data_50308 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50308 _Entry.Title ; Sequence-specific resonance assignments of the human SAS-6 F131D head domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-07 _Entry.Accession_date 2020-06-07 _Entry.Last_release_date 2020-06-08 _Entry.Original_release_date 2020-06-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 Julia Busch . M.C. . 0000-0002-3677-6084 50308 2 Ioannis Vakonakis . . . 0000-0002-4726-0446 50308 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50308 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 224 50308 '15N chemical shifts' 110 50308 '1H chemical shifts' 110 50308 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 . . 2020-12-30 2020-06-07 update BMRB 'update entry citation' 50308 1 . . 2020-09-01 2020-06-07 original author 'original release' 50308 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6Z4A 'Structure of the human SAS-6 N-terminal domain, F131E mutant' 50308 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50308 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32873708 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Identification of compounds that bind the centriolar protein SAS-6 and inhibit its oligomerization ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 295 _Citation.Journal_issue 52 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 17922 _Citation.Page_last 17934 _Citation.Year 2020 _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 Julia Busch . M.C. . . 50308 1 2 Minos-Timotheos Matsoukas . . . . 50308 1 3 Maria Musgaard . . . . 50308 1 4 Georgios Spyroulias . A. . . 50308 1 5 Philip Biggin . C. . . 50308 1 6 Ioannis Vakonakis . . . . 50308 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50308 _Assembly.ID 1 _Assembly.Name hsSAS-6 _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 . _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 hsSAS-6 1 $entity_1 . . yes native no no . . . 50308 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50308 _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 ; GPMSQVLFHQLVPLQVKCKD CEERRVSIRMSIELQSVSNP VHRKDLVIRLTDDTDPFFLY NLVISEEDFQSLKFQQGLLV DFLAFPQKFIDLLQQCTQEH AKEIPRFLLQLVSPAAILDN SPAFLNVVETNPDKHLTHLS LKLLPGNDVEIKKF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'First two residues are cloning artifacts' _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 154 _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 F131D _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _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 Q6UVJ0 . SAS-6 . . . . . . . . . . . . . . 50308 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Structural protein, centriole assembly' 50308 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 . 50308 1 2 . PRO . 50308 1 3 . MET . 50308 1 4 . SER . 50308 1 5 . GLN . 50308 1 6 . VAL . 50308 1 7 . LEU . 50308 1 8 . PHE . 50308 1 9 . HIS . 50308 1 10 . GLN . 50308 1 11 . LEU . 50308 1 12 . VAL . 50308 1 13 . PRO . 50308 1 14 . LEU . 50308 1 15 . GLN . 50308 1 16 . VAL . 50308 1 17 . LYS . 50308 1 18 . CYS . 50308 1 19 . LYS . 50308 1 20 . ASP . 50308 1 21 . CYS . 50308 1 22 . GLU . 50308 1 23 . GLU . 50308 1 24 . ARG . 50308 1 25 . ARG . 50308 1 26 . VAL . 50308 1 27 . SER . 50308 1 28 . ILE . 50308 1 29 . ARG . 50308 1 30 . MET . 50308 1 31 . SER . 50308 1 32 . ILE . 50308 1 33 . GLU . 50308 1 34 . LEU . 50308 1 35 . GLN . 50308 1 36 . SER . 50308 1 37 . VAL . 50308 1 38 . SER . 50308 1 39 . ASN . 50308 1 40 . PRO . 50308 1 41 . VAL . 50308 1 42 . HIS . 50308 1 43 . ARG . 50308 1 44 . LYS . 50308 1 45 . ASP . 50308 1 46 . LEU . 50308 1 47 . VAL . 50308 1 48 . ILE . 50308 1 49 . ARG . 50308 1 50 . LEU . 50308 1 51 . THR . 50308 1 52 . ASP . 50308 1 53 . ASP . 50308 1 54 . THR . 50308 1 55 . ASP . 50308 1 56 . PRO . 50308 1 57 . PHE . 50308 1 58 . PHE . 50308 1 59 . LEU . 50308 1 60 . TYR . 50308 1 61 . ASN . 50308 1 62 . LEU . 50308 1 63 . VAL . 50308 1 64 . ILE . 50308 1 65 . SER . 50308 1 66 . GLU . 50308 1 67 . GLU . 50308 1 68 . ASP . 50308 1 69 . PHE . 50308 1 70 . GLN . 50308 1 71 . SER . 50308 1 72 . LEU . 50308 1 73 . LYS . 50308 1 74 . PHE . 50308 1 75 . GLN . 50308 1 76 . GLN . 50308 1 77 . GLY . 50308 1 78 . LEU . 50308 1 79 . LEU . 50308 1 80 . VAL . 50308 1 81 . ASP . 50308 1 82 . PHE . 50308 1 83 . LEU . 50308 1 84 . ALA . 50308 1 85 . PHE . 50308 1 86 . PRO . 50308 1 87 . GLN . 50308 1 88 . LYS . 50308 1 89 . PHE . 50308 1 90 . ILE . 50308 1 91 . ASP . 50308 1 92 . LEU . 50308 1 93 . LEU . 50308 1 94 . GLN . 50308 1 95 . GLN . 50308 1 96 . CYS . 50308 1 97 . THR . 50308 1 98 . GLN . 50308 1 99 . GLU . 50308 1 100 . HIS . 50308 1 101 . ALA . 50308 1 102 . LYS . 50308 1 103 . GLU . 50308 1 104 . ILE . 50308 1 105 . PRO . 50308 1 106 . ARG . 50308 1 107 . PHE . 50308 1 108 . LEU . 50308 1 109 . LEU . 50308 1 110 . GLN . 50308 1 111 . LEU . 50308 1 112 . VAL . 50308 1 113 . SER . 50308 1 114 . PRO . 50308 1 115 . ALA . 50308 1 116 . ALA . 50308 1 117 . ILE . 50308 1 118 . LEU . 50308 1 119 . ASP . 50308 1 120 . ASN . 50308 1 121 . SER . 50308 1 122 . PRO . 50308 1 123 . ALA . 50308 1 124 . PHE . 50308 1 125 . LEU . 50308 1 126 . ASN . 50308 1 127 . VAL . 50308 1 128 . VAL . 50308 1 129 . GLU . 50308 1 130 . THR . 50308 1 131 . ASN . 50308 1 132 . PRO . 50308 1 133 . ASP . 50308 1 134 . LYS . 50308 1 135 . HIS . 50308 1 136 . LEU . 50308 1 137 . THR . 50308 1 138 . HIS . 50308 1 139 . LEU . 50308 1 140 . SER . 50308 1 141 . LEU . 50308 1 142 . LYS . 50308 1 143 . LEU . 50308 1 144 . LEU . 50308 1 145 . PRO . 50308 1 146 . GLY . 50308 1 147 . ASN . 50308 1 148 . ASP . 50308 1 149 . VAL . 50308 1 150 . GLU . 50308 1 151 . ILE . 50308 1 152 . LYS . 50308 1 153 . LYS . 50308 1 154 . PHE . 50308 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 50308 1 . PRO 2 2 50308 1 . MET 3 3 50308 1 . SER 4 4 50308 1 . GLN 5 5 50308 1 . VAL 6 6 50308 1 . LEU 7 7 50308 1 . PHE 8 8 50308 1 . HIS 9 9 50308 1 . GLN 10 10 50308 1 . LEU 11 11 50308 1 . VAL 12 12 50308 1 . PRO 13 13 50308 1 . LEU 14 14 50308 1 . GLN 15 15 50308 1 . VAL 16 16 50308 1 . LYS 17 17 50308 1 . CYS 18 18 50308 1 . LYS 19 19 50308 1 . ASP 20 20 50308 1 . CYS 21 21 50308 1 . GLU 22 22 50308 1 . GLU 23 23 50308 1 . ARG 24 24 50308 1 . ARG 25 25 50308 1 . VAL 26 26 50308 1 . SER 27 27 50308 1 . ILE 28 28 50308 1 . ARG 29 29 50308 1 . MET 30 30 50308 1 . SER 31 31 50308 1 . ILE 32 32 50308 1 . GLU 33 33 50308 1 . LEU 34 34 50308 1 . GLN 35 35 50308 1 . SER 36 36 50308 1 . VAL 37 37 50308 1 . SER 38 38 50308 1 . ASN 39 39 50308 1 . PRO 40 40 50308 1 . VAL 41 41 50308 1 . HIS 42 42 50308 1 . ARG 43 43 50308 1 . LYS 44 44 50308 1 . ASP 45 45 50308 1 . LEU 46 46 50308 1 . VAL 47 47 50308 1 . ILE 48 48 50308 1 . ARG 49 49 50308 1 . LEU 50 50 50308 1 . THR 51 51 50308 1 . ASP 52 52 50308 1 . ASP 53 53 50308 1 . THR 54 54 50308 1 . ASP 55 55 50308 1 . PRO 56 56 50308 1 . PHE 57 57 50308 1 . PHE 58 58 50308 1 . LEU 59 59 50308 1 . TYR 60 60 50308 1 . ASN 61 61 50308 1 . LEU 62 62 50308 1 . VAL 63 63 50308 1 . ILE 64 64 50308 1 . SER 65 65 50308 1 . GLU 66 66 50308 1 . GLU 67 67 50308 1 . ASP 68 68 50308 1 . PHE 69 69 50308 1 . GLN 70 70 50308 1 . SER 71 71 50308 1 . LEU 72 72 50308 1 . LYS 73 73 50308 1 . PHE 74 74 50308 1 . GLN 75 75 50308 1 . GLN 76 76 50308 1 . GLY 77 77 50308 1 . LEU 78 78 50308 1 . LEU 79 79 50308 1 . VAL 80 80 50308 1 . ASP 81 81 50308 1 . PHE 82 82 50308 1 . LEU 83 83 50308 1 . ALA 84 84 50308 1 . PHE 85 85 50308 1 . PRO 86 86 50308 1 . GLN 87 87 50308 1 . LYS 88 88 50308 1 . PHE 89 89 50308 1 . ILE 90 90 50308 1 . ASP 91 91 50308 1 . LEU 92 92 50308 1 . LEU 93 93 50308 1 . GLN 94 94 50308 1 . GLN 95 95 50308 1 . CYS 96 96 50308 1 . THR 97 97 50308 1 . GLN 98 98 50308 1 . GLU 99 99 50308 1 . HIS 100 100 50308 1 . ALA 101 101 50308 1 . LYS 102 102 50308 1 . GLU 103 103 50308 1 . ILE 104 104 50308 1 . PRO 105 105 50308 1 . ARG 106 106 50308 1 . PHE 107 107 50308 1 . LEU 108 108 50308 1 . LEU 109 109 50308 1 . GLN 110 110 50308 1 . LEU 111 111 50308 1 . VAL 112 112 50308 1 . SER 113 113 50308 1 . PRO 114 114 50308 1 . ALA 115 115 50308 1 . ALA 116 116 50308 1 . ILE 117 117 50308 1 . LEU 118 118 50308 1 . ASP 119 119 50308 1 . ASN 120 120 50308 1 . SER 121 121 50308 1 . PRO 122 122 50308 1 . ALA 123 123 50308 1 . PHE 124 124 50308 1 . LEU 125 125 50308 1 . ASN 126 126 50308 1 . VAL 127 127 50308 1 . VAL 128 128 50308 1 . GLU 129 129 50308 1 . THR 130 130 50308 1 . ASN 131 131 50308 1 . PRO 132 132 50308 1 . ASP 133 133 50308 1 . LYS 134 134 50308 1 . HIS 135 135 50308 1 . LEU 136 136 50308 1 . THR 137 137 50308 1 . HIS 138 138 50308 1 . LEU 139 139 50308 1 . SER 140 140 50308 1 . LEU 141 141 50308 1 . LYS 142 142 50308 1 . LEU 143 143 50308 1 . LEU 144 144 50308 1 . PRO 145 145 50308 1 . GLY 146 146 50308 1 . ASN 147 147 50308 1 . ASP 148 148 50308 1 . VAL 149 149 50308 1 . GLU 150 150 50308 1 . ILE 151 151 50308 1 . LYS 152 152 50308 1 . LYS 153 153 50308 1 . PHE 154 154 50308 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 50308 _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 . . . . . . . . . . . sas-6 . 50308 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 50308 _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 . . pFLOAT . . 'pET30a derivative' 50308 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50308 _Sample.ID 1 _Sample.Name assignment _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 hsSAS-6 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 50308 1 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 50308 1 3 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 50308 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50308 1 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50308 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 50308 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 50308 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'standard conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.38 . M 50308 1 pH 7.5 . pH 50308 1 pressure 1 . atm 50308 1 temperature 298 . K 50308 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50308 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50308 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50308 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50308 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50308 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 50308 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50308 _Software.ID 4 _Software.Type . _Software.Name PINE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50308 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 50308 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker750 _NMR_spectrometer.Details 'Oxford Instruments superconducting magnet at 17.6T strength, Bruker Avance III console, TCI probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 17.6 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 50308 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50308 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50308 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50308 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50308 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50308 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 50308 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Internal DSS' _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 0.00 na indirect 0.251449530 . . . . . 50308 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50308 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50308 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 50308 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assignments _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50308 1 2 '3D CBCA(CO)NH' . . . 50308 1 3 '3D HNCACB' . . . 50308 1 4 '3D HNCA' . . . 50308 1 5 '3D HN(CO)CA' . . . 50308 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 . . 50308 1 2 $software_2 . . 50308 1 3 $software_3 . . 50308 1 4 $software_4 . . 50308 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 5 5 GLN H H 1 8.602 0.01 . 1 . . . . . 5 GLN H . 50308 1 2 . 1 . 1 5 5 GLN CA C 13 54.5 0.2 . 1 . . . . . 5 GLN CA . 50308 1 3 . 1 . 1 5 5 GLN CB C 13 31.3 0.2 . 1 . . . . . 5 GLN CB . 50308 1 4 . 1 . 1 5 5 GLN N N 15 124.09 0.2 . 1 . . . . . 5 GLN N . 50308 1 5 . 1 . 1 6 6 VAL H H 1 9.04 0.01 . 1 . . . . . 6 VAL H . 50308 1 6 . 1 . 1 6 6 VAL CA C 13 63.9 0.2 . 1 . . . . . 6 VAL CA . 50308 1 7 . 1 . 1 6 6 VAL CB C 13 31.4 0.2 . 1 . . . . . 6 VAL CB . 50308 1 8 . 1 . 1 6 6 VAL N N 15 127.19 0.2 . 1 . . . . . 6 VAL N . 50308 1 9 . 1 . 1 7 7 LEU H H 1 9.078 0.01 . 1 . . . . . 7 LEU H . 50308 1 10 . 1 . 1 7 7 LEU CA C 13 55.2 0.2 . 1 . . . . . 7 LEU CA . 50308 1 11 . 1 . 1 7 7 LEU CB C 13 43.2 0.2 . 1 . . . . . 7 LEU CB . 50308 1 12 . 1 . 1 7 7 LEU N N 15 128.37 0.2 . 1 . . . . . 7 LEU N . 50308 1 13 . 1 . 1 8 8 PHE H H 1 7.721 0.01 . 1 . . . . . 8 PHE H . 50308 1 14 . 1 . 1 8 8 PHE CA C 13 57.6 0.2 . 1 . . . . . 8 PHE CA . 50308 1 15 . 1 . 1 8 8 PHE CB C 13 43.5 0.2 . 1 . . . . . 8 PHE CB . 50308 1 16 . 1 . 1 8 8 PHE N N 15 119.76 0.2 . 1 . . . . . 8 PHE N . 50308 1 17 . 1 . 1 9 9 HIS H H 1 8.616 0.01 . 1 . . . . . 9 HIS H . 50308 1 18 . 1 . 1 9 9 HIS CA C 13 55.4 0.2 . 1 . . . . . 9 HIS CA . 50308 1 19 . 1 . 1 9 9 HIS CB C 13 29.5 0.2 . 1 . . . . . 9 HIS CB . 50308 1 20 . 1 . 1 9 9 HIS N N 15 128.69 0.2 . 1 . . . . . 9 HIS N . 50308 1 21 . 1 . 1 10 10 GLN H H 1 8.039 0.01 . 1 . . . . . 10 GLN H . 50308 1 22 . 1 . 1 10 10 GLN CA C 13 54.3 0.2 . 1 . . . . . 10 GLN CA . 50308 1 23 . 1 . 1 10 10 GLN CB C 13 33 0.2 . 1 . . . . . 10 GLN CB . 50308 1 24 . 1 . 1 10 10 GLN N N 15 122.43 0.2 . 1 . . . . . 10 GLN N . 50308 1 25 . 1 . 1 11 11 LEU H H 1 8.242 0.01 . 1 . . . . . 11 LEU H . 50308 1 26 . 1 . 1 11 11 LEU CA C 13 56 0.2 . 1 . . . . . 11 LEU CA . 50308 1 27 . 1 . 1 11 11 LEU CB C 13 41.8 0.2 . 1 . . . . . 11 LEU CB . 50308 1 28 . 1 . 1 11 11 LEU N N 15 121.58 0.2 . 1 . . . . . 11 LEU N . 50308 1 29 . 1 . 1 13 13 PRO CA C 13 64.7 0.2 . 1 . . . . . 13 PRO CA . 50308 1 30 . 1 . 1 13 13 PRO CB C 13 33.3 0.2 . 1 . . . . . 13 PRO CB . 50308 1 31 . 1 . 1 14 14 LEU H H 1 8.3 0.01 . 1 . . . . . 14 LEU H . 50308 1 32 . 1 . 1 14 14 LEU CA C 13 56 0.2 . 1 . . . . . 14 LEU CA . 50308 1 33 . 1 . 1 14 14 LEU CB C 13 41.9 0.2 . 1 . . . . . 14 LEU CB . 50308 1 34 . 1 . 1 14 14 LEU N N 15 117.43 0.2 . 1 . . . . . 14 LEU N . 50308 1 35 . 1 . 1 19 19 LYS H H 1 8.3 0.01 . 1 . . . . . 19 LYS H . 50308 1 36 . 1 . 1 19 19 LYS CA C 13 52.8 0.2 . 1 . . . . . 19 LYS CA . 50308 1 37 . 1 . 1 19 19 LYS CB C 13 33.3 0.2 . 1 . . . . . 19 LYS CB . 50308 1 38 . 1 . 1 19 19 LYS N N 15 117.43 0.2 . 1 . . . . . 19 LYS N . 50308 1 39 . 1 . 1 20 20 ASP H H 1 8.347 0.01 . 1 . . . . . 20 ASP H . 50308 1 40 . 1 . 1 20 20 ASP CA C 13 52.8 0.2 . 1 . . . . . 20 ASP CA . 50308 1 41 . 1 . 1 20 20 ASP CB C 13 39.6 0.2 . 1 . . . . . 20 ASP CB . 50308 1 42 . 1 . 1 20 20 ASP N N 15 120.91 0.2 . 1 . . . . . 20 ASP N . 50308 1 43 . 1 . 1 21 21 CYS H H 1 6.89 0.01 . 1 . . . . . 21 CYS H . 50308 1 44 . 1 . 1 21 21 CYS CA C 13 58.3 0.2 . 1 . . . . . 21 CYS CA . 50308 1 45 . 1 . 1 21 21 CYS CB C 13 27.7 0.2 . 1 . . . . . 21 CYS CB . 50308 1 46 . 1 . 1 21 21 CYS N N 15 113.25 0.2 . 1 . . . . . 21 CYS N . 50308 1 47 . 1 . 1 22 22 GLU H H 1 8.856 0.01 . 1 . . . . . 22 GLU H . 50308 1 48 . 1 . 1 22 22 GLU CA C 13 58.9 0.2 . 1 . . . . . 22 GLU CA . 50308 1 49 . 1 . 1 22 22 GLU CB C 13 27.7 0.2 . 1 . . . . . 22 GLU CB . 50308 1 50 . 1 . 1 22 22 GLU N N 15 120.64 0.2 . 1 . . . . . 22 GLU N . 50308 1 51 . 1 . 1 30 30 MET H H 1 8.834 0.01 . 1 . . . . . 30 MET H . 50308 1 52 . 1 . 1 30 30 MET CA C 13 53.9 0.2 . 1 . . . . . 30 MET CA . 50308 1 53 . 1 . 1 30 30 MET CB C 13 35.9 0.2 . 1 . . . . . 30 MET CB . 50308 1 54 . 1 . 1 30 30 MET N N 15 124.87 0.2 . 1 . . . . . 30 MET N . 50308 1 55 . 1 . 1 31 31 SER H H 1 9.056 0.01 . 1 . . . . . 31 SER H . 50308 1 56 . 1 . 1 31 31 SER CA C 13 56.3 0.2 . 1 . . . . . 31 SER CA . 50308 1 57 . 1 . 1 31 31 SER CB C 13 65.6 0.2 . 1 . . . . . 31 SER CB . 50308 1 58 . 1 . 1 31 31 SER N N 15 119.48 0.2 . 1 . . . . . 31 SER N . 50308 1 59 . 1 . 1 32 32 ILE H H 1 9.047 0.01 . 1 . . . . . 32 ILE H . 50308 1 60 . 1 . 1 32 32 ILE CA C 13 60.5 0.2 . 1 . . . . . 32 ILE CA . 50308 1 61 . 1 . 1 32 32 ILE CB C 13 40.6 0.2 . 1 . . . . . 32 ILE CB . 50308 1 62 . 1 . 1 32 32 ILE N N 15 123.07 0.2 . 1 . . . . . 32 ILE N . 50308 1 63 . 1 . 1 33 33 GLU H H 1 9.506 0.01 . 1 . . . . . 33 GLU H . 50308 1 64 . 1 . 1 33 33 GLU CA C 13 53.8 0.2 . 1 . . . . . 33 GLU CA . 50308 1 65 . 1 . 1 33 33 GLU CB C 13 34.5 0.2 . 1 . . . . . 33 GLU CB . 50308 1 66 . 1 . 1 33 33 GLU N N 15 127.26 0.2 . 1 . . . . . 33 GLU N . 50308 1 67 . 1 . 1 34 34 LEU H H 1 8.965 0.01 . 1 . . . . . 34 LEU H . 50308 1 68 . 1 . 1 34 34 LEU CA C 13 53.4 0.2 . 1 . . . . . 34 LEU CA . 50308 1 69 . 1 . 1 34 34 LEU CB C 13 44.7 0.2 . 1 . . . . . 34 LEU CB . 50308 1 70 . 1 . 1 34 34 LEU N N 15 123.38 0.2 . 1 . . . . . 34 LEU N . 50308 1 71 . 1 . 1 35 35 GLN H H 1 9.644 0.01 . 1 . . . . . 35 GLN H . 50308 1 72 . 1 . 1 35 35 GLN CA C 13 54.6 0.2 . 1 . . . . . 35 GLN CA . 50308 1 73 . 1 . 1 35 35 GLN CB C 13 31.2 0.2 . 1 . . . . . 35 GLN CB . 50308 1 74 . 1 . 1 35 35 GLN N N 15 127.83 0.2 . 1 . . . . . 35 GLN N . 50308 1 75 . 1 . 1 36 36 SER H H 1 8.855 0.01 . 1 . . . . . 36 SER H . 50308 1 76 . 1 . 1 36 36 SER CA C 13 58.3 0.2 . 1 . . . . . 36 SER CA . 50308 1 77 . 1 . 1 36 36 SER CB C 13 64.8 0.2 . 1 . . . . . 36 SER CB . 50308 1 78 . 1 . 1 36 36 SER N N 15 120.09 0.2 . 1 . . . . . 36 SER N . 50308 1 79 . 1 . 1 37 37 VAL H H 1 8.644 0.01 . 1 . . . . . 37 VAL H . 50308 1 80 . 1 . 1 37 37 VAL CA C 13 61.1 0.2 . 1 . . . . . 37 VAL CA . 50308 1 81 . 1 . 1 37 37 VAL CB C 13 35 0.2 . 1 . . . . . 37 VAL CB . 50308 1 82 . 1 . 1 37 37 VAL N N 15 122.59 0.2 . 1 . . . . . 37 VAL N . 50308 1 83 . 1 . 1 40 40 PRO CA C 13 64.5 0.2 . 1 . . . . . 40 PRO CA . 50308 1 84 . 1 . 1 40 40 PRO CB C 13 34.1 0.2 . 1 . . . . . 40 PRO CB . 50308 1 85 . 1 . 1 41 41 VAL H H 1 7.339 0.01 . 1 . . . . . 41 VAL H . 50308 1 86 . 1 . 1 41 41 VAL CA C 13 60.3 0.2 . 1 . . . . . 41 VAL CA . 50308 1 87 . 1 . 1 41 41 VAL CB C 13 34.7 0.2 . 1 . . . . . 41 VAL CB . 50308 1 88 . 1 . 1 41 41 VAL N N 15 117.63 0.2 . 1 . . . . . 41 VAL N . 50308 1 89 . 1 . 1 42 42 HIS H H 1 8.286 0.01 . 1 . . . . . 42 HIS H . 50308 1 90 . 1 . 1 42 42 HIS CA C 13 56.8 0.2 . 1 . . . . . 42 HIS CA . 50308 1 91 . 1 . 1 42 42 HIS CB C 13 30 0.2 . 1 . . . . . 42 HIS CB . 50308 1 92 . 1 . 1 42 42 HIS N N 15 121.5 0.2 . 1 . . . . . 42 HIS N . 50308 1 93 . 1 . 1 43 43 ARG H H 1 8.329 0.01 . 1 . . . . . 43 ARG H . 50308 1 94 . 1 . 1 43 43 ARG CA C 13 55.6 0.2 . 1 . . . . . 43 ARG CA . 50308 1 95 . 1 . 1 43 43 ARG CB C 13 32.9 0.2 . 1 . . . . . 43 ARG CB . 50308 1 96 . 1 . 1 43 43 ARG N N 15 124.47 0.2 . 1 . . . . . 43 ARG N . 50308 1 97 . 1 . 1 44 44 LYS H H 1 8.347 0.01 . 1 . . . . . 44 LYS H . 50308 1 98 . 1 . 1 44 44 LYS CA C 13 55.1 0.2 . 1 . . . . . 44 LYS CA . 50308 1 99 . 1 . 1 44 44 LYS CB C 13 35.8 0.2 . 1 . . . . . 44 LYS CB . 50308 1 100 . 1 . 1 44 44 LYS N N 15 121.42 0.2 . 1 . . . . . 44 LYS N . 50308 1 101 . 1 . 1 45 45 ASP H H 1 8.821 0.01 . 1 . . . . . 45 ASP H . 50308 1 102 . 1 . 1 45 45 ASP CA C 13 53.1 0.2 . 1 . . . . . 45 ASP CA . 50308 1 103 . 1 . 1 45 45 ASP CB C 13 44.4 0.2 . 1 . . . . . 45 ASP CB . 50308 1 104 . 1 . 1 45 45 ASP N N 15 121.1 0.2 . 1 . . . . . 45 ASP N . 50308 1 105 . 1 . 1 46 46 LEU H H 1 9.087 0.01 . 1 . . . . . 46 LEU H . 50308 1 106 . 1 . 1 46 46 LEU CA C 13 53.8 0.2 . 1 . . . . . 46 LEU CA . 50308 1 107 . 1 . 1 46 46 LEU CB C 13 44.8 0.2 . 1 . . . . . 46 LEU CB . 50308 1 108 . 1 . 1 46 46 LEU N N 15 123.94 0.2 . 1 . . . . . 46 LEU N . 50308 1 109 . 1 . 1 47 47 VAL H H 1 9.516 0.01 . 1 . . . . . 47 VAL H . 50308 1 110 . 1 . 1 47 47 VAL CA C 13 62.1 0.2 . 1 . . . . . 47 VAL CA . 50308 1 111 . 1 . 1 47 47 VAL CB C 13 34.3 0.2 . 1 . . . . . 47 VAL CB . 50308 1 112 . 1 . 1 47 47 VAL N N 15 126.69 0.2 . 1 . . . . . 47 VAL N . 50308 1 113 . 1 . 1 48 48 ILE H H 1 9.389 0.01 . 1 . . . . . 48 ILE H . 50308 1 114 . 1 . 1 48 48 ILE CA C 13 60 0.2 . 1 . . . . . 48 ILE CA . 50308 1 115 . 1 . 1 48 48 ILE CB C 13 40.8 0.2 . 1 . . . . . 48 ILE CB . 50308 1 116 . 1 . 1 48 48 ILE N N 15 129.79 0.2 . 1 . . . . . 48 ILE N . 50308 1 117 . 1 . 1 49 49 ARG H H 1 8.945 0.01 . 1 . . . . . 49 ARG H . 50308 1 118 . 1 . 1 49 49 ARG CA C 13 55.2 0.2 . 1 . . . . . 49 ARG CA . 50308 1 119 . 1 . 1 49 49 ARG CB C 13 34.5 0.2 . 1 . . . . . 49 ARG CB . 50308 1 120 . 1 . 1 49 49 ARG N N 15 125.25 0.2 . 1 . . . . . 49 ARG N . 50308 1 121 . 1 . 1 50 50 LEU H H 1 9.078 0.01 . 1 . . . . . 50 LEU H . 50308 1 122 . 1 . 1 50 50 LEU CA C 13 54.6 0.2 . 1 . . . . . 50 LEU CA . 50308 1 123 . 1 . 1 50 50 LEU CB C 13 45.6 0.2 . 1 . . . . . 50 LEU CB . 50308 1 124 . 1 . 1 50 50 LEU N N 15 124.91 0.2 . 1 . . . . . 50 LEU N . 50308 1 125 . 1 . 1 51 51 THR H H 1 9.073 0.01 . 1 . . . . . 51 THR H . 50308 1 126 . 1 . 1 51 51 THR CA C 13 60.4 0.2 . 1 . . . . . 51 THR CA . 50308 1 127 . 1 . 1 51 51 THR CB C 13 72 0.2 . 1 . . . . . 51 THR CB . 50308 1 128 . 1 . 1 51 51 THR N N 15 112.47 0.2 . 1 . . . . . 51 THR N . 50308 1 129 . 1 . 1 52 52 ASP H H 1 9.412 0.01 . 1 . . . . . 52 ASP H . 50308 1 130 . 1 . 1 52 52 ASP CA C 13 52.5 0.2 . 1 . . . . . 52 ASP CA . 50308 1 131 . 1 . 1 52 52 ASP N N 15 119.77 0.2 . 1 . . . . . 52 ASP N . 50308 1 132 . 1 . 1 53 53 ASP H H 1 9.123 0.01 . 1 . . . . . 53 ASP H . 50308 1 133 . 1 . 1 53 53 ASP CA C 13 52.5 0.2 . 1 . . . . . 53 ASP CA . 50308 1 134 . 1 . 1 53 53 ASP CB C 13 41 0.2 . 1 . . . . . 53 ASP CB . 50308 1 135 . 1 . 1 53 53 ASP N N 15 127.34 0.2 . 1 . . . . . 53 ASP N . 50308 1 136 . 1 . 1 56 56 PRO CA C 13 63.8 0.2 . 1 . . . . . 56 PRO CA . 50308 1 137 . 1 . 1 56 56 PRO CB C 13 32.4 0.2 . 1 . . . . . 56 PRO CB . 50308 1 138 . 1 . 1 57 57 PHE H H 1 8.012 0.01 . 1 . . . . . 57 PHE H . 50308 1 139 . 1 . 1 57 57 PHE CA C 13 57.8 0.2 . 1 . . . . . 57 PHE CA . 50308 1 140 . 1 . 1 57 57 PHE CB C 13 38.3 0.2 . 1 . . . . . 57 PHE CB . 50308 1 141 . 1 . 1 57 57 PHE N N 15 115.45 0.2 . 1 . . . . . 57 PHE N . 50308 1 142 . 1 . 1 58 58 PHE H H 1 7.33 0.01 . 1 . . . . . 58 PHE H . 50308 1 143 . 1 . 1 58 58 PHE CA C 13 58.1 0.2 . 1 . . . . . 58 PHE CA . 50308 1 144 . 1 . 1 58 58 PHE CB C 13 38.9 0.2 . 1 . . . . . 58 PHE CB . 50308 1 145 . 1 . 1 58 58 PHE N N 15 122.85 0.2 . 1 . . . . . 58 PHE N . 50308 1 146 . 1 . 1 59 59 LEU H H 1 7.533 0.01 . 1 . . . . . 59 LEU H . 50308 1 147 . 1 . 1 59 59 LEU CA C 13 55.1 0.2 . 1 . . . . . 59 LEU CA . 50308 1 148 . 1 . 1 59 59 LEU CB C 13 45.2 0.2 . 1 . . . . . 59 LEU CB . 50308 1 149 . 1 . 1 59 59 LEU N N 15 130.3 0.2 . 1 . . . . . 59 LEU N . 50308 1 150 . 1 . 1 60 60 TYR H H 1 8.459 0.01 . 1 . . . . . 60 TYR H . 50308 1 151 . 1 . 1 60 60 TYR CA C 13 57.6 0.2 . 1 . . . . . 60 TYR CA . 50308 1 152 . 1 . 1 60 60 TYR CB C 13 44.4 0.2 . 1 . . . . . 60 TYR CB . 50308 1 153 . 1 . 1 60 60 TYR N N 15 123.64 0.2 . 1 . . . . . 60 TYR N . 50308 1 154 . 1 . 1 61 61 ASN H H 1 9.543 0.01 . 1 . . . . . 61 ASN H . 50308 1 155 . 1 . 1 61 61 ASN CA C 13 52.6 0.2 . 1 . . . . . 61 ASN CA . 50308 1 156 . 1 . 1 61 61 ASN N N 15 118.13 0.2 . 1 . . . . . 61 ASN N . 50308 1 157 . 1 . 1 62 62 LEU H H 1 8.935 0.01 . 1 . . . . . 62 LEU H . 50308 1 158 . 1 . 1 62 62 LEU CA C 13 55.8 0.2 . 1 . . . . . 62 LEU CA . 50308 1 159 . 1 . 1 62 62 LEU CB C 13 46.6 0.2 . 1 . . . . . 62 LEU CB . 50308 1 160 . 1 . 1 62 62 LEU N N 15 121.74 0.2 . 1 . . . . . 62 LEU N . 50308 1 161 . 1 . 1 63 63 VAL H H 1 8.418 0.01 . 1 . . . . . 63 VAL H . 50308 1 162 . 1 . 1 63 63 VAL CA C 13 61.2 0.2 . 1 . . . . . 63 VAL CA . 50308 1 163 . 1 . 1 63 63 VAL CB C 13 33.2 0.2 . 1 . . . . . 63 VAL CB . 50308 1 164 . 1 . 1 63 63 VAL N N 15 126.36 0.2 . 1 . . . . . 63 VAL N . 50308 1 165 . 1 . 1 64 64 ILE H H 1 9.874 0.01 . 1 . . . . . 64 ILE H . 50308 1 166 . 1 . 1 64 64 ILE CA C 13 60.7 0.2 . 1 . . . . . 64 ILE CA . 50308 1 167 . 1 . 1 64 64 ILE CB C 13 41 0.2 . 1 . . . . . 64 ILE CB . 50308 1 168 . 1 . 1 64 64 ILE N N 15 128.5 0.2 . 1 . . . . . 64 ILE N . 50308 1 169 . 1 . 1 65 65 SER H H 1 9.023 0.01 . 1 . . . . . 65 SER H . 50308 1 170 . 1 . 1 65 65 SER CA C 13 56.6 0.2 . 1 . . . . . 65 SER CA . 50308 1 171 . 1 . 1 65 65 SER CB C 13 66.6 0.2 . 1 . . . . . 65 SER CB . 50308 1 172 . 1 . 1 65 65 SER N N 15 123.61 0.2 . 1 . . . . . 65 SER N . 50308 1 173 . 1 . 1 66 66 GLU H H 1 8.891 0.01 . 1 . . . . . 66 GLU H . 50308 1 174 . 1 . 1 66 66 GLU CA C 13 60.3 0.2 . 1 . . . . . 66 GLU CA . 50308 1 175 . 1 . 1 66 66 GLU CB C 13 29.4 0.2 . 1 . . . . . 66 GLU CB . 50308 1 176 . 1 . 1 66 66 GLU N N 15 122.56 0.2 . 1 . . . . . 66 GLU N . 50308 1 177 . 1 . 1 67 67 GLU H H 1 8.365 0.01 . 1 . . . . . 67 GLU H . 50308 1 178 . 1 . 1 67 67 GLU CA C 13 59.7 0.2 . 1 . . . . . 67 GLU CA . 50308 1 179 . 1 . 1 67 67 GLU CB C 13 29.4 0.2 . 1 . . . . . 67 GLU CB . 50308 1 180 . 1 . 1 67 67 GLU N N 15 118.25 0.2 . 1 . . . . . 67 GLU N . 50308 1 181 . 1 . 1 68 68 ASP H H 1 7.928 0.01 . 1 . . . . . 68 ASP H . 50308 1 182 . 1 . 1 68 68 ASP CA C 13 56.8 0.2 . 1 . . . . . 68 ASP CA . 50308 1 183 . 1 . 1 68 68 ASP CB C 13 40.8 0.2 . 1 . . . . . 68 ASP CB . 50308 1 184 . 1 . 1 68 68 ASP N N 15 121.31 0.2 . 1 . . . . . 68 ASP N . 50308 1 185 . 1 . 1 69 69 PHE H H 1 8.708 0.01 . 1 . . . . . 69 PHE H . 50308 1 186 . 1 . 1 69 69 PHE CA C 13 61.7 0.2 . 1 . . . . . 69 PHE CA . 50308 1 187 . 1 . 1 69 69 PHE CB C 13 39.5 0.2 . 1 . . . . . 69 PHE CB . 50308 1 188 . 1 . 1 69 69 PHE N N 15 121.25 0.2 . 1 . . . . . 69 PHE N . 50308 1 189 . 1 . 1 70 70 GLN H H 1 7.788 0.01 . 1 . . . . . 70 GLN H . 50308 1 190 . 1 . 1 70 70 GLN CA C 13 58.7 0.2 . 1 . . . . . 70 GLN CA . 50308 1 191 . 1 . 1 70 70 GLN CB C 13 27.8 0.2 . 1 . . . . . 70 GLN CB . 50308 1 192 . 1 . 1 70 70 GLN N N 15 116.51 0.2 . 1 . . . . . 70 GLN N . 50308 1 193 . 1 . 1 71 71 SER H H 1 7.301 0.01 . 1 . . . . . 71 SER H . 50308 1 194 . 1 . 1 71 71 SER CA C 13 61.2 0.2 . 1 . . . . . 71 SER CA . 50308 1 195 . 1 . 1 71 71 SER CB C 13 62.8 0.2 . 1 . . . . . 71 SER CB . 50308 1 196 . 1 . 1 71 71 SER N N 15 112.86 0.2 . 1 . . . . . 71 SER N . 50308 1 197 . 1 . 1 72 72 LEU H H 1 7.326 0.01 . 1 . . . . . 72 LEU H . 50308 1 198 . 1 . 1 72 72 LEU CA C 13 58.3 0.2 . 1 . . . . . 72 LEU CA . 50308 1 199 . 1 . 1 72 72 LEU CB C 13 41.2 0.2 . 1 . . . . . 72 LEU CB . 50308 1 200 . 1 . 1 72 72 LEU N N 15 123.85 0.2 . 1 . . . . . 72 LEU N . 50308 1 201 . 1 . 1 73 73 LYS H H 1 8.856 0.01 . 1 . . . . . 73 LYS H . 50308 1 202 . 1 . 1 73 73 LYS CA C 13 59.3 0.2 . 1 . . . . . 73 LYS CA . 50308 1 203 . 1 . 1 73 73 LYS N N 15 120.64 0.2 . 1 . . . . . 73 LYS N . 50308 1 204 . 1 . 1 74 74 PHE H H 1 7.537 0.01 . 1 . . . . . 74 PHE H . 50308 1 205 . 1 . 1 74 74 PHE CA C 13 59.9 0.2 . 1 . . . . . 74 PHE CA . 50308 1 206 . 1 . 1 74 74 PHE CB C 13 39.4 0.2 . 1 . . . . . 74 PHE CB . 50308 1 207 . 1 . 1 74 74 PHE N N 15 117.38 0.2 . 1 . . . . . 74 PHE N . 50308 1 208 . 1 . 1 75 75 GLN H H 1 8.418 0.01 . 1 . . . . . 75 GLN H . 50308 1 209 . 1 . 1 75 75 GLN CA C 13 58.5 0.2 . 1 . . . . . 75 GLN CA . 50308 1 210 . 1 . 1 75 75 GLN CB C 13 29 0.2 . 1 . . . . . 75 GLN CB . 50308 1 211 . 1 . 1 75 75 GLN N N 15 118.56 0.2 . 1 . . . . . 75 GLN N . 50308 1 212 . 1 . 1 76 76 GLN H H 1 8.11 0.01 . 1 . . . . . 76 GLN H . 50308 1 213 . 1 . 1 76 76 GLN CA C 13 55.7 0.2 . 1 . . . . . 76 GLN CA . 50308 1 214 . 1 . 1 76 76 GLN CB C 13 28.7 0.2 . 1 . . . . . 76 GLN CB . 50308 1 215 . 1 . 1 76 76 GLN N N 15 113.37 0.2 . 1 . . . . . 76 GLN N . 50308 1 216 . 1 . 1 77 77 GLY H H 1 7.37 0.01 . 1 . . . . . 77 GLY H . 50308 1 217 . 1 . 1 77 77 GLY CA C 13 43.4 0.2 . 1 . . . . . 77 GLY CA . 50308 1 218 . 1 . 1 77 77 GLY N N 15 110.42 0.2 . 1 . . . . . 77 GLY N . 50308 1 219 . 1 . 1 78 78 LEU H H 1 8.373 0.01 . 1 . . . . . 78 LEU H . 50308 1 220 . 1 . 1 78 78 LEU CA C 13 56 0.2 . 1 . . . . . 78 LEU CA . 50308 1 221 . 1 . 1 78 78 LEU CB C 13 41.3 0.2 . 1 . . . . . 78 LEU CB . 50308 1 222 . 1 . 1 78 78 LEU N N 15 111.82 0.2 . 1 . . . . . 78 LEU N . 50308 1 223 . 1 . 1 79 79 LEU H H 1 9.123 0.01 . 1 . . . . . 79 LEU H . 50308 1 224 . 1 . 1 79 79 LEU CA C 13 56 0.2 . 1 . . . . . 79 LEU CA . 50308 1 225 . 1 . 1 79 79 LEU CB C 13 41.3 0.2 . 1 . . . . . 79 LEU CB . 50308 1 226 . 1 . 1 79 79 LEU N N 15 127.34 0.2 . 1 . . . . . 79 LEU N . 50308 1 227 . 1 . 1 80 80 VAL H H 1 6.89 0.01 . 1 . . . . . 80 VAL H . 50308 1 228 . 1 . 1 80 80 VAL CA C 13 59.6 0.2 . 1 . . . . . 80 VAL CA . 50308 1 229 . 1 . 1 80 80 VAL CB C 13 34.1 0.2 . 1 . . . . . 80 VAL CB . 50308 1 230 . 1 . 1 80 80 VAL N N 15 113.25 0.2 . 1 . . . . . 80 VAL N . 50308 1 231 . 1 . 1 81 81 ASP H H 1 7.879 0.01 . 1 . . . . . 81 ASP H . 50308 1 232 . 1 . 1 81 81 ASP CA C 13 52.5 0.2 . 1 . . . . . 81 ASP CA . 50308 1 233 . 1 . 1 81 81 ASP CB C 13 42.2 0.2 . 1 . . . . . 81 ASP CB . 50308 1 234 . 1 . 1 81 81 ASP N N 15 119.57 0.2 . 1 . . . . . 81 ASP N . 50308 1 235 . 1 . 1 82 82 PHE H H 1 8.632 0.01 . 1 . . . . . 82 PHE H . 50308 1 236 . 1 . 1 82 82 PHE CA C 13 60.6 0.2 . 1 . . . . . 82 PHE CA . 50308 1 237 . 1 . 1 82 82 PHE CB C 13 39.5 0.2 . 1 . . . . . 82 PHE CB . 50308 1 238 . 1 . 1 82 82 PHE N N 15 119.6 0.2 . 1 . . . . . 82 PHE N . 50308 1 239 . 1 . 1 83 83 LEU H H 1 7.985 0.01 . 1 . . . . . 83 LEU H . 50308 1 240 . 1 . 1 83 83 LEU CA C 13 56.9 0.2 . 1 . . . . . 83 LEU CA . 50308 1 241 . 1 . 1 83 83 LEU CB C 13 41.1 0.2 . 1 . . . . . 83 LEU CB . 50308 1 242 . 1 . 1 83 83 LEU N N 15 115.4 0.2 . 1 . . . . . 83 LEU N . 50308 1 243 . 1 . 1 84 84 ALA H H 1 7.548 0.01 . 1 . . . . . 84 ALA H . 50308 1 244 . 1 . 1 84 84 ALA CA C 13 52.2 0.2 . 1 . . . . . 84 ALA CA . 50308 1 245 . 1 . 1 84 84 ALA CB C 13 19.7 0.2 . 1 . . . . . 84 ALA CB . 50308 1 246 . 1 . 1 84 84 ALA N N 15 120.18 0.2 . 1 . . . . . 84 ALA N . 50308 1 247 . 1 . 1 85 85 PHE H H 1 7.772 0.01 . 1 . . . . . 85 PHE H . 50308 1 248 . 1 . 1 85 85 PHE CA C 13 61.9 0.2 . 1 . . . . . 85 PHE CA . 50308 1 249 . 1 . 1 85 85 PHE CB C 13 36.9 0.2 . 1 . . . . . 85 PHE CB . 50308 1 250 . 1 . 1 85 85 PHE N N 15 119.94 0.2 . 1 . . . . . 85 PHE N . 50308 1 251 . 1 . 1 86 86 PRO CA C 13 67 0.2 . 1 . . . . . 86 PRO CA . 50308 1 252 . 1 . 1 86 86 PRO CB C 13 30.1 0.2 . 1 . . . . . 86 PRO CB . 50308 1 253 . 1 . 1 87 87 GLN H H 1 7.667 0.01 . 1 . . . . . 87 GLN H . 50308 1 254 . 1 . 1 87 87 GLN CA C 13 58.2 0.2 . 1 . . . . . 87 GLN CA . 50308 1 255 . 1 . 1 87 87 GLN CB C 13 28.2 0.2 . 1 . . . . . 87 GLN CB . 50308 1 256 . 1 . 1 87 87 GLN N N 15 113.61 0.2 . 1 . . . . . 87 GLN N . 50308 1 257 . 1 . 1 88 88 LYS H H 1 7.34 0.01 . 1 . . . . . 88 LYS H . 50308 1 258 . 1 . 1 88 88 LYS CA C 13 57.9 0.2 . 1 . . . . . 88 LYS CA . 50308 1 259 . 1 . 1 88 88 LYS CB C 13 31.5 0.2 . 1 . . . . . 88 LYS CB . 50308 1 260 . 1 . 1 88 88 LYS N N 15 119.64 0.2 . 1 . . . . . 88 LYS N . 50308 1 261 . 1 . 1 89 89 PHE H H 1 8.236 0.01 . 1 . . . . . 89 PHE H . 50308 1 262 . 1 . 1 89 89 PHE CA C 13 57.6 0.2 . 1 . . . . . 89 PHE CA . 50308 1 263 . 1 . 1 89 89 PHE CB C 13 38 0.2 . 1 . . . . . 89 PHE CB . 50308 1 264 . 1 . 1 89 89 PHE N N 15 119.12 0.2 . 1 . . . . . 89 PHE N . 50308 1 265 . 1 . 1 90 90 ILE H H 1 8.462 0.01 . 1 . . . . . 90 ILE H . 50308 1 266 . 1 . 1 90 90 ILE CA C 13 66 0.2 . 1 . . . . . 90 ILE CA . 50308 1 267 . 1 . 1 90 90 ILE CB C 13 37.8 0.2 . 1 . . . . . 90 ILE CB . 50308 1 268 . 1 . 1 90 90 ILE N N 15 119.85 0.2 . 1 . . . . . 90 ILE N . 50308 1 269 . 1 . 1 91 91 ASP H H 1 8.397 0.01 . 1 . . . . . 91 ASP H . 50308 1 270 . 1 . 1 91 91 ASP CA C 13 57.6 0.2 . 1 . . . . . 91 ASP CA . 50308 1 271 . 1 . 1 91 91 ASP CB C 13 40 0.2 . 1 . . . . . 91 ASP CB . 50308 1 272 . 1 . 1 91 91 ASP N N 15 120.79 0.2 . 1 . . . . . 91 ASP N . 50308 1 273 . 1 . 1 92 92 LEU H H 1 7.671 0.01 . 1 . . . . . 92 LEU H . 50308 1 274 . 1 . 1 92 92 LEU CA C 13 56.1 0.2 . 1 . . . . . 92 LEU CA . 50308 1 275 . 1 . 1 92 92 LEU CB C 13 41.6 0.2 . 1 . . . . . 92 LEU CB . 50308 1 276 . 1 . 1 92 92 LEU N N 15 120.23 0.2 . 1 . . . . . 92 LEU N . 50308 1 277 . 1 . 1 99 99 GLU H H 1 7.55 0.01 . 1 . . . . . 99 GLU H . 50308 1 278 . 1 . 1 99 99 GLU CA C 13 59.2 0.2 . 1 . . . . . 99 GLU CA . 50308 1 279 . 1 . 1 99 99 GLU CB C 13 28.3 0.2 . 1 . . . . . 99 GLU CB . 50308 1 280 . 1 . 1 99 99 GLU N N 15 117.72 0.2 . 1 . . . . . 99 GLU N . 50308 1 281 . 1 . 1 100 100 HIS H H 1 8.054 0.01 . 1 . . . . . 100 HIS H . 50308 1 282 . 1 . 1 100 100 HIS CA C 13 63.3 0.2 . 1 . . . . . 100 HIS CA . 50308 1 283 . 1 . 1 100 100 HIS CB C 13 26.9 0.2 . 1 . . . . . 100 HIS CB . 50308 1 284 . 1 . 1 100 100 HIS N N 15 116.62 0.2 . 1 . . . . . 100 HIS N . 50308 1 285 . 1 . 1 101 101 ALA H H 1 8.199 0.01 . 1 . . . . . 101 ALA H . 50308 1 286 . 1 . 1 101 101 ALA CA C 13 52.1 0.2 . 1 . . . . . 101 ALA CA . 50308 1 287 . 1 . 1 101 101 ALA CB C 13 18.9 0.2 . 1 . . . . . 101 ALA CB . 50308 1 288 . 1 . 1 101 101 ALA N N 15 123.74 0.2 . 1 . . . . . 101 ALA N . 50308 1 289 . 1 . 1 102 102 LYS H H 1 7.729 0.01 . 1 . . . . . 102 LYS H . 50308 1 290 . 1 . 1 102 102 LYS CA C 13 55.6 0.2 . 1 . . . . . 102 LYS CA . 50308 1 291 . 1 . 1 102 102 LYS CB C 13 33.2 0.2 . 1 . . . . . 102 LYS CB . 50308 1 292 . 1 . 1 102 102 LYS N N 15 118.92 0.2 . 1 . . . . . 102 LYS N . 50308 1 293 . 1 . 1 103 103 GLU H H 1 8.375 0.01 . 1 . . . . . 103 GLU H . 50308 1 294 . 1 . 1 103 103 GLU CA C 13 59.1 0.2 . 1 . . . . . 103 GLU CA . 50308 1 295 . 1 . 1 103 103 GLU CB C 13 29.8 0.2 . 1 . . . . . 103 GLU CB . 50308 1 296 . 1 . 1 103 103 GLU N N 15 120.34 0.2 . 1 . . . . . 103 GLU N . 50308 1 297 . 1 . 1 104 104 ILE H H 1 7.972 0.01 . 1 . . . . . 104 ILE H . 50308 1 298 . 1 . 1 104 104 ILE CB C 13 38.1 0.2 . 1 . . . . . 104 ILE CB . 50308 1 299 . 1 . 1 104 104 ILE N N 15 117.35 0.2 . 1 . . . . . 104 ILE N . 50308 1 300 . 1 . 1 105 105 PRO CA C 13 63.3 0.2 . 1 . . . . . 105 PRO CA . 50308 1 301 . 1 . 1 105 105 PRO CB C 13 33.2 0.2 . 1 . . . . . 105 PRO CB . 50308 1 302 . 1 . 1 106 106 ARG H H 1 9.69 0.01 . 1 . . . . . 106 ARG H . 50308 1 303 . 1 . 1 106 106 ARG CA C 13 56.7 0.2 . 1 . . . . . 106 ARG CA . 50308 1 304 . 1 . 1 106 106 ARG CB C 13 31.4 0.2 . 1 . . . . . 106 ARG CB . 50308 1 305 . 1 . 1 106 106 ARG N N 15 123.04 0.2 . 1 . . . . . 106 ARG N . 50308 1 306 . 1 . 1 107 107 PHE H H 1 7.008 0.01 . 1 . . . . . 107 PHE H . 50308 1 307 . 1 . 1 107 107 PHE CA C 13 56 0.2 . 1 . . . . . 107 PHE CA . 50308 1 308 . 1 . 1 107 107 PHE CB C 13 44 0.2 . 1 . . . . . 107 PHE CB . 50308 1 309 . 1 . 1 107 107 PHE N N 15 113.46 0.2 . 1 . . . . . 107 PHE N . 50308 1 310 . 1 . 1 108 108 LEU H H 1 9.409 0.01 . 1 . . . . . 108 LEU H . 50308 1 311 . 1 . 1 108 108 LEU CA C 13 53.9 0.2 . 1 . . . . . 108 LEU CA . 50308 1 312 . 1 . 1 108 108 LEU CB C 13 46.4 0.2 . 1 . . . . . 108 LEU CB . 50308 1 313 . 1 . 1 108 108 LEU N N 15 121.31 0.2 . 1 . . . . . 108 LEU N . 50308 1 314 . 1 . 1 109 109 LEU H H 1 8.907 0.01 . 1 . . . . . 109 LEU H . 50308 1 315 . 1 . 1 109 109 LEU CA C 13 53.3 0.2 . 1 . . . . . 109 LEU CA . 50308 1 316 . 1 . 1 109 109 LEU CB C 13 43.4 0.2 . 1 . . . . . 109 LEU CB . 50308 1 317 . 1 . 1 109 109 LEU N N 15 125.19 0.2 . 1 . . . . . 109 LEU N . 50308 1 318 . 1 . 1 110 110 GLN H H 1 9.268 0.01 . 1 . . . . . 110 GLN H . 50308 1 319 . 1 . 1 110 110 GLN CA C 13 53.4 0.2 . 1 . . . . . 110 GLN CA . 50308 1 320 . 1 . 1 110 110 GLN CB C 13 33.1 0.2 . 1 . . . . . 110 GLN CB . 50308 1 321 . 1 . 1 110 110 GLN N N 15 124.49 0.2 . 1 . . . . . 110 GLN N . 50308 1 322 . 1 . 1 111 111 LEU H H 1 9.137 0.01 . 1 . . . . . 111 LEU H . 50308 1 323 . 1 . 1 111 111 LEU CA C 13 53.2 0.2 . 1 . . . . . 111 LEU CA . 50308 1 324 . 1 . 1 111 111 LEU CB C 13 45.5 0.2 . 1 . . . . . 111 LEU CB . 50308 1 325 . 1 . 1 111 111 LEU N N 15 126.33 0.2 . 1 . . . . . 111 LEU N . 50308 1 326 . 1 . 1 112 112 VAL H H 1 9.764 0.01 . 1 . . . . . 112 VAL H . 50308 1 327 . 1 . 1 112 112 VAL CA C 13 61.4 0.2 . 1 . . . . . 112 VAL CA . 50308 1 328 . 1 . 1 112 112 VAL CB C 13 34.1 0.2 . 1 . . . . . 112 VAL CB . 50308 1 329 . 1 . 1 112 112 VAL N N 15 127.31 0.2 . 1 . . . . . 112 VAL N . 50308 1 330 . 1 . 1 113 113 SER H H 1 7.337 0.01 . 1 . . . . . 113 SER H . 50308 1 331 . 1 . 1 113 113 SER N N 15 119.12 0.2 . 1 . . . . . 113 SER N . 50308 1 332 . 1 . 1 121 121 SER H H 1 8.091 0.01 . 1 . . . . . 121 SER H . 50308 1 333 . 1 . 1 121 121 SER CA C 13 56.9 0.2 . 1 . . . . . 121 SER CA . 50308 1 334 . 1 . 1 121 121 SER CB C 13 64 0.2 . 1 . . . . . 121 SER CB . 50308 1 335 . 1 . 1 121 121 SER N N 15 115.78 0.2 . 1 . . . . . 121 SER N . 50308 1 336 . 1 . 1 122 122 PRO CA C 13 63.8 0.2 . 1 . . . . . 122 PRO CA . 50308 1 337 . 1 . 1 122 122 PRO CB C 13 32.6 0.2 . 1 . . . . . 122 PRO CB . 50308 1 338 . 1 . 1 123 123 ALA H H 1 8.243 0.01 . 1 . . . . . 123 ALA H . 50308 1 339 . 1 . 1 123 123 ALA CA C 13 50.6 0.2 . 1 . . . . . 123 ALA CA . 50308 1 340 . 1 . 1 123 123 ALA CB C 13 22.3 0.2 . 1 . . . . . 123 ALA CB . 50308 1 341 . 1 . 1 123 123 ALA N N 15 122.35 0.2 . 1 . . . . . 123 ALA N . 50308 1 342 . 1 . 1 124 124 PHE H H 1 8.771 0.01 . 1 . . . . . 124 PHE H . 50308 1 343 . 1 . 1 124 124 PHE CA C 13 57.1 0.2 . 1 . . . . . 124 PHE CA . 50308 1 344 . 1 . 1 124 124 PHE CB C 13 40.7 0.2 . 1 . . . . . 124 PHE CB . 50308 1 345 . 1 . 1 124 124 PHE N N 15 118.47 0.2 . 1 . . . . . 124 PHE N . 50308 1 346 . 1 . 1 125 125 LEU H H 1 9.583 0.01 . 1 . . . . . 125 LEU H . 50308 1 347 . 1 . 1 125 125 LEU CA C 13 53.1 0.2 . 1 . . . . . 125 LEU CA . 50308 1 348 . 1 . 1 125 125 LEU CB C 13 44.3 0.2 . 1 . . . . . 125 LEU CB . 50308 1 349 . 1 . 1 125 125 LEU N N 15 125.8 0.2 . 1 . . . . . 125 LEU N . 50308 1 350 . 1 . 1 126 126 ASN H H 1 9.611 0.01 . 1 . . . . . 126 ASN H . 50308 1 351 . 1 . 1 126 126 ASN CA C 13 50.9 0.2 . 1 . . . . . 126 ASN CA . 50308 1 352 . 1 . 1 126 126 ASN CB C 13 41.4 0.2 . 1 . . . . . 126 ASN CB . 50308 1 353 . 1 . 1 126 126 ASN N N 15 125.1 0.2 . 1 . . . . . 126 ASN N . 50308 1 354 . 1 . 1 127 127 VAL H H 1 8.661 0.01 . 1 . . . . . 127 VAL H . 50308 1 355 . 1 . 1 127 127 VAL CA C 13 61.9 0.2 . 1 . . . . . 127 VAL CA . 50308 1 356 . 1 . 1 127 127 VAL CB C 13 33.3 0.2 . 1 . . . . . 127 VAL CB . 50308 1 357 . 1 . 1 127 127 VAL N N 15 121.46 0.2 . 1 . . . . . 127 VAL N . 50308 1 358 . 1 . 1 129 129 GLU H H 1 9.323 0.01 . 1 . . . . . 129 GLU H . 50308 1 359 . 1 . 1 129 129 GLU CA C 13 53.1 0.2 . 1 . . . . . 129 GLU CA . 50308 1 360 . 1 . 1 129 129 GLU CB C 13 32.6 0.2 . 1 . . . . . 129 GLU CB . 50308 1 361 . 1 . 1 129 129 GLU N N 15 127.08 0.2 . 1 . . . . . 129 GLU N . 50308 1 362 . 1 . 1 130 130 THR H H 1 8.602 0.01 . 1 . . . . . 130 THR H . 50308 1 363 . 1 . 1 130 130 THR CA C 13 60.3 0.2 . 1 . . . . . 130 THR CA . 50308 1 364 . 1 . 1 130 130 THR CB C 13 68.8 0.2 . 1 . . . . . 130 THR CB . 50308 1 365 . 1 . 1 130 130 THR N N 15 120.51 0.2 . 1 . . . . . 130 THR N . 50308 1 366 . 1 . 1 131 131 ASN H H 1 7.871 0.01 . 1 . . . . . 131 ASN H . 50308 1 367 . 1 . 1 131 131 ASN CA C 13 51.9 0.2 . 1 . . . . . 131 ASN CA . 50308 1 368 . 1 . 1 131 131 ASN CB C 13 39.7 0.2 . 1 . . . . . 131 ASN CB . 50308 1 369 . 1 . 1 131 131 ASN N N 15 122.86 0.2 . 1 . . . . . 131 ASN N . 50308 1 370 . 1 . 1 132 132 PRO CA C 13 65.2 0.2 . 1 . . . . . 132 PRO CA . 50308 1 371 . 1 . 1 132 132 PRO CB C 13 31.9 0.2 . 1 . . . . . 132 PRO CB . 50308 1 372 . 1 . 1 133 133 ASP H H 1 8.435 0.01 . 1 . . . . . 133 ASP H . 50308 1 373 . 1 . 1 133 133 ASP CA C 13 55.1 0.2 . 1 . . . . . 133 ASP CA . 50308 1 374 . 1 . 1 133 133 ASP CB C 13 41.4 0.2 . 1 . . . . . 133 ASP CB . 50308 1 375 . 1 . 1 133 133 ASP N N 15 114.88 0.2 . 1 . . . . . 133 ASP N . 50308 1 376 . 1 . 1 134 134 LYS H H 1 7.54 0.01 . 1 . . . . . 134 LYS H . 50308 1 377 . 1 . 1 134 134 LYS CA C 13 56 0.2 . 1 . . . . . 134 LYS CA . 50308 1 378 . 1 . 1 134 134 LYS CB C 13 33.3 0.2 . 1 . . . . . 134 LYS CB . 50308 1 379 . 1 . 1 134 134 LYS N N 15 118.7 0.2 . 1 . . . . . 134 LYS N . 50308 1 380 . 1 . 1 135 135 HIS H H 1 8.3 0.01 . 1 . . . . . 135 HIS H . 50308 1 381 . 1 . 1 135 135 HIS CA C 13 56.2 0.2 . 1 . . . . . 135 HIS CA . 50308 1 382 . 1 . 1 135 135 HIS N N 15 117.43 0.2 . 1 . . . . . 135 HIS N . 50308 1 383 . 1 . 1 138 138 HIS H H 1 9.025 0.01 . 1 . . . . . 138 HIS H . 50308 1 384 . 1 . 1 138 138 HIS CA C 13 59 0.2 . 1 . . . . . 138 HIS CA . 50308 1 385 . 1 . 1 138 138 HIS CB C 13 33.8 0.2 . 1 . . . . . 138 HIS CB . 50308 1 386 . 1 . 1 138 138 HIS N N 15 127.77 0.2 . 1 . . . . . 138 HIS N . 50308 1 387 . 1 . 1 139 139 LEU H H 1 7.257 0.01 . 1 . . . . . 139 LEU H . 50308 1 388 . 1 . 1 139 139 LEU CA C 13 54.6 0.2 . 1 . . . . . 139 LEU CA . 50308 1 389 . 1 . 1 139 139 LEU CB C 13 46.3 0.2 . 1 . . . . . 139 LEU CB . 50308 1 390 . 1 . 1 139 139 LEU N N 15 116.65 0.2 . 1 . . . . . 139 LEU N . 50308 1 391 . 1 . 1 140 140 SER H H 1 8.679 0.01 . 1 . . . . . 140 SER H . 50308 1 392 . 1 . 1 140 140 SER CA C 13 56.5 0.2 . 1 . . . . . 140 SER CA . 50308 1 393 . 1 . 1 140 140 SER CB C 13 64.6 0.2 . 1 . . . . . 140 SER CB . 50308 1 394 . 1 . 1 140 140 SER N N 15 120.08 0.2 . 1 . . . . . 140 SER N . 50308 1 395 . 1 . 1 141 141 LEU H H 1 9.301 0.01 . 1 . . . . . 141 LEU H . 50308 1 396 . 1 . 1 141 141 LEU CA C 13 52.8 0.2 . 1 . . . . . 141 LEU CA . 50308 1 397 . 1 . 1 141 141 LEU CB C 13 45.2 0.2 . 1 . . . . . 141 LEU CB . 50308 1 398 . 1 . 1 141 141 LEU N N 15 128.21 0.2 . 1 . . . . . 141 LEU N . 50308 1 399 . 1 . 1 142 142 LYS H H 1 8.727 0.01 . 1 . . . . . 142 LYS H . 50308 1 400 . 1 . 1 142 142 LYS CA C 13 56 0.2 . 1 . . . . . 142 LYS CA . 50308 1 401 . 1 . 1 142 142 LYS CB C 13 32.4 0.2 . 1 . . . . . 142 LYS CB . 50308 1 402 . 1 . 1 142 142 LYS N N 15 125.12 0.2 . 1 . . . . . 142 LYS N . 50308 1 403 . 1 . 1 143 143 LEU H H 1 8.831 0.01 . 1 . . . . . 143 LEU H . 50308 1 404 . 1 . 1 143 143 LEU CA C 13 53.8 0.2 . 1 . . . . . 143 LEU CA . 50308 1 405 . 1 . 1 143 143 LEU CB C 13 44.2 0.2 . 1 . . . . . 143 LEU CB . 50308 1 406 . 1 . 1 143 143 LEU N N 15 125.59 0.2 . 1 . . . . . 143 LEU N . 50308 1 407 . 1 . 1 144 144 LEU H H 1 8.546 0.01 . 1 . . . . . 144 LEU H . 50308 1 408 . 1 . 1 144 144 LEU CB C 13 41.9 0.2 . 1 . . . . . 144 LEU CB . 50308 1 409 . 1 . 1 144 144 LEU N N 15 119.58 0.2 . 1 . . . . . 144 LEU N . 50308 1 410 . 1 . 1 145 145 PRO CA C 13 62.1 0.2 . 1 . . . . . 145 PRO CA . 50308 1 411 . 1 . 1 145 145 PRO CB C 13 31.7 0.2 . 1 . . . . . 145 PRO CB . 50308 1 412 . 1 . 1 146 146 GLY H H 1 7.781 0.01 . 1 . . . . . 146 GLY H . 50308 1 413 . 1 . 1 146 146 GLY CA C 13 45 0.2 . 1 . . . . . 146 GLY CA . 50308 1 414 . 1 . 1 146 146 GLY N N 15 108.18 0.2 . 1 . . . . . 146 GLY N . 50308 1 415 . 1 . 1 147 147 ASN H H 1 8.373 0.01 . 1 . . . . . 147 ASN H . 50308 1 416 . 1 . 1 147 147 ASN CA C 13 56 0.2 . 1 . . . . . 147 ASN CA . 50308 1 417 . 1 . 1 147 147 ASN CB C 13 41.3 0.2 . 1 . . . . . 147 ASN CB . 50308 1 418 . 1 . 1 147 147 ASN N N 15 111.82 0.2 . 1 . . . . . 147 ASN N . 50308 1 419 . 1 . 1 148 148 ASP H H 1 7.931 0.01 . 1 . . . . . 148 ASP H . 50308 1 420 . 1 . 1 148 148 ASP CA C 13 54.3 0.2 . 1 . . . . . 148 ASP CA . 50308 1 421 . 1 . 1 148 148 ASP CB C 13 40.9 0.2 . 1 . . . . . 148 ASP CB . 50308 1 422 . 1 . 1 148 148 ASP N N 15 120.49 0.2 . 1 . . . . . 148 ASP N . 50308 1 423 . 1 . 1 149 149 VAL H H 1 7.907 0.01 . 1 . . . . . 149 VAL H . 50308 1 424 . 1 . 1 149 149 VAL CA C 13 62.2 0.2 . 1 . . . . . 149 VAL CA . 50308 1 425 . 1 . 1 149 149 VAL CB C 13 32.6 0.2 . 1 . . . . . 149 VAL CB . 50308 1 426 . 1 . 1 149 149 VAL N N 15 119.25 0.2 . 1 . . . . . 149 VAL N . 50308 1 427 . 1 . 1 150 150 GLU H H 1 8.321 0.01 . 1 . . . . . 150 GLU H . 50308 1 428 . 1 . 1 150 150 GLU CA C 13 56.4 0.2 . 1 . . . . . 150 GLU CA . 50308 1 429 . 1 . 1 150 150 GLU CB C 13 30.3 0.2 . 1 . . . . . 150 GLU CB . 50308 1 430 . 1 . 1 150 150 GLU N N 15 124.08 0.2 . 1 . . . . . 150 GLU N . 50308 1 431 . 1 . 1 151 151 ILE H H 1 8.117 0.01 . 1 . . . . . 151 ILE H . 50308 1 432 . 1 . 1 151 151 ILE CA C 13 60.9 0.2 . 1 . . . . . 151 ILE CA . 50308 1 433 . 1 . 1 151 151 ILE CB C 13 38.2 0.2 . 1 . . . . . 151 ILE CB . 50308 1 434 . 1 . 1 151 151 ILE N N 15 123.2 0.2 . 1 . . . . . 151 ILE N . 50308 1 435 . 1 . 1 152 152 LYS H H 1 8.33 0.01 . 1 . . . . . 152 LYS H . 50308 1 436 . 1 . 1 152 152 LYS CA C 13 56.1 0.2 . 1 . . . . . 152 LYS CA . 50308 1 437 . 1 . 1 152 152 LYS CB C 13 32.9 0.2 . 1 . . . . . 152 LYS CB . 50308 1 438 . 1 . 1 152 152 LYS N N 15 126.31 0.2 . 1 . . . . . 152 LYS N . 50308 1 439 . 1 . 1 153 153 LYS H H 1 8.203 0.01 . 1 . . . . . 153 LYS H . 50308 1 440 . 1 . 1 153 153 LYS CA C 13 56.1 0.2 . 1 . . . . . 153 LYS CA . 50308 1 441 . 1 . 1 153 153 LYS CB C 13 33.2 0.2 . 1 . . . . . 153 LYS CB . 50308 1 442 . 1 . 1 153 153 LYS N N 15 123.34 0.2 . 1 . . . . . 153 LYS N . 50308 1 443 . 1 . 1 154 154 PHE H H 1 7.694 0.01 . 1 . . . . . 154 PHE H . 50308 1 444 . 1 . 1 154 154 PHE N N 15 125.69 0.2 . 1 . . . . . 154 PHE N . 50308 1 stop_ save_