data_53356 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53356 _Entry.Title ; Partial NMR assignment of the CarD transcription factor from Mycobacterium smegmatis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-09-19 _Entry.Accession_date 2025-09-19 _Entry.Last_release_date 2025-09-19 _Entry.Original_release_date 2025-09-19 _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 'Partial assignment of the CarD homodimer in solution' _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 Martin Cerny . . . 0000-0002-8231-9634 53356 2 Mahmoud Shoman . . . . 53356 3 Jarmila Hnilicova . . . 0000-0002-0953-491X 53356 4 Lukas Zidek . . . 0000-0002-8013-0336 53356 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Protein Structure and Dynamics group, CEITEC MU' . 53356 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53356 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 100 53356 '15N chemical shifts' 56 53356 '1H chemical shifts' 56 53356 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 . . 2025-09-23 . original BMRB . 53356 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52735 'Assignment of the interaction partner (free), part of the publication data' 53356 BMRB 53355 'Assignment of the interaction partner in complex with CarD, part of the publication data' 53356 BMRB 53357 'Partial NMR assignment of the CarD transcription factor in complex with CrsL regulator from Mycobacterium smegmatis' 53356 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53356 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Expanding the CarD interaction network: CrsL is a novel transcription regulator in actinobacteria ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Mahmoud Shoman . . . . 53356 1 2 Martin Cerny . . . . 53356 1 3 Jitka 'Jirat Matejckova' . . . . 53356 1 4 Marek Schwarz . . . . 53356 1 5 Nabajyoti Borah . . . . 53356 1 6 Viola 'Vankova Hausnerova' . . . . 53356 1 7 Silvia Neva . . . . 53356 1 8 Michaela Sikova . . . . 53356 1 9 Hana Sanderova . . . . 53356 1 10 Petr Halada . . . . 53356 1 11 Martin Hubalek . . . . 53356 1 12 Vera Dvorakova . . . . 53356 1 13 Martin Prevorovsky . . . . 53356 1 14 Jana Holubova . . . . 53356 1 15 Ondrej Stanek . . . . 53356 1 16 Libor Krasny . . . . 53356 1 17 Lukas Zidek . . . . 53356 1 18 Jarmila Hnilicova . . . . 53356 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53356 _Assembly.ID 1 _Assembly.Name 'CarD in solution' _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 35982.88 _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 CarD 1 $entity_1 . . yes native no no . . . 53356 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53356 _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 ; GMIFKVGDTVVYPHHGAALI EAIETRTIKGEQKEYLVLKV AQGDLTVRVPADNAEYVGVR DVVGQEGLDKVFQVLRAPHT EEPTNWSRRYKANLEKLASG DVNKVAEVVRDLWRRDQERG LSAGEKRMLAKARQILVGEL ALAENTDDAKAETILDEVLA AAS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residue 1 (G), represents a remain of N-terminal 6His-tag cleaved by TEV protease.' _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 163 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17991.44 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The protein exists as a homodimer in the solution, with probable interaction with C-terminal domain' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Global transcription factor' 53356 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 . GLY . 53356 1 2 . MET . 53356 1 3 . ILE . 53356 1 4 . PHE . 53356 1 5 . LYS . 53356 1 6 . VAL . 53356 1 7 . GLY . 53356 1 8 . ASP . 53356 1 9 . THR . 53356 1 10 . VAL . 53356 1 11 . VAL . 53356 1 12 . TYR . 53356 1 13 . PRO . 53356 1 14 . HIS . 53356 1 15 . HIS . 53356 1 16 . GLY . 53356 1 17 . ALA . 53356 1 18 . ALA . 53356 1 19 . LEU . 53356 1 20 . ILE . 53356 1 21 . GLU . 53356 1 22 . ALA . 53356 1 23 . ILE . 53356 1 24 . GLU . 53356 1 25 . THR . 53356 1 26 . ARG . 53356 1 27 . THR . 53356 1 28 . ILE . 53356 1 29 . LYS . 53356 1 30 . GLY . 53356 1 31 . GLU . 53356 1 32 . GLN . 53356 1 33 . LYS . 53356 1 34 . GLU . 53356 1 35 . TYR . 53356 1 36 . LEU . 53356 1 37 . VAL . 53356 1 38 . LEU . 53356 1 39 . LYS . 53356 1 40 . VAL . 53356 1 41 . ALA . 53356 1 42 . GLN . 53356 1 43 . GLY . 53356 1 44 . ASP . 53356 1 45 . LEU . 53356 1 46 . THR . 53356 1 47 . VAL . 53356 1 48 . ARG . 53356 1 49 . VAL . 53356 1 50 . PRO . 53356 1 51 . ALA . 53356 1 52 . ASP . 53356 1 53 . ASN . 53356 1 54 . ALA . 53356 1 55 . GLU . 53356 1 56 . TYR . 53356 1 57 . VAL . 53356 1 58 . GLY . 53356 1 59 . VAL . 53356 1 60 . ARG . 53356 1 61 . ASP . 53356 1 62 . VAL . 53356 1 63 . VAL . 53356 1 64 . GLY . 53356 1 65 . GLN . 53356 1 66 . GLU . 53356 1 67 . GLY . 53356 1 68 . LEU . 53356 1 69 . ASP . 53356 1 70 . LYS . 53356 1 71 . VAL . 53356 1 72 . PHE . 53356 1 73 . GLN . 53356 1 74 . VAL . 53356 1 75 . LEU . 53356 1 76 . ARG . 53356 1 77 . ALA . 53356 1 78 . PRO . 53356 1 79 . HIS . 53356 1 80 . THR . 53356 1 81 . GLU . 53356 1 82 . GLU . 53356 1 83 . PRO . 53356 1 84 . THR . 53356 1 85 . ASN . 53356 1 86 . TRP . 53356 1 87 . SER . 53356 1 88 . ARG . 53356 1 89 . ARG . 53356 1 90 . TYR . 53356 1 91 . LYS . 53356 1 92 . ALA . 53356 1 93 . ASN . 53356 1 94 . LEU . 53356 1 95 . GLU . 53356 1 96 . LYS . 53356 1 97 . LEU . 53356 1 98 . ALA . 53356 1 99 . SER . 53356 1 100 . GLY . 53356 1 101 . ASP . 53356 1 102 . VAL . 53356 1 103 . ASN . 53356 1 104 . LYS . 53356 1 105 . VAL . 53356 1 106 . ALA . 53356 1 107 . GLU . 53356 1 108 . VAL . 53356 1 109 . VAL . 53356 1 110 . ARG . 53356 1 111 . ASP . 53356 1 112 . LEU . 53356 1 113 . TRP . 53356 1 114 . ARG . 53356 1 115 . ARG . 53356 1 116 . ASP . 53356 1 117 . GLN . 53356 1 118 . GLU . 53356 1 119 . ARG . 53356 1 120 . GLY . 53356 1 121 . LEU . 53356 1 122 . SER . 53356 1 123 . ALA . 53356 1 124 . GLY . 53356 1 125 . GLU . 53356 1 126 . LYS . 53356 1 127 . ARG . 53356 1 128 . MET . 53356 1 129 . LEU . 53356 1 130 . ALA . 53356 1 131 . LYS . 53356 1 132 . ALA . 53356 1 133 . ARG . 53356 1 134 . GLN . 53356 1 135 . ILE . 53356 1 136 . LEU . 53356 1 137 . VAL . 53356 1 138 . GLY . 53356 1 139 . GLU . 53356 1 140 . LEU . 53356 1 141 . ALA . 53356 1 142 . LEU . 53356 1 143 . ALA . 53356 1 144 . GLU . 53356 1 145 . ASN . 53356 1 146 . THR . 53356 1 147 . ASP . 53356 1 148 . ASP . 53356 1 149 . ALA . 53356 1 150 . LYS . 53356 1 151 . ALA . 53356 1 152 . GLU . 53356 1 153 . THR . 53356 1 154 . ILE . 53356 1 155 . LEU . 53356 1 156 . ASP . 53356 1 157 . GLU . 53356 1 158 . VAL . 53356 1 159 . LEU . 53356 1 160 . ALA . 53356 1 161 . ALA . 53356 1 162 . ALA . 53356 1 163 . SER . 53356 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 . GLY 1 1 53356 1 . MET 2 2 53356 1 . ILE 3 3 53356 1 . PHE 4 4 53356 1 . LYS 5 5 53356 1 . VAL 6 6 53356 1 . GLY 7 7 53356 1 . ASP 8 8 53356 1 . THR 9 9 53356 1 . VAL 10 10 53356 1 . VAL 11 11 53356 1 . TYR 12 12 53356 1 . PRO 13 13 53356 1 . HIS 14 14 53356 1 . HIS 15 15 53356 1 . GLY 16 16 53356 1 . ALA 17 17 53356 1 . ALA 18 18 53356 1 . LEU 19 19 53356 1 . ILE 20 20 53356 1 . GLU 21 21 53356 1 . ALA 22 22 53356 1 . ILE 23 23 53356 1 . GLU 24 24 53356 1 . THR 25 25 53356 1 . ARG 26 26 53356 1 . THR 27 27 53356 1 . ILE 28 28 53356 1 . LYS 29 29 53356 1 . GLY 30 30 53356 1 . GLU 31 31 53356 1 . GLN 32 32 53356 1 . LYS 33 33 53356 1 . GLU 34 34 53356 1 . TYR 35 35 53356 1 . LEU 36 36 53356 1 . VAL 37 37 53356 1 . LEU 38 38 53356 1 . LYS 39 39 53356 1 . VAL 40 40 53356 1 . ALA 41 41 53356 1 . GLN 42 42 53356 1 . GLY 43 43 53356 1 . ASP 44 44 53356 1 . LEU 45 45 53356 1 . THR 46 46 53356 1 . VAL 47 47 53356 1 . ARG 48 48 53356 1 . VAL 49 49 53356 1 . PRO 50 50 53356 1 . ALA 51 51 53356 1 . ASP 52 52 53356 1 . ASN 53 53 53356 1 . ALA 54 54 53356 1 . GLU 55 55 53356 1 . TYR 56 56 53356 1 . VAL 57 57 53356 1 . GLY 58 58 53356 1 . VAL 59 59 53356 1 . ARG 60 60 53356 1 . ASP 61 61 53356 1 . VAL 62 62 53356 1 . VAL 63 63 53356 1 . GLY 64 64 53356 1 . GLN 65 65 53356 1 . GLU 66 66 53356 1 . GLY 67 67 53356 1 . LEU 68 68 53356 1 . ASP 69 69 53356 1 . LYS 70 70 53356 1 . VAL 71 71 53356 1 . PHE 72 72 53356 1 . GLN 73 73 53356 1 . VAL 74 74 53356 1 . LEU 75 75 53356 1 . ARG 76 76 53356 1 . ALA 77 77 53356 1 . PRO 78 78 53356 1 . HIS 79 79 53356 1 . THR 80 80 53356 1 . GLU 81 81 53356 1 . GLU 82 82 53356 1 . PRO 83 83 53356 1 . THR 84 84 53356 1 . ASN 85 85 53356 1 . TRP 86 86 53356 1 . SER 87 87 53356 1 . ARG 88 88 53356 1 . ARG 89 89 53356 1 . TYR 90 90 53356 1 . LYS 91 91 53356 1 . ALA 92 92 53356 1 . ASN 93 93 53356 1 . LEU 94 94 53356 1 . GLU 95 95 53356 1 . LYS 96 96 53356 1 . LEU 97 97 53356 1 . ALA 98 98 53356 1 . SER 99 99 53356 1 . GLY 100 100 53356 1 . ASP 101 101 53356 1 . VAL 102 102 53356 1 . ASN 103 103 53356 1 . LYS 104 104 53356 1 . VAL 105 105 53356 1 . ALA 106 106 53356 1 . GLU 107 107 53356 1 . VAL 108 108 53356 1 . VAL 109 109 53356 1 . ARG 110 110 53356 1 . ASP 111 111 53356 1 . LEU 112 112 53356 1 . TRP 113 113 53356 1 . ARG 114 114 53356 1 . ARG 115 115 53356 1 . ASP 116 116 53356 1 . GLN 117 117 53356 1 . GLU 118 118 53356 1 . ARG 119 119 53356 1 . GLY 120 120 53356 1 . LEU 121 121 53356 1 . SER 122 122 53356 1 . ALA 123 123 53356 1 . GLY 124 124 53356 1 . GLU 125 125 53356 1 . LYS 126 126 53356 1 . ARG 127 127 53356 1 . MET 128 128 53356 1 . LEU 129 129 53356 1 . ALA 130 130 53356 1 . LYS 131 131 53356 1 . ALA 132 132 53356 1 . ARG 133 133 53356 1 . GLN 134 134 53356 1 . ILE 135 135 53356 1 . LEU 136 136 53356 1 . VAL 137 137 53356 1 . GLY 138 138 53356 1 . GLU 139 139 53356 1 . LEU 140 140 53356 1 . ALA 141 141 53356 1 . LEU 142 142 53356 1 . ALA 143 143 53356 1 . GLU 144 144 53356 1 . ASN 145 145 53356 1 . THR 146 146 53356 1 . ASP 147 147 53356 1 . ASP 148 148 53356 1 . ALA 149 149 53356 1 . LYS 150 150 53356 1 . ALA 151 151 53356 1 . GLU 152 152 53356 1 . THR 153 153 53356 1 . ILE 154 154 53356 1 . LEU 155 155 53356 1 . ASP 156 156 53356 1 . GLU 157 157 53356 1 . VAL 158 158 53356 1 . LEU 159 159 53356 1 . ALA 160 160 53356 1 . ALA 161 161 53356 1 . ALA 162 162 53356 1 . SER 163 163 53356 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 53356 _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 . 1772 organism . 'Mycobacterium smegmatis' 'Mycobacterium smegmatis' . . Bacteria . Mycobacterium smegmatis . . . . . . . . . . . MSMEG_6077 . 53356 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 53356 _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 BL21DE3 . . plasmid . . pET302 . . . 53356 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53356 _Sample.ID 1 _Sample.Name CarD _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 7.5, measured at 27dg C' _Sample.Aggregate_sample_number 1 _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 CarD '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 53356 1 2 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 53356 1 3 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 53356 1 4 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 53356 1 5 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 53356 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 53356 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'NMR buffer (high salt)' _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' 300 . mM 53356 1 pH 7.5 . pH 53356 1 pressure 1 . atm 53356 1 temperature 300.15 . K 53356 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53356 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53356 1 'peak picking' . 53356 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53356 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53356 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53356 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version 11.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53356 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 53356 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version '4.0.9, 4.1.4' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53356 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53356 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 950MHZ _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 53356 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53356 1 2 '2D 1H-15N TROSY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53356 1 3 '3D CBCA(CO)NH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53356 1 4 '3D HNCA' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53356 1 5 '3D HNCACB' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53356 1 6 '3D HN(CA)CO' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53356 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' BMRB_CarD_free_sers.tar.gz . 'Time-domain (raw spectral data)' . hsqc_card_free_ser 53356 1 2 '2D 1H-15N TROSY' BMRB_CarD_free_sers.tar.gz . 'Time-domain (raw spectral data)' . trosy_card_free_ser 53356 1 3 '3D CBCA(CO)NH' BMRB_CarD_free_sers.tar.gz . 'Time-domain (raw spectral data)' . cbcaconh_card_free_ser 53356 1 4 '3D HNCA' BMRB_CarD_free_sers.tar.gz . 'Time-domain (raw spectral data)' . hncacb_card_free_ser 53356 1 5 '3D HNCACB' BMRB_CarD_free_sers.tar.gz . 'Time-domain (raw spectral data)' . hncacb_card_free_ser 53356 1 6 '3D HN(CA)CO' BMRB_CarD_free_sers.tar.gz . 'Time-domain (raw spectral data)' . hncaco_card_free_ser 53356 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 53356 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Reference _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 TMS 'methyl protons' . . . . ppm 0 na indirect 0.25145020045668346784 . . . . . 53356 1 H 1 TMS 'methyl protons' . . . . ppm 0 na indirect 1 . . . . . 53356 1 N 15 TMS 'methyl protons' . . . . ppm 0 na indirect 0.10132912041080466785 . . . . . 53356 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 53356 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'CarD free assignment' _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 1 '2D 1H-15N HSQC' . . . 53356 1 3 '3D CBCA(CO)NH' . . . 53356 1 4 '3D HNCA' . . . 53356 1 5 '3D HNCACB' . . . 53356 1 6 '3D HN(CA)CO' . . . 53356 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 . . 53356 1 2 $software_2 . . 53356 1 3 $software_3 . . 53356 1 4 $software_4 . . 53356 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 55.402 0.000 . 1 . . . . . 2 M CA . 53356 1 2 . 1 . 1 2 2 MET CB C 13 33.054 0.101 . 1 . . . . . 2 M CB . 53356 1 3 . 1 . 1 3 3 ILE H H 1 8.029 0.003 . 1 . . . . . 3 I H . 53356 1 4 . 1 . 1 3 3 ILE CA C 13 60.826 0.000 . 1 . . . . . 3 I CA . 53356 1 5 . 1 . 1 3 3 ILE N N 15 121.941 0.069 . 1 . . . . . 3 I N . 53356 1 6 . 1 . 1 4 4 PHE H H 1 7.994 0.007 . 1 . . . . . 4 F H . 53356 1 7 . 1 . 1 4 4 PHE CA C 13 57.500 0.000 . 1 . . . . . 4 F CA . 53356 1 8 . 1 . 1 4 4 PHE CB C 13 40.977 0.000 . 1 . . . . . 4 F CB . 53356 1 9 . 1 . 1 4 4 PHE N N 15 123.708 0.074 . 1 . . . . . 4 F N . 53356 1 10 . 1 . 1 5 5 LYS H H 1 8.570 0.008 . 1 . . . . . 5 K H . 53356 1 11 . 1 . 1 5 5 LYS CA C 13 54.190 0.000 . 1 . . . . . 5 K CA . 53356 1 12 . 1 . 1 5 5 LYS CB C 13 35.377 0.000 . 1 . . . . . 5 K CB . 53356 1 13 . 1 . 1 5 5 LYS N N 15 119.858 0.104 . 1 . . . . . 5 K N . 53356 1 14 . 1 . 1 6 6 VAL H H 1 8.360 0.005 . 1 . . . . . 6 V H . 53356 1 15 . 1 . 1 6 6 VAL CA C 13 65.664 0.000 . 1 . . . . . 6 V CA . 53356 1 16 . 1 . 1 6 6 VAL CB C 13 31.268 0.000 . 1 . . . . . 6 V CB . 53356 1 17 . 1 . 1 6 6 VAL N N 15 121.410 0.168 . 1 . . . . . 6 V N . 53356 1 18 . 1 . 1 7 7 GLY H H 1 9.093 0.004 . 1 . . . . . 7 G H . 53356 1 19 . 1 . 1 7 7 GLY CA C 13 44.604 0.000 . 1 . . . . . 7 G CA . 53356 1 20 . 1 . 1 7 7 GLY N N 15 116.504 0.103 . 1 . . . . . 7 G N . 53356 1 21 . 1 . 1 8 8 ASP H H 1 8.003 0.006 . 1 . . . . . 8 D H . 53356 1 22 . 1 . 1 8 8 ASP CA C 13 55.034 0.000 . 1 . . . . . 8 D CA . 53356 1 23 . 1 . 1 8 8 ASP CB C 13 41.910 0.000 . 1 . . . . . 8 D CB . 53356 1 24 . 1 . 1 8 8 ASP N N 15 121.569 0.091 . 1 . . . . . 8 D N . 53356 1 25 . 1 . 1 9 9 THR H H 1 8.444 0.000 . 1 . . . . . 9 T H . 53356 1 26 . 1 . 1 9 9 THR CA C 13 62.063 0.000 . 1 . . . . . 9 T CA . 53356 1 27 . 1 . 1 9 9 THR CB C 13 70.097 0.000 . 1 . . . . . 9 T CB . 53356 1 28 . 1 . 1 9 9 THR N N 15 115.730 0.087 . 1 . . . . . 9 T N . 53356 1 29 . 1 . 1 10 10 VAL H H 1 8.979 0.007 . 1 . . . . . 10 V H . 53356 1 30 . 1 . 1 10 10 VAL CA C 13 58.425 0.000 . 1 . . . . . 10 V CA . 53356 1 31 . 1 . 1 10 10 VAL N N 15 119.023 0.126 . 1 . . . . . 10 V N . 53356 1 32 . 1 . 1 11 11 VAL H H 1 8.692 0.003 . 1 . . . . . 11 V H . 53356 1 33 . 1 . 1 11 11 VAL CA C 13 61.949 0.000 . 1 . . . . . 11 V CA . 53356 1 34 . 1 . 1 11 11 VAL N N 15 119.793 0.105 . 1 . . . . . 11 V N . 53356 1 35 . 1 . 1 12 12 TYR H H 1 8.495 0.000 . 1 . . . . . 12 Y H . 53356 1 36 . 1 . 1 12 12 TYR CA C 13 54.802 0.000 . 1 . . . . . 12 Y CA . 53356 1 37 . 1 . 1 12 12 TYR N N 15 130.120 0.111 . 1 . . . . . 12 Y N . 53356 1 38 . 1 . 1 15 15 HIS H H 1 8.392 0.000 . 1 . . . . . 15 H H . 53356 1 39 . 1 . 1 15 15 HIS CA C 13 57.611 0.000 . 1 . . . . . 15 H CA . 53356 1 40 . 1 . 1 15 15 HIS CB C 13 32.597 0.000 . 1 . . . . . 15 H CB . 53356 1 41 . 1 . 1 15 15 HIS N N 15 118.534 0.067 . 1 . . . . . 15 H N . 53356 1 42 . 1 . 1 16 16 GLY H H 1 8.480 0.007 . 1 . . . . . 16 G H . 53356 1 43 . 1 . 1 16 16 GLY CA C 13 44.851 0.000 . 1 . . . . . 16 G CA . 53356 1 44 . 1 . 1 16 16 GLY N N 15 108.358 0.148 . 1 . . . . . 16 G N . 53356 1 45 . 1 . 1 17 17 ALA H H 1 8.290 0.000 . 1 . . . . . 17 A H . 53356 1 46 . 1 . 1 17 17 ALA CA C 13 52.547 0.000 . 1 . . . . . 17 A CA . 53356 1 47 . 1 . 1 17 17 ALA CB C 13 18.798 0.000 . 1 . . . . . 17 A CB . 53356 1 48 . 1 . 1 17 17 ALA N N 15 124.546 0.114 . 1 . . . . . 17 A N . 53356 1 49 . 1 . 1 18 18 ALA H H 1 9.348 0.004 . 1 . . . . . 18 A H . 53356 1 50 . 1 . 1 18 18 ALA CA C 13 50.863 0.000 . 1 . . . . . 18 A CA . 53356 1 51 . 1 . 1 18 18 ALA CB C 13 24.434 0.000 . 1 . . . . . 18 A CB . 53356 1 52 . 1 . 1 18 18 ALA N N 15 125.022 0.102 . 1 . . . . . 18 A N . 53356 1 53 . 1 . 1 19 19 LEU H H 1 8.095 0.004 . 1 . . . . . 19 L H . 53356 1 54 . 1 . 1 19 19 LEU CA C 13 53.305 0.000 . 1 . . . . . 19 L CA . 53356 1 55 . 1 . 1 19 19 LEU CB C 13 46.051 0.000 . 1 . . . . . 19 L CB . 53356 1 56 . 1 . 1 19 19 LEU N N 15 121.965 0.095 . 1 . . . . . 19 L N . 53356 1 57 . 1 . 1 20 20 ILE H H 1 8.772 0.001 . 1 . . . . . 20 I H . 53356 1 58 . 1 . 1 20 20 ILE CA C 13 62.790 0.000 . 1 . . . . . 20 I CA . 53356 1 59 . 1 . 1 20 20 ILE N N 15 122.561 0.106 . 1 . . . . . 20 I N . 53356 1 60 . 1 . 1 21 21 GLU H H 1 9.354 0.001 . 1 . . . . . 21 E H . 53356 1 61 . 1 . 1 21 21 GLU CA C 13 57.539 0.000 . 1 . . . . . 21 E CA . 53356 1 62 . 1 . 1 21 21 GLU CB C 13 31.248 0.000 . 1 . . . . . 21 E CB . 53356 1 63 . 1 . 1 21 21 GLU N N 15 131.882 0.105 . 1 . . . . . 21 E N . 53356 1 64 . 1 . 1 22 22 ALA H H 1 7.871 0.006 . 1 . . . . . 22 A H . 53356 1 65 . 1 . 1 22 22 ALA CA C 13 51.773 0.000 . 1 . . . . . 22 A CA . 53356 1 66 . 1 . 1 22 22 ALA CB C 13 21.464 0.000 . 1 . . . . . 22 A CB . 53356 1 67 . 1 . 1 22 22 ALA N N 15 118.139 0.086 . 1 . . . . . 22 A N . 53356 1 68 . 1 . 1 23 23 ILE H H 1 8.406 0.008 . 1 . . . . . 23 I H . 53356 1 69 . 1 . 1 23 23 ILE CA C 13 61.309 0.000 . 1 . . . . . 23 I CA . 53356 1 70 . 1 . 1 23 23 ILE CB C 13 40.400 0.000 . 1 . . . . . 23 I CB . 53356 1 71 . 1 . 1 23 23 ILE N N 15 120.049 0.099 . 1 . . . . . 23 I N . 53356 1 72 . 1 . 1 24 24 GLU H H 1 9.231 0.006 . 1 . . . . . 24 E H . 53356 1 73 . 1 . 1 24 24 GLU CA C 13 54.150 0.000 . 1 . . . . . 24 E CA . 53356 1 74 . 1 . 1 24 24 GLU CB C 13 33.609 0.000 . 1 . . . . . 24 E CB . 53356 1 75 . 1 . 1 24 24 GLU N N 15 127.631 0.139 . 1 . . . . . 24 E N . 53356 1 76 . 1 . 1 25 25 THR H H 1 8.655 0.001 . 1 . . . . . 25 T H . 53356 1 77 . 1 . 1 25 25 THR CA C 13 61.758 0.000 . 1 . . . . . 25 T CA . 53356 1 78 . 1 . 1 25 25 THR CB C 13 70.476 0.000 . 1 . . . . . 25 T CB . 53356 1 79 . 1 . 1 25 25 THR N N 15 117.818 0.090 . 1 . . . . . 25 T N . 53356 1 80 . 1 . 1 26 26 ARG H H 1 9.077 0.003 . 1 . . . . . 26 R H . 53356 1 81 . 1 . 1 26 26 ARG CA C 13 54.484 0.000 . 1 . . . . . 26 R CA . 53356 1 82 . 1 . 1 26 26 ARG CB C 13 33.979 0.000 . 1 . . . . . 26 R CB . 53356 1 83 . 1 . 1 26 26 ARG N N 15 125.453 0.118 . 1 . . . . . 26 R N . 53356 1 84 . 1 . 1 27 27 THR H H 1 8.656 0.003 . 1 . . . . . 27 T H . 53356 1 85 . 1 . 1 27 27 THR CA C 13 62.189 0.000 . 1 . . . . . 27 T CA . 53356 1 86 . 1 . 1 27 27 THR CB C 13 68.981 0.000 . 1 . . . . . 27 T CB . 53356 1 87 . 1 . 1 27 27 THR N N 15 119.619 0.082 . 1 . . . . . 27 T N . 53356 1 88 . 1 . 1 28 28 ILE H H 1 9.008 0.001 . 1 . . . . . 28 I H . 53356 1 89 . 1 . 1 28 28 ILE CA C 13 59.610 0.000 . 1 . . . . . 28 I CA . 53356 1 90 . 1 . 1 28 28 ILE CB C 13 39.678 0.000 . 1 . . . . . 28 I CB . 53356 1 91 . 1 . 1 28 28 ILE N N 15 128.862 0.094 . 1 . . . . . 28 I N . 53356 1 92 . 1 . 1 29 29 LYS CA C 13 57.292 0.000 . 1 . . . . . 29 K CA . 53356 1 93 . 1 . 1 29 29 LYS CB C 13 30.017 0.000 . 1 . . . . . 29 K CB . 53356 1 94 . 1 . 1 30 30 GLY H H 1 8.292 0.001 . 1 . . . . . 30 G H . 53356 1 95 . 1 . 1 30 30 GLY CA C 13 45.423 0.000 . 1 . . . . . 30 G CA . 53356 1 96 . 1 . 1 30 30 GLY N N 15 103.345 0.089 . 1 . . . . . 30 G N . 53356 1 97 . 1 . 1 31 31 GLU H H 1 7.838 0.006 . 1 . . . . . 31 E H . 53356 1 98 . 1 . 1 31 31 GLU CA C 13 54.554 0.000 . 1 . . . . . 31 E CA . 53356 1 99 . 1 . 1 31 31 GLU CB C 13 32.446 0.000 . 1 . . . . . 31 E CB . 53356 1 100 . 1 . 1 31 31 GLU N N 15 120.817 0.099 . 1 . . . . . 31 E N . 53356 1 101 . 1 . 1 32 32 GLN H H 1 8.719 0.005 . 1 . . . . . 32 Q H . 53356 1 102 . 1 . 1 32 32 GLN CA C 13 56.008 0.000 . 1 . . . . . 32 Q CA . 53356 1 103 . 1 . 1 32 32 GLN CB C 13 29.395 0.000 . 1 . . . . . 32 Q CB . 53356 1 104 . 1 . 1 32 32 GLN N N 15 123.248 0.095 . 1 . . . . . 32 Q N . 53356 1 105 . 1 . 1 33 33 LYS H H 1 9.124 0.005 . 1 . . . . . 33 K H . 53356 1 106 . 1 . 1 33 33 LYS CA C 13 54.264 0.000 . 1 . . . . . 33 K CA . 53356 1 107 . 1 . 1 33 33 LYS CB C 13 35.832 0.000 . 1 . . . . . 33 K CB . 53356 1 108 . 1 . 1 33 33 LYS N N 15 126.022 0.101 . 1 . . . . . 33 K N . 53356 1 109 . 1 . 1 34 34 GLU H H 1 8.521 0.005 . 1 . . . . . 34 E H . 53356 1 110 . 1 . 1 34 34 GLU CA C 13 56.180 0.000 . 1 . . . . . 34 E CA . 53356 1 111 . 1 . 1 34 34 GLU CB C 13 31.503 0.000 . 1 . . . . . 34 E CB . 53356 1 112 . 1 . 1 34 34 GLU N N 15 121.886 0.096 . 1 . . . . . 34 E N . 53356 1 113 . 1 . 1 35 35 TYR H H 1 9.671 0.002 . 1 . . . . . 35 Y H . 53356 1 114 . 1 . 1 35 35 TYR CA C 13 57.136 0.000 . 1 . . . . . 35 Y CA . 53356 1 115 . 1 . 1 35 35 TYR CB C 13 41.596 0.000 . 1 . . . . . 35 Y CB . 53356 1 116 . 1 . 1 35 35 TYR N N 15 125.295 0.051 . 1 . . . . . 35 Y N . 53356 1 117 . 1 . 1 36 36 LEU H H 1 9.289 0.010 . 1 . . . . . 36 L H . 53356 1 118 . 1 . 1 36 36 LEU CA C 13 53.013 0.000 . 1 . . . . . 36 L CA . 53356 1 119 . 1 . 1 36 36 LEU CB C 13 43.056 0.000 . 1 . . . . . 36 L CB . 53356 1 120 . 1 . 1 36 36 LEU N N 15 119.374 0.122 . 1 . . . . . 36 L N . 53356 1 121 . 1 . 1 37 37 VAL H H 1 8.509 0.007 . 1 . . . . . 37 V H . 53356 1 122 . 1 . 1 37 37 VAL CA C 13 62.315 0.000 . 1 . . . . . 37 V CA . 53356 1 123 . 1 . 1 37 37 VAL N N 15 123.497 0.093 . 1 . . . . . 37 V N . 53356 1 124 . 1 . 1 38 38 LEU H H 1 9.121 0.004 . 1 . . . . . 38 L H . 53356 1 125 . 1 . 1 38 38 LEU CA C 13 52.585 0.000 . 1 . . . . . 38 L CA . 53356 1 126 . 1 . 1 38 38 LEU CB C 13 43.705 0.000 . 1 . . . . . 38 L CB . 53356 1 127 . 1 . 1 38 38 LEU N N 15 125.989 0.142 . 1 . . . . . 38 L N . 53356 1 128 . 1 . 1 39 39 LYS H H 1 9.091 0.002 . 1 . . . . . 39 K H . 53356 1 129 . 1 . 1 39 39 LYS CA C 13 54.461 0.000 . 1 . . . . . 39 K CA . 53356 1 130 . 1 . 1 39 39 LYS N N 15 122.486 0.109 . 1 . . . . . 39 K N . 53356 1 131 . 1 . 1 40 40 VAL H H 1 8.845 0.000 . 1 . . . . . 40 V H . 53356 1 132 . 1 . 1 40 40 VAL CA C 13 62.287 0.000 . 1 . . . . . 40 V CA . 53356 1 133 . 1 . 1 40 40 VAL CB C 13 32.575 0.000 . 1 . . . . . 40 V CB . 53356 1 134 . 1 . 1 40 40 VAL N N 15 128.297 0.000 . 1 . . . . . 40 V N . 53356 1 135 . 1 . 1 41 41 ALA H H 1 8.456 0.009 . 1 . . . . . 41 A H . 53356 1 136 . 1 . 1 41 41 ALA CA C 13 54.892 0.000 . 1 . . . . . 41 A CA . 53356 1 137 . 1 . 1 41 41 ALA CB C 13 18.449 0.000 . 1 . . . . . 41 A CB . 53356 1 138 . 1 . 1 41 41 ALA N N 15 128.162 0.106 . 1 . . . . . 41 A N . 53356 1 139 . 1 . 1 42 42 GLN H H 1 8.428 0.002 . 1 . . . . . 42 Q H . 53356 1 140 . 1 . 1 42 42 GLN CA C 13 56.446 0.000 . 1 . . . . . 42 Q CA . 53356 1 141 . 1 . 1 42 42 GLN CB C 13 27.886 0.000 . 1 . . . . . 42 Q CB . 53356 1 142 . 1 . 1 42 42 GLN N N 15 117.354 0.080 . 1 . . . . . 42 Q N . 53356 1 143 . 1 . 1 43 43 GLY H H 1 8.231 0.006 . 1 . . . . . 43 G H . 53356 1 144 . 1 . 1 43 43 GLY CA C 13 45.195 0.000 . 1 . . . . . 43 G CA . 53356 1 145 . 1 . 1 43 43 GLY N N 15 112.316 0.078 . 1 . . . . . 43 G N . 53356 1 146 . 1 . 1 44 44 ASP H H 1 8.015 0.006 . 1 . . . . . 44 D H . 53356 1 147 . 1 . 1 44 44 ASP CA C 13 55.039 0.000 . 1 . . . . . 44 D CA . 53356 1 148 . 1 . 1 44 44 ASP CB C 13 40.378 0.000 . 1 . . . . . 44 D CB . 53356 1 149 . 1 . 1 44 44 ASP N N 15 119.657 0.118 . 1 . . . . . 44 D N . 53356 1 150 . 1 . 1 45 45 LEU H H 1 7.410 0.005 . 1 . . . . . 45 L H . 53356 1 151 . 1 . 1 45 45 LEU CA C 13 54.840 0.000 . 1 . . . . . 45 L CA . 53356 1 152 . 1 . 1 45 45 LEU CB C 13 44.505 0.000 . 1 . . . . . 45 L CB . 53356 1 153 . 1 . 1 45 45 LEU N N 15 119.468 0.107 . 1 . . . . . 45 L N . 53356 1 154 . 1 . 1 46 46 THR H H 1 8.220 0.004 . 1 . . . . . 46 T H . 53356 1 155 . 1 . 1 46 46 THR CA C 13 61.434 0.000 . 1 . . . . . 46 T CA . 53356 1 156 . 1 . 1 46 46 THR CB C 13 70.638 0.000 . 1 . . . . . 46 T CB . 53356 1 157 . 1 . 1 46 46 THR N N 15 118.949 0.081 . 1 . . . . . 46 T N . 53356 1 158 . 1 . 1 57 57 VAL CA C 13 62.322 0.000 . 1 . . . . . 57 V CA . 53356 1 159 . 1 . 1 58 58 GLY H H 1 7.915 0.002 . 1 . . . . . 58 G H . 53356 1 160 . 1 . 1 58 58 GLY CA C 13 45.109 0.000 . 1 . . . . . 58 G CA . 53356 1 161 . 1 . 1 58 58 GLY N N 15 111.119 0.159 . 1 . . . . . 58 G N . 53356 1 162 . 1 . 1 59 59 VAL H H 1 7.996 0.008 . 1 . . . . . 59 V H . 53356 1 163 . 1 . 1 59 59 VAL CA C 13 62.454 0.000 . 1 . . . . . 59 V CA . 53356 1 164 . 1 . 1 59 59 VAL CB C 13 32.545 0.000 . 1 . . . . . 59 V CB . 53356 1 165 . 1 . 1 59 59 VAL N N 15 119.506 0.127 . 1 . . . . . 59 V N . 53356 1 166 . 1 . 1 60 60 ARG H H 1 8.351 0.004 . 1 . . . . . 60 R H . 53356 1 167 . 1 . 1 60 60 ARG CA C 13 55.903 0.000 . 1 . . . . . 60 R CA . 53356 1 168 . 1 . 1 60 60 ARG CB C 13 31.050 0.000 . 1 . . . . . 60 R CB . 53356 1 169 . 1 . 1 60 60 ARG N N 15 124.551 0.012 . 1 . . . . . 60 R N . 53356 1 170 . 1 . 1 61 61 ASP H H 1 8.331 0.007 . 1 . . . . . 61 D H . 53356 1 171 . 1 . 1 61 61 ASP CA C 13 54.357 0.000 . 1 . . . . . 61 D CA . 53356 1 172 . 1 . 1 61 61 ASP CB C 13 41.232 0.000 . 1 . . . . . 61 D CB . 53356 1 173 . 1 . 1 61 61 ASP N N 15 121.678 0.078 . 1 . . . . . 61 D N . 53356 1 174 . 1 . 1 62 62 VAL H H 1 8.060 0.002 . 1 . . . . . 62 V H . 53356 1 175 . 1 . 1 62 62 VAL CA C 13 62.370 0.000 . 1 . . . . . 62 V CA . 53356 1 176 . 1 . 1 62 62 VAL CB C 13 32.672 0.000 . 1 . . . . . 62 V CB . 53356 1 177 . 1 . 1 62 62 VAL N N 15 120.055 0.086 . 1 . . . . . 62 V N . 53356 1 178 . 1 . 1 63 63 VAL H H 1 8.236 0.003 . 1 . . . . . 63 V H . 53356 1 179 . 1 . 1 63 63 VAL CA C 13 62.989 0.000 . 1 . . . . . 63 V CA . 53356 1 180 . 1 . 1 63 63 VAL CB C 13 32.348 0.000 . 1 . . . . . 63 V CB . 53356 1 181 . 1 . 1 63 63 VAL N N 15 123.981 0.133 . 1 . . . . . 63 V N . 53356 1 182 . 1 . 1 64 64 GLY H H 1 8.428 0.006 . 1 . . . . . 64 G H . 53356 1 183 . 1 . 1 64 64 GLY CA C 13 45.201 0.000 . 1 . . . . . 64 G CA . 53356 1 184 . 1 . 1 64 64 GLY N N 15 112.095 0.097 . 1 . . . . . 64 G N . 53356 1 185 . 1 . 1 65 65 GLN H H 1 8.329 0.000 . 1 . . . . . 65 Q H . 53356 1 186 . 1 . 1 65 65 GLN CA C 13 56.644 0.000 . 1 . . . . . 65 Q CA . 53356 1 187 . 1 . 1 65 65 GLN N N 15 120.125 0.129 . 1 . . . . . 65 Q N . 53356 1 188 . 1 . 1 66 66 GLU H H 1 8.667 0.001 . 1 . . . . . 66 E H . 53356 1 189 . 1 . 1 66 66 GLU CA C 13 57.813 0.000 . 1 . . . . . 66 E CA . 53356 1 190 . 1 . 1 66 66 GLU N N 15 121.048 0.091 . 1 . . . . . 66 E N . 53356 1 191 . 1 . 1 67 67 GLY H H 1 8.294 0.002 . 1 . . . . . 67 G H . 53356 1 192 . 1 . 1 67 67 GLY CA C 13 45.910 0.000 . 1 . . . . . 67 G CA . 53356 1 193 . 1 . 1 67 67 GLY N N 15 108.835 0.095 . 1 . . . . . 67 G N . 53356 1 194 . 1 . 1 98 98 ALA CA C 13 52.554 0.000 . 1 . . . . . 98 A CA . 53356 1 195 . 1 . 1 99 99 SER H H 1 7.431 0.004 . 1 . . . . . 99 S H . 53356 1 196 . 1 . 1 99 99 SER CA C 13 61.243 0.000 . 1 . . . . . 99 S CA . 53356 1 197 . 1 . 1 99 99 SER N N 15 113.405 0.085 . 1 . . . . . 99 S N . 53356 1 198 . 1 . 1 100 100 GLY H H 1 8.021 0.006 . 1 . . . . . 100 G H . 53356 1 199 . 1 . 1 100 100 GLY CA C 13 45.767 0.000 . 1 . . . . . 100 G CA . 53356 1 200 . 1 . 1 100 100 GLY N N 15 110.430 0.086 . 1 . . . . . 100 G N . 53356 1 201 . 1 . 1 101 101 ASP H H 1 8.024 0.006 . 1 . . . . . 101 D H . 53356 1 202 . 1 . 1 101 101 ASP CA C 13 52.417 0.000 . 1 . . . . . 101 D CA . 53356 1 203 . 1 . 1 101 101 ASP N N 15 120.952 0.131 . 1 . . . . . 101 D N . 53356 1 204 . 1 . 1 161 161 ALA CB C 13 19.064 0.000 . 1 . . . . . 161 A CB . 53356 1 205 . 1 . 1 162 162 ALA H H 1 7.995 0.005 . 1 . . . . . 162 A H . 53356 1 206 . 1 . 1 162 162 ALA CA C 13 52.383 0.000 . 1 . . . . . 162 A CA . 53356 1 207 . 1 . 1 162 162 ALA CB C 13 19.512 0.000 . 1 . . . . . 162 A CB . 53356 1 208 . 1 . 1 162 162 ALA N N 15 123.453 0.016 . 1 . . . . . 162 A N . 53356 1 209 . 1 . 1 163 163 SER H H 1 7.748 0.006 . 1 . . . . . 163 S H . 53356 1 210 . 1 . 1 163 163 SER CA C 13 60.310 0.000 . 1 . . . . . 163 S CA . 53356 1 211 . 1 . 1 163 163 SER CB C 13 65.135 0.000 . 1 . . . . . 163 S CB . 53356 1 212 . 1 . 1 163 163 SER N N 15 120.753 0.079 . 1 . . . . . 163 S N . 53356 1 stop_ save_