data_52473 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52473 _Entry.Title ; NMR backbone chemical shifts of the SARS-CoV-2 Nucleocapsid N-terminal domain P80R mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-05-19 _Entry.Accession_date 2024-05-19 _Entry.Last_release_date 2024-05-20 _Entry.Original_release_date 2024-05-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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 'NMR backbone chemical shifts of the SARS-CoV-2 Nucleocapsid N-terminal domain P80R mutant' _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 Karthikeyan Dhamotharan . . . 0000-0003-0226-7350 52473 2 Sophie Korn . M. . 0000-0003-3798-3277 52473 3 Anna Wacker . . . 0000-0001-5892-5661 52473 4 Matthias Becker . . . . 52473 5 Harald Schwalbe . . . 0000-0001-5693-7909 52473 6 Andreas Schlundt . . . 0000-0003-2254-7560 52473 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52473 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 378 52473 '15N chemical shifts' 126 52473 '1H chemical shifts' 126 52473 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 . . 2024-11-11 . original BMRB . 52473 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52469 'SARS-CoV-2 Nucleocapsid N-terminal domain Q58I mutant' 52473 BMRB 52470 'SARS-CoV-2 Nucleocapsid N-terminal domain Y109A mutant' 52473 BMRB 52471 'SARS-CoV-2 Nucleocapsid N-terminal domain D63G mutant' 52473 BMRB 52472 'SARS-CoV-2 Nucleocapsid N-terminal domain P67S mutant' 52473 BMRB 52474 'SARS-CoV-2 Nucleocapsid N-terminal domain S105I mutant' 52473 PDB 9F7A 'Crystal structure of the SARS-CoV-2 N NTD P80R mutant' 52473 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52473 _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 ; Conserved residues in the SARS-CoV-2 nucleocapsid N-terminal domain coordinate structural stability and steer RNA recognition ; _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 Karthikeyan Dhamotharan . . . . 52473 1 2 Anna Wacker . . . . 52473 1 3 Matthias Becker . . . . 52473 1 4 Sebastian Gunther . . . . 52473 1 5 Harald Schwalbe . . . . 52473 1 6 Sophie Korn . M. . . 52473 1 7 Andreas Schlundt . . . . 52473 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52473 _Assembly.ID 1 _Assembly.Name 'NTD P80R' _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 'NTD P80R' 1 $entity_1 . . yes native no no . . . 52473 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52473 _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 ; GGLPNNTASWFTALTQHGKE DLKFPRGQGVPINTNSSRDD QIGYYRRATRRIRGGDGKMK DLSPRWYFYYLGTGPEAGLP YGANKDGIIWVATEGALNTP KDHIGTRNPANNAAIVLQLP QGTTLPKGFYAEGSRGGS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Gly43 - Ser180' _Entity.Polymer_author_seq_details 'The first G (43) is a cloning artefact. The natural sequence starts from the second G (44).' _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 138 _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 UNP P0DTC9 . . . . . . . . . . . . . . . . 52473 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Processing of the SARS-CoV-2 RNA genome' 52473 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 43 GLY . 52473 1 2 44 GLY . 52473 1 3 45 LEU . 52473 1 4 46 PRO . 52473 1 5 47 ASN . 52473 1 6 48 ASN . 52473 1 7 49 THR . 52473 1 8 50 ALA . 52473 1 9 51 SER . 52473 1 10 52 TRP . 52473 1 11 53 PHE . 52473 1 12 54 THR . 52473 1 13 55 ALA . 52473 1 14 56 LEU . 52473 1 15 57 THR . 52473 1 16 58 GLN . 52473 1 17 59 HIS . 52473 1 18 60 GLY . 52473 1 19 61 LYS . 52473 1 20 62 GLU . 52473 1 21 63 ASP . 52473 1 22 64 LEU . 52473 1 23 65 LYS . 52473 1 24 66 PHE . 52473 1 25 67 PRO . 52473 1 26 68 ARG . 52473 1 27 69 GLY . 52473 1 28 70 GLN . 52473 1 29 71 GLY . 52473 1 30 72 VAL . 52473 1 31 73 PRO . 52473 1 32 74 ILE . 52473 1 33 75 ASN . 52473 1 34 76 THR . 52473 1 35 77 ASN . 52473 1 36 78 SER . 52473 1 37 79 SER . 52473 1 38 80 ARG . 52473 1 39 81 ASP . 52473 1 40 82 ASP . 52473 1 41 83 GLN . 52473 1 42 84 ILE . 52473 1 43 85 GLY . 52473 1 44 86 TYR . 52473 1 45 87 TYR . 52473 1 46 88 ARG . 52473 1 47 89 ARG . 52473 1 48 90 ALA . 52473 1 49 91 THR . 52473 1 50 92 ARG . 52473 1 51 93 ARG . 52473 1 52 94 ILE . 52473 1 53 95 ARG . 52473 1 54 96 GLY . 52473 1 55 97 GLY . 52473 1 56 98 ASP . 52473 1 57 99 GLY . 52473 1 58 100 LYS . 52473 1 59 101 MET . 52473 1 60 102 LYS . 52473 1 61 103 ASP . 52473 1 62 104 LEU . 52473 1 63 105 SER . 52473 1 64 106 PRO . 52473 1 65 107 ARG . 52473 1 66 108 TRP . 52473 1 67 109 TYR . 52473 1 68 110 PHE . 52473 1 69 111 TYR . 52473 1 70 112 TYR . 52473 1 71 113 LEU . 52473 1 72 114 GLY . 52473 1 73 115 THR . 52473 1 74 116 GLY . 52473 1 75 117 PRO . 52473 1 76 118 GLU . 52473 1 77 119 ALA . 52473 1 78 120 GLY . 52473 1 79 121 LEU . 52473 1 80 122 PRO . 52473 1 81 123 TYR . 52473 1 82 124 GLY . 52473 1 83 125 ALA . 52473 1 84 126 ASN . 52473 1 85 127 LYS . 52473 1 86 128 ASP . 52473 1 87 129 GLY . 52473 1 88 130 ILE . 52473 1 89 131 ILE . 52473 1 90 132 TRP . 52473 1 91 133 VAL . 52473 1 92 134 ALA . 52473 1 93 135 THR . 52473 1 94 136 GLU . 52473 1 95 137 GLY . 52473 1 96 138 ALA . 52473 1 97 139 LEU . 52473 1 98 140 ASN . 52473 1 99 141 THR . 52473 1 100 142 PRO . 52473 1 101 143 LYS . 52473 1 102 144 ASP . 52473 1 103 145 HIS . 52473 1 104 146 ILE . 52473 1 105 147 GLY . 52473 1 106 148 THR . 52473 1 107 149 ARG . 52473 1 108 150 ASN . 52473 1 109 151 PRO . 52473 1 110 152 ALA . 52473 1 111 153 ASN . 52473 1 112 154 ASN . 52473 1 113 155 ALA . 52473 1 114 156 ALA . 52473 1 115 157 ILE . 52473 1 116 158 VAL . 52473 1 117 159 LEU . 52473 1 118 160 GLN . 52473 1 119 161 LEU . 52473 1 120 162 PRO . 52473 1 121 163 GLN . 52473 1 122 164 GLY . 52473 1 123 165 THR . 52473 1 124 166 THR . 52473 1 125 167 LEU . 52473 1 126 168 PRO . 52473 1 127 169 LYS . 52473 1 128 170 GLY . 52473 1 129 171 PHE . 52473 1 130 172 TYR . 52473 1 131 173 ALA . 52473 1 132 174 GLU . 52473 1 133 175 GLY . 52473 1 134 176 SER . 52473 1 135 177 ARG . 52473 1 136 178 GLY . 52473 1 137 179 GLY . 52473 1 138 180 SER . 52473 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 52473 1 . GLY 2 2 52473 1 . LEU 3 3 52473 1 . PRO 4 4 52473 1 . ASN 5 5 52473 1 . ASN 6 6 52473 1 . THR 7 7 52473 1 . ALA 8 8 52473 1 . SER 9 9 52473 1 . TRP 10 10 52473 1 . PHE 11 11 52473 1 . THR 12 12 52473 1 . ALA 13 13 52473 1 . LEU 14 14 52473 1 . THR 15 15 52473 1 . GLN 16 16 52473 1 . HIS 17 17 52473 1 . GLY 18 18 52473 1 . LYS 19 19 52473 1 . GLU 20 20 52473 1 . ASP 21 21 52473 1 . LEU 22 22 52473 1 . LYS 23 23 52473 1 . PHE 24 24 52473 1 . PRO 25 25 52473 1 . ARG 26 26 52473 1 . GLY 27 27 52473 1 . GLN 28 28 52473 1 . GLY 29 29 52473 1 . VAL 30 30 52473 1 . PRO 31 31 52473 1 . ILE 32 32 52473 1 . ASN 33 33 52473 1 . THR 34 34 52473 1 . ASN 35 35 52473 1 . SER 36 36 52473 1 . SER 37 37 52473 1 . ARG 38 38 52473 1 . ASP 39 39 52473 1 . ASP 40 40 52473 1 . GLN 41 41 52473 1 . ILE 42 42 52473 1 . GLY 43 43 52473 1 . TYR 44 44 52473 1 . TYR 45 45 52473 1 . ARG 46 46 52473 1 . ARG 47 47 52473 1 . ALA 48 48 52473 1 . THR 49 49 52473 1 . ARG 50 50 52473 1 . ARG 51 51 52473 1 . ILE 52 52 52473 1 . ARG 53 53 52473 1 . GLY 54 54 52473 1 . GLY 55 55 52473 1 . ASP 56 56 52473 1 . GLY 57 57 52473 1 . LYS 58 58 52473 1 . MET 59 59 52473 1 . LYS 60 60 52473 1 . ASP 61 61 52473 1 . LEU 62 62 52473 1 . SER 63 63 52473 1 . PRO 64 64 52473 1 . ARG 65 65 52473 1 . TRP 66 66 52473 1 . TYR 67 67 52473 1 . PHE 68 68 52473 1 . TYR 69 69 52473 1 . TYR 70 70 52473 1 . LEU 71 71 52473 1 . GLY 72 72 52473 1 . THR 73 73 52473 1 . GLY 74 74 52473 1 . PRO 75 75 52473 1 . GLU 76 76 52473 1 . ALA 77 77 52473 1 . GLY 78 78 52473 1 . LEU 79 79 52473 1 . PRO 80 80 52473 1 . TYR 81 81 52473 1 . GLY 82 82 52473 1 . ALA 83 83 52473 1 . ASN 84 84 52473 1 . LYS 85 85 52473 1 . ASP 86 86 52473 1 . GLY 87 87 52473 1 . ILE 88 88 52473 1 . ILE 89 89 52473 1 . TRP 90 90 52473 1 . VAL 91 91 52473 1 . ALA 92 92 52473 1 . THR 93 93 52473 1 . GLU 94 94 52473 1 . GLY 95 95 52473 1 . ALA 96 96 52473 1 . LEU 97 97 52473 1 . ASN 98 98 52473 1 . THR 99 99 52473 1 . PRO 100 100 52473 1 . LYS 101 101 52473 1 . ASP 102 102 52473 1 . HIS 103 103 52473 1 . ILE 104 104 52473 1 . GLY 105 105 52473 1 . THR 106 106 52473 1 . ARG 107 107 52473 1 . ASN 108 108 52473 1 . PRO 109 109 52473 1 . ALA 110 110 52473 1 . ASN 111 111 52473 1 . ASN 112 112 52473 1 . ALA 113 113 52473 1 . ALA 114 114 52473 1 . ILE 115 115 52473 1 . VAL 116 116 52473 1 . LEU 117 117 52473 1 . GLN 118 118 52473 1 . LEU 119 119 52473 1 . PRO 120 120 52473 1 . GLN 121 121 52473 1 . GLY 122 122 52473 1 . THR 123 123 52473 1 . THR 124 124 52473 1 . LEU 125 125 52473 1 . PRO 126 126 52473 1 . LYS 127 127 52473 1 . GLY 128 128 52473 1 . PHE 129 129 52473 1 . TYR 130 130 52473 1 . ALA 131 131 52473 1 . GLU 132 132 52473 1 . GLY 133 133 52473 1 . SER 134 134 52473 1 . ARG 135 135 52473 1 . GLY 136 136 52473 1 . GLY 137 137 52473 1 . SER 138 138 52473 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 52473 _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 . 2697049 organism . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . 'N NTD P80R' 52473 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 52473 _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 . . . plasmid . . pET-Sumo . . . 52473 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52473 _Sample.ID 1 _Sample.Name sample1 _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 'NTD P80R' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 750 . . uM 15 . . . 52473 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 52473 1 3 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52473 1 4 'sodium azide' 'natural abundance' . . . . . . .02 . . % . . . . 52473 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 52473 _Sample_condition_list.ID 1 _Sample_condition_list.Name condition1 _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' 0.15 . M 52473 1 pH 6.5 . pH 52473 1 pressure 1 . atm 52473 1 temperature 298 0.2 K 52473 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52473 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52473 1 processing . 52473 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52473 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version '2.5, 3.1' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52473 2 'data analysis' . 52473 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 52473 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 599 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52473 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 52473 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52473 1 2 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52473 1 3 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52473 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 52473 _Computing_platform.ID 1 _Computing_platform.Name SBgrid _Computing_platform.Reference_ID . _Computing_platform.Site local _Computing_platform.Site_reference_ID . _Computing_platform.Details . 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 52473 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'reference list 1' _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 na indirect 0.2514495 . . . . . 52473 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 'separate tube (no insert) similar to the experimental sample tube' . . . . 52473 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.1013291 . . . . . 52473 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 52473 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'shift list 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52473 1 2 '3D HNCACB' . . . 52473 1 3 '3D HNCO' . . . 52473 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 . . 52473 1 2 $software_2 . . 52473 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 GLY C C 13 176.358 0.000 . 1 . . . . . 44 GLY C . 52473 1 2 . 1 . 1 2 2 GLY CA C 13 48.091 0.000 . 1 . . . . . 44 GLY CA . 52473 1 3 . 1 . 1 3 3 LEU H H 1 8.316 0.000 . 1 . . . . . 45 LEU H . 52473 1 4 . 1 . 1 3 3 LEU CA C 13 55.731 0.000 . 1 . . . . . 45 LEU CA . 52473 1 5 . 1 . 1 3 3 LEU CB C 13 44.408 0.000 . 1 . . . . . 45 LEU CB . 52473 1 6 . 1 . 1 3 3 LEU N N 15 123.061 0.006 . 1 . . . . . 45 LEU N . 52473 1 7 . 1 . 1 4 4 PRO C C 13 179.312 0.000 . 1 . . . . . 46 PRO C . 52473 1 8 . 1 . 1 4 4 PRO CA C 13 66.068 0.000 . 1 . . . . . 46 PRO CA . 52473 1 9 . 1 . 1 4 4 PRO CB C 13 34.754 0.000 . 1 . . . . . 46 PRO CB . 52473 1 10 . 1 . 1 5 5 ASN H H 1 8.459 0.001 . 1 . . . . . 47 ASN H . 52473 1 11 . 1 . 1 5 5 ASN C C 13 177.697 0.000 . 1 . . . . . 47 ASN C . 52473 1 12 . 1 . 1 5 5 ASN CA C 13 55.692 0.049 . 1 . . . . . 47 ASN CA . 52473 1 13 . 1 . 1 5 5 ASN CB C 13 41.548 0.002 . 1 . . . . . 47 ASN CB . 52473 1 14 . 1 . 1 5 5 ASN N N 15 118.337 0.003 . 1 . . . . . 47 ASN N . 52473 1 15 . 1 . 1 6 6 ASN H H 1 8.309 0.001 . 1 . . . . . 48 ASN H . 52473 1 16 . 1 . 1 6 6 ASN C C 13 177.742 0.000 . 1 . . . . . 48 ASN C . 52473 1 17 . 1 . 1 6 6 ASN CA C 13 55.690 0.050 . 1 . . . . . 48 ASN CA . 52473 1 18 . 1 . 1 6 6 ASN CB C 13 41.255 0.002 . 1 . . . . . 48 ASN CB . 52473 1 19 . 1 . 1 6 6 ASN N N 15 119.351 0.009 . 1 . . . . . 48 ASN N . 52473 1 20 . 1 . 1 7 7 THR H H 1 7.829 0.002 . 1 . . . . . 49 THR H . 52473 1 21 . 1 . 1 7 7 THR C C 13 176.476 0.000 . 1 . . . . . 49 THR C . 52473 1 22 . 1 . 1 7 7 THR CA C 13 63.576 0.000 . 1 . . . . . 49 THR CA . 52473 1 23 . 1 . 1 7 7 THR CB C 13 73.251 0.000 . 1 . . . . . 49 THR CB . 52473 1 24 . 1 . 1 7 7 THR N N 15 110.770 0.015 . 1 . . . . . 49 THR N . 52473 1 25 . 1 . 1 8 8 ALA H H 1 8.468 0.001 . 1 . . . . . 50 ALA H . 52473 1 26 . 1 . 1 8 8 ALA C C 13 178.966 0.000 . 1 . . . . . 50 ALA C . 52473 1 27 . 1 . 1 8 8 ALA CA C 13 54.142 0.003 . 1 . . . . . 50 ALA CA . 52473 1 28 . 1 . 1 8 8 ALA CB C 13 23.513 0.001 . 1 . . . . . 50 ALA CB . 52473 1 29 . 1 . 1 8 8 ALA N N 15 126.586 0.004 . 1 . . . . . 50 ALA N . 52473 1 30 . 1 . 1 9 9 SER H H 1 8.236 0.002 . 1 . . . . . 51 SER H . 52473 1 31 . 1 . 1 9 9 SER C C 13 179.292 0.000 . 1 . . . . . 51 SER C . 52473 1 32 . 1 . 1 9 9 SER CA C 13 60.501 0.031 . 1 . . . . . 51 SER CA . 52473 1 33 . 1 . 1 9 9 SER CB C 13 66.083 0.001 . 1 . . . . . 51 SER CB . 52473 1 34 . 1 . 1 9 9 SER N N 15 113.730 0.016 . 1 . . . . . 51 SER N . 52473 1 35 . 1 . 1 10 10 TRP H H 1 10.090 0.001 . 1 . . . . . 52 TRP H . 52473 1 36 . 1 . 1 10 10 TRP C C 13 176.640 0.000 . 1 . . . . . 52 TRP C . 52473 1 37 . 1 . 1 10 10 TRP CA C 13 64.038 0.024 . 1 . . . . . 52 TRP CA . 52473 1 38 . 1 . 1 10 10 TRP CB C 13 32.698 0.009 . 1 . . . . . 52 TRP CB . 52473 1 39 . 1 . 1 10 10 TRP N N 15 127.669 0.007 . 1 . . . . . 52 TRP N . 52473 1 40 . 1 . 1 11 11 PHE H H 1 8.200 0.001 . 1 . . . . . 53 PHE H . 52473 1 41 . 1 . 1 11 11 PHE C C 13 180.511 0.000 . 1 . . . . . 53 PHE C . 52473 1 42 . 1 . 1 11 11 PHE CA C 13 58.209 0.008 . 1 . . . . . 53 PHE CA . 52473 1 43 . 1 . 1 11 11 PHE CB C 13 46.481 0.017 . 1 . . . . . 53 PHE CB . 52473 1 44 . 1 . 1 11 11 PHE N N 15 113.743 0.011 . 1 . . . . . 53 PHE N . 52473 1 45 . 1 . 1 12 12 THR H H 1 8.167 0.002 . 1 . . . . . 54 THR H . 52473 1 46 . 1 . 1 12 12 THR C C 13 175.802 0.000 . 1 . . . . . 54 THR C . 52473 1 47 . 1 . 1 12 12 THR CA C 13 64.835 0.013 . 1 . . . . . 54 THR CA . 52473 1 48 . 1 . 1 12 12 THR CB C 13 72.951 0.012 . 1 . . . . . 54 THR CB . 52473 1 49 . 1 . 1 12 12 THR N N 15 111.778 0.016 . 1 . . . . . 54 THR N . 52473 1 50 . 1 . 1 13 13 ALA H H 1 8.270 0.001 . 1 . . . . . 55 ALA H . 52473 1 51 . 1 . 1 13 13 ALA C C 13 181.552 0.000 . 1 . . . . . 55 ALA C . 52473 1 52 . 1 . 1 13 13 ALA CA C 13 54.476 0.025 . 1 . . . . . 55 ALA CA . 52473 1 53 . 1 . 1 13 13 ALA CB C 13 23.053 0.011 . 1 . . . . . 55 ALA CB . 52473 1 54 . 1 . 1 13 13 ALA N N 15 118.424 0.015 . 1 . . . . . 55 ALA N . 52473 1 55 . 1 . 1 14 14 LEU H H 1 8.640 0.001 . 1 . . . . . 56 LEU H . 52473 1 56 . 1 . 1 14 14 LEU C C 13 179.471 0.000 . 1 . . . . . 56 LEU C . 52473 1 57 . 1 . 1 14 14 LEU CA C 13 56.567 0.001 . 1 . . . . . 56 LEU CA . 52473 1 58 . 1 . 1 14 14 LEU CB C 13 47.129 0.005 . 1 . . . . . 56 LEU CB . 52473 1 59 . 1 . 1 14 14 LEU N N 15 117.605 0.013 . 1 . . . . . 56 LEU N . 52473 1 60 . 1 . 1 15 15 THR H H 1 9.334 0.001 . 1 . . . . . 57 THR H . 52473 1 61 . 1 . 1 15 15 THR C C 13 175.142 0.000 . 1 . . . . . 57 THR C . 52473 1 62 . 1 . 1 15 15 THR CA C 13 65.368 0.015 . 1 . . . . . 57 THR CA . 52473 1 63 . 1 . 1 15 15 THR CB C 13 72.016 0.035 . 1 . . . . . 57 THR CB . 52473 1 64 . 1 . 1 15 15 THR N N 15 121.542 0.016 . 1 . . . . . 57 THR N . 52473 1 65 . 1 . 1 16 16 GLN H H 1 8.641 0.003 . 1 . . . . . 58 GLN H . 52473 1 66 . 1 . 1 16 16 GLN C C 13 176.682 0.000 . 1 . . . . . 58 GLN C . 52473 1 67 . 1 . 1 16 16 GLN CA C 13 56.917 0.029 . 1 . . . . . 58 GLN CA . 52473 1 68 . 1 . 1 16 16 GLN CB C 13 33.037 0.001 . 1 . . . . . 58 GLN CB . 52473 1 69 . 1 . 1 16 16 GLN N N 15 126.849 0.115 . 1 . . . . . 58 GLN N . 52473 1 70 . 1 . 1 17 17 HIS H H 1 8.341 0.003 . 1 . . . . . 59 HIS H . 52473 1 71 . 1 . 1 17 17 HIS C C 13 178.933 0.000 . 1 . . . . . 59 HIS C . 52473 1 72 . 1 . 1 17 17 HIS CA C 13 59.023 0.005 . 1 . . . . . 59 HIS CA . 52473 1 73 . 1 . 1 17 17 HIS CB C 13 33.524 0.044 . 1 . . . . . 59 HIS CB . 52473 1 74 . 1 . 1 17 17 HIS N N 15 124.254 0.003 . 1 . . . . . 59 HIS N . 52473 1 75 . 1 . 1 18 18 GLY H H 1 7.721 0.002 . 1 . . . . . 60 GLY H . 52473 1 76 . 1 . 1 18 18 GLY C C 13 176.772 0.000 . 1 . . . . . 60 GLY C . 52473 1 77 . 1 . 1 18 18 GLY CA C 13 47.016 0.000 . 1 . . . . . 60 GLY CA . 52473 1 78 . 1 . 1 18 18 GLY N N 15 108.285 0.015 . 1 . . . . . 60 GLY N . 52473 1 79 . 1 . 1 19 19 LYS H H 1 8.484 0.001 . 1 . . . . . 61 LYS H . 52473 1 80 . 1 . 1 19 19 LYS C C 13 179.789 0.000 . 1 . . . . . 61 LYS C . 52473 1 81 . 1 . 1 19 19 LYS CA C 13 59.087 0.000 . 1 . . . . . 61 LYS CA . 52473 1 82 . 1 . 1 19 19 LYS CB C 13 35.930 0.001 . 1 . . . . . 61 LYS CB . 52473 1 83 . 1 . 1 19 19 LYS N N 15 117.491 0.019 . 1 . . . . . 61 LYS N . 52473 1 84 . 1 . 1 20 20 GLU H H 1 7.980 0.001 . 1 . . . . . 62 GLU H . 52473 1 85 . 1 . 1 20 20 GLU C C 13 178.294 0.000 . 1 . . . . . 62 GLU C . 52473 1 86 . 1 . 1 20 20 GLU CA C 13 59.016 0.002 . 1 . . . . . 62 GLU CA . 52473 1 87 . 1 . 1 20 20 GLU CB C 13 33.488 0.000 . 1 . . . . . 62 GLU CB . 52473 1 88 . 1 . 1 20 20 GLU N N 15 120.456 0.011 . 1 . . . . . 62 GLU N . 52473 1 89 . 1 . 1 21 21 ASP H H 1 8.306 0.003 . 1 . . . . . 63 ASP H . 52473 1 90 . 1 . 1 21 21 ASP CA C 13 56.921 0.000 . 1 . . . . . 63 ASP CA . 52473 1 91 . 1 . 1 21 21 ASP N N 15 119.723 0.038 . 1 . . . . . 63 ASP N . 52473 1 92 . 1 . 1 22 22 LEU H H 1 5.605 0.000 . 1 . . . . . 64 LEU H . 52473 1 93 . 1 . 1 22 22 LEU C C 13 175.558 0.000 . 1 . . . . . 64 LEU C . 52473 1 94 . 1 . 1 22 22 LEU CA C 13 57.176 0.000 . 1 . . . . . 64 LEU CA . 52473 1 95 . 1 . 1 22 22 LEU CB C 13 42.016 0.000 . 1 . . . . . 64 LEU CB . 52473 1 96 . 1 . 1 22 22 LEU N N 15 120.866 0.000 . 1 . . . . . 64 LEU N . 52473 1 97 . 1 . 1 23 23 LYS H H 1 5.878 0.002 . 1 . . . . . 65 LYS H . 52473 1 98 . 1 . 1 23 23 LYS C C 13 176.297 0.000 . 1 . . . . . 65 LYS C . 52473 1 99 . 1 . 1 23 23 LYS CA C 13 58.106 0.014 . 1 . . . . . 65 LYS CA . 52473 1 100 . 1 . 1 23 23 LYS CB C 13 37.900 0.028 . 1 . . . . . 65 LYS CB . 52473 1 101 . 1 . 1 23 23 LYS N N 15 119.825 0.011 . 1 . . . . . 65 LYS N . 52473 1 102 . 1 . 1 24 24 PHE H H 1 8.160 0.001 . 1 . . . . . 66 PHE H . 52473 1 103 . 1 . 1 24 24 PHE CA C 13 58.679 0.000 . 1 . . . . . 66 PHE CA . 52473 1 104 . 1 . 1 24 24 PHE CB C 13 45.596 0.000 . 1 . . . . . 66 PHE CB . 52473 1 105 . 1 . 1 24 24 PHE N N 15 118.659 0.029 . 1 . . . . . 66 PHE N . 52473 1 106 . 1 . 1 25 25 PRO C C 13 177.989 0.000 . 1 . . . . . 67 PRO C . 52473 1 107 . 1 . 1 25 25 PRO CA C 13 64.814 0.000 . 1 . . . . . 67 PRO CA . 52473 1 108 . 1 . 1 25 25 PRO CB C 13 35.268 0.000 . 1 . . . . . 67 PRO CB . 52473 1 109 . 1 . 1 26 26 ARG H H 1 8.434 0.001 . 1 . . . . . 68 ARG H . 52473 1 110 . 1 . 1 26 26 ARG C C 13 180.284 0.000 . 1 . . . . . 68 ARG C . 52473 1 111 . 1 . 1 26 26 ARG CA C 13 61.054 0.009 . 1 . . . . . 68 ARG CA . 52473 1 112 . 1 . 1 26 26 ARG CB C 13 32.723 0.013 . 1 . . . . . 68 ARG CB . 52473 1 113 . 1 . 1 26 26 ARG N N 15 121.645 0.003 . 1 . . . . . 68 ARG N . 52473 1 114 . 1 . 1 27 27 GLY H H 1 8.955 0.002 . 1 . . . . . 69 GLY H . 52473 1 115 . 1 . 1 27 27 GLY C C 13 177.608 0.000 . 1 . . . . . 69 GLY C . 52473 1 116 . 1 . 1 27 27 GLY CA C 13 47.975 0.031 . 1 . . . . . 69 GLY CA . 52473 1 117 . 1 . 1 27 27 GLY N N 15 115.501 0.010 . 1 . . . . . 69 GLY N . 52473 1 118 . 1 . 1 28 28 GLN H H 1 8.185 0.002 . 1 . . . . . 70 GLN H . 52473 1 119 . 1 . 1 28 28 GLN C C 13 178.542 0.000 . 1 . . . . . 70 GLN C . 52473 1 120 . 1 . 1 28 28 GLN CA C 13 57.419 0.016 . 1 . . . . . 70 GLN CA . 52473 1 121 . 1 . 1 28 28 GLN CB C 13 34.416 0.016 . 1 . . . . . 70 GLN CB . 52473 1 122 . 1 . 1 28 28 GLN N N 15 119.650 0.014 . 1 . . . . . 70 GLN N . 52473 1 123 . 1 . 1 29 29 GLY H H 1 8.400 0.002 . 1 . . . . . 71 GLY H . 52473 1 124 . 1 . 1 29 29 GLY C C 13 175.123 0.000 . 1 . . . . . 71 GLY C . 52473 1 125 . 1 . 1 29 29 GLY CA C 13 46.095 0.008 . 1 . . . . . 71 GLY CA . 52473 1 126 . 1 . 1 29 29 GLY N N 15 102.523 0.034 . 1 . . . . . 71 GLY N . 52473 1 127 . 1 . 1 30 30 VAL H H 1 7.326 0.002 . 1 . . . . . 72 VAL H . 52473 1 128 . 1 . 1 30 30 VAL CA C 13 62.997 0.000 . 1 . . . . . 72 VAL CA . 52473 1 129 . 1 . 1 30 30 VAL CB C 13 33.930 0.000 . 1 . . . . . 72 VAL CB . 52473 1 130 . 1 . 1 30 30 VAL N N 15 122.541 0.013 . 1 . . . . . 72 VAL N . 52473 1 131 . 1 . 1 31 31 PRO C C 13 177.947 0.000 . 1 . . . . . 73 PRO C . 52473 1 132 . 1 . 1 31 31 PRO CA C 13 65.654 0.000 . 1 . . . . . 73 PRO CA . 52473 1 133 . 1 . 1 31 31 PRO CB C 13 35.099 0.000 . 1 . . . . . 73 PRO CB . 52473 1 134 . 1 . 1 32 32 ILE H H 1 7.944 0.003 . 1 . . . . . 74 ILE H . 52473 1 135 . 1 . 1 32 32 ILE C C 13 179.481 0.000 . 1 . . . . . 74 ILE C . 52473 1 136 . 1 . 1 32 32 ILE CA C 13 64.835 0.001 . 1 . . . . . 74 ILE CA . 52473 1 137 . 1 . 1 32 32 ILE CB C 13 41.226 0.004 . 1 . . . . . 74 ILE CB . 52473 1 138 . 1 . 1 32 32 ILE N N 15 118.969 0.008 . 1 . . . . . 74 ILE N . 52473 1 139 . 1 . 1 33 33 ASN H H 1 8.887 0.001 . 1 . . . . . 75 ASN H . 52473 1 140 . 1 . 1 33 33 ASN C C 13 179.568 0.000 . 1 . . . . . 75 ASN C . 52473 1 141 . 1 . 1 33 33 ASN CA C 13 54.071 0.008 . 1 . . . . . 75 ASN CA . 52473 1 142 . 1 . 1 33 33 ASN CB C 13 42.169 0.029 . 1 . . . . . 75 ASN CB . 52473 1 143 . 1 . 1 33 33 ASN N N 15 124.186 0.003 . 1 . . . . . 75 ASN N . 52473 1 144 . 1 . 1 34 34 THR H H 1 9.236 0.001 . 1 . . . . . 76 THR H . 52473 1 145 . 1 . 1 34 34 THR C C 13 177.508 0.000 . 1 . . . . . 76 THR C . 52473 1 146 . 1 . 1 34 34 THR CA C 13 67.482 0.026 . 1 . . . . . 76 THR CA . 52473 1 147 . 1 . 1 34 34 THR CB C 13 71.151 0.014 . 1 . . . . . 76 THR CB . 52473 1 148 . 1 . 1 34 34 THR N N 15 120.592 0.010 . 1 . . . . . 76 THR N . 52473 1 149 . 1 . 1 35 35 ASN H H 1 7.722 0.001 . 1 . . . . . 77 ASN H . 52473 1 150 . 1 . 1 35 35 ASN C C 13 176.218 0.000 . 1 . . . . . 77 ASN C . 52473 1 151 . 1 . 1 35 35 ASN CA C 13 55.563 0.026 . 1 . . . . . 77 ASN CA . 52473 1 152 . 1 . 1 35 35 ASN CB C 13 40.895 0.044 . 1 . . . . . 77 ASN CB . 52473 1 153 . 1 . 1 35 35 ASN N N 15 118.606 0.034 . 1 . . . . . 77 ASN N . 52473 1 154 . 1 . 1 36 36 SER H H 1 7.701 0.019 . 1 . . . . . 78 SER H . 52473 1 155 . 1 . 1 36 36 SER C C 13 175.380 0.000 . 1 . . . . . 78 SER C . 52473 1 156 . 1 . 1 36 36 SER CA C 13 59.961 0.002 . 1 . . . . . 78 SER CA . 52473 1 157 . 1 . 1 36 36 SER CB C 13 69.313 0.030 . 1 . . . . . 78 SER CB . 52473 1 158 . 1 . 1 36 36 SER N N 15 113.716 0.071 . 1 . . . . . 78 SER N . 52473 1 159 . 1 . 1 37 37 SER H H 1 9.565 0.001 . 1 . . . . . 79 SER H . 52473 1 160 . 1 . 1 37 37 SER C C 13 179.141 0.000 . 1 . . . . . 79 SER C . 52473 1 161 . 1 . 1 37 37 SER CA C 13 59.467 0.010 . 1 . . . . . 79 SER CA . 52473 1 162 . 1 . 1 37 37 SER CB C 13 68.948 0.057 . 1 . . . . . 79 SER CB . 52473 1 163 . 1 . 1 37 37 SER N N 15 118.652 0.038 . 1 . . . . . 79 SER N . 52473 1 164 . 1 . 1 38 38 ARG H H 1 8.915 0.003 . 1 . . . . . 80 ARG H . 52473 1 165 . 1 . 1 38 38 ARG C C 13 180.719 0.000 . 1 . . . . . 80 ARG C . 52473 1 166 . 1 . 1 38 38 ARG CA C 13 62.938 0.022 . 1 . . . . . 80 ARG CA . 52473 1 167 . 1 . 1 38 38 ARG CB C 13 32.598 0.012 . 1 . . . . . 80 ARG CB . 52473 1 168 . 1 . 1 38 38 ARG N N 15 124.531 0.028 . 1 . . . . . 80 ARG N . 52473 1 169 . 1 . 1 39 39 ASP H H 1 8.007 0.001 . 1 . . . . . 81 ASP H . 52473 1 170 . 1 . 1 39 39 ASP C C 13 180.087 0.000 . 1 . . . . . 81 ASP C . 52473 1 171 . 1 . 1 39 39 ASP CA C 13 59.557 0.010 . 1 . . . . . 81 ASP CA . 52473 1 172 . 1 . 1 39 39 ASP CB C 13 44.082 0.013 . 1 . . . . . 81 ASP CB . 52473 1 173 . 1 . 1 39 39 ASP N N 15 115.585 0.012 . 1 . . . . . 81 ASP N . 52473 1 174 . 1 . 1 40 40 ASP H H 1 7.650 0.002 . 1 . . . . . 82 ASP H . 52473 1 175 . 1 . 1 40 40 ASP C C 13 179.513 0.000 . 1 . . . . . 82 ASP C . 52473 1 176 . 1 . 1 40 40 ASP CA C 13 58.253 0.014 . 1 . . . . . 82 ASP CA . 52473 1 177 . 1 . 1 40 40 ASP CB C 13 46.097 0.019 . 1 . . . . . 82 ASP CB . 52473 1 178 . 1 . 1 40 40 ASP N N 15 114.041 0.005 . 1 . . . . . 82 ASP N . 52473 1 179 . 1 . 1 41 41 GLN H H 1 7.105 0.003 . 1 . . . . . 83 GLN H . 52473 1 180 . 1 . 1 41 41 GLN C C 13 174.877 0.000 . 1 . . . . . 83 GLN C . 52473 1 181 . 1 . 1 41 41 GLN CA C 13 58.814 0.001 . 1 . . . . . 83 GLN CA . 52473 1 182 . 1 . 1 41 41 GLN CB C 13 28.365 0.006 . 1 . . . . . 83 GLN CB . 52473 1 183 . 1 . 1 41 41 GLN N N 15 115.345 0.024 . 1 . . . . . 83 GLN N . 52473 1 184 . 1 . 1 42 42 ILE H H 1 9.171 0.001 . 1 . . . . . 84 ILE H . 52473 1 185 . 1 . 1 42 42 ILE C C 13 177.383 0.000 . 1 . . . . . 84 ILE C . 52473 1 186 . 1 . 1 42 42 ILE CA C 13 62.749 0.001 . 1 . . . . . 84 ILE CA . 52473 1 187 . 1 . 1 42 42 ILE CB C 13 42.010 0.003 . 1 . . . . . 84 ILE CB . 52473 1 188 . 1 . 1 42 42 ILE N N 15 123.338 0.019 . 1 . . . . . 84 ILE N . 52473 1 189 . 1 . 1 43 43 GLY H H 1 9.659 0.001 . 1 . . . . . 85 GLY H . 52473 1 190 . 1 . 1 43 43 GLY C C 13 179.935 0.000 . 1 . . . . . 85 GLY C . 52473 1 191 . 1 . 1 43 43 GLY CA C 13 50.090 0.010 . 1 . . . . . 85 GLY CA . 52473 1 192 . 1 . 1 43 43 GLY N N 15 113.329 0.009 . 1 . . . . . 85 GLY N . 52473 1 193 . 1 . 1 44 44 TYR H H 1 8.443 0.004 . 1 . . . . . 86 TYR H . 52473 1 194 . 1 . 1 44 44 TYR C C 13 176.372 0.000 . 1 . . . . . 86 TYR C . 52473 1 195 . 1 . 1 44 44 TYR CA C 13 56.629 0.013 . 1 . . . . . 86 TYR CA . 52473 1 196 . 1 . 1 44 44 TYR CB C 13 42.552 0.001 . 1 . . . . . 86 TYR CB . 52473 1 197 . 1 . 1 44 44 TYR N N 15 116.919 0.006 . 1 . . . . . 86 TYR N . 52473 1 198 . 1 . 1 45 45 TYR H H 1 9.164 0.001 . 1 . . . . . 87 TYR H . 52473 1 199 . 1 . 1 45 45 TYR C C 13 178.587 0.000 . 1 . . . . . 87 TYR C . 52473 1 200 . 1 . 1 45 45 TYR CA C 13 59.547 0.028 . 1 . . . . . 87 TYR CA . 52473 1 201 . 1 . 1 45 45 TYR CB C 13 45.352 0.009 . 1 . . . . . 87 TYR CB . 52473 1 202 . 1 . 1 45 45 TYR N N 15 115.524 0.022 . 1 . . . . . 87 TYR N . 52473 1 203 . 1 . 1 46 46 ARG H H 1 9.747 0.001 . 1 . . . . . 88 ARG H . 52473 1 204 . 1 . 1 46 46 ARG C C 13 178.684 0.000 . 1 . . . . . 88 ARG C . 52473 1 205 . 1 . 1 46 46 ARG CA C 13 55.899 0.015 . 1 . . . . . 88 ARG CA . 52473 1 206 . 1 . 1 46 46 ARG CB C 13 37.427 0.031 . 1 . . . . . 88 ARG CB . 52473 1 207 . 1 . 1 46 46 ARG N N 15 121.648 0.012 . 1 . . . . . 88 ARG N . 52473 1 208 . 1 . 1 47 47 ARG H H 1 8.757 0.003 . 1 . . . . . 89 ARG H . 52473 1 209 . 1 . 1 47 47 ARG C C 13 177.489 0.000 . 1 . . . . . 89 ARG C . 52473 1 210 . 1 . 1 47 47 ARG CA C 13 59.126 0.004 . 1 . . . . . 89 ARG CA . 52473 1 211 . 1 . 1 47 47 ARG CB C 13 32.435 0.036 . 1 . . . . . 89 ARG CB . 52473 1 212 . 1 . 1 47 47 ARG N N 15 132.299 0.018 . 1 . . . . . 89 ARG N . 52473 1 213 . 1 . 1 48 48 ALA H H 1 9.521 0.003 . 1 . . . . . 90 ALA H . 52473 1 214 . 1 . 1 48 48 ALA C C 13 179.840 0.000 . 1 . . . . . 90 ALA C . 52473 1 215 . 1 . 1 48 48 ALA CA C 13 54.241 0.001 . 1 . . . . . 90 ALA CA . 52473 1 216 . 1 . 1 48 48 ALA CB C 13 23.689 0.009 . 1 . . . . . 90 ALA CB . 52473 1 217 . 1 . 1 48 48 ALA N N 15 131.713 0.026 . 1 . . . . . 90 ALA N . 52473 1 218 . 1 . 1 49 49 THR H H 1 8.394 0.003 . 1 . . . . . 91 THR H . 52473 1 219 . 1 . 1 49 49 THR C C 13 176.936 0.000 . 1 . . . . . 91 THR C . 52473 1 220 . 1 . 1 49 49 THR CA C 13 64.254 0.018 . 1 . . . . . 91 THR CA . 52473 1 221 . 1 . 1 49 49 THR CB C 13 72.919 0.001 . 1 . . . . . 91 THR CB . 52473 1 222 . 1 . 1 49 49 THR N N 15 116.353 0.005 . 1 . . . . . 91 THR N . 52473 1 223 . 1 . 1 50 50 ARG H H 1 8.764 0.002 . 1 . . . . . 92 ARG H . 52473 1 224 . 1 . 1 50 50 ARG C C 13 177.087 0.000 . 1 . . . . . 92 ARG C . 52473 1 225 . 1 . 1 50 50 ARG CA C 13 58.584 0.039 . 1 . . . . . 92 ARG CA . 52473 1 226 . 1 . 1 50 50 ARG CB C 13 35.588 0.006 . 1 . . . . . 92 ARG CB . 52473 1 227 . 1 . 1 50 50 ARG N N 15 124.045 0.006 . 1 . . . . . 92 ARG N . 52473 1 228 . 1 . 1 51 51 ARG H H 1 8.411 0.001 . 1 . . . . . 93 ARG H . 52473 1 229 . 1 . 1 51 51 ARG C C 13 178.319 0.000 . 1 . . . . . 93 ARG C . 52473 1 230 . 1 . 1 51 51 ARG CA C 13 57.875 0.003 . 1 . . . . . 93 ARG CA . 52473 1 231 . 1 . 1 51 51 ARG CB C 13 35.291 0.005 . 1 . . . . . 93 ARG CB . 52473 1 232 . 1 . 1 51 51 ARG N N 15 123.131 0.022 . 1 . . . . . 93 ARG N . 52473 1 233 . 1 . 1 52 52 ILE H H 1 8.631 0.002 . 1 . . . . . 94 ILE H . 52473 1 234 . 1 . 1 52 52 ILE C C 13 177.081 0.000 . 1 . . . . . 94 ILE C . 52473 1 235 . 1 . 1 52 52 ILE CA C 13 62.480 0.008 . 1 . . . . . 94 ILE CA . 52473 1 236 . 1 . 1 52 52 ILE CB C 13 44.235 0.013 . 1 . . . . . 94 ILE CB . 52473 1 237 . 1 . 1 52 52 ILE N N 15 120.594 0.007 . 1 . . . . . 94 ILE N . 52473 1 238 . 1 . 1 53 53 ARG H H 1 8.516 0.002 . 1 . . . . . 95 ARG H . 52473 1 239 . 1 . 1 53 53 ARG C C 13 179.640 0.000 . 1 . . . . . 95 ARG C . 52473 1 240 . 1 . 1 53 53 ARG CA C 13 59.112 0.004 . 1 . . . . . 95 ARG CA . 52473 1 241 . 1 . 1 53 53 ARG CB C 13 33.530 0.006 . 1 . . . . . 95 ARG CB . 52473 1 242 . 1 . 1 53 53 ARG N N 15 125.079 0.005 . 1 . . . . . 95 ARG N . 52473 1 243 . 1 . 1 54 54 GLY H H 1 8.683 0.001 . 1 . . . . . 96 GLY H . 52473 1 244 . 1 . 1 54 54 GLY C C 13 178.135 0.000 . 1 . . . . . 96 GLY C . 52473 1 245 . 1 . 1 54 54 GLY CA C 13 47.284 0.010 . 1 . . . . . 96 GLY CA . 52473 1 246 . 1 . 1 54 54 GLY N N 15 112.980 0.003 . 1 . . . . . 96 GLY N . 52473 1 247 . 1 . 1 55 55 GLY H H 1 8.705 0.007 . 1 . . . . . 97 GLY H . 52473 1 248 . 1 . 1 55 55 GLY C C 13 176.909 0.000 . 1 . . . . . 97 GLY C . 52473 1 249 . 1 . 1 55 55 GLY CA C 13 49.209 0.001 . 1 . . . . . 97 GLY CA . 52473 1 250 . 1 . 1 55 55 GLY N N 15 109.181 0.036 . 1 . . . . . 97 GLY N . 52473 1 251 . 1 . 1 56 56 ASP H H 1 8.134 0.003 . 1 . . . . . 98 ASP H . 52473 1 252 . 1 . 1 56 56 ASP C C 13 179.724 0.000 . 1 . . . . . 98 ASP C . 52473 1 253 . 1 . 1 56 56 ASP CA C 13 55.814 0.007 . 1 . . . . . 98 ASP CA . 52473 1 254 . 1 . 1 56 56 ASP CB C 13 43.136 0.015 . 1 . . . . . 98 ASP CB . 52473 1 255 . 1 . 1 56 56 ASP N N 15 118.245 0.038 . 1 . . . . . 98 ASP N . 52473 1 256 . 1 . 1 57 57 GLY H H 1 8.191 0.001 . 1 . . . . . 99 GLY H . 52473 1 257 . 1 . 1 57 57 GLY C C 13 176.799 0.000 . 1 . . . . . 99 GLY C . 52473 1 258 . 1 . 1 57 57 GLY CA C 13 48.071 0.018 . 1 . . . . . 99 GLY CA . 52473 1 259 . 1 . 1 57 57 GLY N N 15 108.112 0.032 . 1 . . . . . 99 GLY N . 52473 1 260 . 1 . 1 58 58 LYS H H 1 7.928 0.001 . 1 . . . . . 100 LYS H . 52473 1 261 . 1 . 1 58 58 LYS C C 13 179.678 0.000 . 1 . . . . . 100 LYS C . 52473 1 262 . 1 . 1 58 58 LYS CA C 13 58.390 0.024 . 1 . . . . . 100 LYS CA . 52473 1 263 . 1 . 1 58 58 LYS CB C 13 35.697 0.027 . 1 . . . . . 100 LYS CB . 52473 1 264 . 1 . 1 58 58 LYS N N 15 120.701 0.025 . 1 . . . . . 100 LYS N . 52473 1 265 . 1 . 1 59 59 MET H H 1 8.619 0.001 . 1 . . . . . 101 MET H . 52473 1 266 . 1 . 1 59 59 MET C C 13 179.013 0.000 . 1 . . . . . 101 MET C . 52473 1 267 . 1 . 1 59 59 MET CA C 13 57.446 0.009 . 1 . . . . . 101 MET CA . 52473 1 268 . 1 . 1 59 59 MET CB C 13 34.535 0.002 . 1 . . . . . 101 MET CB . 52473 1 269 . 1 . 1 59 59 MET N N 15 121.461 0.008 . 1 . . . . . 101 MET N . 52473 1 270 . 1 . 1 60 60 LYS H H 1 8.933 0.001 . 1 . . . . . 102 LYS H . 52473 1 271 . 1 . 1 60 60 LYS C C 13 177.757 0.000 . 1 . . . . . 102 LYS C . 52473 1 272 . 1 . 1 60 60 LYS CA C 13 57.768 0.010 . 1 . . . . . 102 LYS CA . 52473 1 273 . 1 . 1 60 60 LYS CB C 13 37.253 0.011 . 1 . . . . . 102 LYS CB . 52473 1 274 . 1 . 1 60 60 LYS N N 15 123.071 0.007 . 1 . . . . . 102 LYS N . 52473 1 275 . 1 . 1 61 61 ASP H H 1 8.414 0.003 . 1 . . . . . 103 ASP H . 52473 1 276 . 1 . 1 61 61 ASP C C 13 179.005 0.000 . 1 . . . . . 103 ASP C . 52473 1 277 . 1 . 1 61 61 ASP CA C 13 57.190 0.005 . 1 . . . . . 103 ASP CA . 52473 1 278 . 1 . 1 61 61 ASP CB C 13 44.384 0.003 . 1 . . . . . 103 ASP CB . 52473 1 279 . 1 . 1 61 61 ASP N N 15 122.126 0.006 . 1 . . . . . 103 ASP N . 52473 1 280 . 1 . 1 62 62 LEU H H 1 8.358 0.002 . 1 . . . . . 104 LEU H . 52473 1 281 . 1 . 1 62 62 LEU C C 13 179.860 0.000 . 1 . . . . . 104 LEU C . 52473 1 282 . 1 . 1 62 62 LEU CA C 13 56.491 0.003 . 1 . . . . . 104 LEU CA . 52473 1 283 . 1 . 1 62 62 LEU CB C 13 45.505 0.007 . 1 . . . . . 104 LEU CB . 52473 1 284 . 1 . 1 62 62 LEU N N 15 123.179 0.028 . 1 . . . . . 104 LEU N . 52473 1 285 . 1 . 1 63 63 SER H H 1 8.309 0.002 . 1 . . . . . 105 SER H . 52473 1 286 . 1 . 1 63 63 SER CA C 13 60.686 0.000 . 1 . . . . . 105 SER CA . 52473 1 287 . 1 . 1 63 63 SER CB C 13 65.381 0.000 . 1 . . . . . 105 SER CB . 52473 1 288 . 1 . 1 63 63 SER N N 15 117.996 0.006 . 1 . . . . . 105 SER N . 52473 1 289 . 1 . 1 64 64 PRO C C 13 177.591 0.000 . 1 . . . . . 106 PRO C . 52473 1 290 . 1 . 1 64 64 PRO CA C 13 66.241 0.000 . 1 . . . . . 106 PRO CA . 52473 1 291 . 1 . 1 64 64 PRO CB C 13 35.241 0.000 . 1 . . . . . 106 PRO CB . 52473 1 292 . 1 . 1 65 65 ARG H H 1 8.164 0.001 . 1 . . . . . 107 ARG H . 52473 1 293 . 1 . 1 65 65 ARG C C 13 176.916 0.000 . 1 . . . . . 107 ARG C . 52473 1 294 . 1 . 1 65 65 ARG CA C 13 57.430 0.002 . 1 . . . . . 107 ARG CA . 52473 1 295 . 1 . 1 65 65 ARG CB C 13 37.814 0.017 . 1 . . . . . 107 ARG CB . 52473 1 296 . 1 . 1 65 65 ARG N N 15 120.271 0.003 . 1 . . . . . 107 ARG N . 52473 1 297 . 1 . 1 66 66 TRP H H 1 9.383 0.001 . 1 . . . . . 108 TRP H . 52473 1 298 . 1 . 1 66 66 TRP C C 13 177.806 0.000 . 1 . . . . . 108 TRP C . 52473 1 299 . 1 . 1 66 66 TRP CA C 13 58.531 0.007 . 1 . . . . . 108 TRP CA . 52473 1 300 . 1 . 1 66 66 TRP CB C 13 33.915 0.001 . 1 . . . . . 108 TRP CB . 52473 1 301 . 1 . 1 66 66 TRP N N 15 121.364 0.012 . 1 . . . . . 108 TRP N . 52473 1 302 . 1 . 1 67 67 TYR H H 1 8.593 0.001 . 1 . . . . . 109 TYR H . 52473 1 303 . 1 . 1 67 67 TYR C C 13 177.994 0.000 . 1 . . . . . 109 TYR C . 52473 1 304 . 1 . 1 67 67 TYR CA C 13 58.867 0.003 . 1 . . . . . 109 TYR CA . 52473 1 305 . 1 . 1 67 67 TYR CB C 13 45.936 0.027 . 1 . . . . . 109 TYR CB . 52473 1 306 . 1 . 1 67 67 TYR N N 15 119.655 0.027 . 1 . . . . . 109 TYR N . 52473 1 307 . 1 . 1 68 68 PHE H H 1 9.491 0.001 . 1 . . . . . 110 PHE H . 52473 1 308 . 1 . 1 68 68 PHE C C 13 177.810 0.000 . 1 . . . . . 110 PHE C . 52473 1 309 . 1 . 1 68 68 PHE CA C 13 59.523 0.004 . 1 . . . . . 110 PHE CA . 52473 1 310 . 1 . 1 68 68 PHE CB C 13 42.525 0.000 . 1 . . . . . 110 PHE CB . 52473 1 311 . 1 . 1 68 68 PHE N N 15 121.429 0.008 . 1 . . . . . 110 PHE N . 52473 1 312 . 1 . 1 69 69 TYR H H 1 8.302 0.001 . 1 . . . . . 111 TYR H . 52473 1 313 . 1 . 1 69 69 TYR C C 13 174.511 0.000 . 1 . . . . . 111 TYR C . 52473 1 314 . 1 . 1 69 69 TYR CA C 13 59.698 0.001 . 1 . . . . . 111 TYR CA . 52473 1 315 . 1 . 1 69 69 TYR CB C 13 43.449 0.006 . 1 . . . . . 111 TYR CB . 52473 1 316 . 1 . 1 69 69 TYR N N 15 128.381 0.008 . 1 . . . . . 111 TYR N . 52473 1 317 . 1 . 1 70 70 TYR H H 1 6.873 0.002 . 1 . . . . . 112 TYR H . 52473 1 318 . 1 . 1 70 70 TYR C C 13 179.394 0.000 . 1 . . . . . 112 TYR C . 52473 1 319 . 1 . 1 70 70 TYR CA C 13 62.865 0.005 . 1 . . . . . 112 TYR CA . 52473 1 320 . 1 . 1 70 70 TYR CB C 13 42.276 0.005 . 1 . . . . . 112 TYR CB . 52473 1 321 . 1 . 1 70 70 TYR N N 15 116.267 0.009 . 1 . . . . . 112 TYR N . 52473 1 322 . 1 . 1 71 71 LEU H H 1 9.177 0.002 . 1 . . . . . 113 LEU H . 52473 1 323 . 1 . 1 71 71 LEU C C 13 178.966 0.000 . 1 . . . . . 113 LEU C . 52473 1 324 . 1 . 1 71 71 LEU CA C 13 59.621 0.015 . 1 . . . . . 113 LEU CA . 52473 1 325 . 1 . 1 71 71 LEU CB C 13 47.911 0.009 . 1 . . . . . 113 LEU CB . 52473 1 326 . 1 . 1 71 71 LEU N N 15 124.739 0.007 . 1 . . . . . 113 LEU N . 52473 1 327 . 1 . 1 72 72 GLY H H 1 9.909 0.001 . 1 . . . . . 114 GLY H . 52473 1 328 . 1 . 1 72 72 GLY C C 13 176.269 0.000 . 1 . . . . . 114 GLY C . 52473 1 329 . 1 . 1 72 72 GLY CA C 13 48.746 0.006 . 1 . . . . . 114 GLY CA . 52473 1 330 . 1 . 1 72 72 GLY N N 15 114.163 0.011 . 1 . . . . . 114 GLY N . 52473 1 331 . 1 . 1 73 73 THR H H 1 8.178 0.002 . 1 . . . . . 115 THR H . 52473 1 332 . 1 . 1 73 73 THR C C 13 177.238 0.000 . 1 . . . . . 115 THR C . 52473 1 333 . 1 . 1 73 73 THR CA C 13 62.099 0.009 . 1 . . . . . 115 THR CA . 52473 1 334 . 1 . 1 73 73 THR CB C 13 76.397 0.006 . 1 . . . . . 115 THR CB . 52473 1 335 . 1 . 1 73 73 THR N N 15 108.761 0.019 . 1 . . . . . 115 THR N . 52473 1 336 . 1 . 1 74 74 GLY H H 1 9.155 0.002 . 1 . . . . . 116 GLY H . 52473 1 337 . 1 . 1 74 74 GLY CA C 13 48.366 0.000 . 1 . . . . . 116 GLY CA . 52473 1 338 . 1 . 1 74 74 GLY N N 15 107.037 0.016 . 1 . . . . . 116 GLY N . 52473 1 339 . 1 . 1 75 75 PRO C C 13 180.022 0.000 . 1 . . . . . 117 PRO C . 52473 1 340 . 1 . 1 75 75 PRO CA C 13 67.310 0.000 . 1 . . . . . 117 PRO CA . 52473 1 341 . 1 . 1 75 75 PRO CB C 13 34.960 0.000 . 1 . . . . . 117 PRO CB . 52473 1 342 . 1 . 1 76 76 GLU H H 1 7.643 0.001 . 1 . . . . . 118 GLU H . 52473 1 343 . 1 . 1 76 76 GLU C C 13 179.696 0.000 . 1 . . . . . 118 GLU C . 52473 1 344 . 1 . 1 76 76 GLU CA C 13 55.411 0.018 . 1 . . . . . 118 GLU CA . 52473 1 345 . 1 . 1 76 76 GLU CB C 13 28.352 0.004 . 1 . . . . . 118 GLU CB . 52473 1 346 . 1 . 1 76 76 GLU N N 15 114.682 0.008 . 1 . . . . . 118 GLU N . 52473 1 347 . 1 . 1 77 77 ALA H H 1 7.008 0.003 . 1 . . . . . 119 ALA H . 52473 1 348 . 1 . 1 77 77 ALA C C 13 180.022 0.000 . 1 . . . . . 119 ALA C . 52473 1 349 . 1 . 1 77 77 ALA CA C 13 58.107 0.004 . 1 . . . . . 119 ALA CA . 52473 1 350 . 1 . 1 77 77 ALA CB C 13 21.495 0.014 . 1 . . . . . 119 ALA CB . 52473 1 351 . 1 . 1 77 77 ALA N N 15 122.990 0.010 . 1 . . . . . 119 ALA N . 52473 1 352 . 1 . 1 78 78 GLY H H 1 8.269 0.001 . 1 . . . . . 120 GLY H . 52473 1 353 . 1 . 1 78 78 GLY C C 13 177.422 0.000 . 1 . . . . . 120 GLY C . 52473 1 354 . 1 . 1 78 78 GLY CA C 13 47.589 0.019 . 1 . . . . . 120 GLY CA . 52473 1 355 . 1 . 1 78 78 GLY N N 15 101.076 0.003 . 1 . . . . . 120 GLY N . 52473 1 356 . 1 . 1 79 79 LEU H H 1 7.553 0.001 . 1 . . . . . 121 LEU H . 52473 1 357 . 1 . 1 79 79 LEU CA C 13 55.104 0.000 . 1 . . . . . 121 LEU CA . 52473 1 358 . 1 . 1 79 79 LEU CB C 13 45.132 0.000 . 1 . . . . . 121 LEU CB . 52473 1 359 . 1 . 1 79 79 LEU N N 15 122.945 0.012 . 1 . . . . . 121 LEU N . 52473 1 360 . 1 . 1 80 80 PRO C C 13 176.918 0.000 . 1 . . . . . 122 PRO C . 52473 1 361 . 1 . 1 80 80 PRO CA C 13 64.196 0.000 . 1 . . . . . 122 PRO CA . 52473 1 362 . 1 . 1 80 80 PRO CB C 13 34.704 0.000 . 1 . . . . . 122 PRO CB . 52473 1 363 . 1 . 1 81 81 TYR H H 1 8.512 0.002 . 1 . . . . . 123 TYR H . 52473 1 364 . 1 . 1 81 81 TYR C C 13 179.740 0.000 . 1 . . . . . 123 TYR C . 52473 1 365 . 1 . 1 81 81 TYR CA C 13 62.239 0.003 . 1 . . . . . 123 TYR CA . 52473 1 366 . 1 . 1 81 81 TYR CB C 13 40.563 0.022 . 1 . . . . . 123 TYR CB . 52473 1 367 . 1 . 1 81 81 TYR N N 15 118.883 0.038 . 1 . . . . . 123 TYR N . 52473 1 368 . 1 . 1 82 82 GLY H H 1 3.044 0.004 . 1 . . . . . 124 GLY H . 52473 1 369 . 1 . 1 82 82 GLY C C 13 176.571 0.000 . 1 . . . . . 124 GLY C . 52473 1 370 . 1 . 1 82 82 GLY CA C 13 47.460 0.011 . 1 . . . . . 124 GLY CA . 52473 1 371 . 1 . 1 82 82 GLY N N 15 112.253 0.016 . 1 . . . . . 124 GLY N . 52473 1 372 . 1 . 1 83 83 ALA H H 1 7.342 0.001 . 1 . . . . . 125 ALA H . 52473 1 373 . 1 . 1 83 83 ALA C C 13 180.589 0.000 . 1 . . . . . 125 ALA C . 52473 1 374 . 1 . 1 83 83 ALA CA C 13 55.700 0.070 . 1 . . . . . 125 ALA CA . 52473 1 375 . 1 . 1 83 83 ALA CB C 13 22.562 0.001 . 1 . . . . . 125 ALA CB . 52473 1 376 . 1 . 1 83 83 ALA N N 15 123.568 0.013 . 1 . . . . . 125 ALA N . 52473 1 377 . 1 . 1 84 84 ASN H H 1 8.787 0.002 . 1 . . . . . 126 ASN H . 52473 1 378 . 1 . 1 84 84 ASN C C 13 177.258 0.000 . 1 . . . . . 126 ASN C . 52473 1 379 . 1 . 1 84 84 ASN CA C 13 56.146 0.001 . 1 . . . . . 126 ASN CA . 52473 1 380 . 1 . 1 84 84 ASN CB C 13 41.988 0.023 . 1 . . . . . 126 ASN CB . 52473 1 381 . 1 . 1 84 84 ASN N N 15 121.761 0.009 . 1 . . . . . 126 ASN N . 52473 1 382 . 1 . 1 85 85 LYS H H 1 8.732 0.002 . 1 . . . . . 127 LYS H . 52473 1 383 . 1 . 1 85 85 LYS C C 13 176.850 0.000 . 1 . . . . . 127 LYS C . 52473 1 384 . 1 . 1 85 85 LYS CA C 13 59.406 0.001 . 1 . . . . . 127 LYS CA . 52473 1 385 . 1 . 1 85 85 LYS CB C 13 37.918 0.008 . 1 . . . . . 127 LYS CB . 52473 1 386 . 1 . 1 85 85 LYS N N 15 127.927 0.005 . 1 . . . . . 127 LYS N . 52473 1 387 . 1 . 1 86 86 ASP H H 1 8.586 0.001 . 1 . . . . . 128 ASP H . 52473 1 388 . 1 . 1 86 86 ASP C C 13 179.675 0.000 . 1 . . . . . 128 ASP C . 52473 1 389 . 1 . 1 86 86 ASP CA C 13 59.228 0.036 . 1 . . . . . 128 ASP CA . 52473 1 390 . 1 . 1 86 86 ASP CB C 13 44.083 0.008 . 1 . . . . . 128 ASP CB . 52473 1 391 . 1 . 1 86 86 ASP N N 15 126.117 0.010 . 1 . . . . . 128 ASP N . 52473 1 392 . 1 . 1 87 87 GLY H H 1 9.133 0.003 . 1 . . . . . 129 GLY H . 52473 1 393 . 1 . 1 87 87 GLY C C 13 174.344 0.000 . 1 . . . . . 129 GLY C . 52473 1 394 . 1 . 1 87 87 GLY CA C 13 48.334 0.008 . 1 . . . . . 129 GLY CA . 52473 1 395 . 1 . 1 87 87 GLY N N 15 113.282 0.008 . 1 . . . . . 129 GLY N . 52473 1 396 . 1 . 1 88 88 ILE H H 1 7.795 0.000 . 1 . . . . . 130 ILE H . 52473 1 397 . 1 . 1 88 88 ILE C C 13 179.478 0.000 . 1 . . . . . 130 ILE C . 52473 1 398 . 1 . 1 88 88 ILE CA C 13 60.666 0.034 . 1 . . . . . 130 ILE CA . 52473 1 399 . 1 . 1 88 88 ILE CB C 13 40.631 0.026 . 1 . . . . . 130 ILE CB . 52473 1 400 . 1 . 1 88 88 ILE N N 15 118.573 0.000 . 1 . . . . . 130 ILE N . 52473 1 401 . 1 . 1 89 89 ILE H H 1 8.892 0.002 . 1 . . . . . 131 ILE H . 52473 1 402 . 1 . 1 89 89 ILE C C 13 177.368 0.000 . 1 . . . . . 131 ILE C . 52473 1 403 . 1 . 1 89 89 ILE CA C 13 61.053 0.000 . 1 . . . . . 131 ILE CA . 52473 1 404 . 1 . 1 89 89 ILE CB C 13 44.117 0.016 . 1 . . . . . 131 ILE CB . 52473 1 405 . 1 . 1 89 89 ILE N N 15 123.687 0.075 . 1 . . . . . 131 ILE N . 52473 1 406 . 1 . 1 90 90 TRP H H 1 8.661 0.002 . 1 . . . . . 132 TRP H . 52473 1 407 . 1 . 1 90 90 TRP C C 13 179.363 0.000 . 1 . . . . . 132 TRP C . 52473 1 408 . 1 . 1 90 90 TRP CA C 13 59.775 0.008 . 1 . . . . . 132 TRP CA . 52473 1 409 . 1 . 1 90 90 TRP CB C 13 33.528 0.008 . 1 . . . . . 132 TRP CB . 52473 1 410 . 1 . 1 90 90 TRP N N 15 125.086 0.020 . 1 . . . . . 132 TRP N . 52473 1 411 . 1 . 1 91 91 VAL H H 1 9.493 0.002 . 1 . . . . . 133 VAL H . 52473 1 412 . 1 . 1 91 91 VAL C C 13 176.693 0.000 . 1 . . . . . 133 VAL C . 52473 1 413 . 1 . 1 91 91 VAL CA C 13 62.251 0.001 . 1 . . . . . 133 VAL CA . 52473 1 414 . 1 . 1 91 91 VAL CB C 13 38.998 0.003 . 1 . . . . . 133 VAL CB . 52473 1 415 . 1 . 1 91 91 VAL N N 15 115.920 0.012 . 1 . . . . . 133 VAL N . 52473 1 416 . 1 . 1 92 92 ALA H H 1 8.643 0.002 . 1 . . . . . 134 ALA H . 52473 1 417 . 1 . 1 92 92 ALA C C 13 179.402 0.000 . 1 . . . . . 134 ALA C . 52473 1 418 . 1 . 1 92 92 ALA CA C 13 55.490 0.018 . 1 . . . . . 134 ALA CA . 52473 1 419 . 1 . 1 92 92 ALA CB C 13 24.361 0.007 . 1 . . . . . 134 ALA CB . 52473 1 420 . 1 . 1 92 92 ALA N N 15 119.846 0.009 . 1 . . . . . 134 ALA N . 52473 1 421 . 1 . 1 93 93 THR H H 1 8.403 0.003 . 1 . . . . . 135 THR H . 52473 1 422 . 1 . 1 93 93 THR C C 13 177.372 0.000 . 1 . . . . . 135 THR C . 52473 1 423 . 1 . 1 93 93 THR CA C 13 64.445 0.011 . 1 . . . . . 135 THR CA . 52473 1 424 . 1 . 1 93 93 THR CB C 13 72.395 0.006 . 1 . . . . . 135 THR CB . 52473 1 425 . 1 . 1 93 93 THR N N 15 119.252 0.072 . 1 . . . . . 135 THR N . 52473 1 426 . 1 . 1 94 94 GLU H H 1 9.034 0.001 . 1 . . . . . 136 GLU H . 52473 1 427 . 1 . 1 94 94 GLU C C 13 179.690 0.000 . 1 . . . . . 136 GLU C . 52473 1 428 . 1 . 1 94 94 GLU CA C 13 61.302 0.011 . 1 . . . . . 136 GLU CA . 52473 1 429 . 1 . 1 94 94 GLU CB C 13 31.835 0.002 . 1 . . . . . 136 GLU CB . 52473 1 430 . 1 . 1 94 94 GLU N N 15 127.892 0.008 . 1 . . . . . 136 GLU N . 52473 1 431 . 1 . 1 95 95 GLY H H 1 8.693 0.001 . 1 . . . . . 137 GLY H . 52473 1 432 . 1 . 1 95 95 GLY C C 13 176.924 0.000 . 1 . . . . . 137 GLY C . 52473 1 433 . 1 . 1 95 95 GLY CA C 13 47.430 0.005 . 1 . . . . . 137 GLY CA . 52473 1 434 . 1 . 1 95 95 GLY N N 15 114.237 0.003 . 1 . . . . . 137 GLY N . 52473 1 435 . 1 . 1 96 96 ALA H H 1 7.632 0.001 . 1 . . . . . 138 ALA H . 52473 1 436 . 1 . 1 96 96 ALA C C 13 180.039 0.000 . 1 . . . . . 138 ALA C . 52473 1 437 . 1 . 1 96 96 ALA CA C 13 55.644 0.017 . 1 . . . . . 138 ALA CA . 52473 1 438 . 1 . 1 96 96 ALA CB C 13 23.225 0.003 . 1 . . . . . 138 ALA CB . 52473 1 439 . 1 . 1 96 96 ALA N N 15 122.670 0.003 . 1 . . . . . 138 ALA N . 52473 1 440 . 1 . 1 97 97 LEU H H 1 8.676 0.001 . 1 . . . . . 139 LEU H . 52473 1 441 . 1 . 1 97 97 LEU C C 13 180.423 0.000 . 1 . . . . . 139 LEU C . 52473 1 442 . 1 . 1 97 97 LEU CA C 13 56.662 0.002 . 1 . . . . . 139 LEU CA . 52473 1 443 . 1 . 1 97 97 LEU CB C 13 46.539 0.004 . 1 . . . . . 139 LEU CB . 52473 1 444 . 1 . 1 97 97 LEU N N 15 120.678 0.013 . 1 . . . . . 139 LEU N . 52473 1 445 . 1 . 1 98 98 ASN H H 1 9.010 0.002 . 1 . . . . . 140 ASN H . 52473 1 446 . 1 . 1 98 98 ASN C C 13 176.605 0.000 . 1 . . . . . 140 ASN C . 52473 1 447 . 1 . 1 98 98 ASN CA C 13 54.737 0.014 . 1 . . . . . 140 ASN CA . 52473 1 448 . 1 . 1 98 98 ASN CB C 13 38.668 0.011 . 1 . . . . . 140 ASN CB . 52473 1 449 . 1 . 1 98 98 ASN N N 15 124.699 0.004 . 1 . . . . . 140 ASN N . 52473 1 450 . 1 . 1 99 99 THR H H 1 7.732 0.001 . 1 . . . . . 141 THR H . 52473 1 451 . 1 . 1 99 99 THR CA C 13 60.518 0.000 . 1 . . . . . 141 THR CA . 52473 1 452 . 1 . 1 99 99 THR CB C 13 72.900 0.000 . 1 . . . . . 141 THR CB . 52473 1 453 . 1 . 1 99 99 THR N N 15 114.633 0.015 . 1 . . . . . 141 THR N . 52473 1 454 . 1 . 1 100 100 PRO C C 13 181.418 0.000 . 1 . . . . . 142 PRO C . 52473 1 455 . 1 . 1 100 100 PRO CA C 13 65.188 0.000 . 1 . . . . . 142 PRO CA . 52473 1 456 . 1 . 1 100 100 PRO CB C 13 35.205 0.000 . 1 . . . . . 142 PRO CB . 52473 1 457 . 1 . 1 101 101 LYS H H 1 8.876 0.001 . 1 . . . . . 143 LYS H . 52473 1 458 . 1 . 1 101 101 LYS C C 13 180.358 0.000 . 1 . . . . . 143 LYS C . 52473 1 459 . 1 . 1 101 101 LYS CA C 13 53.955 0.014 . 1 . . . . . 143 LYS CA . 52473 1 460 . 1 . 1 101 101 LYS CB C 13 29.816 0.015 . 1 . . . . . 143 LYS CB . 52473 1 461 . 1 . 1 101 101 LYS N N 15 119.769 0.007 . 1 . . . . . 143 LYS N . 52473 1 462 . 1 . 1 102 102 ASP H H 1 8.183 0.002 . 1 . . . . . 144 ASP H . 52473 1 463 . 1 . 1 102 102 ASP C C 13 179.115 0.000 . 1 . . . . . 144 ASP C . 52473 1 464 . 1 . 1 102 102 ASP CA C 13 59.668 0.019 . 1 . . . . . 144 ASP CA . 52473 1 465 . 1 . 1 102 102 ASP CB C 13 43.364 0.003 . 1 . . . . . 144 ASP CB . 52473 1 466 . 1 . 1 102 102 ASP N N 15 121.522 0.013 . 1 . . . . . 144 ASP N . 52473 1 467 . 1 . 1 103 103 HIS H H 1 8.750 0.001 . 1 . . . . . 145 HIS H . 52473 1 468 . 1 . 1 103 103 HIS C C 13 178.435 0.000 . 1 . . . . . 145 HIS C . 52473 1 469 . 1 . 1 103 103 HIS CA C 13 60.372 0.016 . 1 . . . . . 145 HIS CA . 52473 1 470 . 1 . 1 103 103 HIS CB C 13 31.918 0.002 . 1 . . . . . 145 HIS CB . 52473 1 471 . 1 . 1 103 103 HIS N N 15 114.270 0.035 . 1 . . . . . 145 HIS N . 52473 1 472 . 1 . 1 104 104 ILE H H 1 6.676 0.003 . 1 . . . . . 146 ILE H . 52473 1 473 . 1 . 1 104 104 ILE C C 13 180.982 0.000 . 1 . . . . . 146 ILE C . 52473 1 474 . 1 . 1 104 104 ILE CA C 13 65.708 0.042 . 1 . . . . . 146 ILE CA . 52473 1 475 . 1 . 1 104 104 ILE CB C 13 41.858 0.043 . 1 . . . . . 146 ILE CB . 52473 1 476 . 1 . 1 104 104 ILE N N 15 122.159 0.021 . 1 . . . . . 146 ILE N . 52473 1 477 . 1 . 1 105 105 GLY H H 1 7.817 0.005 . 1 . . . . . 147 GLY H . 52473 1 478 . 1 . 1 105 105 GLY C C 13 176.815 0.000 . 1 . . . . . 147 GLY C . 52473 1 479 . 1 . 1 105 105 GLY CA C 13 48.615 0.017 . 1 . . . . . 147 GLY CA . 52473 1 480 . 1 . 1 105 105 GLY N N 15 104.634 0.021 . 1 . . . . . 147 GLY N . 52473 1 481 . 1 . 1 106 106 THR H H 1 8.355 0.002 . 1 . . . . . 148 THR H . 52473 1 482 . 1 . 1 106 106 THR C C 13 175.005 0.000 . 1 . . . . . 148 THR C . 52473 1 483 . 1 . 1 106 106 THR CA C 13 62.909 0.030 . 1 . . . . . 148 THR CA . 52473 1 484 . 1 . 1 106 106 THR CB C 13 72.486 0.006 . 1 . . . . . 148 THR CB . 52473 1 485 . 1 . 1 106 106 THR N N 15 111.282 0.018 . 1 . . . . . 148 THR N . 52473 1 486 . 1 . 1 107 107 ARG H H 1 7.684 0.001 . 1 . . . . . 149 ARG H . 52473 1 487 . 1 . 1 107 107 ARG C C 13 177.025 0.000 . 1 . . . . . 149 ARG C . 52473 1 488 . 1 . 1 107 107 ARG CA C 13 57.597 0.000 . 1 . . . . . 149 ARG CA . 52473 1 489 . 1 . 1 107 107 ARG CB C 13 35.340 0.000 . 1 . . . . . 149 ARG CB . 52473 1 490 . 1 . 1 107 107 ARG N N 15 120.378 0.007 . 1 . . . . . 149 ARG N . 52473 1 491 . 1 . 1 108 108 ASN H H 1 8.811 0.002 . 1 . . . . . 150 ASN H . 52473 1 492 . 1 . 1 108 108 ASN CA C 13 57.551 0.000 . 1 . . . . . 150 ASN CA . 52473 1 493 . 1 . 1 108 108 ASN CB C 13 41.342 0.000 . 1 . . . . . 150 ASN CB . 52473 1 494 . 1 . 1 108 108 ASN N N 15 124.662 0.022 . 1 . . . . . 150 ASN N . 52473 1 495 . 1 . 1 109 109 PRO C C 13 179.346 0.000 . 1 . . . . . 151 PRO C . 52473 1 496 . 1 . 1 109 109 PRO CA C 13 66.512 0.029 . 1 . . . . . 151 PRO CA . 52473 1 497 . 1 . 1 109 109 PRO CB C 13 35.096 0.010 . 1 . . . . . 151 PRO CB . 52473 1 498 . 1 . 1 110 110 ALA H H 1 7.796 0.002 . 1 . . . . . 152 ALA H . 52473 1 499 . 1 . 1 110 110 ALA C C 13 180.747 0.000 . 1 . . . . . 152 ALA C . 52473 1 500 . 1 . 1 110 110 ALA CA C 13 56.337 0.038 . 1 . . . . . 152 ALA CA . 52473 1 501 . 1 . 1 110 110 ALA CB C 13 21.204 0.006 . 1 . . . . . 152 ALA CB . 52473 1 502 . 1 . 1 110 110 ALA N N 15 117.972 0.195 . 1 . . . . . 152 ALA N . 52473 1 503 . 1 . 1 111 111 ASN H H 1 7.673 0.002 . 1 . . . . . 153 ASN H . 52473 1 504 . 1 . 1 111 111 ASN C C 13 177.653 0.000 . 1 . . . . . 153 ASN C . 52473 1 505 . 1 . 1 111 111 ASN CA C 13 55.754 0.005 . 1 . . . . . 153 ASN CA . 52473 1 506 . 1 . 1 111 111 ASN CB C 13 43.773 0.065 . 1 . . . . . 153 ASN CB . 52473 1 507 . 1 . 1 111 111 ASN N N 15 112.944 0.020 . 1 . . . . . 153 ASN N . 52473 1 508 . 1 . 1 112 112 ASN H H 1 7.785 0.002 . 1 . . . . . 154 ASN H . 52473 1 509 . 1 . 1 112 112 ASN C C 13 175.918 0.000 . 1 . . . . . 154 ASN C . 52473 1 510 . 1 . 1 112 112 ASN CA C 13 56.143 0.053 . 1 . . . . . 154 ASN CA . 52473 1 511 . 1 . 1 112 112 ASN CB C 13 46.590 0.005 . 1 . . . . . 154 ASN CB . 52473 1 512 . 1 . 1 112 112 ASN N N 15 116.445 0.009 . 1 . . . . . 154 ASN N . 52473 1 513 . 1 . 1 113 113 ALA H H 1 8.617 0.002 . 1 . . . . . 155 ALA H . 52473 1 514 . 1 . 1 113 113 ALA C C 13 177.762 0.000 . 1 . . . . . 155 ALA C . 52473 1 515 . 1 . 1 113 113 ALA CA C 13 53.979 0.001 . 1 . . . . . 155 ALA CA . 52473 1 516 . 1 . 1 113 113 ALA CB C 13 22.286 0.004 . 1 . . . . . 155 ALA CB . 52473 1 517 . 1 . 1 113 113 ALA N N 15 126.587 0.018 . 1 . . . . . 155 ALA N . 52473 1 518 . 1 . 1 114 114 ALA H H 1 8.415 0.001 . 1 . . . . . 156 ALA H . 52473 1 519 . 1 . 1 114 114 ALA C C 13 180.359 0.000 . 1 . . . . . 156 ALA C . 52473 1 520 . 1 . 1 114 114 ALA CA C 13 55.291 0.011 . 1 . . . . . 156 ALA CA . 52473 1 521 . 1 . 1 114 114 ALA CB C 13 21.691 0.009 . 1 . . . . . 156 ALA CB . 52473 1 522 . 1 . 1 114 114 ALA N N 15 122.696 0.006 . 1 . . . . . 156 ALA N . 52473 1 523 . 1 . 1 115 115 ILE H H 1 9.467 0.001 . 1 . . . . . 157 ILE H . 52473 1 524 . 1 . 1 115 115 ILE C C 13 179.482 0.000 . 1 . . . . . 157 ILE C . 52473 1 525 . 1 . 1 115 115 ILE CA C 13 64.022 0.011 . 1 . . . . . 157 ILE CA . 52473 1 526 . 1 . 1 115 115 ILE CB C 13 41.886 0.010 . 1 . . . . . 157 ILE CB . 52473 1 527 . 1 . 1 115 115 ILE N N 15 126.191 0.005 . 1 . . . . . 157 ILE N . 52473 1 528 . 1 . 1 116 116 VAL H H 1 8.644 0.001 . 1 . . . . . 158 VAL H . 52473 1 529 . 1 . 1 116 116 VAL C C 13 180.189 0.000 . 1 . . . . . 158 VAL C . 52473 1 530 . 1 . 1 116 116 VAL CA C 13 66.828 0.022 . 1 . . . . . 158 VAL CA . 52473 1 531 . 1 . 1 116 116 VAL CB C 13 34.099 0.017 . 1 . . . . . 158 VAL CB . 52473 1 532 . 1 . 1 116 116 VAL N N 15 128.692 0.009 . 1 . . . . . 158 VAL N . 52473 1 533 . 1 . 1 117 117 LEU H H 1 8.212 0.002 . 1 . . . . . 159 LEU H . 52473 1 534 . 1 . 1 117 117 LEU C C 13 177.840 0.000 . 1 . . . . . 159 LEU C . 52473 1 535 . 1 . 1 117 117 LEU CA C 13 61.498 0.017 . 1 . . . . . 159 LEU CA . 52473 1 536 . 1 . 1 117 117 LEU CB C 13 44.100 0.004 . 1 . . . . . 159 LEU CB . 52473 1 537 . 1 . 1 117 117 LEU N N 15 133.378 0.036 . 1 . . . . . 159 LEU N . 52473 1 538 . 1 . 1 118 118 GLN H H 1 9.190 0.002 . 1 . . . . . 160 GLN H . 52473 1 539 . 1 . 1 118 118 GLN C C 13 176.038 0.000 . 1 . . . . . 160 GLN C . 52473 1 540 . 1 . 1 118 118 GLN CA C 13 57.286 0.002 . 1 . . . . . 160 GLN CA . 52473 1 541 . 1 . 1 118 118 GLN CB C 13 35.315 0.008 . 1 . . . . . 160 GLN CB . 52473 1 542 . 1 . 1 118 118 GLN N N 15 128.679 0.007 . 1 . . . . . 160 GLN N . 52473 1 543 . 1 . 1 119 119 LEU H H 1 8.540 0.001 . 1 . . . . . 161 LEU H . 52473 1 544 . 1 . 1 119 119 LEU CA C 13 53.874 0.000 . 1 . . . . . 161 LEU CA . 52473 1 545 . 1 . 1 119 119 LEU CB C 13 43.954 0.000 . 1 . . . . . 161 LEU CB . 52473 1 546 . 1 . 1 119 119 LEU N N 15 123.298 0.003 . 1 . . . . . 161 LEU N . 52473 1 547 . 1 . 1 120 120 PRO C C 13 179.114 0.000 . 1 . . . . . 162 PRO C . 52473 1 548 . 1 . 1 120 120 PRO CA C 13 65.596 0.000 . 1 . . . . . 162 PRO CA . 52473 1 549 . 1 . 1 120 120 PRO CB C 13 34.998 0.000 . 1 . . . . . 162 PRO CB . 52473 1 550 . 1 . 1 121 121 GLN H H 1 8.707 0.001 . 1 . . . . . 163 GLN H . 52473 1 551 . 1 . 1 121 121 GLN C C 13 179.514 0.000 . 1 . . . . . 163 GLN C . 52473 1 552 . 1 . 1 121 121 GLN CA C 13 60.664 0.017 . 1 . . . . . 163 GLN CA . 52473 1 553 . 1 . 1 121 121 GLN CB C 13 31.139 0.010 . 1 . . . . . 163 GLN CB . 52473 1 554 . 1 . 1 121 121 GLN N N 15 122.837 0.004 . 1 . . . . . 163 GLN N . 52473 1 555 . 1 . 1 122 122 GLY H H 1 8.904 0.001 . 1 . . . . . 164 GLY H . 52473 1 556 . 1 . 1 122 122 GLY C C 13 177.129 0.000 . 1 . . . . . 164 GLY C . 52473 1 557 . 1 . 1 122 122 GLY CA C 13 47.647 0.020 . 1 . . . . . 164 GLY CA . 52473 1 558 . 1 . 1 122 122 GLY N N 15 113.462 0.006 . 1 . . . . . 164 GLY N . 52473 1 559 . 1 . 1 123 123 THR H H 1 7.874 0.003 . 1 . . . . . 165 THR H . 52473 1 560 . 1 . 1 123 123 THR C C 13 176.457 0.000 . 1 . . . . . 165 THR C . 52473 1 561 . 1 . 1 123 123 THR CA C 13 65.424 0.016 . 1 . . . . . 165 THR CA . 52473 1 562 . 1 . 1 123 123 THR CB C 13 72.227 0.035 . 1 . . . . . 165 THR CB . 52473 1 563 . 1 . 1 123 123 THR N N 15 117.319 0.009 . 1 . . . . . 165 THR N . 52473 1 564 . 1 . 1 124 124 THR H H 1 8.852 0.002 . 1 . . . . . 166 THR H . 52473 1 565 . 1 . 1 124 124 THR C C 13 176.072 0.000 . 1 . . . . . 166 THR C . 52473 1 566 . 1 . 1 124 124 THR CA C 13 64.138 0.009 . 1 . . . . . 166 THR CA . 52473 1 567 . 1 . 1 124 124 THR CB C 13 72.923 0.044 . 1 . . . . . 166 THR CB . 52473 1 568 . 1 . 1 124 124 THR N N 15 122.771 0.010 . 1 . . . . . 166 THR N . 52473 1 569 . 1 . 1 125 125 LEU H H 1 8.430 0.002 . 1 . . . . . 167 LEU H . 52473 1 570 . 1 . 1 125 125 LEU CA C 13 55.278 0.000 . 1 . . . . . 167 LEU CA . 52473 1 571 . 1 . 1 125 125 LEU CB C 13 45.126 0.000 . 1 . . . . . 167 LEU CB . 52473 1 572 . 1 . 1 125 125 LEU N N 15 126.981 0.008 . 1 . . . . . 167 LEU N . 52473 1 573 . 1 . 1 126 126 PRO C C 13 178.253 0.000 . 1 . . . . . 168 PRO C . 52473 1 574 . 1 . 1 126 126 PRO CA C 13 64.824 0.000 . 1 . . . . . 168 PRO CA . 52473 1 575 . 1 . 1 126 126 PRO CB C 13 33.995 0.000 . 1 . . . . . 168 PRO CB . 52473 1 576 . 1 . 1 127 127 LYS H H 1 8.286 0.001 . 1 . . . . . 169 LYS H . 52473 1 577 . 1 . 1 127 127 LYS C C 13 180.436 0.000 . 1 . . . . . 169 LYS C . 52473 1 578 . 1 . 1 127 127 LYS CA C 13 60.702 0.034 . 1 . . . . . 169 LYS CA . 52473 1 579 . 1 . 1 127 127 LYS CB C 13 35.098 0.002 . 1 . . . . . 169 LYS CB . 52473 1 580 . 1 . 1 127 127 LYS N N 15 121.630 0.006 . 1 . . . . . 169 LYS N . 52473 1 581 . 1 . 1 128 128 GLY H H 1 8.754 0.002 . 1 . . . . . 170 GLY H . 52473 1 582 . 1 . 1 128 128 GLY C C 13 175.817 0.000 . 1 . . . . . 170 GLY C . 52473 1 583 . 1 . 1 128 128 GLY CA C 13 47.878 0.048 . 1 . . . . . 170 GLY CA . 52473 1 584 . 1 . 1 128 128 GLY N N 15 110.771 0.031 . 1 . . . . . 170 GLY N . 52473 1 585 . 1 . 1 129 129 PHE H H 1 7.526 0.002 . 1 . . . . . 171 PHE H . 52473 1 586 . 1 . 1 129 129 PHE C C 13 177.611 0.000 . 1 . . . . . 171 PHE C . 52473 1 587 . 1 . 1 129 129 PHE CA C 13 59.898 0.002 . 1 . . . . . 171 PHE CA . 52473 1 588 . 1 . 1 129 129 PHE CB C 13 44.804 0.001 . 1 . . . . . 171 PHE CB . 52473 1 589 . 1 . 1 129 129 PHE N N 15 117.188 0.003 . 1 . . . . . 171 PHE N . 52473 1 590 . 1 . 1 130 130 TYR H H 1 8.654 0.001 . 1 . . . . . 172 TYR H . 52473 1 591 . 1 . 1 130 130 TYR C C 13 176.483 0.000 . 1 . . . . . 172 TYR C . 52473 1 592 . 1 . 1 130 130 TYR CA C 13 59.212 0.002 . 1 . . . . . 172 TYR CA . 52473 1 593 . 1 . 1 130 130 TYR CB C 13 44.389 0.034 . 1 . . . . . 172 TYR CB . 52473 1 594 . 1 . 1 130 130 TYR N N 15 118.441 0.010 . 1 . . . . . 172 TYR N . 52473 1 595 . 1 . 1 131 131 ALA H H 1 8.754 0.001 . 1 . . . . . 173 ALA H . 52473 1 596 . 1 . 1 131 131 ALA C C 13 180.007 0.000 . 1 . . . . . 173 ALA C . 52473 1 597 . 1 . 1 131 131 ALA CA C 13 54.253 0.029 . 1 . . . . . 173 ALA CA . 52473 1 598 . 1 . 1 131 131 ALA CB C 13 22.043 0.047 . 1 . . . . . 173 ALA CB . 52473 1 599 . 1 . 1 131 131 ALA N N 15 126.520 0.009 . 1 . . . . . 173 ALA N . 52473 1 600 . 1 . 1 132 132 GLU H H 1 8.813 0.001 . 1 . . . . . 174 GLU H . 52473 1 601 . 1 . 1 132 132 GLU C C 13 179.958 0.000 . 1 . . . . . 174 GLU C . 52473 1 602 . 1 . 1 132 132 GLU CA C 13 60.280 0.034 . 1 . . . . . 174 GLU CA . 52473 1 603 . 1 . 1 132 132 GLU CB C 13 32.999 0.012 . 1 . . . . . 174 GLU CB . 52473 1 604 . 1 . 1 132 132 GLU N N 15 124.879 0.220 . 1 . . . . . 174 GLU N . 52473 1 605 . 1 . 1 133 133 GLY H H 1 8.790 0.003 . 1 . . . . . 175 GLY H . 52473 1 606 . 1 . 1 133 133 GLY C C 13 177.143 0.000 . 1 . . . . . 175 GLY C . 52473 1 607 . 1 . 1 133 133 GLY CA C 13 47.981 0.007 . 1 . . . . . 175 GLY CA . 52473 1 608 . 1 . 1 133 133 GLY N N 15 110.923 0.010 . 1 . . . . . 175 GLY N . 52473 1 609 . 1 . 1 134 134 SER H H 1 8.169 0.002 . 1 . . . . . 176 SER H . 52473 1 610 . 1 . 1 134 134 SER C C 13 177.553 0.000 . 1 . . . . . 176 SER C . 52473 1 611 . 1 . 1 134 134 SER CA C 13 61.402 0.021 . 1 . . . . . 176 SER CA . 52473 1 612 . 1 . 1 134 134 SER CB C 13 66.838 0.012 . 1 . . . . . 176 SER CB . 52473 1 613 . 1 . 1 134 134 SER N N 15 114.987 0.015 . 1 . . . . . 176 SER N . 52473 1 614 . 1 . 1 135 135 ARG H H 1 8.529 0.002 . 1 . . . . . 177 ARG H . 52473 1 615 . 1 . 1 135 135 ARG C C 13 179.511 0.000 . 1 . . . . . 177 ARG C . 52473 1 616 . 1 . 1 135 135 ARG CA C 13 59.041 0.018 . 1 . . . . . 177 ARG CA . 52473 1 617 . 1 . 1 135 135 ARG CB C 13 33.397 0.023 . 1 . . . . . 177 ARG CB . 52473 1 618 . 1 . 1 135 135 ARG N N 15 122.928 0.076 . 1 . . . . . 177 ARG N . 52473 1 619 . 1 . 1 136 136 GLY H H 1 8.420 0.001 . 1 . . . . . 178 GLY H . 52473 1 620 . 1 . 1 136 136 GLY C C 13 177.261 0.000 . 1 . . . . . 178 GLY C . 52473 1 621 . 1 . 1 136 136 GLY CA C 13 48.145 0.000 . 1 . . . . . 178 GLY CA . 52473 1 622 . 1 . 1 136 136 GLY N N 15 110.043 0.030 . 1 . . . . . 178 GLY N . 52473 1 623 . 1 . 1 137 137 GLY H H 1 8.304 0.001 . 1 . . . . . 179 GLY H . 52473 1 624 . 1 . 1 137 137 GLY C C 13 176.185 0.000 . 1 . . . . . 179 GLY C . 52473 1 625 . 1 . 1 137 137 GLY CA C 13 48.039 0.000 . 1 . . . . . 179 GLY CA . 52473 1 626 . 1 . 1 137 137 GLY N N 15 109.502 0.027 . 1 . . . . . 179 GLY N . 52473 1 627 . 1 . 1 138 138 SER H H 1 7.908 0.002 . 1 . . . . . 180 SER H . 52473 1 628 . 1 . 1 138 138 SER CA C 13 62.778 0.000 . 1 . . . . . 180 SER CA . 52473 1 629 . 1 . 1 138 138 SER CB C 13 67.685 0.000 . 1 . . . . . 180 SER CB . 52473 1 630 . 1 . 1 138 138 SER N N 15 121.168 0.023 . 1 . . . . . 180 SER N . 52473 1 stop_ save_