data_52471 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52471 _Entry.Title ; NMR backbone chemical shifts of the SARS-CoV-2 Nucleocapsid N-terminal domain D63G mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-05-18 _Entry.Accession_date 2024-05-18 _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 D63G 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 52471 2 Sophie Korn . M. . 0000-0003-3798-3277 52471 3 Anna Wacker . . . 0000-0001-5892-5661 52471 4 Matthias Becker . . . . 52471 5 Harald Schwalbe . . . 0000-0001-5693-7909 52471 6 Andreas Schlundt . . . 0000-0003-2254-7560 52471 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52471 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 388 52471 '15N chemical shifts' 125 52471 '1H chemical shifts' 125 52471 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 . 52471 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' 52471 BMRB 52470 'SARS-CoV-2 Nucleocapsid N-terminal domain Y109A mutant' 52471 BMRB 52472 'SARS-CoV-2 Nucleocapsid N-terminal domain P67S mutant' 52471 BMRB 52473 'SARS-CoV-2 Nucleocapsid N-terminal domain P80R mutant' 52471 BMRB 52474 'SARS-CoV-2 Nucleocapsid N-terminal domain S105I mutant' 52471 PDB 9F83 'SARS-CoV-2 Nucleocapsid N-terminal domain (NTD) mutant D63G' 52471 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52471 _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 . . . . 52471 1 2 Anna Wacker . . . . 52471 1 3 Matthias Becker . . . . 52471 1 4 Sebastian Gunther . . . . 52471 1 5 Harald Schwalbe . . . . 52471 1 6 Sophie Korn . M. . . 52471 1 7 Andreas Schlundt . . . . 52471 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52471 _Assembly.ID 1 _Assembly.Name 'NTD D63G' _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 D63G' 1 $entity_1 . . yes native no no . . . 52471 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52471 _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 GLKFPRGQGVPINTNSSPDD QIGYYRRATRRIRGGDGKMK DLSPRWYFYYLGTGPEAGLP YGANKDGIIWVATEGALNTP KDHIGTRNPANNAAIVLQLP QGTTLPKGFYAEGSRGGS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Gly43 - Ser 180 of the natural SARS-CoV-2 genome with the Nucleocapsid protein' _Entity.Polymer_author_seq_details ; The first G is a cloning artefact. The natural sequence starts form the second G (number 44). Position 63 (a D in wt) is mutated to a G. ; _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 . . . . . . . . . . . . . . . . 52471 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'SARS-CoV-2 genomic RNA processing' 52471 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 . 52471 1 2 44 GLY . 52471 1 3 45 LEU . 52471 1 4 46 PRO . 52471 1 5 47 ASN . 52471 1 6 48 ASN . 52471 1 7 49 THR . 52471 1 8 50 ALA . 52471 1 9 51 SER . 52471 1 10 52 TRP . 52471 1 11 53 PHE . 52471 1 12 54 THR . 52471 1 13 55 ALA . 52471 1 14 56 LEU . 52471 1 15 57 THR . 52471 1 16 58 GLN . 52471 1 17 59 HIS . 52471 1 18 60 GLY . 52471 1 19 61 LYS . 52471 1 20 62 GLU . 52471 1 21 63 GLY . 52471 1 22 64 LEU . 52471 1 23 65 LYS . 52471 1 24 66 PHE . 52471 1 25 67 PRO . 52471 1 26 68 ARG . 52471 1 27 69 GLY . 52471 1 28 70 GLN . 52471 1 29 71 GLY . 52471 1 30 72 VAL . 52471 1 31 73 PRO . 52471 1 32 74 ILE . 52471 1 33 75 ASN . 52471 1 34 76 THR . 52471 1 35 77 ASN . 52471 1 36 78 SER . 52471 1 37 79 SER . 52471 1 38 80 PRO . 52471 1 39 81 ASP . 52471 1 40 82 ASP . 52471 1 41 83 GLN . 52471 1 42 84 ILE . 52471 1 43 85 GLY . 52471 1 44 86 TYR . 52471 1 45 87 TYR . 52471 1 46 88 ARG . 52471 1 47 89 ARG . 52471 1 48 90 ALA . 52471 1 49 91 THR . 52471 1 50 92 ARG . 52471 1 51 93 ARG . 52471 1 52 94 ILE . 52471 1 53 95 ARG . 52471 1 54 96 GLY . 52471 1 55 97 GLY . 52471 1 56 98 ASP . 52471 1 57 99 GLY . 52471 1 58 100 LYS . 52471 1 59 101 MET . 52471 1 60 102 LYS . 52471 1 61 103 ASP . 52471 1 62 104 LEU . 52471 1 63 105 SER . 52471 1 64 106 PRO . 52471 1 65 107 ARG . 52471 1 66 108 TRP . 52471 1 67 109 TYR . 52471 1 68 110 PHE . 52471 1 69 111 TYR . 52471 1 70 112 TYR . 52471 1 71 113 LEU . 52471 1 72 114 GLY . 52471 1 73 115 THR . 52471 1 74 116 GLY . 52471 1 75 117 PRO . 52471 1 76 118 GLU . 52471 1 77 119 ALA . 52471 1 78 120 GLY . 52471 1 79 121 LEU . 52471 1 80 122 PRO . 52471 1 81 123 TYR . 52471 1 82 124 GLY . 52471 1 83 125 ALA . 52471 1 84 126 ASN . 52471 1 85 127 LYS . 52471 1 86 128 ASP . 52471 1 87 129 GLY . 52471 1 88 130 ILE . 52471 1 89 131 ILE . 52471 1 90 132 TRP . 52471 1 91 133 VAL . 52471 1 92 134 ALA . 52471 1 93 135 THR . 52471 1 94 136 GLU . 52471 1 95 137 GLY . 52471 1 96 138 ALA . 52471 1 97 139 LEU . 52471 1 98 140 ASN . 52471 1 99 141 THR . 52471 1 100 142 PRO . 52471 1 101 143 LYS . 52471 1 102 144 ASP . 52471 1 103 145 HIS . 52471 1 104 146 ILE . 52471 1 105 147 GLY . 52471 1 106 148 THR . 52471 1 107 149 ARG . 52471 1 108 150 ASN . 52471 1 109 151 PRO . 52471 1 110 152 ALA . 52471 1 111 153 ASN . 52471 1 112 154 ASN . 52471 1 113 155 ALA . 52471 1 114 156 ALA . 52471 1 115 157 ILE . 52471 1 116 158 VAL . 52471 1 117 159 LEU . 52471 1 118 160 GLN . 52471 1 119 161 LEU . 52471 1 120 162 PRO . 52471 1 121 163 GLN . 52471 1 122 164 GLY . 52471 1 123 165 THR . 52471 1 124 166 THR . 52471 1 125 167 LEU . 52471 1 126 168 PRO . 52471 1 127 169 LYS . 52471 1 128 170 GLY . 52471 1 129 171 PHE . 52471 1 130 172 TYR . 52471 1 131 173 ALA . 52471 1 132 174 GLU . 52471 1 133 175 GLY . 52471 1 134 176 SER . 52471 1 135 177 ARG . 52471 1 136 178 GLY . 52471 1 137 179 GLY . 52471 1 138 180 SER . 52471 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 52471 1 . GLY 2 2 52471 1 . LEU 3 3 52471 1 . PRO 4 4 52471 1 . ASN 5 5 52471 1 . ASN 6 6 52471 1 . THR 7 7 52471 1 . ALA 8 8 52471 1 . SER 9 9 52471 1 . TRP 10 10 52471 1 . PHE 11 11 52471 1 . THR 12 12 52471 1 . ALA 13 13 52471 1 . LEU 14 14 52471 1 . THR 15 15 52471 1 . GLN 16 16 52471 1 . HIS 17 17 52471 1 . GLY 18 18 52471 1 . LYS 19 19 52471 1 . GLU 20 20 52471 1 . GLY 21 21 52471 1 . LEU 22 22 52471 1 . LYS 23 23 52471 1 . PHE 24 24 52471 1 . PRO 25 25 52471 1 . ARG 26 26 52471 1 . GLY 27 27 52471 1 . GLN 28 28 52471 1 . GLY 29 29 52471 1 . VAL 30 30 52471 1 . PRO 31 31 52471 1 . ILE 32 32 52471 1 . ASN 33 33 52471 1 . THR 34 34 52471 1 . ASN 35 35 52471 1 . SER 36 36 52471 1 . SER 37 37 52471 1 . PRO 38 38 52471 1 . ASP 39 39 52471 1 . ASP 40 40 52471 1 . GLN 41 41 52471 1 . ILE 42 42 52471 1 . GLY 43 43 52471 1 . TYR 44 44 52471 1 . TYR 45 45 52471 1 . ARG 46 46 52471 1 . ARG 47 47 52471 1 . ALA 48 48 52471 1 . THR 49 49 52471 1 . ARG 50 50 52471 1 . ARG 51 51 52471 1 . ILE 52 52 52471 1 . ARG 53 53 52471 1 . GLY 54 54 52471 1 . GLY 55 55 52471 1 . ASP 56 56 52471 1 . GLY 57 57 52471 1 . LYS 58 58 52471 1 . MET 59 59 52471 1 . LYS 60 60 52471 1 . ASP 61 61 52471 1 . LEU 62 62 52471 1 . SER 63 63 52471 1 . PRO 64 64 52471 1 . ARG 65 65 52471 1 . TRP 66 66 52471 1 . TYR 67 67 52471 1 . PHE 68 68 52471 1 . TYR 69 69 52471 1 . TYR 70 70 52471 1 . LEU 71 71 52471 1 . GLY 72 72 52471 1 . THR 73 73 52471 1 . GLY 74 74 52471 1 . PRO 75 75 52471 1 . GLU 76 76 52471 1 . ALA 77 77 52471 1 . GLY 78 78 52471 1 . LEU 79 79 52471 1 . PRO 80 80 52471 1 . TYR 81 81 52471 1 . GLY 82 82 52471 1 . ALA 83 83 52471 1 . ASN 84 84 52471 1 . LYS 85 85 52471 1 . ASP 86 86 52471 1 . GLY 87 87 52471 1 . ILE 88 88 52471 1 . ILE 89 89 52471 1 . TRP 90 90 52471 1 . VAL 91 91 52471 1 . ALA 92 92 52471 1 . THR 93 93 52471 1 . GLU 94 94 52471 1 . GLY 95 95 52471 1 . ALA 96 96 52471 1 . LEU 97 97 52471 1 . ASN 98 98 52471 1 . THR 99 99 52471 1 . PRO 100 100 52471 1 . LYS 101 101 52471 1 . ASP 102 102 52471 1 . HIS 103 103 52471 1 . ILE 104 104 52471 1 . GLY 105 105 52471 1 . THR 106 106 52471 1 . ARG 107 107 52471 1 . ASN 108 108 52471 1 . PRO 109 109 52471 1 . ALA 110 110 52471 1 . ASN 111 111 52471 1 . ASN 112 112 52471 1 . ALA 113 113 52471 1 . ALA 114 114 52471 1 . ILE 115 115 52471 1 . VAL 116 116 52471 1 . LEU 117 117 52471 1 . GLN 118 118 52471 1 . LEU 119 119 52471 1 . PRO 120 120 52471 1 . GLN 121 121 52471 1 . GLY 122 122 52471 1 . THR 123 123 52471 1 . THR 124 124 52471 1 . LEU 125 125 52471 1 . PRO 126 126 52471 1 . LYS 127 127 52471 1 . GLY 128 128 52471 1 . PHE 129 129 52471 1 . TYR 130 130 52471 1 . ALA 131 131 52471 1 . GLU 132 132 52471 1 . GLY 133 133 52471 1 . SER 134 134 52471 1 . ARG 135 135 52471 1 . GLY 136 136 52471 1 . GLY 137 137 52471 1 . SER 138 138 52471 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 52471 _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 D63G mutant' 52471 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 52471 _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 . . . 52471 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52471 _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 D63G' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 750 . . uM 15 . . . 52471 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 52471 1 3 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52471 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 52471 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 52471 _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' 150 . mM 52471 1 pH 6.5 . pH 52471 1 pressure 1 . atm 52471 1 temperature 298 0.2 K 52471 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52471 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52471 1 processing . 52471 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52471 _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' . 52471 2 'data analysis' . 52471 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 52471 _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_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52471 _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 . . . . . . . . . . . . . . . . . 52471 1 2 '3D HNCACB' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52471 1 3 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52471 1 4 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52471 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 52471 _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 52471 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference1 _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 . . . . . 52471 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 'separate tube (no insert) similar to the experimental sample tube' . . . . 52471 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.1013291 . . . . . 52471 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 52471 _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' . . . 52471 1 2 '3D HNCACB' . . . 52471 1 3 '3D HNCO' . . . 52471 1 4 '3D HN(CA)CO' . . . 52471 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 . . 52471 1 2 $software_2 . . 52471 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 13 176.363 0.000 . 1 . . . . . 44 GLY C . 52471 1 2 . 1 . 1 2 2 GLY CA C 13 47.489 0.000 . 1 . . . . . 44 GLY CA . 52471 1 3 . 1 . 1 3 3 LEU H H 1 8.312 0.001 . 1 . . . . . 45 LEU H . 52471 1 4 . 1 . 1 3 3 LEU C C 13 178.362 0.000 . 1 . . . . . 45 LEU C . 52471 1 5 . 1 . 1 3 3 LEU CA C 13 55.708 0.000 . 1 . . . . . 45 LEU CA . 52471 1 6 . 1 . 1 3 3 LEU CB C 13 44.368 0.000 . 1 . . . . . 45 LEU CB . 52471 1 7 . 1 . 1 3 3 LEU N N 15 123.123 0.026 . 1 . . . . . 45 LEU N . 52471 1 8 . 1 . 1 4 4 PRO C C 13 179.318 0.008 . 1 . . . . . 46 PRO C . 52471 1 9 . 1 . 1 4 4 PRO CA C 13 66.139 0.000 . 1 . . . . . 46 PRO CA . 52471 1 10 . 1 . 1 4 4 PRO CB C 13 34.665 0.000 . 1 . . . . . 46 PRO CB . 52471 1 11 . 1 . 1 5 5 ASN H H 1 8.455 0.001 . 1 . . . . . 47 ASN H . 52471 1 12 . 1 . 1 5 5 ASN C C 13 177.720 0.010 . 1 . . . . . 47 ASN C . 52471 1 13 . 1 . 1 5 5 ASN CA C 13 55.755 0.002 . 1 . . . . . 47 ASN CA . 52471 1 14 . 1 . 1 5 5 ASN CB C 13 41.535 0.002 . 1 . . . . . 47 ASN CB . 52471 1 15 . 1 . 1 5 5 ASN N N 15 118.404 0.033 . 1 . . . . . 47 ASN N . 52471 1 16 . 1 . 1 6 6 ASN H H 1 8.308 0.001 . 1 . . . . . 48 ASN H . 52471 1 17 . 1 . 1 6 6 ASN C C 13 177.747 0.012 . 1 . . . . . 48 ASN C . 52471 1 18 . 1 . 1 6 6 ASN CA C 13 55.695 0.001 . 1 . . . . . 48 ASN CA . 52471 1 19 . 1 . 1 6 6 ASN CB C 13 41.053 0.001 . 1 . . . . . 48 ASN CB . 52471 1 20 . 1 . 1 6 6 ASN N N 15 119.402 0.026 . 1 . . . . . 48 ASN N . 52471 1 21 . 1 . 1 7 7 THR H H 1 7.828 0.001 . 1 . . . . . 49 THR H . 52471 1 22 . 1 . 1 7 7 THR C C 13 176.530 0.017 . 1 . . . . . 49 THR C . 52471 1 23 . 1 . 1 7 7 THR CA C 13 63.634 0.022 . 1 . . . . . 49 THR CA . 52471 1 24 . 1 . 1 7 7 THR CB C 13 73.279 0.003 . 1 . . . . . 49 THR CB . 52471 1 25 . 1 . 1 7 7 THR N N 15 110.770 0.014 . 1 . . . . . 49 THR N . 52471 1 26 . 1 . 1 8 8 ALA H H 1 8.467 0.001 . 1 . . . . . 50 ALA H . 52471 1 27 . 1 . 1 8 8 ALA C C 13 178.999 0.015 . 1 . . . . . 50 ALA C . 52471 1 28 . 1 . 1 8 8 ALA CA C 13 54.164 0.004 . 1 . . . . . 50 ALA CA . 52471 1 29 . 1 . 1 8 8 ALA CB C 13 23.299 0.009 . 1 . . . . . 50 ALA CB . 52471 1 30 . 1 . 1 8 8 ALA N N 15 126.685 0.027 . 1 . . . . . 50 ALA N . 52471 1 31 . 1 . 1 9 9 SER H H 1 8.246 0.002 . 1 . . . . . 51 SER H . 52471 1 32 . 1 . 1 9 9 SER C C 13 179.281 0.033 . 1 . . . . . 51 SER C . 52471 1 33 . 1 . 1 9 9 SER CA C 13 60.582 0.000 . 1 . . . . . 51 SER CA . 52471 1 34 . 1 . 1 9 9 SER CB C 13 66.161 0.001 . 1 . . . . . 51 SER CB . 52471 1 35 . 1 . 1 9 9 SER N N 15 113.829 0.024 . 1 . . . . . 51 SER N . 52471 1 36 . 1 . 1 10 10 TRP H H 1 10.120 0.001 . 1 . . . . . 52 TRP H . 52471 1 37 . 1 . 1 10 10 TRP C C 13 176.669 0.029 . 1 . . . . . 52 TRP C . 52471 1 38 . 1 . 1 10 10 TRP CA C 13 64.050 0.003 . 1 . . . . . 52 TRP CA . 52471 1 39 . 1 . 1 10 10 TRP CB C 13 32.600 0.016 . 1 . . . . . 52 TRP CB . 52471 1 40 . 1 . 1 10 10 TRP N N 15 127.773 0.030 . 1 . . . . . 52 TRP N . 52471 1 41 . 1 . 1 11 11 PHE H H 1 8.221 0.001 . 1 . . . . . 53 PHE H . 52471 1 42 . 1 . 1 11 11 PHE C C 13 180.531 0.009 . 1 . . . . . 53 PHE C . 52471 1 43 . 1 . 1 11 11 PHE CA C 13 58.248 0.002 . 1 . . . . . 53 PHE CA . 52471 1 44 . 1 . 1 11 11 PHE CB C 13 46.449 0.006 . 1 . . . . . 53 PHE CB . 52471 1 45 . 1 . 1 11 11 PHE N N 15 113.917 0.011 . 1 . . . . . 53 PHE N . 52471 1 46 . 1 . 1 12 12 THR H H 1 8.171 0.001 . 1 . . . . . 54 THR H . 52471 1 47 . 1 . 1 12 12 THR C C 13 175.872 0.012 . 1 . . . . . 54 THR C . 52471 1 48 . 1 . 1 12 12 THR CA C 13 64.933 0.002 . 1 . . . . . 54 THR CA . 52471 1 49 . 1 . 1 12 12 THR CB C 13 73.006 0.000 . 1 . . . . . 54 THR CB . 52471 1 50 . 1 . 1 12 12 THR N N 15 111.859 0.019 . 1 . . . . . 54 THR N . 52471 1 51 . 1 . 1 13 13 ALA H H 1 8.272 0.002 . 1 . . . . . 55 ALA H . 52471 1 52 . 1 . 1 13 13 ALA C C 13 181.663 0.005 . 1 . . . . . 55 ALA C . 52471 1 53 . 1 . 1 13 13 ALA CA C 13 54.488 0.005 . 1 . . . . . 55 ALA CA . 52471 1 54 . 1 . 1 13 13 ALA CB C 13 22.921 0.002 . 1 . . . . . 55 ALA CB . 52471 1 55 . 1 . 1 13 13 ALA N N 15 118.794 0.203 . 1 . . . . . 55 ALA N . 52471 1 56 . 1 . 1 14 14 LEU H H 1 8.645 0.002 . 1 . . . . . 56 LEU H . 52471 1 57 . 1 . 1 14 14 LEU C C 13 179.471 0.008 . 1 . . . . . 56 LEU C . 52471 1 58 . 1 . 1 14 14 LEU CA C 13 56.602 0.009 . 1 . . . . . 56 LEU CA . 52471 1 59 . 1 . 1 14 14 LEU CB C 13 47.115 0.002 . 1 . . . . . 56 LEU CB . 52471 1 60 . 1 . 1 14 14 LEU N N 15 117.949 0.021 . 1 . . . . . 56 LEU N . 52471 1 61 . 1 . 1 15 15 THR H H 1 9.298 0.002 . 1 . . . . . 57 THR H . 52471 1 62 . 1 . 1 15 15 THR C C 13 175.102 0.017 . 1 . . . . . 57 THR C . 52471 1 63 . 1 . 1 15 15 THR CA C 13 65.793 0.019 . 1 . . . . . 57 THR CA . 52471 1 64 . 1 . 1 15 15 THR CB C 13 72.012 0.013 . 1 . . . . . 57 THR CB . 52471 1 65 . 1 . 1 15 15 THR N N 15 121.935 0.028 . 1 . . . . . 57 THR N . 52471 1 66 . 1 . 1 16 16 GLN H H 1 8.649 0.001 . 1 . . . . . 58 GLN H . 52471 1 67 . 1 . 1 16 16 GLN C C 13 176.543 0.010 . 1 . . . . . 58 GLN C . 52471 1 68 . 1 . 1 16 16 GLN CA C 13 56.700 0.055 . 1 . . . . . 58 GLN CA . 52471 1 69 . 1 . 1 16 16 GLN CB C 13 32.757 0.009 . 1 . . . . . 58 GLN CB . 52471 1 70 . 1 . 1 16 16 GLN N N 15 127.485 0.034 . 1 . . . . . 58 GLN N . 52471 1 71 . 1 . 1 17 17 HIS H H 1 8.311 0.001 . 1 . . . . . 59 HIS H . 52471 1 72 . 1 . 1 17 17 HIS C C 13 179.090 0.012 . 1 . . . . . 59 HIS C . 52471 1 73 . 1 . 1 17 17 HIS CA C 13 59.334 0.002 . 1 . . . . . 59 HIS CA . 52471 1 74 . 1 . 1 17 17 HIS CB C 13 33.247 0.062 . 1 . . . . . 59 HIS CB . 52471 1 75 . 1 . 1 17 17 HIS N N 15 124.669 0.027 . 1 . . . . . 59 HIS N . 52471 1 76 . 1 . 1 18 18 GLY H H 1 7.692 0.001 . 1 . . . . . 60 GLY H . 52471 1 77 . 1 . 1 18 18 GLY C C 13 176.934 0.018 . 1 . . . . . 60 GLY C . 52471 1 78 . 1 . 1 18 18 GLY CA C 13 46.923 0.012 . 1 . . . . . 60 GLY CA . 52471 1 79 . 1 . 1 18 18 GLY N N 15 108.038 0.011 . 1 . . . . . 60 GLY N . 52471 1 80 . 1 . 1 19 19 LYS H H 1 8.469 0.001 . 1 . . . . . 61 LYS H . 52471 1 81 . 1 . 1 19 19 LYS C C 13 180.108 0.006 . 1 . . . . . 61 LYS C . 52471 1 82 . 1 . 1 19 19 LYS CA C 13 59.513 0.004 . 1 . . . . . 61 LYS CA . 52471 1 83 . 1 . 1 19 19 LYS CB C 13 35.813 0.004 . 1 . . . . . 61 LYS CB . 52471 1 84 . 1 . 1 19 19 LYS N N 15 117.854 0.037 . 1 . . . . . 61 LYS N . 52471 1 85 . 1 . 1 20 20 GLU H H 1 7.913 0.001 . 1 . . . . . 62 GLU H . 52471 1 86 . 1 . 1 20 20 GLU C C 13 178.891 0.008 . 1 . . . . . 62 GLU C . 52471 1 87 . 1 . 1 20 20 GLU CA C 13 59.034 0.019 . 1 . . . . . 62 GLU CA . 52471 1 88 . 1 . 1 20 20 GLU CB C 13 33.338 0.007 . 1 . . . . . 62 GLU CB . 52471 1 89 . 1 . 1 20 20 GLU N N 15 120.145 0.044 . 1 . . . . . 62 GLU N . 52471 1 90 . 1 . 1 21 21 GLY H H 1 8.316 0.001 . 1 . . . . . 63 GLY H . 52471 1 91 . 1 . 1 21 21 GLY C C 13 175.192 0.008 . 1 . . . . . 63 GLY C . 52471 1 92 . 1 . 1 21 21 GLY CA C 13 46.729 0.000 . 1 . . . . . 63 GLY CA . 52471 1 93 . 1 . 1 21 21 GLY N N 15 106.733 0.029 . 1 . . . . . 63 GLY N . 52471 1 94 . 1 . 1 22 22 LEU H H 1 5.405 0.003 . 1 . . . . . 64 LEU H . 52471 1 95 . 1 . 1 22 22 LEU C C 13 178.794 0.019 . 1 . . . . . 64 LEU C . 52471 1 96 . 1 . 1 22 22 LEU N N 15 119.545 0.046 . 1 . . . . . 64 LEU N . 52471 1 97 . 1 . 1 23 23 LYS H H 1 5.856 0.003 . 1 . . . . . 65 LYS H . 52471 1 98 . 1 . 1 23 23 LYS C C 13 176.290 0.025 . 1 . . . . . 65 LYS C . 52471 1 99 . 1 . 1 23 23 LYS CA C 13 58.093 0.052 . 1 . . . . . 65 LYS CA . 52471 1 100 . 1 . 1 23 23 LYS CB C 13 37.699 0.040 . 1 . . . . . 65 LYS CB . 52471 1 101 . 1 . 1 23 23 LYS N N 15 119.431 0.031 . 1 . . . . . 65 LYS N . 52471 1 102 . 1 . 1 24 24 PHE H H 1 8.155 0.002 . 1 . . . . . 66 PHE H . 52471 1 103 . 1 . 1 24 24 PHE C C 13 176.324 0.000 . 1 . . . . . 66 PHE C . 52471 1 104 . 1 . 1 24 24 PHE CA C 13 58.776 0.000 . 1 . . . . . 66 PHE CA . 52471 1 105 . 1 . 1 24 24 PHE CB C 13 45.732 0.000 . 1 . . . . . 66 PHE CB . 52471 1 106 . 1 . 1 24 24 PHE N N 15 118.316 0.031 . 1 . . . . . 66 PHE N . 52471 1 107 . 1 . 1 25 25 PRO C C 13 178.048 0.020 . 1 . . . . . 67 PRO C . 52471 1 108 . 1 . 1 25 25 PRO CA C 13 64.911 0.000 . 1 . . . . . 67 PRO CA . 52471 1 109 . 1 . 1 25 25 PRO CB C 13 35.196 0.000 . 1 . . . . . 67 PRO CB . 52471 1 110 . 1 . 1 26 26 ARG H H 1 8.432 0.001 . 1 . . . . . 68 ARG H . 52471 1 111 . 1 . 1 26 26 ARG C C 13 180.276 0.007 . 1 . . . . . 68 ARG C . 52471 1 112 . 1 . 1 26 26 ARG CA C 13 61.061 0.004 . 1 . . . . . 68 ARG CA . 52471 1 113 . 1 . 1 26 26 ARG CB C 13 32.519 0.028 . 1 . . . . . 68 ARG CB . 52471 1 114 . 1 . 1 26 26 ARG N N 15 121.674 0.028 . 1 . . . . . 68 ARG N . 52471 1 115 . 1 . 1 27 27 GLY H H 1 8.965 0.001 . 1 . . . . . 69 GLY H . 52471 1 116 . 1 . 1 27 27 GLY C C 13 177.470 0.007 . 1 . . . . . 69 GLY C . 52471 1 117 . 1 . 1 27 27 GLY CA C 13 47.938 0.025 . 1 . . . . . 69 GLY CA . 52471 1 118 . 1 . 1 27 27 GLY N N 15 115.597 0.016 . 1 . . . . . 69 GLY N . 52471 1 119 . 1 . 1 28 28 GLN H H 1 8.130 0.001 . 1 . . . . . 70 GLN H . 52471 1 120 . 1 . 1 28 28 GLN C C 13 178.614 0.003 . 1 . . . . . 70 GLN C . 52471 1 121 . 1 . 1 28 28 GLN CA C 13 57.428 0.006 . 1 . . . . . 70 GLN CA . 52471 1 122 . 1 . 1 28 28 GLN CB C 13 34.384 0.005 . 1 . . . . . 70 GLN CB . 52471 1 123 . 1 . 1 28 28 GLN N N 15 119.462 0.022 . 1 . . . . . 70 GLN N . 52471 1 124 . 1 . 1 29 29 GLY H H 1 8.374 0.002 . 1 . . . . . 71 GLY H . 52471 1 125 . 1 . 1 29 29 GLY C C 13 175.071 0.017 . 1 . . . . . 71 GLY C . 52471 1 126 . 1 . 1 29 29 GLY CA C 13 46.049 0.005 . 1 . . . . . 71 GLY CA . 52471 1 127 . 1 . 1 29 29 GLY N N 15 102.558 0.029 . 1 . . . . . 71 GLY N . 52471 1 128 . 1 . 1 30 30 VAL H H 1 7.374 0.002 . 1 . . . . . 72 VAL H . 52471 1 129 . 1 . 1 30 30 VAL C C 13 176.259 0.000 . 1 . . . . . 72 VAL C . 52471 1 130 . 1 . 1 30 30 VAL CA C 13 63.013 0.000 . 1 . . . . . 72 VAL CA . 52471 1 131 . 1 . 1 30 30 VAL CB C 13 33.810 0.000 . 1 . . . . . 72 VAL CB . 52471 1 132 . 1 . 1 30 30 VAL N N 15 122.921 0.036 . 1 . . . . . 72 VAL N . 52471 1 133 . 1 . 1 31 31 PRO C C 13 177.897 0.005 . 1 . . . . . 73 PRO C . 52471 1 134 . 1 . 1 31 31 PRO CA C 13 65.742 0.000 . 1 . . . . . 73 PRO CA . 52471 1 135 . 1 . 1 31 31 PRO CB C 13 34.914 0.000 . 1 . . . . . 73 PRO CB . 52471 1 136 . 1 . 1 32 32 ILE H H 1 7.940 0.001 . 1 . . . . . 74 ILE H . 52471 1 137 . 1 . 1 32 32 ILE C C 13 179.612 0.017 . 1 . . . . . 74 ILE C . 52471 1 138 . 1 . 1 32 32 ILE CA C 13 64.895 0.060 . 1 . . . . . 74 ILE CA . 52471 1 139 . 1 . 1 32 32 ILE CB C 13 41.243 0.001 . 1 . . . . . 74 ILE CB . 52471 1 140 . 1 . 1 32 32 ILE N N 15 118.947 0.031 . 1 . . . . . 74 ILE N . 52471 1 141 . 1 . 1 33 33 ASN H H 1 8.842 0.001 . 1 . . . . . 75 ASN H . 52471 1 142 . 1 . 1 33 33 ASN C C 13 179.503 0.012 . 1 . . . . . 75 ASN C . 52471 1 143 . 1 . 1 33 33 ASN CA C 13 54.007 0.055 . 1 . . . . . 75 ASN CA . 52471 1 144 . 1 . 1 33 33 ASN CB C 13 41.763 0.080 . 1 . . . . . 75 ASN CB . 52471 1 145 . 1 . 1 33 33 ASN N N 15 124.241 0.034 . 1 . . . . . 75 ASN N . 52471 1 146 . 1 . 1 34 34 THR H H 1 9.189 0.002 . 1 . . . . . 76 THR H . 52471 1 147 . 1 . 1 34 34 THR C C 13 177.486 0.022 . 1 . . . . . 76 THR C . 52471 1 148 . 1 . 1 34 34 THR CA C 13 67.438 0.036 . 1 . . . . . 76 THR CA . 52471 1 149 . 1 . 1 34 34 THR CB C 13 71.207 0.039 . 1 . . . . . 76 THR CB . 52471 1 150 . 1 . 1 34 34 THR N N 15 120.153 0.034 . 1 . . . . . 76 THR N . 52471 1 151 . 1 . 1 35 35 ASN H H 1 7.723 0.001 . 1 . . . . . 77 ASN H . 52471 1 152 . 1 . 1 35 35 ASN C C 13 176.208 0.005 . 1 . . . . . 77 ASN C . 52471 1 153 . 1 . 1 35 35 ASN CA C 13 55.533 0.009 . 1 . . . . . 77 ASN CA . 52471 1 154 . 1 . 1 35 35 ASN CB C 13 40.754 0.027 . 1 . . . . . 77 ASN CB . 52471 1 155 . 1 . 1 35 35 ASN N N 15 119.222 0.020 . 1 . . . . . 77 ASN N . 52471 1 156 . 1 . 1 36 36 SER H H 1 7.617 0.001 . 1 . . . . . 78 SER H . 52471 1 157 . 1 . 1 36 36 SER C C 13 175.209 0.015 . 1 . . . . . 78 SER C . 52471 1 158 . 1 . 1 36 36 SER CA C 13 60.519 0.003 . 1 . . . . . 78 SER CA . 52471 1 159 . 1 . 1 36 36 SER CB C 13 68.773 0.006 . 1 . . . . . 78 SER CB . 52471 1 160 . 1 . 1 36 36 SER N N 15 113.266 0.029 . 1 . . . . . 78 SER N . 52471 1 161 . 1 . 1 37 37 SER H H 1 9.553 0.001 . 1 . . . . . 79 SER H . 52471 1 162 . 1 . 1 37 37 SER C C 13 177.973 0.000 . 1 . . . . . 79 SER C . 52471 1 163 . 1 . 1 37 37 SER CA C 13 59.398 0.000 . 1 . . . . . 79 SER CA . 52471 1 164 . 1 . 1 37 37 SER CB C 13 67.182 0.000 . 1 . . . . . 79 SER CB . 52471 1 165 . 1 . 1 37 37 SER N N 15 119.291 0.029 . 1 . . . . . 79 SER N . 52471 1 166 . 1 . 1 38 38 PRO C C 13 181.002 0.004 . 1 . . . . . 80 PRO C . 52471 1 167 . 1 . 1 38 38 PRO CA C 13 69.238 0.000 . 1 . . . . . 80 PRO CA . 52471 1 168 . 1 . 1 38 38 PRO CB C 13 34.458 0.000 . 1 . . . . . 80 PRO CB . 52471 1 169 . 1 . 1 39 39 ASP H H 1 8.091 0.001 . 1 . . . . . 81 ASP H . 52471 1 170 . 1 . 1 39 39 ASP C C 13 180.280 0.019 . 1 . . . . . 81 ASP C . 52471 1 171 . 1 . 1 39 39 ASP CA C 13 59.366 0.001 . 1 . . . . . 81 ASP CA . 52471 1 172 . 1 . 1 39 39 ASP CB C 13 43.974 0.001 . 1 . . . . . 81 ASP CB . 52471 1 173 . 1 . 1 39 39 ASP N N 15 115.196 0.021 . 1 . . . . . 81 ASP N . 52471 1 174 . 1 . 1 40 40 ASP H H 1 8.019 0.001 . 1 . . . . . 82 ASP H . 52471 1 175 . 1 . 1 40 40 ASP C C 13 179.356 0.002 . 1 . . . . . 82 ASP C . 52471 1 176 . 1 . 1 40 40 ASP CA C 13 57.772 0.086 . 1 . . . . . 82 ASP CA . 52471 1 177 . 1 . 1 40 40 ASP CB C 13 45.718 0.010 . 1 . . . . . 82 ASP CB . 52471 1 178 . 1 . 1 40 40 ASP N N 15 114.772 0.050 . 1 . . . . . 82 ASP N . 52471 1 179 . 1 . 1 41 41 GLN H H 1 6.805 0.002 . 1 . . . . . 83 GLN H . 52471 1 180 . 1 . 1 41 41 GLN C C 13 174.788 0.011 . 1 . . . . . 83 GLN C . 52471 1 181 . 1 . 1 41 41 GLN CA C 13 57.771 0.078 . 1 . . . . . 83 GLN CA . 52471 1 182 . 1 . 1 41 41 GLN CB C 13 28.630 0.004 . 1 . . . . . 83 GLN CB . 52471 1 183 . 1 . 1 41 41 GLN N N 15 114.045 0.026 . 1 . . . . . 83 GLN N . 52471 1 184 . 1 . 1 42 42 ILE H H 1 9.180 0.001 . 1 . . . . . 84 ILE H . 52471 1 185 . 1 . 1 42 42 ILE C C 13 177.345 0.005 . 1 . . . . . 84 ILE C . 52471 1 186 . 1 . 1 42 42 ILE CA C 13 62.771 0.006 . 1 . . . . . 84 ILE CA . 52471 1 187 . 1 . 1 42 42 ILE CB C 13 41.890 0.022 . 1 . . . . . 84 ILE CB . 52471 1 188 . 1 . 1 42 42 ILE N N 15 122.935 0.022 . 1 . . . . . 84 ILE N . 52471 1 189 . 1 . 1 43 43 GLY H H 1 9.666 0.001 . 1 . . . . . 85 GLY H . 52471 1 190 . 1 . 1 43 43 GLY C C 13 171.429 0.014 . 1 . . . . . 85 GLY C . 52471 1 191 . 1 . 1 43 43 GLY CA C 13 50.048 0.009 . 1 . . . . . 85 GLY CA . 52471 1 192 . 1 . 1 43 43 GLY N N 15 113.322 0.029 . 1 . . . . . 85 GLY N . 52471 1 193 . 1 . 1 44 44 TYR H H 1 8.457 0.002 . 1 . . . . . 86 TYR H . 52471 1 194 . 1 . 1 44 44 TYR C C 13 176.342 0.013 . 1 . . . . . 86 TYR C . 52471 1 195 . 1 . 1 44 44 TYR CA C 13 56.675 0.040 . 1 . . . . . 86 TYR CA . 52471 1 196 . 1 . 1 44 44 TYR CB C 13 42.415 0.016 . 1 . . . . . 86 TYR CB . 52471 1 197 . 1 . 1 44 44 TYR N N 15 117.386 0.063 . 1 . . . . . 86 TYR N . 52471 1 198 . 1 . 1 45 45 TYR H H 1 9.179 0.001 . 1 . . . . . 87 TYR H . 52471 1 199 . 1 . 1 45 45 TYR C C 13 178.631 0.009 . 1 . . . . . 87 TYR C . 52471 1 200 . 1 . 1 45 45 TYR CA C 13 59.505 0.002 . 1 . . . . . 87 TYR CA . 52471 1 201 . 1 . 1 45 45 TYR CB C 13 45.447 0.002 . 1 . . . . . 87 TYR CB . 52471 1 202 . 1 . 1 45 45 TYR N N 15 115.514 0.030 . 1 . . . . . 87 TYR N . 52471 1 203 . 1 . 1 46 46 ARG H H 1 9.774 0.002 . 1 . . . . . 88 ARG H . 52471 1 204 . 1 . 1 46 46 ARG C C 13 178.646 0.006 . 1 . . . . . 88 ARG C . 52471 1 205 . 1 . 1 46 46 ARG CA C 13 55.950 0.018 . 1 . . . . . 88 ARG CA . 52471 1 206 . 1 . 1 46 46 ARG CB C 13 37.332 0.006 . 1 . . . . . 88 ARG CB . 52471 1 207 . 1 . 1 46 46 ARG N N 15 121.702 0.031 . 1 . . . . . 88 ARG N . 52471 1 208 . 1 . 1 47 47 ARG H H 1 8.733 0.001 . 1 . . . . . 89 ARG H . 52471 1 209 . 1 . 1 47 47 ARG C C 13 177.376 0.006 . 1 . . . . . 89 ARG C . 52471 1 210 . 1 . 1 47 47 ARG CA C 13 59.091 0.023 . 1 . . . . . 89 ARG CA . 52471 1 211 . 1 . 1 47 47 ARG CB C 13 32.206 0.002 . 1 . . . . . 89 ARG CB . 52471 1 212 . 1 . 1 47 47 ARG N N 15 132.313 0.036 . 1 . . . . . 89 ARG N . 52471 1 213 . 1 . 1 48 48 ALA H H 1 9.554 0.002 . 1 . . . . . 90 ALA H . 52471 1 214 . 1 . 1 48 48 ALA C C 13 179.804 0.009 . 1 . . . . . 90 ALA C . 52471 1 215 . 1 . 1 48 48 ALA CA C 13 54.136 0.001 . 1 . . . . . 90 ALA CA . 52471 1 216 . 1 . 1 48 48 ALA CB C 13 23.612 0.006 . 1 . . . . . 90 ALA CB . 52471 1 217 . 1 . 1 48 48 ALA N N 15 131.788 0.036 . 1 . . . . . 90 ALA N . 52471 1 218 . 1 . 1 49 49 THR H H 1 8.445 0.004 . 1 . . . . . 91 THR H . 52471 1 219 . 1 . 1 49 49 THR C C 13 176.979 0.021 . 1 . . . . . 91 THR C . 52471 1 220 . 1 . 1 49 49 THR CA C 13 64.302 0.000 . 1 . . . . . 91 THR CA . 52471 1 221 . 1 . 1 49 49 THR CB C 13 72.935 0.003 . 1 . . . . . 91 THR CB . 52471 1 222 . 1 . 1 49 49 THR N N 15 116.868 0.020 . 1 . . . . . 91 THR N . 52471 1 223 . 1 . 1 50 50 ARG H H 1 8.772 0.001 . 1 . . . . . 92 ARG H . 52471 1 224 . 1 . 1 50 50 ARG C C 13 177.084 0.059 . 1 . . . . . 92 ARG C . 52471 1 225 . 1 . 1 50 50 ARG CA C 13 58.482 0.000 . 1 . . . . . 92 ARG CA . 52471 1 226 . 1 . 1 50 50 ARG CB C 13 35.558 0.002 . 1 . . . . . 92 ARG CB . 52471 1 227 . 1 . 1 50 50 ARG N N 15 124.646 0.031 . 1 . . . . . 92 ARG N . 52471 1 228 . 1 . 1 51 51 ARG H H 1 8.403 0.001 . 1 . . . . . 93 ARG H . 52471 1 229 . 1 . 1 51 51 ARG C C 13 178.356 0.005 . 1 . . . . . 93 ARG C . 52471 1 230 . 1 . 1 51 51 ARG CA C 13 57.755 0.002 . 1 . . . . . 93 ARG CA . 52471 1 231 . 1 . 1 51 51 ARG CB C 13 35.393 0.020 . 1 . . . . . 93 ARG CB . 52471 1 232 . 1 . 1 51 51 ARG N N 15 123.128 0.045 . 1 . . . . . 93 ARG N . 52471 1 233 . 1 . 1 52 52 ILE H H 1 8.653 0.001 . 1 . . . . . 94 ILE H . 52471 1 234 . 1 . 1 52 52 ILE C C 13 177.005 0.006 . 1 . . . . . 94 ILE C . 52471 1 235 . 1 . 1 52 52 ILE CA C 13 62.409 0.000 . 1 . . . . . 94 ILE CA . 52471 1 236 . 1 . 1 52 52 ILE CB C 13 44.315 0.009 . 1 . . . . . 94 ILE CB . 52471 1 237 . 1 . 1 52 52 ILE N N 15 120.403 0.020 . 1 . . . . . 94 ILE N . 52471 1 238 . 1 . 1 53 53 ARG H H 1 8.513 0.001 . 1 . . . . . 95 ARG H . 52471 1 239 . 1 . 1 53 53 ARG C C 13 179.669 0.006 . 1 . . . . . 95 ARG C . 52471 1 240 . 1 . 1 53 53 ARG CA C 13 59.138 0.001 . 1 . . . . . 95 ARG CA . 52471 1 241 . 1 . 1 53 53 ARG CB C 13 33.405 0.000 . 1 . . . . . 95 ARG CB . 52471 1 242 . 1 . 1 53 53 ARG N N 15 125.094 0.034 . 1 . . . . . 95 ARG N . 52471 1 243 . 1 . 1 54 54 GLY H H 1 8.691 0.001 . 1 . . . . . 96 GLY H . 52471 1 244 . 1 . 1 54 54 GLY C C 13 178.242 0.010 . 1 . . . . . 96 GLY C . 52471 1 245 . 1 . 1 54 54 GLY CA C 13 47.037 0.002 . 1 . . . . . 96 GLY CA . 52471 1 246 . 1 . 1 54 54 GLY N N 15 113.192 0.024 . 1 . . . . . 96 GLY N . 52471 1 247 . 1 . 1 55 55 GLY H H 1 8.740 0.006 . 1 . . . . . 97 GLY H . 52471 1 248 . 1 . 1 55 55 GLY C C 13 176.925 0.032 . 1 . . . . . 97 GLY C . 52471 1 249 . 1 . 1 55 55 GLY CA C 13 49.266 0.000 . 1 . . . . . 97 GLY CA . 52471 1 250 . 1 . 1 55 55 GLY N N 15 109.149 0.058 . 1 . . . . . 97 GLY N . 52471 1 251 . 1 . 1 56 56 ASP H H 1 8.123 0.001 . 1 . . . . . 98 ASP H . 52471 1 252 . 1 . 1 56 56 ASP C C 13 179.747 0.005 . 1 . . . . . 98 ASP C . 52471 1 253 . 1 . 1 56 56 ASP CA C 13 55.785 0.008 . 1 . . . . . 98 ASP CA . 52471 1 254 . 1 . 1 56 56 ASP CB C 13 42.918 0.058 . 1 . . . . . 98 ASP CB . 52471 1 255 . 1 . 1 56 56 ASP N N 15 118.156 0.021 . 1 . . . . . 98 ASP N . 52471 1 256 . 1 . 1 57 57 GLY H H 1 8.172 0.001 . 1 . . . . . 99 GLY H . 52471 1 257 . 1 . 1 57 57 GLY C C 13 176.796 0.016 . 1 . . . . . 99 GLY C . 52471 1 258 . 1 . 1 57 57 GLY CA C 13 48.030 0.002 . 1 . . . . . 99 GLY CA . 52471 1 259 . 1 . 1 57 57 GLY N N 15 108.054 0.015 . 1 . . . . . 99 GLY N . 52471 1 260 . 1 . 1 58 58 LYS H H 1 7.906 0.001 . 1 . . . . . 100 LYS H . 52471 1 261 . 1 . 1 58 58 LYS C C 13 179.711 0.015 . 1 . . . . . 100 LYS C . 52471 1 262 . 1 . 1 58 58 LYS CA C 13 58.438 0.006 . 1 . . . . . 100 LYS CA . 52471 1 263 . 1 . 1 58 58 LYS CB C 13 35.487 0.001 . 1 . . . . . 100 LYS CB . 52471 1 264 . 1 . 1 58 58 LYS N N 15 120.697 0.067 . 1 . . . . . 100 LYS N . 52471 1 265 . 1 . 1 59 59 MET H H 1 8.633 0.001 . 1 . . . . . 101 MET H . 52471 1 266 . 1 . 1 59 59 MET C C 13 179.015 0.008 . 1 . . . . . 101 MET C . 52471 1 267 . 1 . 1 59 59 MET CA C 13 57.517 0.001 . 1 . . . . . 101 MET CA . 52471 1 268 . 1 . 1 59 59 MET CB C 13 34.442 0.079 . 1 . . . . . 101 MET CB . 52471 1 269 . 1 . 1 59 59 MET N N 15 121.583 0.038 . 1 . . . . . 101 MET N . 52471 1 270 . 1 . 1 60 60 LYS H H 1 8.976 0.001 . 1 . . . . . 102 LYS H . 52471 1 271 . 1 . 1 60 60 LYS C C 13 177.668 0.020 . 1 . . . . . 102 LYS C . 52471 1 272 . 1 . 1 60 60 LYS CA C 13 58.148 0.056 . 1 . . . . . 102 LYS CA . 52471 1 273 . 1 . 1 60 60 LYS CB C 13 37.272 0.019 . 1 . . . . . 102 LYS CB . 52471 1 274 . 1 . 1 60 60 LYS N N 15 123.168 0.033 . 1 . . . . . 102 LYS N . 52471 1 275 . 1 . 1 61 61 ASP H H 1 8.418 0.001 . 1 . . . . . 103 ASP H . 52471 1 276 . 1 . 1 61 61 ASP C C 13 179.085 0.021 . 1 . . . . . 103 ASP C . 52471 1 277 . 1 . 1 61 61 ASP CA C 13 57.396 0.010 . 1 . . . . . 103 ASP CA . 52471 1 278 . 1 . 1 61 61 ASP CB C 13 44.281 0.002 . 1 . . . . . 103 ASP CB . 52471 1 279 . 1 . 1 61 61 ASP N N 15 122.145 0.025 . 1 . . . . . 103 ASP N . 52471 1 280 . 1 . 1 62 62 LEU H H 1 8.360 0.001 . 1 . . . . . 104 LEU H . 52471 1 281 . 1 . 1 62 62 LEU C C 13 179.885 0.016 . 1 . . . . . 104 LEU C . 52471 1 282 . 1 . 1 62 62 LEU CA C 13 56.464 0.092 . 1 . . . . . 104 LEU CA . 52471 1 283 . 1 . 1 62 62 LEU CB C 13 45.392 0.007 . 1 . . . . . 104 LEU CB . 52471 1 284 . 1 . 1 62 62 LEU N N 15 123.222 0.021 . 1 . . . . . 104 LEU N . 52471 1 285 . 1 . 1 63 63 SER H H 1 8.292 0.001 . 1 . . . . . 105 SER H . 52471 1 286 . 1 . 1 63 63 SER C C 13 174.963 0.000 . 1 . . . . . 105 SER C . 52471 1 287 . 1 . 1 63 63 SER CA C 13 60.706 0.000 . 1 . . . . . 105 SER CA . 52471 1 288 . 1 . 1 63 63 SER CB C 13 65.323 0.000 . 1 . . . . . 105 SER CB . 52471 1 289 . 1 . 1 63 63 SER N N 15 118.022 0.025 . 1 . . . . . 105 SER N . 52471 1 290 . 1 . 1 64 64 PRO C C 13 177.537 0.003 . 1 . . . . . 106 PRO C . 52471 1 291 . 1 . 1 64 64 PRO CA C 13 66.236 0.000 . 1 . . . . . 106 PRO CA . 52471 1 292 . 1 . 1 64 64 PRO CB C 13 35.275 0.000 . 1 . . . . . 106 PRO CB . 52471 1 293 . 1 . 1 65 65 ARG H H 1 8.175 0.002 . 1 . . . . . 107 ARG H . 52471 1 294 . 1 . 1 65 65 ARG C C 13 176.936 0.023 . 1 . . . . . 107 ARG C . 52471 1 295 . 1 . 1 65 65 ARG CA C 13 57.401 0.037 . 1 . . . . . 107 ARG CA . 52471 1 296 . 1 . 1 65 65 ARG CB C 13 37.697 0.019 . 1 . . . . . 107 ARG CB . 52471 1 297 . 1 . 1 65 65 ARG N N 15 120.106 0.026 . 1 . . . . . 107 ARG N . 52471 1 298 . 1 . 1 66 66 TRP H H 1 9.379 0.001 . 1 . . . . . 108 TRP H . 52471 1 299 . 1 . 1 66 66 TRP C C 13 177.757 0.004 . 1 . . . . . 108 TRP C . 52471 1 300 . 1 . 1 66 66 TRP CA C 13 58.582 0.002 . 1 . . . . . 108 TRP CA . 52471 1 301 . 1 . 1 66 66 TRP CB C 13 33.758 0.019 . 1 . . . . . 108 TRP CB . 52471 1 302 . 1 . 1 66 66 TRP N N 15 121.573 0.022 . 1 . . . . . 108 TRP N . 52471 1 303 . 1 . 1 67 67 TYR H H 1 8.609 0.001 . 1 . . . . . 109 TYR H . 52471 1 304 . 1 . 1 67 67 TYR C C 13 178.025 0.012 . 1 . . . . . 109 TYR C . 52471 1 305 . 1 . 1 67 67 TYR CA C 13 59.905 0.015 . 1 . . . . . 109 TYR CA . 52471 1 306 . 1 . 1 67 67 TYR CB C 13 45.824 0.015 . 1 . . . . . 109 TYR CB . 52471 1 307 . 1 . 1 67 67 TYR N N 15 119.550 0.102 . 1 . . . . . 109 TYR N . 52471 1 308 . 1 . 1 68 68 PHE H H 1 9.492 0.001 . 1 . . . . . 110 PHE H . 52471 1 309 . 1 . 1 68 68 PHE C C 13 177.814 0.004 . 1 . . . . . 110 PHE C . 52471 1 310 . 1 . 1 68 68 PHE CA C 13 59.542 0.005 . 1 . . . . . 110 PHE CA . 52471 1 311 . 1 . 1 68 68 PHE CB C 13 42.484 0.001 . 1 . . . . . 110 PHE CB . 52471 1 312 . 1 . 1 68 68 PHE N N 15 121.553 0.028 . 1 . . . . . 110 PHE N . 52471 1 313 . 1 . 1 69 69 TYR H H 1 8.311 0.001 . 1 . . . . . 111 TYR H . 52471 1 314 . 1 . 1 69 69 TYR C C 13 174.534 0.013 . 1 . . . . . 111 TYR C . 52471 1 315 . 1 . 1 69 69 TYR CA C 13 59.731 0.002 . 1 . . . . . 111 TYR CA . 52471 1 316 . 1 . 1 69 69 TYR CB C 13 43.329 0.011 . 1 . . . . . 111 TYR CB . 52471 1 317 . 1 . 1 69 69 TYR N N 15 128.462 0.030 . 1 . . . . . 111 TYR N . 52471 1 318 . 1 . 1 70 70 TYR H H 1 6.852 0.002 . 1 . . . . . 112 TYR H . 52471 1 319 . 1 . 1 70 70 TYR C C 13 179.469 0.008 . 1 . . . . . 112 TYR C . 52471 1 320 . 1 . 1 70 70 TYR CA C 13 62.877 0.019 . 1 . . . . . 112 TYR CA . 52471 1 321 . 1 . 1 70 70 TYR CB C 13 42.188 0.066 . 1 . . . . . 112 TYR CB . 52471 1 322 . 1 . 1 70 70 TYR N N 15 116.299 0.023 . 1 . . . . . 112 TYR N . 52471 1 323 . 1 . 1 71 71 LEU H H 1 9.077 0.002 . 1 . . . . . 113 LEU H . 52471 1 324 . 1 . 1 71 71 LEU C C 13 178.987 0.010 . 1 . . . . . 113 LEU C . 52471 1 325 . 1 . 1 71 71 LEU CA C 13 59.619 0.013 . 1 . . . . . 113 LEU CA . 52471 1 326 . 1 . 1 71 71 LEU CB C 13 47.717 0.004 . 1 . . . . . 113 LEU CB . 52471 1 327 . 1 . 1 71 71 LEU N N 15 124.804 0.022 . 1 . . . . . 113 LEU N . 52471 1 328 . 1 . 1 72 72 GLY H H 1 9.914 0.002 . 1 . . . . . 114 GLY H . 52471 1 329 . 1 . 1 72 72 GLY C C 13 176.268 0.002 . 1 . . . . . 114 GLY C . 52471 1 330 . 1 . 1 72 72 GLY CA C 13 48.823 0.000 . 1 . . . . . 114 GLY CA . 52471 1 331 . 1 . 1 72 72 GLY N N 15 114.249 0.024 . 1 . . . . . 114 GLY N . 52471 1 332 . 1 . 1 73 73 THR H H 1 8.168 0.001 . 1 . . . . . 115 THR H . 52471 1 333 . 1 . 1 73 73 THR C C 13 177.258 0.009 . 1 . . . . . 115 THR C . 52471 1 334 . 1 . 1 73 73 THR CA C 13 62.120 0.016 . 1 . . . . . 115 THR CA . 52471 1 335 . 1 . 1 73 73 THR CB C 13 76.501 0.002 . 1 . . . . . 115 THR CB . 52471 1 336 . 1 . 1 73 73 THR N N 15 108.724 0.081 . 1 . . . . . 115 THR N . 52471 1 337 . 1 . 1 74 74 GLY H H 1 9.160 0.002 . 1 . . . . . 116 GLY H . 52471 1 338 . 1 . 1 74 74 GLY C C 13 175.048 0.000 . 1 . . . . . 116 GLY C . 52471 1 339 . 1 . 1 74 74 GLY CA C 13 48.337 0.000 . 1 . . . . . 116 GLY CA . 52471 1 340 . 1 . 1 74 74 GLY N N 15 107.079 0.023 . 1 . . . . . 116 GLY N . 52471 1 341 . 1 . 1 75 75 PRO C C 13 180.064 0.057 . 1 . . . . . 117 PRO C . 52471 1 342 . 1 . 1 75 75 PRO CA C 13 67.403 0.000 . 1 . . . . . 117 PRO CA . 52471 1 343 . 1 . 1 75 75 PRO CB C 13 34.894 0.000 . 1 . . . . . 117 PRO CB . 52471 1 344 . 1 . 1 76 76 GLU H H 1 7.646 0.001 . 1 . . . . . 118 GLU H . 52471 1 345 . 1 . 1 76 76 GLU C C 13 179.766 0.032 . 1 . . . . . 118 GLU C . 52471 1 346 . 1 . 1 76 76 GLU CA C 13 55.430 0.000 . 1 . . . . . 118 GLU CA . 52471 1 347 . 1 . 1 76 76 GLU CB C 13 28.220 0.013 . 1 . . . . . 118 GLU CB . 52471 1 348 . 1 . 1 76 76 GLU N N 15 114.757 0.033 . 1 . . . . . 118 GLU N . 52471 1 349 . 1 . 1 77 77 ALA H H 1 7.010 0.001 . 1 . . . . . 119 ALA H . 52471 1 350 . 1 . 1 77 77 ALA C C 13 180.054 0.014 . 1 . . . . . 119 ALA C . 52471 1 351 . 1 . 1 77 77 ALA CA C 13 58.135 0.019 . 1 . . . . . 119 ALA CA . 52471 1 352 . 1 . 1 77 77 ALA CB C 13 21.306 0.000 . 1 . . . . . 119 ALA CB . 52471 1 353 . 1 . 1 77 77 ALA N N 15 123.050 0.028 . 1 . . . . . 119 ALA N . 52471 1 354 . 1 . 1 78 78 GLY H H 1 8.270 0.001 . 1 . . . . . 120 GLY H . 52471 1 355 . 1 . 1 78 78 GLY C C 13 177.425 0.014 . 1 . . . . . 120 GLY C . 52471 1 356 . 1 . 1 78 78 GLY CA C 13 47.526 0.008 . 1 . . . . . 120 GLY CA . 52471 1 357 . 1 . 1 78 78 GLY N N 15 101.056 0.030 . 1 . . . . . 120 GLY N . 52471 1 358 . 1 . 1 79 79 LEU H H 1 7.552 0.001 . 1 . . . . . 121 LEU H . 52471 1 359 . 1 . 1 79 79 LEU C C 13 177.548 0.000 . 1 . . . . . 121 LEU C . 52471 1 360 . 1 . 1 79 79 LEU CA C 13 55.062 0.000 . 1 . . . . . 121 LEU CA . 52471 1 361 . 1 . 1 79 79 LEU CB C 13 45.073 0.000 . 1 . . . . . 121 LEU CB . 52471 1 362 . 1 . 1 79 79 LEU N N 15 122.977 0.030 . 1 . . . . . 121 LEU N . 52471 1 363 . 1 . 1 80 80 PRO C C 13 176.941 0.013 . 1 . . . . . 122 PRO C . 52471 1 364 . 1 . 1 80 80 PRO CA C 13 64.244 0.000 . 1 . . . . . 122 PRO CA . 52471 1 365 . 1 . 1 80 80 PRO CB C 13 34.627 0.000 . 1 . . . . . 122 PRO CB . 52471 1 366 . 1 . 1 81 81 TYR H H 1 8.510 0.001 . 1 . . . . . 123 TYR H . 52471 1 367 . 1 . 1 81 81 TYR C C 13 179.768 0.006 . 1 . . . . . 123 TYR C . 52471 1 368 . 1 . 1 81 81 TYR CA C 13 62.283 0.042 . 1 . . . . . 123 TYR CA . 52471 1 369 . 1 . 1 81 81 TYR CB C 13 40.460 0.027 . 1 . . . . . 123 TYR CB . 52471 1 370 . 1 . 1 81 81 TYR N N 15 118.935 0.029 . 1 . . . . . 123 TYR N . 52471 1 371 . 1 . 1 82 82 GLY H H 1 3.040 0.007 . 1 . . . . . 124 GLY H . 52471 1 372 . 1 . 1 82 82 GLY C C 13 176.582 0.014 . 1 . . . . . 124 GLY C . 52471 1 373 . 1 . 1 82 82 GLY CA C 13 47.384 0.023 . 1 . . . . . 124 GLY CA . 52471 1 374 . 1 . 1 82 82 GLY N N 15 112.258 0.015 . 1 . . . . . 124 GLY N . 52471 1 375 . 1 . 1 83 83 ALA H H 1 7.328 0.002 . 1 . . . . . 125 ALA H . 52471 1 376 . 1 . 1 83 83 ALA C C 13 180.616 0.011 . 1 . . . . . 125 ALA C . 52471 1 377 . 1 . 1 83 83 ALA CA C 13 55.763 0.015 . 1 . . . . . 125 ALA CA . 52471 1 378 . 1 . 1 83 83 ALA CB C 13 22.400 0.024 . 1 . . . . . 125 ALA CB . 52471 1 379 . 1 . 1 83 83 ALA N N 15 123.656 0.056 . 1 . . . . . 125 ALA N . 52471 1 380 . 1 . 1 84 84 ASN H H 1 8.795 0.001 . 1 . . . . . 126 ASN H . 52471 1 381 . 1 . 1 84 84 ASN C C 13 177.259 0.027 . 1 . . . . . 126 ASN C . 52471 1 382 . 1 . 1 84 84 ASN CA C 13 56.303 0.003 . 1 . . . . . 126 ASN CA . 52471 1 383 . 1 . 1 84 84 ASN CB C 13 41.852 0.003 . 1 . . . . . 126 ASN CB . 52471 1 384 . 1 . 1 84 84 ASN N N 15 121.922 0.026 . 1 . . . . . 126 ASN N . 52471 1 385 . 1 . 1 85 85 LYS H H 1 8.710 0.001 . 1 . . . . . 127 LYS H . 52471 1 386 . 1 . 1 85 85 LYS C C 13 176.994 0.005 . 1 . . . . . 127 LYS C . 52471 1 387 . 1 . 1 85 85 LYS CA C 13 59.376 0.018 . 1 . . . . . 127 LYS CA . 52471 1 388 . 1 . 1 85 85 LYS CB C 13 37.832 0.011 . 1 . . . . . 127 LYS CB . 52471 1 389 . 1 . 1 85 85 LYS N N 15 128.006 0.033 . 1 . . . . . 127 LYS N . 52471 1 390 . 1 . 1 86 86 ASP H H 1 8.615 0.001 . 1 . . . . . 128 ASP H . 52471 1 391 . 1 . 1 86 86 ASP C C 13 179.675 0.028 . 1 . . . . . 128 ASP C . 52471 1 392 . 1 . 1 86 86 ASP CA C 13 59.275 0.003 . 1 . . . . . 128 ASP CA . 52471 1 393 . 1 . 1 86 86 ASP CB C 13 44.003 0.001 . 1 . . . . . 128 ASP CB . 52471 1 394 . 1 . 1 86 86 ASP N N 15 125.832 0.031 . 1 . . . . . 128 ASP N . 52471 1 395 . 1 . 1 87 87 GLY H H 1 8.948 0.002 . 1 . . . . . 129 GLY H . 52471 1 396 . 1 . 1 87 87 GLY C C 13 174.287 0.006 . 1 . . . . . 129 GLY C . 52471 1 397 . 1 . 1 87 87 GLY CA C 13 48.248 0.012 . 1 . . . . . 129 GLY CA . 52471 1 398 . 1 . 1 87 87 GLY N N 15 113.026 0.014 . 1 . . . . . 129 GLY N . 52471 1 399 . 1 . 1 88 88 ILE H H 1 7.818 0.001 . 1 . . . . . 130 ILE H . 52471 1 400 . 1 . 1 88 88 ILE C C 13 179.540 0.007 . 1 . . . . . 130 ILE C . 52471 1 401 . 1 . 1 88 88 ILE CA C 13 60.654 0.000 . 1 . . . . . 130 ILE CA . 52471 1 402 . 1 . 1 88 88 ILE CB C 13 40.653 0.020 . 1 . . . . . 130 ILE CB . 52471 1 403 . 1 . 1 88 88 ILE N N 15 118.361 0.030 . 1 . . . . . 130 ILE N . 52471 1 404 . 1 . 1 89 89 ILE H H 1 8.887 0.001 . 1 . . . . . 131 ILE H . 52471 1 405 . 1 . 1 89 89 ILE C C 13 177.323 0.007 . 1 . . . . . 131 ILE C . 52471 1 406 . 1 . 1 89 89 ILE CA C 13 60.983 0.051 . 1 . . . . . 131 ILE CA . 52471 1 407 . 1 . 1 89 89 ILE CB C 13 44.128 0.022 . 1 . . . . . 131 ILE CB . 52471 1 408 . 1 . 1 89 89 ILE N N 15 123.998 0.020 . 1 . . . . . 131 ILE N . 52471 1 409 . 1 . 1 90 90 TRP H H 1 8.653 0.001 . 1 . . . . . 132 TRP H . 52471 1 410 . 1 . 1 90 90 TRP C C 13 179.344 0.006 . 1 . . . . . 132 TRP C . 52471 1 411 . 1 . 1 90 90 TRP CA C 13 59.751 0.005 . 1 . . . . . 132 TRP CA . 52471 1 412 . 1 . 1 90 90 TRP CB C 13 33.427 0.001 . 1 . . . . . 132 TRP CB . 52471 1 413 . 1 . 1 90 90 TRP N N 15 125.211 0.034 . 1 . . . . . 132 TRP N . 52471 1 414 . 1 . 1 91 91 VAL H H 1 9.503 0.001 . 1 . . . . . 133 VAL H . 52471 1 415 . 1 . 1 91 91 VAL C C 13 176.668 0.032 . 1 . . . . . 133 VAL C . 52471 1 416 . 1 . 1 91 91 VAL CA C 13 62.268 0.003 . 1 . . . . . 133 VAL CA . 52471 1 417 . 1 . 1 91 91 VAL CB C 13 38.892 0.018 . 1 . . . . . 133 VAL CB . 52471 1 418 . 1 . 1 91 91 VAL N N 15 116.041 0.021 . 1 . . . . . 133 VAL N . 52471 1 419 . 1 . 1 92 92 ALA H H 1 8.598 0.001 . 1 . . . . . 134 ALA H . 52471 1 420 . 1 . 1 92 92 ALA C C 13 179.639 0.002 . 1 . . . . . 134 ALA C . 52471 1 421 . 1 . 1 92 92 ALA CA C 13 55.424 0.002 . 1 . . . . . 134 ALA CA . 52471 1 422 . 1 . 1 92 92 ALA CB C 13 24.392 0.008 . 1 . . . . . 134 ALA CB . 52471 1 423 . 1 . 1 92 92 ALA N N 15 120.033 0.040 . 1 . . . . . 134 ALA N . 52471 1 424 . 1 . 1 93 93 THR H H 1 8.257 0.002 . 1 . . . . . 135 THR H . 52471 1 425 . 1 . 1 93 93 THR C C 13 177.823 0.004 . 1 . . . . . 135 THR C . 52471 1 426 . 1 . 1 93 93 THR CA C 13 64.158 0.011 . 1 . . . . . 135 THR CA . 52471 1 427 . 1 . 1 93 93 THR CB C 13 72.318 0.001 . 1 . . . . . 135 THR CB . 52471 1 428 . 1 . 1 93 93 THR N N 15 117.111 0.008 . 1 . . . . . 135 THR N . 52471 1 429 . 1 . 1 94 94 GLU H H 1 9.010 0.001 . 1 . . . . . 136 GLU H . 52471 1 430 . 1 . 1 94 94 GLU C C 13 180.149 0.004 . 1 . . . . . 136 GLU C . 52471 1 431 . 1 . 1 94 94 GLU CA C 13 61.400 0.008 . 1 . . . . . 136 GLU CA . 52471 1 432 . 1 . 1 94 94 GLU CB C 13 31.785 0.009 . 1 . . . . . 136 GLU CB . 52471 1 433 . 1 . 1 94 94 GLU N N 15 126.074 0.026 . 1 . . . . . 136 GLU N . 52471 1 434 . 1 . 1 95 95 GLY H H 1 8.608 0.001 . 1 . . . . . 137 GLY H . 52471 1 435 . 1 . 1 95 95 GLY C C 13 177.026 0.006 . 1 . . . . . 137 GLY C . 52471 1 436 . 1 . 1 95 95 GLY CA C 13 47.350 0.000 . 1 . . . . . 137 GLY CA . 52471 1 437 . 1 . 1 95 95 GLY N N 15 112.671 0.023 . 1 . . . . . 137 GLY N . 52471 1 438 . 1 . 1 96 96 ALA H H 1 7.482 0.001 . 1 . . . . . 138 ALA H . 52471 1 439 . 1 . 1 96 96 ALA C C 13 179.962 0.005 . 1 . . . . . 138 ALA C . 52471 1 440 . 1 . 1 96 96 ALA CA C 13 55.601 0.002 . 1 . . . . . 138 ALA CA . 52471 1 441 . 1 . 1 96 96 ALA CB C 13 23.009 0.007 . 1 . . . . . 138 ALA CB . 52471 1 442 . 1 . 1 96 96 ALA N N 15 122.841 0.029 . 1 . . . . . 138 ALA N . 52471 1 443 . 1 . 1 97 97 LEU H H 1 8.629 0.001 . 1 . . . . . 139 LEU H . 52471 1 444 . 1 . 1 97 97 LEU C C 13 180.446 0.009 . 1 . . . . . 139 LEU C . 52471 1 445 . 1 . 1 97 97 LEU CA C 13 56.456 0.002 . 1 . . . . . 139 LEU CA . 52471 1 446 . 1 . 1 97 97 LEU CB C 13 46.576 0.003 . 1 . . . . . 139 LEU CB . 52471 1 447 . 1 . 1 97 97 LEU N N 15 120.650 0.027 . 1 . . . . . 139 LEU N . 52471 1 448 . 1 . 1 98 98 ASN H H 1 9.015 0.002 . 1 . . . . . 140 ASN H . 52471 1 449 . 1 . 1 98 98 ASN C C 13 176.633 0.021 . 1 . . . . . 140 ASN C . 52471 1 450 . 1 . 1 98 98 ASN CA C 13 54.732 0.013 . 1 . . . . . 140 ASN CA . 52471 1 451 . 1 . 1 98 98 ASN CB C 13 38.577 0.006 . 1 . . . . . 140 ASN CB . 52471 1 452 . 1 . 1 98 98 ASN N N 15 124.791 0.032 . 1 . . . . . 140 ASN N . 52471 1 453 . 1 . 1 99 99 THR H H 1 7.709 0.001 . 1 . . . . . 141 THR H . 52471 1 454 . 1 . 1 99 99 THR C C 13 174.055 0.000 . 1 . . . . . 141 THR C . 52471 1 455 . 1 . 1 99 99 THR CA C 13 60.528 0.000 . 1 . . . . . 141 THR CA . 52471 1 456 . 1 . 1 99 99 THR CB C 13 72.966 0.000 . 1 . . . . . 141 THR CB . 52471 1 457 . 1 . 1 99 99 THR N N 15 114.717 0.028 . 1 . . . . . 141 THR N . 52471 1 458 . 1 . 1 100 100 PRO C C 13 181.393 0.001 . 1 . . . . . 142 PRO C . 52471 1 459 . 1 . 1 100 100 PRO CA C 13 65.279 0.000 . 1 . . . . . 142 PRO CA . 52471 1 460 . 1 . 1 100 100 PRO CB C 13 35.122 0.000 . 1 . . . . . 142 PRO CB . 52471 1 461 . 1 . 1 101 101 LYS H H 1 8.873 0.001 . 1 . . . . . 143 LYS H . 52471 1 462 . 1 . 1 101 101 LYS C C 13 180.368 0.001 . 1 . . . . . 143 LYS C . 52471 1 463 . 1 . 1 101 101 LYS CA C 13 53.914 0.018 . 1 . . . . . 143 LYS CA . 52471 1 464 . 1 . 1 101 101 LYS CB C 13 29.693 0.003 . 1 . . . . . 143 LYS CB . 52471 1 465 . 1 . 1 101 101 LYS N N 15 119.776 0.022 . 1 . . . . . 143 LYS N . 52471 1 466 . 1 . 1 102 102 ASP H H 1 8.185 0.001 . 1 . . . . . 144 ASP H . 52471 1 467 . 1 . 1 102 102 ASP C C 13 179.080 0.016 . 1 . . . . . 144 ASP C . 52471 1 468 . 1 . 1 102 102 ASP CA C 13 59.691 0.001 . 1 . . . . . 144 ASP CA . 52471 1 469 . 1 . 1 102 102 ASP CB C 13 43.257 0.008 . 1 . . . . . 144 ASP CB . 52471 1 470 . 1 . 1 102 102 ASP N N 15 121.532 0.026 . 1 . . . . . 144 ASP N . 52471 1 471 . 1 . 1 103 103 HIS H H 1 8.721 0.003 . 1 . . . . . 145 HIS H . 52471 1 472 . 1 . 1 103 103 HIS C C 13 178.469 0.007 . 1 . . . . . 145 HIS C . 52471 1 473 . 1 . 1 103 103 HIS CA C 13 60.261 0.013 . 1 . . . . . 145 HIS CA . 52471 1 474 . 1 . 1 103 103 HIS CB C 13 31.758 0.006 . 1 . . . . . 145 HIS CB . 52471 1 475 . 1 . 1 103 103 HIS N N 15 114.310 0.028 . 1 . . . . . 145 HIS N . 52471 1 476 . 1 . 1 104 104 ILE H H 1 6.685 0.002 . 1 . . . . . 146 ILE H . 52471 1 477 . 1 . 1 104 104 ILE C C 13 181.009 0.005 . 1 . . . . . 146 ILE C . 52471 1 478 . 1 . 1 104 104 ILE CA C 13 65.741 0.005 . 1 . . . . . 146 ILE CA . 52471 1 479 . 1 . 1 104 104 ILE CB C 13 41.772 0.009 . 1 . . . . . 146 ILE CB . 52471 1 480 . 1 . 1 104 104 ILE N N 15 122.202 0.031 . 1 . . . . . 146 ILE N . 52471 1 481 . 1 . 1 105 105 GLY H H 1 7.777 0.001 . 1 . . . . . 147 GLY H . 52471 1 482 . 1 . 1 105 105 GLY C C 13 176.853 0.014 . 1 . . . . . 147 GLY C . 52471 1 483 . 1 . 1 105 105 GLY CA C 13 48.570 0.011 . 1 . . . . . 147 GLY CA . 52471 1 484 . 1 . 1 105 105 GLY N N 15 104.607 0.026 . 1 . . . . . 147 GLY N . 52471 1 485 . 1 . 1 106 106 THR H H 1 8.358 0.001 . 1 . . . . . 148 THR H . 52471 1 486 . 1 . 1 106 106 THR C C 13 175.049 0.014 . 1 . . . . . 148 THR C . 52471 1 487 . 1 . 1 106 106 THR CA C 13 62.951 0.024 . 1 . . . . . 148 THR CA . 52471 1 488 . 1 . 1 106 106 THR CB C 13 72.601 0.052 . 1 . . . . . 148 THR CB . 52471 1 489 . 1 . 1 106 106 THR N N 15 111.361 0.026 . 1 . . . . . 148 THR N . 52471 1 490 . 1 . 1 107 107 ARG H H 1 7.684 0.001 . 1 . . . . . 149 ARG H . 52471 1 491 . 1 . 1 107 107 ARG C C 13 177.048 0.010 . 1 . . . . . 149 ARG C . 52471 1 492 . 1 . 1 107 107 ARG CA C 13 57.617 0.002 . 1 . . . . . 149 ARG CA . 52471 1 493 . 1 . 1 107 107 ARG CB C 13 35.207 0.005 . 1 . . . . . 149 ARG CB . 52471 1 494 . 1 . 1 107 107 ARG N N 15 120.432 0.023 . 1 . . . . . 149 ARG N . 52471 1 495 . 1 . 1 108 108 ASN H H 1 8.809 0.002 . 1 . . . . . 150 ASN H . 52471 1 496 . 1 . 1 108 108 ASN C C 13 177.998 0.000 . 1 . . . . . 150 ASN C . 52471 1 497 . 1 . 1 108 108 ASN CA C 13 51.736 0.000 . 1 . . . . . 150 ASN CA . 52471 1 498 . 1 . 1 108 108 ASN CB C 13 41.181 0.000 . 1 . . . . . 150 ASN CB . 52471 1 499 . 1 . 1 108 108 ASN N N 15 124.754 0.040 . 1 . . . . . 150 ASN N . 52471 1 500 . 1 . 1 109 109 PRO C C 13 179.447 0.059 . 1 . . . . . 151 PRO C . 52471 1 501 . 1 . 1 109 109 PRO CA C 13 66.631 0.000 . 1 . . . . . 151 PRO CA . 52471 1 502 . 1 . 1 109 109 PRO CB C 13 34.973 0.000 . 1 . . . . . 151 PRO CB . 52471 1 503 . 1 . 1 110 110 ALA H H 1 7.793 0.004 . 1 . . . . . 152 ALA H . 52471 1 504 . 1 . 1 110 110 ALA C C 13 180.737 0.019 . 1 . . . . . 152 ALA C . 52471 1 505 . 1 . 1 110 110 ALA CA C 13 56.305 0.002 . 1 . . . . . 152 ALA CA . 52471 1 506 . 1 . 1 110 110 ALA CB C 13 21.046 0.001 . 1 . . . . . 152 ALA CB . 52471 1 507 . 1 . 1 110 110 ALA N N 15 118.165 0.024 . 1 . . . . . 152 ALA N . 52471 1 508 . 1 . 1 111 111 ASN H H 1 7.669 0.001 . 1 . . . . . 153 ASN H . 52471 1 509 . 1 . 1 111 111 ASN C C 13 177.653 0.010 . 1 . . . . . 153 ASN C . 52471 1 510 . 1 . 1 111 111 ASN CA C 13 55.819 0.003 . 1 . . . . . 153 ASN CA . 52471 1 511 . 1 . 1 111 111 ASN CB C 13 43.640 0.006 . 1 . . . . . 153 ASN CB . 52471 1 512 . 1 . 1 111 111 ASN N N 15 112.943 0.023 . 1 . . . . . 153 ASN N . 52471 1 513 . 1 . 1 112 112 ASN H H 1 7.780 0.001 . 1 . . . . . 154 ASN H . 52471 1 514 . 1 . 1 112 112 ASN C C 13 175.920 0.007 . 1 . . . . . 154 ASN C . 52471 1 515 . 1 . 1 112 112 ASN CA C 13 56.113 0.001 . 1 . . . . . 154 ASN CA . 52471 1 516 . 1 . 1 112 112 ASN CB C 13 46.555 0.002 . 1 . . . . . 154 ASN CB . 52471 1 517 . 1 . 1 112 112 ASN N N 15 116.464 0.026 . 1 . . . . . 154 ASN N . 52471 1 518 . 1 . 1 113 113 ALA H H 1 8.618 0.002 . 1 . . . . . 155 ALA H . 52471 1 519 . 1 . 1 113 113 ALA C C 13 179.761 0.014 . 1 . . . . . 155 ALA C . 52471 1 520 . 1 . 1 113 113 ALA CA C 13 53.987 0.029 . 1 . . . . . 155 ALA CA . 52471 1 521 . 1 . 1 113 113 ALA CB C 13 22.164 0.007 . 1 . . . . . 155 ALA CB . 52471 1 522 . 1 . 1 113 113 ALA N N 15 127.025 0.071 . 1 . . . . . 155 ALA N . 52471 1 523 . 1 . 1 114 114 ALA H H 1 8.404 0.001 . 1 . . . . . 156 ALA H . 52471 1 524 . 1 . 1 114 114 ALA C C 13 180.371 0.016 . 1 . . . . . 156 ALA C . 52471 1 525 . 1 . 1 114 114 ALA CA C 13 55.238 0.003 . 1 . . . . . 156 ALA CA . 52471 1 526 . 1 . 1 114 114 ALA CB C 13 21.557 0.062 . 1 . . . . . 156 ALA CB . 52471 1 527 . 1 . 1 114 114 ALA N N 15 122.500 0.030 . 1 . . . . . 156 ALA N . 52471 1 528 . 1 . 1 115 115 ILE H H 1 9.482 0.002 . 1 . . . . . 157 ILE H . 52471 1 529 . 1 . 1 115 115 ILE C C 13 179.498 0.009 . 1 . . . . . 157 ILE C . 52471 1 530 . 1 . 1 115 115 ILE CA C 13 64.067 0.002 . 1 . . . . . 157 ILE CA . 52471 1 531 . 1 . 1 115 115 ILE CB C 13 41.836 0.009 . 1 . . . . . 157 ILE CB . 52471 1 532 . 1 . 1 115 115 ILE N N 15 126.248 0.028 . 1 . . . . . 157 ILE N . 52471 1 533 . 1 . 1 116 116 VAL H H 1 8.637 0.001 . 1 . . . . . 158 VAL H . 52471 1 534 . 1 . 1 116 116 VAL C C 13 180.219 0.005 . 1 . . . . . 158 VAL C . 52471 1 535 . 1 . 1 116 116 VAL CA C 13 66.914 0.010 . 1 . . . . . 158 VAL CA . 52471 1 536 . 1 . 1 116 116 VAL CB C 13 33.976 0.019 . 1 . . . . . 158 VAL CB . 52471 1 537 . 1 . 1 116 116 VAL N N 15 128.769 0.032 . 1 . . . . . 158 VAL N . 52471 1 538 . 1 . 1 117 117 LEU H H 1 8.231 0.001 . 1 . . . . . 159 LEU H . 52471 1 539 . 1 . 1 117 117 LEU C C 13 177.915 0.005 . 1 . . . . . 159 LEU C . 52471 1 540 . 1 . 1 117 117 LEU CA C 13 61.525 0.001 . 1 . . . . . 159 LEU CA . 52471 1 541 . 1 . 1 117 117 LEU CB C 13 44.021 0.043 . 1 . . . . . 159 LEU CB . 52471 1 542 . 1 . 1 117 117 LEU N N 15 133.468 0.035 . 1 . . . . . 159 LEU N . 52471 1 543 . 1 . 1 118 118 GLN H H 1 9.240 0.001 . 1 . . . . . 160 GLN H . 52471 1 544 . 1 . 1 118 118 GLN C C 13 176.088 0.010 . 1 . . . . . 160 GLN C . 52471 1 545 . 1 . 1 118 118 GLN CA C 13 57.280 0.008 . 1 . . . . . 160 GLN CA . 52471 1 546 . 1 . 1 118 118 GLN CB C 13 35.066 0.007 . 1 . . . . . 160 GLN CB . 52471 1 547 . 1 . 1 118 118 GLN N N 15 129.050 0.034 . 1 . . . . . 160 GLN N . 52471 1 548 . 1 . 1 119 119 LEU H H 1 8.541 0.001 . 1 . . . . . 161 LEU H . 52471 1 549 . 1 . 1 119 119 LEU C C 13 177.386 0.000 . 1 . . . . . 161 LEU C . 52471 1 550 . 1 . 1 119 119 LEU CA C 13 53.828 0.000 . 1 . . . . . 161 LEU CA . 52471 1 551 . 1 . 1 119 119 LEU CB C 13 43.923 0.000 . 1 . . . . . 161 LEU CB . 52471 1 552 . 1 . 1 119 119 LEU N N 15 123.333 0.033 . 1 . . . . . 161 LEU N . 52471 1 553 . 1 . 1 120 120 PRO C C 13 179.195 0.001 . 1 . . . . . 162 PRO C . 52471 1 554 . 1 . 1 120 120 PRO CA C 13 65.622 0.000 . 1 . . . . . 162 PRO CA . 52471 1 555 . 1 . 1 120 120 PRO CB C 13 34.891 0.000 . 1 . . . . . 162 PRO CB . 52471 1 556 . 1 . 1 121 121 GLN H H 1 8.724 0.001 . 1 . . . . . 163 GLN H . 52471 1 557 . 1 . 1 121 121 GLN C C 13 179.545 0.009 . 1 . . . . . 163 GLN C . 52471 1 558 . 1 . 1 121 121 GLN CA C 13 60.662 0.021 . 1 . . . . . 163 GLN CA . 52471 1 559 . 1 . 1 121 121 GLN CB C 13 31.002 0.012 . 1 . . . . . 163 GLN CB . 52471 1 560 . 1 . 1 121 121 GLN N N 15 123.049 0.009 . 1 . . . . . 163 GLN N . 52471 1 561 . 1 . 1 122 122 GLY H H 1 8.896 0.003 . 1 . . . . . 164 GLY H . 52471 1 562 . 1 . 1 122 122 GLY C C 13 177.156 0.027 . 1 . . . . . 164 GLY C . 52471 1 563 . 1 . 1 122 122 GLY CA C 13 47.601 0.006 . 1 . . . . . 164 GLY CA . 52471 1 564 . 1 . 1 122 122 GLY N N 15 113.345 0.044 . 1 . . . . . 164 GLY N . 52471 1 565 . 1 . 1 123 123 THR H H 1 7.831 0.001 . 1 . . . . . 165 THR H . 52471 1 566 . 1 . 1 123 123 THR C C 13 176.513 0.013 . 1 . . . . . 165 THR C . 52471 1 567 . 1 . 1 123 123 THR CA C 13 65.729 0.002 . 1 . . . . . 165 THR CA . 52471 1 568 . 1 . 1 123 123 THR CB C 13 72.273 0.003 . 1 . . . . . 165 THR CB . 52471 1 569 . 1 . 1 123 123 THR N N 15 117.453 0.017 . 1 . . . . . 165 THR N . 52471 1 570 . 1 . 1 124 124 THR H H 1 8.857 0.000 . 1 . . . . . 166 THR H . 52471 1 571 . 1 . 1 124 124 THR C C 13 176.080 0.005 . 1 . . . . . 166 THR C . 52471 1 572 . 1 . 1 124 124 THR CA C 13 64.282 0.001 . 1 . . . . . 166 THR CA . 52471 1 573 . 1 . 1 124 124 THR CB C 13 73.002 0.003 . 1 . . . . . 166 THR CB . 52471 1 574 . 1 . 1 124 124 THR N N 15 123.158 0.032 . 1 . . . . . 166 THR N . 52471 1 575 . 1 . 1 125 125 LEU H H 1 8.423 0.001 . 1 . . . . . 167 LEU H . 52471 1 576 . 1 . 1 125 125 LEU C C 13 177.342 0.000 . 1 . . . . . 167 LEU C . 52471 1 577 . 1 . 1 125 125 LEU CA C 13 55.164 0.000 . 1 . . . . . 167 LEU CA . 52471 1 578 . 1 . 1 125 125 LEU CB C 13 45.119 0.000 . 1 . . . . . 167 LEU CB . 52471 1 579 . 1 . 1 125 125 LEU N N 15 127.024 0.030 . 1 . . . . . 167 LEU N . 52471 1 580 . 1 . 1 126 126 PRO C C 13 178.264 0.002 . 1 . . . . . 168 PRO C . 52471 1 581 . 1 . 1 126 126 PRO CA C 13 64.787 0.000 . 1 . . . . . 168 PRO CA . 52471 1 582 . 1 . 1 126 126 PRO CB C 13 33.957 0.000 . 1 . . . . . 168 PRO CB . 52471 1 583 . 1 . 1 127 127 LYS H H 1 8.289 0.001 . 1 . . . . . 169 LYS H . 52471 1 584 . 1 . 1 127 127 LYS C C 13 180.553 0.021 . 1 . . . . . 169 LYS C . 52471 1 585 . 1 . 1 127 127 LYS CA C 13 60.537 0.065 . 1 . . . . . 169 LYS CA . 52471 1 586 . 1 . 1 127 127 LYS CB C 13 35.223 0.038 . 1 . . . . . 169 LYS CB . 52471 1 587 . 1 . 1 127 127 LYS N N 15 121.608 0.040 . 1 . . . . . 169 LYS N . 52471 1 588 . 1 . 1 128 128 GLY H H 1 8.774 0.001 . 1 . . . . . 170 GLY H . 52471 1 589 . 1 . 1 128 128 GLY C C 13 175.756 0.018 . 1 . . . . . 170 GLY C . 52471 1 590 . 1 . 1 128 128 GLY CA C 13 47.964 0.074 . 1 . . . . . 170 GLY CA . 52471 1 591 . 1 . 1 128 128 GLY N N 15 110.627 0.063 . 1 . . . . . 170 GLY N . 52471 1 592 . 1 . 1 129 129 PHE H H 1 7.532 0.001 . 1 . . . . . 171 PHE H . 52471 1 593 . 1 . 1 129 129 PHE C C 13 177.722 0.005 . 1 . . . . . 171 PHE C . 52471 1 594 . 1 . 1 129 129 PHE CA C 13 59.874 0.001 . 1 . . . . . 171 PHE CA . 52471 1 595 . 1 . 1 129 129 PHE CB C 13 44.855 0.001 . 1 . . . . . 171 PHE CB . 52471 1 596 . 1 . 1 129 129 PHE N N 15 117.257 0.030 . 1 . . . . . 171 PHE N . 52471 1 597 . 1 . 1 130 130 TYR H H 1 8.662 0.001 . 1 . . . . . 172 TYR H . 52471 1 598 . 1 . 1 130 130 TYR C C 13 176.604 0.021 . 1 . . . . . 172 TYR C . 52471 1 599 . 1 . 1 130 130 TYR CA C 13 59.340 0.072 . 1 . . . . . 172 TYR CA . 52471 1 600 . 1 . 1 130 130 TYR CB C 13 44.297 0.001 . 1 . . . . . 172 TYR CB . 52471 1 601 . 1 . 1 130 130 TYR N N 15 118.556 0.043 . 1 . . . . . 172 TYR N . 52471 1 602 . 1 . 1 131 131 ALA H H 1 8.737 0.000 . 1 . . . . . 173 ALA H . 52471 1 603 . 1 . 1 131 131 ALA C C 13 179.992 0.014 . 1 . . . . . 173 ALA C . 52471 1 604 . 1 . 1 131 131 ALA CA C 13 54.302 0.005 . 1 . . . . . 173 ALA CA . 52471 1 605 . 1 . 1 131 131 ALA CB C 13 21.896 0.009 . 1 . . . . . 173 ALA CB . 52471 1 606 . 1 . 1 131 131 ALA N N 15 126.592 0.029 . 1 . . . . . 173 ALA N . 52471 1 607 . 1 . 1 132 132 GLU H H 1 8.778 0.001 . 1 . . . . . 174 GLU H . 52471 1 608 . 1 . 1 132 132 GLU C C 13 180.163 0.014 . 1 . . . . . 174 GLU C . 52471 1 609 . 1 . 1 132 132 GLU CA C 13 60.439 0.002 . 1 . . . . . 174 GLU CA . 52471 1 610 . 1 . 1 132 132 GLU CB C 13 32.820 0.007 . 1 . . . . . 174 GLU CB . 52471 1 611 . 1 . 1 132 132 GLU N N 15 124.415 0.034 . 1 . . . . . 174 GLU N . 52471 1 612 . 1 . 1 133 133 GLY H H 1 8.784 0.002 . 1 . . . . . 175 GLY H . 52471 1 613 . 1 . 1 133 133 GLY C C 13 177.146 0.014 . 1 . . . . . 175 GLY C . 52471 1 614 . 1 . 1 133 133 GLY CA C 13 47.938 0.011 . 1 . . . . . 175 GLY CA . 52471 1 615 . 1 . 1 133 133 GLY N N 15 110.976 0.026 . 1 . . . . . 175 GLY N . 52471 1 616 . 1 . 1 134 134 SER H H 1 8.170 0.000 . 1 . . . . . 176 SER H . 52471 1 617 . 1 . 1 134 134 SER C C 13 177.472 0.098 . 1 . . . . . 176 SER C . 52471 1 618 . 1 . 1 134 134 SER CA C 13 61.421 0.027 . 1 . . . . . 176 SER CA . 52471 1 619 . 1 . 1 134 134 SER CB C 13 66.920 0.023 . 1 . . . . . 176 SER CB . 52471 1 620 . 1 . 1 134 134 SER N N 15 115.120 0.029 . 1 . . . . . 176 SER N . 52471 1 621 . 1 . 1 135 135 ARG H H 1 8.527 0.001 . 1 . . . . . 177 ARG H . 52471 1 622 . 1 . 1 135 135 ARG C C 13 179.512 0.003 . 1 . . . . . 177 ARG C . 52471 1 623 . 1 . 1 135 135 ARG CA C 13 59.050 0.001 . 1 . . . . . 177 ARG CA . 52471 1 624 . 1 . 1 135 135 ARG CB C 13 33.270 0.001 . 1 . . . . . 177 ARG CB . 52471 1 625 . 1 . 1 135 135 ARG N N 15 122.881 0.031 . 1 . . . . . 177 ARG N . 52471 1 626 . 1 . 1 136 136 GLY H H 1 8.411 0.001 . 1 . . . . . 178 GLY H . 52471 1 627 . 1 . 1 136 136 GLY C C 13 177.265 0.008 . 1 . . . . . 178 GLY C . 52471 1 628 . 1 . 1 136 136 GLY CA C 13 48.135 0.004 . 1 . . . . . 178 GLY CA . 52471 1 629 . 1 . 1 136 136 GLY N N 15 110.042 0.013 . 1 . . . . . 178 GLY N . 52471 1 630 . 1 . 1 137 137 GLY H H 1 8.295 0.001 . 1 . . . . . 179 GLY H . 52471 1 631 . 1 . 1 137 137 GLY C C 13 176.202 0.002 . 1 . . . . . 179 GLY C . 52471 1 632 . 1 . 1 137 137 GLY CA C 13 47.993 0.002 . 1 . . . . . 179 GLY CA . 52471 1 633 . 1 . 1 137 137 GLY N N 15 109.506 0.018 . 1 . . . . . 179 GLY N . 52471 1 634 . 1 . 1 138 138 SER H H 1 7.906 0.001 . 1 . . . . . 180 SER H . 52471 1 635 . 1 . 1 138 138 SER C C 13 176.245 0.000 . 1 . . . . . 180 SER C . 52471 1 636 . 1 . 1 138 138 SER CA C 13 62.813 0.000 . 1 . . . . . 180 SER CA . 52471 1 637 . 1 . 1 138 138 SER CB C 13 67.715 0.000 . 1 . . . . . 180 SER CB . 52471 1 638 . 1 . 1 138 138 SER N N 15 121.189 0.031 . 1 . . . . . 180 SER N . 52471 1 stop_ save_