data_53318 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53318 _Entry.Title ; Backbone chemical shift assignment for S. cerevisiae Tom20 cytosolic domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-08-14 _Entry.Accession_date 2025-08-14 _Entry.Last_release_date 2025-08-14 _Entry.Original_release_date 2025-08-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Iva Sucec . . . . 53318 2 Paul Schanda . . . . 53318 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53318 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 184 53318 '15N chemical shifts' 67 53318 '1H chemical shifts' 67 53318 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 . . 2025-08-19 . original BMRB . 53318 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53318 _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 ; Dynamic disorder orchestrates the mitochondrial protein import gate ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 Iva Sucec . . . . 53318 1 2 Paul Schanda . . . . 53318 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53318 _Assembly.ID 1 _Assembly.Name Tom20(37-183) _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 16399.71 _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 ScTom20(37-183) 1 $entity_1 . . yes native no no . . . 53318 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53318 _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 ; GHMPQFRKVLRQRAKEQAKM EEQAKTHAKEVKLQKVTEFL SMELAKDPIPSDPSEREATF TTNVENGERLSMQQGKELEA ASKFYKALTVYPQPADLLGI YQRSIPEAIYEYIILMIAIL PPANVASFVKGVVGSKAESD AVAEANDIDDLE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 152 _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 . _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 UniProt P35180 . TOM20_YEAST . . . . . . . . . . . . . . 53318 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Central component of the TOM (translocase of outer membrane) receptor complex responsible for the recognition and translocation of cytosolically synthesized mitochondrial preproteins. Together with TOM22 functions as the transit peptide receptor at the surface of the mitochondrion outer membrane and facilitates the movement of preproteins into the TOM40 translocation pore. ; 53318 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 34 GLY . 53318 1 2 35 HIS . 53318 1 3 36 MET . 53318 1 4 37 PRO . 53318 1 5 38 GLN . 53318 1 6 39 PHE . 53318 1 7 40 ARG . 53318 1 8 41 LYS . 53318 1 9 42 VAL . 53318 1 10 43 LEU . 53318 1 11 44 ARG . 53318 1 12 45 GLN . 53318 1 13 46 ARG . 53318 1 14 47 ALA . 53318 1 15 48 LYS . 53318 1 16 49 GLU . 53318 1 17 50 GLN . 53318 1 18 51 ALA . 53318 1 19 52 LYS . 53318 1 20 53 MET . 53318 1 21 54 GLU . 53318 1 22 55 GLU . 53318 1 23 56 GLN . 53318 1 24 57 ALA . 53318 1 25 58 LYS . 53318 1 26 59 THR . 53318 1 27 60 HIS . 53318 1 28 61 ALA . 53318 1 29 62 LYS . 53318 1 30 63 GLU . 53318 1 31 64 VAL . 53318 1 32 65 LYS . 53318 1 33 66 LEU . 53318 1 34 67 GLN . 53318 1 35 68 LYS . 53318 1 36 69 VAL . 53318 1 37 70 THR . 53318 1 38 71 GLU . 53318 1 39 72 PHE . 53318 1 40 73 LEU . 53318 1 41 74 SER . 53318 1 42 75 MET . 53318 1 43 76 GLU . 53318 1 44 77 LEU . 53318 1 45 78 ALA . 53318 1 46 79 LYS . 53318 1 47 80 ASP . 53318 1 48 81 PRO . 53318 1 49 82 ILE . 53318 1 50 83 PRO . 53318 1 51 84 SER . 53318 1 52 85 ASP . 53318 1 53 86 PRO . 53318 1 54 87 SER . 53318 1 55 88 GLU . 53318 1 56 89 ARG . 53318 1 57 90 GLU . 53318 1 58 91 ALA . 53318 1 59 92 THR . 53318 1 60 93 PHE . 53318 1 61 94 THR . 53318 1 62 95 THR . 53318 1 63 96 ASN . 53318 1 64 97 VAL . 53318 1 65 98 GLU . 53318 1 66 99 ASN . 53318 1 67 100 GLY . 53318 1 68 101 GLU . 53318 1 69 102 ARG . 53318 1 70 103 LEU . 53318 1 71 104 SER . 53318 1 72 105 MET . 53318 1 73 106 GLN . 53318 1 74 107 GLN . 53318 1 75 108 GLY . 53318 1 76 109 LYS . 53318 1 77 110 GLU . 53318 1 78 111 LEU . 53318 1 79 112 GLU . 53318 1 80 113 ALA . 53318 1 81 114 ALA . 53318 1 82 115 SER . 53318 1 83 116 LYS . 53318 1 84 117 PHE . 53318 1 85 118 TYR . 53318 1 86 119 LYS . 53318 1 87 120 ALA . 53318 1 88 121 LEU . 53318 1 89 122 THR . 53318 1 90 123 VAL . 53318 1 91 124 TYR . 53318 1 92 125 PRO . 53318 1 93 126 GLN . 53318 1 94 127 PRO . 53318 1 95 128 ALA . 53318 1 96 129 ASP . 53318 1 97 130 LEU . 53318 1 98 131 LEU . 53318 1 99 132 GLY . 53318 1 100 133 ILE . 53318 1 101 134 TYR . 53318 1 102 135 GLN . 53318 1 103 136 ARG . 53318 1 104 137 SER . 53318 1 105 138 ILE . 53318 1 106 139 PRO . 53318 1 107 140 GLU . 53318 1 108 141 ALA . 53318 1 109 142 ILE . 53318 1 110 143 TYR . 53318 1 111 144 GLU . 53318 1 112 145 TYR . 53318 1 113 146 ILE . 53318 1 114 147 ILE . 53318 1 115 148 LEU . 53318 1 116 149 MET . 53318 1 117 150 ILE . 53318 1 118 151 ALA . 53318 1 119 152 ILE . 53318 1 120 153 LEU . 53318 1 121 154 PRO . 53318 1 122 155 PRO . 53318 1 123 156 ALA . 53318 1 124 157 ASN . 53318 1 125 158 VAL . 53318 1 126 159 ALA . 53318 1 127 160 SER . 53318 1 128 161 PHE . 53318 1 129 162 VAL . 53318 1 130 163 LYS . 53318 1 131 164 GLY . 53318 1 132 165 VAL . 53318 1 133 166 VAL . 53318 1 134 167 GLY . 53318 1 135 168 SER . 53318 1 136 169 LYS . 53318 1 137 170 ALA . 53318 1 138 171 GLU . 53318 1 139 172 SER . 53318 1 140 173 ASP . 53318 1 141 174 ALA . 53318 1 142 175 VAL . 53318 1 143 176 ALA . 53318 1 144 177 GLU . 53318 1 145 178 ALA . 53318 1 146 179 ASN . 53318 1 147 180 ASP . 53318 1 148 181 ILE . 53318 1 149 182 ASP . 53318 1 150 183 ASP . 53318 1 151 184 LEU . 53318 1 152 185 GLU . 53318 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 53318 1 . HIS 2 2 53318 1 . MET 3 3 53318 1 . PRO 4 4 53318 1 . GLN 5 5 53318 1 . PHE 6 6 53318 1 . ARG 7 7 53318 1 . LYS 8 8 53318 1 . VAL 9 9 53318 1 . LEU 10 10 53318 1 . ARG 11 11 53318 1 . GLN 12 12 53318 1 . ARG 13 13 53318 1 . ALA 14 14 53318 1 . LYS 15 15 53318 1 . GLU 16 16 53318 1 . GLN 17 17 53318 1 . ALA 18 18 53318 1 . LYS 19 19 53318 1 . MET 20 20 53318 1 . GLU 21 21 53318 1 . GLU 22 22 53318 1 . GLN 23 23 53318 1 . ALA 24 24 53318 1 . LYS 25 25 53318 1 . THR 26 26 53318 1 . HIS 27 27 53318 1 . ALA 28 28 53318 1 . LYS 29 29 53318 1 . GLU 30 30 53318 1 . VAL 31 31 53318 1 . LYS 32 32 53318 1 . LEU 33 33 53318 1 . GLN 34 34 53318 1 . LYS 35 35 53318 1 . VAL 36 36 53318 1 . THR 37 37 53318 1 . GLU 38 38 53318 1 . PHE 39 39 53318 1 . LEU 40 40 53318 1 . SER 41 41 53318 1 . MET 42 42 53318 1 . GLU 43 43 53318 1 . LEU 44 44 53318 1 . ALA 45 45 53318 1 . LYS 46 46 53318 1 . ASP 47 47 53318 1 . PRO 48 48 53318 1 . ILE 49 49 53318 1 . PRO 50 50 53318 1 . SER 51 51 53318 1 . ASP 52 52 53318 1 . PRO 53 53 53318 1 . SER 54 54 53318 1 . GLU 55 55 53318 1 . ARG 56 56 53318 1 . GLU 57 57 53318 1 . ALA 58 58 53318 1 . THR 59 59 53318 1 . PHE 60 60 53318 1 . THR 61 61 53318 1 . THR 62 62 53318 1 . ASN 63 63 53318 1 . VAL 64 64 53318 1 . GLU 65 65 53318 1 . ASN 66 66 53318 1 . GLY 67 67 53318 1 . GLU 68 68 53318 1 . ARG 69 69 53318 1 . LEU 70 70 53318 1 . SER 71 71 53318 1 . MET 72 72 53318 1 . GLN 73 73 53318 1 . GLN 74 74 53318 1 . GLY 75 75 53318 1 . LYS 76 76 53318 1 . GLU 77 77 53318 1 . LEU 78 78 53318 1 . GLU 79 79 53318 1 . ALA 80 80 53318 1 . ALA 81 81 53318 1 . SER 82 82 53318 1 . LYS 83 83 53318 1 . PHE 84 84 53318 1 . TYR 85 85 53318 1 . LYS 86 86 53318 1 . ALA 87 87 53318 1 . LEU 88 88 53318 1 . THR 89 89 53318 1 . VAL 90 90 53318 1 . TYR 91 91 53318 1 . PRO 92 92 53318 1 . GLN 93 93 53318 1 . PRO 94 94 53318 1 . ALA 95 95 53318 1 . ASP 96 96 53318 1 . LEU 97 97 53318 1 . LEU 98 98 53318 1 . GLY 99 99 53318 1 . ILE 100 100 53318 1 . TYR 101 101 53318 1 . GLN 102 102 53318 1 . ARG 103 103 53318 1 . SER 104 104 53318 1 . ILE 105 105 53318 1 . PRO 106 106 53318 1 . GLU 107 107 53318 1 . ALA 108 108 53318 1 . ILE 109 109 53318 1 . TYR 110 110 53318 1 . GLU 111 111 53318 1 . TYR 112 112 53318 1 . ILE 113 113 53318 1 . ILE 114 114 53318 1 . LEU 115 115 53318 1 . MET 116 116 53318 1 . ILE 117 117 53318 1 . ALA 118 118 53318 1 . ILE 119 119 53318 1 . LEU 120 120 53318 1 . PRO 121 121 53318 1 . PRO 122 122 53318 1 . ALA 123 123 53318 1 . ASN 124 124 53318 1 . VAL 125 125 53318 1 . ALA 126 126 53318 1 . SER 127 127 53318 1 . PHE 128 128 53318 1 . VAL 129 129 53318 1 . LYS 130 130 53318 1 . GLY 131 131 53318 1 . VAL 132 132 53318 1 . VAL 133 133 53318 1 . GLY 134 134 53318 1 . SER 135 135 53318 1 . LYS 136 136 53318 1 . ALA 137 137 53318 1 . GLU 138 138 53318 1 . SER 139 139 53318 1 . ASP 140 140 53318 1 . ALA 141 141 53318 1 . VAL 142 142 53318 1 . ALA 143 143 53318 1 . GLU 144 144 53318 1 . ALA 145 145 53318 1 . ASN 146 146 53318 1 . ASP 147 147 53318 1 . ILE 148 148 53318 1 . ASP 149 149 53318 1 . ASP 150 150 53318 1 . LEU 151 151 53318 1 . GLU 152 152 53318 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 53318 _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 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae 'ATCC 204508 / S288c' . . . . . . . . . . . "Baker's yeast" 53318 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 53318 _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 . . pET-GB1-TEV-stop . . ; vector carrying Kanamycin resistance; Tom20(37-183) protein was tagged at the N-terminus with the His6-affinity, GB1 solubility tag and the TEV protease cleavage site ; 53318 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53318 _Sample.ID 1 _Sample.Name 'Tom20_assignment pH 7' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 Tom20(37-183) '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.55 0.5 0.6 mM . . . . 53318 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53318 1 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 53318 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 53318 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'pH 7' _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' 0.109 . M 53318 1 pH 7 . pH 53318 1 pressure 1 . atm 53318 1 temperature 293 . K 53318 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53318 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53318 1 processing . 53318 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53318 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version v3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53318 2 'peak picking' . 53318 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53318 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 850 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 53318 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCA (BEST TROSY)' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53318 1 2 '3D HNCO (BEST TROSY)' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53318 1 3 '3D HNCOCA (BEST TROSY)' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53318 1 4 '3D HNCACB (BEST TROSY)' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53318 1 5 '3D HNCOCACB (BEST TROSY)' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53318 1 6 '3D HNCACO (BEST TROSY)' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53318 1 7 '2D HN BEST TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53318 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 53318 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name ref _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 . . . . . 53318 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53318 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53318 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 53318 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'ScTom20(37-183) assign.' _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 '3D HNCA (BEST TROSY)' . . . 53318 1 2 '3D HNCO (BEST TROSY)' . . . 53318 1 3 '3D HNCOCA (BEST TROSY)' . . . 53318 1 4 '3D HNCACB (BEST TROSY)' . . . 53318 1 5 '3D HNCOCACB (BEST TROSY)' . . . 53318 1 6 '3D HNCACO (BEST TROSY)' . . . 53318 1 7 '2D HN BEST TROSY' . . . 53318 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 . . 53318 1 2 $software_2 . . 53318 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 8.337961578 0.003433930659 . . . . . . . 38 GLN H . 53318 1 2 . 1 . 1 5 5 GLN C C 13 176.1026467 0 . . . . . . . 38 GLN C . 53318 1 3 . 1 . 1 5 5 GLN CA C 13 55.62260864 0 . . . . . . . 38 GLN CA . 53318 1 4 . 1 . 1 5 5 GLN CB C 13 28.52028029 0 . . . . . . . 38 GLN CB . 53318 1 5 . 1 . 1 5 5 GLN N N 15 120.2764345 0.0615780235 . . . . . . . 38 GLN N . 53318 1 6 . 1 . 1 6 6 PHE H H 1 8.069582142 0.007432558217 . . . . . . . 39 PHE H . 53318 1 7 . 1 . 1 6 6 PHE C C 13 178.1596932 0 . . . . . . . 39 PHE C . 53318 1 8 . 1 . 1 6 6 PHE CA C 13 58.68529236 0 . . . . . . . 39 PHE CA . 53318 1 9 . 1 . 1 6 6 PHE CB C 13 38.9181957 0 . . . . . . . 39 PHE CB . 53318 1 10 . 1 . 1 6 6 PHE N N 15 121.8623112 0.07899970518 . . . . . . . 39 PHE N . 53318 1 11 . 1 . 1 27 27 HIS H H 1 8.456212333 0.003009913468 . . . . . . . 60 HIS H . 53318 1 12 . 1 . 1 27 27 HIS C C 13 175.803673 0 . . . . . . . 60 HIS C . 53318 1 13 . 1 . 1 27 27 HIS CA C 13 55.76261233 0 . . . . . . . 60 HIS CA . 53318 1 14 . 1 . 1 27 27 HIS N N 15 120.9295381 0.01236819703 . . . . . . . 60 HIS N . 53318 1 15 . 1 . 1 28 28 ALA H H 1 8.063624839 0.003359210989 . . . . . . . 61 ALA H . 53318 1 16 . 1 . 1 28 28 ALA C C 13 178.1204916 0 . . . . . . . 61 ALA C . 53318 1 17 . 1 . 1 28 28 ALA CA C 13 52.207216 0 . . . . . . . 61 ALA CA . 53318 1 18 . 1 . 1 28 28 ALA CB C 13 18.14452537 0 . . . . . . . 61 ALA CB . 53318 1 19 . 1 . 1 28 28 ALA N N 15 124.8155336 0.02164033008 . . . . . . . 61 ALA N . 53318 1 20 . 1 . 1 29 29 LYS H H 1 8.234047499 0.00385575267 . . . . . . . 62 LYS H . 53318 1 21 . 1 . 1 29 29 LYS C C 13 176.0755444 0 . . . . . . . 62 LYS C . 53318 1 22 . 1 . 1 29 29 LYS CA C 13 59.69126248 0 . . . . . . . 62 LYS CA . 53318 1 23 . 1 . 1 29 29 LYS CB C 13 31.71616004 0 . . . . . . . 62 LYS CB . 53318 1 24 . 1 . 1 29 29 LYS N N 15 121.0745306 0.03058665388 . . . . . . . 62 LYS N . 53318 1 25 . 1 . 1 36 36 VAL H H 1 8.347868359 0.005050660397 . . . . . . . 69 VAL H . 53318 1 26 . 1 . 1 36 36 VAL C C 13 176.7560347 0 . . . . . . . 69 VAL C . 53318 1 27 . 1 . 1 36 36 VAL CA C 13 66.31737865 0.03439192825 . . . . . . . 69 VAL CA . 53318 1 28 . 1 . 1 36 36 VAL CB C 13 30.68239696 0 . . . . . . . 69 VAL CB . 53318 1 29 . 1 . 1 36 36 VAL N N 15 119.5834365 0.03379714842 . . . . . . . 69 VAL N . 53318 1 30 . 1 . 1 37 37 THR H H 1 8.146784427 0.003489958446 . . . . . . . 70 THR H . 53318 1 31 . 1 . 1 37 37 THR CA C 13 67.18222442 0 . . . . . . . 70 THR CA . 53318 1 32 . 1 . 1 37 37 THR CB C 13 68.05154385 0 . . . . . . . 70 THR CB . 53318 1 33 . 1 . 1 37 37 THR N N 15 117.3482085 0.04483058996 . . . . . . . 70 THR N . 53318 1 34 . 1 . 1 38 38 GLU H H 1 8.025920008 0.005531653777 . . . . . . . 71 GLU H . 53318 1 35 . 1 . 1 38 38 GLU C C 13 175.7200712 0 . . . . . . . 71 GLU C . 53318 1 36 . 1 . 1 38 38 GLU CA C 13 58.8330368 0 . . . . . . . 71 GLU CA . 53318 1 37 . 1 . 1 38 38 GLU N N 15 122.296258 0.1151440427 . . . . . . . 71 GLU N . 53318 1 38 . 1 . 1 44 44 LEU H H 1 8.227887793 0.001299672871 . . . . . . . 77 LEU H . 53318 1 39 . 1 . 1 44 44 LEU C C 13 176.7062287 0 . . . . . . . 77 LEU C . 53318 1 40 . 1 . 1 44 44 LEU CA C 13 56.40770561 0 . . . . . . . 77 LEU CA . 53318 1 41 . 1 . 1 44 44 LEU N N 15 122.047418 0.01255015124 . . . . . . . 77 LEU N . 53318 1 42 . 1 . 1 45 45 ALA H H 1 8.025829437 0.004822609434 . . . . . . . 78 ALA H . 53318 1 43 . 1 . 1 45 45 ALA C C 13 178.8327723 0 . . . . . . . 78 ALA C . 53318 1 44 . 1 . 1 45 45 ALA CA C 13 53.06267548 0.004288961911 . . . . . . . 78 ALA CA . 53318 1 45 . 1 . 1 45 45 ALA CB C 13 17.98624337 0 . . . . . . . 78 ALA CB . 53318 1 46 . 1 . 1 45 45 ALA N N 15 123.9071558 0.03448960785 . . . . . . . 78 ALA N . 53318 1 47 . 1 . 1 46 46 LYS H H 1 7.347324666 0.006065211308 . . . . . . . 79 LYS H . 53318 1 48 . 1 . 1 46 46 LYS C C 13 176.1999021 0 . . . . . . . 79 LYS C . 53318 1 49 . 1 . 1 46 46 LYS CA C 13 56.91098557 0 . . . . . . . 79 LYS CA . 53318 1 50 . 1 . 1 46 46 LYS CB C 13 31.84450128 0 . . . . . . . 79 LYS CB . 53318 1 51 . 1 . 1 46 46 LYS N N 15 116.6405557 0.03104818378 . . . . . . . 79 LYS N . 53318 1 52 . 1 . 1 47 47 ASP H H 1 7.471527102 0.003438306986 . . . . . . . 80 ASP H . 53318 1 53 . 1 . 1 47 47 ASP C C 13 171.8767467 0 . . . . . . . 80 ASP C . 53318 1 54 . 1 . 1 47 47 ASP CA C 13 51.38926372 0.04495787981 . . . . . . . 80 ASP CA . 53318 1 55 . 1 . 1 47 47 ASP CB C 13 40.6899877 0 . . . . . . . 80 ASP CB . 53318 1 56 . 1 . 1 47 47 ASP N N 15 118.5626921 0.02186295344 . . . . . . . 80 ASP N . 53318 1 57 . 1 . 1 51 51 SER H H 1 8.280738345 0.002930692955 . . . . . . . 84 SER H . 53318 1 58 . 1 . 1 51 51 SER C C 13 176.1426792 0 . . . . . . . 84 SER C . 53318 1 59 . 1 . 1 51 51 SER CA C 13 58.50681024 0.02994791435 . . . . . . . 84 SER CA . 53318 1 60 . 1 . 1 51 51 SER CB C 13 63.70284479 0 . . . . . . . 84 SER CB . 53318 1 61 . 1 . 1 51 51 SER N N 15 116.1213794 0.04064804233 . . . . . . . 84 SER N . 53318 1 62 . 1 . 1 52 52 ASP H H 1 7.977832877 0.003714547833 . . . . . . . 85 ASP H . 53318 1 63 . 1 . 1 52 52 ASP C C 13 175.6424076 0 . . . . . . . 85 ASP C . 53318 1 64 . 1 . 1 52 52 ASP CA C 13 51.99900256 0.01596440543 . . . . . . . 85 ASP CA . 53318 1 65 . 1 . 1 52 52 ASP CB C 13 41.61326995 0 . . . . . . . 85 ASP CB . 53318 1 66 . 1 . 1 52 52 ASP N N 15 125.0817353 0.02110990596 . . . . . . . 85 ASP N . 53318 1 67 . 1 . 1 54 54 SER H H 1 8.202675155 0.0009318807322 . . . . . . . 87 SER H . 53318 1 68 . 1 . 1 54 54 SER C C 13 173.8816477 0 . . . . . . . 87 SER C . 53318 1 69 . 1 . 1 54 54 SER CA C 13 57.73059055 0.0841277599 . . . . . . . 87 SER CA . 53318 1 70 . 1 . 1 54 54 SER CB C 13 63.61621403 0 . . . . . . . 87 SER CB . 53318 1 71 . 1 . 1 54 54 SER N N 15 116.693507 0.05465290942 . . . . . . . 87 SER N . 53318 1 72 . 1 . 1 57 57 GLU H H 1 8.840151942 0.004516573066 . . . . . . . 90 GLU H . 53318 1 73 . 1 . 1 57 57 GLU C C 13 177.396982 0 . . . . . . . 90 GLU C . 53318 1 74 . 1 . 1 57 57 GLU CA C 13 59.89169078 0.03760719536 . . . . . . . 90 GLU CA . 53318 1 75 . 1 . 1 57 57 GLU CB C 13 28.98617887 0 . . . . . . . 90 GLU CB . 53318 1 76 . 1 . 1 57 57 GLU N N 15 126.4145812 0.02162894092 . . . . . . . 90 GLU N . 53318 1 77 . 1 . 1 58 58 ALA H H 1 8.884168733 0.003172826934 . . . . . . . 91 ALA H . 53318 1 78 . 1 . 1 58 58 ALA C C 13 180.1544909 0 . . . . . . . 91 ALA C . 53318 1 79 . 1 . 1 58 58 ALA CA C 13 54.32042756 0.02680041627 . . . . . . . 91 ALA CA . 53318 1 80 . 1 . 1 58 58 ALA CB C 13 17.76093662 0 . . . . . . . 91 ALA CB . 53318 1 81 . 1 . 1 58 58 ALA N N 15 119.2028389 0.02971399677 . . . . . . . 91 ALA N . 53318 1 82 . 1 . 1 59 59 THR H H 1 8.090393764 0.002999096694 . . . . . . . 92 THR H . 53318 1 83 . 1 . 1 59 59 THR CA C 13 65.77767908 0 . . . . . . . 92 THR CA . 53318 1 84 . 1 . 1 59 59 THR CB C 13 68.03189175 0 . . . . . . . 92 THR CB . 53318 1 85 . 1 . 1 59 59 THR N N 15 115.0411109 0.02934607228 . . . . . . . 92 THR N . 53318 1 86 . 1 . 1 60 60 PHE H H 1 8.234715397 0.006494338444 . . . . . . . 93 PHE H . 53318 1 87 . 1 . 1 60 60 PHE CA C 13 62.46365118 0 . . . . . . . 93 PHE CA . 53318 1 88 . 1 . 1 60 60 PHE N N 15 124.4255881 0.02736255944 . . . . . . . 93 PHE N . 53318 1 89 . 1 . 1 61 61 THR H H 1 8.23622492 0.005751970014 . . . . . . . 94 THR H . 53318 1 90 . 1 . 1 61 61 THR CA C 13 65.92041777 0 . . . . . . . 94 THR CA . 53318 1 91 . 1 . 1 61 61 THR CB C 13 68.06002484 0 . . . . . . . 94 THR CB . 53318 1 92 . 1 . 1 61 61 THR N N 15 114.2981279 0.03708168562 . . . . . . . 94 THR N . 53318 1 93 . 1 . 1 62 62 THR H H 1 8.117174674 0.002799083693 . . . . . . . 95 THR H . 53318 1 94 . 1 . 1 62 62 THR C C 13 176.7093221 0 . . . . . . . 95 THR C . 53318 1 95 . 1 . 1 62 62 THR CA C 13 65.18548151 0 . . . . . . . 95 THR CA . 53318 1 96 . 1 . 1 62 62 THR CB C 13 68.31341354 0 . . . . . . . 95 THR CB . 53318 1 97 . 1 . 1 62 62 THR N N 15 115.4068259 0.07281754946 . . . . . . . 95 THR N . 53318 1 98 . 1 . 1 63 63 ASN H H 1 7.461731742 0.003852321953 . . . . . . . 96 ASN H . 53318 1 99 . 1 . 1 63 63 ASN C C 13 177.1988183 0 . . . . . . . 96 ASN C . 53318 1 100 . 1 . 1 63 63 ASN CA C 13 57.62375674 0.1066828602 . . . . . . . 96 ASN CA . 53318 1 101 . 1 . 1 63 63 ASN CB C 13 37.92722417 0 . . . . . . . 96 ASN CB . 53318 1 102 . 1 . 1 63 63 ASN N N 15 119.8227251 0.04973299684 . . . . . . . 96 ASN N . 53318 1 103 . 1 . 1 68 68 GLU H H 1 8.30166389 0.003167821612 . . . . . . . 101 GLU H . 53318 1 104 . 1 . 1 68 68 GLU C C 13 179.7071739 0 . . . . . . . 101 GLU C . 53318 1 105 . 1 . 1 68 68 GLU CA C 13 59.67481961 0.01216269103 . . . . . . . 101 GLU CA . 53318 1 106 . 1 . 1 68 68 GLU CB C 13 28.5073869 0 . . . . . . . 101 GLU CB . 53318 1 107 . 1 . 1 68 68 GLU N N 15 123.7072527 0.02387500119 . . . . . . . 101 GLU N . 53318 1 108 . 1 . 1 69 69 ARG H H 1 7.760658488 0.002601140751 . . . . . . . 102 ARG H . 53318 1 109 . 1 . 1 69 69 ARG C C 13 180.1326592 0 . . . . . . . 102 ARG C . 53318 1 110 . 1 . 1 69 69 ARG CA C 13 59.24612836 0.0375670052 . . . . . . . 102 ARG CA . 53318 1 111 . 1 . 1 69 69 ARG CB C 13 29.17913317 0 . . . . . . . 102 ARG CB . 53318 1 112 . 1 . 1 69 69 ARG N N 15 120.39791 0.0196303662 . . . . . . . 102 ARG N . 53318 1 113 . 1 . 1 70 70 LEU H H 1 8.158843583 0.003713646363 . . . . . . . 103 LEU H . 53318 1 114 . 1 . 1 70 70 LEU C C 13 179.2038754 0 . . . . . . . 103 LEU C . 53318 1 115 . 1 . 1 70 70 LEU CA C 13 56.90109221 0.01547327534 . . . . . . . 103 LEU CA . 53318 1 116 . 1 . 1 70 70 LEU CB C 13 41.68320273 0 . . . . . . . 103 LEU CB . 53318 1 117 . 1 . 1 70 70 LEU N N 15 119.6943449 0.04864667213 . . . . . . . 103 LEU N . 53318 1 118 . 1 . 1 71 71 SER H H 1 8.004581964 0.003104241758 . . . . . . . 104 SER H . 53318 1 119 . 1 . 1 71 71 SER C C 13 173.6668766 0 . . . . . . . 104 SER C . 53318 1 120 . 1 . 1 71 71 SER CA C 13 61.17961021 0 . . . . . . . 104 SER CA . 53318 1 121 . 1 . 1 71 71 SER CB C 13 63.03620433 0 . . . . . . . 104 SER CB . 53318 1 122 . 1 . 1 71 71 SER N N 15 114.8000033 0.03711555006 . . . . . . . 104 SER N . 53318 1 123 . 1 . 1 72 72 MET H H 1 6.936294988 0.00289664815 . . . . . . . 105 MET H . 53318 1 124 . 1 . 1 72 72 MET C C 13 175.9368519 0 . . . . . . . 105 MET C . 53318 1 125 . 1 . 1 72 72 MET CA C 13 54.41875922 0.01107083922 . . . . . . . 105 MET CA . 53318 1 126 . 1 . 1 72 72 MET CB C 13 31.75203949 0 . . . . . . . 105 MET CB . 53318 1 127 . 1 . 1 72 72 MET N N 15 116.8735531 0.02871795661 . . . . . . . 105 MET N . 53318 1 128 . 1 . 1 73 73 GLN H H 1 7.363843414 0.003191584424 . . . . . . . 106 GLN H . 53318 1 129 . 1 . 1 73 73 GLN C C 13 174.918682 0 . . . . . . . 106 GLN C . 53318 1 130 . 1 . 1 73 73 GLN CA C 13 53.99560191 0.03206193113 . . . . . . . 106 GLN CA . 53318 1 131 . 1 . 1 73 73 GLN CB C 13 28.63167939 0 . . . . . . . 106 GLN CB . 53318 1 132 . 1 . 1 73 73 GLN N N 15 119.9867342 0.02292707644 . . . . . . . 106 GLN N . 53318 1 133 . 1 . 1 74 74 GLN H H 1 8.595681216 0.003604410096 . . . . . . . 107 GLN H . 53318 1 134 . 1 . 1 74 74 GLN C C 13 177.4208664 0 . . . . . . . 107 GLN C . 53318 1 135 . 1 . 1 74 74 GLN CA C 13 56.87913514 0.005254569371 . . . . . . . 107 GLN CA . 53318 1 136 . 1 . 1 74 74 GLN CB C 13 27.56324732 0 . . . . . . . 107 GLN CB . 53318 1 137 . 1 . 1 74 74 GLN N N 15 125.9279576 0.0209244222 . . . . . . . 107 GLN N . 53318 1 138 . 1 . 1 75 75 GLY H H 1 9.295327678 0.00371676357 . . . . . . . 108 GLY H . 53318 1 139 . 1 . 1 75 75 GLY C C 13 175.7132966 0 . . . . . . . 108 GLY C . 53318 1 140 . 1 . 1 75 75 GLY CA C 13 45.45793328 0.00746055858 . . . . . . . 108 GLY CA . 53318 1 141 . 1 . 1 75 75 GLY N N 15 114.7469114 0.03037472954 . . . . . . . 108 GLY N . 53318 1 142 . 1 . 1 76 76 LYS H H 1 7.21773787 0.002549875528 . . . . . . . 109 LYS H . 53318 1 143 . 1 . 1 76 76 LYS C C 13 176.1258699 0 . . . . . . . 109 LYS C . 53318 1 144 . 1 . 1 76 76 LYS CA C 13 53.30783378 0 . . . . . . . 109 LYS CA . 53318 1 145 . 1 . 1 76 76 LYS N N 15 119.5870265 0.0228096445 . . . . . . . 109 LYS N . 53318 1 146 . 1 . 1 77 77 GLU H H 1 8.998510623 0.003194210006 . . . . . . . 110 GLU H . 53318 1 147 . 1 . 1 77 77 GLU C C 13 178.5038721 0 . . . . . . . 110 GLU C . 53318 1 148 . 1 . 1 77 77 GLU CA C 13 61.56010989 0.009943378827 . . . . . . . 110 GLU CA . 53318 1 149 . 1 . 1 77 77 GLU CB C 13 28.24475651 0 . . . . . . . 110 GLU CB . 53318 1 150 . 1 . 1 77 77 GLU N N 15 120.5678038 0.01855687343 . . . . . . . 110 GLU N . 53318 1 151 . 1 . 1 80 80 ALA H H 1 8.97924478 0.004054341136 . . . . . . . 113 ALA H . 53318 1 152 . 1 . 1 80 80 ALA C C 13 178.6551648 0 . . . . . . . 113 ALA C . 53318 1 153 . 1 . 1 80 80 ALA CA C 13 55.25864309 0.01776000181 . . . . . . . 113 ALA CA . 53318 1 154 . 1 . 1 80 80 ALA CB C 13 17.24579354 0 . . . . . . . 113 ALA CB . 53318 1 155 . 1 . 1 80 80 ALA N N 15 122.6066528 0.01489788205 . . . . . . . 113 ALA N . 53318 1 156 . 1 . 1 81 81 ALA H H 1 8.28492824 0.004535515961 . . . . . . . 114 ALA H . 53318 1 157 . 1 . 1 81 81 ALA C C 13 178.8066334 0 . . . . . . . 114 ALA C . 53318 1 158 . 1 . 1 81 81 ALA CA C 13 53.23153116 0 . . . . . . . 114 ALA CA . 53318 1 159 . 1 . 1 81 81 ALA CB C 13 18.34509663 0 . . . . . . . 114 ALA CB . 53318 1 160 . 1 . 1 81 81 ALA N N 15 118.8994761 0.03204860915 . . . . . . . 114 ALA N . 53318 1 161 . 1 . 1 82 82 SER H H 1 7.981081579 0.00541278509 . . . . . . . 115 SER H . 53318 1 162 . 1 . 1 82 82 SER C C 13 174.9776941 0 . . . . . . . 115 SER C . 53318 1 163 . 1 . 1 82 82 SER CA C 13 59.02265384 0 . . . . . . . 115 SER CA . 53318 1 164 . 1 . 1 82 82 SER CB C 13 63.09148752 0 . . . . . . . 115 SER CB . 53318 1 165 . 1 . 1 82 82 SER N N 15 112.3118543 0.06471223763 . . . . . . . 115 SER N . 53318 1 166 . 1 . 1 98 98 LEU H H 1 7.50808269 0.004380398558 . . . . . . . 131 LEU H . 53318 1 167 . 1 . 1 98 98 LEU C C 13 178.546637 0 . . . . . . . 131 LEU C . 53318 1 168 . 1 . 1 98 98 LEU CA C 13 57.87339958 0.04958665665 . . . . . . . 131 LEU CA . 53318 1 169 . 1 . 1 98 98 LEU CB C 13 41.15287266 0 . . . . . . . 131 LEU CB . 53318 1 170 . 1 . 1 98 98 LEU N N 15 117.076662 0.03585626143 . . . . . . . 131 LEU N . 53318 1 171 . 1 . 1 99 99 GLY H H 1 7.240421813 0.002295573948 . . . . . . . 132 GLY H . 53318 1 172 . 1 . 1 99 99 GLY CA C 13 46.50706592 0.0145664886 . . . . . . . 132 GLY CA . 53318 1 173 . 1 . 1 99 99 GLY N N 15 105.2996086 0.06241822573 . . . . . . . 132 GLY N . 53318 1 174 . 1 . 1 100 100 ILE H H 1 7.215645688 0.003827268665 . . . . . . . 133 ILE H . 53318 1 175 . 1 . 1 100 100 ILE C C 13 180.415877 0 . . . . . . . 133 ILE C . 53318 1 176 . 1 . 1 100 100 ILE CA C 13 64.42330972 0.08341463441 . . . . . . . 133 ILE CA . 53318 1 177 . 1 . 1 100 100 ILE CB C 13 36.78399037 0 . . . . . . . 133 ILE CB . 53318 1 178 . 1 . 1 100 100 ILE N N 15 123.7716081 0.03689770362 . . . . . . . 133 ILE N . 53318 1 179 . 1 . 1 101 101 TYR H H 1 8.984617763 0.004548655998 . . . . . . . 134 TYR H . 53318 1 180 . 1 . 1 101 101 TYR C C 13 177.4937234 0 . . . . . . . 134 TYR C . 53318 1 181 . 1 . 1 101 101 TYR CA C 13 56.29448445 0 . . . . . . . 134 TYR CA . 53318 1 182 . 1 . 1 101 101 TYR N N 15 121.7160997 0.0242097884 . . . . . . . 134 TYR N . 53318 1 183 . 1 . 1 102 102 GLN H H 1 8.186052918 0.004457741038 . . . . . . . 135 GLN H . 53318 1 184 . 1 . 1 102 102 GLN C C 13 177.6457316 0 . . . . . . . 135 GLN C . 53318 1 185 . 1 . 1 102 102 GLN CA C 13 58.49860648 0 . . . . . . . 135 GLN CA . 53318 1 186 . 1 . 1 102 102 GLN CB C 13 26.87245083 0 . . . . . . . 135 GLN CB . 53318 1 187 . 1 . 1 102 102 GLN N N 15 118.9433259 0.02544556821 . . . . . . . 135 GLN N . 53318 1 188 . 1 . 1 103 103 ARG H H 1 6.974269019 0.002940069959 . . . . . . . 136 ARG H . 53318 1 189 . 1 . 1 103 103 ARG C C 13 177.2436449 0 . . . . . . . 136 ARG C . 53318 1 190 . 1 . 1 103 103 ARG CA C 13 56.36667993 0.03565793703 . . . . . . . 136 ARG CA . 53318 1 191 . 1 . 1 103 103 ARG CB C 13 30.19287789 0 . . . . . . . 136 ARG CB . 53318 1 192 . 1 . 1 103 103 ARG N N 15 112.7833256 0.03886350089 . . . . . . . 136 ARG N . 53318 1 193 . 1 . 1 125 125 VAL H H 1 8.132558706 0.001774032855 . . . . . . . 158 VAL H . 53318 1 194 . 1 . 1 125 125 VAL C C 13 176.9870634 1.3056211 . . . . . . . 158 VAL C . 53318 1 195 . 1 . 1 125 125 VAL CA C 13 61.84549324 0 . . . . . . . 158 VAL CA . 53318 1 196 . 1 . 1 125 125 VAL CB C 13 31.776383 0 . . . . . . . 158 VAL CB . 53318 1 197 . 1 . 1 125 125 VAL N N 15 113.225995 0.06516942971 . . . . . . . 158 VAL N . 53318 1 198 . 1 . 1 126 126 ALA H H 1 8.080464851 0.004978357172 . . . . . . . 159 ALA H . 53318 1 199 . 1 . 1 126 126 ALA C C 13 177.8905894 0.0002482339321 . . . . . . . 159 ALA C . 53318 1 200 . 1 . 1 126 126 ALA CA C 13 52.07269392 0 . . . . . . . 159 ALA CA . 53318 1 201 . 1 . 1 126 126 ALA CB C 13 18.33906478 0 . . . . . . . 159 ALA CB . 53318 1 202 . 1 . 1 126 126 ALA N N 15 127.1278657 0.02207185375 . . . . . . . 159 ALA N . 53318 1 203 . 1 . 1 127 127 SER H H 1 7.839798655 0.001682389858 . . . . . . . 160 SER H . 53318 1 204 . 1 . 1 127 127 SER C C 13 174.308689 0 . . . . . . . 160 SER C . 53318 1 205 . 1 . 1 127 127 SER CA C 13 61.3422113 0.02174396335 . . . . . . . 160 SER CA . 53318 1 206 . 1 . 1 127 127 SER CB C 13 69.24194977 0 . . . . . . . 160 SER CB . 53318 1 207 . 1 . 1 127 127 SER N N 15 113.0836727 0.03858617652 . . . . . . . 160 SER N . 53318 1 208 . 1 . 1 128 128 PHE H H 1 8.326073146 0.001292128764 . . . . . . . 161 PHE H . 53318 1 209 . 1 . 1 128 128 PHE C C 13 175.0993645 0 . . . . . . . 161 PHE C . 53318 1 210 . 1 . 1 128 128 PHE CA C 13 52.87147259 0 . . . . . . . 161 PHE CA . 53318 1 211 . 1 . 1 128 128 PHE CB C 13 38.32827594 0 . . . . . . . 161 PHE CB . 53318 1 212 . 1 . 1 128 128 PHE N N 15 121.9100437 0.01148433128 . . . . . . . 161 PHE N . 53318 1 213 . 1 . 1 131 131 GLY H H 1 8.040617115 0.005199318377 . . . . . . . 164 GLY H . 53318 1 214 . 1 . 1 131 131 GLY C C 13 174.0120358 0 . . . . . . . 164 GLY C . 53318 1 215 . 1 . 1 131 131 GLY CA C 13 44.78499541 0 . . . . . . . 164 GLY CA . 53318 1 216 . 1 . 1 131 131 GLY N N 15 109.1717813 0.07571225912 . . . . . . . 164 GLY N . 53318 1 217 . 1 . 1 132 132 VAL H H 1 7.760341838 0.003978436707 . . . . . . . 165 VAL H . 53318 1 218 . 1 . 1 132 132 VAL C C 13 176.4557984 0 . . . . . . . 165 VAL C . 53318 1 219 . 1 . 1 132 132 VAL CA C 13 61.98558306 0.07321504683 . . . . . . . 165 VAL CA . 53318 1 220 . 1 . 1 132 132 VAL CB C 13 31.74218892 0 . . . . . . . 165 VAL CB . 53318 1 221 . 1 . 1 132 132 VAL N N 15 119.9639244 0.02082337586 . . . . . . . 165 VAL N . 53318 1 222 . 1 . 1 133 133 VAL H H 1 8.056144884 0.005202314652 . . . . . . . 166 VAL H . 53318 1 223 . 1 . 1 133 133 VAL C C 13 176.5891252 0 . . . . . . . 166 VAL C . 53318 1 224 . 1 . 1 133 133 VAL N N 15 123.334507 0.05605754902 . . . . . . . 166 VAL N . 53318 1 225 . 1 . 1 134 134 GLY H H 1 8.251054066 0.006441562061 . . . . . . . 167 GLY H . 53318 1 226 . 1 . 1 134 134 GLY C C 13 174.0443118 0 . . . . . . . 167 GLY C . 53318 1 227 . 1 . 1 134 134 GLY CA C 13 44.65614581 0.03929928497 . . . . . . . 167 GLY CA . 53318 1 228 . 1 . 1 134 134 GLY N N 15 112.6239614 0.05471126655 . . . . . . . 167 GLY N . 53318 1 229 . 1 . 1 135 135 SER H H 1 8.035726228 0.00393846609 . . . . . . . 168 SER H . 53318 1 230 . 1 . 1 135 135 SER C C 13 174.3437111 0 . . . . . . . 168 SER C . 53318 1 231 . 1 . 1 135 135 SER CA C 13 57.77821121 0.0690741747 . . . . . . . 168 SER CA . 53318 1 232 . 1 . 1 135 135 SER CB C 13 63.59573341 0 . . . . . . . 168 SER CB . 53318 1 233 . 1 . 1 135 135 SER N N 15 116.082092 0.03561315021 . . . . . . . 168 SER N . 53318 1 234 . 1 . 1 136 136 LYS H H 1 8.247409169 0.006354664724 . . . . . . . 169 LYS H . 53318 1 235 . 1 . 1 136 136 LYS C C 13 176.2489826 0 . . . . . . . 169 LYS C . 53318 1 236 . 1 . 1 136 136 LYS CA C 13 55.85791507 0.01046900838 . . . . . . . 169 LYS CA . 53318 1 237 . 1 . 1 136 136 LYS CB C 13 31.91556312 0 . . . . . . . 169 LYS CB . 53318 1 238 . 1 . 1 136 136 LYS N N 15 123.7812439 0.01841709894 . . . . . . . 169 LYS N . 53318 1 239 . 1 . 1 137 137 ALA H H 1 8.203240516 0.001608134323 . . . . . . . 170 ALA H . 53318 1 240 . 1 . 1 137 137 ALA C C 13 177.9846251 0 . . . . . . . 170 ALA C . 53318 1 241 . 1 . 1 137 137 ALA CA C 13 52.11289082 0.001709661445 . . . . . . . 170 ALA CA . 53318 1 242 . 1 . 1 137 137 ALA CB C 13 18.25950486 0 . . . . . . . 170 ALA CB . 53318 1 243 . 1 . 1 137 137 ALA N N 15 125.4701327 0.01769269248 . . . . . . . 170 ALA N . 53318 1 244 . 1 . 1 138 138 GLU H H 1 8.228077496 0.001240822736 . . . . . . . 171 GLU H . 53318 1 245 . 1 . 1 138 138 GLU C C 13 176.7447636 0 . . . . . . . 171 GLU C . 53318 1 246 . 1 . 1 138 138 GLU CA C 13 56.33281292 0.03260200143 . . . . . . . 171 GLU CA . 53318 1 247 . 1 . 1 138 138 GLU CB C 13 29.17844029 0 . . . . . . . 171 GLU CB . 53318 1 248 . 1 . 1 138 138 GLU N N 15 120.4406766 0.02320963228 . . . . . . . 171 GLU N . 53318 1 249 . 1 . 1 139 139 SER H H 1 8.107120968 0.002514235165 . . . . . . . 172 SER H . 53318 1 250 . 1 . 1 139 139 SER C C 13 174.4529066 0 . . . . . . . 172 SER C . 53318 1 251 . 1 . 1 139 139 SER CA C 13 58.12550941 0.01325239395 . . . . . . . 172 SER CA . 53318 1 252 . 1 . 1 139 139 SER CB C 13 63.47379295 0 . . . . . . . 172 SER CB . 53318 1 253 . 1 . 1 139 139 SER N N 15 116.2085548 0.02772718828 . . . . . . . 172 SER N . 53318 1 254 . 1 . 1 140 140 ASP H H 1 8.182865107 0.00183315645 . . . . . . . 173 ASP H . 53318 1 255 . 1 . 1 140 140 ASP C C 13 175.9401829 0 . . . . . . . 173 ASP C . 53318 1 256 . 1 . 1 140 140 ASP CA C 13 54.06896761 0.02109083203 . . . . . . . 173 ASP CA . 53318 1 257 . 1 . 1 140 140 ASP CB C 13 40.29990929 0 . . . . . . . 173 ASP CB . 53318 1 258 . 1 . 1 140 140 ASP N N 15 122.7702932 0.008970610409 . . . . . . . 173 ASP N . 53318 1 259 . 1 . 1 141 141 ALA H H 1 7.918494147 0.002976528272 . . . . . . . 174 ALA H . 53318 1 260 . 1 . 1 141 141 ALA C C 13 177.8142426 0 . . . . . . . 174 ALA C . 53318 1 261 . 1 . 1 141 141 ALA CA C 13 52.1742279 0.01850212586 . . . . . . . 174 ALA CA . 53318 1 262 . 1 . 1 141 141 ALA CB C 13 18.26563225 0 . . . . . . . 174 ALA CB . 53318 1 263 . 1 . 1 141 141 ALA N N 15 124.0701135 0.01385101061 . . . . . . . 174 ALA N . 53318 1 264 . 1 . 1 142 142 VAL H H 1 7.885586506 0.003005974439 . . . . . . . 175 VAL H . 53318 1 265 . 1 . 1 142 142 VAL C C 13 176.0219293 0 . . . . . . . 175 VAL C . 53318 1 266 . 1 . 1 142 142 VAL CA C 13 61.81764583 0.01832809119 . . . . . . . 175 VAL CA . 53318 1 267 . 1 . 1 142 142 VAL CB C 13 31.72568086 0 . . . . . . . 175 VAL CB . 53318 1 268 . 1 . 1 142 142 VAL N N 15 119.7968784 0.01964090284 . . . . . . . 175 VAL N . 53318 1 269 . 1 . 1 143 143 ALA H H 1 8.117231374 0.002771585344 . . . . . . . 176 ALA H . 53318 1 270 . 1 . 1 143 143 ALA C C 13 177.691496 0 . . . . . . . 176 ALA C . 53318 1 271 . 1 . 1 143 143 ALA CA C 13 52.01548629 0.02142949948 . . . . . . . 176 ALA CA . 53318 1 272 . 1 . 1 143 143 ALA CB C 13 18.38783358 0 . . . . . . . 176 ALA CB . 53318 1 273 . 1 . 1 143 143 ALA N N 15 127.7564574 0.02584246317 . . . . . . . 176 ALA N . 53318 1 274 . 1 . 1 144 144 GLU H H 1 8.172215102 0.003492201359 . . . . . . . 177 GLU H . 53318 1 275 . 1 . 1 144 144 GLU C C 13 176.1572033 0 . . . . . . . 177 GLU C . 53318 1 276 . 1 . 1 144 144 GLU CA C 13 55.8951856 0.008593950976 . . . . . . . 177 GLU CA . 53318 1 277 . 1 . 1 144 144 GLU CB C 13 29.37620719 0 . . . . . . . 177 GLU CB . 53318 1 278 . 1 . 1 144 144 GLU N N 15 120.6305321 0.01518815393 . . . . . . . 177 GLU N . 53318 1 279 . 1 . 1 145 145 ALA H H 1 8.118709082 0.002812186814 . . . . . . . 178 ALA H . 53318 1 280 . 1 . 1 145 145 ALA C C 13 177.2256992 0 . . . . . . . 178 ALA C . 53318 1 281 . 1 . 1 145 145 ALA CA C 13 51.9888989 0.01859874891 . . . . . . . 178 ALA CA . 53318 1 282 . 1 . 1 145 145 ALA CB C 13 18.41157513 0 . . . . . . . 178 ALA CB . 53318 1 283 . 1 . 1 145 145 ALA N N 15 125.2716168 0.01491550643 . . . . . . . 178 ALA N . 53318 1 284 . 1 . 1 146 146 ASN H H 1 8.226444728 0.00163556648 . . . . . . . 179 ASN H . 53318 1 285 . 1 . 1 146 146 ASN C C 13 174.7337951 0 . . . . . . . 179 ASN C . 53318 1 286 . 1 . 1 146 146 ASN CA C 13 52.59983761 0.07803585645 . . . . . . . 179 ASN CA . 53318 1 287 . 1 . 1 146 146 ASN CB C 13 38.65632079 0 . . . . . . . 179 ASN CB . 53318 1 288 . 1 . 1 146 146 ASN N N 15 118.4389686 0.01952519593 . . . . . . . 179 ASN N . 53318 1 289 . 1 . 1 147 147 ASP H H 1 8.185779802 0.00290165335 . . . . . . . 180 ASP H . 53318 1 290 . 1 . 1 147 147 ASP C C 13 176.0257492 0 . . . . . . . 180 ASP C . 53318 1 291 . 1 . 1 147 147 ASP CA C 13 53.91175079 0.004695913978 . . . . . . . 180 ASP CA . 53318 1 292 . 1 . 1 147 147 ASP CB C 13 40.43061717 0 . . . . . . . 180 ASP CB . 53318 1 293 . 1 . 1 147 147 ASP N N 15 121.2682968 0.01825099669 . . . . . . . 180 ASP N . 53318 1 294 . 1 . 1 148 148 ILE H H 1 7.865912094 0.00289521742 . . . . . . . 181 ILE H . 53318 1 295 . 1 . 1 148 148 ILE C C 13 175.9691512 0 . . . . . . . 181 ILE C . 53318 1 296 . 1 . 1 148 148 ILE CA C 13 60.73498623 0.03066167618 . . . . . . . 181 ILE CA . 53318 1 297 . 1 . 1 148 148 ILE CB C 13 37.8844034 0 . . . . . . . 181 ILE CB . 53318 1 298 . 1 . 1 148 148 ILE N N 15 120.4154409 0.01975177423 . . . . . . . 181 ILE N . 53318 1 299 . 1 . 1 149 149 ASP H H 1 8.16703163 0.0028069752 . . . . . . . 182 ASP H . 53318 1 300 . 1 . 1 149 149 ASP C C 13 175.8185238 0 . . . . . . . 182 ASP C . 53318 1 301 . 1 . 1 149 149 ASP CA C 13 54.05347351 0.0319288627 . . . . . . . 182 ASP CA . 53318 1 302 . 1 . 1 149 149 ASP CB C 13 40.64161555 0 . . . . . . . 182 ASP CB . 53318 1 303 . 1 . 1 149 149 ASP N N 15 124.0887621 0.020831855 . . . . . . . 182 ASP N . 53318 1 304 . 1 . 1 150 150 ASP H H 1 8.059309421 0.0007765758122 . . . . . . . 183 ASP H . 53318 1 305 . 1 . 1 150 150 ASP C C 13 175.8310554 0 . . . . . . . 183 ASP C . 53318 1 306 . 1 . 1 150 150 ASP CA C 13 53.83968276 0.02221589434 . . . . . . . 183 ASP CA . 53318 1 307 . 1 . 1 150 150 ASP CB C 13 40.4963906 0 . . . . . . . 183 ASP CB . 53318 1 308 . 1 . 1 150 150 ASP N N 15 120.9392399 0.01311292031 . . . . . . . 183 ASP N . 53318 1 309 . 1 . 1 151 151 LEU H H 1 7.969204947 0.00132339943 . . . . . . . 184 LEU H . 53318 1 310 . 1 . 1 151 151 LEU C C 13 176.591067 0 . . . . . . . 184 LEU C . 53318 1 311 . 1 . 1 151 151 LEU CA C 13 54.65967861 0.06335721583 . . . . . . . 184 LEU CA . 53318 1 312 . 1 . 1 151 151 LEU CB C 13 41.17236093 0 . . . . . . . 184 LEU CB . 53318 1 313 . 1 . 1 151 151 LEU N N 15 122.5182072 0.0148830522 . . . . . . . 184 LEU N . 53318 1 314 . 1 . 1 152 152 GLU H H 1 7.742862488 0.002924745168 . . . . . . . 185 GLU H . 53318 1 315 . 1 . 1 152 152 GLU C C 13 181.0830124 0 . . . . . . . 185 GLU C . 53318 1 316 . 1 . 1 152 152 GLU CA C 13 57.52737368 0.009359602359 . . . . . . . 185 GLU CA . 53318 1 317 . 1 . 1 152 152 GLU CB C 13 30.15189785 0 . . . . . . . 185 GLU CB . 53318 1 318 . 1 . 1 152 152 GLU N N 15 126.5136504 0.02228854192 . . . . . . . 185 GLU N . 53318 1 stop_ save_