 1 . atm 52601 1 temperature 296 . K 52601 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52601 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52601 1 'data analysis' . 52601 1 processing . 52601 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52601 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52601 2 'data analysis' . 52601 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52601 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52601 _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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52601 1 2 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52601 1 3 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52601 1 4 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52601 1 5 '3D 1H-15N NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52601 1 6 '3D HN(CO)CACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52601 1 7 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52601 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 52601 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Backbone NMR chemical shifts of the human BACH1 BTB domain' _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 C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 52601 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52601 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 52601 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 52601 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone NMR assignments of BACH1 BTB domain' _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-15N TROSY' . . . 52601 1 3 '3D HNCA' . . . 52601 1 4 '3D HNCACB' . . . 52601 1 5 '3D 1H-15N NOESY' . . . 52601 1 6 '3D HN(CO)CACB' . . . 52601 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52601 1 2 $software_2 . . 52601 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 2 2 MET CA C 13 55.25285384 0.06018851773 . . . . . . . 6 MET CA . 52601 1 2 . 1 . 1 2 2 MET CB C 13 40.1969744 13.33556627 . . . . . . . 6 MET CB . 52601 1 3 . 1 . 1 3 3 SER H H 1 8.583179693 . . . . . . . . 7 SER H . 52601 1 4 . 1 . 1 3 3 SER CA C 13 58.50274766 0.05254252991 . . . . . . . 7 SER CA . 52601 1 5 . 1 . 1 3 3 SER N N 15 117.6066203 . . . . . . . . 7 SER N . 52601 1 6 . 1 . 1 4 4 VAL H H 1 7.7653654 0.005171707904 . . . . . . . 8 VAL H . 52601 1 7 . 1 . 1 4 4 VAL CA C 13 60.11131889 . . . . . . . . 8 VAL CA . 52601 1 8 . 1 . 1 4 4 VAL CB C 13 33.96172198 . . . . . . . . 8 VAL CB . 52601 1 9 . 1 . 1 4 4 VAL N N 15 118.4278804 0.06015866783 . . . . . . . 8 VAL N . 52601 1 10 . 1 . 1 5 5 PHE H H 1 8.936115556 0.2421203238 . . . . . . . 9 PHE H . 52601 1 11 . 1 . 1 5 5 PHE CA C 13 60.00004076 . . . . . . . . 9 PHE CA . 52601 1 12 . 1 . 1 5 5 PHE CB C 13 41.30141175 0 . . . . . . . 9 PHE CB . 52601 1 13 . 1 . 1 5 5 PHE N N 15 125.1882629 0.6015719918 . . . . . . . 9 PHE N . 52601 1 14 . 1 . 1 6 6 ALA H H 1 7.99642372 0.193903738 . . . . . . . 10 ALA H . 52601 1 15 . 1 . 1 6 6 ALA CA C 13 49.59950397 0.003822773015 . . . . . . . 10 ALA CA . 52601 1 16 . 1 . 1 6 6 ALA N N 15 127.9710769 0.04689964239 . . . . . . . 10 ALA N . 52601 1 17 . 1 . 1 7 7 TYR H H 1 8.715689958 0.03793163 . . . . . . . 11 TYR H . 52601 1 18 . 1 . 1 7 7 TYR CA C 13 56.47812545 . . . . . . . . 11 TYR CA . 52601 1 19 . 1 . 1 7 7 TYR N N 15 124.8495034 0.6182374187 . . . . . . . 11 TYR N . 52601 1 20 . 1 . 1 8 8 GLU H H 1 7.763894416 0.05011563313 . . . . . . . 12 GLU H . 52601 1 21 . 1 . 1 8 8 GLU CA C 13 53.3861462 . . . . . . . . 12 GLU CA . 52601 1 22 . 1 . 1 8 8 GLU CB C 13 31.26541242 . . . . . . . . 12 GLU CB . 52601 1 23 . 1 . 1 8 8 GLU N N 15 127.1180285 0.06701169068 . . . . . . . 12 GLU N . 52601 1 24 . 1 . 1 9 9 SER H H 1 8.047515002 0.01726279761 . . . . . . . 13 SER H . 52601 1 25 . 1 . 1 9 9 SER CA C 13 55.27480127 . . . . . . . . 13 SER CA . 52601 1 26 . 1 . 1 9 9 SER CB C 13 63.26888372 . . . . . . . . 13 SER CB . 52601 1 27 . 1 . 1 9 9 SER N N 15 115.4195495 0.06862289995 . . . . . . . 13 SER N . 52601 1 28 . 1 . 1 10 10 SER CA C 13 60.02006326 0.031733701 . . . . . . . 14 SER CA . 52601 1 29 . 1 . 1 11 11 VAL H H 1 7.260388381 . . . . . . . . 15 VAL H . 52601 1 30 . 1 . 1 11 11 VAL CA C 13 60.82075408 0.06023779698 . . . . . . . 15 VAL CA . 52601 1 31 . 1 . 1 11 11 VAL N N 15 112.3316545 . . . . . . . . 15 VAL N . 52601 1 32 . 1 . 1 12 12 HIS H H 1 7.253449187 0.0166386875 . . . . . . . 16 HIS H . 52601 1 33 . 1 . 1 12 12 HIS CA C 13 60.56306001 0.02811412469 . . . . . . . 16 HIS CA . 52601 1 34 . 1 . 1 12 12 HIS N N 15 121.7448772 0.09019589215 . . . . . . . 16 HIS N . 52601 1 35 . 1 . 1 13 13 SER H H 1 9.320118284 0.006888877001 . . . . . . . 17 SER H . 52601 1 36 . 1 . 1 13 13 SER CA C 13 61.91551521 0.03390904927 . . . . . . . 17 SER CA . 52601 1 37 . 1 . 1 13 13 SER CB C 13 61.07216996 . . . . . . . . 17 SER CB . 52601 1 38 . 1 . 1 13 13 SER N N 15 113.361623 0.06151114255 . . . . . . . 17 SER N . 52601 1 39 . 1 . 1 14 14 THR H H 1 7.693839159 0.01240396354 . . . . . . . 18 THR H . 52601 1 40 . 1 . 1 14 14 THR CA C 13 66.34750258 0.01978320474 . . . . . . . 18 THR CA . 52601 1 41 . 1 . 1 14 14 THR CB C 13 68.20865294 . . . . . . . . 18 THR CB . 52601 1 42 . 1 . 1 14 14 THR N N 15 120.430533 0.08010338374 . . . . . . . 18 THR N . 52601 1 43 . 1 . 1 15 15 ASN H H 1 8.108661907 0.00975741816 . . . . . . . 19 ASN H . 52601 1 44 . 1 . 1 15 15 ASN CA C 13 55.31471778 0.0333890049 . . . . . . . 19 ASN CA . 52601 1 45 . 1 . 1 15 15 ASN CB C 13 36.15699667 . . . . . . . . 19 ASN CB . 52601 1 46 . 1 . 1 15 15 ASN N N 15 121.6493872 0.07603766947 . . . . . . . 19 ASN N . 52601 1 47 . 1 . 1 16 16 VAL H H 1 8.672492031 0.00878251663 . . . . . . . 20 VAL H . 52601 1 48 . 1 . 1 16 16 VAL CA C 13 66.88078251 0.007342709605 . . . . . . . 20 VAL CA . 52601 1 49 . 1 . 1 16 16 VAL N N 15 123.0243049 0.05390189674 . . . . . . . 20 VAL N . 52601 1 50 . 1 . 1 17 17 LEU H H 1 7.509138482 0.01150311832 . . . . . . . 21 LEU H . 52601 1 51 . 1 . 1 17 17 LEU CA C 13 58.19690329 0.02182882782 . . . . . . . 21 LEU CA . 52601 1 52 . 1 . 1 17 17 LEU CB C 13 40.4713612 . . . . . . . . 21 LEU CB . 52601 1 53 . 1 . 1 17 17 LEU N N 15 121.060594 0.03350428347 . . . . . . . 21 LEU N . 52601 1 54 . 1 . 1 18 18 LEU H H 1 8.364742041 0.008202925939 . . . . . . . 22 LEU H . 52601 1 55 . 1 . 1 18 18 LEU CA C 13 57.11684274 0.002447657851 . . . . . . . 22 LEU CA . 52601 1 56 . 1 . 1 18 18 LEU CB C 13 40.15749839 . . . . . . . . 22 LEU CB . 52601 1 57 . 1 . 1 18 18 LEU N N 15 116.1041805 0.03431720395 . . . . . . . 22 LEU N . 52601 1 58 . 1 . 1 19 19 SER H H 1 7.925472433 0.01056976703 . . . . . . . 23 SER H . 52601 1 59 . 1 . 1 19 19 SER CA C 13 61.89247679 0.004931787888 . . . . . . . 23 SER CA . 52601 1 60 . 1 . 1 19 19 SER N N 15 118.3759498 0.03427413253 . . . . . . . 23 SER N . 52601 1 61 . 1 . 1 20 20 LEU H H 1 8.55303773 0.01242584639 . . . . . . . 24 LEU H . 52601 1 62 . 1 . 1 20 20 LEU CA C 13 57.93084828 0.04832553473 . . . . . . . 24 LEU CA . 52601 1 63 . 1 . 1 20 20 LEU CB C 13 39.32437219 . . . . . . . . 24 LEU CB . 52601 1 64 . 1 . 1 20 20 LEU N N 15 123.9478847 0.02007791292 . . . . . . . 24 LEU N . 52601 1 65 . 1 . 1 21 21 ASN H H 1 9.083772414 0.008002928121 . . . . . . . 25 ASN H . 52601 1 66 . 1 . 1 21 21 ASN CA C 13 56.06923335 0.03256236124 . . . . . . . 25 ASN CA . 52601 1 67 . 1 . 1 21 21 ASN CB C 13 37.78861933 . . . . . . . . 25 ASN CB . 52601 1 68 . 1 . 1 21 21 ASN N N 15 118.4428941 0.03404598167 . . . . . . . 25 ASN N . 52601 1 69 . 1 . 1 22 22 ASP H H 1 7.916339273 . . . . . . . . 26 ASP H . 52601 1 70 . 1 . 1 22 22 ASP CA C 13 57.59264533 0.002142579996 . . . . . . . 26 ASP CA . 52601 1 71 . 1 . 1 22 22 ASP CB C 13 40.64220932 . . . . . . . . 26 ASP CB . 52601 1 72 . 1 . 1 22 22 ASP N N 15 120.1223285 . . . . . . . . 26 ASP N . 52601 1 73 . 1 . 1 23 23 GLN H H 1 7.880650941 0.01441709052 . . . . . . . 27 GLN H . 52601 1 74 . 1 . 1 23 23 GLN CA C 13 58.83019013 0.005227431211 . . . . . . . 27 GLN CA . 52601 1 75 . 1 . 1 23 23 GLN N N 15 118.393874 0.03559522066 . . . . . . . 27 GLN N . 52601 1 76 . 1 . 1 24 24 ARG H H 1 7.980129734 . . . . . . . . 28 ARG H . 52601 1 77 . 1 . 1 24 24 ARG CA C 13 58.78772842 0.01158248831 . . . . . . . 28 ARG CA . 52601 1 78 . 1 . 1 24 24 ARG N N 15 118.6549819 . . . . . . . . 28 ARG N . 52601 1 79 . 1 . 1 25 25 LYS H H 1 8.346166036 0.006773849342 . . . . . . . 29 LYS H . 52601 1 80 . 1 . 1 25 25 LYS CA C 13 58.88000952 0.03936635924 . . . . . . . 29 LYS CA . 52601 1 81 . 1 . 1 25 25 LYS CB C 13 30.85409636 . . . . . . . . 29 LYS CB . 52601 1 82 . 1 . 1 25 25 LYS N N 15 118.1633815 0.01789083598 . . . . . . . 29 LYS N . 52601 1 83 . 1 . 1 26 26 LYS H H 1 7.609581642 0.00977762642 . . . . . . . 30 LYS H . 52601 1 84 . 1 . 1 26 26 LYS CA C 13 55.92221237 0.07120363039 . . . . . . . 30 LYS CA . 52601 1 85 . 1 . 1 26 26 LYS N N 15 116.9775568 0.1386310758 . . . . . . . 30 LYS N . 52601 1 86 . 1 . 1 27 27 ASP H H 1 7.912482021 0.007982691177 . . . . . . . 31 ASP H . 52601 1 87 . 1 . 1 27 27 ASP CA C 13 54.06562931 0.001945351731 . . . . . . . 31 ASP CA . 52601 1 88 . 1 . 1 27 27 ASP CB C 13 38.41220853 0.01718061095 . . . . . . . 31 ASP CB . 52601 1 89 . 1 . 1 27 27 ASP N N 15 121.2961747 0.1280253205 . . . . . . . 31 ASP N . 52601 1 90 . 1 . 1 28 28 VAL H H 1 8.304166582 0.005681794927 . . . . . . . 32 VAL H . 52601 1 91 . 1 . 1 28 28 VAL CA C 13 60.56424588 . . . . . . . . 32 VAL CA . 52601 1 92 . 1 . 1 28 28 VAL CB C 13 33.68662474 . . . . . . . . 32 VAL CB . 52601 1 93 . 1 . 1 28 28 VAL N N 15 118.8536164 0.05617548978 . . . . . . . 32 VAL N . 52601 1 94 . 1 . 1 29 29 LEU H H 1 8.340320202 0.01008801697 . . . . . . . 33 LEU H . 52601 1 95 . 1 . 1 29 29 LEU CA C 13 55.42614881 . . . . . . . . 33 LEU CA . 52601 1 96 . 1 . 1 29 29 LEU CB C 13 37.74396265 0.02703457114 . . . . . . . 33 LEU CB . 52601 1 97 . 1 . 1 29 29 LEU N N 15 113.6600614 0.05248829554 . . . . . . . 33 LEU N . 52601 1 98 . 1 . 1 30 30 CYS H H 1 7.786034032 0.005606210254 . . . . . . . 34 CYS H . 52601 1 99 . 1 . 1 30 30 CYS CA C 13 60.51512672 0.008777962041 . . . . . . . 34 CYS CA . 52601 1 100 . 1 . 1 30 30 CYS CB C 13 27.54322855 0.01151550557 . . . . . . . 34 CYS CB . 52601 1 101 . 1 . 1 30 30 CYS N N 15 115.2042584 0.0481137724 . . . . . . . 34 CYS N . 52601 1 102 . 1 . 1 31 31 ASP H H 1 8.03039854 0.01574140666 . . . . . . . 35 ASP H . 52601 1 103 . 1 . 1 31 31 ASP CA C 13 57.47902707 3.068676611 . . . . . . . 35 ASP CA . 52601 1 104 . 1 . 1 31 31 ASP CB C 13 41.64973597 . . . . . . . . 35 ASP CB . 52601 1 105 . 1 . 1 31 31 ASP N N 15 114.2723727 0.09741141674 . . . . . . . 35 ASP N . 52601 1 106 . 1 . 1 32 32 VAL H H 1 7.768673999 . . . . . . . . 36 VAL H . 52601 1 107 . 1 . 1 32 32 VAL CA C 13 59.5965382 0.7508318942 . . . . . . . 36 VAL CA . 52601 1 108 . 1 . 1 32 32 VAL N N 15 118.58669 . . . . . . . . 36 VAL N . 52601 1 109 . 1 . 1 33 33 THR H H 1 8.145955104 . . . . . . . . 37 THR H . 52601 1 110 . 1 . 1 33 33 THR CA C 13 61.13563652 0.01663357765 . . . . . . . 37 THR CA . 52601 1 111 . 1 . 1 33 33 THR N N 15 122.9262241 . . . . . . . . 37 THR N . 52601 1 112 . 1 . 1 34 34 ILE H H 1 9.26967988 . . . . . . . . 38 ILE H . 52601 1 113 . 1 . 1 34 34 ILE CA C 13 57.89071067 0.01422155183 . . . . . . . 38 ILE CA . 52601 1 114 . 1 . 1 34 34 ILE N N 15 127.0637949 . . . . . . . . 38 ILE N . 52601 1 115 . 1 . 1 35 35 PHE H H 1 9.136316465 . . . . . . . . 39 PHE H . 52601 1 116 . 1 . 1 35 35 PHE CA C 13 56.34658588 0.0465957242 . . . . . . . 39 PHE CA . 52601 1 117 . 1 . 1 35 35 PHE N N 15 125.2732893 . . . . . . . . 39 PHE N . 52601 1 118 . 1 . 1 36 36 VAL H H 1 8.720247448 . . . . . . . . 40 VAL H . 52601 1 119 . 1 . 1 36 36 VAL CA C 13 60.46177635 . . . . . . . . 40 VAL CA . 52601 1 120 . 1 . 1 36 36 VAL N N 15 123.5671027 . . . . . . . . 40 VAL N . 52601 1 121 . 1 . 1 37 37 GLU H H 1 9.051246091 0.01002870526 . . . . . . . 41 GLU H . 52601 1 122 . 1 . 1 37 37 GLU CA C 13 57.18452863 0.03089468197 . . . . . . . 41 GLU CA . 52601 1 123 . 1 . 1 37 37 GLU CB C 13 28.39707863 0.02588745823 . . . . . . . 41 GLU CB . 52601 1 124 . 1 . 1 37 37 GLU N N 15 125.205272 0.08009901398 . . . . . . . 41 GLU N . 52601 1 125 . 1 . 1 38 38 GLY H H 1 8.647339616 0.005858408972 . . . . . . . 42 GLY H . 52601 1 126 . 1 . 1 38 38 GLY CA C 13 44.97993517 0.03700783902 . . . . . . . 42 GLY CA . 52601 1 127 . 1 . 1 38 38 GLY N N 15 104.6530161 0.09080212704 . . . . . . . 42 GLY N . 52601 1 128 . 1 . 1 39 39 GLN H H 1 8.534940131 . . . . . . . . 43 GLN H . 52601 1 129 . 1 . 1 39 39 GLN CA C 13 54.41371125 0.0725046685 . . . . . . . 43 GLN CA . 52601 1 130 . 1 . 1 39 39 GLN CB C 13 28.83933171 0.003102846 . . . . . . . 43 GLN CB . 52601 1 131 . 1 . 1 39 39 GLN N N 15 122.4657208 . . . . . . . . 43 GLN N . 52601 1 132 . 1 . 1 40 40 ARG H H 1 8.042378696 0.01377254367 . . . . . . . 44 ARG H . 52601 1 133 . 1 . 1 40 40 ARG CA C 13 54.96835978 0.01574993747 . . . . . . . 44 ARG CA . 52601 1 134 . 1 . 1 40 40 ARG CB C 13 31.60159474 . . . . . . . . 44 ARG CB . 52601 1 135 . 1 . 1 40 40 ARG N N 15 121.1381436 0.04233230628 . . . . . . . 44 ARG N . 52601 1 136 . 1 . 1 41 41 PHE H H 1 9.192292864 0.00766752188 . . . . . . . 45 PHE H . 52601 1 137 . 1 . 1 41 41 PHE CA C 13 56.67251883 0.02390825278 . . . . . . . 45 PHE CA . 52601 1 138 . 1 . 1 41 41 PHE CB C 13 40.65737624 . . . . . . . . 45 PHE CB . 52601 1 139 . 1 . 1 41 41 PHE N N 15 122.7419833 0.03745792618 . . . . . . . 45 PHE N . 52601 1 140 . 1 . 1 42 42 ARG H H 1 8.344231981 0.00581108999 . . . . . . . 46 ARG H . 52601 1 141 . 1 . 1 42 42 ARG CA C 13 52.75081022 0.01917385883 . . . . . . . 46 ARG CA . 52601 1 142 . 1 . 1 42 42 ARG CB C 13 29.53185272 0.05930375993 . . . . . . . 46 ARG CB . 52601 1 143 . 1 . 1 42 42 ARG N N 15 122.2963977 0.03826939917 . . . . . . . 46 ARG N . 52601 1 144 . 1 . 1 43 43 ALA H H 1 8.012710273 0.004001237752 . . . . . . . 47 ALA H . 52601 1 145 . 1 . 1 43 43 ALA CA C 13 51.06857666 0.02802007896 . . . . . . . 47 ALA CA . 52601 1 146 . 1 . 1 43 43 ALA CB C 13 20.58659481 . . . . . . . . 47 ALA CB . 52601 1 147 . 1 . 1 43 43 ALA N N 15 116.8853366 0.05444273803 . . . . . . . 47 ALA N . 52601 1 148 . 1 . 1 44 44 HIS H H 1 7.675588965 0.006131079366 . . . . . . . 48 HIS H . 52601 1 149 . 1 . 1 44 44 HIS CA C 13 54.91904655 . . . . . . . . 48 HIS CA . 52601 1 150 . 1 . 1 44 44 HIS CB C 13 31.03674442 . . . . . . . . 48 HIS CB . 52601 1 151 . 1 . 1 44 44 HIS N N 15 118.1371649 0.1053822636 . . . . . . . 48 HIS N . 52601 1 152 . 1 . 1 46 46 SER H H 1 9.202816269 0.01040143018 . . . . . . . 50 SER H . 52601 1 153 . 1 . 1 46 46 SER CA C 13 60.19282232 0.06229806504 . . . . . . . 50 SER CA . 52601 1 154 . 1 . 1 46 46 SER CB C 13 61.72564371 0.03246546373 . . . . . . . 50 SER CB . 52601 1 155 . 1 . 1 46 46 SER N N 15 116.154306 0.1262624962 . . . . . . . 50 SER N . 52601 1 156 . 1 . 1 47 47 VAL H H 1 6.517711249 0.008495975242 . . . . . . . 51 VAL H . 52601 1 157 . 1 . 1 47 47 VAL CA C 13 65.75134566 0.07029889068 . . . . . . . 51 VAL CA . 52601 1 158 . 1 . 1 47 47 VAL CB C 13 31.08316624 . . . . . . . . 51 VAL CB . 52601 1 159 . 1 . 1 47 47 VAL N N 15 122.5664367 0.08063182195 . . . . . . . 51 VAL N . 52601 1 160 . 1 . 1 48 48 LEU H H 1 8.02426894 0.008656181379 . . . . . . . 52 LEU H . 52601 1 161 . 1 . 1 48 48 LEU CA C 13 57.86888494 0.01290926562 . . . . . . . 52 LEU CA . 52601 1 162 . 1 . 1 48 48 LEU N N 15 117.2829762 0.08040129653 . . . . . . . 52 LEU N . 52601 1 163 . 1 . 1 49 49 ALA H H 1 8.315721697 0.0113244462 . . . . . . . 53 ALA H . 52601 1 164 . 1 . 1 49 49 ALA CA C 13 54.19824803 0.05661902006 . . . . . . . 53 ALA CA . 52601 1 165 . 1 . 1 49 49 ALA CB C 13 17.5436116 . . . . . . . . 53 ALA CB . 52601 1 166 . 1 . 1 49 49 ALA N N 15 117.8546485 0.0796916974 . . . . . . . 53 ALA N . 52601 1 167 . 1 . 1 50 50 ALA H H 1 7.447683009 0.009250287919 . . . . . . . 54 ALA H . 52601 1 168 . 1 . 1 50 50 ALA CA C 13 53.36916937 0.01308245578 . . . . . . . 54 ALA CA . 52601 1 169 . 1 . 1 50 50 ALA CB C 13 19.04191558 . . . . . . . . 54 ALA CB . 52601 1 170 . 1 . 1 50 50 ALA N N 15 116.7794745 0.1071863412 . . . . . . . 54 ALA N . 52601 1 171 . 1 . 1 51 51 CYS H H 1 7.679267231 0.01220586773 . . . . . . . 55 CYS H . 52601 1 172 . 1 . 1 51 51 CYS CA C 13 60.5680652 0.01559756061 . . . . . . . 55 CYS CA . 52601 1 173 . 1 . 1 51 51 CYS CB C 13 28.32113875 . . . . . . . . 55 CYS CB . 52601 1 174 . 1 . 1 51 51 CYS N N 15 111.089374 0.04299251178 . . . . . . . 55 CYS N . 52601 1 175 . 1 . 1 52 52 SER H H 1 7.728943438 0.01175392912 . . . . . . . 56 SER H . 52601 1 176 . 1 . 1 52 52 SER CA C 13 55.20205906 0.003740061543 . . . . . . . 56 SER CA . 52601 1 177 . 1 . 1 52 52 SER CB C 13 64.11770206 . . . . . . . . 56 SER CB . 52601 1 178 . 1 . 1 52 52 SER N N 15 116.6550122 0.05343433954 . . . . . . . 56 SER N . 52601 1 179 . 1 . 1 53 53 SER H H 1 8.218363627 0.01012678159 . . . . . . . 57 SER H . 52601 1 180 . 1 . 1 53 53 SER CA C 13 61.64968814 0.02663345743 . . . . . . . 57 SER CA . 52601 1 181 . 1 . 1 53 53 SER N N 15 126.03947 0.06510348703 . . . . . . . 57 SER N . 52601 1 182 . 1 . 1 54 54 TYR H H 1 7.326184954 0.006488350369 . . . . . . . 58 TYR H . 52601 1 183 . 1 . 1 54 54 TYR CA C 13 60.95822375 . . . . . . . . 58 TYR CA . 52601 1 184 . 1 . 1 54 54 TYR CB C 13 38.67750071 0.02675831136 . . . . . . . 58 TYR CB . 52601 1 185 . 1 . 1 54 54 TYR N N 15 121.8902972 0.07350265253 . . . . . . . 58 TYR N . 52601 1 186 . 1 . 1 55 55 PHE H H 1 8.177080896 0.005100525384 . . . . . . . 59 PHE H . 52601 1 187 . 1 . 1 55 55 PHE CA C 13 61.74431349 0.01180055252 . . . . . . . 59 PHE CA . 52601 1 188 . 1 . 1 55 55 PHE N N 15 116.3085811 0.03985924364 . . . . . . . 59 PHE N . 52601 1 189 . 1 . 1 56 56 HIS H H 1 8.748375414 0.004847028415 . . . . . . . 60 HIS H . 52601 1 190 . 1 . 1 56 56 HIS CA C 13 61.74275562 0.02104255162 . . . . . . . 60 HIS CA . 52601 1 191 . 1 . 1 56 56 HIS CB C 13 29.55547736 . . . . . . . . 60 HIS CB . 52601 1 192 . 1 . 1 56 56 HIS N N 15 119.7140817 0.07755718341 . . . . . . . 60 HIS N . 52601 1 193 . 1 . 1 57 57 SER H H 1 7.927267398 0.005711124762 . . . . . . . 61 SER H . 52601 1 194 . 1 . 1 57 57 SER CA C 13 60.91311202 0.01182370323 . . . . . . . 61 SER CA . 52601 1 195 . 1 . 1 57 57 SER CB C 13 62.58031279 0.0844908159 . . . . . . . 61 SER CB . 52601 1 196 . 1 . 1 57 57 SER N N 15 110.9422417 0.07623566862 . . . . . . . 61 SER N . 52601 1 197 . 1 . 1 58 58 ARG H H 1 7.292015274 0.004296770336 . . . . . . . 62 ARG H . 52601 1 198 . 1 . 1 58 58 ARG CA C 13 55.93916999 0.03870674985 . . . . . . . 62 ARG CA . 52601 1 199 . 1 . 1 58 58 ARG CB C 13 29.53655339 . . . . . . . . 62 ARG CB . 52601 1 200 . 1 . 1 58 58 ARG N N 15 118.3968175 0.03996696758 . . . . . . . 62 ARG N . 52601 1 201 . 1 . 1 59 59 ILE H H 1 7.764468572 0.007866168838 . . . . . . . 63 ILE H . 52601 1 202 . 1 . 1 59 59 ILE CA C 13 63.14389614 0.03178537306 . . . . . . . 63 ILE CA . 52601 1 203 . 1 . 1 59 59 ILE CB C 13 39.17210155 . . . . . . . . 63 ILE CB . 52601 1 204 . 1 . 1 59 59 ILE N N 15 117.3563952 0.04991048043 . . . . . . . 63 ILE N . 52601 1 205 . 1 . 1 60 60 VAL H H 1 7.908347402 0.02793401386 . . . . . . . 64 VAL H . 52601 1 206 . 1 . 1 60 60 VAL CA C 13 64.82191383 0.01570536825 . . . . . . . 64 VAL CA . 52601 1 207 . 1 . 1 60 60 VAL CB C 13 29.88193084 0.08055304392 . . . . . . . 64 VAL CB . 52601 1 208 . 1 . 1 60 60 VAL N N 15 119.1393644 0.04968070162 . . . . . . . 64 VAL N . 52601 1 209 . 1 . 1 61 61 GLY H H 1 8.63990226 0.01363869027 . . . . . . . 65 GLY H . 52601 1 210 . 1 . 1 61 61 GLY CA C 13 44.56217921 0.02957288707 . . . . . . . 65 GLY CA . 52601 1 211 . 1 . 1 61 61 GLY N N 15 113.4808747 0.0652850856 . . . . . . . 65 GLY N . 52601 1 212 . 1 . 1 62 62 GLN H H 1 7.508698082 0.003795746166 . . . . . . . 66 GLN H . 52601 1 213 . 1 . 1 62 62 GLN CA C 13 54.29226188 0.003820111248 . . . . . . . 66 GLN CA . 52601 1 214 . 1 . 1 62 62 GLN CB C 13 27.93735609 0.01795989348 . . . . . . . 66 GLN CB . 52601 1 215 . 1 . 1 62 62 GLN N N 15 118.2613071 0.04303512035 . . . . . . . 66 GLN N . 52601 1 216 . 1 . 1 63 63 ALA H H 1 8.393821872 0.00609476267 . . . . . . . 67 ALA H . 52601 1 217 . 1 . 1 63 63 ALA CA C 13 51.95420695 0.01173518953 . . . . . . . 67 ALA CA . 52601 1 218 . 1 . 1 63 63 ALA CB C 13 18.47274709 0.0001940016827 . . . . . . . 67 ALA CB . 52601 1 219 . 1 . 1 63 63 ALA N N 15 124.3984858 0.03382840087 . . . . . . . 67 ALA N . 52601 1 220 . 1 . 1 64 64 ASP H H 1 8.198501266 0.006439843384 . . . . . . . 68 ASP H . 52601 1 221 . 1 . 1 64 64 ASP CA C 13 54.40821482 0.003560874187 . . . . . . . 68 ASP CA . 52601 1 222 . 1 . 1 64 64 ASP CB C 13 40.72565096 . . . . . . . . 68 ASP CB . 52601 1 223 . 1 . 1 64 64 ASP N N 15 118.8312923 0.03745891936 . . . . . . . 68 ASP N . 52601 1 224 . 1 . 1 65 65 GLY H H 1 8.163909654 0.003336756292 . . . . . . . 69 GLY H . 52601 1 225 . 1 . 1 65 65 GLY CA C 13 44.12243694 0.02202748655 . . . . . . . 69 GLY CA . 52601 1 226 . 1 . 1 65 65 GLY N N 15 108.8558897 0.03943269126 . . . . . . . 69 GLY N . 52601 1 227 . 1 . 1 66 66 GLU H H 1 8.236114913 0.008803498307 . . . . . . . 70 GLU H . 52601 1 228 . 1 . 1 66 66 GLU CA C 13 56.70449329 0.00429880168 . . . . . . . 70 GLU CA . 52601 1 229 . 1 . 1 66 66 GLU CB C 13 29.33587081 0.03712363473 . . . . . . . 70 GLU CB . 52601 1 230 . 1 . 1 66 66 GLU N N 15 120.9569888 0.03334608303 . . . . . . . 70 GLU N . 52601 1 231 . 1 . 1 67 67 LEU H H 1 8.066740001 0.01198317588 . . . . . . . 71 LEU H . 52601 1 232 . 1 . 1 67 67 LEU CA C 13 53.87466489 0.02600636853 . . . . . . . 71 LEU CA . 52601 1 233 . 1 . 1 67 67 LEU CB C 13 43.42931202 0.006466319256 . . . . . . . 71 LEU CB . 52601 1 234 . 1 . 1 67 67 LEU N N 15 125.2016004 0.04014963485 . . . . . . . 71 LEU N . 52601 1 235 . 1 . 1 68 68 ASN H H 1 8.633518493 0.005650581325 . . . . . . . 72 ASN H . 52601 1 236 . 1 . 1 68 68 ASN CA C 13 51.65742641 0.08097688299 . . . . . . . 72 ASN CA . 52601 1 237 . 1 . 1 68 68 ASN CB C 13 40.60758065 0.02454264852 . . . . . . . 72 ASN CB . 52601 1 238 . 1 . 1 68 68 ASN N N 15 124.3171339 0.06195704358 . . . . . . . 72 ASN N . 52601 1 239 . 1 . 1 69 69 ILE H H 1 9.133408646 0.003652187594 . . . . . . . 73 ILE H . 52601 1 240 . 1 . 1 69 69 ILE CA C 13 59.99238479 0.0008983437421 . . . . . . . 73 ILE CA . 52601 1 241 . 1 . 1 69 69 ILE CB C 13 40.17170447 0.06553010206 . . . . . . . 73 ILE CB . 52601 1 242 . 1 . 1 69 69 ILE N N 15 123.0886353 0.02544835782 . . . . . . . 73 ILE N . 52601 1 243 . 1 . 1 70 70 THR H H 1 9.000201902 0.007679970269 . . . . . . . 74 THR H . 52601 1 244 . 1 . 1 70 70 THR CA C 13 61.92186834 0.02589050985 . . . . . . . 74 THR CA . 52601 1 245 . 1 . 1 70 70 THR CB C 13 68.77411799 0.03960839332 . . . . . . . 74 THR CB . 52601 1 246 . 1 . 1 70 70 THR N N 15 125.0512402 0.04921865376 . . . . . . . 74 THR N . 52601 1 247 . 1 . 1 71 71 LEU H H 1 8.659120364 0.01025202613 . . . . . . . 75 LEU H . 52601 1 248 . 1 . 1 71 71 LEU CA C 13 51.55167243 . . . . . . . . 75 LEU CA . 52601 1 249 . 1 . 1 71 71 LEU CB C 13 38.43232186 . . . . . . . . 75 LEU CB . 52601 1 250 . 1 . 1 71 71 LEU N N 15 128.3950875 0.05784322236 . . . . . . . 75 LEU N . 52601 1 251 . 1 . 1 72 72 PRO CA C 13 62.19292782 0.01602477144 . . . . . . . 76 PRO CA . 52601 1 252 . 1 . 1 72 72 PRO CB C 13 31.80678284 . . . . . . . . 76 PRO CB . 52601 1 253 . 1 . 1 73 73 GLU H H 1 8.537222486 0.01076395337 . . . . . . . 77 GLU H . 52601 1 254 . 1 . 1 73 73 GLU CA C 13 58.25011514 0.01176480104 . . . . . . . 77 GLU CA . 52601 1 255 . 1 . 1 73 73 GLU CB C 13 28.39975468 . . . . . . . . 77 GLU CB . 52601 1 256 . 1 . 1 73 73 GLU N N 15 116.760469 0.0450229402 . . . . . . . 77 GLU N . 52601 1 257 . 1 . 1 74 74 GLU H H 1 8.621320629 . . . . . . . . 78 GLU H . 52601 1 258 . 1 . 1 74 74 GLU CA C 13 58.8116242 0.04336388782 . . . . . . . 78 GLU CA . 52601 1 259 . 1 . 1 74 74 GLU CB C 13 28.33992894 . . . . . . . . 78 GLU CB . 52601 1 260 . 1 . 1 74 74 GLU N N 15 118.0559398 . . . . . . . . 78 GLU N . 52601 1 261 . 1 . 1 75 75 VAL H H 1 7.899779262 0.00624051853 . . . . . . . 79 VAL H . 52601 1 262 . 1 . 1 75 75 VAL CA C 13 61.46342023 0.02047976318 . . . . . . . 79 VAL CA . 52601 1 263 . 1 . 1 75 75 VAL CB C 13 29.76460529 0.03951580205 . . . . . . . 79 VAL CB . 52601 1 264 . 1 . 1 75 75 VAL N N 15 118.7308733 0.08097059255 . . . . . . . 79 VAL N . 52601 1 265 . 1 . 1 76 76 THR H H 1 7.175161748 0.003344324559 . . . . . . . 80 THR H . 52601 1 266 . 1 . 1 76 76 THR CA C 13 57.8211007 0.02535404985 . . . . . . . 80 THR CA . 52601 1 267 . 1 . 1 76 76 THR CB C 13 70.7701438 0.06066643678 . . . . . . . 80 THR CB . 52601 1 268 . 1 . 1 76 76 THR N N 15 115.0773085 0.03891432099 . . . . . . . 80 THR N . 52601 1 269 . 1 . 1 77 77 VAL H H 1 9.741434288 0.006079650678 . . . . . . . 81 VAL H . 52601 1 270 . 1 . 1 77 77 VAL CA C 13 67.53318785 . . . . . . . . 81 VAL CA . 52601 1 271 . 1 . 1 77 77 VAL CB C 13 30.62387373 . . . . . . . . 81 VAL CB . 52601 1 272 . 1 . 1 77 77 VAL N N 15 123.8622052 0.04510513371 . . . . . . . 81 VAL N . 52601 1 273 . 1 . 1 78 78 LYS H H 1 8.218058418 0.003981755123 . . . . . . . 82 LYS H . 52601 1 274 . 1 . 1 78 78 LYS CA C 13 58.55929856 0.02133952321 . . . . . . . 82 LYS CA . 52601 1 275 . 1 . 1 78 78 LYS CB C 13 31.37604798 . . . . . . . . 82 LYS CB . 52601 1 276 . 1 . 1 78 78 LYS N N 15 118.1380973 0.07623509041 . . . . . . . 82 LYS N . 52601 1 277 . 1 . 1 79 79 GLY H H 1 7.453270863 0.006223644264 . . . . . . . 83 GLY H . 52601 1 278 . 1 . 1 79 79 GLY CA C 13 45.071 . . . . . . . . 83 GLY CA . 52601 1 279 . 1 . 1 79 79 GLY N N 15 101.4696908 0.03490655171 . . . . . . . 83 GLY N . 52601 1 280 . 1 . 1 80 80 PHE H H 1 8.621444687 . . . . . . . . 84 PHE H . 52601 1 281 . 1 . 1 80 80 PHE CA C 13 60.60131735 . . . . . . . . 84 PHE CA . 52601 1 282 . 1 . 1 80 80 PHE N N 15 118.0875987 . . . . . . . . 84 PHE N . 52601 1 283 . 1 . 1 81 81 GLU H H 1 9.092000519 0.01194886645 . . . . . . . 85 GLU H . 52601 1 284 . 1 . 1 81 81 GLU CA C 13 61.07367644 . . . . . . . . 85 GLU CA . 52601 1 285 . 1 . 1 81 81 GLU N N 15 120.7280483 0.01846166016 . . . . . . . 85 GLU N . 52601 1 286 . 1 . 1 82 82 PRO CA C 13 62.86711646 . . . . . . . . 86 PRO CA . 52601 1 287 . 1 . 1 83 83 LEU H H 1 7.19601714 0.008519894698 . . . . . . . 87 LEU H . 52601 1 288 . 1 . 1 83 83 LEU CA C 13 58.83554684 0.003173713427 . . . . . . . 87 LEU CA . 52601 1 289 . 1 . 1 83 83 LEU N N 15 119.288691 0.03800802053 . . . . . . . 87 LEU N . 52601 1 290 . 1 . 1 84 84 ILE H H 1 8.149365781 0.003538813531 . . . . . . . 88 ILE H . 52601 1 291 . 1 . 1 84 84 ILE CA C 13 60.89546988 0.06558270744 . . . . . . . 88 ILE CA . 52601 1 292 . 1 . 1 84 84 ILE N N 15 123.7244606 0.04924049766 . . . . . . . 88 ILE N . 52601 1 293 . 1 . 1 85 85 GLN H H 1 8.600560643 0.004460962758 . . . . . . . 89 GLN H . 52601 1 294 . 1 . 1 85 85 GLN CA C 13 54.40920904 0.05690028089 . . . . . . . 89 GLN CA . 52601 1 295 . 1 . 1 85 85 GLN N N 15 121.8947808 0.101565654 . . . . . . . 89 GLN N . 52601 1 296 . 1 . 1 86 86 PHE H H 1 6.914781827 0.01250589352 . . . . . . . 90 PHE H . 52601 1 297 . 1 . 1 86 86 PHE CA C 13 59.87246222 . . . . . . . . 90 PHE CA . 52601 1 298 . 1 . 1 86 86 PHE N N 15 109.4561689 0.08132028925 . . . . . . . 90 PHE N . 52601 1 299 . 1 . 1 87 87 ALA H H 1 8.962859949 0.007312431332 . . . . . . . 91 ALA H . 52601 1 300 . 1 . 1 87 87 ALA CA C 13 53.67456637 . . . . . . . . 91 ALA CA . 52601 1 301 . 1 . 1 87 87 ALA CB C 13 18.69466081 . . . . . . . . 91 ALA CB . 52601 1 302 . 1 . 1 87 87 ALA N N 15 120.9989514 0.05223304716 . . . . . . . 91 ALA N . 52601 1 303 . 1 . 1 88 88 TYR H H 1 7.640574931 0.007592063 . . . . . . . 92 TYR H . 52601 1 304 . 1 . 1 88 88 TYR CA C 13 54.67649179 . . . . . . . . 92 TYR CA . 52601 1 305 . 1 . 1 88 88 TYR N N 15 118.1657374 0.0857830772 . . . . . . . 92 TYR N . 52601 1 306 . 1 . 1 89 89 THR H H 1 7.297016622 . . . . . . . . 93 THR H . 52601 1 307 . 1 . 1 89 89 THR CA C 13 62.19344316 0.01353319733 . . . . . . . 93 THR CA . 52601 1 308 . 1 . 1 89 89 THR N N 15 104.0938787 . . . . . . . . 93 THR N . 52601 1 309 . 1 . 1 91 91 LYS H H 1 9.373463903 . . . . . . . . 95 LYS H . 52601 1 310 . 1 . 1 91 91 LYS CA C 13 54.63685698 . . . . . . . . 95 LYS CA . 52601 1 311 . 1 . 1 91 91 LYS N N 15 110.8437333 . . . . . . . . 95 LYS N . 52601 1 312 . 1 . 1 92 92 LEU H H 1 9.600807934 0.001907722124 . . . . . . . 96 LEU H . 52601 1 313 . 1 . 1 92 92 LEU CA C 13 52.4431344 . . . . . . . . 96 LEU CA . 52601 1 314 . 1 . 1 92 92 LEU N N 15 128.8565045 0.02545488189 . . . . . . . 96 LEU N . 52601 1 315 . 1 . 1 93 93 ILE H H 1 8.401010772 0.0728628337 . . . . . . . 97 ILE H . 52601 1 316 . 1 . 1 93 93 ILE CA C 13 60.167 . . . . . . . . 97 ILE CA . 52601 1 317 . 1 . 1 93 93 ILE N N 15 126.8320181 1.274191679 . . . . . . . 97 ILE N . 52601 1 318 . 1 . 1 94 94 LEU H H 1 8.725441858 0.004660646323 . . . . . . . 98 LEU H . 52601 1 319 . 1 . 1 94 94 LEU CA C 13 52.50250484 0.001942867954 . . . . . . . 98 LEU CA . 52601 1 320 . 1 . 1 94 94 LEU N N 15 127.2354282 0.1276972838 . . . . . . . 98 LEU N . 52601 1 321 . 1 . 1 95 95 SER H H 1 8.983060231 0.003853703884 . . . . . . . 99 SER H . 52601 1 322 . 1 . 1 95 95 SER CA C 13 55.2918334 0.006206155985 . . . . . . . 99 SER CA . 52601 1 323 . 1 . 1 95 95 SER CB C 13 67.46501313 0.006167196866 . . . . . . . 99 SER CB . 52601 1 324 . 1 . 1 95 95 SER N N 15 115.2928026 0.1482835152 . . . . . . . 99 SER N . 52601 1 325 . 1 . 1 96 96 LYS H H 1 8.664129253 0.01172680587 . . . . . . . 100 LYS H . 52601 1 326 . 1 . 1 96 96 LYS CA C 13 58.79604498 0.002926767047 . . . . . . . 100 LYS CA . 52601 1 327 . 1 . 1 96 96 LYS CB C 13 31.04644378 0.04589092481 . . . . . . . 100 LYS CB . 52601 1 328 . 1 . 1 96 96 LYS N N 15 120.2470707 0.1209530497 . . . . . . . 100 LYS N . 52601 1 329 . 1 . 1 97 97 GLU H H 1 7.990415814 0.009123285668 . . . . . . . 101 GLU H . 52601 1 330 . 1 . 1 97 97 GLU CA C 13 57.87033845 0.01628633312 . . . . . . . 101 GLU CA . 52601 1 331 . 1 . 1 97 97 GLU CB C 13 28.80442574 0.0569497426 . . . . . . . 101 GLU CB . 52601 1 332 . 1 . 1 97 97 GLU N N 15 114.5341133 0.03163944476 . . . . . . . 101 GLU N . 52601 1 333 . 1 . 1 98 98 ASN H H 1 7.706113265 0.007773175242 . . . . . . . 102 ASN H . 52601 1 334 . 1 . 1 98 98 ASN CA C 13 51.74838514 0.03441609165 . . . . . . . 102 ASN CA . 52601 1 335 . 1 . 1 98 98 ASN CB C 13 39.13931499 . . . . . . . . 102 ASN CB . 52601 1 336 . 1 . 1 98 98 ASN N N 15 115.1759554 0.02495965224 . . . . . . . 102 ASN N . 52601 1 337 . 1 . 1 99 99 VAL H H 1 7.923592352 0.02408392739 . . . . . . . 103 VAL H . 52601 1 338 . 1 . 1 99 99 VAL CA C 13 66.52007725 0.0008257272192 . . . . . . . 103 VAL CA . 52601 1 339 . 1 . 1 99 99 VAL N N 15 121.1870823 0.07596955235 . . . . . . . 103 VAL N . 52601 1 340 . 1 . 1 100 100 ASP H H 1 8.036322719 0.002720646092 . . . . . . . 104 ASP H . 52601 1 341 . 1 . 1 100 100 ASP CA C 13 57.31256128 0.01759976634 . . . . . . . 104 ASP CA . 52601 1 342 . 1 . 1 100 100 ASP CB C 13 39.4791911 . . . . . . . . 104 ASP CB . 52601 1 343 . 1 . 1 100 100 ASP N N 15 121.0130415 0.08517704191 . . . . . . . 104 ASP N . 52601 1 344 . 1 . 1 101 101 GLU H H 1 8.064132734 0.01159110361 . . . . . . . 105 GLU H . 52601 1 345 . 1 . 1 101 101 GLU CA C 13 58.72230004 0.001817300167 . . . . . . . 105 GLU CA . 52601 1 346 . 1 . 1 101 101 GLU CB C 13 28.02008133 . . . . . . . . 105 GLU CB . 52601 1 347 . 1 . 1 101 101 GLU N N 15 120.021943 0.04490668606 . . . . . . . 105 GLU N . 52601 1 348 . 1 . 1 102 102 VAL H H 1 8.715643706 0.005964121153 . . . . . . . 106 VAL H . 52601 1 349 . 1 . 1 102 102 VAL CA C 13 66.12652528 0.01226676141 . . . . . . . 106 VAL CA . 52601 1 350 . 1 . 1 102 102 VAL CB C 13 30.59164582 . . . . . . . . 106 VAL CB . 52601 1 351 . 1 . 1 102 102 VAL N N 15 120.8039021 0.04320167773 . . . . . . . 106 VAL N . 52601 1 352 . 1 . 1 103 103 CYS H H 1 8.368925449 0.008152248993 . . . . . . . 107 CYS H . 52601 1 353 . 1 . 1 103 103 CYS CA C 13 63.46150176 0.01390419544 . . . . . . . 107 CYS CA . 52601 1 354 . 1 . 1 103 103 CYS CB C 13 25.46775951 . . . . . . . . 107 CYS CB . 52601 1 355 . 1 . 1 103 103 CYS N N 15 118.4611083 0.03225224145 . . . . . . . 107 CYS N . 52601 1 356 . 1 . 1 104 104 LYS H H 1 7.658828436 0.007483009015 . . . . . . . 108 LYS H . 52601 1 357 . 1 . 1 104 104 LYS CA C 13 58.85653683 0.002866577399 . . . . . . . 108 LYS CA . 52601 1 358 . 1 . 1 104 104 LYS N N 15 118.5039606 0.03722426436 . . . . . . . 108 LYS N . 52601 1 359 . 1 . 1 105 105 CYS H H 1 8.02261355 0.008498276021 . . . . . . . 109 CYS H . 52601 1 360 . 1 . 1 105 105 CYS CA C 13 64.26875322 . . . . . . . . 109 CYS CA . 52601 1 361 . 1 . 1 105 105 CYS N N 15 119.1929893 0.03254571598 . . . . . . . 109 CYS N . 52601 1 362 . 1 . 1 106 106 VAL H H 1 8.794764996 0.008872544456 . . . . . . . 110 VAL H . 52601 1 363 . 1 . 1 106 106 VAL CA C 13 67.1686156 0.05169500996 . . . . . . . 110 VAL CA . 52601 1 364 . 1 . 1 106 106 VAL N N 15 122.2991026 0.03703680659 . . . . . . . 110 VAL N . 52601 1 365 . 1 . 1 107 107 GLU H H 1 7.231126892 0.01657324447 . . . . . . . 111 GLU H . 52601 1 366 . 1 . 1 107 107 GLU CA C 13 58.12471406 0.02457191124 . . . . . . . 111 GLU CA . 52601 1 367 . 1 . 1 107 107 GLU CB C 13 28.46813751 . . . . . . . . 111 GLU CB . 52601 1 368 . 1 . 1 107 107 GLU N N 15 117.3597801 0.09605316275 . . . . . . . 111 GLU N . 52601 1 369 . 1 . 1 108 108 PHE H H 1 8.451149126 0.01354508672 . . . . . . . 112 PHE H . 52601 1 370 . 1 . 1 108 108 PHE CA C 13 61.38207059 . . . . . . . . 112 PHE CA . 52601 1 371 . 1 . 1 108 108 PHE N N 15 120.1056773 0.07835023997 . . . . . . . 112 PHE N . 52601 1 372 . 1 . 1 109 109 LEU H H 1 8.254530114 0.004747910284 . . . . . . . 113 LEU H . 52601 1 373 . 1 . 1 109 109 LEU CA C 13 53.38352361 0.02752852956 . . . . . . . 113 LEU CA . 52601 1 374 . 1 . 1 109 109 LEU N N 15 111.792958 0.0473575217 . . . . . . . 113 LEU N . 52601 1 375 . 1 . 1 110 110 SER H H 1 8.00538855 0.01078483678 . . . . . . . 114 SER H . 52601 1 376 . 1 . 1 110 110 SER CA C 13 58.32358778 0.01523356416 . . . . . . . 114 SER CA . 52601 1 377 . 1 . 1 110 110 SER CB C 13 61.03358843 . . . . . . . . 114 SER CB . 52601 1 378 . 1 . 1 110 110 SER N N 15 120.4910594 0.1801150749 . . . . . . . 114 SER N . 52601 1 379 . 1 . 1 111 111 VAL H H 1 7.11165918 . . . . . . . . 115 VAL H . 52601 1 380 . 1 . 1 111 111 VAL CA C 13 61.92803053 0.006049767146 . . . . . . . 115 VAL CA . 52601 1 381 . 1 . 1 111 111 VAL N N 15 118.4015455 . . . . . . . . 115 VAL N . 52601 1 382 . 1 . 1 112 112 HIS H H 1 7.596976258 0.0248751835 . . . . . . . 116 HIS H . 52601 1 383 . 1 . 1 112 112 HIS CA C 13 54.13605215 0.009205673884 . . . . . . . 116 HIS CA . 52601 1 384 . 1 . 1 112 112 HIS CB C 13 29.55643152 0.001310404731 . . . . . . . 116 HIS CB . 52601 1 385 . 1 . 1 112 112 HIS N N 15 125.2746366 0.5422960794 . . . . . . . 116 HIS N . 52601 1 386 . 1 . 1 113 113 ASN H H 1 8.590558122 0.01266728488 . . . . . . . 117 ASN H . 52601 1 387 . 1 . 1 113 113 ASN CA C 13 54.26163159 . . . . . . . . 117 ASN CA . 52601 1 388 . 1 . 1 113 113 ASN CB C 13 36.32005829 0.08455426393 . . . . . . . 117 ASN CB . 52601 1 389 . 1 . 1 113 113 ASN N N 15 108.3086134 0.1239962124 . . . . . . . 117 ASN N . 52601 1 390 . 1 . 1 114 114 ILE H H 1 8.293437521 0.0182343204 . . . . . . . 118 ILE H . 52601 1 391 . 1 . 1 114 114 ILE CA C 13 60.54071076 0.025057622 . . . . . . . 118 ILE CA . 52601 1 392 . 1 . 1 114 114 ILE CB C 13 38.00389986 0.06252064478 . . . . . . . 118 ILE CB . 52601 1 393 . 1 . 1 114 114 ILE N N 15 119.8069355 0.07775592065 . . . . . . . 118 ILE N . 52601 1 394 . 1 . 1 115 115 GLU H H 1 7.198008386 0.005895782255 . . . . . . . 119 GLU H . 52601 1 395 . 1 . 1 115 115 GLU CA C 13 55.60459855 0.06208727792 . . . . . . . 119 GLU CA . 52601 1 396 . 1 . 1 115 115 GLU CB C 13 29.34661229 0.03036540652 . . . . . . . 119 GLU CB . 52601 1 397 . 1 . 1 115 115 GLU N N 15 126.4762878 0.07848743746 . . . . . . . 119 GLU N . 52601 1 398 . 1 . 1 116 116 GLU H H 1 8.715607918 0.01198214554 . . . . . . . 120 GLU H . 52601 1 399 . 1 . 1 116 116 GLU CA C 13 58.49035235 0.01302783718 . . . . . . . 120 GLU CA . 52601 1 400 . 1 . 1 116 116 GLU CB C 13 28.23141486 0.04918299746 . . . . . . . 120 GLU CB . 52601 1 401 . 1 . 1 116 116 GLU N N 15 123.5309594 0.04367960851 . . . . . . . 120 GLU N . 52601 1 402 . 1 . 1 117 117 SER H H 1 8.103377034 0.0098339372 . . . . . . . 121 SER H . 52601 1 403 . 1 . 1 117 117 SER CA C 13 59.80083643 . . . . . . . . 121 SER CA . 52601 1 404 . 1 . 1 117 117 SER CB C 13 61.66529049 0.03660609844 . . . . . . . 121 SER CB . 52601 1 405 . 1 . 1 117 117 SER N N 15 113.8187642 0.1084835021 . . . . . . . 121 SER N . 52601 1 406 . 1 . 1 118 118 CYS H H 1 7.44282596 0.01536210979 . . . . . . . 122 CYS H . 52601 1 407 . 1 . 1 118 118 CYS CA C 13 60.63233873 0.01348526606 . . . . . . . 122 CYS CA . 52601 1 408 . 1 . 1 118 118 CYS CB C 13 26.03452402 0.008937082851 . . . . . . . 122 CYS CB . 52601 1 409 . 1 . 1 118 118 CYS N N 15 120.0123174 0.06404930244 . . . . . . . 122 CYS N . 52601 1 410 . 1 . 1 119 119 PHE H H 1 6.852816656 0.04871653068 . . . . . . . 123 PHE H . 52601 1 411 . 1 . 1 119 119 PHE CA C 13 57.63902672 0.02218325249 . . . . . . . 123 PHE CA . 52601 1 412 . 1 . 1 119 119 PHE CB C 13 37.32962112 0.03296380199 . . . . . . . 123 PHE CB . 52601 1 413 . 1 . 1 119 119 PHE N N 15 114.0391546 0.1455896933 . . . . . . . 123 PHE N . 52601 1 414 . 1 . 1 120 120 GLN H H 1 7.318196973 0.02273326536 . . . . . . . 124 GLN H . 52601 1 415 . 1 . 1 120 120 GLN CA C 13 56.38953026 0.01836420066 . . . . . . . 124 GLN CA . 52601 1 416 . 1 . 1 120 120 GLN CB C 13 27.52764072 0.04305767203 . . . . . . . 124 GLN CB . 52601 1 417 . 1 . 1 120 120 GLN N N 15 117.4433953 0.05011420372 . . . . . . . 124 GLN N . 52601 1 418 . 1 . 1 121 121 PHE H H 1 7.430819868 0.05646285201 . . . . . . . 125 PHE H . 52601 1 419 . 1 . 1 121 121 PHE CA C 13 57.85665179 0.003593429512 . . . . . . . 125 PHE CA . 52601 1 420 . 1 . 1 121 121 PHE CB C 13 37.2074817 0.02318378733 . . . . . . . 125 PHE CB . 52601 1 421 . 1 . 1 121 121 PHE N N 15 116.3082846 0.09076170445 . . . . . . . 125 PHE N . 52601 1 422 . 1 . 1 122 122 LEU H H 1 7.172040817 0.1528376809 . . . . . . . 126 LEU H . 52601 1 423 . 1 . 1 122 122 LEU CA C 13 54.72394742 0.004308720667 . . . . . . . 126 LEU CA . 52601 1 424 . 1 . 1 122 122 LEU CB C 13 41.00200416 0.03762040937 . . . . . . . 126 LEU CB . 52601 1 425 . 1 . 1 122 122 LEU N N 15 119.6175819 0.4356788487 . . . . . . . 126 LEU N . 52601 1 426 . 1 . 1 123 123 LYS H H 1 7.521098149 0.004559983014 . . . . . . . 127 LYS H . 52601 1 427 . 1 . 1 123 123 LYS CA C 13 55.3367666 0.01513929546 . . . . . . . 127 LYS CA . 52601 1 428 . 1 . 1 123 123 LYS CB C 13 31.89701075 0.01759500414 . . . . . . . 127 LYS CB . 52601 1 429 . 1 . 1 123 123 LYS N N 15 120.3014174 0.09058804375 . . . . . . . 127 LYS N . 52601 1 430 . 1 . 1 124 124 PHE H H 1 7.507974803 0.02804411476 . . . . . . . 128 PHE H . 52601 1 431 . 1 . 1 124 124 PHE CA C 13 58.6539667 . . . . . . . . 128 PHE CA . 52601 1 432 . 1 . 1 124 124 PHE CB C 13 39.37615721 . . . . . . . . 128 PHE CB . 52601 1 433 . 1 . 1 124 124 PHE N N 15 125.2259138 0.1036009016 . . . . . . . 128 PHE N . 52601 1 stop_ save_