data_51169 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51169 _Entry.Title ; Solution NMR resonance assignment of PD-L1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-11-05 _Entry.Accession_date 2021-11-05 _Entry.Last_release_date 2021-11-05 _Entry.Original_release_date 2021-11-05 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Domenico Rizzo . . . . 51169 2 Linda Cerofolini . . . 0000-0002-0795-9594 51169 3 Stefano Giuntini . . . . 51169 4 Luisa Iozzino . . . . 51169 5 Carlo Pergola . . . . 51169 6 Francesca Sacco . . . . 51169 7 Angelo Palmese . . . . 51169 8 Enrico Ravera . . . . 51169 9 Claudio Luchinat . . . . 51169 10 Fabio Baroni . . . . 51169 11 Marco Fragai . . . . 51169 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Magnetic Resonance Center (CERM), University of Florence, and (CIRMMP) Via L. Sacconi 6, 50019 Sesto Fiorentino, Italy' . 51169 2 . 'Department of Chemistry "Ugo Schiff", University of Florence, Via della Lastruccia 3, 50019, Sesto Fiorentino, Italy' . 51169 3 . 'Analytical Development Biotech Department, Merck Serono S.p.a, Guidonia, RM, Italy; an affiliate of Merck KGaA' . 51169 4 . 'Consorzio Interuniversitario Risonanze Magnetiche di Metalloproteine (CIRMMP)' . 51169 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51169 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 323 51169 '15N chemical shifts' 111 51169 '1H chemical shifts' 111 51169 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 . . 2022-06-08 . original BMRB . 51169 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51169 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35617699 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Epitope Mapping and Binding Assessment by Solid-State NMR Provide a Way for the Development of Biologics under the Quality by Design Paradigm ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 144 _Citation.Journal_issue 22 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 10006 _Citation.Page_last 10016 _Citation.Year 2022 _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 Domenico Rizzo . . . . 51169 1 2 Linda Cerofolini . . . . 51169 1 3 Stefano Giuntini . . . . 51169 1 4 Luisa Iozzino . . . . 51169 1 5 Carlo Pergola . . . . 51169 1 6 Francesca Sacco . . . . 51169 1 7 Angelo Palmese . . . . 51169 1 8 Enrico Ravera . . . . 51169 1 9 Claudio Luchinat . . . . 51169 1 10 Fabio Baroni . . . . 51169 1 11 Marco Fragai . . . . 51169 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Epitope mapping, SSNMR, PD-L1, High Order Structure, multispecific biologics, quality by design' 51169 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51169 _Assembly.ID 1 _Assembly.Name PD-L1 _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 PD-L1 1 $entity_1 . . yes native no no . . . 51169 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 98 98 SG . . . . . . . . . . . . 51169 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51169 _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 ; MAFTVTVPKDLYVVEYGSNM TIECKFPVEKQLDLAALIVY WEMEDKNIIQFVHGEEDLKV QHSSYRQRARLLKDQLSLGN AALQITDVKLQDAGVYRCMI SYGGADYKRITVKVNAPY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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_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 17 MET . 51169 1 2 18 ALA . 51169 1 3 19 PHE . 51169 1 4 20 THR . 51169 1 5 21 VAL . 51169 1 6 22 THR . 51169 1 7 23 VAL . 51169 1 8 24 PRO . 51169 1 9 25 LYS . 51169 1 10 26 ASP . 51169 1 11 27 LEU . 51169 1 12 28 TYR . 51169 1 13 29 VAL . 51169 1 14 30 VAL . 51169 1 15 31 GLU . 51169 1 16 32 TYR . 51169 1 17 33 GLY . 51169 1 18 34 SER . 51169 1 19 35 ASN . 51169 1 20 36 MET . 51169 1 21 37 THR . 51169 1 22 38 ILE . 51169 1 23 39 GLU . 51169 1 24 40 CYS . 51169 1 25 41 LYS . 51169 1 26 42 PHE . 51169 1 27 43 PRO . 51169 1 28 44 VAL . 51169 1 29 45 GLU . 51169 1 30 46 LYS . 51169 1 31 47 GLN . 51169 1 32 48 LEU . 51169 1 33 49 ASP . 51169 1 34 50 LEU . 51169 1 35 51 ALA . 51169 1 36 52 ALA . 51169 1 37 53 LEU . 51169 1 38 54 ILE . 51169 1 39 55 VAL . 51169 1 40 56 TYR . 51169 1 41 57 TRP . 51169 1 42 58 GLU . 51169 1 43 59 MET . 51169 1 44 60 GLU . 51169 1 45 61 ASP . 51169 1 46 62 LYS . 51169 1 47 63 ASN . 51169 1 48 64 ILE . 51169 1 49 65 ILE . 51169 1 50 66 GLN . 51169 1 51 67 PHE . 51169 1 52 68 VAL . 51169 1 53 69 HIS . 51169 1 54 70 GLY . 51169 1 55 71 GLU . 51169 1 56 72 GLU . 51169 1 57 73 ASP . 51169 1 58 74 LEU . 51169 1 59 75 LYS . 51169 1 60 76 VAL . 51169 1 61 77 GLN . 51169 1 62 78 HIS . 51169 1 63 79 SER . 51169 1 64 80 SER . 51169 1 65 81 TYR . 51169 1 66 82 ARG . 51169 1 67 83 GLN . 51169 1 68 84 ARG . 51169 1 69 85 ALA . 51169 1 70 86 ARG . 51169 1 71 87 LEU . 51169 1 72 88 LEU . 51169 1 73 89 LYS . 51169 1 74 90 ASP . 51169 1 75 91 GLN . 51169 1 76 92 LEU . 51169 1 77 93 SER . 51169 1 78 94 LEU . 51169 1 79 95 GLY . 51169 1 80 96 ASN . 51169 1 81 97 ALA . 51169 1 82 98 ALA . 51169 1 83 99 LEU . 51169 1 84 100 GLN . 51169 1 85 101 ILE . 51169 1 86 102 THR . 51169 1 87 103 ASP . 51169 1 88 104 VAL . 51169 1 89 105 LYS . 51169 1 90 106 LEU . 51169 1 91 107 GLN . 51169 1 92 108 ASP . 51169 1 93 109 ALA . 51169 1 94 110 GLY . 51169 1 95 111 VAL . 51169 1 96 112 TYR . 51169 1 97 113 ARG . 51169 1 98 114 CYS . 51169 1 99 115 MET . 51169 1 100 116 ILE . 51169 1 101 117 SER . 51169 1 102 118 TYR . 51169 1 103 119 GLY . 51169 1 104 120 GLY . 51169 1 105 121 ALA . 51169 1 106 122 ASP . 51169 1 107 123 TYR . 51169 1 108 124 LYS . 51169 1 109 125 ARG . 51169 1 110 126 ILE . 51169 1 111 127 THR . 51169 1 112 128 VAL . 51169 1 113 129 LYS . 51169 1 114 130 VAL . 51169 1 115 131 ASN . 51169 1 116 132 ALA . 51169 1 117 133 PRO . 51169 1 118 134 TYR . 51169 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 . MET 1 1 51169 1 . ALA 2 2 51169 1 . PHE 3 3 51169 1 . THR 4 4 51169 1 . VAL 5 5 51169 1 . THR 6 6 51169 1 . VAL 7 7 51169 1 . PRO 8 8 51169 1 . LYS 9 9 51169 1 . ASP 10 10 51169 1 . LEU 11 11 51169 1 . TYR 12 12 51169 1 . VAL 13 13 51169 1 . VAL 14 14 51169 1 . GLU 15 15 51169 1 . TYR 16 16 51169 1 . GLY 17 17 51169 1 . SER 18 18 51169 1 . ASN 19 19 51169 1 . MET 20 20 51169 1 . THR 21 21 51169 1 . ILE 22 22 51169 1 . GLU 23 23 51169 1 . CYS 24 24 51169 1 . LYS 25 25 51169 1 . PHE 26 26 51169 1 . PRO 27 27 51169 1 . VAL 28 28 51169 1 . GLU 29 29 51169 1 . LYS 30 30 51169 1 . GLN 31 31 51169 1 . LEU 32 32 51169 1 . ASP 33 33 51169 1 . LEU 34 34 51169 1 . ALA 35 35 51169 1 . ALA 36 36 51169 1 . LEU 37 37 51169 1 . ILE 38 38 51169 1 . VAL 39 39 51169 1 . TYR 40 40 51169 1 . TRP 41 41 51169 1 . GLU 42 42 51169 1 . MET 43 43 51169 1 . GLU 44 44 51169 1 . ASP 45 45 51169 1 . LYS 46 46 51169 1 . ASN 47 47 51169 1 . ILE 48 48 51169 1 . ILE 49 49 51169 1 . GLN 50 50 51169 1 . PHE 51 51 51169 1 . VAL 52 52 51169 1 . HIS 53 53 51169 1 . GLY 54 54 51169 1 . GLU 55 55 51169 1 . GLU 56 56 51169 1 . ASP 57 57 51169 1 . LEU 58 58 51169 1 . LYS 59 59 51169 1 . VAL 60 60 51169 1 . GLN 61 61 51169 1 . HIS 62 62 51169 1 . SER 63 63 51169 1 . SER 64 64 51169 1 . TYR 65 65 51169 1 . ARG 66 66 51169 1 . GLN 67 67 51169 1 . ARG 68 68 51169 1 . ALA 69 69 51169 1 . ARG 70 70 51169 1 . LEU 71 71 51169 1 . LEU 72 72 51169 1 . LYS 73 73 51169 1 . ASP 74 74 51169 1 . GLN 75 75 51169 1 . LEU 76 76 51169 1 . SER 77 77 51169 1 . LEU 78 78 51169 1 . GLY 79 79 51169 1 . ASN 80 80 51169 1 . ALA 81 81 51169 1 . ALA 82 82 51169 1 . LEU 83 83 51169 1 . GLN 84 84 51169 1 . ILE 85 85 51169 1 . THR 86 86 51169 1 . ASP 87 87 51169 1 . VAL 88 88 51169 1 . LYS 89 89 51169 1 . LEU 90 90 51169 1 . GLN 91 91 51169 1 . ASP 92 92 51169 1 . ALA 93 93 51169 1 . GLY 94 94 51169 1 . VAL 95 95 51169 1 . TYR 96 96 51169 1 . ARG 97 97 51169 1 . CYS 98 98 51169 1 . MET 99 99 51169 1 . ILE 100 100 51169 1 . SER 101 101 51169 1 . TYR 102 102 51169 1 . GLY 103 103 51169 1 . GLY 104 104 51169 1 . ALA 105 105 51169 1 . ASP 106 106 51169 1 . TYR 107 107 51169 1 . LYS 108 108 51169 1 . ARG 109 109 51169 1 . ILE 110 110 51169 1 . THR 111 111 51169 1 . VAL 112 112 51169 1 . LYS 113 113 51169 1 . VAL 114 114 51169 1 . ASN 115 115 51169 1 . ALA 116 116 51169 1 . PRO 117 117 51169 1 . TYR 118 118 51169 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 51169 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51169 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 51169 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'pET-21a (+) plasmid' . . . 51169 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51169 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PD-L1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 51169 1 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 51169 1 3 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 51169 1 4 NaN3 'natural abundance' . . . . . . 0.1 . . % . . . . 51169 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51169 _Sample.ID 2 _Sample.Name sample_2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PD-L1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 51169 2 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51169 2 3 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 51169 2 4 NaN3 'natural abundance' . . . . . . 0.1 . . % . . . . 51169 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51169 _Sample.ID 3 _Sample.Name sample_3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PD-L1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 50 . . uM . . . . 51169 3 2 HEPES 'natural abundance' . . . . . . 100 . . mM . . . . 51169 3 3 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 51169 3 4 NaN3 'natural abundance' . . . . . . 0.1 . . % . . . . 51169 3 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 51169 _Sample_condition_list.ID 1 _Sample_condition_list.Name cond_1 _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' 0.04 . M 51169 1 pH 8 . pH 51169 1 pressure 1 . atm 51169 1 temperature 298 . K 51169 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 51169 _Sample_condition_list.ID 2 _Sample_condition_list.Name cond_2 _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' 0.04 . M 51169 2 pH 6.8 . pH 51169 2 pressure 1 . atm 51169 2 temperature 298 . K 51169 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51169 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.8 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51169 1 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 51169 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '950 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51169 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '700 MHz' _NMR_spectrometer.Details 'spectrometer equipped with a triple-resonance Cryo-Probe optimized for 13C-direct detection' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 51169 _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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51169 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51169 1 3 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51169 1 4 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51169 1 5 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51169 1 6 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51169 1 7 '3D HNCA' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51169 1 8 '2D CON' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51169 1 9 '2D CACO' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51169 1 10 '2D CBCACO' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51169 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51169 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Reference_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 0.00 na indirect 0.251449530 . . . . . 51169 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 . . . . . 51169 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51169 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 51169 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Chemical_shift_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 2 '2D 1H-15N HSQC' . . . 51169 1 3 '3D CBCA(CO)NH' . . . 51169 1 4 '3D HNCA' . . . 51169 1 5 '3D HNCACB' . . . 51169 1 6 '3D HNCO' . . . 51169 1 7 '3D HNCA' . . . 51169 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 . . 51169 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 4 4 THR H H 1 6.789 0.020 . 1 . . . . . 20 THR H . 51169 1 2 . 1 . 1 4 4 THR C C 13 172.316 0.300 . 1 . . . . . 20 THR C . 51169 1 3 . 1 . 1 4 4 THR CA C 13 60.326 0.300 . 1 . . . . . 20 THR CA . 51169 1 4 . 1 . 1 4 4 THR CB C 13 71.837 0.300 . 1 . . . . . 20 THR CB . 51169 1 5 . 1 . 1 4 4 THR N N 15 121.871 0.300 . 1 . . . . . 20 THR N . 51169 1 6 . 1 . 1 5 5 VAL H H 1 9.502 0.020 . 1 . . . . . 21 VAL H . 51169 1 7 . 1 . 1 5 5 VAL C C 13 175.333 0.300 . 1 . . . . . 21 VAL C . 51169 1 8 . 1 . 1 5 5 VAL CA C 13 60.469 0.300 . 1 . . . . . 21 VAL CA . 51169 1 9 . 1 . 1 5 5 VAL CB C 13 33.328 0.300 . 1 . . . . . 21 VAL CB . 51169 1 10 . 1 . 1 5 5 VAL N N 15 127.159 0.300 . 1 . . . . . 21 VAL N . 51169 1 11 . 1 . 1 6 6 THR H H 1 8.904 0.020 . 1 . . . . . 22 THR H . 51169 1 12 . 1 . 1 6 6 THR C C 13 173.386 0.300 . 1 . . . . . 22 THR C . 51169 1 13 . 1 . 1 6 6 THR CA C 13 59.850 0.300 . 1 . . . . . 22 THR CA . 51169 1 14 . 1 . 1 6 6 THR CB C 13 71.680 0.300 . 1 . . . . . 22 THR CB . 51169 1 15 . 1 . 1 6 6 THR N N 15 118.261 0.300 . 1 . . . . . 22 THR N . 51169 1 16 . 1 . 1 7 7 VAL H H 1 8.617 0.020 . 1 . . . . . 23 VAL H . 51169 1 17 . 1 . 1 7 7 VAL CA C 13 56.395 0.300 . 1 . . . . . 23 VAL CA . 51169 1 18 . 1 . 1 7 7 VAL CB C 13 33.681 0.300 . 1 . . . . . 23 VAL CB . 51169 1 19 . 1 . 1 7 7 VAL N N 15 115.166 0.300 . 1 . . . . . 23 VAL N . 51169 1 20 . 1 . 1 8 8 PRO C C 13 176.682 0.300 . 1 . . . . . 24 PRO C . 51169 1 21 . 1 . 1 8 8 PRO CA C 13 63.865 0.300 . 1 . . . . . 24 PRO CA . 51169 1 22 . 1 . 1 8 8 PRO CB C 13 31.956 0.300 . 1 . . . . . 24 PRO CB . 51169 1 23 . 1 . 1 9 9 LYS H H 1 7.094 0.020 . 1 . . . . . 25 LYS H . 51169 1 24 . 1 . 1 9 9 LYS CA C 13 55.366 0.300 . 1 . . . . . 25 LYS CA . 51169 1 25 . 1 . 1 9 9 LYS CB C 13 35.173 0.300 . 1 . . . . . 25 LYS CB . 51169 1 26 . 1 . 1 9 9 LYS N N 15 113.296 0.300 . 1 . . . . . 25 LYS N . 51169 1 27 . 1 . 1 10 10 ASP H H 1 8.482 0.020 . 1 . . . . . 26 ASP H . 51169 1 28 . 1 . 1 10 10 ASP C C 13 175.111 0.300 . 1 . . . . . 26 ASP C . 51169 1 29 . 1 . 1 10 10 ASP CA C 13 53.700 0.300 . 1 . . . . . 26 ASP CA . 51169 1 30 . 1 . 1 10 10 ASP N N 15 120.544 0.300 . 1 . . . . . 26 ASP N . 51169 1 31 . 1 . 1 11 11 LEU H H 1 7.109 0.020 . 1 . . . . . 27 LEU H . 51169 1 32 . 1 . 1 11 11 LEU C C 13 174.855 0.300 . 1 . . . . . 27 LEU C . 51169 1 33 . 1 . 1 11 11 LEU CA C 13 54.367 0.300 . 1 . . . . . 27 LEU CA . 51169 1 34 . 1 . 1 11 11 LEU CB C 13 44.045 0.300 . 1 . . . . . 27 LEU CB . 51169 1 35 . 1 . 1 11 11 LEU N N 15 122.742 0.300 . 1 . . . . . 27 LEU N . 51169 1 36 . 1 . 1 12 12 TYR H H 1 9.194 0.020 . 1 . . . . . 28 TYR H . 51169 1 37 . 1 . 1 12 12 TYR C C 13 173.484 0.300 . 1 . . . . . 28 TYR C . 51169 1 38 . 1 . 1 12 12 TYR CA C 13 56.861 0.300 . 1 . . . . . 28 TYR CA . 51169 1 39 . 1 . 1 12 12 TYR CB C 13 40.983 0.300 . 1 . . . . . 28 TYR CB . 51169 1 40 . 1 . 1 12 12 TYR N N 15 126.869 0.300 . 1 . . . . . 28 TYR N . 51169 1 41 . 1 . 1 13 13 VAL H H 1 8.353 0.020 . 1 . . . . . 29 VAL H . 51169 1 42 . 1 . 1 13 13 VAL C C 13 176.183 0.300 . 1 . . . . . 29 VAL C . 51169 1 43 . 1 . 1 13 13 VAL CA C 13 61.806 0.300 . 1 . . . . . 29 VAL CA . 51169 1 44 . 1 . 1 13 13 VAL CB C 13 32.033 0.300 . 1 . . . . . 29 VAL CB . 51169 1 45 . 1 . 1 13 13 VAL N N 15 123.580 0.300 . 1 . . . . . 29 VAL N . 51169 1 46 . 1 . 1 14 14 VAL H H 1 8.834 0.020 . 1 . . . . . 30 VAL H . 51169 1 47 . 1 . 1 14 14 VAL C C 13 174.285 0.300 . 1 . . . . . 30 VAL C . 51169 1 48 . 1 . 1 14 14 VAL CA C 13 59.247 0.300 . 1 . . . . . 30 VAL CA . 51169 1 49 . 1 . 1 14 14 VAL CB C 13 35.330 0.300 . 1 . . . . . 30 VAL CB . 51169 1 50 . 1 . 1 14 14 VAL N N 15 123.967 0.300 . 1 . . . . . 30 VAL N . 51169 1 51 . 1 . 1 15 15 GLU H H 1 8.481 0.020 . 1 . . . . . 31 GLU H . 51169 1 52 . 1 . 1 15 15 GLU C C 13 177.029 0.300 . 1 . . . . . 31 GLU C . 51169 1 53 . 1 . 1 15 15 GLU CA C 13 55.129 0.300 . 1 . . . . . 31 GLU CA . 51169 1 54 . 1 . 1 15 15 GLU CB C 13 30.064 0.300 . 1 . . . . . 31 GLU CB . 51169 1 55 . 1 . 1 15 15 GLU N N 15 120.688 0.300 . 1 . . . . . 31 GLU N . 51169 1 56 . 1 . 1 16 16 TYR H H 1 8.423 0.020 . 1 . . . . . 32 TYR H . 51169 1 57 . 1 . 1 16 16 TYR C C 13 176.785 0.300 . 1 . . . . . 32 TYR C . 51169 1 58 . 1 . 1 16 16 TYR CA C 13 60.073 0.300 . 1 . . . . . 32 TYR CA . 51169 1 59 . 1 . 1 16 16 TYR CB C 13 38.254 0.300 . 1 . . . . . 32 TYR CB . 51169 1 60 . 1 . 1 16 16 TYR N N 15 125.192 0.300 . 1 . . . . . 32 TYR N . 51169 1 61 . 1 . 1 17 17 GLY H H 1 9.311 0.020 . 1 . . . . . 33 GLY H . 51169 1 62 . 1 . 1 17 17 GLY C C 13 174.141 0.300 . 1 . . . . . 33 GLY C . 51169 1 63 . 1 . 1 17 17 GLY CA C 13 44.965 0.300 . 1 . . . . . 33 GLY CA . 51169 1 64 . 1 . 1 17 17 GLY N N 15 118.164 0.300 . 1 . . . . . 33 GLY N . 51169 1 65 . 1 . 1 18 18 SER H H 1 7.615 0.020 . 1 . . . . . 34 SER H . 51169 1 66 . 1 . 1 18 18 SER C C 13 171.377 0.300 . 1 . . . . . 34 SER C . 51169 1 67 . 1 . 1 18 18 SER CA C 13 57.910 0.300 . 1 . . . . . 34 SER CA . 51169 1 68 . 1 . 1 18 18 SER CB C 13 64.565 0.300 . 1 . . . . . 34 SER CB . 51169 1 69 . 1 . 1 18 18 SER N N 15 115.778 0.300 . 1 . . . . . 34 SER N . 51169 1 70 . 1 . 1 19 19 ASN H H 1 8.224 0.020 . 1 . . . . . 35 ASN H . 51169 1 71 . 1 . 1 19 19 ASN C C 13 174.699 0.300 . 1 . . . . . 35 ASN C . 51169 1 72 . 1 . 1 19 19 ASN CA C 13 51.440 0.300 . 1 . . . . . 35 ASN CA . 51169 1 73 . 1 . 1 19 19 ASN CB C 13 39.304 0.300 . 1 . . . . . 35 ASN CB . 51169 1 74 . 1 . 1 19 19 ASN N N 15 115.230 0.300 . 1 . . . . . 35 ASN N . 51169 1 75 . 1 . 1 20 20 MET H H 1 8.863 0.020 . 1 . . . . . 36 MET H . 51169 1 76 . 1 . 1 20 20 MET C C 13 173.126 0.300 . 1 . . . . . 36 MET C . 51169 1 77 . 1 . 1 20 20 MET CA C 13 54.322 0.300 . 1 . . . . . 36 MET CA . 51169 1 78 . 1 . 1 20 20 MET CB C 13 36.355 0.300 . 1 . . . . . 36 MET CB . 51169 1 79 . 1 . 1 20 20 MET N N 15 121.871 0.300 . 1 . . . . . 36 MET N . 51169 1 80 . 1 . 1 21 21 THR H H 1 8.144 0.020 . 1 . . . . . 37 THR H . 51169 1 81 . 1 . 1 21 21 THR C C 13 173.436 0.300 . 1 . . . . . 37 THR C . 51169 1 82 . 1 . 1 21 21 THR CA C 13 61.130 0.300 . 1 . . . . . 37 THR CA . 51169 1 83 . 1 . 1 21 21 THR CB C 13 70.033 0.300 . 1 . . . . . 37 THR CB . 51169 1 84 . 1 . 1 21 21 THR N N 15 120.195 0.300 . 1 . . . . . 37 THR N . 51169 1 85 . 1 . 1 22 22 ILE H H 1 8.702 0.020 . 1 . . . . . 38 ILE H . 51169 1 86 . 1 . 1 22 22 ILE C C 13 174.704 0.300 . 1 . . . . . 38 ILE C . 51169 1 87 . 1 . 1 22 22 ILE CA C 13 59.569 0.300 . 1 . . . . . 38 ILE CA . 51169 1 88 . 1 . 1 22 22 ILE CB C 13 39.778 0.300 . 1 . . . . . 38 ILE CB . 51169 1 89 . 1 . 1 22 22 ILE N N 15 122.710 0.300 . 1 . . . . . 38 ILE N . 51169 1 90 . 1 . 1 23 23 GLU H H 1 6.650 0.020 . 1 . . . . . 39 GLU H . 51169 1 91 . 1 . 1 23 23 GLU C C 13 175.333 0.300 . 1 . . . . . 39 GLU C . 51169 1 92 . 1 . 1 23 23 GLU CA C 13 56.211 0.300 . 1 . . . . . 39 GLU CA . 51169 1 93 . 1 . 1 23 23 GLU CB C 13 34.298 0.300 . 1 . . . . . 39 GLU CB . 51169 1 94 . 1 . 1 23 23 GLU N N 15 118.648 0.300 . 1 . . . . . 39 GLU N . 51169 1 95 . 1 . 1 24 24 CYS H H 1 8.621 0.020 . 1 . . . . . 40 CYS H . 51169 1 96 . 1 . 1 24 24 CYS C C 13 171.833 0.300 . 1 . . . . . 40 CYS C . 51169 1 97 . 1 . 1 24 24 CYS CA C 13 55.335 0.300 . 1 . . . . . 40 CYS CA . 51169 1 98 . 1 . 1 24 24 CYS CB C 13 46.139 0.300 . 1 . . . . . 40 CYS CB . 51169 1 99 . 1 . 1 24 24 CYS N N 15 120.195 0.300 . 1 . . . . . 40 CYS N . 51169 1 100 . 1 . 1 25 25 LYS H H 1 9.351 0.020 . 1 . . . . . 41 LYS H . 51169 1 101 . 1 . 1 25 25 LYS C C 13 174.822 0.300 . 1 . . . . . 41 LYS C . 51169 1 102 . 1 . 1 25 25 LYS CA C 13 54.868 0.300 . 1 . . . . . 41 LYS CA . 51169 1 103 . 1 . 1 25 25 LYS CB C 13 34.152 0.300 . 1 . . . . . 41 LYS CB . 51169 1 104 . 1 . 1 25 25 LYS N N 15 123.322 0.300 . 1 . . . . . 41 LYS N . 51169 1 105 . 1 . 1 26 26 PHE H H 1 8.845 0.020 . 1 . . . . . 42 PHE H . 51169 1 106 . 1 . 1 26 26 PHE CA C 13 53.674 0.300 . 1 . . . . . 42 PHE CA . 51169 1 107 . 1 . 1 26 26 PHE CB C 13 39.962 0.300 . 1 . . . . . 42 PHE CB . 51169 1 108 . 1 . 1 26 26 PHE N N 15 118.712 0.300 . 1 . . . . . 42 PHE N . 51169 1 109 . 1 . 1 27 27 PRO C C 13 176.743 0.300 . 1 . . . . . 43 PRO C . 51169 1 110 . 1 . 1 27 27 PRO CA C 13 62.845 0.300 . 1 . . . . . 43 PRO CA . 51169 1 111 . 1 . 1 27 27 PRO CB C 13 31.870 0.300 . 1 . . . . . 43 PRO CB . 51169 1 112 . 1 . 1 28 28 VAL H H 1 8.037 0.020 . 1 . . . . . 44 VAL H . 51169 1 113 . 1 . 1 28 28 VAL C C 13 175.464 0.300 . 1 . . . . . 44 VAL C . 51169 1 114 . 1 . 1 28 28 VAL CA C 13 61.406 0.300 . 1 . . . . . 44 VAL CA . 51169 1 115 . 1 . 1 28 28 VAL CB C 13 34.231 0.300 . 1 . . . . . 44 VAL CB . 51169 1 116 . 1 . 1 28 28 VAL N N 15 121.162 0.300 . 1 . . . . . 44 VAL N . 51169 1 117 . 1 . 1 29 29 GLU H H 1 8.348 0.020 . 1 . . . . . 45 GLU H . 51169 1 118 . 1 . 1 29 29 GLU C C 13 175.978 0.300 . 1 . . . . . 45 GLU C . 51169 1 119 . 1 . 1 29 29 GLU CA C 13 56.121 0.300 . 1 . . . . . 45 GLU CA . 51169 1 120 . 1 . 1 29 29 GLU N N 15 125.594 0.300 . 1 . . . . . 45 GLU N . 51169 1 121 . 1 . 1 30 30 LYS H H 1 8.267 0.020 . 1 . . . . . 46 LYS H . 51169 1 122 . 1 . 1 30 30 LYS C C 13 175.580 0.300 . 1 . . . . . 46 LYS C . 51169 1 123 . 1 . 1 30 30 LYS CA C 13 57.897 0.300 . 1 . . . . . 46 LYS CA . 51169 1 124 . 1 . 1 30 30 LYS N N 15 119.371 0.300 . 1 . . . . . 46 LYS N . 51169 1 125 . 1 . 1 31 31 GLN H H 1 8.178 0.020 . 1 . . . . . 47 GLN H . 51169 1 126 . 1 . 1 31 31 GLN C C 13 175.074 0.300 . 1 . . . . . 47 GLN C . 51169 1 127 . 1 . 1 31 31 GLN CA C 13 55.585 0.300 . 1 . . . . . 47 GLN CA . 51169 1 128 . 1 . 1 31 31 GLN CB C 13 29.734 0.300 . 1 . . . . . 47 GLN CB . 51169 1 129 . 1 . 1 31 31 GLN N N 15 118.804 0.300 . 1 . . . . . 47 GLN N . 51169 1 130 . 1 . 1 32 32 LEU H H 1 8.476 0.020 . 1 . . . . . 48 LEU H . 51169 1 131 . 1 . 1 32 32 LEU C C 13 175.804 0.300 . 1 . . . . . 48 LEU C . 51169 1 132 . 1 . 1 32 32 LEU CA C 13 55.428 0.300 . 1 . . . . . 48 LEU CA . 51169 1 133 . 1 . 1 32 32 LEU CB C 13 43.047 0.300 . 1 . . . . . 48 LEU CB . 51169 1 134 . 1 . 1 32 32 LEU N N 15 126.216 0.300 . 1 . . . . . 48 LEU N . 51169 1 135 . 1 . 1 33 33 ASP H H 1 8.658 0.020 . 1 . . . . . 49 ASP H . 51169 1 136 . 1 . 1 33 33 ASP C C 13 176.717 0.300 . 1 . . . . . 49 ASP C . 51169 1 137 . 1 . 1 33 33 ASP CA C 13 52.202 0.300 . 1 . . . . . 49 ASP CA . 51169 1 138 . 1 . 1 33 33 ASP CB C 13 40.265 0.300 . 1 . . . . . 49 ASP CB . 51169 1 139 . 1 . 1 33 33 ASP N N 15 126.869 0.300 . 1 . . . . . 49 ASP N . 51169 1 140 . 1 . 1 34 34 LEU H H 1 8.584 0.020 . 1 . . . . . 50 LEU H . 51169 1 141 . 1 . 1 34 34 LEU C C 13 178.322 0.300 . 1 . . . . . 50 LEU C . 51169 1 142 . 1 . 1 34 34 LEU CA C 13 57.746 0.300 . 1 . . . . . 50 LEU CA . 51169 1 143 . 1 . 1 34 34 LEU CB C 13 42.239 0.300 . 1 . . . . . 50 LEU CB . 51169 1 144 . 1 . 1 34 34 LEU N N 15 125.353 0.300 . 1 . . . . . 50 LEU N . 51169 1 145 . 1 . 1 35 35 ALA H H 1 8.008 0.020 . 1 . . . . . 51 ALA H . 51169 1 146 . 1 . 1 35 35 ALA C C 13 178.032 0.300 . 1 . . . . . 51 ALA C . 51169 1 147 . 1 . 1 35 35 ALA CA C 13 54.059 0.300 . 1 . . . . . 51 ALA CA . 51169 1 148 . 1 . 1 35 35 ALA CB C 13 17.980 0.300 . 1 . . . . . 51 ALA CB . 51169 1 149 . 1 . 1 35 35 ALA N N 15 117.970 0.300 . 1 . . . . . 51 ALA N . 51169 1 150 . 1 . 1 36 36 ALA H H 1 7.443 0.020 . 1 . . . . . 52 ALA H . 51169 1 151 . 1 . 1 36 36 ALA C C 13 176.581 0.300 . 1 . . . . . 52 ALA C . 51169 1 152 . 1 . 1 36 36 ALA CA C 13 51.348 0.300 . 1 . . . . . 52 ALA CA . 51169 1 153 . 1 . 1 36 36 ALA CB C 13 19.970 0.300 . 1 . . . . . 52 ALA CB . 51169 1 154 . 1 . 1 36 36 ALA N N 15 118.831 0.300 . 1 . . . . . 52 ALA N . 51169 1 155 . 1 . 1 37 37 LEU H H 1 7.219 0.020 . 1 . . . . . 53 LEU H . 51169 1 156 . 1 . 1 37 37 LEU C C 13 175.960 0.300 . 1 . . . . . 53 LEU C . 51169 1 157 . 1 . 1 37 37 LEU CA C 13 55.237 0.300 . 1 . . . . . 53 LEU CA . 51169 1 158 . 1 . 1 37 37 LEU CB C 13 44.371 0.300 . 1 . . . . . 53 LEU CB . 51169 1 159 . 1 . 1 37 37 LEU N N 15 120.808 0.300 . 1 . . . . . 53 LEU N . 51169 1 160 . 1 . 1 38 38 ILE H H 1 9.028 0.020 . 1 . . . . . 54 ILE H . 51169 1 161 . 1 . 1 38 38 ILE C C 13 174.834 0.300 . 1 . . . . . 54 ILE C . 51169 1 162 . 1 . 1 38 38 ILE CA C 13 60.992 0.300 . 1 . . . . . 54 ILE CA . 51169 1 163 . 1 . 1 38 38 ILE CB C 13 41.428 0.300 . 1 . . . . . 54 ILE CB . 51169 1 164 . 1 . 1 38 38 ILE N N 15 128.642 0.300 . 1 . . . . . 54 ILE N . 51169 1 165 . 1 . 1 39 39 VAL H H 1 8.955 0.020 . 1 . . . . . 55 VAL H . 51169 1 166 . 1 . 1 39 39 VAL C C 13 174.270 0.300 . 1 . . . . . 55 VAL C . 51169 1 167 . 1 . 1 39 39 VAL CA C 13 60.851 0.300 . 1 . . . . . 55 VAL CA . 51169 1 168 . 1 . 1 39 39 VAL CB C 13 35.813 0.300 . 1 . . . . . 55 VAL CB . 51169 1 169 . 1 . 1 39 39 VAL N N 15 124.096 0.300 . 1 . . . . . 55 VAL N . 51169 1 170 . 1 . 1 40 40 TYR H H 1 9.289 0.020 . 1 . . . . . 56 TYR H . 51169 1 171 . 1 . 1 40 40 TYR C C 13 175.206 0.300 . 1 . . . . . 56 TYR C . 51169 1 172 . 1 . 1 40 40 TYR CA C 13 54.705 0.300 . 1 . . . . . 56 TYR CA . 51169 1 173 . 1 . 1 40 40 TYR CB C 13 41.249 0.300 . 1 . . . . . 56 TYR CB . 51169 1 174 . 1 . 1 40 40 TYR N N 15 125.450 0.300 . 1 . . . . . 56 TYR N . 51169 1 175 . 1 . 1 41 41 TRP H H 1 8.749 0.020 . 1 . . . . . 57 TRP H . 51169 1 176 . 1 . 1 41 41 TRP C C 13 175.626 0.300 . 1 . . . . . 57 TRP C . 51169 1 177 . 1 . 1 41 41 TRP CA C 13 56.128 0.300 . 1 . . . . . 57 TRP CA . 51169 1 178 . 1 . 1 41 41 TRP CB C 13 33.591 0.300 . 1 . . . . . 57 TRP CB . 51169 1 179 . 1 . 1 41 41 TRP N N 15 119.776 0.300 . 1 . . . . . 57 TRP N . 51169 1 180 . 1 . 1 42 42 GLU H H 1 9.076 0.020 . 1 . . . . . 58 GLU H . 51169 1 181 . 1 . 1 42 42 GLU C C 13 174.090 0.300 . 1 . . . . . 58 GLU C . 51169 1 182 . 1 . 1 42 42 GLU CA C 13 54.383 0.300 . 1 . . . . . 58 GLU CA . 51169 1 183 . 1 . 1 42 42 GLU CB C 13 34.937 0.300 . 1 . . . . . 58 GLU CB . 51169 1 184 . 1 . 1 42 42 GLU N N 15 121.743 0.300 . 1 . . . . . 58 GLU N . 51169 1 185 . 1 . 1 43 43 MET H H 1 8.481 0.020 . 1 . . . . . 59 MET H . 51169 1 186 . 1 . 1 43 43 MET C C 13 174.898 0.300 . 1 . . . . . 59 MET C . 51169 1 187 . 1 . 1 43 43 MET CA C 13 56.240 0.300 . 1 . . . . . 59 MET CA . 51169 1 188 . 1 . 1 43 43 MET CB C 13 34.241 0.300 . 1 . . . . . 59 MET CB . 51169 1 189 . 1 . 1 43 43 MET N N 15 121.162 0.300 . 1 . . . . . 59 MET N . 51169 1 190 . 1 . 1 44 44 GLU H H 1 8.689 0.020 . 1 . . . . . 60 GLU H . 51169 1 191 . 1 . 1 44 44 GLU CA C 13 58.081 0.300 . 1 . . . . . 60 GLU CA . 51169 1 192 . 1 . 1 44 44 GLU CB C 13 26.363 0.300 . 1 . . . . . 60 GLU CB . 51169 1 193 . 1 . 1 44 44 GLU N N 15 122.498 0.300 . 1 . . . . . 60 GLU N . 51169 1 194 . 1 . 1 46 46 LYS H H 1 8.489 0.020 . 1 . . . . . 62 LYS H . 51169 1 195 . 1 . 1 46 46 LYS C C 13 175.131 0.300 . 1 . . . . . 62 LYS C . 51169 1 196 . 1 . 1 46 46 LYS CA C 13 55.511 0.300 . 1 . . . . . 62 LYS CA . 51169 1 197 . 1 . 1 46 46 LYS CB C 13 33.524 0.300 . 1 . . . . . 62 LYS CB . 51169 1 198 . 1 . 1 46 46 LYS N N 15 120.623 0.300 . 1 . . . . . 62 LYS N . 51169 1 199 . 1 . 1 47 47 ASN H H 1 9.039 0.020 . 1 . . . . . 63 ASN H . 51169 1 200 . 1 . 1 47 47 ASN C C 13 173.881 0.300 . 1 . . . . . 63 ASN C . 51169 1 201 . 1 . 1 47 47 ASN CA C 13 55.134 0.300 . 1 . . . . . 63 ASN CA . 51169 1 202 . 1 . 1 47 47 ASN CB C 13 39.570 0.300 . 1 . . . . . 63 ASN CB . 51169 1 203 . 1 . 1 47 47 ASN N N 15 122.549 0.300 . 1 . . . . . 63 ASN N . 51169 1 204 . 1 . 1 48 48 ILE H H 1 8.540 0.020 . 1 . . . . . 64 ILE H . 51169 1 205 . 1 . 1 48 48 ILE C C 13 174.631 0.300 . 1 . . . . . 64 ILE C . 51169 1 206 . 1 . 1 48 48 ILE CA C 13 63.312 0.300 . 1 . . . . . 64 ILE CA . 51169 1 207 . 1 . 1 48 48 ILE CB C 13 39.020 0.300 . 1 . . . . . 64 ILE CB . 51169 1 208 . 1 . 1 48 48 ILE N N 15 124.225 0.300 . 1 . . . . . 64 ILE N . 51169 1 209 . 1 . 1 49 49 ILE H H 1 7.590 0.020 . 1 . . . . . 65 ILE H . 51169 1 210 . 1 . 1 49 49 ILE C C 13 174.861 0.300 . 1 . . . . . 65 ILE C . 51169 1 211 . 1 . 1 49 49 ILE CA C 13 58.555 0.300 . 1 . . . . . 65 ILE CA . 51169 1 212 . 1 . 1 49 49 ILE CB C 13 41.689 0.300 . 1 . . . . . 65 ILE CB . 51169 1 213 . 1 . 1 49 49 ILE N N 15 112.844 0.300 . 1 . . . . . 65 ILE N . 51169 1 214 . 1 . 1 50 50 GLN H H 1 8.584 0.020 . 1 . . . . . 66 GLN H . 51169 1 215 . 1 . 1 50 50 GLN C C 13 172.690 0.300 . 1 . . . . . 66 GLN C . 51169 1 216 . 1 . 1 50 50 GLN CA C 13 55.756 0.300 . 1 . . . . . 66 GLN CA . 51169 1 217 . 1 . 1 50 50 GLN CB C 13 30.777 0.300 . 1 . . . . . 66 GLN CB . 51169 1 218 . 1 . 1 50 50 GLN N N 15 126.283 0.300 . 1 . . . . . 66 GLN N . 51169 1 219 . 1 . 1 51 51 PHE H H 1 9.366 0.020 . 1 . . . . . 67 PHE H . 51169 1 220 . 1 . 1 51 51 PHE C C 13 173.077 0.300 . 1 . . . . . 67 PHE C . 51169 1 221 . 1 . 1 51 51 PHE CA C 13 57.141 0.300 . 1 . . . . . 67 PHE CA . 51169 1 222 . 1 . 1 51 51 PHE CB C 13 41.787 0.300 . 1 . . . . . 67 PHE CB . 51169 1 223 . 1 . 1 51 51 PHE N N 15 129.125 0.300 . 1 . . . . . 67 PHE N . 51169 1 224 . 1 . 1 52 52 VAL H H 1 8.324 0.020 . 1 . . . . . 68 VAL H . 51169 1 225 . 1 . 1 52 52 VAL C C 13 174.669 0.300 . 1 . . . . . 68 VAL C . 51169 1 226 . 1 . 1 52 52 VAL CA C 13 60.876 0.300 . 1 . . . . . 68 VAL CA . 51169 1 227 . 1 . 1 52 52 VAL CB C 13 34.467 0.300 . 1 . . . . . 68 VAL CB . 51169 1 228 . 1 . 1 52 52 VAL N N 15 125.051 0.300 . 1 . . . . . 68 VAL N . 51169 1 229 . 1 . 1 53 53 HIS H H 1 9.006 0.020 . 1 . . . . . 69 HIS H . 51169 1 230 . 1 . 1 53 53 HIS C C 13 175.468 0.300 . 1 . . . . . 69 HIS C . 51169 1 231 . 1 . 1 53 53 HIS CA C 13 56.165 0.300 . 1 . . . . . 69 HIS CA . 51169 1 232 . 1 . 1 53 53 HIS CB C 13 28.002 0.300 . 1 . . . . . 69 HIS CB . 51169 1 233 . 1 . 1 53 53 HIS N N 15 124.890 0.300 . 1 . . . . . 69 HIS N . 51169 1 234 . 1 . 1 54 54 GLY H H 1 8.079 0.020 . 1 . . . . . 70 GLY H . 51169 1 235 . 1 . 1 54 54 GLY C C 13 172.636 0.300 . 1 . . . . . 70 GLY C . 51169 1 236 . 1 . 1 54 54 GLY CA C 13 45.648 0.300 . 1 . . . . . 70 GLY CA . 51169 1 237 . 1 . 1 54 54 GLY N N 15 102.617 0.300 . 1 . . . . . 70 GLY N . 51169 1 238 . 1 . 1 55 55 GLU H H 1 7.002 0.020 . 1 . . . . . 71 GLU H . 51169 1 239 . 1 . 1 55 55 GLU C C 13 174.762 0.300 . 1 . . . . . 71 GLU C . 51169 1 240 . 1 . 1 55 55 GLU CA C 13 54.268 0.300 . 1 . . . . . 71 GLU CA . 51169 1 241 . 1 . 1 55 55 GLU CB C 13 33.289 0.300 . 1 . . . . . 71 GLU CB . 51169 1 242 . 1 . 1 55 55 GLU N N 15 118.293 0.300 . 1 . . . . . 71 GLU N . 51169 1 243 . 1 . 1 56 56 GLU H H 1 8.970 0.020 . 1 . . . . . 72 GLU H . 51169 1 244 . 1 . 1 56 56 GLU C C 13 175.947 0.300 . 1 . . . . . 72 GLU C . 51169 1 245 . 1 . 1 56 56 GLU CA C 13 56.695 0.300 . 1 . . . . . 72 GLU CA . 51169 1 246 . 1 . 1 56 56 GLU CB C 13 31.248 0.300 . 1 . . . . . 72 GLU CB . 51169 1 247 . 1 . 1 56 56 GLU N N 15 123.000 0.300 . 1 . . . . . 72 GLU N . 51169 1 248 . 1 . 1 57 57 ASP H H 1 8.742 0.020 . 1 . . . . . 73 ASP H . 51169 1 249 . 1 . 1 57 57 ASP C C 13 176.857 0.300 . 1 . . . . . 73 ASP C . 51169 1 250 . 1 . 1 57 57 ASP CA C 13 52.986 0.300 . 1 . . . . . 73 ASP CA . 51169 1 251 . 1 . 1 57 57 ASP CB C 13 41.218 0.300 . 1 . . . . . 73 ASP CB . 51169 1 252 . 1 . 1 57 57 ASP N N 15 124.515 0.300 . 1 . . . . . 73 ASP N . 51169 1 253 . 1 . 1 58 58 LEU H H 1 8.661 0.020 . 1 . . . . . 74 LEU H . 51169 1 254 . 1 . 1 58 58 LEU C C 13 179.220 0.300 . 1 . . . . . 74 LEU C . 51169 1 255 . 1 . 1 58 58 LEU CA C 13 55.420 0.300 . 1 . . . . . 74 LEU CA . 51169 1 256 . 1 . 1 58 58 LEU CB C 13 41.362 0.300 . 1 . . . . . 74 LEU CB . 51169 1 257 . 1 . 1 58 58 LEU N N 15 125.095 0.300 . 1 . . . . . 74 LEU N . 51169 1 258 . 1 . 1 59 59 LYS H H 1 8.375 0.020 . 1 . . . . . 75 LYS H . 51169 1 259 . 1 . 1 59 59 LYS C C 13 178.355 0.300 . 1 . . . . . 75 LYS C . 51169 1 260 . 1 . 1 59 59 LYS CA C 13 59.488 0.300 . 1 . . . . . 75 LYS CA . 51169 1 261 . 1 . 1 59 59 LYS CB C 13 31.797 0.300 . 1 . . . . . 75 LYS CB . 51169 1 262 . 1 . 1 59 59 LYS N N 15 119.292 0.300 . 1 . . . . . 75 LYS N . 51169 1 263 . 1 . 1 60 60 VAL H H 1 7.178 0.020 . 1 . . . . . 76 VAL H . 51169 1 264 . 1 . 1 60 60 VAL C C 13 175.347 0.300 . 1 . . . . . 76 VAL C . 51169 1 265 . 1 . 1 60 60 VAL CA C 13 60.619 0.300 . 1 . . . . . 76 VAL CA . 51169 1 266 . 1 . 1 60 60 VAL CB C 13 31.659 0.300 . 1 . . . . . 76 VAL CB . 51169 1 267 . 1 . 1 60 60 VAL N N 15 109.717 0.300 . 1 . . . . . 76 VAL N . 51169 1 268 . 1 . 1 61 61 GLN H H 1 6.874 0.020 . 1 . . . . . 77 GLN H . 51169 1 269 . 1 . 1 61 61 GLN C C 13 176.212 0.300 . 1 . . . . . 77 GLN C . 51169 1 270 . 1 . 1 61 61 GLN CA C 13 56.456 0.300 . 1 . . . . . 77 GLN CA . 51169 1 271 . 1 . 1 61 61 GLN CB C 13 30.855 0.300 . 1 . . . . . 77 GLN CB . 51169 1 272 . 1 . 1 61 61 GLN N N 15 122.774 0.300 . 1 . . . . . 77 GLN N . 51169 1 273 . 1 . 1 62 62 HIS H H 1 9.317 0.020 . 1 . . . . . 78 HIS H . 51169 1 274 . 1 . 1 62 62 HIS C C 13 177.843 0.300 . 1 . . . . . 78 HIS C . 51169 1 275 . 1 . 1 62 62 HIS CA C 13 59.962 0.300 . 1 . . . . . 78 HIS CA . 51169 1 276 . 1 . 1 62 62 HIS CB C 13 31.719 0.300 . 1 . . . . . 78 HIS CB . 51169 1 277 . 1 . 1 62 62 HIS N N 15 129.643 0.300 . 1 . . . . . 78 HIS N . 51169 1 278 . 1 . 1 63 63 SER H H 1 8.309 0.020 . 1 . . . . . 79 SER H . 51169 1 279 . 1 . 1 63 63 SER CA C 13 61.854 0.300 . 1 . . . . . 79 SER CA . 51169 1 280 . 1 . 1 63 63 SER N N 15 122.938 0.300 . 1 . . . . . 79 SER N . 51169 1 281 . 1 . 1 64 64 SER H H 1 9.658 0.020 . 1 . . . . . 80 SER H . 51169 1 282 . 1 . 1 64 64 SER C C 13 175.185 0.300 . 1 . . . . . 80 SER C . 51169 1 283 . 1 . 1 64 64 SER CA C 13 61.071 0.300 . 1 . . . . . 80 SER CA . 51169 1 284 . 1 . 1 64 64 SER N N 15 120.083 0.300 . 1 . . . . . 80 SER N . 51169 1 285 . 1 . 1 65 65 TYR H H 1 8.158 0.020 . 1 . . . . . 81 TYR H . 51169 1 286 . 1 . 1 65 65 TYR C C 13 174.831 0.300 . 1 . . . . . 81 TYR C . 51169 1 287 . 1 . 1 65 65 TYR CA C 13 59.617 0.300 . 1 . . . . . 81 TYR CA . 51169 1 288 . 1 . 1 65 65 TYR CB C 13 39.648 0.300 . 1 . . . . . 81 TYR CB . 51169 1 289 . 1 . 1 65 65 TYR N N 15 118.648 0.300 . 1 . . . . . 81 TYR N . 51169 1 290 . 1 . 1 66 66 ARG H H 1 7.134 0.020 . 1 . . . . . 82 ARG H . 51169 1 291 . 1 . 1 66 66 ARG C C 13 177.729 0.300 . 1 . . . . . 82 ARG C . 51169 1 292 . 1 . 1 66 66 ARG CA C 13 58.209 0.300 . 1 . . . . . 82 ARG CA . 51169 1 293 . 1 . 1 66 66 ARG CB C 13 29.756 0.300 . 1 . . . . . 82 ARG CB . 51169 1 294 . 1 . 1 66 66 ARG N N 15 121.452 0.300 . 1 . . . . . 82 ARG N . 51169 1 295 . 1 . 1 67 67 GLN H H 1 9.281 0.020 . 1 . . . . . 83 GLN H . 51169 1 296 . 1 . 1 67 67 GLN C C 13 175.964 0.300 . 1 . . . . . 83 GLN C . 51169 1 297 . 1 . 1 67 67 GLN CA C 13 58.294 0.300 . 1 . . . . . 83 GLN CA . 51169 1 298 . 1 . 1 67 67 GLN CB C 13 27.558 0.300 . 1 . . . . . 83 GLN CB . 51169 1 299 . 1 . 1 67 67 GLN N N 15 117.675 0.300 . 1 . . . . . 83 GLN N . 51169 1 300 . 1 . 1 68 68 ARG H H 1 8.056 0.020 . 1 . . . . . 84 ARG H . 51169 1 301 . 1 . 1 68 68 ARG C C 13 174.139 0.300 . 1 . . . . . 84 ARG C . 51169 1 302 . 1 . 1 68 68 ARG CA C 13 56.539 0.300 . 1 . . . . . 84 ARG CA . 51169 1 303 . 1 . 1 68 68 ARG CB C 13 32.582 0.300 . 1 . . . . . 84 ARG CB . 51169 1 304 . 1 . 1 68 68 ARG N N 15 116.455 0.300 . 1 . . . . . 84 ARG N . 51169 1 305 . 1 . 1 69 69 ALA H H 1 7.479 0.020 . 1 . . . . . 85 ALA H . 51169 1 306 . 1 . 1 69 69 ALA C C 13 176.431 0.300 . 1 . . . . . 85 ALA C . 51169 1 307 . 1 . 1 69 69 ALA CA C 13 49.992 0.300 . 1 . . . . . 85 ALA CA . 51169 1 308 . 1 . 1 69 69 ALA CB C 13 23.397 0.300 . 1 . . . . . 85 ALA CB . 51169 1 309 . 1 . 1 69 69 ALA N N 15 119.969 0.300 . 1 . . . . . 85 ALA N . 51169 1 310 . 1 . 1 70 70 ARG H H 1 8.786 0.020 . 1 . . . . . 86 ARG H . 51169 1 311 . 1 . 1 70 70 ARG C C 13 173.222 0.300 . 1 . . . . . 86 ARG C . 51169 1 312 . 1 . 1 70 70 ARG CA C 13 54.770 0.300 . 1 . . . . . 86 ARG CA . 51169 1 313 . 1 . 1 70 70 ARG CB C 13 33.524 0.300 . 1 . . . . . 86 ARG CB . 51169 1 314 . 1 . 1 70 70 ARG N N 15 119.969 0.300 . 1 . . . . . 86 ARG N . 51169 1 315 . 1 . 1 71 71 LEU H H 1 8.874 0.020 . 1 . . . . . 87 LEU H . 51169 1 316 . 1 . 1 71 71 LEU C C 13 177.064 0.300 . 1 . . . . . 87 LEU C . 51169 1 317 . 1 . 1 71 71 LEU CA C 13 52.867 0.300 . 1 . . . . . 87 LEU CA . 51169 1 318 . 1 . 1 71 71 LEU CB C 13 43.809 0.300 . 1 . . . . . 87 LEU CB . 51169 1 319 . 1 . 1 71 71 LEU N N 15 123.967 0.300 . 1 . . . . . 87 LEU N . 51169 1 320 . 1 . 1 72 72 LEU H H 1 8.503 0.020 . 1 . . . . . 88 LEU H . 51169 1 321 . 1 . 1 72 72 LEU C C 13 178.215 0.300 . 1 . . . . . 88 LEU C . 51169 1 322 . 1 . 1 72 72 LEU CA C 13 53.940 0.300 . 1 . . . . . 88 LEU CA . 51169 1 323 . 1 . 1 72 72 LEU CB C 13 38.156 0.300 . 1 . . . . . 88 LEU CB . 51169 1 324 . 1 . 1 72 72 LEU N N 15 126.127 0.300 . 1 . . . . . 88 LEU N . 51169 1 325 . 1 . 1 73 73 LYS H H 1 8.415 0.020 . 1 . . . . . 89 LYS H . 51169 1 326 . 1 . 1 73 73 LYS C C 13 177.914 0.300 . 1 . . . . . 89 LYS C . 51169 1 327 . 1 . 1 73 73 LYS CA C 13 59.920 0.300 . 1 . . . . . 89 LYS CA . 51169 1 328 . 1 . 1 73 73 LYS CB C 13 32.192 0.300 . 1 . . . . . 89 LYS CB . 51169 1 329 . 1 . 1 73 73 LYS N N 15 128.103 0.300 . 1 . . . . . 89 LYS N . 51169 1 330 . 1 . 1 74 74 ASP H H 1 8.965 0.020 . 1 . . . . . 90 ASP H . 51169 1 331 . 1 . 1 74 74 ASP C C 13 177.528 0.300 . 1 . . . . . 90 ASP C . 51169 1 332 . 1 . 1 74 74 ASP CA C 13 56.266 0.300 . 1 . . . . . 90 ASP CA . 51169 1 333 . 1 . 1 74 74 ASP N N 15 118.069 0.300 . 1 . . . . . 90 ASP N . 51169 1 334 . 1 . 1 75 75 GLN H H 1 7.443 0.020 . 1 . . . . . 91 GLN H . 51169 1 335 . 1 . 1 75 75 GLN C C 13 177.880 0.300 . 1 . . . . . 91 GLN C . 51169 1 336 . 1 . 1 75 75 GLN CA C 13 56.375 0.300 . 1 . . . . . 91 GLN CA . 51169 1 337 . 1 . 1 75 75 GLN CB C 13 28.642 0.300 . 1 . . . . . 91 GLN CB . 51169 1 338 . 1 . 1 75 75 GLN N N 15 115.875 0.300 . 1 . . . . . 91 GLN N . 51169 1 339 . 1 . 1 76 76 LEU H H 1 7.509 0.020 . 1 . . . . . 92 LEU H . 51169 1 340 . 1 . 1 76 76 LEU C C 13 179.374 0.300 . 1 . . . . . 92 LEU C . 51169 1 341 . 1 . 1 76 76 LEU CA C 13 58.312 0.300 . 1 . . . . . 92 LEU CA . 51169 1 342 . 1 . 1 76 76 LEU CB C 13 41.659 0.300 . 1 . . . . . 92 LEU CB . 51169 1 343 . 1 . 1 76 76 LEU N N 15 121.291 0.300 . 1 . . . . . 92 LEU N . 51169 1 344 . 1 . 1 77 77 SER H H 1 7.769 0.020 . 1 . . . . . 93 SER H . 51169 1 345 . 1 . 1 77 77 SER C C 13 174.099 0.300 . 1 . . . . . 93 SER C . 51169 1 346 . 1 . 1 77 77 SER CA C 13 61.099 0.300 . 1 . . . . . 93 SER CA . 51169 1 347 . 1 . 1 77 77 SER CB C 13 62.479 0.300 . 1 . . . . . 93 SER CB . 51169 1 348 . 1 . 1 77 77 SER N N 15 110.684 0.300 . 1 . . . . . 93 SER N . 51169 1 349 . 1 . 1 78 78 LEU H H 1 7.208 0.020 . 1 . . . . . 94 LEU H . 51169 1 350 . 1 . 1 78 78 LEU C C 13 177.609 0.300 . 1 . . . . . 94 LEU C . 51169 1 351 . 1 . 1 78 78 LEU CA C 13 53.750 0.300 . 1 . . . . . 94 LEU CA . 51169 1 352 . 1 . 1 78 78 LEU CB C 13 41.486 0.300 . 1 . . . . . 94 LEU CB . 51169 1 353 . 1 . 1 78 78 LEU N N 15 119.034 0.300 . 1 . . . . . 94 LEU N . 51169 1 354 . 1 . 1 79 79 GLY H H 1 7.949 0.020 . 1 . . . . . 95 GLY H . 51169 1 355 . 1 . 1 79 79 GLY C C 13 172.222 0.300 . 1 . . . . . 95 GLY C . 51169 1 356 . 1 . 1 79 79 GLY CA C 13 45.340 0.300 . 1 . . . . . 95 GLY CA . 51169 1 357 . 1 . 1 79 79 GLY N N 15 109.105 0.300 . 1 . . . . . 95 GLY N . 51169 1 358 . 1 . 1 80 80 ASN H H 1 7.061 0.020 . 1 . . . . . 96 ASN H . 51169 1 359 . 1 . 1 80 80 ASN C C 13 174.079 0.300 . 1 . . . . . 96 ASN C . 51169 1 360 . 1 . 1 80 80 ASN CA C 13 51.337 0.300 . 1 . . . . . 96 ASN CA . 51169 1 361 . 1 . 1 80 80 ASN CB C 13 40.500 0.300 . 1 . . . . . 96 ASN CB . 51169 1 362 . 1 . 1 80 80 ASN N N 15 116.520 0.300 . 1 . . . . . 96 ASN N . 51169 1 363 . 1 . 1 81 81 ALA H H 1 9.399 0.020 . 1 . . . . . 97 ALA H . 51169 1 364 . 1 . 1 81 81 ALA C C 13 173.329 0.300 . 1 . . . . . 97 ALA C . 51169 1 365 . 1 . 1 81 81 ALA CA C 13 49.919 0.300 . 1 . . . . . 97 ALA CA . 51169 1 366 . 1 . 1 81 81 ALA CB C 13 18.472 0.300 . 1 . . . . . 97 ALA CB . 51169 1 367 . 1 . 1 81 81 ALA N N 15 130.125 0.300 . 1 . . . . . 97 ALA N . 51169 1 368 . 1 . 1 82 82 ALA H H 1 9.070 0.020 . 1 . . . . . 98 ALA H . 51169 1 369 . 1 . 1 82 82 ALA C C 13 174.072 0.300 . 1 . . . . . 98 ALA C . 51169 1 370 . 1 . 1 82 82 ALA CA C 13 50.752 0.300 . 1 . . . . . 98 ALA CA . 51169 1 371 . 1 . 1 82 82 ALA CB C 13 20.009 0.300 . 1 . . . . . 98 ALA CB . 51169 1 372 . 1 . 1 82 82 ALA N N 15 128.048 0.300 . 1 . . . . . 98 ALA N . 51169 1 373 . 1 . 1 83 83 LEU H H 1 8.305 0.020 . 1 . . . . . 99 LEU H . 51169 1 374 . 1 . 1 83 83 LEU C C 13 173.382 0.300 . 1 . . . . . 99 LEU C . 51169 1 375 . 1 . 1 83 83 LEU CA C 13 52.514 0.300 . 1 . . . . . 99 LEU CA . 51169 1 376 . 1 . 1 83 83 LEU CB C 13 42.250 0.300 . 1 . . . . . 99 LEU CB . 51169 1 377 . 1 . 1 83 83 LEU N N 15 125.708 0.300 . 1 . . . . . 99 LEU N . 51169 1 378 . 1 . 1 84 84 GLN H H 1 8.863 0.020 . 1 . . . . . 100 GLN H . 51169 1 379 . 1 . 1 84 84 GLN C C 13 175.174 0.300 . 1 . . . . . 100 GLN C . 51169 1 380 . 1 . 1 84 84 GLN CA C 13 53.359 0.300 . 1 . . . . . 100 GLN CA . 51169 1 381 . 1 . 1 84 84 GLN CB C 13 32.752 0.300 . 1 . . . . . 100 GLN CB . 51169 1 382 . 1 . 1 84 84 GLN N N 15 127.159 0.300 . 1 . . . . . 100 GLN N . 51169 1 383 . 1 . 1 85 85 ILE H H 1 8.859 0.020 . 1 . . . . . 101 ILE H . 51169 1 384 . 1 . 1 85 85 ILE C C 13 175.188 0.300 . 1 . . . . . 101 ILE C . 51169 1 385 . 1 . 1 85 85 ILE CA C 13 59.495 0.300 . 1 . . . . . 101 ILE CA . 51169 1 386 . 1 . 1 85 85 ILE CB C 13 39.988 0.300 . 1 . . . . . 101 ILE CB . 51169 1 387 . 1 . 1 85 85 ILE N N 15 127.578 0.300 . 1 . . . . . 101 ILE N . 51169 1 388 . 1 . 1 86 86 THR H H 1 8.364 0.020 . 1 . . . . . 102 THR H . 51169 1 389 . 1 . 1 86 86 THR C C 13 173.456 0.300 . 1 . . . . . 102 THR C . 51169 1 390 . 1 . 1 86 86 THR CA C 13 60.374 0.300 . 1 . . . . . 102 THR CA . 51169 1 391 . 1 . 1 86 86 THR CB C 13 70.661 0.300 . 1 . . . . . 102 THR CB . 51169 1 392 . 1 . 1 86 86 THR N N 15 118.809 0.300 . 1 . . . . . 102 THR N . 51169 1 393 . 1 . 1 87 87 ASP H H 1 7.964 0.020 . 1 . . . . . 103 ASP H . 51169 1 394 . 1 . 1 87 87 ASP C C 13 174.784 0.300 . 1 . . . . . 103 ASP C . 51169 1 395 . 1 . 1 87 87 ASP CA C 13 54.268 0.300 . 1 . . . . . 103 ASP CA . 51169 1 396 . 1 . 1 87 87 ASP CB C 13 38.899 0.300 . 1 . . . . . 103 ASP CB . 51169 1 397 . 1 . 1 87 87 ASP N N 15 119.647 0.300 . 1 . . . . . 103 ASP N . 51169 1 398 . 1 . 1 88 88 VAL H H 1 8.415 0.020 . 1 . . . . . 104 VAL H . 51169 1 399 . 1 . 1 88 88 VAL C C 13 176.177 0.300 . 1 . . . . . 104 VAL C . 51169 1 400 . 1 . 1 88 88 VAL CA C 13 64.146 0.300 . 1 . . . . . 104 VAL CA . 51169 1 401 . 1 . 1 88 88 VAL CB C 13 32.111 0.300 . 1 . . . . . 104 VAL CB . 51169 1 402 . 1 . 1 88 88 VAL N N 15 118.067 0.300 . 1 . . . . . 104 VAL N . 51169 1 403 . 1 . 1 89 89 LYS H H 1 9.329 0.020 . 1 . . . . . 105 LYS H . 51169 1 404 . 1 . 1 89 89 LYS C C 13 177.827 0.300 . 1 . . . . . 105 LYS C . 51169 1 405 . 1 . 1 89 89 LYS CA C 13 53.399 0.300 . 1 . . . . . 105 LYS CA . 51169 1 406 . 1 . 1 89 89 LYS CB C 13 35.121 0.300 . 1 . . . . . 105 LYS CB . 51169 1 407 . 1 . 1 89 89 LYS N N 15 126.514 0.300 . 1 . . . . . 105 LYS N . 51169 1 408 . 1 . 1 90 90 LEU H H 1 8.309 0.020 . 1 . . . . . 106 LEU H . 51169 1 409 . 1 . 1 90 90 LEU CA C 13 59.114 0.300 . 1 . . . . . 106 LEU CA . 51169 1 410 . 1 . 1 90 90 LEU CB C 13 40.244 0.300 . 1 . . . . . 106 LEU CB . 51169 1 411 . 1 . 1 90 90 LEU N N 15 120.098 0.300 . 1 . . . . . 106 LEU N . 51169 1 412 . 1 . 1 91 91 GLN H H 1 8.355 0.020 . 1 . . . . . 107 GLN H . 51169 1 413 . 1 . 1 91 91 GLN C C 13 175.295 0.300 . 1 . . . . . 107 GLN C . 51169 1 414 . 1 . 1 91 91 GLN CA C 13 57.831 0.300 . 1 . . . . . 107 GLN CA . 51169 1 415 . 1 . 1 91 91 GLN CB C 13 27.126 0.300 . 1 . . . . . 107 GLN CB . 51169 1 416 . 1 . 1 91 91 GLN N N 15 114.630 0.300 . 1 . . . . . 107 GLN N . 51169 1 417 . 1 . 1 92 92 ASP H H 1 7.714 0.020 . 1 . . . . . 108 ASP H . 51169 1 418 . 1 . 1 92 92 ASP C C 13 176.113 0.300 . 1 . . . . . 108 ASP C . 51169 1 419 . 1 . 1 92 92 ASP CA C 13 54.755 0.300 . 1 . . . . . 108 ASP CA . 51169 1 420 . 1 . 1 92 92 ASP CB C 13 40.983 0.300 . 1 . . . . . 108 ASP CB . 51169 1 421 . 1 . 1 92 92 ASP N N 15 117.100 0.300 . 1 . . . . . 108 ASP N . 51169 1 422 . 1 . 1 93 93 ALA H H 1 7.333 0.020 . 1 . . . . . 109 ALA H . 51169 1 423 . 1 . 1 93 93 ALA C C 13 175.823 0.300 . 1 . . . . . 109 ALA C . 51169 1 424 . 1 . 1 93 93 ALA CA C 13 52.590 0.300 . 1 . . . . . 109 ALA CA . 51169 1 425 . 1 . 1 93 93 ALA CB C 13 19.942 0.300 . 1 . . . . . 109 ALA CB . 51169 1 426 . 1 . 1 93 93 ALA N N 15 122.677 0.300 . 1 . . . . . 109 ALA N . 51169 1 427 . 1 . 1 94 94 GLY H H 1 8.666 0.020 . 1 . . . . . 110 GLY H . 51169 1 428 . 1 . 1 94 94 GLY C C 13 171.298 0.300 . 1 . . . . . 110 GLY C . 51169 1 429 . 1 . 1 94 94 GLY CA C 13 44.849 0.300 . 1 . . . . . 110 GLY CA . 51169 1 430 . 1 . 1 94 94 GLY N N 15 109.488 0.300 . 1 . . . . . 110 GLY N . 51169 1 431 . 1 . 1 95 95 VAL H H 1 8.691 0.020 . 1 . . . . . 111 VAL H . 51169 1 432 . 1 . 1 95 95 VAL C C 13 175.805 0.300 . 1 . . . . . 111 VAL C . 51169 1 433 . 1 . 1 95 95 VAL CA C 13 62.589 0.300 . 1 . . . . . 111 VAL CA . 51169 1 434 . 1 . 1 95 95 VAL CB C 13 32.111 0.300 . 1 . . . . . 111 VAL CB . 51169 1 435 . 1 . 1 95 95 VAL N N 15 121.485 0.300 . 1 . . . . . 111 VAL N . 51169 1 436 . 1 . 1 96 96 TYR H H 1 10.056 0.020 . 1 . . . . . 112 TYR H . 51169 1 437 . 1 . 1 96 96 TYR C C 13 175.140 0.300 . 1 . . . . . 112 TYR C . 51169 1 438 . 1 . 1 96 96 TYR CA C 13 57.003 0.300 . 1 . . . . . 112 TYR CA . 51169 1 439 . 1 . 1 96 96 TYR CB C 13 41.112 0.300 . 1 . . . . . 112 TYR CB . 51169 1 440 . 1 . 1 96 96 TYR N N 15 130.737 0.300 . 1 . . . . . 112 TYR N . 51169 1 441 . 1 . 1 97 97 ARG H H 1 9.377 0.020 . 1 . . . . . 113 ARG H . 51169 1 442 . 1 . 1 97 97 ARG C C 13 174.442 0.300 . 1 . . . . . 113 ARG C . 51169 1 443 . 1 . 1 97 97 ARG CA C 13 54.593 0.300 . 1 . . . . . 113 ARG CA . 51169 1 444 . 1 . 1 97 97 ARG CB C 13 34.624 0.300 . 1 . . . . . 113 ARG CB . 51169 1 445 . 1 . 1 97 97 ARG N N 15 120.614 0.300 . 1 . . . . . 113 ARG N . 51169 1 446 . 1 . 1 98 98 CYS H H 1 8.481 0.020 . 1 . . . . . 114 CYS H . 51169 1 447 . 1 . 1 98 98 CYS C C 13 172.028 0.300 . 1 . . . . . 114 CYS C . 51169 1 448 . 1 . 1 98 98 CYS CA C 13 51.984 0.300 . 1 . . . . . 114 CYS CA . 51169 1 449 . 1 . 1 98 98 CYS CB C 13 42.867 0.300 . 1 . . . . . 114 CYS CB . 51169 1 450 . 1 . 1 98 98 CYS N N 15 122.065 0.300 . 1 . . . . . 114 CYS N . 51169 1 451 . 1 . 1 99 99 MET H H 1 8.804 0.020 . 1 . . . . . 115 MET H . 51169 1 452 . 1 . 1 99 99 MET C C 13 174.105 0.300 . 1 . . . . . 115 MET C . 51169 1 453 . 1 . 1 99 99 MET CA C 13 54.703 0.300 . 1 . . . . . 115 MET CA . 51169 1 454 . 1 . 1 99 99 MET CB C 13 34.074 0.300 . 1 . . . . . 115 MET CB . 51169 1 455 . 1 . 1 99 99 MET N N 15 124.902 0.300 . 1 . . . . . 115 MET N . 51169 1 456 . 1 . 1 100 100 ILE H H 1 8.250 0.020 . 1 . . . . . 116 ILE H . 51169 1 457 . 1 . 1 100 100 ILE C C 13 173.914 0.300 . 1 . . . . . 116 ILE C . 51169 1 458 . 1 . 1 100 100 ILE CA C 13 59.590 0.300 . 1 . . . . . 116 ILE CA . 51169 1 459 . 1 . 1 100 100 ILE CB C 13 40.041 0.300 . 1 . . . . . 116 ILE CB . 51169 1 460 . 1 . 1 100 100 ILE N N 15 125.031 0.300 . 1 . . . . . 116 ILE N . 51169 1 461 . 1 . 1 101 101 SER H H 1 8.724 0.020 . 1 . . . . . 117 SER H . 51169 1 462 . 1 . 1 101 101 SER C C 13 173.373 0.300 . 1 . . . . . 117 SER C . 51169 1 463 . 1 . 1 101 101 SER CA C 13 55.187 0.300 . 1 . . . . . 117 SER CA . 51169 1 464 . 1 . 1 101 101 SER CB C 13 64.378 0.300 . 1 . . . . . 117 SER CB . 51169 1 465 . 1 . 1 101 101 SER N N 15 120.098 0.300 . 1 . . . . . 117 SER N . 51169 1 466 . 1 . 1 102 102 TYR H H 1 8.298 0.020 . 1 . . . . . 118 TYR H . 51169 1 467 . 1 . 1 102 102 TYR C C 13 173.356 0.300 . 1 . . . . . 118 TYR C . 51169 1 468 . 1 . 1 102 102 TYR CA C 13 57.624 0.300 . 1 . . . . . 118 TYR CA . 51169 1 469 . 1 . 1 102 102 TYR CB C 13 37.057 0.300 . 1 . . . . . 118 TYR CB . 51169 1 470 . 1 . 1 102 102 TYR N N 15 128.287 0.300 . 1 . . . . . 118 TYR N . 51169 1 471 . 1 . 1 103 103 GLY H H 1 8.566 0.020 . 1 . . . . . 119 GLY H . 51169 1 472 . 1 . 1 103 103 GLY C C 13 174.705 0.300 . 1 . . . . . 119 GLY C . 51169 1 473 . 1 . 1 103 103 GLY CA C 13 46.490 0.300 . 1 . . . . . 119 GLY CA . 51169 1 474 . 1 . 1 103 103 GLY N N 15 114.977 0.300 . 1 . . . . . 119 GLY N . 51169 1 475 . 1 . 1 104 104 GLY H H 1 6.969 0.020 . 1 . . . . . 120 GLY H . 51169 1 476 . 1 . 1 104 104 GLY C C 13 170.000 0.300 . 1 . . . . . 120 GLY C . 51169 1 477 . 1 . 1 104 104 GLY CA C 13 43.400 0.300 . 1 . . . . . 120 GLY CA . 51169 1 478 . 1 . 1 104 104 GLY N N 15 109.749 0.300 . 1 . . . . . 120 GLY N . 51169 1 479 . 1 . 1 105 105 ALA H H 1 8.217 0.020 . 1 . . . . . 121 ALA H . 51169 1 480 . 1 . 1 105 105 ALA C C 13 176.467 0.300 . 1 . . . . . 121 ALA C . 51169 1 481 . 1 . 1 105 105 ALA CA C 13 51.422 0.300 . 1 . . . . . 121 ALA CA . 51169 1 482 . 1 . 1 105 105 ALA CB C 13 21.984 0.300 . 1 . . . . . 121 ALA CB . 51169 1 483 . 1 . 1 105 105 ALA N N 15 119.744 0.300 . 1 . . . . . 121 ALA N . 51169 1 484 . 1 . 1 106 106 ASP H H 1 8.665 0.020 . 1 . . . . . 122 ASP H . 51169 1 485 . 1 . 1 106 106 ASP C C 13 172.871 0.300 . 1 . . . . . 122 ASP C . 51169 1 486 . 1 . 1 106 106 ASP CA C 13 53.613 0.300 . 1 . . . . . 122 ASP CA . 51169 1 487 . 1 . 1 106 106 ASP CB C 13 44.045 0.300 . 1 . . . . . 122 ASP CB . 51169 1 488 . 1 . 1 106 106 ASP N N 15 117.519 0.300 . 1 . . . . . 122 ASP N . 51169 1 489 . 1 . 1 107 107 TYR H H 1 8.147 0.020 . 1 . . . . . 123 TYR H . 51169 1 490 . 1 . 1 107 107 TYR C C 13 174.000 0.300 . 1 . . . . . 123 TYR C . 51169 1 491 . 1 . 1 107 107 TYR CA C 13 55.478 0.300 . 1 . . . . . 123 TYR CA . 51169 1 492 . 1 . 1 107 107 TYR CB C 13 42.396 0.300 . 1 . . . . . 123 TYR CB . 51169 1 493 . 1 . 1 107 107 TYR N N 15 116.423 0.300 . 1 . . . . . 123 TYR N . 51169 1 494 . 1 . 1 108 108 LYS H H 1 8.338 0.020 . 1 . . . . . 124 LYS H . 51169 1 495 . 1 . 1 108 108 LYS C C 13 174.387 0.300 . 1 . . . . . 124 LYS C . 51169 1 496 . 1 . 1 108 108 LYS CA C 13 53.284 0.300 . 1 . . . . . 124 LYS CA . 51169 1 497 . 1 . 1 108 108 LYS CB C 13 39.256 0.300 . 1 . . . . . 124 LYS CB . 51169 1 498 . 1 . 1 108 108 LYS N N 15 118.422 0.300 . 1 . . . . . 124 LYS N . 51169 1 499 . 1 . 1 109 109 ARG H H 1 7.953 0.020 . 1 . . . . . 125 ARG H . 51169 1 500 . 1 . 1 109 109 ARG C C 13 175.858 0.300 . 1 . . . . . 125 ARG C . 51169 1 501 . 1 . 1 109 109 ARG CA C 13 54.878 0.300 . 1 . . . . . 125 ARG CA . 51169 1 502 . 1 . 1 109 109 ARG CB C 13 33.053 0.300 . 1 . . . . . 125 ARG CB . 51169 1 503 . 1 . 1 109 109 ARG N N 15 117.487 0.300 . 1 . . . . . 125 ARG N . 51169 1 504 . 1 . 1 110 110 ILE H H 1 9.458 0.020 . 1 . . . . . 126 ILE H . 51169 1 505 . 1 . 1 110 110 ILE C C 13 174.950 0.300 . 1 . . . . . 126 ILE C . 51169 1 506 . 1 . 1 110 110 ILE CA C 13 60.866 0.300 . 1 . . . . . 126 ILE CA . 51169 1 507 . 1 . 1 110 110 ILE CB C 13 44.359 0.300 . 1 . . . . . 126 ILE CB . 51169 1 508 . 1 . 1 110 110 ILE N N 15 122.677 0.300 . 1 . . . . . 126 ILE N . 51169 1 509 . 1 . 1 111 111 THR H H 1 8.779 0.020 . 1 . . . . . 127 THR H . 51169 1 510 . 1 . 1 111 111 THR C C 13 172.817 0.300 . 1 . . . . . 127 THR C . 51169 1 511 . 1 . 1 111 111 THR CA C 13 63.790 0.300 . 1 . . . . . 127 THR CA . 51169 1 512 . 1 . 1 111 111 THR CB C 13 69.560 0.300 . 1 . . . . . 127 THR CB . 51169 1 513 . 1 . 1 111 111 THR N N 15 124.676 0.300 . 1 . . . . . 127 THR N . 51169 1 514 . 1 . 1 112 112 VAL H H 1 9.351 0.020 . 1 . . . . . 128 VAL H . 51169 1 515 . 1 . 1 112 112 VAL C C 13 175.904 0.300 . 1 . . . . . 128 VAL C . 51169 1 516 . 1 . 1 112 112 VAL CA C 13 61.393 0.300 . 1 . . . . . 128 VAL CA . 51169 1 517 . 1 . 1 112 112 VAL CB C 13 34.624 0.300 . 1 . . . . . 128 VAL CB . 51169 1 518 . 1 . 1 112 112 VAL N N 15 127.900 0.300 . 1 . . . . . 128 VAL N . 51169 1 519 . 1 . 1 113 113 LYS H H 1 9.327 0.020 . 1 . . . . . 129 LYS H . 51169 1 520 . 1 . 1 113 113 LYS C C 13 173.794 0.300 . 1 . . . . . 129 LYS C . 51169 1 521 . 1 . 1 113 113 LYS CA C 13 55.028 0.300 . 1 . . . . . 129 LYS CA . 51169 1 522 . 1 . 1 113 113 LYS CB C 13 35.095 0.300 . 1 . . . . . 129 LYS CB . 51169 1 523 . 1 . 1 113 113 LYS N N 15 129.758 0.300 . 1 . . . . . 129 LYS N . 51169 1 524 . 1 . 1 114 114 VAL H H 1 7.957 0.020 . 1 . . . . . 130 VAL H . 51169 1 525 . 1 . 1 114 114 VAL C C 13 175.535 0.300 . 1 . . . . . 130 VAL C . 51169 1 526 . 1 . 1 114 114 VAL CA C 13 60.174 0.300 . 1 . . . . . 130 VAL CA . 51169 1 527 . 1 . 1 114 114 VAL CB C 13 34.231 0.300 . 1 . . . . . 130 VAL CB . 51169 1 528 . 1 . 1 114 114 VAL N N 15 122.162 0.300 . 1 . . . . . 130 VAL N . 51169 1 529 . 1 . 1 115 115 ASN H H 1 8.749 0.020 . 1 . . . . . 131 ASN H . 51169 1 530 . 1 . 1 115 115 ASN C C 13 173.732 0.300 . 1 . . . . . 131 ASN C . 51169 1 531 . 1 . 1 115 115 ASN CA C 13 52.104 0.300 . 1 . . . . . 131 ASN CA . 51169 1 532 . 1 . 1 115 115 ASN CB C 13 39.177 0.300 . 1 . . . . . 131 ASN CB . 51169 1 533 . 1 . 1 115 115 ASN N N 15 126.127 0.300 . 1 . . . . . 131 ASN N . 51169 1 534 . 1 . 1 116 116 ALA H H 1 8.247 0.020 . 1 . . . . . 132 ALA H . 51169 1 535 . 1 . 1 116 116 ALA C C 13 175.787 0.300 . 1 . . . . . 132 ALA C . 51169 1 536 . 1 . 1 116 116 ALA CA C 13 50.316 0.300 . 1 . . . . . 132 ALA CA . 51169 1 537 . 1 . 1 116 116 ALA CB C 13 17.980 0.300 . 1 . . . . . 132 ALA CB . 51169 1 538 . 1 . 1 116 116 ALA N N 15 123.709 0.300 . 1 . . . . . 132 ALA N . 51169 1 539 . 1 . 1 117 117 PRO C C 13 175.272 0.300 . 1 . . . . . 133 PRO C . 51169 1 540 . 1 . 1 117 117 PRO CA C 13 63.075 0.300 . 1 . . . . . 133 PRO CA . 51169 1 541 . 1 . 1 117 117 PRO CB C 13 31.322 0.300 . 1 . . . . . 133 PRO CB . 51169 1 542 . 1 . 1 118 118 TYR H H 1 7.446 0.020 . 1 . . . . . 134 TYR H . 51169 1 543 . 1 . 1 118 118 TYR CA C 13 58.746 0.300 . 1 . . . . . 134 TYR CA . 51169 1 544 . 1 . 1 118 118 TYR CB C 13 38.942 0.300 . 1 . . . . . 134 TYR CB . 51169 1 545 . 1 . 1 118 118 TYR N N 15 123.999 0.300 . 1 . . . . . 134 TYR N . 51169 1 stop_ save_