data_52472 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52472 _Entry.Title ; NMR backbone chemical shifts of the SARS-CoV-2 Nucleocapsid N-terminal domain P67S 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 P67S 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 52472 2 Sophie Korn . M. . 0000-0003-3798-3277 52472 3 Anna Wacker . . . 0000-0001-5892-5661 52472 4 Matthias Becker . . . . 52472 5 Harald Schwalbe . . . 0000-0001-5693-7909 52472 6 Andreas Schlundt . . . 0000-0003-2254-7560 52472 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52472 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 380 52472 '15N chemical shifts' 126 52472 '1H chemical shifts' 126 52472 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 . 52472 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' 52472 BMRB 52470 'SARS-CoV-2 Nucleocapsid N-terminal domain Y109A mutant' 52472 BMRB 52471 'SARS-CoV-2 Nucleocapsid N-terminal domain D63G mutant' 52472 BMRB 52473 'SARS-CoV-2 Nucleocapsid N-terminal domain P80R mutant' 52472 BMRB 52474 'SARS-CoV-2 Nucleocapsid N-terminal domain S105I mutant' 52472 PDB 9EZB 'Crystal structure of the SARS-CoV-2 N NTD P67S mutant' 52472 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52472 _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 . . . . 52472 1 2 Anna Wacker . . . . 52472 1 3 Matthias Becker . . . . 52472 1 4 Sebastian Gunther . . . . 52472 1 5 Harald Schwalbe . . . . 52472 1 6 Sophie Korn . M. . . 52472 1 7 Andreas Schlundt . . . . 52472 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52472 _Assembly.ID 1 _Assembly.Name 'NTD P67S' _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 P67S' 1 $entity_1 . . yes native no no . . . 52472 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52472 _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 DLKFSRGQGVPINTNSSPDD 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 . . . . . . . . . . . . . . . . 52472 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' 52472 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 . 52472 1 2 44 GLY . 52472 1 3 45 LEU . 52472 1 4 46 PRO . 52472 1 5 47 ASN . 52472 1 6 48 ASN . 52472 1 7 49 THR . 52472 1 8 50 ALA . 52472 1 9 51 SER . 52472 1 10 52 TRP . 52472 1 11 53 PHE . 52472 1 12 54 THR . 52472 1 13 55 ALA . 52472 1 14 56 LEU . 52472 1 15 57 THR . 52472 1 16 58 GLN . 52472 1 17 59 HIS . 52472 1 18 60 GLY . 52472 1 19 61 LYS . 52472 1 20 62 GLU . 52472 1 21 63 ASP . 52472 1 22 64 LEU . 52472 1 23 65 LYS . 52472 1 24 66 PHE . 52472 1 25 67 SER . 52472 1 26 68 ARG . 52472 1 27 69 GLY . 52472 1 28 70 GLN . 52472 1 29 71 GLY . 52472 1 30 72 VAL . 52472 1 31 73 PRO . 52472 1 32 74 ILE . 52472 1 33 75 ASN . 52472 1 34 76 THR . 52472 1 35 77 ASN . 52472 1 36 78 SER . 52472 1 37 79 SER . 52472 1 38 80 PRO . 52472 1 39 81 ASP . 52472 1 40 82 ASP . 52472 1 41 83 GLN . 52472 1 42 84 ILE . 52472 1 43 85 GLY . 52472 1 44 86 TYR . 52472 1 45 87 TYR . 52472 1 46 88 ARG . 52472 1 47 89 ARG . 52472 1 48 90 ALA . 52472 1 49 91 THR . 52472 1 50 92 ARG . 52472 1 51 93 ARG . 52472 1 52 94 ILE . 52472 1 53 95 ARG . 52472 1 54 96 GLY . 52472 1 55 97 GLY . 52472 1 56 98 ASP . 52472 1 57 99 GLY . 52472 1 58 100 LYS . 52472 1 59 101 MET . 52472 1 60 102 LYS . 52472 1 61 103 ASP . 52472 1 62 104 LEU . 52472 1 63 105 SER . 52472 1 64 106 PRO . 52472 1 65 107 ARG . 52472 1 66 108 TRP . 52472 1 67 109 TYR . 52472 1 68 110 PHE . 52472 1 69 111 TYR . 52472 1 70 112 TYR . 52472 1 71 113 LEU . 52472 1 72 114 GLY . 52472 1 73 115 THR . 52472 1 74 116 GLY . 52472 1 75 117 PRO . 52472 1 76 118 GLU . 52472 1 77 119 ALA . 52472 1 78 120 GLY . 52472 1 79 121 LEU . 52472 1 80 122 PRO . 52472 1 81 123 TYR . 52472 1 82 124 GLY . 52472 1 83 125 ALA . 52472 1 84 126 ASN . 52472 1 85 127 LYS . 52472 1 86 128 ASP . 52472 1 87 129 GLY . 52472 1 88 130 ILE . 52472 1 89 131 ILE . 52472 1 90 132 TRP . 52472 1 91 133 VAL . 52472 1 92 134 ALA . 52472 1 93 135 THR . 52472 1 94 136 GLU . 52472 1 95 137 GLY . 52472 1 96 138 ALA . 52472 1 97 139 LEU . 52472 1 98 140 ASN . 52472 1 99 141 THR . 52472 1 100 142 PRO . 52472 1 101 143 LYS . 52472 1 102 144 ASP . 52472 1 103 145 HIS . 52472 1 104 146 ILE . 52472 1 105 147 GLY . 52472 1 106 148 THR . 52472 1 107 149 ARG . 52472 1 108 150 ASN . 52472 1 109 151 PRO . 52472 1 110 152 ALA . 52472 1 111 153 ASN . 52472 1 112 154 ASN . 52472 1 113 155 ALA . 52472 1 114 156 ALA . 52472 1 115 157 ILE . 52472 1 116 158 VAL . 52472 1 117 159 LEU . 52472 1 118 160 GLN . 52472 1 119 161 LEU . 52472 1 120 162 PRO . 52472 1 121 163 GLN . 52472 1 122 164 GLY . 52472 1 123 165 THR . 52472 1 124 166 THR . 52472 1 125 167 LEU . 52472 1 126 168 PRO . 52472 1 127 169 LYS . 52472 1 128 170 GLY . 52472 1 129 171 PHE . 52472 1 130 172 TYR . 52472 1 131 173 ALA . 52472 1 132 174 GLU . 52472 1 133 175 GLY . 52472 1 134 176 SER . 52472 1 135 177 ARG . 52472 1 136 178 GLY . 52472 1 137 179 GLY . 52472 1 138 180 SER . 52472 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 52472 1 . GLY 2 2 52472 1 . LEU 3 3 52472 1 . PRO 4 4 52472 1 . ASN 5 5 52472 1 . ASN 6 6 52472 1 . THR 7 7 52472 1 . ALA 8 8 52472 1 . SER 9 9 52472 1 . TRP 10 10 52472 1 . PHE 11 11 52472 1 . THR 12 12 52472 1 . ALA 13 13 52472 1 . LEU 14 14 52472 1 . THR 15 15 52472 1 . GLN 16 16 52472 1 . HIS 17 17 52472 1 . GLY 18 18 52472 1 . LYS 19 19 52472 1 . GLU 20 20 52472 1 . ASP 21 21 52472 1 . LEU 22 22 52472 1 . LYS 23 23 52472 1 . PHE 24 24 52472 1 . SER 25 25 52472 1 . ARG 26 26 52472 1 . GLY 27 27 52472 1 . GLN 28 28 52472 1 . GLY 29 29 52472 1 . VAL 30 30 52472 1 . PRO 31 31 52472 1 . ILE 32 32 52472 1 . ASN 33 33 52472 1 . THR 34 34 52472 1 . ASN 35 35 52472 1 . SER 36 36 52472 1 . SER 37 37 52472 1 . PRO 38 38 52472 1 . ASP 39 39 52472 1 . ASP 40 40 52472 1 . GLN 41 41 52472 1 . ILE 42 42 52472 1 . GLY 43 43 52472 1 . TYR 44 44 52472 1 . TYR 45 45 52472 1 . ARG 46 46 52472 1 . ARG 47 47 52472 1 . ALA 48 48 52472 1 . THR 49 49 52472 1 . ARG 50 50 52472 1 . ARG 51 51 52472 1 . ILE 52 52 52472 1 . ARG 53 53 52472 1 . GLY 54 54 52472 1 . GLY 55 55 52472 1 . ASP 56 56 52472 1 . GLY 57 57 52472 1 . LYS 58 58 52472 1 . MET 59 59 52472 1 . LYS 60 60 52472 1 . ASP 61 61 52472 1 . LEU 62 62 52472 1 . SER 63 63 52472 1 . PRO 64 64 52472 1 . ARG 65 65 52472 1 . TRP 66 66 52472 1 . TYR 67 67 52472 1 . PHE 68 68 52472 1 . TYR 69 69 52472 1 . TYR 70 70 52472 1 . LEU 71 71 52472 1 . GLY 72 72 52472 1 . THR 73 73 52472 1 . GLY 74 74 52472 1 . PRO 75 75 52472 1 . GLU 76 76 52472 1 . ALA 77 77 52472 1 . GLY 78 78 52472 1 . LEU 79 79 52472 1 . PRO 80 80 52472 1 . TYR 81 81 52472 1 . GLY 82 82 52472 1 . ALA 83 83 52472 1 . ASN 84 84 52472 1 . LYS 85 85 52472 1 . ASP 86 86 52472 1 . GLY 87 87 52472 1 . ILE 88 88 52472 1 . ILE 89 89 52472 1 . TRP 90 90 52472 1 . VAL 91 91 52472 1 . ALA 92 92 52472 1 . THR 93 93 52472 1 . GLU 94 94 52472 1 . GLY 95 95 52472 1 . ALA 96 96 52472 1 . LEU 97 97 52472 1 . ASN 98 98 52472 1 . THR 99 99 52472 1 . PRO 100 100 52472 1 . LYS 101 101 52472 1 . ASP 102 102 52472 1 . HIS 103 103 52472 1 . ILE 104 104 52472 1 . GLY 105 105 52472 1 . THR 106 106 52472 1 . ARG 107 107 52472 1 . ASN 108 108 52472 1 . PRO 109 109 52472 1 . ALA 110 110 52472 1 . ASN 111 111 52472 1 . ASN 112 112 52472 1 . ALA 113 113 52472 1 . ALA 114 114 52472 1 . ILE 115 115 52472 1 . VAL 116 116 52472 1 . LEU 117 117 52472 1 . GLN 118 118 52472 1 . LEU 119 119 52472 1 . PRO 120 120 52472 1 . GLN 121 121 52472 1 . GLY 122 122 52472 1 . THR 123 123 52472 1 . THR 124 124 52472 1 . LEU 125 125 52472 1 . PRO 126 126 52472 1 . LYS 127 127 52472 1 . GLY 128 128 52472 1 . PHE 129 129 52472 1 . TYR 130 130 52472 1 . ALA 131 131 52472 1 . GLU 132 132 52472 1 . GLY 133 133 52472 1 . SER 134 134 52472 1 . ARG 135 135 52472 1 . GLY 136 136 52472 1 . GLY 137 137 52472 1 . SER 138 138 52472 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 52472 _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 P67S mutant' 52472 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 52472 _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-Sumo . . . 52472 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52472 _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 P67S' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 750 . . uM 15 . . . 52472 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 52472 1 3 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52472 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 52472 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 52472 _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 52472 1 pH 6.5 . pH 52472 1 pressure 1 . atm 52472 1 temperature 298 . K 52472 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52472 _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 . 52472 1 processing . 52472 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52472 _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' . 52472 2 'data analysis' . 52472 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 52472 _NMR_spectrometer.ID 1 _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 52472 _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 . . . . . . . . . . . . . . . . . 52472 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52472 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52472 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 52472 _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 52472 _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 . . . . . 52472 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 'separate tube (no insert) similar to the experimental sample tube' . . . . 52472 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.1013291 . . . . . 52472 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 52472 _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' . . . 52472 1 2 '3D HNCACB' . . . 52472 1 3 '3D HNCO' . . . 52472 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 . . 52472 1 2 $software_2 . . 52472 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 13 176.353 0.000 . 1 . . . . . 44 GLY C . 52472 1 2 . 1 . 1 2 2 GLY CA C 13 47.406 0.000 . 1 . . . . . 44 GLY CA . 52472 1 3 . 1 . 1 3 3 LEU H H 1 8.313 0.004 . 1 . . . . . 45 LEU H . 52472 1 4 . 1 . 1 3 3 LEU CA C 13 55.816 0.000 . 1 . . . . . 45 LEU CA . 52472 1 5 . 1 . 1 3 3 LEU CB C 13 44.285 0.000 . 1 . . . . . 45 LEU CB . 52472 1 6 . 1 . 1 3 3 LEU N N 15 123.014 0.050 . 1 . . . . . 45 LEU N . 52472 1 7 . 1 . 1 4 4 PRO C C 13 179.307 0.000 . 1 . . . . . 46 PRO C . 52472 1 8 . 1 . 1 4 4 PRO CA C 13 65.800 0.000 . 1 . . . . . 46 PRO CA . 52472 1 9 . 1 . 1 4 4 PRO CB C 13 34.515 0.000 . 1 . . . . . 46 PRO CB . 52472 1 10 . 1 . 1 5 5 ASN H H 1 8.457 0.003 . 1 . . . . . 47 ASN H . 52472 1 11 . 1 . 1 5 5 ASN C C 13 177.690 0.000 . 1 . . . . . 47 ASN C . 52472 1 12 . 1 . 1 5 5 ASN CA C 13 55.858 0.003 . 1 . . . . . 47 ASN CA . 52472 1 13 . 1 . 1 5 5 ASN CB C 13 41.429 0.000 . 1 . . . . . 47 ASN CB . 52472 1 14 . 1 . 1 5 5 ASN N N 15 118.331 0.048 . 1 . . . . . 47 ASN N . 52472 1 15 . 1 . 1 6 6 ASN H H 1 8.314 0.001 . 1 . . . . . 48 ASN H . 52472 1 16 . 1 . 1 6 6 ASN C C 13 177.747 0.000 . 1 . . . . . 48 ASN C . 52472 1 17 . 1 . 1 6 6 ASN CA C 13 55.808 0.005 . 1 . . . . . 48 ASN CA . 52472 1 18 . 1 . 1 6 6 ASN CB C 13 41.041 0.002 . 1 . . . . . 48 ASN CB . 52472 1 19 . 1 . 1 6 6 ASN N N 15 119.199 0.064 . 1 . . . . . 48 ASN N . 52472 1 20 . 1 . 1 7 7 THR H H 1 7.831 0.001 . 1 . . . . . 49 THR H . 52472 1 21 . 1 . 1 7 7 THR C C 13 176.494 0.000 . 1 . . . . . 49 THR C . 52472 1 22 . 1 . 1 7 7 THR CA C 13 63.579 0.001 . 1 . . . . . 49 THR CA . 52472 1 23 . 1 . 1 7 7 THR CB C 13 73.084 0.033 . 1 . . . . . 49 THR CB . 52472 1 24 . 1 . 1 7 7 THR N N 15 110.709 0.043 . 1 . . . . . 49 THR N . 52472 1 25 . 1 . 1 8 8 ALA H H 1 8.471 0.002 . 1 . . . . . 50 ALA H . 52472 1 26 . 1 . 1 8 8 ALA C C 13 178.974 0.000 . 1 . . . . . 50 ALA C . 52472 1 27 . 1 . 1 8 8 ALA CA C 13 54.217 0.008 . 1 . . . . . 50 ALA CA . 52472 1 28 . 1 . 1 8 8 ALA CB C 13 23.235 0.006 . 1 . . . . . 50 ALA CB . 52472 1 29 . 1 . 1 8 8 ALA N N 15 126.546 0.051 . 1 . . . . . 50 ALA N . 52472 1 30 . 1 . 1 9 9 SER H H 1 8.236 0.002 . 1 . . . . . 51 SER H . 52472 1 31 . 1 . 1 9 9 SER C C 13 179.304 0.000 . 1 . . . . . 51 SER C . 52472 1 32 . 1 . 1 9 9 SER CA C 13 60.378 0.006 . 1 . . . . . 51 SER CA . 52472 1 33 . 1 . 1 9 9 SER CB C 13 65.838 0.011 . 1 . . . . . 51 SER CB . 52472 1 34 . 1 . 1 9 9 SER N N 15 113.547 0.086 . 1 . . . . . 51 SER N . 52472 1 35 . 1 . 1 10 10 TRP H H 1 10.112 0.004 . 1 . . . . . 52 TRP H . 52472 1 36 . 1 . 1 10 10 TRP C C 13 176.613 0.000 . 1 . . . . . 52 TRP C . 52472 1 37 . 1 . 1 10 10 TRP CA C 13 63.836 0.001 . 1 . . . . . 52 TRP CA . 52472 1 38 . 1 . 1 10 10 TRP CB C 13 32.464 0.005 . 1 . . . . . 52 TRP CB . 52472 1 39 . 1 . 1 10 10 TRP N N 15 127.677 0.052 . 1 . . . . . 52 TRP N . 52472 1 40 . 1 . 1 11 11 PHE H H 1 8.227 0.001 . 1 . . . . . 53 PHE H . 52472 1 41 . 1 . 1 11 11 PHE C C 13 180.557 0.000 . 1 . . . . . 53 PHE C . 52472 1 42 . 1 . 1 11 11 PHE CA C 13 58.119 0.018 . 1 . . . . . 53 PHE CA . 52472 1 43 . 1 . 1 11 11 PHE CB C 13 46.404 0.013 . 1 . . . . . 53 PHE CB . 52472 1 44 . 1 . 1 11 11 PHE N N 15 113.918 0.037 . 1 . . . . . 53 PHE N . 52472 1 45 . 1 . 1 12 12 THR H H 1 8.184 0.001 . 1 . . . . . 54 THR H . 52472 1 46 . 1 . 1 12 12 THR C C 13 175.851 0.000 . 1 . . . . . 54 THR C . 52472 1 47 . 1 . 1 12 12 THR CA C 13 64.963 0.001 . 1 . . . . . 54 THR CA . 52472 1 48 . 1 . 1 12 12 THR CB C 13 72.791 0.003 . 1 . . . . . 54 THR CB . 52472 1 49 . 1 . 1 12 12 THR N N 15 111.775 0.038 . 1 . . . . . 54 THR N . 52472 1 50 . 1 . 1 13 13 ALA H H 1 8.266 0.001 . 1 . . . . . 55 ALA H . 52472 1 51 . 1 . 1 13 13 ALA C C 13 181.529 0.000 . 1 . . . . . 55 ALA C . 52472 1 52 . 1 . 1 13 13 ALA CA C 13 54.459 0.004 . 1 . . . . . 55 ALA CA . 52472 1 53 . 1 . 1 13 13 ALA CB C 13 22.874 0.007 . 1 . . . . . 55 ALA CB . 52472 1 54 . 1 . 1 13 13 ALA N N 15 118.463 0.026 . 1 . . . . . 55 ALA N . 52472 1 55 . 1 . 1 14 14 LEU H H 1 8.660 0.002 . 1 . . . . . 56 LEU H . 52472 1 56 . 1 . 1 14 14 LEU C C 13 179.416 0.000 . 1 . . . . . 56 LEU C . 52472 1 57 . 1 . 1 14 14 LEU CA C 13 56.513 0.015 . 1 . . . . . 56 LEU CA . 52472 1 58 . 1 . 1 14 14 LEU CB C 13 46.936 0.016 . 1 . . . . . 56 LEU CB . 52472 1 59 . 1 . 1 14 14 LEU N N 15 118.144 0.054 . 1 . . . . . 56 LEU N . 52472 1 60 . 1 . 1 15 15 THR H H 1 9.233 0.001 . 1 . . . . . 57 THR H . 52472 1 61 . 1 . 1 15 15 THR C C 13 174.953 0.000 . 1 . . . . . 57 THR C . 52472 1 62 . 1 . 1 15 15 THR CA C 13 65.414 0.039 . 1 . . . . . 57 THR CA . 52472 1 63 . 1 . 1 15 15 THR CB C 13 71.937 0.008 . 1 . . . . . 57 THR CB . 52472 1 64 . 1 . 1 15 15 THR N N 15 121.690 0.034 . 1 . . . . . 57 THR N . 52472 1 65 . 1 . 1 16 16 GLN H H 1 8.591 0.005 . 1 . . . . . 58 GLN H . 52472 1 66 . 1 . 1 16 16 GLN C C 13 176.633 0.000 . 1 . . . . . 58 GLN C . 52472 1 67 . 1 . 1 16 16 GLN CA C 13 56.668 0.029 . 1 . . . . . 58 GLN CA . 52472 1 68 . 1 . 1 16 16 GLN CB C 13 32.827 0.002 . 1 . . . . . 58 GLN CB . 52472 1 69 . 1 . 1 16 16 GLN N N 15 126.338 0.069 . 1 . . . . . 58 GLN N . 52472 1 70 . 1 . 1 17 17 HIS H H 1 8.345 0.001 . 1 . . . . . 59 HIS H . 52472 1 71 . 1 . 1 17 17 HIS C C 13 178.839 0.000 . 1 . . . . . 59 HIS C . 52472 1 72 . 1 . 1 17 17 HIS CA C 13 58.996 0.001 . 1 . . . . . 59 HIS CA . 52472 1 73 . 1 . 1 17 17 HIS CB C 13 33.344 0.012 . 1 . . . . . 59 HIS CB . 52472 1 74 . 1 . 1 17 17 HIS N N 15 123.864 0.069 . 1 . . . . . 59 HIS N . 52472 1 75 . 1 . 1 18 18 GLY H H 1 7.706 0.001 . 1 . . . . . 60 GLY H . 52472 1 76 . 1 . 1 18 18 GLY C C 13 176.847 0.000 . 1 . . . . . 60 GLY C . 52472 1 77 . 1 . 1 18 18 GLY CA C 13 47.048 0.009 . 1 . . . . . 60 GLY CA . 52472 1 78 . 1 . 1 18 18 GLY N N 15 108.370 0.040 . 1 . . . . . 60 GLY N . 52472 1 79 . 1 . 1 19 19 LYS H H 1 8.489 0.009 . 1 . . . . . 61 LYS H . 52472 1 80 . 1 . 1 19 19 LYS C C 13 179.784 0.000 . 1 . . . . . 61 LYS C . 52472 1 81 . 1 . 1 19 19 LYS CA C 13 58.906 0.000 . 1 . . . . . 61 LYS CA . 52472 1 82 . 1 . 1 19 19 LYS CB C 13 35.759 0.003 . 1 . . . . . 61 LYS CB . 52472 1 83 . 1 . 1 19 19 LYS N N 15 117.789 0.270 . 1 . . . . . 61 LYS N . 52472 1 84 . 1 . 1 20 20 GLU H H 1 8.012 0.003 . 1 . . . . . 62 GLU H . 52472 1 85 . 1 . 1 20 20 GLU C C 13 178.301 0.000 . 1 . . . . . 62 GLU C . 52472 1 86 . 1 . 1 20 20 GLU CA C 13 58.922 0.005 . 1 . . . . . 62 GLU CA . 52472 1 87 . 1 . 1 20 20 GLU CB C 13 33.318 0.003 . 1 . . . . . 62 GLU CB . 52472 1 88 . 1 . 1 20 20 GLU N N 15 120.575 0.040 . 1 . . . . . 62 GLU N . 52472 1 89 . 1 . 1 21 21 ASP H H 1 8.290 0.002 . 1 . . . . . 63 ASP H . 52472 1 90 . 1 . 1 21 21 ASP C C 13 175.570 0.000 . 1 . . . . . 63 ASP C . 52472 1 91 . 1 . 1 21 21 ASP CA C 13 56.643 0.007 . 1 . . . . . 63 ASP CA . 52472 1 92 . 1 . 1 21 21 ASP CB C 13 44.278 0.009 . 1 . . . . . 63 ASP CB . 52472 1 93 . 1 . 1 21 21 ASP N N 15 119.814 0.046 . 1 . . . . . 63 ASP N . 52472 1 94 . 1 . 1 22 22 LEU H H 1 5.764 0.007 . 1 . . . . . 64 LEU H . 52472 1 95 . 1 . 1 22 22 LEU C C 13 178.210 0.000 . 1 . . . . . 64 LEU C . 52472 1 96 . 1 . 1 22 22 LEU CA C 13 57.295 0.000 . 1 . . . . . 64 LEU CA . 52472 1 97 . 1 . 1 22 22 LEU CB C 13 41.857 0.011 . 1 . . . . . 64 LEU CB . 52472 1 98 . 1 . 1 22 22 LEU N N 15 120.593 0.038 . 1 . . . . . 64 LEU N . 52472 1 99 . 1 . 1 23 23 LYS H H 1 5.733 0.008 . 1 . . . . . 65 LYS H . 52472 1 100 . 1 . 1 23 23 LYS C C 13 176.118 0.000 . 1 . . . . . 65 LYS C . 52472 1 101 . 1 . 1 23 23 LYS CA C 13 57.985 0.096 . 1 . . . . . 65 LYS CA . 52472 1 102 . 1 . 1 23 23 LYS CB C 13 37.759 0.033 . 1 . . . . . 65 LYS CB . 52472 1 103 . 1 . 1 23 23 LYS N N 15 120.043 0.133 . 1 . . . . . 65 LYS N . 52472 1 104 . 1 . 1 24 24 PHE H H 1 8.158 0.003 . 1 . . . . . 66 PHE H . 52472 1 105 . 1 . 1 24 24 PHE C C 13 179.119 0.000 . 1 . . . . . 66 PHE C . 52472 1 106 . 1 . 1 24 24 PHE CA C 13 59.847 0.008 . 1 . . . . . 66 PHE CA . 52472 1 107 . 1 . 1 24 24 PHE CB C 13 46.426 0.026 . 1 . . . . . 66 PHE CB . 52472 1 108 . 1 . 1 24 24 PHE N N 15 118.795 0.052 . 1 . . . . . 66 PHE N . 52472 1 109 . 1 . 1 25 25 SER H H 1 9.309 0.007 . 1 . . . . . 67 SER H . 52472 1 110 . 1 . 1 25 25 SER C C 13 175.886 0.000 . 1 . . . . . 67 SER C . 52472 1 111 . 1 . 1 25 25 SER CA C 13 61.393 0.001 . 1 . . . . . 67 SER CA . 52472 1 112 . 1 . 1 25 25 SER CB C 13 66.306 0.006 . 1 . . . . . 67 SER CB . 52472 1 113 . 1 . 1 25 25 SER N N 15 119.567 0.055 . 1 . . . . . 67 SER N . 52472 1 114 . 1 . 1 26 26 ARG H H 1 8.492 0.003 . 1 . . . . . 68 ARG H . 52472 1 115 . 1 . 1 26 26 ARG C C 13 180.251 0.000 . 1 . . . . . 68 ARG C . 52472 1 116 . 1 . 1 26 26 ARG CA C 13 61.261 0.001 . 1 . . . . . 68 ARG CA . 52472 1 117 . 1 . 1 26 26 ARG CB C 13 32.483 0.002 . 1 . . . . . 68 ARG CB . 52472 1 118 . 1 . 1 26 26 ARG N N 15 122.427 0.049 . 1 . . . . . 68 ARG N . 52472 1 119 . 1 . 1 27 27 GLY H H 1 8.986 0.003 . 1 . . . . . 69 GLY H . 52472 1 120 . 1 . 1 27 27 GLY C C 13 177.452 0.000 . 1 . . . . . 69 GLY C . 52472 1 121 . 1 . 1 27 27 GLY CA C 13 47.952 0.002 . 1 . . . . . 69 GLY CA . 52472 1 122 . 1 . 1 27 27 GLY N N 15 115.836 0.059 . 1 . . . . . 69 GLY N . 52472 1 123 . 1 . 1 28 28 GLN H H 1 8.203 0.002 . 1 . . . . . 70 GLN H . 52472 1 124 . 1 . 1 28 28 GLN C C 13 178.543 0.000 . 1 . . . . . 70 GLN C . 52472 1 125 . 1 . 1 28 28 GLN CA C 13 57.526 0.000 . 1 . . . . . 70 GLN CA . 52472 1 126 . 1 . 1 28 28 GLN CB C 13 33.667 0.020 . 1 . . . . . 70 GLN CB . 52472 1 127 . 1 . 1 28 28 GLN N N 15 119.321 0.074 . 1 . . . . . 70 GLN N . 52472 1 128 . 1 . 1 29 29 GLY H H 1 8.357 0.003 . 1 . . . . . 71 GLY H . 52472 1 129 . 1 . 1 29 29 GLY C C 13 175.048 0.000 . 1 . . . . . 71 GLY C . 52472 1 130 . 1 . 1 29 29 GLY CA C 13 46.583 0.021 . 1 . . . . . 71 GLY CA . 52472 1 131 . 1 . 1 29 29 GLY N N 15 102.365 0.038 . 1 . . . . . 71 GLY N . 52472 1 132 . 1 . 1 30 30 VAL H H 1 7.414 0.001 . 1 . . . . . 72 VAL H . 52472 1 133 . 1 . 1 30 30 VAL CA C 13 63.065 0.000 . 1 . . . . . 72 VAL CA . 52472 1 134 . 1 . 1 30 30 VAL CB C 13 33.785 0.000 . 1 . . . . . 72 VAL CB . 52472 1 135 . 1 . 1 30 30 VAL N N 15 122.808 0.043 . 1 . . . . . 72 VAL N . 52472 1 136 . 1 . 1 31 31 PRO C C 13 177.911 0.000 . 1 . . . . . 73 PRO C . 52472 1 137 . 1 . 1 31 31 PRO CA C 13 65.775 0.000 . 1 . . . . . 73 PRO CA . 52472 1 138 . 1 . 1 31 31 PRO CB C 13 34.920 0.000 . 1 . . . . . 73 PRO CB . 52472 1 139 . 1 . 1 32 32 ILE H H 1 7.946 0.001 . 1 . . . . . 74 ILE H . 52472 1 140 . 1 . 1 32 32 ILE C C 13 179.663 0.000 . 1 . . . . . 74 ILE C . 52472 1 141 . 1 . 1 32 32 ILE CA C 13 64.889 0.067 . 1 . . . . . 74 ILE CA . 52472 1 142 . 1 . 1 32 32 ILE CB C 13 41.172 0.003 . 1 . . . . . 74 ILE CB . 52472 1 143 . 1 . 1 32 32 ILE N N 15 118.910 0.042 . 1 . . . . . 74 ILE N . 52472 1 144 . 1 . 1 33 33 ASN H H 1 8.849 0.004 . 1 . . . . . 75 ASN H . 52472 1 145 . 1 . 1 33 33 ASN C C 13 179.496 0.000 . 1 . . . . . 75 ASN C . 52472 1 146 . 1 . 1 33 33 ASN CA C 13 54.173 0.043 . 1 . . . . . 75 ASN CA . 52472 1 147 . 1 . 1 33 33 ASN CB C 13 41.852 0.008 . 1 . . . . . 75 ASN CB . 52472 1 148 . 1 . 1 33 33 ASN N N 15 124.199 0.061 . 1 . . . . . 75 ASN N . 52472 1 149 . 1 . 1 34 34 THR H H 1 9.197 0.004 . 1 . . . . . 76 THR H . 52472 1 150 . 1 . 1 34 34 THR C C 13 177.497 0.000 . 1 . . . . . 76 THR C . 52472 1 151 . 1 . 1 34 34 THR CA C 13 67.229 0.004 . 1 . . . . . 76 THR CA . 52472 1 152 . 1 . 1 34 34 THR CB C 13 70.997 0.011 . 1 . . . . . 76 THR CB . 52472 1 153 . 1 . 1 34 34 THR N N 15 120.121 0.131 . 1 . . . . . 76 THR N . 52472 1 154 . 1 . 1 35 35 ASN H H 1 7.730 0.001 . 1 . . . . . 77 ASN H . 52472 1 155 . 1 . 1 35 35 ASN C C 13 176.205 0.000 . 1 . . . . . 77 ASN C . 52472 1 156 . 1 . 1 35 35 ASN CA C 13 55.628 0.009 . 1 . . . . . 77 ASN CA . 52472 1 157 . 1 . 1 35 35 ASN CB C 13 40.695 0.009 . 1 . . . . . 77 ASN CB . 52472 1 158 . 1 . 1 35 35 ASN N N 15 119.147 0.038 . 1 . . . . . 77 ASN N . 52472 1 159 . 1 . 1 36 36 SER H H 1 7.624 0.001 . 1 . . . . . 78 SER H . 52472 1 160 . 1 . 1 36 36 SER C C 13 175.178 0.000 . 1 . . . . . 78 SER C . 52472 1 161 . 1 . 1 36 36 SER CA C 13 60.287 0.002 . 1 . . . . . 78 SER CA . 52472 1 162 . 1 . 1 36 36 SER CB C 13 68.672 0.000 . 1 . . . . . 78 SER CB . 52472 1 163 . 1 . 1 36 36 SER N N 15 113.200 0.040 . 1 . . . . . 78 SER N . 52472 1 164 . 1 . 1 37 37 SER H H 1 9.549 0.002 . 1 . . . . . 79 SER H . 52472 1 165 . 1 . 1 37 37 SER CA C 13 59.551 0.000 . 1 . . . . . 79 SER CA . 52472 1 166 . 1 . 1 37 37 SER CB C 13 67.080 0.000 . 1 . . . . . 79 SER CB . 52472 1 167 . 1 . 1 37 37 SER N N 15 119.205 0.038 . 1 . . . . . 79 SER N . 52472 1 168 . 1 . 1 38 38 PRO C C 13 180.990 0.000 . 1 . . . . . 80 PRO C . 52472 1 169 . 1 . 1 38 38 PRO CA C 13 69.033 0.000 . 1 . . . . . 80 PRO CA . 52472 1 170 . 1 . 1 38 38 PRO CB C 13 34.367 0.000 . 1 . . . . . 80 PRO CB . 52472 1 171 . 1 . 1 39 39 ASP H H 1 8.094 0.003 . 1 . . . . . 81 ASP H . 52472 1 172 . 1 . 1 39 39 ASP C C 13 180.278 0.000 . 1 . . . . . 81 ASP C . 52472 1 173 . 1 . 1 39 39 ASP CA C 13 59.435 0.000 . 1 . . . . . 81 ASP CA . 52472 1 174 . 1 . 1 39 39 ASP CB C 13 43.839 0.019 . 1 . . . . . 81 ASP CB . 52472 1 175 . 1 . 1 39 39 ASP N N 15 115.073 0.058 . 1 . . . . . 81 ASP N . 52472 1 176 . 1 . 1 40 40 ASP H H 1 8.023 0.001 . 1 . . . . . 82 ASP H . 52472 1 177 . 1 . 1 40 40 ASP C C 13 179.326 0.000 . 1 . . . . . 82 ASP C . 52472 1 178 . 1 . 1 40 40 ASP CA C 13 58.186 0.021 . 1 . . . . . 82 ASP CA . 52472 1 179 . 1 . 1 40 40 ASP CB C 13 45.612 0.014 . 1 . . . . . 82 ASP CB . 52472 1 180 . 1 . 1 40 40 ASP N N 15 114.678 0.037 . 1 . . . . . 82 ASP N . 52472 1 181 . 1 . 1 41 41 GLN H H 1 6.813 0.003 . 1 . . . . . 83 GLN H . 52472 1 182 . 1 . 1 41 41 GLN C C 13 174.750 0.000 . 1 . . . . . 83 GLN C . 52472 1 183 . 1 . 1 41 41 GLN CA C 13 57.802 0.010 . 1 . . . . . 83 GLN CA . 52472 1 184 . 1 . 1 41 41 GLN CB C 13 28.582 0.002 . 1 . . . . . 83 GLN CB . 52472 1 185 . 1 . 1 41 41 GLN N N 15 114.001 0.035 . 1 . . . . . 83 GLN N . 52472 1 186 . 1 . 1 42 42 ILE H H 1 9.179 0.001 . 1 . . . . . 84 ILE H . 52472 1 187 . 1 . 1 42 42 ILE C C 13 177.330 0.000 . 1 . . . . . 84 ILE C . 52472 1 188 . 1 . 1 42 42 ILE CA C 13 62.615 0.011 . 1 . . . . . 84 ILE CA . 52472 1 189 . 1 . 1 42 42 ILE CB C 13 41.844 0.039 . 1 . . . . . 84 ILE CB . 52472 1 190 . 1 . 1 42 42 ILE N N 15 122.844 0.045 . 1 . . . . . 84 ILE N . 52472 1 191 . 1 . 1 43 43 GLY H H 1 9.660 0.001 . 1 . . . . . 85 GLY H . 52472 1 192 . 1 . 1 43 43 GLY C C 13 179.319 0.000 . 1 . . . . . 85 GLY C . 52472 1 193 . 1 . 1 43 43 GLY CA C 13 50.145 0.006 . 1 . . . . . 85 GLY CA . 52472 1 194 . 1 . 1 43 43 GLY N N 15 113.291 0.046 . 1 . . . . . 85 GLY N . 52472 1 195 . 1 . 1 44 44 TYR H H 1 8.455 0.007 . 1 . . . . . 86 TYR H . 52472 1 196 . 1 . 1 44 44 TYR C C 13 176.284 0.000 . 1 . . . . . 86 TYR C . 52472 1 197 . 1 . 1 44 44 TYR CA C 13 56.534 0.017 . 1 . . . . . 86 TYR CA . 52472 1 198 . 1 . 1 44 44 TYR CB C 13 42.405 0.001 . 1 . . . . . 86 TYR CB . 52472 1 199 . 1 . 1 44 44 TYR N N 15 117.031 0.127 . 1 . . . . . 86 TYR N . 52472 1 200 . 1 . 1 45 45 TYR H H 1 9.194 0.001 . 1 . . . . . 87 TYR H . 52472 1 201 . 1 . 1 45 45 TYR C C 13 178.630 0.000 . 1 . . . . . 87 TYR C . 52472 1 202 . 1 . 1 45 45 TYR CA C 13 59.656 0.004 . 1 . . . . . 87 TYR CA . 52472 1 203 . 1 . 1 45 45 TYR CB C 13 45.123 0.000 . 1 . . . . . 87 TYR CB . 52472 1 204 . 1 . 1 45 45 TYR N N 15 115.603 0.042 . 1 . . . . . 87 TYR N . 52472 1 205 . 1 . 1 46 46 ARG H H 1 9.749 0.001 . 1 . . . . . 88 ARG H . 52472 1 206 . 1 . 1 46 46 ARG C C 13 178.710 0.000 . 1 . . . . . 88 ARG C . 52472 1 207 . 1 . 1 46 46 ARG CA C 13 56.036 0.001 . 1 . . . . . 88 ARG CA . 52472 1 208 . 1 . 1 46 46 ARG CB C 13 37.311 0.006 . 1 . . . . . 88 ARG CB . 52472 1 209 . 1 . 1 46 46 ARG N N 15 121.602 0.040 . 1 . . . . . 88 ARG N . 52472 1 210 . 1 . 1 47 47 ARG H H 1 8.745 0.002 . 1 . . . . . 89 ARG H . 52472 1 211 . 1 . 1 47 47 ARG C C 13 177.503 0.000 . 1 . . . . . 89 ARG C . 52472 1 212 . 1 . 1 47 47 ARG CA C 13 59.095 0.006 . 1 . . . . . 89 ARG CA . 52472 1 213 . 1 . 1 47 47 ARG CB C 13 32.186 0.026 . 1 . . . . . 89 ARG CB . 52472 1 214 . 1 . 1 47 47 ARG N N 15 132.195 0.066 . 1 . . . . . 89 ARG N . 52472 1 215 . 1 . 1 48 48 ALA H H 1 9.500 0.002 . 1 . . . . . 90 ALA H . 52472 1 216 . 1 . 1 48 48 ALA C C 13 179.835 0.000 . 1 . . . . . 90 ALA C . 52472 1 217 . 1 . 1 48 48 ALA CA C 13 54.298 0.056 . 1 . . . . . 90 ALA CA . 52472 1 218 . 1 . 1 48 48 ALA CB C 13 23.369 0.016 . 1 . . . . . 90 ALA CB . 52472 1 219 . 1 . 1 48 48 ALA N N 15 131.555 0.051 . 1 . . . . . 90 ALA N . 52472 1 220 . 1 . 1 49 49 THR H H 1 8.393 0.004 . 1 . . . . . 91 THR H . 52472 1 221 . 1 . 1 49 49 THR C C 13 176.941 0.000 . 1 . . . . . 91 THR C . 52472 1 222 . 1 . 1 49 49 THR CA C 13 64.013 0.016 . 1 . . . . . 91 THR CA . 52472 1 223 . 1 . 1 49 49 THR CB C 13 72.862 0.007 . 1 . . . . . 91 THR CB . 52472 1 224 . 1 . 1 49 49 THR N N 15 116.296 0.062 . 1 . . . . . 91 THR N . 52472 1 225 . 1 . 1 50 50 ARG H H 1 8.751 0.003 . 1 . . . . . 92 ARG H . 52472 1 226 . 1 . 1 50 50 ARG C C 13 177.090 0.000 . 1 . . . . . 92 ARG C . 52472 1 227 . 1 . 1 50 50 ARG CA C 13 58.380 0.005 . 1 . . . . . 92 ARG CA . 52472 1 228 . 1 . 1 50 50 ARG CB C 13 35.422 0.007 . 1 . . . . . 92 ARG CB . 52472 1 229 . 1 . 1 50 50 ARG N N 15 124.209 0.066 . 1 . . . . . 92 ARG N . 52472 1 230 . 1 . 1 51 51 ARG H H 1 8.413 0.002 . 1 . . . . . 93 ARG H . 52472 1 231 . 1 . 1 51 51 ARG C C 13 178.339 0.000 . 1 . . . . . 93 ARG C . 52472 1 232 . 1 . 1 51 51 ARG CA C 13 58.039 0.004 . 1 . . . . . 93 ARG CA . 52472 1 233 . 1 . 1 51 51 ARG CB C 13 35.125 0.000 . 1 . . . . . 93 ARG CB . 52472 1 234 . 1 . 1 51 51 ARG N N 15 123.062 0.045 . 1 . . . . . 93 ARG N . 52472 1 235 . 1 . 1 52 52 ILE H H 1 8.626 0.004 . 1 . . . . . 94 ILE H . 52472 1 236 . 1 . 1 52 52 ILE C C 13 177.084 0.000 . 1 . . . . . 94 ILE C . 52472 1 237 . 1 . 1 52 52 ILE CA C 13 62.278 0.017 . 1 . . . . . 94 ILE CA . 52472 1 238 . 1 . 1 52 52 ILE CB C 13 44.041 0.009 . 1 . . . . . 94 ILE CB . 52472 1 239 . 1 . 1 52 52 ILE N N 15 120.560 0.029 . 1 . . . . . 94 ILE N . 52472 1 240 . 1 . 1 53 53 ARG H H 1 8.518 0.003 . 1 . . . . . 95 ARG H . 52472 1 241 . 1 . 1 53 53 ARG C C 13 179.638 0.000 . 1 . . . . . 95 ARG C . 52472 1 242 . 1 . 1 53 53 ARG CA C 13 59.043 0.013 . 1 . . . . . 95 ARG CA . 52472 1 243 . 1 . 1 53 53 ARG CB C 13 33.384 0.011 . 1 . . . . . 95 ARG CB . 52472 1 244 . 1 . 1 53 53 ARG N N 15 125.021 0.057 . 1 . . . . . 95 ARG N . 52472 1 245 . 1 . 1 54 54 GLY H H 1 8.685 0.002 . 1 . . . . . 96 GLY H . 52472 1 246 . 1 . 1 54 54 GLY C C 13 178.147 0.000 . 1 . . . . . 96 GLY C . 52472 1 247 . 1 . 1 54 54 GLY CA C 13 47.182 0.000 . 1 . . . . . 96 GLY CA . 52472 1 248 . 1 . 1 54 54 GLY N N 15 112.920 0.049 . 1 . . . . . 96 GLY N . 52472 1 249 . 1 . 1 55 55 GLY H H 1 8.712 0.007 . 1 . . . . . 97 GLY H . 52472 1 250 . 1 . 1 55 55 GLY C C 13 176.903 0.000 . 1 . . . . . 97 GLY C . 52472 1 251 . 1 . 1 55 55 GLY CA C 13 49.061 0.007 . 1 . . . . . 97 GLY CA . 52472 1 252 . 1 . 1 55 55 GLY N N 15 109.109 0.047 . 1 . . . . . 97 GLY N . 52472 1 253 . 1 . 1 56 56 ASP H H 1 8.140 0.001 . 1 . . . . . 98 ASP H . 52472 1 254 . 1 . 1 56 56 ASP C C 13 179.723 0.000 . 1 . . . . . 98 ASP C . 52472 1 255 . 1 . 1 56 56 ASP CA C 13 55.981 0.009 . 1 . . . . . 98 ASP CA . 52472 1 256 . 1 . 1 56 56 ASP CB C 13 42.995 0.022 . 1 . . . . . 98 ASP CB . 52472 1 257 . 1 . 1 56 56 ASP N N 15 118.169 0.039 . 1 . . . . . 98 ASP N . 52472 1 258 . 1 . 1 57 57 GLY H H 1 8.194 0.000 . 1 . . . . . 99 GLY H . 52472 1 259 . 1 . 1 57 57 GLY C C 13 176.782 0.000 . 1 . . . . . 99 GLY C . 52472 1 260 . 1 . 1 57 57 GLY CA C 13 48.128 0.017 . 1 . . . . . 99 GLY CA . 52472 1 261 . 1 . 1 57 57 GLY N N 15 108.047 0.052 . 1 . . . . . 99 GLY N . 52472 1 262 . 1 . 1 58 58 LYS H H 1 7.931 0.001 . 1 . . . . . 100 LYS H . 52472 1 263 . 1 . 1 58 58 LYS C C 13 179.710 0.000 . 1 . . . . . 100 LYS C . 52472 1 264 . 1 . 1 58 58 LYS CA C 13 58.288 0.004 . 1 . . . . . 100 LYS CA . 52472 1 265 . 1 . 1 58 58 LYS CB C 13 35.587 0.069 . 1 . . . . . 100 LYS CB . 52472 1 266 . 1 . 1 58 58 LYS N N 15 120.652 0.040 . 1 . . . . . 100 LYS N . 52472 1 267 . 1 . 1 59 59 MET H H 1 8.616 0.005 . 1 . . . . . 101 MET H . 52472 1 268 . 1 . 1 59 59 MET C C 13 179.009 0.000 . 1 . . . . . 101 MET C . 52472 1 269 . 1 . 1 59 59 MET CA C 13 57.625 0.001 . 1 . . . . . 101 MET CA . 52472 1 270 . 1 . 1 59 59 MET CB C 13 34.452 0.004 . 1 . . . . . 101 MET CB . 52472 1 271 . 1 . 1 59 59 MET N N 15 121.332 0.034 . 1 . . . . . 101 MET N . 52472 1 272 . 1 . 1 60 60 LYS H H 1 8.927 0.004 . 1 . . . . . 102 LYS H . 52472 1 273 . 1 . 1 60 60 LYS C C 13 177.725 0.000 . 1 . . . . . 102 LYS C . 52472 1 274 . 1 . 1 60 60 LYS CA C 13 57.811 0.000 . 1 . . . . . 102 LYS CA . 52472 1 275 . 1 . 1 60 60 LYS CB C 13 37.172 0.020 . 1 . . . . . 102 LYS CB . 52472 1 276 . 1 . 1 60 60 LYS N N 15 122.983 0.061 . 1 . . . . . 102 LYS N . 52472 1 277 . 1 . 1 61 61 ASP H H 1 8.413 0.004 . 1 . . . . . 103 ASP H . 52472 1 278 . 1 . 1 61 61 ASP C C 13 179.010 0.000 . 1 . . . . . 103 ASP C . 52472 1 279 . 1 . 1 61 61 ASP CA C 13 57.258 0.000 . 1 . . . . . 103 ASP CA . 52472 1 280 . 1 . 1 61 61 ASP CB C 13 44.180 0.004 . 1 . . . . . 103 ASP CB . 52472 1 281 . 1 . 1 61 61 ASP N N 15 121.977 0.029 . 1 . . . . . 103 ASP N . 52472 1 282 . 1 . 1 62 62 LEU H H 1 8.357 0.002 . 1 . . . . . 104 LEU H . 52472 1 283 . 1 . 1 62 62 LEU C C 13 179.847 0.000 . 1 . . . . . 104 LEU C . 52472 1 284 . 1 . 1 62 62 LEU CA C 13 56.392 0.005 . 1 . . . . . 104 LEU CA . 52472 1 285 . 1 . 1 62 62 LEU CB C 13 45.291 0.003 . 1 . . . . . 104 LEU CB . 52472 1 286 . 1 . 1 62 62 LEU N N 15 123.166 0.040 . 1 . . . . . 104 LEU N . 52472 1 287 . 1 . 1 63 63 SER H H 1 8.308 0.002 . 1 . . . . . 105 SER H . 52472 1 288 . 1 . 1 63 63 SER CA C 13 60.399 0.000 . 1 . . . . . 105 SER CA . 52472 1 289 . 1 . 1 63 63 SER CB C 13 65.243 0.000 . 1 . . . . . 105 SER CB . 52472 1 290 . 1 . 1 63 63 SER N N 15 117.942 0.041 . 1 . . . . . 105 SER N . 52472 1 291 . 1 . 1 64 64 PRO C C 13 177.593 0.000 . 1 . . . . . 106 PRO C . 52472 1 292 . 1 . 1 64 64 PRO CA C 13 65.972 0.000 . 1 . . . . . 106 PRO CA . 52472 1 293 . 1 . 1 64 64 PRO CB C 13 35.124 0.000 . 1 . . . . . 106 PRO CB . 52472 1 294 . 1 . 1 65 65 ARG H H 1 8.162 0.006 . 1 . . . . . 107 ARG H . 52472 1 295 . 1 . 1 65 65 ARG C C 13 176.824 0.000 . 1 . . . . . 107 ARG C . 52472 1 296 . 1 . 1 65 65 ARG CA C 13 57.497 0.000 . 1 . . . . . 107 ARG CA . 52472 1 297 . 1 . 1 65 65 ARG CB C 13 37.622 0.007 . 1 . . . . . 107 ARG CB . 52472 1 298 . 1 . 1 65 65 ARG N N 15 119.948 0.041 . 1 . . . . . 107 ARG N . 52472 1 299 . 1 . 1 66 66 TRP H H 1 9.328 0.001 . 1 . . . . . 108 TRP H . 52472 1 300 . 1 . 1 66 66 TRP C C 13 177.798 0.000 . 1 . . . . . 108 TRP C . 52472 1 301 . 1 . 1 66 66 TRP CA C 13 58.195 0.007 . 1 . . . . . 108 TRP CA . 52472 1 302 . 1 . 1 66 66 TRP CB C 13 33.761 0.014 . 1 . . . . . 108 TRP CB . 52472 1 303 . 1 . 1 66 66 TRP N N 15 121.405 0.045 . 1 . . . . . 108 TRP N . 52472 1 304 . 1 . 1 67 67 TYR H H 1 8.593 0.001 . 1 . . . . . 109 TYR H . 52472 1 305 . 1 . 1 67 67 TYR C C 13 177.969 0.000 . 1 . . . . . 109 TYR C . 52472 1 306 . 1 . 1 67 67 TYR CA C 13 58.917 0.008 . 1 . . . . . 109 TYR CA . 52472 1 307 . 1 . 1 67 67 TYR CB C 13 45.715 0.001 . 1 . . . . . 109 TYR CB . 52472 1 308 . 1 . 1 67 67 TYR N N 15 119.714 0.043 . 1 . . . . . 109 TYR N . 52472 1 309 . 1 . 1 68 68 PHE H H 1 9.485 0.002 . 1 . . . . . 110 PHE H . 52472 1 310 . 1 . 1 68 68 PHE C C 13 177.809 0.000 . 1 . . . . . 110 PHE C . 52472 1 311 . 1 . 1 68 68 PHE CA C 13 59.517 0.002 . 1 . . . . . 110 PHE CA . 52472 1 312 . 1 . 1 68 68 PHE CB C 13 42.400 0.003 . 1 . . . . . 110 PHE CB . 52472 1 313 . 1 . 1 68 68 PHE N N 15 121.407 0.046 . 1 . . . . . 110 PHE N . 52472 1 314 . 1 . 1 69 69 TYR H H 1 8.306 0.001 . 1 . . . . . 111 TYR H . 52472 1 315 . 1 . 1 69 69 TYR C C 13 174.517 0.000 . 1 . . . . . 111 TYR C . 52472 1 316 . 1 . 1 69 69 TYR CA C 13 59.792 0.003 . 1 . . . . . 111 TYR CA . 52472 1 317 . 1 . 1 69 69 TYR CB C 13 43.245 0.006 . 1 . . . . . 111 TYR CB . 52472 1 318 . 1 . 1 69 69 TYR N N 15 128.303 0.056 . 1 . . . . . 111 TYR N . 52472 1 319 . 1 . 1 70 70 TYR H H 1 6.862 0.002 . 1 . . . . . 112 TYR H . 52472 1 320 . 1 . 1 70 70 TYR C C 13 179.458 0.000 . 1 . . . . . 112 TYR C . 52472 1 321 . 1 . 1 70 70 TYR CA C 13 62.804 0.002 . 1 . . . . . 112 TYR CA . 52472 1 322 . 1 . 1 70 70 TYR CB C 13 42.153 0.003 . 1 . . . . . 112 TYR CB . 52472 1 323 . 1 . 1 70 70 TYR N N 15 116.188 0.047 . 1 . . . . . 112 TYR N . 52472 1 324 . 1 . 1 71 71 LEU H H 1 9.084 0.001 . 1 . . . . . 113 LEU H . 52472 1 325 . 1 . 1 71 71 LEU C C 13 178.966 0.000 . 1 . . . . . 113 LEU C . 52472 1 326 . 1 . 1 71 71 LEU CA C 13 59.692 0.008 . 1 . . . . . 113 LEU CA . 52472 1 327 . 1 . 1 71 71 LEU CB C 13 47.929 0.004 . 1 . . . . . 113 LEU CB . 52472 1 328 . 1 . 1 71 71 LEU N N 15 124.727 0.037 . 1 . . . . . 113 LEU N . 52472 1 329 . 1 . 1 72 72 GLY H H 1 9.920 0.001 . 1 . . . . . 114 GLY H . 52472 1 330 . 1 . 1 72 72 GLY C C 13 176.251 0.000 . 1 . . . . . 114 GLY C . 52472 1 331 . 1 . 1 72 72 GLY CA C 13 48.779 0.058 . 1 . . . . . 114 GLY CA . 52472 1 332 . 1 . 1 72 72 GLY N N 15 114.208 0.044 . 1 . . . . . 114 GLY N . 52472 1 333 . 1 . 1 73 73 THR H H 1 8.176 0.001 . 1 . . . . . 115 THR H . 52472 1 334 . 1 . 1 73 73 THR C C 13 177.237 0.000 . 1 . . . . . 115 THR C . 52472 1 335 . 1 . 1 73 73 THR CA C 13 61.917 0.009 . 1 . . . . . 115 THR CA . 52472 1 336 . 1 . 1 73 73 THR CB C 13 76.317 0.018 . 1 . . . . . 115 THR CB . 52472 1 337 . 1 . 1 73 73 THR N N 15 108.722 0.037 . 1 . . . . . 115 THR N . 52472 1 338 . 1 . 1 74 74 GLY H H 1 9.155 0.003 . 1 . . . . . 116 GLY H . 52472 1 339 . 1 . 1 74 74 GLY CA C 13 48.433 0.000 . 1 . . . . . 116 GLY CA . 52472 1 340 . 1 . 1 74 74 GLY N N 15 107.014 0.040 . 1 . . . . . 116 GLY N . 52472 1 341 . 1 . 1 75 75 PRO C C 13 179.986 0.000 . 1 . . . . . 117 PRO C . 52472 1 342 . 1 . 1 75 75 PRO CA C 13 67.255 0.000 . 1 . . . . . 117 PRO CA . 52472 1 343 . 1 . 1 75 75 PRO CB C 13 34.839 0.000 . 1 . . . . . 117 PRO CB . 52472 1 344 . 1 . 1 76 76 GLU H H 1 7.648 0.002 . 1 . . . . . 118 GLU H . 52472 1 345 . 1 . 1 76 76 GLU C C 13 179.706 0.000 . 1 . . . . . 118 GLU C . 52472 1 346 . 1 . 1 76 76 GLU CA C 13 55.358 0.004 . 1 . . . . . 118 GLU CA . 52472 1 347 . 1 . 1 76 76 GLU CB C 13 28.235 0.006 . 1 . . . . . 118 GLU CB . 52472 1 348 . 1 . 1 76 76 GLU N N 15 114.642 0.044 . 1 . . . . . 118 GLU N . 52472 1 349 . 1 . 1 77 77 ALA H H 1 7.016 0.001 . 1 . . . . . 119 ALA H . 52472 1 350 . 1 . 1 77 77 ALA C C 13 180.044 0.000 . 1 . . . . . 119 ALA C . 52472 1 351 . 1 . 1 77 77 ALA CA C 13 58.056 0.006 . 1 . . . . . 119 ALA CA . 52472 1 352 . 1 . 1 77 77 ALA CB C 13 21.259 0.037 . 1 . . . . . 119 ALA CB . 52472 1 353 . 1 . 1 77 77 ALA N N 15 122.939 0.048 . 1 . . . . . 119 ALA N . 52472 1 354 . 1 . 1 78 78 GLY H H 1 8.273 0.001 . 1 . . . . . 120 GLY H . 52472 1 355 . 1 . 1 78 78 GLY C C 13 177.411 0.000 . 1 . . . . . 120 GLY C . 52472 1 356 . 1 . 1 78 78 GLY CA C 13 47.484 0.001 . 1 . . . . . 120 GLY CA . 52472 1 357 . 1 . 1 78 78 GLY N N 15 101.005 0.095 . 1 . . . . . 120 GLY N . 52472 1 358 . 1 . 1 79 79 LEU H H 1 7.558 0.001 . 1 . . . . . 121 LEU H . 52472 1 359 . 1 . 1 79 79 LEU CA C 13 54.899 0.000 . 1 . . . . . 121 LEU CA . 52472 1 360 . 1 . 1 79 79 LEU CB C 13 45.016 0.000 . 1 . . . . . 121 LEU CB . 52472 1 361 . 1 . 1 79 79 LEU N N 15 122.934 0.041 . 1 . . . . . 121 LEU N . 52472 1 362 . 1 . 1 80 80 PRO C C 13 176.897 0.000 . 1 . . . . . 122 PRO C . 52472 1 363 . 1 . 1 80 80 PRO CA C 13 63.967 0.000 . 1 . . . . . 122 PRO CA . 52472 1 364 . 1 . 1 80 80 PRO CB C 13 34.533 0.000 . 1 . . . . . 122 PRO CB . 52472 1 365 . 1 . 1 81 81 TYR H H 1 8.510 0.003 . 1 . . . . . 123 TYR H . 52472 1 366 . 1 . 1 81 81 TYR C C 13 179.750 0.000 . 1 . . . . . 123 TYR C . 52472 1 367 . 1 . 1 81 81 TYR CA C 13 62.036 0.017 . 1 . . . . . 123 TYR CA . 52472 1 368 . 1 . 1 81 81 TYR CB C 13 40.408 0.006 . 1 . . . . . 123 TYR CB . 52472 1 369 . 1 . 1 81 81 TYR N N 15 118.797 0.037 . 1 . . . . . 123 TYR N . 52472 1 370 . 1 . 1 82 82 GLY H H 1 3.046 0.006 . 1 . . . . . 124 GLY H . 52472 1 371 . 1 . 1 82 82 GLY C C 13 176.567 0.000 . 1 . . . . . 124 GLY C . 52472 1 372 . 1 . 1 82 82 GLY CA C 13 47.347 0.022 . 1 . . . . . 124 GLY CA . 52472 1 373 . 1 . 1 82 82 GLY N N 15 112.236 0.023 . 1 . . . . . 124 GLY N . 52472 1 374 . 1 . 1 83 83 ALA H H 1 7.333 0.001 . 1 . . . . . 125 ALA H . 52472 1 375 . 1 . 1 83 83 ALA C C 13 180.584 0.000 . 1 . . . . . 125 ALA C . 52472 1 376 . 1 . 1 83 83 ALA CA C 13 55.825 0.007 . 1 . . . . . 125 ALA CA . 52472 1 377 . 1 . 1 83 83 ALA CB C 13 22.389 0.002 . 1 . . . . . 125 ALA CB . 52472 1 378 . 1 . 1 83 83 ALA N N 15 123.592 0.046 . 1 . . . . . 125 ALA N . 52472 1 379 . 1 . 1 84 84 ASN H H 1 8.774 0.005 . 1 . . . . . 126 ASN H . 52472 1 380 . 1 . 1 84 84 ASN C C 13 177.278 0.000 . 1 . . . . . 126 ASN C . 52472 1 381 . 1 . 1 84 84 ASN CA C 13 56.194 0.093 . 1 . . . . . 126 ASN CA . 52472 1 382 . 1 . 1 84 84 ASN CB C 13 41.750 0.003 . 1 . . . . . 126 ASN CB . 52472 1 383 . 1 . 1 84 84 ASN N N 15 121.763 0.041 . 1 . . . . . 126 ASN N . 52472 1 384 . 1 . 1 85 85 LYS H H 1 8.720 0.006 . 1 . . . . . 127 LYS H . 52472 1 385 . 1 . 1 85 85 LYS C C 13 176.860 0.000 . 1 . . . . . 127 LYS C . 52472 1 386 . 1 . 1 85 85 LYS CA C 13 59.484 0.000 . 1 . . . . . 127 LYS CA . 52472 1 387 . 1 . 1 85 85 LYS CB C 13 37.760 0.012 . 1 . . . . . 127 LYS CB . 52472 1 388 . 1 . 1 85 85 LYS N N 15 127.828 0.058 . 1 . . . . . 127 LYS N . 52472 1 389 . 1 . 1 86 86 ASP H H 1 8.585 0.004 . 1 . . . . . 128 ASP H . 52472 1 390 . 1 . 1 86 86 ASP C C 13 179.684 0.000 . 1 . . . . . 128 ASP C . 52472 1 391 . 1 . 1 86 86 ASP CA C 13 59.245 0.045 . 1 . . . . . 128 ASP CA . 52472 1 392 . 1 . 1 86 86 ASP CB C 13 43.896 0.040 . 1 . . . . . 128 ASP CB . 52472 1 393 . 1 . 1 86 86 ASP N N 15 126.005 0.076 . 1 . . . . . 128 ASP N . 52472 1 394 . 1 . 1 87 87 GLY H H 1 9.116 0.004 . 1 . . . . . 129 GLY H . 52472 1 395 . 1 . 1 87 87 GLY C C 13 174.373 0.000 . 1 . . . . . 129 GLY C . 52472 1 396 . 1 . 1 87 87 GLY CA C 13 48.502 0.002 . 1 . . . . . 129 GLY CA . 52472 1 397 . 1 . 1 87 87 GLY N N 15 113.177 0.047 . 1 . . . . . 129 GLY N . 52472 1 398 . 1 . 1 88 88 ILE H H 1 7.791 0.002 . 1 . . . . . 130 ILE H . 52472 1 399 . 1 . 1 88 88 ILE C C 13 179.365 0.000 . 1 . . . . . 130 ILE C . 52472 1 400 . 1 . 1 88 88 ILE CA C 13 60.495 0.059 . 1 . . . . . 130 ILE CA . 52472 1 401 . 1 . 1 88 88 ILE CB C 13 40.407 0.008 . 1 . . . . . 130 ILE CB . 52472 1 402 . 1 . 1 88 88 ILE N N 15 118.437 0.066 . 1 . . . . . 130 ILE N . 52472 1 403 . 1 . 1 89 89 ILE H H 1 8.908 0.000 . 1 . . . . . 131 ILE H . 52472 1 404 . 1 . 1 89 89 ILE C C 13 177.411 0.000 . 1 . . . . . 131 ILE C . 52472 1 405 . 1 . 1 89 89 ILE CA C 13 61.129 0.080 . 1 . . . . . 131 ILE CA . 52472 1 406 . 1 . 1 89 89 ILE CB C 13 43.836 0.048 . 1 . . . . . 131 ILE CB . 52472 1 407 . 1 . 1 89 89 ILE N N 15 124.328 0.038 . 1 . . . . . 131 ILE N . 52472 1 408 . 1 . 1 90 90 TRP H H 1 8.636 0.003 . 1 . . . . . 132 TRP H . 52472 1 409 . 1 . 1 90 90 TRP C C 13 179.330 0.000 . 1 . . . . . 132 TRP C . 52472 1 410 . 1 . 1 90 90 TRP CA C 13 59.818 0.002 . 1 . . . . . 132 TRP CA . 52472 1 411 . 1 . 1 90 90 TRP CB C 13 33.365 0.000 . 1 . . . . . 132 TRP CB . 52472 1 412 . 1 . 1 90 90 TRP N N 15 125.420 0.041 . 1 . . . . . 132 TRP N . 52472 1 413 . 1 . 1 91 91 VAL H H 1 9.502 0.002 . 1 . . . . . 133 VAL H . 52472 1 414 . 1 . 1 91 91 VAL C C 13 176.621 0.000 . 1 . . . . . 133 VAL C . 52472 1 415 . 1 . 1 91 91 VAL CA C 13 62.093 0.004 . 1 . . . . . 133 VAL CA . 52472 1 416 . 1 . 1 91 91 VAL CB C 13 38.882 0.009 . 1 . . . . . 133 VAL CB . 52472 1 417 . 1 . 1 91 91 VAL N N 15 115.995 0.048 . 1 . . . . . 133 VAL N . 52472 1 418 . 1 . 1 92 92 ALA H H 1 8.550 0.003 . 1 . . . . . 134 ALA H . 52472 1 419 . 1 . 1 92 92 ALA C C 13 179.601 0.000 . 1 . . . . . 134 ALA C . 52472 1 420 . 1 . 1 92 92 ALA CA C 13 55.366 0.005 . 1 . . . . . 134 ALA CA . 52472 1 421 . 1 . 1 92 92 ALA CB C 13 24.461 0.019 . 1 . . . . . 134 ALA CB . 52472 1 422 . 1 . 1 92 92 ALA N N 15 119.817 0.048 . 1 . . . . . 134 ALA N . 52472 1 423 . 1 . 1 93 93 THR H H 1 8.260 0.003 . 1 . . . . . 135 THR H . 52472 1 424 . 1 . 1 93 93 THR C C 13 177.804 0.000 . 1 . . . . . 135 THR C . 52472 1 425 . 1 . 1 93 93 THR CA C 13 63.899 0.002 . 1 . . . . . 135 THR CA . 52472 1 426 . 1 . 1 93 93 THR CB C 13 72.193 0.018 . 1 . . . . . 135 THR CB . 52472 1 427 . 1 . 1 93 93 THR N N 15 116.979 0.080 . 1 . . . . . 135 THR N . 52472 1 428 . 1 . 1 94 94 GLU H H 1 9.009 0.002 . 1 . . . . . 136 GLU H . 52472 1 429 . 1 . 1 94 94 GLU C C 13 180.131 0.000 . 1 . . . . . 136 GLU C . 52472 1 430 . 1 . 1 94 94 GLU CA C 13 61.493 0.003 . 1 . . . . . 136 GLU CA . 52472 1 431 . 1 . 1 94 94 GLU CB C 13 31.839 0.007 . 1 . . . . . 136 GLU CB . 52472 1 432 . 1 . 1 94 94 GLU N N 15 125.906 0.061 . 1 . . . . . 136 GLU N . 52472 1 433 . 1 . 1 95 95 GLY H H 1 8.606 0.005 . 1 . . . . . 137 GLY H . 52472 1 434 . 1 . 1 95 95 GLY C C 13 177.002 0.000 . 1 . . . . . 137 GLY C . 52472 1 435 . 1 . 1 95 95 GLY CA C 13 47.249 0.016 . 1 . . . . . 137 GLY CA . 52472 1 436 . 1 . 1 95 95 GLY N N 15 112.513 0.061 . 1 . . . . . 137 GLY N . 52472 1 437 . 1 . 1 96 96 ALA H H 1 7.478 0.002 . 1 . . . . . 138 ALA H . 52472 1 438 . 1 . 1 96 96 ALA C C 13 179.853 0.000 . 1 . . . . . 138 ALA C . 52472 1 439 . 1 . 1 96 96 ALA CA C 13 55.662 0.003 . 1 . . . . . 138 ALA CA . 52472 1 440 . 1 . 1 96 96 ALA CB C 13 23.016 0.003 . 1 . . . . . 138 ALA CB . 52472 1 441 . 1 . 1 96 96 ALA N N 15 122.731 0.052 . 1 . . . . . 138 ALA N . 52472 1 442 . 1 . 1 97 97 LEU H H 1 8.635 0.003 . 1 . . . . . 139 LEU H . 52472 1 443 . 1 . 1 97 97 LEU C C 13 180.422 0.000 . 1 . . . . . 139 LEU C . 52472 1 444 . 1 . 1 97 97 LEU CA C 13 56.433 0.004 . 1 . . . . . 139 LEU CA . 52472 1 445 . 1 . 1 97 97 LEU CB C 13 46.474 0.011 . 1 . . . . . 139 LEU CB . 52472 1 446 . 1 . 1 97 97 LEU N N 15 120.553 0.041 . 1 . . . . . 139 LEU N . 52472 1 447 . 1 . 1 98 98 ASN H H 1 9.016 0.003 . 1 . . . . . 140 ASN H . 52472 1 448 . 1 . 1 98 98 ASN C C 13 176.592 0.000 . 1 . . . . . 140 ASN C . 52472 1 449 . 1 . 1 98 98 ASN CA C 13 54.653 0.025 . 1 . . . . . 140 ASN CA . 52472 1 450 . 1 . 1 98 98 ASN CB C 13 38.524 0.010 . 1 . . . . . 140 ASN CB . 52472 1 451 . 1 . 1 98 98 ASN N N 15 124.682 0.052 . 1 . . . . . 140 ASN N . 52472 1 452 . 1 . 1 99 99 THR H H 1 7.714 0.001 . 1 . . . . . 141 THR H . 52472 1 453 . 1 . 1 99 99 THR CA C 13 60.288 0.000 . 1 . . . . . 141 THR CA . 52472 1 454 . 1 . 1 99 99 THR CB C 13 72.759 0.000 . 1 . . . . . 141 THR CB . 52472 1 455 . 1 . 1 99 99 THR N N 15 114.611 0.049 . 1 . . . . . 141 THR N . 52472 1 456 . 1 . 1 100 100 PRO C C 13 181.375 0.000 . 1 . . . . . 142 PRO C . 52472 1 457 . 1 . 1 100 100 PRO CA C 13 65.258 0.000 . 1 . . . . . 142 PRO CA . 52472 1 458 . 1 . 1 100 100 PRO CB C 13 35.204 0.000 . 1 . . . . . 142 PRO CB . 52472 1 459 . 1 . 1 101 101 LYS H H 1 8.879 0.001 . 1 . . . . . 143 LYS H . 52472 1 460 . 1 . 1 101 101 LYS C C 13 180.348 0.000 . 1 . . . . . 143 LYS C . 52472 1 461 . 1 . 1 101 101 LYS CA C 13 54.090 0.005 . 1 . . . . . 143 LYS CA . 52472 1 462 . 1 . 1 101 101 LYS CB C 13 29.729 0.000 . 1 . . . . . 143 LYS CB . 52472 1 463 . 1 . 1 101 101 LYS N N 15 119.707 0.045 . 1 . . . . . 143 LYS N . 52472 1 464 . 1 . 1 102 102 ASP H H 1 8.193 0.004 . 1 . . . . . 144 ASP H . 52472 1 465 . 1 . 1 102 102 ASP C C 13 179.058 0.000 . 1 . . . . . 144 ASP C . 52472 1 466 . 1 . 1 102 102 ASP CA C 13 59.736 0.004 . 1 . . . . . 144 ASP CA . 52472 1 467 . 1 . 1 102 102 ASP CB C 13 43.203 0.013 . 1 . . . . . 144 ASP CB . 52472 1 468 . 1 . 1 102 102 ASP N N 15 121.432 0.046 . 1 . . . . . 144 ASP N . 52472 1 469 . 1 . 1 103 103 HIS H H 1 8.730 0.001 . 1 . . . . . 145 HIS H . 52472 1 470 . 1 . 1 103 103 HIS C C 13 178.453 0.000 . 1 . . . . . 145 HIS C . 52472 1 471 . 1 . 1 103 103 HIS CA C 13 60.080 0.033 . 1 . . . . . 145 HIS CA . 52472 1 472 . 1 . 1 103 103 HIS CB C 13 31.801 0.003 . 1 . . . . . 145 HIS CB . 52472 1 473 . 1 . 1 103 103 HIS N N 15 114.282 0.036 . 1 . . . . . 145 HIS N . 52472 1 474 . 1 . 1 104 104 ILE H H 1 6.691 0.002 . 1 . . . . . 146 ILE H . 52472 1 475 . 1 . 1 104 104 ILE C C 13 180.995 0.000 . 1 . . . . . 146 ILE C . 52472 1 476 . 1 . 1 104 104 ILE CA C 13 65.547 0.024 . 1 . . . . . 146 ILE CA . 52472 1 477 . 1 . 1 104 104 ILE CB C 13 41.685 0.011 . 1 . . . . . 146 ILE CB . 52472 1 478 . 1 . 1 104 104 ILE N N 15 122.099 0.040 . 1 . . . . . 146 ILE N . 52472 1 479 . 1 . 1 105 105 GLY H H 1 7.784 0.003 . 1 . . . . . 147 GLY H . 52472 1 480 . 1 . 1 105 105 GLY C C 13 176.820 0.000 . 1 . . . . . 147 GLY C . 52472 1 481 . 1 . 1 105 105 GLY CA C 13 48.659 0.007 . 1 . . . . . 147 GLY CA . 52472 1 482 . 1 . 1 105 105 GLY N N 15 104.509 0.077 . 1 . . . . . 147 GLY N . 52472 1 483 . 1 . 1 106 106 THR H H 1 8.360 0.003 . 1 . . . . . 148 THR H . 52472 1 484 . 1 . 1 106 106 THR C C 13 175.020 0.000 . 1 . . . . . 148 THR C . 52472 1 485 . 1 . 1 106 106 THR CA C 13 62.857 0.020 . 1 . . . . . 148 THR CA . 52472 1 486 . 1 . 1 106 106 THR CB C 13 72.410 0.006 . 1 . . . . . 148 THR CB . 52472 1 487 . 1 . 1 106 106 THR N N 15 111.274 0.048 . 1 . . . . . 148 THR N . 52472 1 488 . 1 . 1 107 107 ARG H H 1 7.695 0.004 . 1 . . . . . 149 ARG H . 52472 1 489 . 1 . 1 107 107 ARG C C 13 177.030 0.000 . 1 . . . . . 149 ARG C . 52472 1 490 . 1 . 1 107 107 ARG CA C 13 57.707 0.022 . 1 . . . . . 149 ARG CA . 52472 1 491 . 1 . 1 107 107 ARG CB C 13 35.222 0.001 . 1 . . . . . 149 ARG CB . 52472 1 492 . 1 . 1 107 107 ARG N N 15 120.363 0.057 . 1 . . . . . 149 ARG N . 52472 1 493 . 1 . 1 108 108 ASN H H 1 8.807 0.005 . 1 . . . . . 150 ASN H . 52472 1 494 . 1 . 1 108 108 ASN CA C 13 51.814 0.000 . 1 . . . . . 150 ASN CA . 52472 1 495 . 1 . 1 108 108 ASN CB C 13 41.211 0.000 . 1 . . . . . 150 ASN CB . 52472 1 496 . 1 . 1 108 108 ASN N N 15 124.612 0.039 . 1 . . . . . 150 ASN N . 52472 1 497 . 1 . 1 109 109 PRO C C 13 179.365 0.000 . 1 . . . . . 151 PRO C . 52472 1 498 . 1 . 1 109 109 PRO CA C 13 66.371 0.000 . 1 . . . . . 151 PRO CA . 52472 1 499 . 1 . 1 109 109 PRO CB C 13 34.924 0.000 . 1 . . . . . 151 PRO CB . 52472 1 500 . 1 . 1 110 110 ALA H H 1 7.798 0.002 . 1 . . . . . 152 ALA H . 52472 1 501 . 1 . 1 110 110 ALA C C 13 180.743 0.000 . 1 . . . . . 152 ALA C . 52472 1 502 . 1 . 1 110 110 ALA CA C 13 56.136 0.007 . 1 . . . . . 152 ALA CA . 52472 1 503 . 1 . 1 110 110 ALA CB C 13 21.048 0.001 . 1 . . . . . 152 ALA CB . 52472 1 504 . 1 . 1 110 110 ALA N N 15 117.836 0.134 . 1 . . . . . 152 ALA N . 52472 1 505 . 1 . 1 111 111 ASN H H 1 7.677 0.001 . 1 . . . . . 153 ASN H . 52472 1 506 . 1 . 1 111 111 ASN C C 13 177.617 0.000 . 1 . . . . . 153 ASN C . 52472 1 507 . 1 . 1 111 111 ASN CA C 13 55.884 0.004 . 1 . . . . . 153 ASN CA . 52472 1 508 . 1 . 1 111 111 ASN CB C 13 43.530 0.025 . 1 . . . . . 153 ASN CB . 52472 1 509 . 1 . 1 111 111 ASN N N 15 112.904 0.038 . 1 . . . . . 153 ASN N . 52472 1 510 . 1 . 1 112 112 ASN H H 1 7.787 0.000 . 1 . . . . . 154 ASN H . 52472 1 511 . 1 . 1 112 112 ASN C C 13 175.919 0.000 . 1 . . . . . 154 ASN C . 52472 1 512 . 1 . 1 112 112 ASN CA C 13 56.129 0.004 . 1 . . . . . 154 ASN CA . 52472 1 513 . 1 . 1 112 112 ASN CB C 13 46.456 0.004 . 1 . . . . . 154 ASN CB . 52472 1 514 . 1 . 1 112 112 ASN N N 15 116.420 0.057 . 1 . . . . . 154 ASN N . 52472 1 515 . 1 . 1 113 113 ALA H H 1 8.619 0.003 . 1 . . . . . 155 ALA H . 52472 1 516 . 1 . 1 113 113 ALA C C 13 179.718 0.000 . 1 . . . . . 155 ALA C . 52472 1 517 . 1 . 1 113 113 ALA CA C 13 54.102 0.008 . 1 . . . . . 155 ALA CA . 52472 1 518 . 1 . 1 113 113 ALA CB C 13 22.101 0.001 . 1 . . . . . 155 ALA CB . 52472 1 519 . 1 . 1 113 113 ALA N N 15 126.473 0.048 . 1 . . . . . 155 ALA N . 52472 1 520 . 1 . 1 114 114 ALA H H 1 8.408 0.003 . 1 . . . . . 156 ALA H . 52472 1 521 . 1 . 1 114 114 ALA C C 13 180.375 0.000 . 1 . . . . . 156 ALA C . 52472 1 522 . 1 . 1 114 114 ALA CA C 13 55.080 0.025 . 1 . . . . . 156 ALA CA . 52472 1 523 . 1 . 1 114 114 ALA CB C 13 21.470 0.000 . 1 . . . . . 156 ALA CB . 52472 1 524 . 1 . 1 114 114 ALA N N 15 122.416 0.036 . 1 . . . . . 156 ALA N . 52472 1 525 . 1 . 1 115 115 ILE H H 1 9.478 0.002 . 1 . . . . . 157 ILE H . 52472 1 526 . 1 . 1 115 115 ILE C C 13 179.467 0.000 . 1 . . . . . 157 ILE C . 52472 1 527 . 1 . 1 115 115 ILE CA C 13 63.820 0.006 . 1 . . . . . 157 ILE CA . 52472 1 528 . 1 . 1 115 115 ILE CB C 13 41.759 0.013 . 1 . . . . . 157 ILE CB . 52472 1 529 . 1 . 1 115 115 ILE N N 15 126.114 0.060 . 1 . . . . . 157 ILE N . 52472 1 530 . 1 . 1 116 116 VAL H H 1 8.643 0.003 . 1 . . . . . 158 VAL H . 52472 1 531 . 1 . 1 116 116 VAL C C 13 180.198 0.000 . 1 . . . . . 158 VAL C . 52472 1 532 . 1 . 1 116 116 VAL CA C 13 66.969 0.019 . 1 . . . . . 158 VAL CA . 52472 1 533 . 1 . 1 116 116 VAL CB C 13 33.913 0.007 . 1 . . . . . 158 VAL CB . 52472 1 534 . 1 . 1 116 116 VAL N N 15 128.605 0.058 . 1 . . . . . 158 VAL N . 52472 1 535 . 1 . 1 117 117 LEU H H 1 8.230 0.002 . 1 . . . . . 159 LEU H . 52472 1 536 . 1 . 1 117 117 LEU C C 13 177.820 0.000 . 1 . . . . . 159 LEU C . 52472 1 537 . 1 . 1 117 117 LEU CA C 13 61.536 0.030 . 1 . . . . . 159 LEU CA . 52472 1 538 . 1 . 1 117 117 LEU CB C 13 43.860 0.044 . 1 . . . . . 159 LEU CB . 52472 1 539 . 1 . 1 117 117 LEU N N 15 133.354 0.232 . 1 . . . . . 159 LEU N . 52472 1 540 . 1 . 1 118 118 GLN H H 1 9.216 0.005 . 1 . . . . . 160 GLN H . 52472 1 541 . 1 . 1 118 118 GLN C C 13 176.121 0.000 . 1 . . . . . 160 GLN C . 52472 1 542 . 1 . 1 118 118 GLN CA C 13 57.268 0.005 . 1 . . . . . 160 GLN CA . 52472 1 543 . 1 . 1 118 118 GLN CB C 13 35.057 0.005 . 1 . . . . . 160 GLN CB . 52472 1 544 . 1 . 1 118 118 GLN N N 15 128.825 0.054 . 1 . . . . . 160 GLN N . 52472 1 545 . 1 . 1 119 119 LEU H H 1 8.548 0.003 . 1 . . . . . 161 LEU H . 52472 1 546 . 1 . 1 119 119 LEU CA C 13 53.960 0.000 . 1 . . . . . 161 LEU CA . 52472 1 547 . 1 . 1 119 119 LEU CB C 13 43.846 0.000 . 1 . . . . . 161 LEU CB . 52472 1 548 . 1 . 1 119 119 LEU N N 15 123.241 0.049 . 1 . . . . . 161 LEU N . 52472 1 549 . 1 . 1 120 120 PRO C C 13 179.327 0.000 . 1 . . . . . 162 PRO C . 52472 1 550 . 1 . 1 120 120 PRO CA C 13 65.437 0.000 . 1 . . . . . 162 PRO CA . 52472 1 551 . 1 . 1 120 120 PRO CB C 13 34.855 0.000 . 1 . . . . . 162 PRO CB . 52472 1 552 . 1 . 1 121 121 GLN H H 1 8.766 0.004 . 1 . . . . . 163 GLN H . 52472 1 553 . 1 . 1 121 121 GLN C C 13 179.486 0.000 . 1 . . . . . 163 GLN C . 52472 1 554 . 1 . 1 121 121 GLN CA C 13 60.405 0.004 . 1 . . . . . 163 GLN CA . 52472 1 555 . 1 . 1 121 121 GLN CB C 13 30.874 0.003 . 1 . . . . . 163 GLN CB . 52472 1 556 . 1 . 1 121 121 GLN N N 15 123.349 0.040 . 1 . . . . . 163 GLN N . 52472 1 557 . 1 . 1 122 122 GLY H H 1 8.901 0.005 . 1 . . . . . 164 GLY H . 52472 1 558 . 1 . 1 122 122 GLY C C 13 177.277 0.000 . 1 . . . . . 164 GLY C . 52472 1 559 . 1 . 1 122 122 GLY CA C 13 47.575 0.023 . 1 . . . . . 164 GLY CA . 52472 1 560 . 1 . 1 122 122 GLY N N 15 113.079 0.042 . 1 . . . . . 164 GLY N . 52472 1 561 . 1 . 1 123 123 THR H H 1 7.804 0.001 . 1 . . . . . 165 THR H . 52472 1 562 . 1 . 1 123 123 THR C C 13 176.664 0.000 . 1 . . . . . 165 THR C . 52472 1 563 . 1 . 1 123 123 THR CA C 13 65.777 0.002 . 1 . . . . . 165 THR CA . 52472 1 564 . 1 . 1 123 123 THR CB C 13 71.924 0.004 . 1 . . . . . 165 THR CB . 52472 1 565 . 1 . 1 123 123 THR N N 15 117.302 0.042 . 1 . . . . . 165 THR N . 52472 1 566 . 1 . 1 124 124 THR H H 1 8.527 0.002 . 1 . . . . . 166 THR H . 52472 1 567 . 1 . 1 124 124 THR C C 13 176.360 0.000 . 1 . . . . . 166 THR C . 52472 1 568 . 1 . 1 124 124 THR CA C 13 64.418 0.036 . 1 . . . . . 166 THR CA . 52472 1 569 . 1 . 1 124 124 THR CB C 13 72.456 0.001 . 1 . . . . . 166 THR CB . 52472 1 570 . 1 . 1 124 124 THR N N 15 123.095 0.041 . 1 . . . . . 166 THR N . 52472 1 571 . 1 . 1 125 125 LEU H H 1 8.587 0.004 . 1 . . . . . 167 LEU H . 52472 1 572 . 1 . 1 125 125 LEU CA C 13 55.054 0.000 . 1 . . . . . 167 LEU CA . 52472 1 573 . 1 . 1 125 125 LEU CB C 13 45.235 0.000 . 1 . . . . . 167 LEU CB . 52472 1 574 . 1 . 1 125 125 LEU N N 15 128.337 0.060 . 1 . . . . . 167 LEU N . 52472 1 575 . 1 . 1 126 126 PRO C C 13 178.360 0.000 . 1 . . . . . 168 PRO C . 52472 1 576 . 1 . 1 126 126 PRO CA C 13 64.740 0.000 . 1 . . . . . 168 PRO CA . 52472 1 577 . 1 . 1 126 126 PRO CB C 13 33.698 0.000 . 1 . . . . . 168 PRO CB . 52472 1 578 . 1 . 1 127 127 LYS H H 1 8.329 0.002 . 1 . . . . . 169 LYS H . 52472 1 579 . 1 . 1 127 127 LYS C C 13 180.366 0.000 . 1 . . . . . 169 LYS C . 52472 1 580 . 1 . 1 127 127 LYS CA C 13 60.489 0.015 . 1 . . . . . 169 LYS CA . 52472 1 581 . 1 . 1 127 127 LYS CB C 13 34.994 0.008 . 1 . . . . . 169 LYS CB . 52472 1 582 . 1 . 1 127 127 LYS N N 15 121.693 0.053 . 1 . . . . . 169 LYS N . 52472 1 583 . 1 . 1 128 128 GLY H H 1 8.728 0.004 . 1 . . . . . 170 GLY H . 52472 1 584 . 1 . 1 128 128 GLY C C 13 175.856 0.000 . 1 . . . . . 170 GLY C . 52472 1 585 . 1 . 1 128 128 GLY CA C 13 47.923 0.004 . 1 . . . . . 170 GLY CA . 52472 1 586 . 1 . 1 128 128 GLY N N 15 110.460 0.039 . 1 . . . . . 170 GLY N . 52472 1 587 . 1 . 1 129 129 PHE H H 1 7.495 0.001 . 1 . . . . . 171 PHE H . 52472 1 588 . 1 . 1 129 129 PHE C C 13 177.772 0.000 . 1 . . . . . 171 PHE C . 52472 1 589 . 1 . 1 129 129 PHE CA C 13 59.952 0.003 . 1 . . . . . 171 PHE CA . 52472 1 590 . 1 . 1 129 129 PHE CB C 13 44.806 0.002 . 1 . . . . . 171 PHE CB . 52472 1 591 . 1 . 1 129 129 PHE N N 15 117.104 0.045 . 1 . . . . . 171 PHE N . 52472 1 592 . 1 . 1 130 130 TYR H H 1 8.693 0.005 . 1 . . . . . 172 TYR H . 52472 1 593 . 1 . 1 130 130 TYR C C 13 176.495 0.000 . 1 . . . . . 172 TYR C . 52472 1 594 . 1 . 1 130 130 TYR CA C 13 59.288 0.002 . 1 . . . . . 172 TYR CA . 52472 1 595 . 1 . 1 130 130 TYR CB C 13 43.964 0.000 . 1 . . . . . 172 TYR CB . 52472 1 596 . 1 . 1 130 130 TYR N N 15 118.579 0.065 . 1 . . . . . 172 TYR N . 52472 1 597 . 1 . 1 131 131 ALA H H 1 8.742 0.002 . 1 . . . . . 173 ALA H . 52472 1 598 . 1 . 1 131 131 ALA C C 13 179.992 0.000 . 1 . . . . . 173 ALA C . 52472 1 599 . 1 . 1 131 131 ALA CA C 13 54.256 0.027 . 1 . . . . . 173 ALA CA . 52472 1 600 . 1 . 1 131 131 ALA CB C 13 22.012 0.004 . 1 . . . . . 173 ALA CB . 52472 1 601 . 1 . 1 131 131 ALA N N 15 126.338 0.042 . 1 . . . . . 173 ALA N . 52472 1 602 . 1 . 1 132 132 GLU H H 1 8.836 0.001 . 1 . . . . . 174 GLU H . 52472 1 603 . 1 . 1 132 132 GLU C C 13 179.926 0.000 . 1 . . . . . 174 GLU C . 52472 1 604 . 1 . 1 132 132 GLU CA C 13 60.061 0.004 . 1 . . . . . 174 GLU CA . 52472 1 605 . 1 . 1 132 132 GLU CB C 13 32.808 0.000 . 1 . . . . . 174 GLU CB . 52472 1 606 . 1 . 1 132 132 GLU N N 15 124.349 0.055 . 1 . . . . . 174 GLU N . 52472 1 607 . 1 . 1 133 133 GLY H H 1 8.774 0.002 . 1 . . . . . 175 GLY H . 52472 1 608 . 1 . 1 133 133 GLY C C 13 177.140 0.000 . 1 . . . . . 175 GLY C . 52472 1 609 . 1 . 1 133 133 GLY CA C 13 47.914 0.007 . 1 . . . . . 175 GLY CA . 52472 1 610 . 1 . 1 133 133 GLY N N 15 110.969 0.039 . 1 . . . . . 175 GLY N . 52472 1 611 . 1 . 1 134 134 SER H H 1 8.176 0.002 . 1 . . . . . 176 SER H . 52472 1 612 . 1 . 1 134 134 SER C C 13 177.497 0.000 . 1 . . . . . 176 SER C . 52472 1 613 . 1 . 1 134 134 SER CA C 13 61.488 0.011 . 1 . . . . . 176 SER CA . 52472 1 614 . 1 . 1 134 134 SER CB C 13 66.814 0.011 . 1 . . . . . 176 SER CB . 52472 1 615 . 1 . 1 134 134 SER N N 15 114.966 0.043 . 1 . . . . . 176 SER N . 52472 1 616 . 1 . 1 135 135 ARG H H 1 8.523 0.004 . 1 . . . . . 177 ARG H . 52472 1 617 . 1 . 1 135 135 ARG C C 13 179.499 0.000 . 1 . . . . . 177 ARG C . 52472 1 618 . 1 . 1 135 135 ARG CA C 13 58.934 0.001 . 1 . . . . . 177 ARG CA . 52472 1 619 . 1 . 1 135 135 ARG CB C 13 33.292 0.020 . 1 . . . . . 177 ARG CB . 52472 1 620 . 1 . 1 135 135 ARG N N 15 122.586 0.091 . 1 . . . . . 177 ARG N . 52472 1 621 . 1 . 1 136 136 GLY H H 1 8.420 0.002 . 1 . . . . . 178 GLY H . 52472 1 622 . 1 . 1 136 136 GLY C C 13 177.259 0.000 . 1 . . . . . 178 GLY C . 52472 1 623 . 1 . 1 136 136 GLY CA C 13 48.164 0.004 . 1 . . . . . 178 GLY CA . 52472 1 624 . 1 . 1 136 136 GLY N N 15 109.980 0.047 . 1 . . . . . 178 GLY N . 52472 1 625 . 1 . 1 137 137 GLY H H 1 8.302 0.002 . 1 . . . . . 179 GLY H . 52472 1 626 . 1 . 1 137 137 GLY C C 13 176.183 0.000 . 1 . . . . . 179 GLY C . 52472 1 627 . 1 . 1 137 137 GLY CA C 13 48.020 0.010 . 1 . . . . . 179 GLY CA . 52472 1 628 . 1 . 1 137 137 GLY N N 15 109.474 0.042 . 1 . . . . . 179 GLY N . 52472 1 629 . 1 . 1 138 138 SER H H 1 7.908 0.003 . 1 . . . . . 180 SER H . 52472 1 630 . 1 . 1 138 138 SER CA C 13 62.657 0.000 . 1 . . . . . 180 SER CA . 52472 1 631 . 1 . 1 138 138 SER CB C 13 67.497 0.000 . 1 . . . . . 180 SER CB . 52472 1 632 . 1 . 1 138 138 SER N N 15 121.110 0.049 . 1 . . . . . 180 SER N . 52472 1 stop_ save_