data_51352 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51352 _Entry.Title ; 1H,13C,15N backbone assignment of the human interleukin-1 receptor antagonist C66A/C122A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-08 _Entry.Accession_date 2022-03-08 _Entry.Last_release_date 2022-03-08 _Entry.Original_release_date 2022-03-08 _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 Anthony Bishop . . . . 51352 2 Sravya Kotaru . . . . 51352 3 Glorise 'Torres Montalvo' . . . . 51352 4 Kyle Mimun . . . . 51352 5 Joshua Wand . . . . 51352 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51352 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 424 51352 '15N chemical shifts' 130 51352 '1H chemical shifts' 130 51352 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 . . 2023-07-04 . original BMRB . 51352 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51352 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36944645 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Robust automated backbone triple resonance NMR assignments of proteins using Bayesian-based simulated annealing ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 1556 _Citation.Page_last 1556 _Citation.Year 2023 _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 Anthony Bishop A. C. . . 51352 1 2 Glorise Torres-Montalvo G. . . . 51352 1 3 Sravya Kotaru S. . . . 51352 1 4 Kyle Mimun K. . . . 51352 1 5 'A Joshua' Wand A. J. . . 51352 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51352 _Assembly.ID 1 _Assembly.Name 'C66A/C122A Interleukin-1 antagonist' _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 'C66A/C122A Interleukin-1 antagonist' 1 $entity_1 . . yes native no no . . . 51352 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 69 69 SG . 1 . 1 CYS 116 116 SG . . . . . . . . . . . . 51352 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51352 _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 ; RPSGRKSSKMQAFRIWDVNQ KTFYLRNNQLVAGYLQGPNV NLEEKIDVVPIEPHALFLGI HGGKMALSCVKSGDETRLQL EAVNITDLSENRKQDKRFAF IRSDSGPTTSFESAACPGWF LATAMEADQPVSLTNMPDEG VMVTKFYFQEDE ; _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 152 _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 . ARG . 51352 1 2 . PRO . 51352 1 3 . SER . 51352 1 4 . GLY . 51352 1 5 . ARG . 51352 1 6 . LYS . 51352 1 7 . SER . 51352 1 8 . SER . 51352 1 9 . LYS . 51352 1 10 . MET . 51352 1 11 . GLN . 51352 1 12 . ALA . 51352 1 13 . PHE . 51352 1 14 . ARG . 51352 1 15 . ILE . 51352 1 16 . TRP . 51352 1 17 . ASP . 51352 1 18 . VAL . 51352 1 19 . ASN . 51352 1 20 . GLN . 51352 1 21 . LYS . 51352 1 22 . THR . 51352 1 23 . PHE . 51352 1 24 . TYR . 51352 1 25 . LEU . 51352 1 26 . ARG . 51352 1 27 . ASN . 51352 1 28 . ASN . 51352 1 29 . GLN . 51352 1 30 . LEU . 51352 1 31 . VAL . 51352 1 32 . ALA . 51352 1 33 . GLY . 51352 1 34 . TYR . 51352 1 35 . LEU . 51352 1 36 . GLN . 51352 1 37 . GLY . 51352 1 38 . PRO . 51352 1 39 . ASN . 51352 1 40 . VAL . 51352 1 41 . ASN . 51352 1 42 . LEU . 51352 1 43 . GLU . 51352 1 44 . GLU . 51352 1 45 . LYS . 51352 1 46 . ILE . 51352 1 47 . ASP . 51352 1 48 . VAL . 51352 1 49 . VAL . 51352 1 50 . PRO . 51352 1 51 . ILE . 51352 1 52 . GLU . 51352 1 53 . PRO . 51352 1 54 . HIS . 51352 1 55 . ALA . 51352 1 56 . LEU . 51352 1 57 . PHE . 51352 1 58 . LEU . 51352 1 59 . GLY . 51352 1 60 . ILE . 51352 1 61 . HIS . 51352 1 62 . GLY . 51352 1 63 . GLY . 51352 1 64 . LYS . 51352 1 65 . MET . 51352 1 66 . ALA . 51352 1 67 . LEU . 51352 1 68 . SER . 51352 1 69 . CYS . 51352 1 70 . VAL . 51352 1 71 . LYS . 51352 1 72 . SER . 51352 1 73 . GLY . 51352 1 74 . ASP . 51352 1 75 . GLU . 51352 1 76 . THR . 51352 1 77 . ARG . 51352 1 78 . LEU . 51352 1 79 . GLN . 51352 1 80 . LEU . 51352 1 81 . GLU . 51352 1 82 . ALA . 51352 1 83 . VAL . 51352 1 84 . ASN . 51352 1 85 . ILE . 51352 1 86 . THR . 51352 1 87 . ASP . 51352 1 88 . LEU . 51352 1 89 . SER . 51352 1 90 . GLU . 51352 1 91 . ASN . 51352 1 92 . ARG . 51352 1 93 . LYS . 51352 1 94 . GLN . 51352 1 95 . ASP . 51352 1 96 . LYS . 51352 1 97 . ARG . 51352 1 98 . PHE . 51352 1 99 . ALA . 51352 1 100 . PHE . 51352 1 101 . ILE . 51352 1 102 . ARG . 51352 1 103 . SER . 51352 1 104 . ASP . 51352 1 105 . SER . 51352 1 106 . GLY . 51352 1 107 . PRO . 51352 1 108 . THR . 51352 1 109 . THR . 51352 1 110 . SER . 51352 1 111 . PHE . 51352 1 112 . GLU . 51352 1 113 . SER . 51352 1 114 . ALA . 51352 1 115 . ALA . 51352 1 116 . CYS . 51352 1 117 . PRO . 51352 1 118 . GLY . 51352 1 119 . TRP . 51352 1 120 . PHE . 51352 1 121 . LEU . 51352 1 122 . ALA . 51352 1 123 . THR . 51352 1 124 . ALA . 51352 1 125 . MET . 51352 1 126 . GLU . 51352 1 127 . ALA . 51352 1 128 . ASP . 51352 1 129 . GLN . 51352 1 130 . PRO . 51352 1 131 . VAL . 51352 1 132 . SER . 51352 1 133 . LEU . 51352 1 134 . THR . 51352 1 135 . ASN . 51352 1 136 . MET . 51352 1 137 . PRO . 51352 1 138 . ASP . 51352 1 139 . GLU . 51352 1 140 . GLY . 51352 1 141 . VAL . 51352 1 142 . MET . 51352 1 143 . VAL . 51352 1 144 . THR . 51352 1 145 . LYS . 51352 1 146 . PHE . 51352 1 147 . TYR . 51352 1 148 . PHE . 51352 1 149 . GLN . 51352 1 150 . GLU . 51352 1 151 . ASP . 51352 1 152 . GLU . 51352 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 . ARG 1 1 51352 1 . PRO 2 2 51352 1 . SER 3 3 51352 1 . GLY 4 4 51352 1 . ARG 5 5 51352 1 . LYS 6 6 51352 1 . SER 7 7 51352 1 . SER 8 8 51352 1 . LYS 9 9 51352 1 . MET 10 10 51352 1 . GLN 11 11 51352 1 . ALA 12 12 51352 1 . PHE 13 13 51352 1 . ARG 14 14 51352 1 . ILE 15 15 51352 1 . TRP 16 16 51352 1 . ASP 17 17 51352 1 . VAL 18 18 51352 1 . ASN 19 19 51352 1 . GLN 20 20 51352 1 . LYS 21 21 51352 1 . THR 22 22 51352 1 . PHE 23 23 51352 1 . TYR 24 24 51352 1 . LEU 25 25 51352 1 . ARG 26 26 51352 1 . ASN 27 27 51352 1 . ASN 28 28 51352 1 . GLN 29 29 51352 1 . LEU 30 30 51352 1 . VAL 31 31 51352 1 . ALA 32 32 51352 1 . GLY 33 33 51352 1 . TYR 34 34 51352 1 . LEU 35 35 51352 1 . GLN 36 36 51352 1 . GLY 37 37 51352 1 . PRO 38 38 51352 1 . ASN 39 39 51352 1 . VAL 40 40 51352 1 . ASN 41 41 51352 1 . LEU 42 42 51352 1 . GLU 43 43 51352 1 . GLU 44 44 51352 1 . LYS 45 45 51352 1 . ILE 46 46 51352 1 . ASP 47 47 51352 1 . VAL 48 48 51352 1 . VAL 49 49 51352 1 . PRO 50 50 51352 1 . ILE 51 51 51352 1 . GLU 52 52 51352 1 . PRO 53 53 51352 1 . HIS 54 54 51352 1 . ALA 55 55 51352 1 . LEU 56 56 51352 1 . PHE 57 57 51352 1 . LEU 58 58 51352 1 . GLY 59 59 51352 1 . ILE 60 60 51352 1 . HIS 61 61 51352 1 . GLY 62 62 51352 1 . GLY 63 63 51352 1 . LYS 64 64 51352 1 . MET 65 65 51352 1 . ALA 66 66 51352 1 . LEU 67 67 51352 1 . SER 68 68 51352 1 . CYS 69 69 51352 1 . VAL 70 70 51352 1 . LYS 71 71 51352 1 . SER 72 72 51352 1 . GLY 73 73 51352 1 . ASP 74 74 51352 1 . GLU 75 75 51352 1 . THR 76 76 51352 1 . ARG 77 77 51352 1 . LEU 78 78 51352 1 . GLN 79 79 51352 1 . LEU 80 80 51352 1 . GLU 81 81 51352 1 . ALA 82 82 51352 1 . VAL 83 83 51352 1 . ASN 84 84 51352 1 . ILE 85 85 51352 1 . THR 86 86 51352 1 . ASP 87 87 51352 1 . LEU 88 88 51352 1 . SER 89 89 51352 1 . GLU 90 90 51352 1 . ASN 91 91 51352 1 . ARG 92 92 51352 1 . LYS 93 93 51352 1 . GLN 94 94 51352 1 . ASP 95 95 51352 1 . LYS 96 96 51352 1 . ARG 97 97 51352 1 . PHE 98 98 51352 1 . ALA 99 99 51352 1 . PHE 100 100 51352 1 . ILE 101 101 51352 1 . ARG 102 102 51352 1 . SER 103 103 51352 1 . ASP 104 104 51352 1 . SER 105 105 51352 1 . GLY 106 106 51352 1 . PRO 107 107 51352 1 . THR 108 108 51352 1 . THR 109 109 51352 1 . SER 110 110 51352 1 . PHE 111 111 51352 1 . GLU 112 112 51352 1 . SER 113 113 51352 1 . ALA 114 114 51352 1 . ALA 115 115 51352 1 . CYS 116 116 51352 1 . PRO 117 117 51352 1 . GLY 118 118 51352 1 . TRP 119 119 51352 1 . PHE 120 120 51352 1 . LEU 121 121 51352 1 . ALA 122 122 51352 1 . THR 123 123 51352 1 . ALA 124 124 51352 1 . MET 125 125 51352 1 . GLU 126 126 51352 1 . ALA 127 127 51352 1 . ASP 128 128 51352 1 . GLN 129 129 51352 1 . PRO 130 130 51352 1 . VAL 131 131 51352 1 . SER 132 132 51352 1 . LEU 133 133 51352 1 . THR 134 134 51352 1 . ASN 135 135 51352 1 . MET 136 136 51352 1 . PRO 137 137 51352 1 . ASP 138 138 51352 1 . GLU 139 139 51352 1 . GLY 140 140 51352 1 . VAL 141 141 51352 1 . MET 142 142 51352 1 . VAL 143 143 51352 1 . THR 144 144 51352 1 . LYS 145 145 51352 1 . PHE 146 146 51352 1 . TYR 147 147 51352 1 . PHE 148 148 51352 1 . GLN 149 149 51352 1 . GLU 150 150 51352 1 . ASP 151 151 51352 1 . GLU 152 152 51352 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 51352 _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 . . . . . . . . . . . . . 51352 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 51352 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pET-15b . . . 51352 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51352 _Sample.ID 1 _Sample.Name 'C66A/C122A IL-1Ra Assignment' _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 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 51352 1 2 'C66A/C122A Interleukin-1 antagonist' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 51352 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 51352 1 4 MES 'natural abundance' . . . . . . 25 . . mM . . . . 51352 1 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51352 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 51352 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'C66A/C122A IL-1Ra Assignment Conditions' _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 pH 6 . pH 51352 1 temperature 308.15 . K 51352 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51352 _Software.ID 1 _Software.Type . _Software.Name istHMS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51352 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51352 _Software.ID 2 _Software.Type . _Software.Name NMRbox _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51352 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51352 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51352 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51352 _Software.ID 4 _Software.Type . _Software.Name ShiftX2 _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' . 51352 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 51352 _Software.ID 5 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51352 5 'peak picking' . 51352 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 51352 _Software.ID 6 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51352 6 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 51352 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance NEO 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 51352 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Avance 500' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 51352 _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 . . . . . . . . . . . . . . . . . 51352 1 2 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51352 1 3 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51352 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51352 1 5 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51352 1 6 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51352 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 51352 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'IL-1Ra Assignment Spectra reference' _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 . . . . . 51352 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51352 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51352 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 51352 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name IL-1Ra_assigned_ChemicalShifts _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' . . . 51352 1 2 '3D CBCA(CO)NH' . . . 51352 1 3 '3D HNCACB' . . . 51352 1 4 '3D HNCA' . . . 51352 1 5 '3D HN(CA)CO' . . . 51352 1 6 '3D HNCO' . . . 51352 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 3 $software_3 . . 51352 1 4 $software_4 . . 51352 1 5 $software_5 . . 51352 1 6 $software_6 . . 51352 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 PRO CA C 13 62.428 . . 1 . . . . . 2 PRO CA . 51352 1 2 . 1 . 1 3 3 SER H H 1 7.802 . . 1 . . . . . 3 SER H . 51352 1 3 . 1 . 1 3 3 SER CA C 13 59.816 . . 1 . . . . . 3 SER CA . 51352 1 4 . 1 . 1 3 3 SER CB C 13 65.007 . . 1 . . . . . 3 SER CB . 51352 1 5 . 1 . 1 3 3 SER N N 15 124.469 . . 1 . . . . . 3 SER N . 51352 1 6 . 1 . 1 4 4 GLY C C 13 174.085 . . 1 . . . . . 4 GLY CO . 51352 1 7 . 1 . 1 4 4 GLY CA C 13 42.052 . . 1 . . . . . 4 GLY CA . 51352 1 8 . 1 . 1 5 5 ARG H H 1 7.905 . . 1 . . . . . 5 ARG H . 51352 1 9 . 1 . 1 5 5 ARG CA C 13 58.225 . . 1 . . . . . 5 ARG CA . 51352 1 10 . 1 . 1 5 5 ARG CB C 13 31.218 . . 1 . . . . . 5 ARG CB . 51352 1 11 . 1 . 1 5 5 ARG N N 15 129.411 . . 1 . . . . . 5 ARG N . 51352 1 12 . 1 . 1 8 8 SER C C 13 173.644 . . 1 . . . . . 8 SER CO . 51352 1 13 . 1 . 1 8 8 SER CA C 13 58.387 . . 1 . . . . . 8 SER CA . 51352 1 14 . 1 . 1 8 8 SER CB C 13 64.249 . . 1 . . . . . 8 SER CB . 51352 1 15 . 1 . 1 9 9 LYS H H 1 8.252 . . 1 . . . . . 9 LYS H . 51352 1 16 . 1 . 1 9 9 LYS C C 13 175.346 . . 1 . . . . . 9 LYS CO . 51352 1 17 . 1 . 1 9 9 LYS CA C 13 56.3405 . . 1 . . . . . 9 LYS CA . 51352 1 18 . 1 . 1 9 9 LYS CB C 13 33.4455 . . 1 . . . . . 9 LYS CB . 51352 1 19 . 1 . 1 9 9 LYS N N 15 122.667 . . 1 . . . . . 9 LYS N . 51352 1 20 . 1 . 1 10 10 MET H H 1 8.03 . . 1 . . . . . 10 MET H . 51352 1 21 . 1 . 1 10 10 MET C C 13 175.565 . . 1 . . . . . 10 MET CO . 51352 1 22 . 1 . 1 10 10 MET CA C 13 55.36 . . 1 . . . . . 10 MET CA . 51352 1 23 . 1 . 1 10 10 MET CB C 13 35.24 . . 1 . . . . . 10 MET CB . 51352 1 24 . 1 . 1 10 10 MET N N 15 120.667 . . 1 . . . . . 10 MET N . 51352 1 25 . 1 . 1 11 11 GLN H H 1 8.98 . . 1 . . . . . 11 GLN H . 51352 1 26 . 1 . 1 11 11 GLN C C 13 174.201 . . 1 . . . . . 11 GLN CO . 51352 1 27 . 1 . 1 11 11 GLN CA C 13 54.71 . . 1 . . . . . 11 GLN CA . 51352 1 28 . 1 . 1 11 11 GLN CB C 13 33.346 . . 1 . . . . . 11 GLN CB . 51352 1 29 . 1 . 1 11 11 GLN N N 15 124.663 . . 1 . . . . . 11 GLN N . 51352 1 30 . 1 . 1 12 12 ALA H H 1 8.467 . . 1 . . . . . 12 ALA H . 51352 1 31 . 1 . 1 12 12 ALA C C 13 176.5275 . . 1 . . . . . 12 ALA CO . 51352 1 32 . 1 . 1 12 12 ALA CA C 13 51.533 . . 1 . . . . . 12 ALA CA . 51352 1 33 . 1 . 1 12 12 ALA CB C 13 21.133 . . 1 . . . . . 12 ALA CB . 51352 1 34 . 1 . 1 12 12 ALA N N 15 126.237 . . 1 . . . . . 12 ALA N . 51352 1 35 . 1 . 1 13 13 PHE H H 1 9.606 . . 1 . . . . . 13 PHE H . 51352 1 36 . 1 . 1 13 13 PHE C C 13 175.3355 . . 1 . . . . . 13 PHE CO . 51352 1 37 . 1 . 1 13 13 PHE CA C 13 56.831 . . 1 . . . . . 13 PHE CA . 51352 1 38 . 1 . 1 13 13 PHE CB C 13 43.739 . . 1 . . . . . 13 PHE CB . 51352 1 39 . 1 . 1 13 13 PHE N N 15 122.974 . . 1 . . . . . 13 PHE N . 51352 1 40 . 1 . 1 14 14 ARG H H 1 8.987 . . 1 . . . . . 14 ARG H . 51352 1 41 . 1 . 1 14 14 ARG C C 13 174.8605 . . 1 . . . . . 14 ARG CO . 51352 1 42 . 1 . 1 14 14 ARG CA C 13 54.689 . . 1 . . . . . 14 ARG CA . 51352 1 43 . 1 . 1 14 14 ARG CB C 13 33.137 . . 1 . . . . . 14 ARG CB . 51352 1 44 . 1 . 1 14 14 ARG N N 15 119.141 . . 1 . . . . . 14 ARG N . 51352 1 45 . 1 . 1 15 15 ILE H H 1 8.997 . . 1 . . . . . 15 ILE H . 51352 1 46 . 1 . 1 15 15 ILE C C 13 172.7635 . . 1 . . . . . 15 ILE CO . 51352 1 47 . 1 . 1 15 15 ILE CA C 13 58.642 . . 1 . . . . . 15 ILE CA . 51352 1 48 . 1 . 1 15 15 ILE CB C 13 43.5035 . . 1 . . . . . 15 ILE CB . 51352 1 49 . 1 . 1 15 15 ILE N N 15 120.404 . . 1 . . . . . 15 ILE N . 51352 1 50 . 1 . 1 16 16 TRP H H 1 8.508 . . 1 . . . . . 16 TRP H . 51352 1 51 . 1 . 1 16 16 TRP C C 13 175.665 . . 1 . . . . . 16 TRP CO . 51352 1 52 . 1 . 1 16 16 TRP CA C 13 56.7325 . . 1 . . . . . 16 TRP CA . 51352 1 53 . 1 . 1 16 16 TRP CB C 13 32.1705 . . 1 . . . . . 16 TRP CB . 51352 1 54 . 1 . 1 16 16 TRP N N 15 123.725 . . 1 . . . . . 16 TRP N . 51352 1 55 . 1 . 1 17 17 ASP H H 1 9.323 . . 1 . . . . . 17 ASP H . 51352 1 56 . 1 . 1 17 17 ASP C C 13 178.373 . . 1 . . . . . 17 ASP CO . 51352 1 57 . 1 . 1 17 17 ASP CA C 13 53.007 . . 1 . . . . . 17 ASP CA . 51352 1 58 . 1 . 1 17 17 ASP CB C 13 42.0655 . . 1 . . . . . 17 ASP CB . 51352 1 59 . 1 . 1 17 17 ASP N N 15 120.185 . . 1 . . . . . 17 ASP N . 51352 1 60 . 1 . 1 18 18 VAL H H 1 6.66 . . 1 . . . . . 18 VAL H . 51352 1 61 . 1 . 1 18 18 VAL C C 13 176.189 . . 1 . . . . . 18 VAL CO . 51352 1 62 . 1 . 1 18 18 VAL CA C 13 64.267 . . 1 . . . . . 18 VAL CA . 51352 1 63 . 1 . 1 18 18 VAL CB C 13 31.37 . . 1 . . . . . 18 VAL CB . 51352 1 64 . 1 . 1 18 18 VAL N N 15 109.262 . . 1 . . . . . 18 VAL N . 51352 1 65 . 1 . 1 19 19 ASN C C 13 174.996 . . 1 . . . . . 19 ASN CO . 51352 1 66 . 1 . 1 19 19 ASN CA C 13 52.96 . . 1 . . . . . 19 ASN CA . 51352 1 67 . 1 . 1 19 19 ASN CB C 13 38.727 . . 1 . . . . . 19 ASN CB . 51352 1 68 . 1 . 1 20 20 GLN H H 1 8.793 . . 1 . . . . . 20 GLN H . 51352 1 69 . 1 . 1 20 20 GLN C C 13 174.63 . . 1 . . . . . 20 GLN CO . 51352 1 70 . 1 . 1 20 20 GLN CA C 13 58.0905 . . 1 . . . . . 20 GLN CA . 51352 1 71 . 1 . 1 20 20 GLN CB C 13 25.662 . . 1 . . . . . 20 GLN CB . 51352 1 72 . 1 . 1 20 20 GLN N N 15 113.365 . . 1 . . . . . 20 GLN N . 51352 1 73 . 1 . 1 21 21 LYS H H 1 8.536 . . 1 . . . . . 21 LYS H . 51352 1 74 . 1 . 1 21 21 LYS C C 13 176.446 . . 1 . . . . . 21 LYS CO . 51352 1 75 . 1 . 1 21 21 LYS CA C 13 57.8325 . . 1 . . . . . 21 LYS CA . 51352 1 76 . 1 . 1 21 21 LYS CB C 13 32.3605 . . 1 . . . . . 21 LYS CB . 51352 1 77 . 1 . 1 21 21 LYS N N 15 119.246 . . 1 . . . . . 21 LYS N . 51352 1 78 . 1 . 1 22 22 THR H H 1 8.843 . . 1 . . . . . 22 THR H . 51352 1 79 . 1 . 1 22 22 THR C C 13 174.184 . . 1 . . . . . 22 THR CO . 51352 1 80 . 1 . 1 22 22 THR CA C 13 60.0425 . . 1 . . . . . 22 THR CA . 51352 1 81 . 1 . 1 22 22 THR CB C 13 71.442 . . 1 . . . . . 22 THR CB . 51352 1 82 . 1 . 1 22 22 THR N N 15 113.773 . . 1 . . . . . 22 THR N . 51352 1 83 . 1 . 1 23 23 PHE H H 1 9.449 . . 1 . . . . . 23 PHE H . 51352 1 84 . 1 . 1 23 23 PHE C C 13 175.433 . . 1 . . . . . 23 PHE CO . 51352 1 85 . 1 . 1 23 23 PHE CA C 13 53.5615 . . 1 . . . . . 23 PHE CA . 51352 1 86 . 1 . 1 23 23 PHE CB C 13 39.001 . . 1 . . . . . 23 PHE CB . 51352 1 87 . 1 . 1 23 23 PHE N N 15 122.166 . . 1 . . . . . 23 PHE N . 51352 1 88 . 1 . 1 24 24 TYR H H 1 9.009 . . 1 . . . . . 24 TYR H . 51352 1 89 . 1 . 1 24 24 TYR C C 13 172.264 . . 1 . . . . . 24 TYR CO . 51352 1 90 . 1 . 1 24 24 TYR CA C 13 56.273 . . 1 . . . . . 24 TYR CA . 51352 1 91 . 1 . 1 24 24 TYR CB C 13 41.0905 . . 1 . . . . . 24 TYR CB . 51352 1 92 . 1 . 1 24 24 TYR N N 15 116.214 . . 1 . . . . . 24 TYR N . 51352 1 93 . 1 . 1 25 25 LEU H H 1 9.084 . . 1 . . . . . 25 LEU H . 51352 1 94 . 1 . 1 25 25 LEU C C 13 176.758 . . 1 . . . . . 25 LEU CO . 51352 1 95 . 1 . 1 25 25 LEU CA C 13 53.7235 . . 1 . . . . . 25 LEU CA . 51352 1 96 . 1 . 1 25 25 LEU CB C 13 43.932 . . 1 . . . . . 25 LEU CB . 51352 1 97 . 1 . 1 25 25 LEU N N 15 120.668 . . 1 . . . . . 25 LEU N . 51352 1 98 . 1 . 1 26 26 ARG H H 1 8.797 . . 1 . . . . . 26 ARG H . 51352 1 99 . 1 . 1 26 26 ARG C C 13 176.1095 . . 1 . . . . . 26 ARG CO . 51352 1 100 . 1 . 1 26 26 ARG CA C 13 55.3165 . . 1 . . . . . 26 ARG CA . 51352 1 101 . 1 . 1 26 26 ARG CB C 13 33.248 . . 1 . . . . . 26 ARG CB . 51352 1 102 . 1 . 1 26 26 ARG N N 15 123.834 . . 1 . . . . . 26 ARG N . 51352 1 103 . 1 . 1 27 27 ASN H H 1 9.505 . . 1 . . . . . 27 ASN H . 51352 1 104 . 1 . 1 27 27 ASN C C 13 174.36 . . 1 . . . . . 27 ASN CO . 51352 1 105 . 1 . 1 27 27 ASN CA C 13 54.765 . . 1 . . . . . 27 ASN CA . 51352 1 106 . 1 . 1 27 27 ASN CB C 13 37.1225 . . 1 . . . . . 27 ASN CB . 51352 1 107 . 1 . 1 27 27 ASN N N 15 127.83 . . 1 . . . . . 27 ASN N . 51352 1 108 . 1 . 1 28 28 ASN H H 1 8.705 . . 1 . . . . . 28 ASN H . 51352 1 109 . 1 . 1 28 28 ASN C C 13 172.8445 . . 1 . . . . . 28 ASN CO . 51352 1 110 . 1 . 1 28 28 ASN CA C 13 54.702 . . 1 . . . . . 28 ASN CA . 51352 1 111 . 1 . 1 28 28 ASN CB C 13 37.853 . . 1 . . . . . 28 ASN CB . 51352 1 112 . 1 . 1 28 28 ASN N N 15 110.17 . . 1 . . . . . 28 ASN N . 51352 1 113 . 1 . 1 29 29 GLN H H 1 7.571 . . 1 . . . . . 29 GLN H . 51352 1 114 . 1 . 1 29 29 GLN C C 13 174.006 . . 1 . . . . . 29 GLN CO . 51352 1 115 . 1 . 1 29 29 GLN CA C 13 54.044 . . 1 . . . . . 29 GLN CA . 51352 1 116 . 1 . 1 29 29 GLN CB C 13 31.8405 . . 1 . . . . . 29 GLN CB . 51352 1 117 . 1 . 1 29 29 GLN N N 15 116.737 . . 1 . . . . . 29 GLN N . 51352 1 118 . 1 . 1 30 30 LEU H H 1 8.645 . . 1 . . . . . 30 LEU H . 51352 1 119 . 1 . 1 30 30 LEU C C 13 175.1695 . . 1 . . . . . 30 LEU CO . 51352 1 120 . 1 . 1 30 30 LEU CA C 13 54.715 . . 1 . . . . . 30 LEU CA . 51352 1 121 . 1 . 1 30 30 LEU CB C 13 42.539 . . 1 . . . . . 30 LEU CB . 51352 1 122 . 1 . 1 30 30 LEU N N 15 124.782 . . 1 . . . . . 30 LEU N . 51352 1 123 . 1 . 1 31 31 VAL H H 1 9.054 . . 1 . . . . . 31 VAL H . 51352 1 124 . 1 . 1 31 31 VAL C C 13 172.717 . . 1 . . . . . 31 VAL CO . 51352 1 125 . 1 . 1 31 31 VAL CA C 13 59.7165 . . 1 . . . . . 31 VAL CA . 51352 1 126 . 1 . 1 31 31 VAL CB C 13 35.0005 . . 1 . . . . . 31 VAL CB . 51352 1 127 . 1 . 1 31 31 VAL N N 15 125.586 . . 1 . . . . . 31 VAL N . 51352 1 128 . 1 . 1 32 32 ALA H H 1 7.141 . . 1 . . . . . 32 ALA H . 51352 1 129 . 1 . 1 32 32 ALA C C 13 179.1045 . . 1 . . . . . 32 ALA CO . 51352 1 130 . 1 . 1 32 32 ALA CA C 13 48.8765 . . 1 . . . . . 32 ALA CA . 51352 1 131 . 1 . 1 32 32 ALA CB C 13 21.661 . . 1 . . . . . 32 ALA CB . 51352 1 132 . 1 . 1 32 32 ALA N N 15 118.486 . . 1 . . . . . 32 ALA N . 51352 1 133 . 1 . 1 33 33 GLY H H 1 9.733 . . 1 . . . . . 33 GLY H . 51352 1 134 . 1 . 1 33 33 GLY C C 13 169.013 . . 1 . . . . . 33 GLY CO . 51352 1 135 . 1 . 1 33 33 GLY CA C 13 45.5735 . . 1 . . . . . 33 GLY CA . 51352 1 136 . 1 . 1 33 33 GLY N N 15 113.18 . . 1 . . . . . 33 GLY N . 51352 1 137 . 1 . 1 34 34 TYR H H 1 9.117 . . 1 . . . . . 34 TYR H . 51352 1 138 . 1 . 1 34 34 TYR C C 13 175.323 . . 1 . . . . . 34 TYR CO . 51352 1 139 . 1 . 1 34 34 TYR CA C 13 57.066 . . 1 . . . . . 34 TYR CA . 51352 1 140 . 1 . 1 34 34 TYR CB C 13 38.707 . . 1 . . . . . 34 TYR CB . 51352 1 141 . 1 . 1 34 34 TYR N N 15 121.11 . . 1 . . . . . 34 TYR N . 51352 1 142 . 1 . 1 35 35 LEU H H 1 8.559 . . 1 . . . . . 35 LEU H . 51352 1 143 . 1 . 1 35 35 LEU C C 13 175.9505 . . 1 . . . . . 35 LEU CO . 51352 1 144 . 1 . 1 35 35 LEU CA C 13 53.9945 . . 1 . . . . . 35 LEU CA . 51352 1 145 . 1 . 1 35 35 LEU CB C 13 42.338 . . 1 . . . . . 35 LEU CB . 51352 1 146 . 1 . 1 35 35 LEU N N 15 125.107 . . 1 . . . . . 35 LEU N . 51352 1 147 . 1 . 1 36 36 GLN H H 1 8.302 . . 1 . . . . . 36 GLN H . 51352 1 148 . 1 . 1 36 36 GLN CA C 13 54.295 . . 1 . . . . . 36 GLN CA . 51352 1 149 . 1 . 1 36 36 GLN CB C 13 31.99 . . 1 . . . . . 36 GLN CB . 51352 1 150 . 1 . 1 36 36 GLN N N 15 119.683 . . 1 . . . . . 36 GLN N . 51352 1 151 . 1 . 1 38 38 PRO C C 13 177.454 . . 1 . . . . . 38 PRO CO . 51352 1 152 . 1 . 1 38 38 PRO CA C 13 64.114 . . 1 . . . . . 38 PRO CA . 51352 1 153 . 1 . 1 38 38 PRO CB C 13 31.915 . . 1 . . . . . 38 PRO CB . 51352 1 154 . 1 . 1 39 39 ASN H H 1 7.599 . . 1 . . . . . 39 ASN H . 51352 1 155 . 1 . 1 39 39 ASN C C 13 176.045 . . 1 . . . . . 39 ASN CO . 51352 1 156 . 1 . 1 39 39 ASN CA C 13 53.6775 . . 1 . . . . . 39 ASN CA . 51352 1 157 . 1 . 1 39 39 ASN CB C 13 38.064 . . 1 . . . . . 39 ASN CB . 51352 1 158 . 1 . 1 39 39 ASN N N 15 114.328 . . 1 . . . . . 39 ASN N . 51352 1 159 . 1 . 1 40 40 VAL H H 1 7.352 . . 1 . . . . . 40 VAL H . 51352 1 160 . 1 . 1 40 40 VAL C C 13 177.1735 . . 1 . . . . . 40 VAL CO . 51352 1 161 . 1 . 1 40 40 VAL CA C 13 65.045 . . 1 . . . . . 40 VAL CA . 51352 1 162 . 1 . 1 40 40 VAL CB C 13 31.1695 . . 1 . . . . . 40 VAL CB . 51352 1 163 . 1 . 1 40 40 VAL N N 15 115.995 . . 1 . . . . . 40 VAL N . 51352 1 164 . 1 . 1 41 41 ASN H H 1 7.676 . . 1 . . . . . 41 ASN H . 51352 1 165 . 1 . 1 41 41 ASN C C 13 175.55 . . 1 . . . . . 41 ASN CO . 51352 1 166 . 1 . 1 41 41 ASN CA C 13 54.482 . . 1 . . . . . 41 ASN CA . 51352 1 167 . 1 . 1 41 41 ASN CB C 13 37.868 . . 1 . . . . . 41 ASN CB . 51352 1 168 . 1 . 1 41 41 ASN N N 15 117.428 . . 1 . . . . . 41 ASN N . 51352 1 169 . 1 . 1 42 42 LEU H H 1 7.753 . . 1 . . . . . 42 LEU H . 51352 1 170 . 1 . 1 42 42 LEU C C 13 176.2995 . . 1 . . . . . 42 LEU CO . 51352 1 171 . 1 . 1 42 42 LEU CA C 13 54.965 . . 1 . . . . . 42 LEU CA . 51352 1 172 . 1 . 1 42 42 LEU CB C 13 41.9685 . . 1 . . . . . 42 LEU CB . 51352 1 173 . 1 . 1 42 42 LEU N N 15 118.664 . . 1 . . . . . 42 LEU N . 51352 1 174 . 1 . 1 43 43 GLU H H 1 7.064 . . 1 . . . . . 43 GLU H . 51352 1 175 . 1 . 1 43 43 GLU C C 13 176.933 . . 1 . . . . . 43 GLU CO . 51352 1 176 . 1 . 1 43 43 GLU CA C 13 57.416 . . 1 . . . . . 43 GLU CA . 51352 1 177 . 1 . 1 43 43 GLU CB C 13 30.264 . . 1 . . . . . 43 GLU CB . 51352 1 178 . 1 . 1 43 43 GLU N N 15 119.35 . . 1 . . . . . 43 GLU N . 51352 1 179 . 1 . 1 44 44 GLU C C 13 176.56 . . 1 . . . . . 44 GLU CO . 51352 1 180 . 1 . 1 44 44 GLU CA C 13 54.855 . . 1 . . . . . 44 GLU CA . 51352 1 181 . 1 . 1 44 44 GLU CB C 13 29.39 . . 1 . . . . . 44 GLU CB . 51352 1 182 . 1 . 1 45 45 LYS H H 1 7.941 . . 1 . . . . . 45 LYS H . 51352 1 183 . 1 . 1 45 45 LYS C C 13 175.708 . . 1 . . . . . 45 LYS CO . 51352 1 184 . 1 . 1 45 45 LYS CA C 13 55.821 . . 1 . . . . . 45 LYS CA . 51352 1 185 . 1 . 1 45 45 LYS CB C 13 33.2275 . . 1 . . . . . 45 LYS CB . 51352 1 186 . 1 . 1 45 45 LYS N N 15 122.928 . . 1 . . . . . 45 LYS N . 51352 1 187 . 1 . 1 46 46 ILE H H 1 8.985 . . 1 . . . . . 46 ILE H . 51352 1 188 . 1 . 1 46 46 ILE C C 13 175.3345 . . 1 . . . . . 46 ILE CO . 51352 1 189 . 1 . 1 46 46 ILE CA C 13 57.3175 . . 1 . . . . . 46 ILE CA . 51352 1 190 . 1 . 1 46 46 ILE CB C 13 38.0475 . . 1 . . . . . 46 ILE CB . 51352 1 191 . 1 . 1 46 46 ILE N N 15 121.134 . . 1 . . . . . 46 ILE N . 51352 1 192 . 1 . 1 47 47 ASP H H 1 8.98 . . 1 . . . . . 47 ASP H . 51352 1 193 . 1 . 1 47 47 ASP C C 13 174.522 . . 1 . . . . . 47 ASP CO . 51352 1 194 . 1 . 1 47 47 ASP CA C 13 53.444 . . 1 . . . . . 47 ASP CA . 51352 1 195 . 1 . 1 47 47 ASP CB C 13 43.7295 . . 1 . . . . . 47 ASP CB . 51352 1 196 . 1 . 1 47 47 ASP N N 15 128.28 . . 1 . . . . . 47 ASP N . 51352 1 197 . 1 . 1 48 48 VAL H H 1 8.861 . . 1 . . . . . 48 VAL H . 51352 1 198 . 1 . 1 48 48 VAL C C 13 176.258 . . 1 . . . . . 48 VAL CO . 51352 1 199 . 1 . 1 48 48 VAL CA C 13 60.2345 . . 1 . . . . . 48 VAL CA . 51352 1 200 . 1 . 1 48 48 VAL CB C 13 35.7805 . . 1 . . . . . 48 VAL CB . 51352 1 201 . 1 . 1 48 48 VAL N N 15 119.561 . . 1 . . . . . 48 VAL N . 51352 1 202 . 1 . 1 49 49 VAL H H 1 8.028 . . 1 . . . . . 49 VAL H . 51352 1 203 . 1 . 1 49 49 VAL C C 13 173.905 . . 1 . . . . . 49 VAL CO . 51352 1 204 . 1 . 1 49 49 VAL CA C 13 59.02 . . 1 . . . . . 49 VAL CA . 51352 1 205 . 1 . 1 49 49 VAL CB C 13 35.783 . . 1 . . . . . 49 VAL CB . 51352 1 206 . 1 . 1 49 49 VAL N N 15 124.516 . . 1 . . . . . 49 VAL N . 51352 1 207 . 1 . 1 50 50 PRO C C 13 175.789 . . 1 . . . . . 50 PRO CO . 51352 1 208 . 1 . 1 50 50 PRO CA C 13 62.816 . . 1 . . . . . 50 PRO CA . 51352 1 209 . 1 . 1 50 50 PRO CB C 13 32.514 . . 1 . . . . . 50 PRO CB . 51352 1 210 . 1 . 1 51 51 ILE H H 1 8.287 . . 1 . . . . . 51 ILE H . 51352 1 211 . 1 . 1 51 51 ILE C C 13 174.775 . . 1 . . . . . 51 ILE CO . 51352 1 212 . 1 . 1 51 51 ILE CA C 13 59.8815 . . 1 . . . . . 51 ILE CA . 51352 1 213 . 1 . 1 51 51 ILE CB C 13 40.855 . . 1 . . . . . 51 ILE CB . 51352 1 214 . 1 . 1 51 51 ILE N N 15 122.307 . . 1 . . . . . 51 ILE N . 51352 1 215 . 1 . 1 52 52 GLU H H 1 8.431 . . 1 . . . . . 52 GLU H . 51352 1 216 . 1 . 1 52 52 GLU C C 13 176.196 . . 1 . . . . . 52 GLU CO . 51352 1 217 . 1 . 1 52 52 GLU CA C 13 54.936 . . 1 . . . . . 52 GLU CA . 51352 1 218 . 1 . 1 52 52 GLU CB C 13 29.293 . . 1 . . . . . 52 GLU CB . 51352 1 219 . 1 . 1 52 52 GLU N N 15 123.991 . . 1 . . . . . 52 GLU N . 51352 1 220 . 1 . 1 53 53 PRO C C 13 176.856 . . 1 . . . . . 53 PRO CO . 51352 1 221 . 1 . 1 53 53 PRO CA C 13 63.252 . . 1 . . . . . 53 PRO CA . 51352 1 222 . 1 . 1 53 53 PRO CB C 13 33.494 . . 1 . . . . . 53 PRO CB . 51352 1 223 . 1 . 1 54 54 HIS H H 1 8.393 . . 1 . . . . . 54 HIS H . 51352 1 224 . 1 . 1 54 54 HIS C C 13 172.573 . . 1 . . . . . 54 HIS CO . 51352 1 225 . 1 . 1 54 54 HIS CA C 13 55.898 . . 1 . . . . . 54 HIS CA . 51352 1 226 . 1 . 1 54 54 HIS CB C 13 29.4065 . . 1 . . . . . 54 HIS CB . 51352 1 227 . 1 . 1 54 54 HIS N N 15 118.519 . . 1 . . . . . 54 HIS N . 51352 1 228 . 1 . 1 55 55 ALA H H 1 8.188 . . 1 . . . . . 55 ALA H . 51352 1 229 . 1 . 1 55 55 ALA C C 13 176.7635 . . 1 . . . . . 55 ALA CO . 51352 1 230 . 1 . 1 55 55 ALA CA C 13 50.503 . . 1 . . . . . 55 ALA CA . 51352 1 231 . 1 . 1 55 55 ALA CB C 13 22.313 . . 1 . . . . . 55 ALA CB . 51352 1 232 . 1 . 1 55 55 ALA N N 15 121.891 . . 1 . . . . . 55 ALA N . 51352 1 233 . 1 . 1 56 56 LEU H H 1 9.194 . . 1 . . . . . 56 LEU H . 51352 1 234 . 1 . 1 56 56 LEU C C 13 175.9215 . . 1 . . . . . 56 LEU CO . 51352 1 235 . 1 . 1 56 56 LEU CA C 13 54.782 . . 1 . . . . . 56 LEU CA . 51352 1 236 . 1 . 1 56 56 LEU CB C 13 44.4655 . . 1 . . . . . 56 LEU CB . 51352 1 237 . 1 . 1 56 56 LEU N N 15 118.148 . . 1 . . . . . 56 LEU N . 51352 1 238 . 1 . 1 57 57 PHE H H 1 8.487 . . 1 . . . . . 57 PHE H . 51352 1 239 . 1 . 1 57 57 PHE C C 13 174.983 . . 1 . . . . . 57 PHE CO . 51352 1 240 . 1 . 1 57 57 PHE CA C 13 56.341 . . 1 . . . . . 57 PHE CA . 51352 1 241 . 1 . 1 57 57 PHE CB C 13 40.5295 . . 1 . . . . . 57 PHE CB . 51352 1 242 . 1 . 1 57 57 PHE N N 15 119.69 . . 1 . . . . . 57 PHE N . 51352 1 243 . 1 . 1 58 58 LEU H H 1 9.907 . . 1 . . . . . 58 LEU H . 51352 1 244 . 1 . 1 58 58 LEU C C 13 174.956 . . 1 . . . . . 58 LEU CO . 51352 1 245 . 1 . 1 58 58 LEU CA C 13 53.8015 . . 1 . . . . . 58 LEU CA . 51352 1 246 . 1 . 1 58 58 LEU CB C 13 45.6265 . . 1 . . . . . 58 LEU CB . 51352 1 247 . 1 . 1 58 58 LEU N N 15 122.616 . . 1 . . . . . 58 LEU N . 51352 1 248 . 1 . 1 59 59 GLY H H 1 9.116 . . 1 . . . . . 59 GLY H . 51352 1 249 . 1 . 1 59 59 GLY C C 13 172.135 . . 1 . . . . . 59 GLY CO . 51352 1 250 . 1 . 1 59 59 GLY CA C 13 44.8615 . . 1 . . . . . 59 GLY CA . 51352 1 251 . 1 . 1 59 59 GLY N N 15 109.561 . . 1 . . . . . 59 GLY N . 51352 1 252 . 1 . 1 60 60 ILE H H 1 8.304 . . 1 . . . . . 60 ILE H . 51352 1 253 . 1 . 1 60 60 ILE C C 13 176.8815 . . 1 . . . . . 60 ILE CO . 51352 1 254 . 1 . 1 60 60 ILE CA C 13 59.865 . . 1 . . . . . 60 ILE CA . 51352 1 255 . 1 . 1 60 60 ILE CB C 13 42.222 . . 1 . . . . . 60 ILE CB . 51352 1 256 . 1 . 1 60 60 ILE N N 15 110.531 . . 1 . . . . . 60 ILE N . 51352 1 257 . 1 . 1 61 61 HIS H H 1 9.59 . . 1 . . . . . 61 HIS H . 51352 1 258 . 1 . 1 61 61 HIS C C 13 176.5015 . . 1 . . . . . 61 HIS CO . 51352 1 259 . 1 . 1 61 61 HIS CA C 13 55.7015 . . 1 . . . . . 61 HIS CA . 51352 1 260 . 1 . 1 61 61 HIS CB C 13 26.504 . . 1 . . . . . 61 HIS CB . 51352 1 261 . 1 . 1 61 61 HIS N N 15 117.362 . . 1 . . . . . 61 HIS N . 51352 1 262 . 1 . 1 62 62 GLY H H 1 9.023 . . 1 . . . . . 62 GLY H . 51352 1 263 . 1 . 1 62 62 GLY C C 13 176.0285 . . 1 . . . . . 62 GLY CO . 51352 1 264 . 1 . 1 62 62 GLY CA C 13 46.586 . . 1 . . . . . 62 GLY CA . 51352 1 265 . 1 . 1 62 62 GLY N N 15 111.333 . . 1 . . . . . 62 GLY N . 51352 1 266 . 1 . 1 63 63 GLY H H 1 8.091 . . 1 . . . . . 63 GLY H . 51352 1 267 . 1 . 1 63 63 GLY C C 13 172.5605 . . 1 . . . . . 63 GLY CO . 51352 1 268 . 1 . 1 63 63 GLY CA C 13 45.859 . . 1 . . . . . 63 GLY CA . 51352 1 269 . 1 . 1 63 63 GLY N N 15 107.374 . . 1 . . . . . 63 GLY N . 51352 1 270 . 1 . 1 64 64 LYS H H 1 7.144 . . 1 . . . . . 64 LYS H . 51352 1 271 . 1 . 1 64 64 LYS C C 13 176.1715 . . 1 . . . . . 64 LYS CO . 51352 1 272 . 1 . 1 64 64 LYS CA C 13 57.0755 . . 1 . . . . . 64 LYS CA . 51352 1 273 . 1 . 1 64 64 LYS CB C 13 32.985 . . 1 . . . . . 64 LYS CB . 51352 1 274 . 1 . 1 64 64 LYS N N 15 116.315 . . 1 . . . . . 64 LYS N . 51352 1 275 . 1 . 1 65 65 MET H H 1 7.683 . . 1 . . . . . 65 MET H . 51352 1 276 . 1 . 1 65 65 MET C C 13 173.894 . . 1 . . . . . 65 MET CO . 51352 1 277 . 1 . 1 65 65 MET CA C 13 54.393 . . 1 . . . . . 65 MET CA . 51352 1 278 . 1 . 1 65 65 MET CB C 13 37.697 . . 1 . . . . . 65 MET CB . 51352 1 279 . 1 . 1 65 65 MET N N 15 115.567 . . 1 . . . . . 65 MET N . 51352 1 280 . 1 . 1 66 66 ALA H H 1 9.068 . . 1 . . . . . 66 ALA H . 51352 1 281 . 1 . 1 66 66 ALA C C 13 176.304 . . 1 . . . . . 66 ALA CO . 51352 1 282 . 1 . 1 66 66 ALA CA C 13 51.248 . . 1 . . . . . 66 ALA CA . 51352 1 283 . 1 . 1 66 66 ALA CB C 13 24.1855 . . 1 . . . . . 66 ALA CB . 51352 1 284 . 1 . 1 66 66 ALA N N 15 123.024 . . 1 . . . . . 66 ALA N . 51352 1 285 . 1 . 1 67 67 LEU H H 1 8.212 . . 1 . . . . . 67 LEU H . 51352 1 286 . 1 . 1 67 67 LEU C C 13 175.676 . . 1 . . . . . 67 LEU CO . 51352 1 287 . 1 . 1 67 67 LEU CA C 13 55.811 . . 1 . . . . . 67 LEU CA . 51352 1 288 . 1 . 1 67 67 LEU CB C 13 43.588 . . 1 . . . . . 67 LEU CB . 51352 1 289 . 1 . 1 67 67 LEU N N 15 122.396 . . 1 . . . . . 67 LEU N . 51352 1 290 . 1 . 1 68 68 SER H H 1 8.73 . . 1 . . . . . 68 SER H . 51352 1 291 . 1 . 1 68 68 SER C C 13 173.306 . . 1 . . . . . 68 SER CO . 51352 1 292 . 1 . 1 68 68 SER CA C 13 55.726 . . 1 . . . . . 68 SER CA . 51352 1 293 . 1 . 1 68 68 SER CB C 13 67.494 . . 1 . . . . . 68 SER CB . 51352 1 294 . 1 . 1 68 68 SER N N 15 111.853 . . 1 . . . . . 68 SER N . 51352 1 295 . 1 . 1 69 69 CYS H H 1 7.347 . . 1 . . . . . 69 CYS H . 51352 1 296 . 1 . 1 69 69 CYS C C 13 173.6885 . . 1 . . . . . 69 CYS CO . 51352 1 297 . 1 . 1 69 69 CYS CA C 13 54.072 . . 1 . . . . . 69 CYS CA . 51352 1 298 . 1 . 1 69 69 CYS CB C 13 47.8945 . . 1 . . . . . 69 CYS CB . 51352 1 299 . 1 . 1 69 69 CYS N N 15 116.501 . . 1 . . . . . 69 CYS N . 51352 1 300 . 1 . 1 70 70 VAL H H 1 8.595 . . 1 . . . . . 70 VAL H . 51352 1 301 . 1 . 1 70 70 VAL C C 13 173.9125 . . 1 . . . . . 70 VAL CO . 51352 1 302 . 1 . 1 70 70 VAL CA C 13 60.54 . . 1 . . . . . 70 VAL CA . 51352 1 303 . 1 . 1 70 70 VAL CB C 13 34.822 . . 1 . . . . . 70 VAL CB . 51352 1 304 . 1 . 1 70 70 VAL N N 15 126.037 . . 1 . . . . . 70 VAL N . 51352 1 305 . 1 . 1 71 71 LYS H H 1 8.041 . . 1 . . . . . 71 LYS H . 51352 1 306 . 1 . 1 71 71 LYS C C 13 176.4235 . . 1 . . . . . 71 LYS CO . 51352 1 307 . 1 . 1 71 71 LYS CA C 13 54.4725 . . 1 . . . . . 71 LYS CA . 51352 1 308 . 1 . 1 71 71 LYS CB C 13 33.639 . . 1 . . . . . 71 LYS CB . 51352 1 309 . 1 . 1 71 71 LYS N N 15 125.363 . . 1 . . . . . 71 LYS N . 51352 1 310 . 1 . 1 72 72 SER H H 1 8.177 . . 1 . . . . . 72 SER H . 51352 1 311 . 1 . 1 72 72 SER C C 13 174.9585 . . 1 . . . . . 72 SER CO . 51352 1 312 . 1 . 1 72 72 SER CA C 13 56.216 . . 1 . . . . . 72 SER CA . 51352 1 313 . 1 . 1 72 72 SER CB C 13 63.3875 . . 1 . . . . . 72 SER CB . 51352 1 314 . 1 . 1 72 72 SER N N 15 119.68 . . 1 . . . . . 72 SER N . 51352 1 315 . 1 . 1 73 73 GLY H H 1 8.834 . . 1 . . . . . 73 GLY H . 51352 1 316 . 1 . 1 73 73 GLY C C 13 174.7835 . . 1 . . . . . 73 GLY CO . 51352 1 317 . 1 . 1 73 73 GLY CA C 13 47.2055 . . 1 . . . . . 73 GLY CA . 51352 1 318 . 1 . 1 73 73 GLY N N 15 117.422 . . 1 . . . . . 73 GLY N . 51352 1 319 . 1 . 1 74 74 ASP H H 1 8.79 . . 1 . . . . . 74 ASP H . 51352 1 320 . 1 . 1 74 74 ASP C C 13 175.872 . . 1 . . . . . 74 ASP CO . 51352 1 321 . 1 . 1 74 74 ASP CA C 13 54.644 . . 1 . . . . . 74 ASP CA . 51352 1 322 . 1 . 1 74 74 ASP CB C 13 41.159 . . 1 . . . . . 74 ASP CB . 51352 1 323 . 1 . 1 74 74 ASP N N 15 125.569 . . 1 . . . . . 74 ASP N . 51352 1 324 . 1 . 1 75 75 GLU H H 1 7.952 . . 1 . . . . . 75 GLU H . 51352 1 325 . 1 . 1 75 75 GLU C C 13 175.2625 . . 1 . . . . . 75 GLU CO . 51352 1 326 . 1 . 1 75 75 GLU CA C 13 55.8615 . . 1 . . . . . 75 GLU CA . 51352 1 327 . 1 . 1 75 75 GLU CB C 13 31.88 . . 1 . . . . . 75 GLU CB . 51352 1 328 . 1 . 1 75 75 GLU N N 15 120.423 . . 1 . . . . . 75 GLU N . 51352 1 329 . 1 . 1 76 76 THR H H 1 7.876 . . 1 . . . . . 76 THR H . 51352 1 330 . 1 . 1 76 76 THR C C 13 173.188 . . 1 . . . . . 76 THR CO . 51352 1 331 . 1 . 1 76 76 THR CA C 13 62.6575 . . 1 . . . . . 76 THR CA . 51352 1 332 . 1 . 1 76 76 THR CB C 13 69.3205 . . 1 . . . . . 76 THR CB . 51352 1 333 . 1 . 1 76 76 THR N N 15 121.004 . . 1 . . . . . 76 THR N . 51352 1 334 . 1 . 1 77 77 ARG H H 1 8.457 . . 1 . . . . . 77 ARG H . 51352 1 335 . 1 . 1 77 77 ARG CA C 13 54.256 . . 1 . . . . . 77 ARG CA . 51352 1 336 . 1 . 1 77 77 ARG CB C 13 33.911 . . 1 . . . . . 77 ARG CB . 51352 1 337 . 1 . 1 77 77 ARG N N 15 123.274 . . 1 . . . . . 77 ARG N . 51352 1 338 . 1 . 1 78 78 LEU C C 13 176.255 . . 1 . . . . . 78 LEU CO . 51352 1 339 . 1 . 1 78 78 LEU CA C 13 53.48 . . 1 . . . . . 78 LEU CA . 51352 1 340 . 1 . 1 78 78 LEU CB C 13 43.784 . . 1 . . . . . 78 LEU CB . 51352 1 341 . 1 . 1 79 79 GLN H H 1 8.958 . . 1 . . . . . 79 GLN H . 51352 1 342 . 1 . 1 79 79 GLN C C 13 173.1085 . . 1 . . . . . 79 GLN CO . 51352 1 343 . 1 . 1 79 79 GLN CA C 13 54.0965 . . 1 . . . . . 79 GLN CA . 51352 1 344 . 1 . 1 79 79 GLN CB C 13 32.2075 . . 1 . . . . . 79 GLN CB . 51352 1 345 . 1 . 1 79 79 GLN N N 15 127.091 . . 1 . . . . . 79 GLN N . 51352 1 346 . 1 . 1 80 80 LEU H H 1 8.142 . . 1 . . . . . 80 LEU H . 51352 1 347 . 1 . 1 80 80 LEU C C 13 176.736 . . 1 . . . . . 80 LEU CO . 51352 1 348 . 1 . 1 80 80 LEU CA C 13 53.704 . . 1 . . . . . 80 LEU CA . 51352 1 349 . 1 . 1 80 80 LEU CB C 13 43.4875 . . 1 . . . . . 80 LEU CB . 51352 1 350 . 1 . 1 80 80 LEU N N 15 123.317 . . 1 . . . . . 80 LEU N . 51352 1 351 . 1 . 1 81 81 GLU H H 1 9.14 . . 1 . . . . . 81 GLU H . 51352 1 352 . 1 . 1 81 81 GLU C C 13 175.5765 . . 1 . . . . . 81 GLU CO . 51352 1 353 . 1 . 1 81 81 GLU CA C 13 55.0265 . . 1 . . . . . 81 GLU CA . 51352 1 354 . 1 . 1 81 81 GLU CB C 13 33.5535 . . 1 . . . . . 81 GLU CB . 51352 1 355 . 1 . 1 81 81 GLU N N 15 123.192 . . 1 . . . . . 81 GLU N . 51352 1 356 . 1 . 1 82 82 ALA H H 1 8.788 . . 1 . . . . . 82 ALA H . 51352 1 357 . 1 . 1 82 82 ALA C C 13 175.1055 . . 1 . . . . . 82 ALA CO . 51352 1 358 . 1 . 1 82 82 ALA CA C 13 51.7645 . . 1 . . . . . 82 ALA CA . 51352 1 359 . 1 . 1 82 82 ALA CB C 13 16.7615 . . 1 . . . . . 82 ALA CB . 51352 1 360 . 1 . 1 82 82 ALA N N 15 127.798 . . 1 . . . . . 82 ALA N . 51352 1 361 . 1 . 1 83 83 VAL H H 1 7.573 . . 1 . . . . . 83 VAL H . 51352 1 362 . 1 . 1 83 83 VAL C C 13 171.73 . . 1 . . . . . 83 VAL CO . 51352 1 363 . 1 . 1 83 83 VAL CA C 13 60.14 . . 1 . . . . . 83 VAL CA . 51352 1 364 . 1 . 1 83 83 VAL CB C 13 34.9475 . . 1 . . . . . 83 VAL CB . 51352 1 365 . 1 . 1 83 83 VAL N N 15 124.403 . . 1 . . . . . 83 VAL N . 51352 1 366 . 1 . 1 84 84 ASN H H 1 7.932 . . 1 . . . . . 84 ASN H . 51352 1 367 . 1 . 1 84 84 ASN C C 13 178.2015 . . 1 . . . . . 84 ASN CO . 51352 1 368 . 1 . 1 84 84 ASN CA C 13 51.443 . . 1 . . . . . 84 ASN CA . 51352 1 369 . 1 . 1 84 84 ASN CB C 13 38.456 . . 1 . . . . . 84 ASN CB . 51352 1 370 . 1 . 1 84 84 ASN N N 15 119.632 . . 1 . . . . . 84 ASN N . 51352 1 371 . 1 . 1 85 85 ILE H H 1 8.537 . . 1 . . . . . 85 ILE H . 51352 1 372 . 1 . 1 85 85 ILE C C 13 176.799 . . 1 . . . . . 85 ILE CO . 51352 1 373 . 1 . 1 85 85 ILE CA C 13 64.4255 . . 1 . . . . . 85 ILE CA . 51352 1 374 . 1 . 1 85 85 ILE CB C 13 38.0865 . . 1 . . . . . 85 ILE CB . 51352 1 375 . 1 . 1 85 85 ILE N N 15 121.845 . . 1 . . . . . 85 ILE N . 51352 1 376 . 1 . 1 86 86 THR H H 1 7.722 . . 1 . . . . . 86 THR H . 51352 1 377 . 1 . 1 86 86 THR C C 13 174.9065 . . 1 . . . . . 86 THR CO . 51352 1 378 . 1 . 1 86 86 THR CA C 13 63.675 . . 1 . . . . . 86 THR CA . 51352 1 379 . 1 . 1 86 86 THR CB C 13 68.425 . . 1 . . . . . 86 THR CB . 51352 1 380 . 1 . 1 86 86 THR N N 15 109.701 . . 1 . . . . . 86 THR N . 51352 1 381 . 1 . 1 87 87 ASP H H 1 7.662 . . 1 . . . . . 87 ASP H . 51352 1 382 . 1 . 1 87 87 ASP C C 13 176.411 . . 1 . . . . . 87 ASP CO . 51352 1 383 . 1 . 1 87 87 ASP CA C 13 54.496 . . 1 . . . . . 87 ASP CA . 51352 1 384 . 1 . 1 87 87 ASP CB C 13 41.587 . . 1 . . . . . 87 ASP CB . 51352 1 385 . 1 . 1 87 87 ASP N N 15 120.43 . . 1 . . . . . 87 ASP N . 51352 1 386 . 1 . 1 88 88 LEU H H 1 6.519 . . 1 . . . . . 88 LEU H . 51352 1 387 . 1 . 1 88 88 LEU C C 13 177.185 . . 1 . . . . . 88 LEU CO . 51352 1 388 . 1 . 1 88 88 LEU CA C 13 54.4235 . . 1 . . . . . 88 LEU CA . 51352 1 389 . 1 . 1 88 88 LEU CB C 13 42.4515 . . 1 . . . . . 88 LEU CB . 51352 1 390 . 1 . 1 88 88 LEU N N 15 119.958 . . 1 . . . . . 88 LEU N . 51352 1 391 . 1 . 1 89 89 SER H H 1 9.753 . . 1 . . . . . 89 SER H . 51352 1 392 . 1 . 1 89 89 SER C C 13 175.5275 . . 1 . . . . . 89 SER CO . 51352 1 393 . 1 . 1 89 89 SER CA C 13 56.8585 . . 1 . . . . . 89 SER CA . 51352 1 394 . 1 . 1 89 89 SER CB C 13 64.9745 . . 1 . . . . . 89 SER CB . 51352 1 395 . 1 . 1 89 89 SER N N 15 116.139 . . 1 . . . . . 89 SER N . 51352 1 396 . 1 . 1 90 90 GLU H H 1 9.701 . . 1 . . . . . 90 GLU H . 51352 1 397 . 1 . 1 90 90 GLU C C 13 175.62 . . 1 . . . . . 90 GLU CO . 51352 1 398 . 1 . 1 90 90 GLU CA C 13 57.9835 . . 1 . . . . . 90 GLU CA . 51352 1 399 . 1 . 1 90 90 GLU CB C 13 29.1225 . . 1 . . . . . 90 GLU CB . 51352 1 400 . 1 . 1 90 90 GLU N N 15 127.083 . . 1 . . . . . 90 GLU N . 51352 1 401 . 1 . 1 91 91 ASN H H 1 8.1 . . 1 . . . . . 91 ASN H . 51352 1 402 . 1 . 1 91 91 ASN C C 13 174.709 . . 1 . . . . . 91 ASN CO . 51352 1 403 . 1 . 1 91 91 ASN CA C 13 53.2675 . . 1 . . . . . 91 ASN CA . 51352 1 404 . 1 . 1 91 91 ASN CB C 13 39.348 . . 1 . . . . . 91 ASN CB . 51352 1 405 . 1 . 1 91 91 ASN N N 15 116.067 . . 1 . . . . . 91 ASN N . 51352 1 406 . 1 . 1 92 92 ARG H H 1 7.409 . . 1 . . . . . 92 ARG H . 51352 1 407 . 1 . 1 92 92 ARG CA C 13 55.665 . . 1 . . . . . 92 ARG CA . 51352 1 408 . 1 . 1 92 92 ARG CB C 13 31.212 . . 1 . . . . . 92 ARG CB . 51352 1 409 . 1 . 1 92 92 ARG N N 15 120.624 . . 1 . . . . . 92 ARG N . 51352 1 410 . 1 . 1 93 93 LYS C C 13 179.197 . . 1 . . . . . 93 LYS CO . 51352 1 411 . 1 . 1 93 93 LYS CA C 13 59.886 . . 1 . . . . . 93 LYS CA . 51352 1 412 . 1 . 1 93 93 LYS CB C 13 32.076 . . 1 . . . . . 93 LYS CB . 51352 1 413 . 1 . 1 94 94 GLN H H 1 9.072 . . 1 . . . . . 94 GLN H . 51352 1 414 . 1 . 1 94 94 GLN C C 13 176.7285 . . 1 . . . . . 94 GLN CO . 51352 1 415 . 1 . 1 94 94 GLN CA C 13 58.3675 . . 1 . . . . . 94 GLN CA . 51352 1 416 . 1 . 1 94 94 GLN CB C 13 28.012 . . 1 . . . . . 94 GLN CB . 51352 1 417 . 1 . 1 94 94 GLN N N 15 116.954 . . 1 . . . . . 94 GLN N . 51352 1 418 . 1 . 1 95 95 ASP H H 1 7.577 . . 1 . . . . . 95 ASP H . 51352 1 419 . 1 . 1 95 95 ASP C C 13 177.216 . . 1 . . . . . 95 ASP CO . 51352 1 420 . 1 . 1 95 95 ASP CA C 13 55.091 . . 1 . . . . . 95 ASP CA . 51352 1 421 . 1 . 1 95 95 ASP CB C 13 40.447 . . 1 . . . . . 95 ASP CB . 51352 1 422 . 1 . 1 95 95 ASP N N 15 120.139 . . 1 . . . . . 95 ASP N . 51352 1 423 . 1 . 1 97 97 ARG C C 13 177.126 . . 1 . . . . . 97 ARG CO . 51352 1 424 . 1 . 1 97 97 ARG CA C 13 58.1 . . 1 . . . . . 97 ARG CA . 51352 1 425 . 1 . 1 97 97 ARG CB C 13 27.738 . . 1 . . . . . 97 ARG CB . 51352 1 426 . 1 . 1 98 98 PHE H H 1 7.595 . . 1 . . . . . 98 PHE H . 51352 1 427 . 1 . 1 98 98 PHE C C 13 174.9265 . . 1 . . . . . 98 PHE CO . 51352 1 428 . 1 . 1 98 98 PHE CA C 13 57.9985 . . 1 . . . . . 98 PHE CA . 51352 1 429 . 1 . 1 98 98 PHE CB C 13 40.329 . . 1 . . . . . 98 PHE CB . 51352 1 430 . 1 . 1 98 98 PHE N N 15 120.774 . . 1 . . . . . 98 PHE N . 51352 1 431 . 1 . 1 99 99 ALA H H 1 7.765 . . 1 . . . . . 99 ALA H . 51352 1 432 . 1 . 1 99 99 ALA C C 13 177.594 . . 1 . . . . . 99 ALA CO . 51352 1 433 . 1 . 1 99 99 ALA CA C 13 51.85 . . 1 . . . . . 99 ALA CA . 51352 1 434 . 1 . 1 99 99 ALA CB C 13 19.702 . . 1 . . . . . 99 ALA CB . 51352 1 435 . 1 . 1 99 99 ALA N N 15 120.628 . . 1 . . . . . 99 ALA N . 51352 1 436 . 1 . 1 100 100 PHE H H 1 9.566 . . 1 . . . . . 100 PHE H . 51352 1 437 . 1 . 1 100 100 PHE C C 13 173.6155 . . 1 . . . . . 100 PHE CO . 51352 1 438 . 1 . 1 100 100 PHE CA C 13 56.8745 . . 1 . . . . . 100 PHE CA . 51352 1 439 . 1 . 1 100 100 PHE CB C 13 43.287 . . 1 . . . . . 100 PHE CB . 51352 1 440 . 1 . 1 100 100 PHE N N 15 123.226 . . 1 . . . . . 100 PHE N . 51352 1 441 . 1 . 1 101 101 ILE H H 1 10.05 . . 1 . . . . . 101 ILE H . 51352 1 442 . 1 . 1 101 101 ILE C C 13 176.6225 . . 1 . . . . . 101 ILE CO . 51352 1 443 . 1 . 1 101 101 ILE CA C 13 60.9225 . . 1 . . . . . 101 ILE CA . 51352 1 444 . 1 . 1 101 101 ILE CB C 13 39.959 . . 1 . . . . . 101 ILE CB . 51352 1 445 . 1 . 1 101 101 ILE N N 15 121.692 . . 1 . . . . . 101 ILE N . 51352 1 446 . 1 . 1 102 102 ARG H H 1 8.909 . . 1 . . . . . 102 ARG H . 51352 1 447 . 1 . 1 102 102 ARG C C 13 175.37 . . 1 . . . . . 102 ARG CO . 51352 1 448 . 1 . 1 102 102 ARG CA C 13 55.526 . . 1 . . . . . 102 ARG CA . 51352 1 449 . 1 . 1 102 102 ARG CB C 13 31.812 . . 1 . . . . . 102 ARG CB . 51352 1 450 . 1 . 1 102 102 ARG N N 15 129.928 . . 1 . . . . . 102 ARG N . 51352 1 451 . 1 . 1 103 103 SER H H 1 8.478 . . 1 . . . . . 103 SER H . 51352 1 452 . 1 . 1 103 103 SER C C 13 172.439 . . 1 . . . . . 103 SER CO . 51352 1 453 . 1 . 1 103 103 SER CA C 13 57.162 . . 1 . . . . . 103 SER CA . 51352 1 454 . 1 . 1 103 103 SER CB C 13 64.922 . . 1 . . . . . 103 SER CB . 51352 1 455 . 1 . 1 103 103 SER N N 15 121.448 . . 1 . . . . . 103 SER N . 51352 1 456 . 1 . 1 104 104 ASP C C 13 175.788 . . 1 . . . . . 104 ASP CO . 51352 1 457 . 1 . 1 104 104 ASP CA C 13 53.636 . . 1 . . . . . 104 ASP CA . 51352 1 458 . 1 . 1 104 104 ASP CB C 13 43.733 . . 1 . . . . . 104 ASP CB . 51352 1 459 . 1 . 1 105 105 SER H H 1 8.437 . . 1 . . . . . 105 SER H . 51352 1 460 . 1 . 1 105 105 SER C C 13 174.8105 . . 1 . . . . . 105 SER CO . 51352 1 461 . 1 . 1 105 105 SER CA C 13 56.3005 . . 1 . . . . . 105 SER CA . 51352 1 462 . 1 . 1 105 105 SER CB C 13 63.256 . . 1 . . . . . 105 SER CB . 51352 1 463 . 1 . 1 105 105 SER N N 15 116.99 . . 1 . . . . . 105 SER N . 51352 1 464 . 1 . 1 106 106 GLY H H 1 8.889 . . 1 . . . . . 106 GLY H . 51352 1 465 . 1 . 1 106 106 GLY CA C 13 44.828 . . 1 . . . . . 106 GLY CA . 51352 1 466 . 1 . 1 106 106 GLY N N 15 118.618 . . 1 . . . . . 106 GLY N . 51352 1 467 . 1 . 1 107 107 PRO C C 13 176.363 . . 1 . . . . . 107 PRO CO . 51352 1 468 . 1 . 1 107 107 PRO CA C 13 63.678 . . 1 . . . . . 107 PRO CA . 51352 1 469 . 1 . 1 107 107 PRO CB C 13 32.914 . . 1 . . . . . 107 PRO CB . 51352 1 470 . 1 . 1 108 108 THR H H 1 7.443 . . 1 . . . . . 108 THR H . 51352 1 471 . 1 . 1 108 108 THR C C 13 173.5475 . . 1 . . . . . 108 THR CO . 51352 1 472 . 1 . 1 108 108 THR CA C 13 59.843 . . 1 . . . . . 108 THR CA . 51352 1 473 . 1 . 1 108 108 THR CB C 13 72.4995 . . 1 . . . . . 108 THR CB . 51352 1 474 . 1 . 1 108 108 THR N N 15 108.582 . . 1 . . . . . 108 THR N . 51352 1 475 . 1 . 1 109 109 THR H H 1 9.584 . . 1 . . . . . 109 THR H . 51352 1 476 . 1 . 1 109 109 THR C C 13 173.1135 . . 1 . . . . . 109 THR CO . 51352 1 477 . 1 . 1 109 109 THR CA C 13 62.3 . . 1 . . . . . 109 THR CA . 51352 1 478 . 1 . 1 109 109 THR CB C 13 72.5865 . . 1 . . . . . 109 THR CB . 51352 1 479 . 1 . 1 109 109 THR N N 15 119.144 . . 1 . . . . . 109 THR N . 51352 1 480 . 1 . 1 110 110 SER H H 1 8.65 . . 1 . . . . . 110 SER H . 51352 1 481 . 1 . 1 110 110 SER C C 13 170.971 . . 1 . . . . . 110 SER CO . 51352 1 482 . 1 . 1 110 110 SER CA C 13 57.2275 . . 1 . . . . . 110 SER CA . 51352 1 483 . 1 . 1 110 110 SER CB C 13 67.063 . . 1 . . . . . 110 SER CB . 51352 1 484 . 1 . 1 110 110 SER N N 15 120.173 . . 1 . . . . . 110 SER N . 51352 1 485 . 1 . 1 111 111 PHE H H 1 9.652 . . 1 . . . . . 111 PHE H . 51352 1 486 . 1 . 1 111 111 PHE C C 13 173.3095 . . 1 . . . . . 111 PHE CO . 51352 1 487 . 1 . 1 111 111 PHE CA C 13 56.275 . . 1 . . . . . 111 PHE CA . 51352 1 488 . 1 . 1 111 111 PHE CB C 13 42.4475 . . 1 . . . . . 111 PHE CB . 51352 1 489 . 1 . 1 111 111 PHE N N 15 119.196 . . 1 . . . . . 111 PHE N . 51352 1 490 . 1 . 1 112 112 GLU H H 1 8.99 . . 1 . . . . . 112 GLU H . 51352 1 491 . 1 . 1 112 112 GLU C C 13 176.4725 . . 1 . . . . . 112 GLU CO . 51352 1 492 . 1 . 1 112 112 GLU CA C 13 53.3425 . . 1 . . . . . 112 GLU CA . 51352 1 493 . 1 . 1 112 112 GLU CB C 13 31.985 . . 1 . . . . . 112 GLU CB . 51352 1 494 . 1 . 1 112 112 GLU N N 15 126.024 . . 1 . . . . . 112 GLU N . 51352 1 495 . 1 . 1 113 113 SER H H 1 8.76 . . 1 . . . . . 113 SER H . 51352 1 496 . 1 . 1 113 113 SER C C 13 174.8915 . . 1 . . . . . 113 SER CO . 51352 1 497 . 1 . 1 113 113 SER CA C 13 58.4915 . . 1 . . . . . 113 SER CA . 51352 1 498 . 1 . 1 113 113 SER CB C 13 62.424 . . 1 . . . . . 113 SER CB . 51352 1 499 . 1 . 1 113 113 SER N N 15 120.853 . . 1 . . . . . 113 SER N . 51352 1 500 . 1 . 1 114 114 ALA H H 1 8.107 . . 1 . . . . . 114 ALA H . 51352 1 501 . 1 . 1 114 114 ALA C C 13 178.747 . . 1 . . . . . 114 ALA CO . 51352 1 502 . 1 . 1 114 114 ALA CA C 13 53.5845 . . 1 . . . . . 114 ALA CA . 51352 1 503 . 1 . 1 114 114 ALA CB C 13 19.0855 . . 1 . . . . . 114 ALA CB . 51352 1 504 . 1 . 1 114 114 ALA N N 15 128.519 . . 1 . . . . . 114 ALA N . 51352 1 505 . 1 . 1 115 115 ALA H H 1 7.006 . . 1 . . . . . 115 ALA H . 51352 1 506 . 1 . 1 115 115 ALA C C 13 176.758 . . 1 . . . . . 115 ALA CO . 51352 1 507 . 1 . 1 115 115 ALA CA C 13 52.602 . . 1 . . . . . 115 ALA CA . 51352 1 508 . 1 . 1 115 115 ALA CB C 13 19.904 . . 1 . . . . . 115 ALA CB . 51352 1 509 . 1 . 1 115 115 ALA N N 15 116.019 . . 1 . . . . . 115 ALA N . 51352 1 510 . 1 . 1 116 116 CYS H H 1 7.694 . . 1 . . . . . 116 CYS H . 51352 1 511 . 1 . 1 116 116 CYS C C 13 168.884 . . 1 . . . . . 116 CYS CO . 51352 1 512 . 1 . 1 116 116 CYS CA C 13 49.889 . . 1 . . . . . 116 CYS CA . 51352 1 513 . 1 . 1 116 116 CYS CB C 13 46.189 . . 1 . . . . . 116 CYS CB . 51352 1 514 . 1 . 1 116 116 CYS N N 15 118.021 . . 1 . . . . . 116 CYS N . 51352 1 515 . 1 . 1 117 117 PRO C C 13 178.738 . . 1 . . . . . 117 PRO CO . 51352 1 516 . 1 . 1 117 117 PRO CA C 13 64.181 . . 1 . . . . . 117 PRO CA . 51352 1 517 . 1 . 1 117 117 PRO CB C 13 31.355 . . 1 . . . . . 117 PRO CB . 51352 1 518 . 1 . 1 118 118 GLY H H 1 10.11 . . 1 . . . . . 118 GLY H . 51352 1 519 . 1 . 1 118 118 GLY C C 13 173.069 . . 1 . . . . . 118 GLY CO . 51352 1 520 . 1 . 1 118 118 GLY CA C 13 44.5805 . . 1 . . . . . 118 GLY CA . 51352 1 521 . 1 . 1 118 118 GLY N N 15 112.99 . . 1 . . . . . 118 GLY N . 51352 1 522 . 1 . 1 119 119 TRP H H 1 8.043 . . 1 . . . . . 119 TRP H . 51352 1 523 . 1 . 1 119 119 TRP C C 13 174.626 . . 1 . . . . . 119 TRP CO . 51352 1 524 . 1 . 1 119 119 TRP CA C 13 56.566 . . 1 . . . . . 119 TRP CA . 51352 1 525 . 1 . 1 119 119 TRP CB C 13 28.3805 . . 1 . . . . . 119 TRP CB . 51352 1 526 . 1 . 1 119 119 TRP N N 15 119.752 . . 1 . . . . . 119 TRP N . 51352 1 527 . 1 . 1 120 120 PHE H H 1 9.288 . . 1 . . . . . 120 PHE H . 51352 1 528 . 1 . 1 120 120 PHE C C 13 176.9155 . . 1 . . . . . 120 PHE CO . 51352 1 529 . 1 . 1 120 120 PHE CA C 13 56.37 . . 1 . . . . . 120 PHE CA . 51352 1 530 . 1 . 1 120 120 PHE CB C 13 41.9335 . . 1 . . . . . 120 PHE CB . 51352 1 531 . 1 . 1 120 120 PHE N N 15 121.523 . . 1 . . . . . 120 PHE N . 51352 1 532 . 1 . 1 121 121 LEU H H 1 8.824 . . 1 . . . . . 121 LEU H . 51352 1 533 . 1 . 1 121 121 LEU C C 13 176.54 . . 1 . . . . . 121 LEU CO . 51352 1 534 . 1 . 1 121 121 LEU CA C 13 56.66 . . 1 . . . . . 121 LEU CA . 51352 1 535 . 1 . 1 121 121 LEU CB C 13 44.3125 . . 1 . . . . . 121 LEU CB . 51352 1 536 . 1 . 1 121 121 LEU N N 15 124.311 . . 1 . . . . . 121 LEU N . 51352 1 537 . 1 . 1 122 122 ALA H H 1 8.774 . . 1 . . . . . 122 ALA H . 51352 1 538 . 1 . 1 122 122 ALA C C 13 175.7285 . . 1 . . . . . 122 ALA CO . 51352 1 539 . 1 . 1 122 122 ALA CA C 13 51.0715 . . 1 . . . . . 122 ALA CA . 51352 1 540 . 1 . 1 122 122 ALA CB C 13 25.6595 . . 1 . . . . . 122 ALA CB . 51352 1 541 . 1 . 1 122 122 ALA N N 15 126.594 . . 1 . . . . . 122 ALA N . 51352 1 542 . 1 . 1 123 123 THR H H 1 9.246 . . 1 . . . . . 123 THR H . 51352 1 543 . 1 . 1 123 123 THR C C 13 174.1795 . . 1 . . . . . 123 THR CO . 51352 1 544 . 1 . 1 123 123 THR CA C 13 57.9575 . . 1 . . . . . 123 THR CA . 51352 1 545 . 1 . 1 123 123 THR CB C 13 70.5795 . . 1 . . . . . 123 THR CB . 51352 1 546 . 1 . 1 123 123 THR N N 15 109.778 . . 1 . . . . . 123 THR N . 51352 1 547 . 1 . 1 124 124 ALA H H 1 9.319 . . 1 . . . . . 124 ALA H . 51352 1 548 . 1 . 1 124 124 ALA C C 13 177.7905 . . 1 . . . . . 124 ALA CO . 51352 1 549 . 1 . 1 124 124 ALA CA C 13 50.5455 . . 1 . . . . . 124 ALA CA . 51352 1 550 . 1 . 1 124 124 ALA CB C 13 19.677 . . 1 . . . . . 124 ALA CB . 51352 1 551 . 1 . 1 124 124 ALA N N 15 122.627 . . 1 . . . . . 124 ALA N . 51352 1 552 . 1 . 1 125 125 MET H H 1 8.458 . . 1 . . . . . 125 MET H . 51352 1 553 . 1 . 1 125 125 MET C C 13 178.861 . . 1 . . . . . 125 MET CO . 51352 1 554 . 1 . 1 125 125 MET CA C 13 57.177 . . 1 . . . . . 125 MET CA . 51352 1 555 . 1 . 1 125 125 MET CB C 13 31.696 . . 1 . . . . . 125 MET CB . 51352 1 556 . 1 . 1 125 125 MET N N 15 117.224 . . 1 . . . . . 125 MET N . 51352 1 557 . 1 . 1 126 126 GLU C C 13 175.506 . . 1 . . . . . 126 GLU CO . 51352 1 558 . 1 . 1 126 126 GLU CA C 13 56.087 . . 1 . . . . . 126 GLU CA . 51352 1 559 . 1 . 1 126 126 GLU CB C 13 30.48 . . 1 . . . . . 126 GLU CB . 51352 1 560 . 1 . 1 127 127 ALA H H 1 8.748 . . 1 . . . . . 127 ALA H . 51352 1 561 . 1 . 1 127 127 ALA C C 13 176.509 . . 1 . . . . . 127 ALA CO . 51352 1 562 . 1 . 1 127 127 ALA CA C 13 53.1285 . . 1 . . . . . 127 ALA CA . 51352 1 563 . 1 . 1 127 127 ALA CB C 13 20.3935 . . 1 . . . . . 127 ALA CB . 51352 1 564 . 1 . 1 127 127 ALA N N 15 123.347 . . 1 . . . . . 127 ALA N . 51352 1 565 . 1 . 1 128 128 ASP H H 1 8.591 . . 1 . . . . . 128 ASP H . 51352 1 566 . 1 . 1 128 128 ASP C C 13 173.9345 . . 1 . . . . . 128 ASP CO . 51352 1 567 . 1 . 1 128 128 ASP CA C 13 56.3395 . . 1 . . . . . 128 ASP CA . 51352 1 568 . 1 . 1 128 128 ASP CB C 13 38.7155 . . 1 . . . . . 128 ASP CB . 51352 1 569 . 1 . 1 128 128 ASP N N 15 114.633 . . 1 . . . . . 128 ASP N . 51352 1 570 . 1 . 1 129 129 GLN H H 1 8.451 . . 1 . . . . . 129 GLN H . 51352 1 571 . 1 . 1 129 129 GLN C C 13 173.456 . . 1 . . . . . 129 GLN CO . 51352 1 572 . 1 . 1 129 129 GLN CA C 13 51.958 . . 1 . . . . . 129 GLN CA . 51352 1 573 . 1 . 1 129 129 GLN CB C 13 28.356 . . 1 . . . . . 129 GLN CB . 51352 1 574 . 1 . 1 129 129 GLN N N 15 116.579 . . 1 . . . . . 129 GLN N . 51352 1 575 . 1 . 1 130 130 PRO C C 13 178.475 . . 1 . . . . . 130 PRO CO . 51352 1 576 . 1 . 1 130 130 PRO CA C 13 63.045 . . 1 . . . . . 130 PRO CA . 51352 1 577 . 1 . 1 130 130 PRO CB C 13 31.976 . . 1 . . . . . 130 PRO CB . 51352 1 578 . 1 . 1 131 131 VAL H H 1 8.115 . . 1 . . . . . 131 VAL H . 51352 1 579 . 1 . 1 131 131 VAL C C 13 175.5945 . . 1 . . . . . 131 VAL CO . 51352 1 580 . 1 . 1 131 131 VAL CA C 13 64.0655 . . 1 . . . . . 131 VAL CA . 51352 1 581 . 1 . 1 131 131 VAL CB C 13 31.3865 . . 1 . . . . . 131 VAL CB . 51352 1 582 . 1 . 1 131 131 VAL N N 15 127.215 . . 1 . . . . . 131 VAL N . 51352 1 583 . 1 . 1 132 132 SER H H 1 9.151 . . 1 . . . . . 132 SER H . 51352 1 584 . 1 . 1 132 132 SER C C 13 172.6225 . . 1 . . . . . 132 SER CO . 51352 1 585 . 1 . 1 132 132 SER CA C 13 56.6775 . . 1 . . . . . 132 SER CA . 51352 1 586 . 1 . 1 132 132 SER CB C 13 65.7465 . . 1 . . . . . 132 SER CB . 51352 1 587 . 1 . 1 132 132 SER N N 15 123.268 . . 1 . . . . . 132 SER N . 51352 1 588 . 1 . 1 133 133 LEU H H 1 8.279 . . 1 . . . . . 133 LEU H . 51352 1 589 . 1 . 1 133 133 LEU C C 13 177.1805 . . 1 . . . . . 133 LEU CO . 51352 1 590 . 1 . 1 133 133 LEU CA C 13 53.2385 . . 1 . . . . . 133 LEU CA . 51352 1 591 . 1 . 1 133 133 LEU CB C 13 48.044 . . 1 . . . . . 133 LEU CB . 51352 1 592 . 1 . 1 133 133 LEU N N 15 117.061 . . 1 . . . . . 133 LEU N . 51352 1 593 . 1 . 1 134 134 THR H H 1 9.343 . . 1 . . . . . 134 THR H . 51352 1 594 . 1 . 1 134 134 THR C C 13 171.287 . . 1 . . . . . 134 THR CO . 51352 1 595 . 1 . 1 134 134 THR CA C 13 60.297 . . 1 . . . . . 134 THR CA . 51352 1 596 . 1 . 1 134 134 THR CB C 13 69.967 . . 1 . . . . . 134 THR CB . 51352 1 597 . 1 . 1 134 134 THR N N 15 113.888 . . 1 . . . . . 134 THR N . 51352 1 598 . 1 . 1 135 135 ASN H H 1 7.281 . . 1 . . . . . 135 ASN H . 51352 1 599 . 1 . 1 135 135 ASN C C 13 175.159 . . 1 . . . . . 135 ASN CO . 51352 1 600 . 1 . 1 135 135 ASN CA C 13 51.022 . . 1 . . . . . 135 ASN CA . 51352 1 601 . 1 . 1 135 135 ASN CB C 13 35.4325 . . 1 . . . . . 135 ASN CB . 51352 1 602 . 1 . 1 135 135 ASN N N 15 126.694 . . 1 . . . . . 135 ASN N . 51352 1 603 . 1 . 1 136 136 MET H H 1 8.087 . . 1 . . . . . 136 MET H . 51352 1 604 . 1 . 1 136 136 MET C C 13 174.209 . . 1 . . . . . 136 MET CO . 51352 1 605 . 1 . 1 136 136 MET CA C 13 52.81 . . 1 . . . . . 136 MET CA . 51352 1 606 . 1 . 1 136 136 MET CB C 13 32.938 . . 1 . . . . . 136 MET CB . 51352 1 607 . 1 . 1 136 136 MET N N 15 119.231 . . 1 . . . . . 136 MET N . 51352 1 608 . 1 . 1 137 137 PRO C C 13 176.975 . . 1 . . . . . 137 PRO CO . 51352 1 609 . 1 . 1 137 137 PRO CA C 13 64.421 . . 1 . . . . . 137 PRO CA . 51352 1 610 . 1 . 1 137 137 PRO CB C 13 31.755 . . 1 . . . . . 137 PRO CB . 51352 1 611 . 1 . 1 138 138 ASP H H 1 8.378 . . 1 . . . . . 138 ASP H . 51352 1 612 . 1 . 1 138 138 ASP C C 13 176.2835 . . 1 . . . . . 138 ASP CO . 51352 1 613 . 1 . 1 138 138 ASP CA C 13 54.7195 . . 1 . . . . . 138 ASP CA . 51352 1 614 . 1 . 1 138 138 ASP CB C 13 40.8775 . . 1 . . . . . 138 ASP CB . 51352 1 615 . 1 . 1 138 138 ASP N N 15 117.521 . . 1 . . . . . 138 ASP N . 51352 1 616 . 1 . 1 139 139 GLU H H 1 7.449 . . 1 . . . . . 139 GLU H . 51352 1 617 . 1 . 1 139 139 GLU C C 13 176.9715 . . 1 . . . . . 139 GLU CO . 51352 1 618 . 1 . 1 139 139 GLU CA C 13 57.064 . . 1 . . . . . 139 GLU CA . 51352 1 619 . 1 . 1 139 139 GLU CB C 13 30.3805 . . 1 . . . . . 139 GLU CB . 51352 1 620 . 1 . 1 139 139 GLU N N 15 118.55 . . 1 . . . . . 139 GLU N . 51352 1 621 . 1 . 1 140 140 GLY H H 1 8.096 . . 1 . . . . . 140 GLY H . 51352 1 622 . 1 . 1 140 140 GLY C C 13 174.216 . . 1 . . . . . 140 GLY CO . 51352 1 623 . 1 . 1 140 140 GLY CA C 13 45.746 . . 1 . . . . . 140 GLY CA . 51352 1 624 . 1 . 1 140 140 GLY N N 15 106.8 . . 1 . . . . . 140 GLY N . 51352 1 625 . 1 . 1 141 141 VAL H H 1 7.63 . . 1 . . . . . 141 VAL H . 51352 1 626 . 1 . 1 141 141 VAL C C 13 175.48 . . 1 . . . . . 141 VAL CO . 51352 1 627 . 1 . 1 141 141 VAL CA C 13 63.042 . . 1 . . . . . 141 VAL CA . 51352 1 628 . 1 . 1 141 141 VAL CB C 13 32.5375 . . 1 . . . . . 141 VAL CB . 51352 1 629 . 1 . 1 141 141 VAL N N 15 116.031 . . 1 . . . . . 141 VAL N . 51352 1 630 . 1 . 1 142 142 MET H H 1 7.898 . . 1 . . . . . 142 MET H . 51352 1 631 . 1 . 1 142 142 MET C C 13 175.008 . . 1 . . . . . 142 MET CO . 51352 1 632 . 1 . 1 142 142 MET CA C 13 53.7425 . . 1 . . . . . 142 MET CA . 51352 1 633 . 1 . 1 142 142 MET CB C 13 35.881 . . 1 . . . . . 142 MET CB . 51352 1 634 . 1 . 1 142 142 MET N N 15 117.459 . . 1 . . . . . 142 MET N . 51352 1 635 . 1 . 1 143 143 VAL H H 1 9.614 . . 1 . . . . . 143 VAL H . 51352 1 636 . 1 . 1 143 143 VAL C C 13 176.106 . . 1 . . . . . 143 VAL CO . 51352 1 637 . 1 . 1 143 143 VAL CA C 13 62.6935 . . 1 . . . . . 143 VAL CA . 51352 1 638 . 1 . 1 143 143 VAL CB C 13 30.9975 . . 1 . . . . . 143 VAL CB . 51352 1 639 . 1 . 1 143 143 VAL N N 15 125.014 . . 1 . . . . . 143 VAL N . 51352 1 640 . 1 . 1 144 144 THR H H 1 8.274 . . 1 . . . . . 144 THR H . 51352 1 641 . 1 . 1 144 144 THR C C 13 174.201 . . 1 . . . . . 144 THR CO . 51352 1 642 . 1 . 1 144 144 THR CA C 13 60.2485 . . 1 . . . . . 144 THR CA . 51352 1 643 . 1 . 1 144 144 THR CB C 13 69.623 . . 1 . . . . . 144 THR CB . 51352 1 644 . 1 . 1 144 144 THR N N 15 111.423 . . 1 . . . . . 144 THR N . 51352 1 645 . 1 . 1 145 145 LYS H H 1 6.591 . . 1 . . . . . 145 LYS H . 51352 1 646 . 1 . 1 145 145 LYS C C 13 173.22 . . 1 . . . . . 145 LYS CO . 51352 1 647 . 1 . 1 145 145 LYS CA C 13 55.506 . . 1 . . . . . 145 LYS CA . 51352 1 648 . 1 . 1 145 145 LYS CB C 13 35.479 . . 1 . . . . . 145 LYS CB . 51352 1 649 . 1 . 1 145 145 LYS N N 15 122.743 . . 1 . . . . . 145 LYS N . 51352 1 650 . 1 . 1 146 146 PHE H H 1 8.799 . . 1 . . . . . 146 PHE H . 51352 1 651 . 1 . 1 146 146 PHE C C 13 175.258 . . 1 . . . . . 146 PHE CO . 51352 1 652 . 1 . 1 146 146 PHE CA C 13 56.2845 . . 1 . . . . . 146 PHE CA . 51352 1 653 . 1 . 1 146 146 PHE CB C 13 42.273 . . 1 . . . . . 146 PHE CB . 51352 1 654 . 1 . 1 146 146 PHE N N 15 117.675 . . 1 . . . . . 146 PHE N . 51352 1 655 . 1 . 1 147 147 TYR H H 1 9.373 . . 1 . . . . . 147 TYR H . 51352 1 656 . 1 . 1 147 147 TYR C C 13 174.2035 . . 1 . . . . . 147 TYR CO . 51352 1 657 . 1 . 1 147 147 TYR CA C 13 58.255 . . 1 . . . . . 147 TYR CA . 51352 1 658 . 1 . 1 147 147 TYR CB C 13 37.8025 . . 1 . . . . . 147 TYR CB . 51352 1 659 . 1 . 1 147 147 TYR N N 15 121.448 . . 1 . . . . . 147 TYR N . 51352 1 660 . 1 . 1 148 148 PHE H H 1 8.616 . . 1 . . . . . 148 PHE H . 51352 1 661 . 1 . 1 148 148 PHE C C 13 174.5995 . . 1 . . . . . 148 PHE CO . 51352 1 662 . 1 . 1 148 148 PHE CA C 13 55.8525 . . 1 . . . . . 148 PHE CA . 51352 1 663 . 1 . 1 148 148 PHE CB C 13 42.198 . . 1 . . . . . 148 PHE CB . 51352 1 664 . 1 . 1 148 148 PHE N N 15 126.88 . . 1 . . . . . 148 PHE N . 51352 1 665 . 1 . 1 149 149 GLN H H 1 8.663 . . 1 . . . . . 149 GLN H . 51352 1 666 . 1 . 1 149 149 GLN C C 13 173.758 . . 1 . . . . . 149 GLN CO . 51352 1 667 . 1 . 1 149 149 GLN CA C 13 54.3805 . . 1 . . . . . 149 GLN CA . 51352 1 668 . 1 . 1 149 149 GLN CB C 13 32.9495 . . 1 . . . . . 149 GLN CB . 51352 1 669 . 1 . 1 149 149 GLN N N 15 125.025 . . 1 . . . . . 149 GLN N . 51352 1 670 . 1 . 1 150 150 GLU H H 1 9.108 . . 1 . . . . . 150 GLU H . 51352 1 671 . 1 . 1 150 150 GLU C C 13 176.138 . . 1 . . . . . 150 GLU CO . 51352 1 672 . 1 . 1 150 150 GLU CA C 13 58.1345 . . 1 . . . . . 150 GLU CA . 51352 1 673 . 1 . 1 150 150 GLU CB C 13 29.2255 . . 1 . . . . . 150 GLU CB . 51352 1 674 . 1 . 1 150 150 GLU N N 15 128.51 . . 1 . . . . . 150 GLU N . 51352 1 675 . 1 . 1 151 151 ASP H H 1 8.41 . . 1 . . . . . 151 ASP H . 51352 1 676 . 1 . 1 151 151 ASP C C 13 174.4195 . . 1 . . . . . 151 ASP CO . 51352 1 677 . 1 . 1 151 151 ASP CA C 13 54.0765 . . 1 . . . . . 151 ASP CA . 51352 1 678 . 1 . 1 151 151 ASP CB C 13 42.432 . . 1 . . . . . 151 ASP CB . 51352 1 679 . 1 . 1 151 151 ASP N N 15 125.622 . . 1 . . . . . 151 ASP N . 51352 1 680 . 1 . 1 152 152 GLU H H 1 7.665 . . 1 . . . . . 152 GLU H . 51352 1 681 . 1 . 1 152 152 GLU C C 13 180.694 . . 1 . . . . . 152 GLU CO . 51352 1 682 . 1 . 1 152 152 GLU CA C 13 57.791 . . 1 . . . . . 152 GLU CA . 51352 1 683 . 1 . 1 152 152 GLU CB C 13 31.58 . . 1 . . . . . 152 GLU CB . 51352 1 684 . 1 . 1 152 152 GLU N N 15 126.836 . . 1 . . . . . 152 GLU N . 51352 1 stop_ save_