data_51412 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51412 _Entry.Title ; 1H, 13C and 15N Backbone Chemical Shift Assignments of the N-terminal IgV-like domain of human PD-L1 (residues 19-134) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-04-25 _Entry.Accession_date 2022-04-25 _Entry.Last_release_date 2022-04-25 _Entry.Original_release_date 2022-04-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Kayleigh Walker . . . . 51412 2 Lorna Waters . C. . . 51412 3 Geoff Kelly . . . . 51412 4 Frederick Muskett . W. . . 51412 5 Mark Carr . D. . . 51412 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Leicester Institute of Structural and Chemical Biology, University of Leicester' . 51412 2 . 'MRC Biomedical NMR Centre, Francis Crick Institute' . 51412 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51412 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 312 51412 '15N chemical shifts' 102 51412 '1H chemical shifts' 102 51412 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 2 . . 2022-10-10 2022-04-25 update BMRB 'update entry citation' 51412 1 . . 2022-07-03 2022-04-25 original author 'original release' 51412 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51411 'extracellular region of human PD-L1 (residues 19-239)' 51412 SP Q9NZQ7 . 51412 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51412 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35675028 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Sequence-specific 1 H, 13 C and 15 N backbone NMR assignments for the N-terminal IgV-like domain (D1) and full extracellular region (D1D2) of PD-L1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 2 _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 281 _Citation.Page_last 288 _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 Kayleigh Walker . . . . 51412 1 2 Lorna Waters . C. . . 51412 1 3 Geoff Kelly . . . . 51412 1 4 Frederick Muskett . W. . . 51412 1 5 Mark Carr . D. . . 51412 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51412 _Assembly.ID 1 _Assembly.Name PD-L1_D1 _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_D1 1 $entity_1 . . yes native no no . . . 51412 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 22 22 SG . 1 . 1 CYS 96 96 SG . . . 40 CYS SG . . . 114 CYS SG 51412 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51412 _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 ; FTVTVPKDLYVVEYGSNMTI ECKFPVEKQLDLAALIVYWE MEDKNIIQFVHGEEDLKVQH SSYRQRARLLKDQLSLGNAA LQITDVKLQDAGVYRCMISY GGADYKRITVKVNAPY ; _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 116 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniProt Q9NZQ7 . PD-L1(Human) . . . . . . . . . . . . . . 51412 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 . PHE . 51412 1 2 . THR . 51412 1 3 . VAL . 51412 1 4 . THR . 51412 1 5 . VAL . 51412 1 6 . PRO . 51412 1 7 . LYS . 51412 1 8 . ASP . 51412 1 9 . LEU . 51412 1 10 . TYR . 51412 1 11 . VAL . 51412 1 12 . VAL . 51412 1 13 . GLU . 51412 1 14 . TYR . 51412 1 15 . GLY . 51412 1 16 . SER . 51412 1 17 . ASN . 51412 1 18 . MET . 51412 1 19 . THR . 51412 1 20 . ILE . 51412 1 21 . GLU . 51412 1 22 . CYS . 51412 1 23 . LYS . 51412 1 24 . PHE . 51412 1 25 . PRO . 51412 1 26 . VAL . 51412 1 27 . GLU . 51412 1 28 . LYS . 51412 1 29 . GLN . 51412 1 30 . LEU . 51412 1 31 . ASP . 51412 1 32 . LEU . 51412 1 33 . ALA . 51412 1 34 . ALA . 51412 1 35 . LEU . 51412 1 36 . ILE . 51412 1 37 . VAL . 51412 1 38 . TYR . 51412 1 39 . TRP . 51412 1 40 . GLU . 51412 1 41 . MET . 51412 1 42 . GLU . 51412 1 43 . ASP . 51412 1 44 . LYS . 51412 1 45 . ASN . 51412 1 46 . ILE . 51412 1 47 . ILE . 51412 1 48 . GLN . 51412 1 49 . PHE . 51412 1 50 . VAL . 51412 1 51 . HIS . 51412 1 52 . GLY . 51412 1 53 . GLU . 51412 1 54 . GLU . 51412 1 55 . ASP . 51412 1 56 . LEU . 51412 1 57 . LYS . 51412 1 58 . VAL . 51412 1 59 . GLN . 51412 1 60 . HIS . 51412 1 61 . SER . 51412 1 62 . SER . 51412 1 63 . TYR . 51412 1 64 . ARG . 51412 1 65 . GLN . 51412 1 66 . ARG . 51412 1 67 . ALA . 51412 1 68 . ARG . 51412 1 69 . LEU . 51412 1 70 . LEU . 51412 1 71 . LYS . 51412 1 72 . ASP . 51412 1 73 . GLN . 51412 1 74 . LEU . 51412 1 75 . SER . 51412 1 76 . LEU . 51412 1 77 . GLY . 51412 1 78 . ASN . 51412 1 79 . ALA . 51412 1 80 . ALA . 51412 1 81 . LEU . 51412 1 82 . GLN . 51412 1 83 . ILE . 51412 1 84 . THR . 51412 1 85 . ASP . 51412 1 86 . VAL . 51412 1 87 . LYS . 51412 1 88 . LEU . 51412 1 89 . GLN . 51412 1 90 . ASP . 51412 1 91 . ALA . 51412 1 92 . GLY . 51412 1 93 . VAL . 51412 1 94 . TYR . 51412 1 95 . ARG . 51412 1 96 . CYS . 51412 1 97 . MET . 51412 1 98 . ILE . 51412 1 99 . SER . 51412 1 100 . TYR . 51412 1 101 . GLY . 51412 1 102 . GLY . 51412 1 103 . ALA . 51412 1 104 . ASP . 51412 1 105 . TYR . 51412 1 106 . LYS . 51412 1 107 . ARG . 51412 1 108 . ILE . 51412 1 109 . THR . 51412 1 110 . VAL . 51412 1 111 . LYS . 51412 1 112 . VAL . 51412 1 113 . ASN . 51412 1 114 . ALA . 51412 1 115 . PRO . 51412 1 116 . TYR . 51412 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 . PHE 1 1 51412 1 . THR 2 2 51412 1 . VAL 3 3 51412 1 . THR 4 4 51412 1 . VAL 5 5 51412 1 . PRO 6 6 51412 1 . LYS 7 7 51412 1 . ASP 8 8 51412 1 . LEU 9 9 51412 1 . TYR 10 10 51412 1 . VAL 11 11 51412 1 . VAL 12 12 51412 1 . GLU 13 13 51412 1 . TYR 14 14 51412 1 . GLY 15 15 51412 1 . SER 16 16 51412 1 . ASN 17 17 51412 1 . MET 18 18 51412 1 . THR 19 19 51412 1 . ILE 20 20 51412 1 . GLU 21 21 51412 1 . CYS 22 22 51412 1 . LYS 23 23 51412 1 . PHE 24 24 51412 1 . PRO 25 25 51412 1 . VAL 26 26 51412 1 . GLU 27 27 51412 1 . LYS 28 28 51412 1 . GLN 29 29 51412 1 . LEU 30 30 51412 1 . ASP 31 31 51412 1 . LEU 32 32 51412 1 . ALA 33 33 51412 1 . ALA 34 34 51412 1 . LEU 35 35 51412 1 . ILE 36 36 51412 1 . VAL 37 37 51412 1 . TYR 38 38 51412 1 . TRP 39 39 51412 1 . GLU 40 40 51412 1 . MET 41 41 51412 1 . GLU 42 42 51412 1 . ASP 43 43 51412 1 . LYS 44 44 51412 1 . ASN 45 45 51412 1 . ILE 46 46 51412 1 . ILE 47 47 51412 1 . GLN 48 48 51412 1 . PHE 49 49 51412 1 . VAL 50 50 51412 1 . HIS 51 51 51412 1 . GLY 52 52 51412 1 . GLU 53 53 51412 1 . GLU 54 54 51412 1 . ASP 55 55 51412 1 . LEU 56 56 51412 1 . LYS 57 57 51412 1 . VAL 58 58 51412 1 . GLN 59 59 51412 1 . HIS 60 60 51412 1 . SER 61 61 51412 1 . SER 62 62 51412 1 . TYR 63 63 51412 1 . ARG 64 64 51412 1 . GLN 65 65 51412 1 . ARG 66 66 51412 1 . ALA 67 67 51412 1 . ARG 68 68 51412 1 . LEU 69 69 51412 1 . LEU 70 70 51412 1 . LYS 71 71 51412 1 . ASP 72 72 51412 1 . GLN 73 73 51412 1 . LEU 74 74 51412 1 . SER 75 75 51412 1 . LEU 76 76 51412 1 . GLY 77 77 51412 1 . ASN 78 78 51412 1 . ALA 79 79 51412 1 . ALA 80 80 51412 1 . LEU 81 81 51412 1 . GLN 82 82 51412 1 . ILE 83 83 51412 1 . THR 84 84 51412 1 . ASP 85 85 51412 1 . VAL 86 86 51412 1 . LYS 87 87 51412 1 . LEU 88 88 51412 1 . GLN 89 89 51412 1 . ASP 90 90 51412 1 . ALA 91 91 51412 1 . GLY 92 92 51412 1 . VAL 93 93 51412 1 . TYR 94 94 51412 1 . ARG 95 95 51412 1 . CYS 96 96 51412 1 . MET 97 97 51412 1 . ILE 98 98 51412 1 . SER 99 99 51412 1 . TYR 100 100 51412 1 . GLY 101 101 51412 1 . GLY 102 102 51412 1 . ALA 103 103 51412 1 . ASP 104 104 51412 1 . TYR 105 105 51412 1 . LYS 106 106 51412 1 . ARG 107 107 51412 1 . ILE 108 108 51412 1 . THR 109 109 51412 1 . VAL 110 110 51412 1 . LYS 111 111 51412 1 . VAL 112 112 51412 1 . ASN 113 113 51412 1 . ALA 114 114 51412 1 . PRO 115 115 51412 1 . TYR 116 116 51412 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 51412 _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 . . . . . . . . . . . . . 51412 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 51412 _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 . . pET28a . . . 51412 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51412 _Sample.ID 1 _Sample.Name PD-L1_D1 _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 PD-L1_D1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 190 . . uM . . . . 51412 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 51412 1 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 51412 1 4 EDTA 'natural abundance' . . . . . . 10 . . uM . . . . 51412 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 51412 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 51412 _Sample_condition_list.ID 1 _Sample_condition_list.Name D1_sample_conditions _Sample_condition_list.Details '25mM potassium phosphate pH7.5 , 20mM sodium chloride, 10mM EDTA, 0.02% sodium azide (w/v), 5% D2O' 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' 0.02 . M 51412 1 pH 7.5 . pH 51412 1 pressure 1 . atm 51412 1 temperature 298 . K 51412 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51412 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51412 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51412 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data collection' . 51412 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51412 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version linux _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data processing and NUS reconstruction' . 51412 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51412 _Software.ID 4 _Software.Type . _Software.Name TALOS-N _Software.Version 4.01 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'backbone dihedral angle prediction' . 51412 4 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 51412 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance II 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51412 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'MRC Biomedical NMR Centre 950 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 51412 _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 . . . . . . . . . . . . . . . . . 51412 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51412 1 3 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51412 1 4 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51412 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 51412 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name PD-L1_D1 _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 internal indirect 0.25 . . . . . 51412 1 H 1 DSS 'methyl protons' . . . . ppm 0 na direct 1 . . . . . 51412 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101 . . . . . 51412 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 51412 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name PDL1_D1_backbone_chemical_shifts _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' . . . 51412 1 2 '3D HNCO' . . . 51412 1 3 '3D HNCACB' . . . 51412 1 4 '3D CBCA(CO)NH' . . . 51412 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 . . 51412 1 2 $software_2 . . 51412 1 3 $software_3 . . 51412 1 4 $software_4 . . 51412 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 1 1 PHE C C 13 174.057 0.00 . 1 . . . . . 19 PHE C . 51412 1 2 . 1 . 1 1 1 PHE CA C 13 60.201 0.06 . 1 . . . . . 19 PHE CA . 51412 1 3 . 1 . 1 1 1 PHE CB C 13 39.579 0.03 . 1 . . . . . 19 PHE CB . 51412 1 4 . 1 . 1 2 2 THR H H 1 6.747 0.00 . 1 . . . . . 20 THR H . 51412 1 5 . 1 . 1 2 2 THR C C 13 172.336 0.00 . 1 . . . . . 20 THR C . 51412 1 6 . 1 . 1 2 2 THR CA C 13 60.263 0.02 . 1 . . . . . 20 THR CA . 51412 1 7 . 1 . 1 2 2 THR CB C 13 71.905 0.02 . 1 . . . . . 20 THR CB . 51412 1 8 . 1 . 1 2 2 THR N N 15 121.874 0.05 . 1 . . . . . 20 THR N . 51412 1 9 . 1 . 1 3 3 VAL H H 1 9.455 0.01 . 1 . . . . . 21 VAL H . 51412 1 10 . 1 . 1 3 3 VAL C C 13 175.324 0.00 . 1 . . . . . 21 VAL C . 51412 1 11 . 1 . 1 3 3 VAL CA C 13 60.38 0.02 . 1 . . . . . 21 VAL CA . 51412 1 12 . 1 . 1 3 3 VAL CB C 13 33.319 0.06 . 1 . . . . . 21 VAL CB . 51412 1 13 . 1 . 1 3 3 VAL N N 15 127.07 0.04 . 1 . . . . . 21 VAL N . 51412 1 14 . 1 . 1 4 4 THR H H 1 8.846 0.00 . 1 . . . . . 22 THR H . 51412 1 15 . 1 . 1 4 4 THR C C 13 173.4 0.00 . 1 . . . . . 22 THR C . 51412 1 16 . 1 . 1 4 4 THR CA C 13 59.752 0.03 . 1 . . . . . 22 THR CA . 51412 1 17 . 1 . 1 4 4 THR CB C 13 71.635 0.02 . 1 . . . . . 22 THR CB . 51412 1 18 . 1 . 1 4 4 THR N N 15 118.231 0.02 . 1 . . . . . 22 THR N . 51412 1 19 . 1 . 1 5 5 VAL H H 1 8.57 0.00 . 1 . . . . . 23 VAL H . 51412 1 20 . 1 . 1 5 5 VAL CA C 13 56.298 0.00 . 1 . . . . . 23 VAL CA . 51412 1 21 . 1 . 1 5 5 VAL CB C 13 33.522 0.00 . 1 . . . . . 23 VAL CB . 51412 1 22 . 1 . 1 5 5 VAL N N 15 115.13 0.03 . 1 . . . . . 23 VAL N . 51412 1 23 . 1 . 1 8 8 ASP C C 13 175.114 0.00 . 1 . . . . . 26 ASP C . 51412 1 24 . 1 . 1 8 8 ASP CA C 13 53.612 0.02 . 1 . . . . . 26 ASP CA . 51412 1 25 . 1 . 1 8 8 ASP CB C 13 40.748 0.02 . 1 . . . . . 26 ASP CB . 51412 1 26 . 1 . 1 9 9 LEU H H 1 7.059 0.00 . 1 . . . . . 27 LEU H . 51412 1 27 . 1 . 1 9 9 LEU C C 13 174.858 0.00 . 1 . . . . . 27 LEU C . 51412 1 28 . 1 . 1 9 9 LEU CA C 13 54.24 0.04 . 1 . . . . . 27 LEU CA . 51412 1 29 . 1 . 1 9 9 LEU CB C 13 43.99 0.03 . 1 . . . . . 27 LEU CB . 51412 1 30 . 1 . 1 9 9 LEU N N 15 122.695 0.03 . 1 . . . . . 27 LEU N . 51412 1 31 . 1 . 1 10 10 TYR H H 1 9.141 0.00 . 1 . . . . . 28 TYR H . 51412 1 32 . 1 . 1 10 10 TYR C C 13 173.494 0.00 . 1 . . . . . 28 TYR C . 51412 1 33 . 1 . 1 10 10 TYR CA C 13 56.751 0.02 . 1 . . . . . 28 TYR CA . 51412 1 34 . 1 . 1 10 10 TYR CB C 13 40.945 0.04 . 1 . . . . . 28 TYR CB . 51412 1 35 . 1 . 1 10 10 TYR N N 15 126.791 0.03 . 1 . . . . . 28 TYR N . 51412 1 36 . 1 . 1 11 11 VAL H H 1 8.308 0.00 . 1 . . . . . 29 VAL H . 51412 1 37 . 1 . 1 11 11 VAL C C 13 176.205 0.00 . 1 . . . . . 29 VAL C . 51412 1 38 . 1 . 1 11 11 VAL CA C 13 61.695 0.03 . 1 . . . . . 29 VAL CA . 51412 1 39 . 1 . 1 11 11 VAL CB C 13 31.999 0.05 . 1 . . . . . 29 VAL CB . 51412 1 40 . 1 . 1 11 11 VAL N N 15 123.449 0.18 . 1 . . . . . 29 VAL N . 51412 1 41 . 1 . 1 12 12 VAL H H 1 8.783 0.00 . 1 . . . . . 30 VAL H . 51412 1 42 . 1 . 1 12 12 VAL C C 13 174.281 0.00 . 1 . . . . . 30 VAL C . 51412 1 43 . 1 . 1 12 12 VAL CA C 13 59.126 0.03 . 1 . . . . . 30 VAL CA . 51412 1 44 . 1 . 1 12 12 VAL CB C 13 35.259 0.05 . 1 . . . . . 30 VAL CB . 51412 1 45 . 1 . 1 12 12 VAL N N 15 123.895 0.02 . 1 . . . . . 30 VAL N . 51412 1 46 . 1 . 1 13 13 GLU H H 1 8.432 0.00 . 1 . . . . . 31 GLU H . 51412 1 47 . 1 . 1 13 13 GLU C C 13 177.033 0.00 . 1 . . . . . 31 GLU C . 51412 1 48 . 1 . 1 13 13 GLU CA C 13 55.074 0.03 . 1 . . . . . 31 GLU CA . 51412 1 49 . 1 . 1 13 13 GLU CB C 13 30.066 0.04 . 1 . . . . . 31 GLU CB . 51412 1 50 . 1 . 1 13 13 GLU N N 15 120.621 0.07 . 1 . . . . . 31 GLU N . 51412 1 51 . 1 . 1 14 14 TYR H H 1 8.369 0.00 . 1 . . . . . 32 TYR H . 51412 1 52 . 1 . 1 14 14 TYR C C 13 176.785 0.00 . 1 . . . . . 32 TYR C . 51412 1 53 . 1 . 1 14 14 TYR CA C 13 59.964 0.03 . 1 . . . . . 32 TYR CA . 51412 1 54 . 1 . 1 14 14 TYR CB C 13 38.261 0.04 . 1 . . . . . 32 TYR CB . 51412 1 55 . 1 . 1 14 14 TYR N N 15 125.162 0.02 . 1 . . . . . 32 TYR N . 51412 1 56 . 1 . 1 15 15 GLY H H 1 9.259 0.00 . 1 . . . . . 33 GLY H . 51412 1 57 . 1 . 1 15 15 GLY C C 13 174.143 0.00 . 1 . . . . . 33 GLY C . 51412 1 58 . 1 . 1 15 15 GLY CA C 13 44.915 0.05 . 1 . . . . . 33 GLY CA . 51412 1 59 . 1 . 1 15 15 GLY N N 15 118.145 0.02 . 1 . . . . . 33 GLY N . 51412 1 60 . 1 . 1 16 16 SER H H 1 7.561 0.00 . 1 . . . . . 34 SER H . 51412 1 61 . 1 . 1 16 16 SER C C 13 171.374 0.00 . 1 . . . . . 34 SER C . 51412 1 62 . 1 . 1 16 16 SER CA C 13 57.817 0.02 . 1 . . . . . 34 SER CA . 51412 1 63 . 1 . 1 16 16 SER CB C 13 64.514 0.02 . 1 . . . . . 34 SER CB . 51412 1 64 . 1 . 1 16 16 SER N N 15 115.736 0.03 . 1 . . . . . 34 SER N . 51412 1 65 . 1 . 1 17 17 ASN H H 1 8.174 0.00 . 1 . . . . . 35 ASN H . 51412 1 66 . 1 . 1 17 17 ASN C C 13 174.701 0.00 . 1 . . . . . 35 ASN C . 51412 1 67 . 1 . 1 17 17 ASN CA C 13 51.365 0.01 . 1 . . . . . 35 ASN CA . 51412 1 68 . 1 . 1 17 17 ASN CB C 13 39.268 0.03 . 1 . . . . . 35 ASN CB . 51412 1 69 . 1 . 1 17 17 ASN N N 15 115.197 0.03 . 1 . . . . . 35 ASN N . 51412 1 70 . 1 . 1 18 18 MET H H 1 8.813 0.00 . 1 . . . . . 36 MET H . 51412 1 71 . 1 . 1 18 18 MET C C 13 173.132 0.00 . 1 . . . . . 36 MET C . 51412 1 72 . 1 . 1 18 18 MET CA C 13 54.212 0.01 . 1 . . . . . 36 MET CA . 51412 1 73 . 1 . 1 18 18 MET CB C 13 36.348 0.03 . 1 . . . . . 36 MET CB . 51412 1 74 . 1 . 1 18 18 MET N N 15 121.848 0.05 . 1 . . . . . 36 MET N . 51412 1 75 . 1 . 1 19 19 THR H H 1 8.096 0.00 . 1 . . . . . 37 THR H . 51412 1 76 . 1 . 1 19 19 THR C C 13 173.427 0.00 . 1 . . . . . 37 THR C . 51412 1 77 . 1 . 1 19 19 THR CA C 13 61.045 0.03 . 1 . . . . . 37 THR CA . 51412 1 78 . 1 . 1 19 19 THR CB C 13 70.052 0.03 . 1 . . . . . 37 THR CB . 51412 1 79 . 1 . 1 19 19 THR N N 15 120.15 0.02 . 1 . . . . . 37 THR N . 51412 1 80 . 1 . 1 20 20 ILE H H 1 8.65 0.00 . 1 . . . . . 38 ILE H . 51412 1 81 . 1 . 1 20 20 ILE C C 13 174.832 0.00 . 1 . . . . . 38 ILE C . 51412 1 82 . 1 . 1 20 20 ILE CA C 13 59.492 0.02 . 1 . . . . . 38 ILE CA . 51412 1 83 . 1 . 1 20 20 ILE CB C 13 39.644 0.07 . 1 . . . . . 38 ILE CB . 51412 1 84 . 1 . 1 20 20 ILE N N 15 122.694 0.04 . 1 . . . . . 38 ILE N . 51412 1 85 . 1 . 1 21 21 GLU H H 1 7.085 0.00 . 1 . . . . . 39 GLU H . 51412 1 86 . 1 . 1 21 21 GLU CA C 13 58.105 0.00 . 1 . . . . . 39 GLU CA . 51412 1 87 . 1 . 1 21 21 GLU CB C 13 29.697 0.00 . 1 . . . . . 39 GLU CB . 51412 1 88 . 1 . 1 21 21 GLU N N 15 121.375 0.00 . 1 . . . . . 39 GLU N . 51412 1 89 . 1 . 1 28 28 LYS C C 13 175.642 0.00 . 1 . . . . . 46 LYS C . 51412 1 90 . 1 . 1 28 28 LYS CA C 13 57.773 0.00 . 1 . . . . . 46 LYS CA . 51412 1 91 . 1 . 1 28 28 LYS CB C 13 32.274 0.00 . 1 . . . . . 46 LYS CB . 51412 1 92 . 1 . 1 29 29 GLN H H 1 8.134 0.00 . 1 . . . . . 47 GLN H . 51412 1 93 . 1 . 1 29 29 GLN C C 13 175.061 0.00 . 1 . . . . . 47 GLN C . 51412 1 94 . 1 . 1 29 29 GLN CA C 13 55.439 0.01 . 1 . . . . . 47 GLN CA . 51412 1 95 . 1 . 1 29 29 GLN CB C 13 29.598 0.10 . 1 . . . . . 47 GLN CB . 51412 1 96 . 1 . 1 29 29 GLN N N 15 118.718 0.10 . 1 . . . . . 47 GLN N . 51412 1 97 . 1 . 1 30 30 LEU H H 1 8.424 0.00 . 1 . . . . . 48 LEU H . 51412 1 98 . 1 . 1 30 30 LEU C C 13 175.802 0.00 . 1 . . . . . 48 LEU C . 51412 1 99 . 1 . 1 30 30 LEU CA C 13 55.267 0.02 . 1 . . . . . 48 LEU CA . 51412 1 100 . 1 . 1 30 30 LEU CB C 13 42.957 0.05 . 1 . . . . . 48 LEU CB . 51412 1 101 . 1 . 1 30 30 LEU N N 15 126.16 0.05 . 1 . . . . . 48 LEU N . 51412 1 102 . 1 . 1 31 31 ASP H H 1 8.606 0.00 . 1 . . . . . 49 ASP H . 51412 1 103 . 1 . 1 31 31 ASP C C 13 176.718 0.00 . 1 . . . . . 49 ASP C . 51412 1 104 . 1 . 1 31 31 ASP CA C 13 52.12 0.01 . 1 . . . . . 49 ASP CA . 51412 1 105 . 1 . 1 31 31 ASP CB C 13 40.232 0.03 . 1 . . . . . 49 ASP CB . 51412 1 106 . 1 . 1 31 31 ASP N N 15 126.836 0.04 . 1 . . . . . 49 ASP N . 51412 1 107 . 1 . 1 32 32 LEU H H 1 8.535 0.00 . 1 . . . . . 50 LEU H . 51412 1 108 . 1 . 1 32 32 LEU C C 13 178.315 0.00 . 1 . . . . . 50 LEU C . 51412 1 109 . 1 . 1 32 32 LEU CA C 13 57.62 0.02 . 1 . . . . . 50 LEU CA . 51412 1 110 . 1 . 1 32 32 LEU CB C 13 42.212 0.02 . 1 . . . . . 50 LEU CB . 51412 1 111 . 1 . 1 32 32 LEU N N 15 125.31 0.03 . 1 . . . . . 50 LEU N . 51412 1 112 . 1 . 1 33 33 ALA H H 1 7.952 0.00 . 1 . . . . . 51 ALA H . 51412 1 113 . 1 . 1 33 33 ALA C C 13 177.896 0.00 . 1 . . . . . 51 ALA C . 51412 1 114 . 1 . 1 33 33 ALA CA C 13 53.898 0.01 . 1 . . . . . 51 ALA CA . 51412 1 115 . 1 . 1 33 33 ALA CB C 13 17.936 0.08 . 1 . . . . . 51 ALA CB . 51412 1 116 . 1 . 1 33 33 ALA N N 15 117.879 0.03 . 1 . . . . . 51 ALA N . 51412 1 117 . 1 . 1 34 34 ALA H H 1 7.397 0.00 . 1 . . . . . 52 ALA H . 51412 1 118 . 1 . 1 34 34 ALA C C 13 176.581 0.00 . 1 . . . . . 52 ALA C . 51412 1 119 . 1 . 1 34 34 ALA CA C 13 51.277 0.01 . 1 . . . . . 52 ALA CA . 51412 1 120 . 1 . 1 34 34 ALA CB C 13 19.972 0.07 . 1 . . . . . 52 ALA CB . 51412 1 121 . 1 . 1 34 34 ALA N N 15 118.77 0.02 . 1 . . . . . 52 ALA N . 51412 1 122 . 1 . 1 35 35 LEU H H 1 7.171 0.00 . 1 . . . . . 53 LEU H . 51412 1 123 . 1 . 1 35 35 LEU C C 13 175.946 0.00 . 1 . . . . . 53 LEU C . 51412 1 124 . 1 . 1 35 35 LEU CA C 13 55.138 0.02 . 1 . . . . . 53 LEU CA . 51412 1 125 . 1 . 1 35 35 LEU CB C 13 44.437 0.03 . 1 . . . . . 53 LEU CB . 51412 1 126 . 1 . 1 35 35 LEU N N 15 120.783 0.02 . 1 . . . . . 53 LEU N . 51412 1 127 . 1 . 1 36 36 ILE H H 1 8.975 0.00 . 1 . . . . . 54 ILE H . 51412 1 128 . 1 . 1 36 36 ILE C C 13 174.837 0.00 . 1 . . . . . 54 ILE C . 51412 1 129 . 1 . 1 36 36 ILE CA C 13 60.909 0.03 . 1 . . . . . 54 ILE CA . 51412 1 130 . 1 . 1 36 36 ILE CB C 13 41.292 0.07 . 1 . . . . . 54 ILE CB . 51412 1 131 . 1 . 1 36 36 ILE N N 15 128.579 0.05 . 1 . . . . . 54 ILE N . 51412 1 132 . 1 . 1 37 37 VAL H H 1 8.907 0.00 . 1 . . . . . 55 VAL H . 51412 1 133 . 1 . 1 37 37 VAL C C 13 174.265 0.00 . 1 . . . . . 55 VAL C . 51412 1 134 . 1 . 1 37 37 VAL CA C 13 60.784 0.00 . 1 . . . . . 55 VAL CA . 51412 1 135 . 1 . 1 37 37 VAL CB C 13 35.779 0.00 . 1 . . . . . 55 VAL CB . 51412 1 136 . 1 . 1 37 37 VAL N N 15 124.075 0.04 . 1 . . . . . 55 VAL N . 51412 1 137 . 1 . 1 38 38 TYR H H 1 9.237 0.00 . 1 . . . . . 56 TYR H . 51412 1 138 . 1 . 1 38 38 TYR C C 13 175.215 0.00 . 1 . . . . . 56 TYR C . 51412 1 139 . 1 . 1 38 38 TYR CA C 13 54.606 0.00 . 1 . . . . . 56 TYR CA . 51412 1 140 . 1 . 1 38 38 TYR CB C 13 41.15 0.05 . 1 . . . . . 56 TYR CB . 51412 1 141 . 1 . 1 38 38 TYR N N 15 125.352 0.03 . 1 . . . . . 56 TYR N . 51412 1 142 . 1 . 1 39 39 TRP H H 1 8.701 0.00 . 1 . . . . . 57 TRP H . 51412 1 143 . 1 . 1 39 39 TRP C C 13 175.624 0.00 . 1 . . . . . 57 TRP C . 51412 1 144 . 1 . 1 39 39 TRP CA C 13 56.053 0.06 . 1 . . . . . 57 TRP CA . 51412 1 145 . 1 . 1 39 39 TRP CB C 13 33.51 0.08 . 1 . . . . . 57 TRP CB . 51412 1 146 . 1 . 1 39 39 TRP N N 15 119.712 0.04 . 1 . . . . . 57 TRP N . 51412 1 147 . 1 . 1 40 40 GLU H H 1 9.024 0.00 . 1 . . . . . 58 GLU H . 51412 1 148 . 1 . 1 40 40 GLU C C 13 174.128 0.00 . 1 . . . . . 58 GLU C . 51412 1 149 . 1 . 1 40 40 GLU CA C 13 54.308 0.02 . 1 . . . . . 58 GLU CA . 51412 1 150 . 1 . 1 40 40 GLU CB C 13 34.821 0.02 . 1 . . . . . 58 GLU CB . 51412 1 151 . 1 . 1 40 40 GLU N N 15 121.724 0.05 . 1 . . . . . 58 GLU N . 51412 1 152 . 1 . 1 41 41 MET H H 1 8.429 0.00 . 1 . . . . . 59 MET H . 51412 1 153 . 1 . 1 41 41 MET C C 13 175.345 0.00 . 1 . . . . . 59 MET C . 51412 1 154 . 1 . 1 41 41 MET CA C 13 56.126 0.01 . 1 . . . . . 59 MET CA . 51412 1 155 . 1 . 1 41 41 MET CB C 13 34.237 0.09 . 1 . . . . . 59 MET CB . 51412 1 156 . 1 . 1 41 41 MET N N 15 121.21 0.11 . 1 . . . . . 59 MET N . 51412 1 157 . 1 . 1 42 42 GLU H H 1 8.568 0.01 . 1 . . . . . 60 GLU H . 51412 1 158 . 1 . 1 42 42 GLU C C 13 171.851 0.00 . 1 . . . . . 60 GLU C . 51412 1 159 . 1 . 1 42 42 GLU CA C 13 55.236 0.02 . 1 . . . . . 60 GLU CA . 51412 1 160 . 1 . 1 42 42 GLU CB C 13 46.095 0.04 . 1 . . . . . 60 GLU CB . 51412 1 161 . 1 . 1 42 42 GLU N N 15 120.154 0.03 . 1 . . . . . 60 GLU N . 51412 1 162 . 1 . 1 43 43 ASP H H 1 9.301 0.00 . 1 . . . . . 61 ASP H . 51412 1 163 . 1 . 1 43 43 ASP C C 13 174.825 0.00 . 1 . . . . . 61 ASP C . 51412 1 164 . 1 . 1 43 43 ASP CA C 13 54.77 0.01 . 1 . . . . . 61 ASP CA . 51412 1 165 . 1 . 1 43 43 ASP CB C 13 34.07 0.07 . 1 . . . . . 61 ASP CB . 51412 1 166 . 1 . 1 43 43 ASP N N 15 123.303 0.02 . 1 . . . . . 61 ASP N . 51412 1 167 . 1 . 1 44 44 LYS H H 1 8.792 0.00 . 1 . . . . . 62 LYS H . 51412 1 168 . 1 . 1 44 44 LYS C C 13 175.152 0.00 . 1 . . . . . 62 LYS C . 51412 1 169 . 1 . 1 44 44 LYS CA C 13 55.407 0.04 . 1 . . . . . 62 LYS CA . 51412 1 170 . 1 . 1 44 44 LYS CB C 13 33.520 0.03 . 1 . . . . . 62 LYS CB . 51412 1 171 . 1 . 1 44 44 LYS N N 15 118.683 0.07 . 1 . . . . . 62 LYS N . 51412 1 172 . 1 . 1 45 45 ASN H H 1 8.99 0.00 . 1 . . . . . 63 ASN H . 51412 1 173 . 1 . 1 45 45 ASN C C 13 173.894 0.00 . 1 . . . . . 63 ASN C . 51412 1 174 . 1 . 1 45 45 ASN CA C 13 55.034 0.03 . 1 . . . . . 63 ASN CA . 51412 1 175 . 1 . 1 45 45 ASN CB C 13 39.507 0.06 . 1 . . . . . 63 ASN CB . 51412 1 176 . 1 . 1 45 45 ASN N N 15 122.424 0.19 . 1 . . . . . 63 ASN N . 51412 1 177 . 1 . 1 46 46 ILE H H 1 8.487 0.00 . 1 . . . . . 64 ILE H . 51412 1 178 . 1 . 1 46 46 ILE C C 13 174.625 0.00 . 1 . . . . . 64 ILE C . 51412 1 179 . 1 . 1 46 46 ILE CA C 13 63.185 0.01 . 1 . . . . . 64 ILE CA . 51412 1 180 . 1 . 1 46 46 ILE CB C 13 38.776 0.03 . 1 . . . . . 64 ILE CB . 51412 1 181 . 1 . 1 46 46 ILE N N 15 124.154 0.03 . 1 . . . . . 64 ILE N . 51412 1 182 . 1 . 1 47 47 ILE H H 1 7.539 0.00 . 1 . . . . . 65 ILE H . 51412 1 183 . 1 . 1 47 47 ILE C C 13 174.892 0.00 . 1 . . . . . 65 ILE C . 51412 1 184 . 1 . 1 47 47 ILE CA C 13 58.451 0.02 . 1 . . . . . 65 ILE CA . 51412 1 185 . 1 . 1 47 47 ILE CB C 13 41.624 0.01 . 1 . . . . . 65 ILE CB . 51412 1 186 . 1 . 1 47 47 ILE N N 15 112.843 0.03 . 1 . . . . . 65 ILE N . 51412 1 187 . 1 . 1 48 48 GLN H H 1 8.512 0.01 . 1 . . . . . 66 GLN H . 51412 1 188 . 1 . 1 48 48 GLN C C 13 172.694 0.00 . 1 . . . . . 66 GLN C . 51412 1 189 . 1 . 1 48 48 GLN CA C 13 55.66 0.04 . 1 . . . . . 66 GLN CA . 51412 1 190 . 1 . 1 48 48 GLN CB C 13 30.742 0.05 . 1 . . . . . 66 GLN CB . 51412 1 191 . 1 . 1 48 48 GLN N N 15 126.043 0.04 . 1 . . . . . 66 GLN N . 51412 1 192 . 1 . 1 49 49 PHE H H 1 9.311 0.00 . 1 . . . . . 67 PHE H . 51412 1 193 . 1 . 1 49 49 PHE C C 13 173.088 0.00 . 1 . . . . . 67 PHE C . 51412 1 194 . 1 . 1 49 49 PHE CA C 13 57.005 0.04 . 1 . . . . . 67 PHE CA . 51412 1 195 . 1 . 1 49 49 PHE CB C 13 41.704 0.03 . 1 . . . . . 67 PHE CB . 51412 1 196 . 1 . 1 49 49 PHE N N 15 129.07 0.03 . 1 . . . . . 67 PHE N . 51412 1 197 . 1 . 1 50 50 VAL H H 1 8.263 0.00 . 1 . . . . . 68 VAL H . 51412 1 198 . 1 . 1 50 50 VAL C C 13 174.705 0.00 . 1 . . . . . 68 VAL C . 51412 1 199 . 1 . 1 50 50 VAL CA C 13 60.778 0.03 . 1 . . . . . 68 VAL CA . 51412 1 200 . 1 . 1 50 50 VAL CB C 13 34.398 0.04 . 1 . . . . . 68 VAL CB . 51412 1 201 . 1 . 1 50 50 VAL N N 15 125.264 0.02 . 1 . . . . . 68 VAL N . 51412 1 202 . 1 . 1 51 51 HIS H H 1 8.953 0.00 . 1 . . . . . 69 HIS H . 51412 1 203 . 1 . 1 51 51 HIS C C 13 175.982 0.00 . 1 . . . . . 69 HIS C . 51412 1 204 . 1 . 1 51 51 HIS CA C 13 56.047 0.03 . 1 . . . . . 69 HIS CA . 51412 1 205 . 1 . 1 51 51 HIS CB C 13 27.918 0.07 . 1 . . . . . 69 HIS CB . 51412 1 206 . 1 . 1 51 51 HIS N N 15 124.768 0.03 . 1 . . . . . 69 HIS N . 51412 1 207 . 1 . 1 52 52 GLY H H 1 8.004 0.01 . 1 . . . . . 70 GLY H . 51412 1 208 . 1 . 1 52 52 GLY C C 13 172.636 0.00 . 1 . . . . . 70 GLY C . 51412 1 209 . 1 . 1 52 52 GLY CA C 13 45.573 0.02 . 1 . . . . . 70 GLY CA . 51412 1 210 . 1 . 1 52 52 GLY N N 15 102.699 0.01 . 1 . . . . . 70 GLY N . 51412 1 211 . 1 . 1 53 53 GLU H H 1 6.948 0.00 . 1 . . . . . 71 GLU H . 51412 1 212 . 1 . 1 53 53 GLU C C 13 174.758 0.00 . 1 . . . . . 71 GLU C . 51412 1 213 . 1 . 1 53 53 GLU CA C 13 54.187 0.01 . 1 . . . . . 71 GLU CA . 51412 1 214 . 1 . 1 53 53 GLU CB C 13 33.184 0.08 . 1 . . . . . 71 GLU CB . 51412 1 215 . 1 . 1 53 53 GLU N N 15 118.264 0.02 . 1 . . . . . 71 GLU N . 51412 1 216 . 1 . 1 54 54 GLU H H 1 8.916 0.00 . 1 . . . . . 72 GLU H . 51412 1 217 . 1 . 1 54 54 GLU C C 13 175.935 0.00 . 1 . . . . . 72 GLU C . 51412 1 218 . 1 . 1 54 54 GLU CA C 13 56.58 0.03 . 1 . . . . . 72 GLU CA . 51412 1 219 . 1 . 1 54 54 GLU CB C 13 31.185 0.07 . 1 . . . . . 72 GLU CB . 51412 1 220 . 1 . 1 54 54 GLU N N 15 122.899 0.18 . 1 . . . . . 72 GLU N . 51412 1 221 . 1 . 1 55 55 ASP H H 1 8.678 0.00 . 1 . . . . . 73 ASP H . 51412 1 222 . 1 . 1 55 55 ASP C C 13 176.85 0.00 . 1 . . . . . 73 ASP C . 51412 1 223 . 1 . 1 55 55 ASP CA C 13 52.865 0.01 . 1 . . . . . 73 ASP CA . 51412 1 224 . 1 . 1 55 55 ASP CB C 13 41.094 0.03 . 1 . . . . . 73 ASP CB . 51412 1 225 . 1 . 1 55 55 ASP N N 15 124.411 0.02 . 1 . . . . . 73 ASP N . 51412 1 226 . 1 . 1 56 56 LEU H H 1 8.611 0.00 . 1 . . . . . 74 LEU H . 51412 1 227 . 1 . 1 56 56 LEU C C 13 179.213 0.00 . 1 . . . . . 74 LEU C . 51412 1 228 . 1 . 1 56 56 LEU CA C 13 55.336 0.02 . 1 . . . . . 74 LEU CA . 51412 1 229 . 1 . 1 56 56 LEU CB C 13 41.146 0.02 . 1 . . . . . 74 LEU CB . 51412 1 230 . 1 . 1 56 56 LEU N N 15 125.035 0.02 . 1 . . . . . 74 LEU N . 51412 1 231 . 1 . 1 57 57 LYS H H 1 8.32 0.00 . 1 . . . . . 75 LYS H . 51412 1 232 . 1 . 1 57 57 LYS C C 13 178.34 0.00 . 1 . . . . . 75 LYS C . 51412 1 233 . 1 . 1 57 57 LYS CA C 13 59.342 0.00 . 1 . . . . . 75 LYS CA . 51412 1 234 . 1 . 1 57 57 LYS CB C 13 31.799 0.00 . 1 . . . . . 75 LYS CB . 51412 1 235 . 1 . 1 57 57 LYS N N 15 119.231 0.00 . 1 . . . . . 75 LYS N . 51412 1 236 . 1 . 1 58 58 VAL H H 1 7.115 0.00 . 1 . . . . . 76 VAL H . 51412 1 237 . 1 . 1 58 58 VAL C C 13 175.337 0.00 . 1 . . . . . 76 VAL C . 51412 1 238 . 1 . 1 58 58 VAL CA C 13 60.55 0.02 . 1 . . . . . 76 VAL CA . 51412 1 239 . 1 . 1 58 58 VAL CB C 13 31.635 0.04 . 1 . . . . . 76 VAL CB . 51412 1 240 . 1 . 1 58 58 VAL N N 15 109.73 0.03 . 1 . . . . . 76 VAL N . 51412 1 241 . 1 . 1 59 59 GLN H H 1 6.82 0.00 . 1 . . . . . 77 GLN H . 51412 1 242 . 1 . 1 59 59 GLN C C 13 176.209 0.00 . 1 . . . . . 77 GLN C . 51412 1 243 . 1 . 1 59 59 GLN CA C 13 56.359 0.03 . 1 . . . . . 77 GLN CA . 51412 1 244 . 1 . 1 59 59 GLN CB C 13 30.816 0.05 . 1 . . . . . 77 GLN CB . 51412 1 245 . 1 . 1 59 59 GLN N N 15 122.665 0.01 . 1 . . . . . 77 GLN N . 51412 1 246 . 1 . 1 60 60 HIS H H 1 9.259 0.00 . 1 . . . . . 78 HIS H . 51412 1 247 . 1 . 1 60 60 HIS C C 13 177.837 0.00 . 1 . . . . . 78 HIS C . 51412 1 248 . 1 . 1 60 60 HIS CA C 13 59.821 0.03 . 1 . . . . . 78 HIS CA . 51412 1 249 . 1 . 1 60 60 HIS CB C 13 31.761 0.08 . 1 . . . . . 78 HIS CB . 51412 1 250 . 1 . 1 60 60 HIS N N 15 129.518 0.06 . 1 . . . . . 78 HIS N . 51412 1 251 . 1 . 1 61 61 SER H H 1 8.278 0.00 . 1 . . . . . 79 SER H . 51412 1 252 . 1 . 1 61 61 SER C C 13 176.648 0.00 . 1 . . . . . 79 SER C . 51412 1 253 . 1 . 1 61 61 SER CA C 13 61.878 0.00 . 1 . . . . . 79 SER CA . 51412 1 254 . 1 . 1 61 61 SER CB C 13 62.255 0.00 . 1 . . . . . 79 SER CB . 51412 1 255 . 1 . 1 61 61 SER N N 15 122.918 0.06 . 1 . . . . . 79 SER N . 51412 1 256 . 1 . 1 62 62 SER H H 1 9.585 0.00 . 1 . . . . . 80 SER H . 51412 1 257 . 1 . 1 62 62 SER C C 13 175.191 0.00 . 1 . . . . . 80 SER C . 51412 1 258 . 1 . 1 62 62 SER CA C 13 60.986 0.01 . 1 . . . . . 80 SER CA . 51412 1 259 . 1 . 1 62 62 SER CB C 13 62.941 0.04 . 1 . . . . . 80 SER CB . 51412 1 260 . 1 . 1 62 62 SER N N 15 120.155 0.03 . 1 . . . . . 80 SER N . 51412 1 261 . 1 . 1 63 63 TYR H H 1 8.106 0.00 . 1 . . . . . 81 TYR H . 51412 1 262 . 1 . 1 63 63 TYR C C 13 174.729 0.00 . 1 . . . . . 81 TYR C . 51412 1 263 . 1 . 1 63 63 TYR CA C 13 59.473 0.04 . 1 . . . . . 81 TYR CA . 51412 1 264 . 1 . 1 63 63 TYR CB C 13 39.657 0.07 . 1 . . . . . 81 TYR CB . 51412 1 265 . 1 . 1 63 63 TYR N N 15 118.617 0.03 . 1 . . . . . 81 TYR N . 51412 1 266 . 1 . 1 64 64 ARG H H 1 6.601 0.00 . 1 . . . . . 82 ARG H . 51412 1 267 . 1 . 1 64 64 ARG C C 13 174.905 0.00 . 1 . . . . . 82 ARG C . 51412 1 268 . 1 . 1 64 64 ARG CA C 13 56.145 0.03 . 1 . . . . . 82 ARG CA . 51412 1 269 . 1 . 1 64 64 ARG CB C 13 34.181 0.05 . 1 . . . . . 82 ARG CB . 51412 1 270 . 1 . 1 64 64 ARG N N 15 118.555 0.02 . 1 . . . . . 82 ARG N . 51412 1 271 . 1 . 1 65 65 GLN H H 1 8.621 0.00 . 1 . . . . . 83 GLN H . 51412 1 272 . 1 . 1 65 65 GLN C C 13 175.968 0.00 . 1 . . . . . 83 GLN C . 51412 1 273 . 1 . 1 65 65 GLN CA C 13 58.073 0.12 . 1 . . . . . 83 GLN CA . 51412 1 274 . 1 . 1 65 65 GLN CB C 13 26.424 0.00 . 1 . . . . . 83 GLN CB . 51412 1 275 . 1 . 1 65 65 GLN N N 15 122.598 0.02 . 1 . . . . . 83 GLN N . 51412 1 276 . 1 . 1 66 66 ARG H H 1 8 0.00 . 1 . . . . . 84 ARG H . 51412 1 277 . 1 . 1 66 66 ARG C C 13 174.175 0.00 . 1 . . . . . 84 ARG C . 51412 1 278 . 1 . 1 66 66 ARG CA C 13 56.433 0.00 . 1 . . . . . 84 ARG CA . 51412 1 279 . 1 . 1 66 66 ARG CB C 13 32.539 0.04 . 1 . . . . . 84 ARG CB . 51412 1 280 . 1 . 1 66 66 ARG N N 15 116.423 0.02 . 1 . . . . . 84 ARG N . 51412 1 281 . 1 . 1 67 67 ALA H H 1 7.432 0.00 . 1 . . . . . 85 ALA H . 51412 1 282 . 1 . 1 67 67 ALA C C 13 176.432 0.00 . 1 . . . . . 85 ALA C . 51412 1 283 . 1 . 1 67 67 ALA CA C 13 49.934 0.01 . 1 . . . . . 85 ALA CA . 51412 1 284 . 1 . 1 67 67 ALA CB C 13 23.312 0.04 . 1 . . . . . 85 ALA CB . 51412 1 285 . 1 . 1 67 67 ALA N N 15 119.873 0.17 . 1 . . . . . 85 ALA N . 51412 1 286 . 1 . 1 68 68 ARG H H 1 8.737 0.00 . 1 . . . . . 86 ARG H . 51412 1 287 . 1 . 1 68 68 ARG C C 13 173.223 0.00 . 1 . . . . . 86 ARG C . 51412 1 288 . 1 . 1 68 68 ARG CA C 13 54.67 0.01 . 1 . . . . . 86 ARG CA . 51412 1 289 . 1 . 1 68 68 ARG CB C 13 33.496 0.03 . 1 . . . . . 86 ARG CB . 51412 1 290 . 1 . 1 68 68 ARG N N 15 119.98 0.02 . 1 . . . . . 86 ARG N . 51412 1 291 . 1 . 1 69 69 LEU H H 1 8.825 0.00 . 1 . . . . . 87 LEU H . 51412 1 292 . 1 . 1 69 69 LEU C C 13 177.049 0.00 . 1 . . . . . 87 LEU C . 51412 1 293 . 1 . 1 69 69 LEU CA C 13 52.791 0.01 . 1 . . . . . 87 LEU CA . 51412 1 294 . 1 . 1 69 69 LEU CB C 13 43.744 0.03 . 1 . . . . . 87 LEU CB . 51412 1 295 . 1 . 1 69 69 LEU N N 15 123.95 0.02 . 1 . . . . . 87 LEU N . 51412 1 296 . 1 . 1 70 70 LEU H H 1 8.451 0.00 . 1 . . . . . 88 LEU H . 51412 1 297 . 1 . 1 70 70 LEU C C 13 178.219 0.00 . 1 . . . . . 88 LEU C . 51412 1 298 . 1 . 1 70 70 LEU CA C 13 53.862 0.00 . 1 . . . . . 88 LEU CA . 51412 1 299 . 1 . 1 70 70 LEU CB C 13 38.09 0.01 . 1 . . . . . 88 LEU CB . 51412 1 300 . 1 . 1 70 70 LEU N N 15 126.1 0.02 . 1 . . . . . 88 LEU N . 51412 1 301 . 1 . 1 71 71 LYS H H 1 8.379 0.01 . 1 . . . . . 89 LYS H . 51412 1 302 . 1 . 1 71 71 LYS CA C 13 59.795 0.00 . 1 . . . . . 89 LYS CA . 51412 1 303 . 1 . 1 71 71 LYS CB C 13 31.975 0.00 . 1 . . . . . 89 LYS CB . 51412 1 304 . 1 . 1 71 71 LYS N N 15 128 0.03 . 1 . . . . . 89 LYS N . 51412 1 305 . 1 . 1 72 72 ASP C C 13 177.545 0.00 . 1 . . . . . 90 ASP C . 51412 1 306 . 1 . 1 72 72 ASP CA C 13 56.129 0.00 . 1 . . . . . 90 ASP CA . 51412 1 307 . 1 . 1 72 72 ASP CB C 13 39.212 0.05 . 1 . . . . . 90 ASP CB . 51412 1 308 . 1 . 1 73 73 GLN H H 1 7.392 0.00 . 1 . . . . . 91 GLN H . 51412 1 309 . 1 . 1 73 73 GLN C C 13 177.882 0.00 . 1 . . . . . 91 GLN C . 51412 1 310 . 1 . 1 73 73 GLN CA C 13 56.32 0.02 . 1 . . . . . 91 GLN CA . 51412 1 311 . 1 . 1 73 73 GLN CB C 13 28.555 0.06 . 1 . . . . . 91 GLN CB . 51412 1 312 . 1 . 1 73 73 GLN N N 15 115.863 0.05 . 1 . . . . . 91 GLN N . 51412 1 313 . 1 . 1 74 74 LEU H H 1 7.458 0.00 . 1 . . . . . 92 LEU H . 51412 1 314 . 1 . 1 74 74 LEU C C 13 179.396 0.00 . 1 . . . . . 92 LEU C . 51412 1 315 . 1 . 1 74 74 LEU CA C 13 58.231 0.02 . 1 . . . . . 92 LEU CA . 51412 1 316 . 1 . 1 74 74 LEU CB C 13 41.612 0.07 . 1 . . . . . 92 LEU CB . 51412 1 317 . 1 . 1 74 74 LEU N N 15 121.248 0.02 . 1 . . . . . 92 LEU N . 51412 1 318 . 1 . 1 75 75 SER H H 1 7.717 0.00 . 1 . . . . . 93 SER H . 51412 1 319 . 1 . 1 75 75 SER C C 13 174.122 0.00 . 1 . . . . . 93 SER C . 51412 1 320 . 1 . 1 75 75 SER CA C 13 61.011 0.02 . 1 . . . . . 93 SER CA . 51412 1 321 . 1 . 1 75 75 SER CB C 13 62.543 0.03 . 1 . . . . . 93 SER CB . 51412 1 322 . 1 . 1 75 75 SER N N 15 110.633 0.04 . 1 . . . . . 93 SER N . 51412 1 323 . 1 . 1 76 76 LEU H H 1 7.155 0.00 . 1 . . . . . 94 LEU H . 51412 1 324 . 1 . 1 76 76 LEU C C 13 177.601 0.00 . 1 . . . . . 94 LEU C . 51412 1 325 . 1 . 1 76 76 LEU CA C 13 53.667 0.01 . 1 . . . . . 94 LEU CA . 51412 1 326 . 1 . 1 76 76 LEU CB C 13 41.453 0.02 . 1 . . . . . 94 LEU CB . 51412 1 327 . 1 . 1 76 76 LEU N N 15 118.995 0.02 . 1 . . . . . 94 LEU N . 51412 1 328 . 1 . 1 77 77 GLY H H 1 7.894 0.00 . 1 . . . . . 95 GLY H . 51412 1 329 . 1 . 1 77 77 GLY C C 13 172.232 0.00 . 1 . . . . . 95 GLY C . 51412 1 330 . 1 . 1 77 77 GLY CA C 13 45.275 0.03 . 1 . . . . . 95 GLY CA . 51412 1 331 . 1 . 1 77 77 GLY N N 15 109.062 0.02 . 1 . . . . . 95 GLY N . 51412 1 332 . 1 . 1 78 78 ASN H H 1 7.008 0.00 . 1 . . . . . 96 ASN H . 51412 1 333 . 1 . 1 78 78 ASN C C 13 174.072 0.00 . 1 . . . . . 96 ASN C . 51412 1 334 . 1 . 1 78 78 ASN CA C 13 51.295 0.02 . 1 . . . . . 96 ASN CA . 51412 1 335 . 1 . 1 78 78 ASN CB C 13 40.512 0.04 . 1 . . . . . 96 ASN CB . 51412 1 336 . 1 . 1 78 78 ASN N N 15 116.492 0.02 . 1 . . . . . 96 ASN N . 51412 1 337 . 1 . 1 79 79 ALA H H 1 9.349 0.00 . 1 . . . . . 97 ALA H . 51412 1 338 . 1 . 1 79 79 ALA C C 13 173.324 0.00 . 1 . . . . . 97 ALA C . 51412 1 339 . 1 . 1 79 79 ALA CA C 13 49.859 0.02 . 1 . . . . . 97 ALA CA . 51412 1 340 . 1 . 1 79 79 ALA CB C 13 18.459 0.07 . 1 . . . . . 97 ALA CB . 51412 1 341 . 1 . 1 79 79 ALA N N 15 130.081 0.01 . 1 . . . . . 97 ALA N . 51412 1 342 . 1 . 1 80 80 ALA H H 1 9.021 0.00 . 1 . . . . . 98 ALA H . 51412 1 343 . 1 . 1 80 80 ALA C C 13 174.093 0.00 . 1 . . . . . 98 ALA C . 51412 1 344 . 1 . 1 80 80 ALA CA C 13 50.645 0.02 . 1 . . . . . 98 ALA CA . 51412 1 345 . 1 . 1 80 80 ALA CB C 13 20.063 0.06 . 1 . . . . . 98 ALA CB . 51412 1 346 . 1 . 1 80 80 ALA N N 15 127.991 0.02 . 1 . . . . . 98 ALA N . 51412 1 347 . 1 . 1 81 81 LEU H H 1 8.251 0.00 . 1 . . . . . 99 LEU H . 51412 1 348 . 1 . 1 81 81 LEU C C 13 173.388 0.00 . 1 . . . . . 99 LEU C . 51412 1 349 . 1 . 1 81 81 LEU CA C 13 52.388 0.02 . 1 . . . . . 99 LEU CA . 51412 1 350 . 1 . 1 81 81 LEU CB C 13 42.18 0.06 . 1 . . . . . 99 LEU CB . 51412 1 351 . 1 . 1 81 81 LEU N N 15 125.669 0.03 . 1 . . . . . 99 LEU N . 51412 1 352 . 1 . 1 82 82 GLN H H 1 8.813 0.00 . 1 . . . . . 100 GLN H . 51412 1 353 . 1 . 1 82 82 GLN C C 13 175.175 0.00 . 1 . . . . . 100 GLN C . 51412 1 354 . 1 . 1 82 82 GLN CA C 13 53.21 0.00 . 1 . . . . . 100 GLN CA . 51412 1 355 . 1 . 1 82 82 GLN CB C 13 32.706 0.01 . 1 . . . . . 100 GLN CB . 51412 1 356 . 1 . 1 82 82 GLN N N 15 127.101 0.04 . 1 . . . . . 100 GLN N . 51412 1 357 . 1 . 1 83 83 ILE H H 1 8.81 0.00 . 1 . . . . . 101 ILE H . 51412 1 358 . 1 . 1 83 83 ILE C C 13 175.19 0.00 . 1 . . . . . 101 ILE C . 51412 1 359 . 1 . 1 83 83 ILE CA C 13 59.352 0.04 . 1 . . . . . 101 ILE CA . 51412 1 360 . 1 . 1 83 83 ILE CB C 13 39.881 0.05 . 1 . . . . . 101 ILE CB . 51412 1 361 . 1 . 1 83 83 ILE N N 15 127.519 0.03 . 1 . . . . . 101 ILE N . 51412 1 362 . 1 . 1 84 84 THR H H 1 8.313 0.00 . 1 . . . . . 102 THR H . 51412 1 363 . 1 . 1 84 84 THR C C 13 173.471 0.00 . 1 . . . . . 102 THR C . 51412 1 364 . 1 . 1 84 84 THR CA C 13 60.214 0.02 . 1 . . . . . 102 THR CA . 51412 1 365 . 1 . 1 84 84 THR CB C 13 70.511 0.02 . 1 . . . . . 102 THR CB . 51412 1 366 . 1 . 1 84 84 THR N N 15 118.781 0.02 . 1 . . . . . 102 THR N . 51412 1 367 . 1 . 1 85 85 ASP H H 1 7.908 0.00 . 1 . . . . . 103 ASP H . 51412 1 368 . 1 . 1 85 85 ASP C C 13 174.8 0.00 . 1 . . . . . 103 ASP C . 51412 1 369 . 1 . 1 85 85 ASP CA C 13 54.156 0.03 . 1 . . . . . 103 ASP CA . 51412 1 370 . 1 . 1 85 85 ASP CB C 13 38.865 0.03 . 1 . . . . . 103 ASP CB . 51412 1 371 . 1 . 1 85 85 ASP N N 15 119.599 0.03 . 1 . . . . . 103 ASP N . 51412 1 372 . 1 . 1 86 86 VAL H H 1 8.362 0.00 . 1 . . . . . 104 VAL H . 51412 1 373 . 1 . 1 86 86 VAL C C 13 176.184 0.00 . 1 . . . . . 104 VAL C . 51412 1 374 . 1 . 1 86 86 VAL CA C 13 64.029 0.02 . 1 . . . . . 104 VAL CA . 51412 1 375 . 1 . 1 86 86 VAL CB C 13 32.079 0.02 . 1 . . . . . 104 VAL CB . 51412 1 376 . 1 . 1 86 86 VAL N N 15 118.022 0.02 . 1 . . . . . 104 VAL N . 51412 1 377 . 1 . 1 87 87 LYS H H 1 9.278 0.00 . 1 . . . . . 105 LYS H . 51412 1 378 . 1 . 1 87 87 LYS C C 13 177.836 0.00 . 1 . . . . . 105 LYS C . 51412 1 379 . 1 . 1 87 87 LYS CA C 13 53.287 0.02 . 1 . . . . . 105 LYS CA . 51412 1 380 . 1 . 1 87 87 LYS CB C 13 35.15 0.07 . 1 . . . . . 105 LYS CB . 51412 1 381 . 1 . 1 87 87 LYS N N 15 126.527 0.02 . 1 . . . . . 105 LYS N . 51412 1 382 . 1 . 1 88 88 LEU H H 1 8.269 0.00 . 1 . . . . . 106 LEU H . 51412 1 383 . 1 . 1 88 88 LEU CA C 13 58.979 0.00 . 1 . . . . . 106 LEU CA . 51412 1 384 . 1 . 1 88 88 LEU CB C 13 40.187 0.00 . 1 . . . . . 106 LEU CB . 51412 1 385 . 1 . 1 88 88 LEU N N 15 120.076 0.03 . 1 . . . . . 106 LEU N . 51412 1 386 . 1 . 1 89 89 GLN C C 13 175.308 0.00 . 1 . . . . . 107 GLN C . 51412 1 387 . 1 . 1 89 89 GLN CA C 13 57.721 0.01 . 1 . . . . . 107 GLN CA . 51412 1 388 . 1 . 1 89 89 GLN CB C 13 27.201 0.10 . 1 . . . . . 107 GLN CB . 51412 1 389 . 1 . 1 90 90 ASP H H 1 7.658 0.00 . 1 . . . . . 108 ASP H . 51412 1 390 . 1 . 1 90 90 ASP C C 13 176.139 0.00 . 1 . . . . . 108 ASP C . 51412 1 391 . 1 . 1 90 90 ASP CA C 13 54.641 0.01 . 1 . . . . . 108 ASP CA . 51412 1 392 . 1 . 1 90 90 ASP CB C 13 40.883 0.04 . 1 . . . . . 108 ASP CB . 51412 1 393 . 1 . 1 90 90 ASP N N 15 117.153 0.17 . 1 . . . . . 108 ASP N . 51412 1 394 . 1 . 1 91 91 ALA H H 1 7.279 0.00 . 1 . . . . . 109 ALA H . 51412 1 395 . 1 . 1 91 91 ALA C C 13 175.841 0.00 . 1 . . . . . 109 ALA C . 51412 1 396 . 1 . 1 91 91 ALA CA C 13 52.551 0.05 . 1 . . . . . 109 ALA CA . 51412 1 397 . 1 . 1 91 91 ALA CB C 13 19.871 0.07 . 1 . . . . . 109 ALA CB . 51412 1 398 . 1 . 1 91 91 ALA N N 15 122.623 0.02 . 1 . . . . . 109 ALA N . 51412 1 399 . 1 . 1 92 92 GLY H H 1 8.616 0.00 . 1 . . . . . 110 GLY H . 51412 1 400 . 1 . 1 92 92 GLY C C 13 171.311 0.00 . 1 . . . . . 110 GLY C . 51412 1 401 . 1 . 1 92 92 GLY CA C 13 44.758 0.05 . 1 . . . . . 110 GLY CA . 51412 1 402 . 1 . 1 92 92 GLY N N 15 109.402 0.01 . 1 . . . . . 110 GLY N . 51412 1 403 . 1 . 1 93 93 VAL H H 1 8.636 0.00 . 1 . . . . . 111 VAL H . 51412 1 404 . 1 . 1 93 93 VAL C C 13 175.813 0.00 . 1 . . . . . 111 VAL C . 51412 1 405 . 1 . 1 93 93 VAL CA C 13 62.487 0.05 . 1 . . . . . 111 VAL CA . 51412 1 406 . 1 . 1 93 93 VAL CB C 13 32.144 0.06 . 1 . . . . . 111 VAL CB . 51412 1 407 . 1 . 1 93 93 VAL N N 15 121.431 0.05 . 1 . . . . . 111 VAL N . 51412 1 408 . 1 . 1 94 94 TYR H H 1 10.006 0.00 . 1 . . . . . 112 TYR H . 51412 1 409 . 1 . 1 94 94 TYR C C 13 175.152 0.00 . 1 . . . . . 112 TYR C . 51412 1 410 . 1 . 1 94 94 TYR CA C 13 56.848 0.02 . 1 . . . . . 112 TYR CA . 51412 1 411 . 1 . 1 94 94 TYR CB C 13 41.037 0.06 . 1 . . . . . 112 TYR CB . 51412 1 412 . 1 . 1 94 94 TYR N N 15 130.672 0.05 . 1 . . . . . 112 TYR N . 51412 1 413 . 1 . 1 95 95 ARG H H 1 9.318 0.00 . 1 . . . . . 113 ARG H . 51412 1 414 . 1 . 1 95 95 ARG C C 13 174.457 0.00 . 1 . . . . . 113 ARG C . 51412 1 415 . 1 . 1 95 95 ARG CA C 13 54.515 0.01 . 1 . . . . . 113 ARG CA . 51412 1 416 . 1 . 1 95 95 ARG CB C 13 34.564 0.06 . 1 . . . . . 113 ARG CB . 51412 1 417 . 1 . 1 95 95 ARG N N 15 120.548 0.02 . 1 . . . . . 113 ARG N . 51412 1 418 . 1 . 1 96 96 CYS H H 1 8.434 0.00 . 1 . . . . . 114 CYS H . 51412 1 419 . 1 . 1 96 96 CYS C C 13 172.04 0.00 . 1 . . . . . 114 CYS C . 51412 1 420 . 1 . 1 96 96 CYS CA C 13 51.874 0.04 . 1 . . . . . 114 CYS CA . 51412 1 421 . 1 . 1 96 96 CYS CB C 13 42.808 0.03 . 1 . . . . . 114 CYS CB . 51412 1 422 . 1 . 1 96 96 CYS N N 15 122.057 0.04 . 1 . . . . . 114 CYS N . 51412 1 423 . 1 . 1 97 97 MET H H 1 8.748 0.00 . 1 . . . . . 115 MET H . 51412 1 424 . 1 . 1 97 97 MET C C 13 174.124 0.00 . 1 . . . . . 115 MET C . 51412 1 425 . 1 . 1 97 97 MET CA C 13 54.594 0.01 . 1 . . . . . 115 MET CA . 51412 1 426 . 1 . 1 97 97 MET CB C 13 33.994 0.05 . 1 . . . . . 115 MET CB . 51412 1 427 . 1 . 1 97 97 MET N N 15 124.867 0.10 . 1 . . . . . 115 MET N . 51412 1 428 . 1 . 1 98 98 ILE H H 1 8.2 0.00 . 1 . . . . . 116 ILE H . 51412 1 429 . 1 . 1 98 98 ILE C C 13 173.934 0.00 . 1 . . . . . 116 ILE C . 51412 1 430 . 1 . 1 98 98 ILE CA C 13 59.448 0.01 . 1 . . . . . 116 ILE CA . 51412 1 431 . 1 . 1 98 98 ILE CB C 13 39.889 0.05 . 1 . . . . . 116 ILE CB . 51412 1 432 . 1 . 1 98 98 ILE N N 15 124.987 0.02 . 1 . . . . . 116 ILE N . 51412 1 433 . 1 . 1 99 99 SER H H 1 8.673 0.00 . 1 . . . . . 117 SER H . 51412 1 434 . 1 . 1 99 99 SER C C 13 173.392 0.00 . 1 . . . . . 117 SER C . 51412 1 435 . 1 . 1 99 99 SER CA C 13 55.129 0.01 . 1 . . . . . 117 SER CA . 51412 1 436 . 1 . 1 99 99 SER CB C 13 64.325 0.02 . 1 . . . . . 117 SER CB . 51412 1 437 . 1 . 1 99 99 SER N N 15 120.037 0.02 . 1 . . . . . 117 SER N . 51412 1 438 . 1 . 1 100 100 TYR H H 1 8.244 0.00 . 1 . . . . . 118 TYR H . 51412 1 439 . 1 . 1 100 100 TYR C C 13 173.378 0.00 . 1 . . . . . 118 TYR C . 51412 1 440 . 1 . 1 100 100 TYR CA C 13 57.581 0.04 . 1 . . . . . 118 TYR CA . 51412 1 441 . 1 . 1 100 100 TYR CB C 13 37.081 0.03 . 1 . . . . . 118 TYR CB . 51412 1 442 . 1 . 1 100 100 TYR N N 15 128.237 0.01 . 1 . . . . . 118 TYR N . 51412 1 443 . 1 . 1 101 101 GLY H H 1 8.519 0.00 . 1 . . . . . 119 GLY H . 51412 1 444 . 1 . 1 101 101 GLY C C 13 174.738 0.00 . 1 . . . . . 119 GLY C . 51412 1 445 . 1 . 1 101 101 GLY CA C 13 46.435 0.05 . 1 . . . . . 119 GLY CA . 51412 1 446 . 1 . 1 101 101 GLY N N 15 114.959 0.03 . 1 . . . . . 119 GLY N . 51412 1 447 . 1 . 1 102 102 GLY H H 1 6.917 0.00 . 1 . . . . . 120 GLY H . 51412 1 448 . 1 . 1 102 102 GLY C C 13 170.012 0.00 . 1 . . . . . 120 GLY C . 51412 1 449 . 1 . 1 102 102 GLY CA C 13 43.345 0.04 . 1 . . . . . 120 GLY CA . 51412 1 450 . 1 . 1 102 102 GLY N N 15 109.719 0.01 . 1 . . . . . 120 GLY N . 51412 1 451 . 1 . 1 103 103 ALA H H 1 8.171 0.01 . 1 . . . . . 121 ALA H . 51412 1 452 . 1 . 1 103 103 ALA C C 13 176.464 0.00 . 1 . . . . . 121 ALA C . 51412 1 453 . 1 . 1 103 103 ALA CA C 13 51.357 0.03 . 1 . . . . . 121 ALA CA . 51412 1 454 . 1 . 1 103 103 ALA CB C 13 22.053 0.07 . 1 . . . . . 121 ALA CB . 51412 1 455 . 1 . 1 103 103 ALA N N 15 119.735 0.02 . 1 . . . . . 121 ALA N . 51412 1 456 . 1 . 1 104 104 ASP H H 1 8.617 0.00 . 1 . . . . . 122 ASP H . 51412 1 457 . 1 . 1 104 104 ASP C C 13 172.866 0.00 . 1 . . . . . 122 ASP C . 51412 1 458 . 1 . 1 104 104 ASP CA C 13 53.468 0.03 . 1 . . . . . 122 ASP CA . 51412 1 459 . 1 . 1 104 104 ASP CB C 13 43.978 0.05 . 1 . . . . . 122 ASP CB . 51412 1 460 . 1 . 1 104 104 ASP N N 15 117.469 0.03 . 1 . . . . . 122 ASP N . 51412 1 461 . 1 . 1 105 105 TYR H H 1 8.098 0.00 . 1 . . . . . 123 TYR H . 51412 1 462 . 1 . 1 105 105 TYR C C 13 173.983 0.00 . 1 . . . . . 123 TYR C . 51412 1 463 . 1 . 1 105 105 TYR CA C 13 55.339 0.07 . 1 . . . . . 123 TYR CA . 51412 1 464 . 1 . 1 105 105 TYR CB C 13 42.402 0.04 . 1 . . . . . 123 TYR CB . 51412 1 465 . 1 . 1 105 105 TYR N N 15 116.346 0.03 . 1 . . . . . 123 TYR N . 51412 1 466 . 1 . 1 106 106 LYS H H 1 8.285 0.00 . 1 . . . . . 124 LYS H . 51412 1 467 . 1 . 1 106 106 LYS C C 13 174.384 0.00 . 1 . . . . . 124 LYS C . 51412 1 468 . 1 . 1 106 106 LYS CA C 13 53.19 0.01 . 1 . . . . . 124 LYS CA . 51412 1 469 . 1 . 1 106 106 LYS CB C 13 39.159 0.04 . 1 . . . . . 124 LYS CB . 51412 1 470 . 1 . 1 106 106 LYS N N 15 118.374 0.02 . 1 . . . . . 124 LYS N . 51412 1 471 . 1 . 1 107 107 ARG H H 1 7.918 0.00 . 1 . . . . . 125 ARG H . 51412 1 472 . 1 . 1 107 107 ARG C C 13 175.89 0.00 . 1 . . . . . 125 ARG C . 51412 1 473 . 1 . 1 107 107 ARG CA C 13 54.78 0.01 . 1 . . . . . 125 ARG CA . 51412 1 474 . 1 . 1 107 107 ARG CB C 13 32.95 0.05 . 1 . . . . . 125 ARG CB . 51412 1 475 . 1 . 1 107 107 ARG N N 15 117.379 0.03 . 1 . . . . . 125 ARG N . 51412 1 476 . 1 . 1 108 108 ILE H H 1 9.402 0.00 . 1 . . . . . 126 ILE H . 51412 1 477 . 1 . 1 108 108 ILE C C 13 174.961 0.00 . 1 . . . . . 126 ILE C . 51412 1 478 . 1 . 1 108 108 ILE CA C 13 60.773 0.03 . 1 . . . . . 126 ILE CA . 51412 1 479 . 1 . 1 108 108 ILE CB C 13 44.366 0.02 . 1 . . . . . 126 ILE CB . 51412 1 480 . 1 . 1 108 108 ILE N N 15 122.571 0.03 . 1 . . . . . 126 ILE N . 51412 1 481 . 1 . 1 109 109 THR H H 1 8.727 0.00 . 1 . . . . . 127 THR H . 51412 1 482 . 1 . 1 109 109 THR C C 13 172.821 0.00 . 1 . . . . . 127 THR C . 51412 1 483 . 1 . 1 109 109 THR CA C 13 63.664 0.03 . 1 . . . . . 127 THR CA . 51412 1 484 . 1 . 1 109 109 THR CB C 13 69.475 0.02 . 1 . . . . . 127 THR CB . 51412 1 485 . 1 . 1 109 109 THR N N 15 124.658 0.07 . 1 . . . . . 127 THR N . 51412 1 486 . 1 . 1 110 110 VAL H H 1 9.299 0.00 . 1 . . . . . 128 VAL H . 51412 1 487 . 1 . 1 110 110 VAL C C 13 175.918 0.00 . 1 . . . . . 128 VAL C . 51412 1 488 . 1 . 1 110 110 VAL CA C 13 61.251 0.05 . 1 . . . . . 128 VAL CA . 51412 1 489 . 1 . 1 110 110 VAL CB C 13 34.476 0.02 . 1 . . . . . 128 VAL CB . 51412 1 490 . 1 . 1 110 110 VAL N N 15 127.833 0.02 . 1 . . . . . 128 VAL N . 51412 1 491 . 1 . 1 111 111 LYS H H 1 9.274 0.00 . 1 . . . . . 129 LYS H . 51412 1 492 . 1 . 1 111 111 LYS C C 13 173.815 0.00 . 1 . . . . . 129 LYS C . 51412 1 493 . 1 . 1 111 111 LYS CA C 13 54.932 0.00 . 1 . . . . . 129 LYS CA . 51412 1 494 . 1 . 1 111 111 LYS CB C 13 34.999 0.07 . 1 . . . . . 129 LYS CB . 51412 1 495 . 1 . 1 111 111 LYS N N 15 129.717 0.02 . 1 . . . . . 129 LYS N . 51412 1 496 . 1 . 1 112 112 VAL H H 1 7.91 0.00 . 1 . . . . . 130 VAL H . 51412 1 497 . 1 . 1 112 112 VAL C C 13 175.548 0.00 . 1 . . . . . 130 VAL C . 51412 1 498 . 1 . 1 112 112 VAL CA C 13 60.057 0.04 . 1 . . . . . 130 VAL CA . 51412 1 499 . 1 . 1 112 112 VAL CB C 13 34.05 0.03 . 1 . . . . . 130 VAL CB . 51412 1 500 . 1 . 1 112 112 VAL N N 15 122.071 0.03 . 1 . . . . . 130 VAL N . 51412 1 501 . 1 . 1 113 113 ASN H H 1 8.694 0.00 . 1 . . . . . 131 ASN H . 51412 1 502 . 1 . 1 113 113 ASN C C 13 173.756 0.00 . 1 . . . . . 131 ASN C . 51412 1 503 . 1 . 1 113 113 ASN CA C 13 52.001 0.01 . 1 . . . . . 131 ASN CA . 51412 1 504 . 1 . 1 113 113 ASN CB C 13 39.172 0.03 . 1 . . . . . 131 ASN CB . 51412 1 505 . 1 . 1 113 113 ASN N N 15 126.092 0.04 . 1 . . . . . 131 ASN N . 51412 1 506 . 1 . 1 114 114 ALA H H 1 8.202 0.00 . 1 . . . . . 132 ALA H . 51412 1 507 . 1 . 1 114 114 ALA CA C 13 50.275 0.00 . 1 . . . . . 132 ALA CA . 51412 1 508 . 1 . 1 114 114 ALA CB C 13 17.836 0.00 . 1 . . . . . 132 ALA CB . 51412 1 509 . 1 . 1 114 114 ALA N N 15 123.662 0.03 . 1 . . . . . 132 ALA N . 51412 1 510 . 1 . 1 115 115 PRO C C 13 175.261 0.00 . 1 . . . . . 133 PRO C . 51412 1 511 . 1 . 1 115 115 PRO CA C 13 62.986 0.02 . 1 . . . . . 133 PRO CA . 51412 1 512 . 1 . 1 115 115 PRO CB C 13 31.337 0.08 . 1 . . . . . 133 PRO CB . 51412 1 513 . 1 . 1 116 116 TYR H H 1 7.393 0.01 . 1 . . . . . 134 TYR H . 51412 1 514 . 1 . 1 116 116 TYR CA C 13 58.61 0.00 . 1 . . . . . 134 TYR CA . 51412 1 515 . 1 . 1 116 116 TYR CB C 13 38.852 0.00 . 1 . . . . . 134 TYR CB . 51412 1 516 . 1 . 1 116 116 TYR N N 15 124.01 0.13 . 1 . . . . . 134 TYR N . 51412 1 stop_ save_