data_51950 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51950 _Entry.Title ; 1H, 13C, 15N chemical shifts of human IL-1b (V47A) at pH 7.4 at 296 K and 309 K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-05-03 _Entry.Accession_date 2023-05-03 _Entry.Last_release_date 2023-05-03 _Entry.Original_release_date 2023-05-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Ulrich Hommel . . . . 51950 2 Jacob Brady . . . . 51950 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 51950 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 264 51950 '15N chemical shifts' 266 51950 '1H chemical shifts' 266 51950 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 . . 2023-10-05 2023-05-03 update BMRB 'update entry citation' 51950 1 . . 2023-09-07 2023-05-03 original author 'original release' 51950 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51859 '1H, 13C, 15N chemical shifts of human IL-1b at pH 7.4 and 296 K' 51950 BMRB 51919 '1H, 13C, 15N chemical shifts of human IL-1b at pH 7.4 and 309 K' 51950 BMRB 51938 '1H, 13C, 15N chemical shifts of human IL-1b at pH 7.4 and 296 K in the presence of antagonist S-2' 51950 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51950 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37679328 _Citation.DOI 10.1038/s41467-023-41190-0 _Citation.Full_citation . _Citation.Title ; Discovery of a selective and biologically active low-molecular weight antagonist of human interleukin-1b ; _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 . _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 5497 _Citation.Page_last 5497 _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 Ulrich Hommel . . . . 51950 1 2 Konstanze Hurth . . . . 51950 1 3 Jean-Michel Rondeau . . . . 51950 1 4 Anna Vulpetti . . . . 51950 1 5 Daniela Ostermeier . . . . 51950 1 6 Andreas Boettcher . . . . 51950 1 7 Jacob Brady . . . . 51950 1 8 Michael Hediger . . . . 51950 1 9 Sylvie Lehmann . . . . 51950 1 10 Elke Koch . . . . 51950 1 11 Anke Blechschmidt . . . . 51950 1 12 Rina Yamamoto . . . . 51950 1 13 Valentina Tundo-Dottorello . . . . 51950 1 14 Sandra Haenni-Holzinger . . . . 51950 1 15 Christian Kaiser . . . . 51950 1 16 Philipp Lehr . . . . 51950 1 17 Andreas Lingel . . . . 51950 1 18 Lucca Mureddu . . . . 51950 1 19 Christian Schleberger . . . . 51950 1 20 Jutta Blank . . . . 51950 1 21 Paul Ramage . . . . 51950 1 22 Felix Freuler . . . . 51950 1 23 Joerg Eder . . . . 51950 1 24 Frederic Bornancin . . . . 51950 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51950 _Assembly.ID 1 _Assembly.Name 'human interleukin-1beta' _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 yes _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 'human interleukin-1beta' 1 $entity_1 . . yes native no no . . . 51950 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51950 _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 ; APVRSLNCTLRDSQQKSLVM SGPYELKALHLQGQDMEQQV VFSMSFAQGEESNDKIPVAL GLKEKNLYLSCVLKDDKPTL QLESVDPKNYPKKKMEKRFV FNKIEINNKLEFESAQFPNW YISTSQAENMPVFLGGTKGG QDITDFTMQFVSS ; _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 153 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation V47A _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 . ALA . 51950 1 2 . PRO . 51950 1 3 . VAL . 51950 1 4 . ARG . 51950 1 5 . SER . 51950 1 6 . LEU . 51950 1 7 . ASN . 51950 1 8 . CYS . 51950 1 9 . THR . 51950 1 10 . LEU . 51950 1 11 . ARG . 51950 1 12 . ASP . 51950 1 13 . SER . 51950 1 14 . GLN . 51950 1 15 . GLN . 51950 1 16 . LYS . 51950 1 17 . SER . 51950 1 18 . LEU . 51950 1 19 . VAL . 51950 1 20 . MET . 51950 1 21 . SER . 51950 1 22 . GLY . 51950 1 23 . PRO . 51950 1 24 . TYR . 51950 1 25 . GLU . 51950 1 26 . LEU . 51950 1 27 . LYS . 51950 1 28 . ALA . 51950 1 29 . LEU . 51950 1 30 . HIS . 51950 1 31 . LEU . 51950 1 32 . GLN . 51950 1 33 . GLY . 51950 1 34 . GLN . 51950 1 35 . ASP . 51950 1 36 . MET . 51950 1 37 . GLU . 51950 1 38 . GLN . 51950 1 39 . GLN . 51950 1 40 . VAL . 51950 1 41 . VAL . 51950 1 42 . PHE . 51950 1 43 . SER . 51950 1 44 . MET . 51950 1 45 . SER . 51950 1 46 . PHE . 51950 1 47 . ALA . 51950 1 48 . GLN . 51950 1 49 . GLY . 51950 1 50 . GLU . 51950 1 51 . GLU . 51950 1 52 . SER . 51950 1 53 . ASN . 51950 1 54 . ASP . 51950 1 55 . LYS . 51950 1 56 . ILE . 51950 1 57 . PRO . 51950 1 58 . VAL . 51950 1 59 . ALA . 51950 1 60 . LEU . 51950 1 61 . GLY . 51950 1 62 . LEU . 51950 1 63 . LYS . 51950 1 64 . GLU . 51950 1 65 . LYS . 51950 1 66 . ASN . 51950 1 67 . LEU . 51950 1 68 . TYR . 51950 1 69 . LEU . 51950 1 70 . SER . 51950 1 71 . CYS . 51950 1 72 . VAL . 51950 1 73 . LEU . 51950 1 74 . LYS . 51950 1 75 . ASP . 51950 1 76 . ASP . 51950 1 77 . LYS . 51950 1 78 . PRO . 51950 1 79 . THR . 51950 1 80 . LEU . 51950 1 81 . GLN . 51950 1 82 . LEU . 51950 1 83 . GLU . 51950 1 84 . SER . 51950 1 85 . VAL . 51950 1 86 . ASP . 51950 1 87 . PRO . 51950 1 88 . LYS . 51950 1 89 . ASN . 51950 1 90 . TYR . 51950 1 91 . PRO . 51950 1 92 . LYS . 51950 1 93 . LYS . 51950 1 94 . LYS . 51950 1 95 . MET . 51950 1 96 . GLU . 51950 1 97 . LYS . 51950 1 98 . ARG . 51950 1 99 . PHE . 51950 1 100 . VAL . 51950 1 101 . PHE . 51950 1 102 . ASN . 51950 1 103 . LYS . 51950 1 104 . ILE . 51950 1 105 . GLU . 51950 1 106 . ILE . 51950 1 107 . ASN . 51950 1 108 . ASN . 51950 1 109 . LYS . 51950 1 110 . LEU . 51950 1 111 . GLU . 51950 1 112 . PHE . 51950 1 113 . GLU . 51950 1 114 . SER . 51950 1 115 . ALA . 51950 1 116 . GLN . 51950 1 117 . PHE . 51950 1 118 . PRO . 51950 1 119 . ASN . 51950 1 120 . TRP . 51950 1 121 . TYR . 51950 1 122 . ILE . 51950 1 123 . SER . 51950 1 124 . THR . 51950 1 125 . SER . 51950 1 126 . GLN . 51950 1 127 . ALA . 51950 1 128 . GLU . 51950 1 129 . ASN . 51950 1 130 . MET . 51950 1 131 . PRO . 51950 1 132 . VAL . 51950 1 133 . PHE . 51950 1 134 . LEU . 51950 1 135 . GLY . 51950 1 136 . GLY . 51950 1 137 . THR . 51950 1 138 . LYS . 51950 1 139 . GLY . 51950 1 140 . GLY . 51950 1 141 . GLN . 51950 1 142 . ASP . 51950 1 143 . ILE . 51950 1 144 . THR . 51950 1 145 . ASP . 51950 1 146 . PHE . 51950 1 147 . THR . 51950 1 148 . MET . 51950 1 149 . GLN . 51950 1 150 . PHE . 51950 1 151 . VAL . 51950 1 152 . SER . 51950 1 153 . SER . 51950 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 . ALA 1 1 51950 1 . PRO 2 2 51950 1 . VAL 3 3 51950 1 . ARG 4 4 51950 1 . SER 5 5 51950 1 . LEU 6 6 51950 1 . ASN 7 7 51950 1 . CYS 8 8 51950 1 . THR 9 9 51950 1 . LEU 10 10 51950 1 . ARG 11 11 51950 1 . ASP 12 12 51950 1 . SER 13 13 51950 1 . GLN 14 14 51950 1 . GLN 15 15 51950 1 . LYS 16 16 51950 1 . SER 17 17 51950 1 . LEU 18 18 51950 1 . VAL 19 19 51950 1 . MET 20 20 51950 1 . SER 21 21 51950 1 . GLY 22 22 51950 1 . PRO 23 23 51950 1 . TYR 24 24 51950 1 . GLU 25 25 51950 1 . LEU 26 26 51950 1 . LYS 27 27 51950 1 . ALA 28 28 51950 1 . LEU 29 29 51950 1 . HIS 30 30 51950 1 . LEU 31 31 51950 1 . GLN 32 32 51950 1 . GLY 33 33 51950 1 . GLN 34 34 51950 1 . ASP 35 35 51950 1 . MET 36 36 51950 1 . GLU 37 37 51950 1 . GLN 38 38 51950 1 . GLN 39 39 51950 1 . VAL 40 40 51950 1 . VAL 41 41 51950 1 . PHE 42 42 51950 1 . SER 43 43 51950 1 . MET 44 44 51950 1 . SER 45 45 51950 1 . PHE 46 46 51950 1 . ALA 47 47 51950 1 . GLN 48 48 51950 1 . GLY 49 49 51950 1 . GLU 50 50 51950 1 . GLU 51 51 51950 1 . SER 52 52 51950 1 . ASN 53 53 51950 1 . ASP 54 54 51950 1 . LYS 55 55 51950 1 . ILE 56 56 51950 1 . PRO 57 57 51950 1 . VAL 58 58 51950 1 . ALA 59 59 51950 1 . LEU 60 60 51950 1 . GLY 61 61 51950 1 . LEU 62 62 51950 1 . LYS 63 63 51950 1 . GLU 64 64 51950 1 . LYS 65 65 51950 1 . ASN 66 66 51950 1 . LEU 67 67 51950 1 . TYR 68 68 51950 1 . LEU 69 69 51950 1 . SER 70 70 51950 1 . CYS 71 71 51950 1 . VAL 72 72 51950 1 . LEU 73 73 51950 1 . LYS 74 74 51950 1 . ASP 75 75 51950 1 . ASP 76 76 51950 1 . LYS 77 77 51950 1 . PRO 78 78 51950 1 . THR 79 79 51950 1 . LEU 80 80 51950 1 . GLN 81 81 51950 1 . LEU 82 82 51950 1 . GLU 83 83 51950 1 . SER 84 84 51950 1 . VAL 85 85 51950 1 . ASP 86 86 51950 1 . PRO 87 87 51950 1 . LYS 88 88 51950 1 . ASN 89 89 51950 1 . TYR 90 90 51950 1 . PRO 91 91 51950 1 . LYS 92 92 51950 1 . LYS 93 93 51950 1 . LYS 94 94 51950 1 . MET 95 95 51950 1 . GLU 96 96 51950 1 . LYS 97 97 51950 1 . ARG 98 98 51950 1 . PHE 99 99 51950 1 . VAL 100 100 51950 1 . PHE 101 101 51950 1 . ASN 102 102 51950 1 . LYS 103 103 51950 1 . ILE 104 104 51950 1 . GLU 105 105 51950 1 . ILE 106 106 51950 1 . ASN 107 107 51950 1 . ASN 108 108 51950 1 . LYS 109 109 51950 1 . LEU 110 110 51950 1 . GLU 111 111 51950 1 . PHE 112 112 51950 1 . GLU 113 113 51950 1 . SER 114 114 51950 1 . ALA 115 115 51950 1 . GLN 116 116 51950 1 . PHE 117 117 51950 1 . PRO 118 118 51950 1 . ASN 119 119 51950 1 . TRP 120 120 51950 1 . TYR 121 121 51950 1 . ILE 122 122 51950 1 . SER 123 123 51950 1 . THR 124 124 51950 1 . SER 125 125 51950 1 . GLN 126 126 51950 1 . ALA 127 127 51950 1 . GLU 128 128 51950 1 . ASN 129 129 51950 1 . MET 130 130 51950 1 . PRO 131 131 51950 1 . VAL 132 132 51950 1 . PHE 133 133 51950 1 . LEU 134 134 51950 1 . GLY 135 135 51950 1 . GLY 136 136 51950 1 . THR 137 137 51950 1 . LYS 138 138 51950 1 . GLY 139 139 51950 1 . GLY 140 140 51950 1 . GLN 141 141 51950 1 . ASP 142 142 51950 1 . ILE 143 143 51950 1 . THR 144 144 51950 1 . ASP 145 145 51950 1 . PHE 146 146 51950 1 . THR 147 147 51950 1 . MET 148 148 51950 1 . GLN 149 149 51950 1 . PHE 150 150 51950 1 . VAL 151 151 51950 1 . SER 152 152 51950 1 . SER 153 153 51950 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 51950 _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 . . . . . . . . . . . . . 51950 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 51950 _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 . . pET17b . . . 51950 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51950 _Sample.ID 1 _Sample.Name 'human IL-1b V47A' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'human interleukin-1beta' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.75 0.5 1.0 mM . . . . 51950 1 2 NaCl 'natural abundance' . . . . . . 140 . . mM . . . . 51950 1 3 KCl 'natural abundance' . . . . . . 3 . . mM . . . . 51950 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 51950 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'PBS pH 7.4 (296 K)' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 143 . mM 51950 1 pH 7.4 . pH 51950 1 temperature 296 . K 51950 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 51950 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'PBS pH 7.4 (309K)' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 143 . mM 51950 2 pH 7.4 . pH 51950 2 temperature 309 . K 51950 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51950 _Software.ID 1 _Software.Type . _Software.Name 'TOPSPIN and CCPNMR3.1' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51950 1 'data analysis' . 51950 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51950 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51950 _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 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51950 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51950 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51950 1 4 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51950 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 51950 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51950 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 51950 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name IL1b_V47A_296K _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 '3D HNCA' . . . 51950 1 2 '2D 1H-15N HSQC' . . . 51950 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 . . 51950 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 4 4 ARG H H 1 8.72 . . . . . . . . 4 ARG H . 51950 1 2 . 1 . 1 4 4 ARG CA C 13 55.42 . . . . . . . . 4 ARG CA . 51950 1 3 . 1 . 1 4 4 ARG N N 15 127.12 . . . . . . . . 4 ARG N . 51950 1 4 . 1 . 1 5 5 SER H H 1 8.21 . . . . . . . . 5 SER H . 51950 1 5 . 1 . 1 5 5 SER CA C 13 56.28 . . . . . . . . 5 SER CA . 51950 1 6 . 1 . 1 5 5 SER N N 15 117.16 . . . . . . . . 5 SER N . 51950 1 7 . 1 . 1 6 6 LEU H H 1 8.99 . . . . . . . . 6 LEU H . 51950 1 8 . 1 . 1 6 6 LEU CA C 13 53.26 . . . . . . . . 6 LEU CA . 51950 1 9 . 1 . 1 6 6 LEU N N 15 122.54 . . . . . . . . 6 LEU N . 51950 1 10 . 1 . 1 7 7 ASN H H 1 8.76 . . . . . . . . 7 ASN H . 51950 1 11 . 1 . 1 7 7 ASN CA C 13 51.08 . . . . . . . . 7 ASN CA . 51950 1 12 . 1 . 1 7 7 ASN N N 15 121.18 . . . . . . . . 7 ASN N . 51950 1 13 . 1 . 1 8 8 CYS H H 1 9.54 . . . . . . . . 8 CYS H . 51950 1 14 . 1 . 1 8 8 CYS CA C 13 55.01 . . . . . . . . 8 CYS CA . 51950 1 15 . 1 . 1 8 8 CYS N N 15 118.18 . . . . . . . . 8 CYS N . 51950 1 16 . 1 . 1 9 9 THR H H 1 8.9 . . . . . . . . 9 THR H . 51950 1 17 . 1 . 1 9 9 THR CA C 13 59.05 . . . . . . . . 9 THR CA . 51950 1 18 . 1 . 1 9 9 THR N N 15 109.5 . . . . . . . . 9 THR N . 51950 1 19 . 1 . 1 10 10 LEU H H 1 9.37 . . . . . . . . 10 LEU H . 51950 1 20 . 1 . 1 10 10 LEU CA C 13 52.86 . . . . . . . . 10 LEU CA . 51950 1 21 . 1 . 1 10 10 LEU N N 15 120.5 . . . . . . . . 10 LEU N . 51950 1 22 . 1 . 1 11 11 ARG H H 1 8.54 . . . . . . . . 11 ARG H . 51950 1 23 . 1 . 1 11 11 ARG CA C 13 53.45 . . . . . . . . 11 ARG CA . 51950 1 24 . 1 . 1 11 11 ARG N N 15 119.64 . . . . . . . . 11 ARG N . 51950 1 25 . 1 . 1 12 12 ASP H H 1 8.79 . . . . . . . . 12 ASP H . 51950 1 26 . 1 . 1 12 12 ASP CA C 13 52.49 . . . . . . . . 12 ASP CA . 51950 1 27 . 1 . 1 12 12 ASP N N 15 121.67 . . . . . . . . 12 ASP N . 51950 1 28 . 1 . 1 13 13 SER H H 1 7.42 . . . . . . . . 13 SER H . 51950 1 29 . 1 . 1 13 13 SER CA C 13 59.39 . . . . . . . . 13 SER CA . 51950 1 30 . 1 . 1 13 13 SER N N 15 114.43 . . . . . . . . 13 SER N . 51950 1 31 . 1 . 1 14 14 GLN H H 1 8.04 . . . . . . . . 14 GLN H . 51950 1 32 . 1 . 1 14 14 GLN CA C 13 54.5 . . . . . . . . 14 GLN CA . 51950 1 33 . 1 . 1 14 14 GLN N N 15 120.78 . . . . . . . . 14 GLN N . 51950 1 34 . 1 . 1 15 15 GLN H H 1 8.26 . . . . . . . . 15 GLN H . 51950 1 35 . 1 . 1 15 15 GLN CA C 13 56.69 . . . . . . . . 15 GLN CA . 51950 1 36 . 1 . 1 15 15 GLN N N 15 109.84 . . . . . . . . 15 GLN N . 51950 1 37 . 1 . 1 16 16 LYS H H 1 8.38 . . . . . . . . 16 LYS H . 51950 1 38 . 1 . 1 16 16 LYS CA C 13 58.17 . . . . . . . . 16 LYS CA . 51950 1 39 . 1 . 1 16 16 LYS N N 15 120.35 . . . . . . . . 16 LYS N . 51950 1 40 . 1 . 1 17 17 SER H H 1 8.36 . . . . . . . . 17 SER H . 51950 1 41 . 1 . 1 17 17 SER CA C 13 58.68 . . . . . . . . 17 SER CA . 51950 1 42 . 1 . 1 17 17 SER N N 15 119.78 . . . . . . . . 17 SER N . 51950 1 43 . 1 . 1 18 18 LEU H H 1 8.75 . . . . . . . . 18 LEU H . 51950 1 44 . 1 . 1 18 18 LEU CA C 13 54.01 . . . . . . . . 18 LEU CA . 51950 1 45 . 1 . 1 18 18 LEU N N 15 122.1 . . . . . . . . 18 LEU N . 51950 1 46 . 1 . 1 19 19 VAL H H 1 8.73 . . . . . . . . 19 VAL H . 51950 1 47 . 1 . 1 19 19 VAL CA C 13 58.28 . . . . . . . . 19 VAL CA . 51950 1 48 . 1 . 1 19 19 VAL N N 15 115.5 . . . . . . . . 19 VAL N . 51950 1 49 . 1 . 1 20 20 MET H H 1 8.65 . . . . . . . . 20 MET H . 51950 1 50 . 1 . 1 20 20 MET CA C 13 54.84 . . . . . . . . 20 MET CA . 51950 1 51 . 1 . 1 20 20 MET N N 15 120.49 . . . . . . . . 20 MET N . 51950 1 52 . 1 . 1 21 21 SER H H 1 8.6 . . . . . . . . 21 SER H . 51950 1 53 . 1 . 1 21 21 SER CA C 13 56.04 . . . . . . . . 21 SER CA . 51950 1 54 . 1 . 1 21 21 SER N N 15 120 . . . . . . . . 21 SER N . 51950 1 55 . 1 . 1 22 22 GLY H H 1 8.07 . . . . . . . . 22 GLY H . 51950 1 56 . 1 . 1 22 22 GLY CA C 13 43.83 . . . . . . . . 22 GLY CA . 51950 1 57 . 1 . 1 22 22 GLY N N 15 111.73 . . . . . . . . 22 GLY N . 51950 1 58 . 1 . 1 23 23 PRO CA C 13 63.33 . . . . . . . . 23 PRO CA . 51950 1 59 . 1 . 1 24 24 TYR H H 1 7.98 . . . . . . . . 24 TYR H . 51950 1 60 . 1 . 1 24 24 TYR CA C 13 55.07 . . . . . . . . 24 TYR CA . 51950 1 61 . 1 . 1 24 24 TYR N N 15 110.35 . . . . . . . . 24 TYR N . 51950 1 62 . 1 . 1 25 25 GLU H H 1 7.13 . . . . . . . . 25 GLU H . 51950 1 63 . 1 . 1 25 25 GLU CA C 13 55.18 . . . . . . . . 25 GLU CA . 51950 1 64 . 1 . 1 25 25 GLU N N 15 119.53 . . . . . . . . 25 GLU N . 51950 1 65 . 1 . 1 26 26 LEU H H 1 8.61 . . . . . . . . 26 LEU H . 51950 1 66 . 1 . 1 26 26 LEU CA C 13 52.22 . . . . . . . . 26 LEU CA . 51950 1 67 . 1 . 1 26 26 LEU N N 15 122.65 . . . . . . . . 26 LEU N . 51950 1 68 . 1 . 1 27 27 LYS H H 1 9.14 . . . . . . . . 27 LYS H . 51950 1 69 . 1 . 1 27 27 LYS CA C 13 54.3 . . . . . . . . 27 LYS CA . 51950 1 70 . 1 . 1 27 27 LYS N N 15 119.07 . . . . . . . . 27 LYS N . 51950 1 71 . 1 . 1 28 28 ALA H H 1 7.43 . . . . . . . . 28 ALA H . 51950 1 72 . 1 . 1 28 28 ALA CA C 13 48.75 . . . . . . . . 28 ALA CA . 51950 1 73 . 1 . 1 28 28 ALA N N 15 118.83 . . . . . . . . 28 ALA N . 51950 1 74 . 1 . 1 29 29 LEU H H 1 9.41 . . . . . . . . 29 LEU H . 51950 1 75 . 1 . 1 29 29 LEU CA C 13 54.69 . . . . . . . . 29 LEU CA . 51950 1 76 . 1 . 1 29 29 LEU N N 15 126.28 . . . . . . . . 29 LEU N . 51950 1 77 . 1 . 1 30 30 HIS H H 1 10.04 . . . . . . . . 30 HIS H . 51950 1 78 . 1 . 1 30 30 HIS CA C 13 57.95 . . . . . . . . 30 HIS CA . 51950 1 79 . 1 . 1 30 30 HIS N N 15 122.47 . . . . . . . . 30 HIS N . 51950 1 80 . 1 . 1 31 31 LEU H H 1 8.35 . . . . . . . . 31 LEU H . 51950 1 81 . 1 . 1 31 31 LEU CA C 13 52.83 . . . . . . . . 31 LEU CA . 51950 1 82 . 1 . 1 31 31 LEU N N 15 126.24 . . . . . . . . 31 LEU N . 51950 1 83 . 1 . 1 32 32 GLN H H 1 8.85 . . . . . . . . 32 GLN H . 51950 1 84 . 1 . 1 32 32 GLN CA C 13 54.03 . . . . . . . . 32 GLN CA . 51950 1 85 . 1 . 1 32 32 GLN N N 15 120.01 . . . . . . . . 32 GLN N . 51950 1 86 . 1 . 1 33 33 GLY H H 1 8.72 . . . . . . . . 33 GLY H . 51950 1 87 . 1 . 1 33 33 GLY CA C 13 46.16 . . . . . . . . 33 GLY CA . 51950 1 88 . 1 . 1 33 33 GLY N N 15 109.52 . . . . . . . . 33 GLY N . 51950 1 89 . 1 . 1 34 34 GLN H H 1 8.85 . . . . . . . . 34 GLN H . 51950 1 90 . 1 . 1 34 34 GLN CA C 13 56.36 . . . . . . . . 34 GLN CA . 51950 1 91 . 1 . 1 34 34 GLN N N 15 122.2 . . . . . . . . 34 GLN N . 51950 1 92 . 1 . 1 35 35 ASP H H 1 7.89 . . . . . . . . 35 ASP H . 51950 1 93 . 1 . 1 35 35 ASP CA C 13 54.58 . . . . . . . . 35 ASP CA . 51950 1 94 . 1 . 1 35 35 ASP N N 15 118.81 . . . . . . . . 35 ASP N . 51950 1 95 . 1 . 1 36 36 MET H H 1 7.59 . . . . . . . . 36 MET H . 51950 1 96 . 1 . 1 36 36 MET CA C 13 56.84 . . . . . . . . 36 MET CA . 51950 1 97 . 1 . 1 36 36 MET N N 15 118.15 . . . . . . . . 36 MET N . 51950 1 98 . 1 . 1 37 37 GLU H H 1 8.01 . . . . . . . . 37 GLU H . 51950 1 99 . 1 . 1 37 37 GLU CA C 13 57.18 . . . . . . . . 37 GLU CA . 51950 1 100 . 1 . 1 37 37 GLU N N 15 117.45 . . . . . . . . 37 GLU N . 51950 1 101 . 1 . 1 38 38 GLN H H 1 7.87 . . . . . . . . 38 GLN H . 51950 1 102 . 1 . 1 38 38 GLN CA C 13 55.68 . . . . . . . . 38 GLN CA . 51950 1 103 . 1 . 1 38 38 GLN N N 15 116.98 . . . . . . . . 38 GLN N . 51950 1 104 . 1 . 1 39 39 GLN H H 1 7.46 . . . . . . . . 39 GLN H . 51950 1 105 . 1 . 1 39 39 GLN CA C 13 55.77 . . . . . . . . 39 GLN CA . 51950 1 106 . 1 . 1 39 39 GLN N N 15 117.18 . . . . . . . . 39 GLN N . 51950 1 107 . 1 . 1 40 40 VAL H H 1 8.27 . . . . . . . . 40 VAL H . 51950 1 108 . 1 . 1 40 40 VAL CA C 13 61.54 . . . . . . . . 40 VAL CA . 51950 1 109 . 1 . 1 40 40 VAL N N 15 123.03 . . . . . . . . 40 VAL N . 51950 1 110 . 1 . 1 41 41 VAL H H 1 7.67 . . . . . . . . 41 VAL H . 51950 1 111 . 1 . 1 41 41 VAL CA C 13 60.98 . . . . . . . . 41 VAL CA . 51950 1 112 . 1 . 1 41 41 VAL N N 15 123.93 . . . . . . . . 41 VAL N . 51950 1 113 . 1 . 1 42 42 PHE H H 1 9.58 . . . . . . . . 42 PHE H . 51950 1 114 . 1 . 1 42 42 PHE CA C 13 56.57 . . . . . . . . 42 PHE CA . 51950 1 115 . 1 . 1 42 42 PHE N N 15 127.51 . . . . . . . . 42 PHE N . 51950 1 116 . 1 . 1 43 43 SER H H 1 9.13 . . . . . . . . 43 SER H . 51950 1 117 . 1 . 1 43 43 SER CA C 13 55.86 . . . . . . . . 43 SER CA . 51950 1 118 . 1 . 1 43 43 SER N N 15 115.9 . . . . . . . . 43 SER N . 51950 1 119 . 1 . 1 44 44 MET H H 1 9.49 . . . . . . . . 44 MET H . 51950 1 120 . 1 . 1 44 44 MET CA C 13 53.58 . . . . . . . . 44 MET CA . 51950 1 121 . 1 . 1 44 44 MET N N 15 131.33 . . . . . . . . 44 MET N . 51950 1 122 . 1 . 1 45 45 SER H H 1 8.82 . . . . . . . . 45 SER H . 51950 1 123 . 1 . 1 45 45 SER CA C 13 55.39 . . . . . . . . 45 SER CA . 51950 1 124 . 1 . 1 45 45 SER N N 15 120.43 . . . . . . . . 45 SER N . 51950 1 125 . 1 . 1 46 46 PHE H H 1 8.25 . . . . . . . . 46 PHE H . 51950 1 126 . 1 . 1 46 46 PHE CA C 13 57.96 . . . . . . . . 46 PHE CA . 51950 1 127 . 1 . 1 46 46 PHE N N 15 120.33 . . . . . . . . 46 PHE N . 51950 1 128 . 1 . 1 47 47 ALA H H 1 8.37 . . . . . . . . 47 ALA H . 51950 1 129 . 1 . 1 47 47 ALA CA C 13 50.02 . . . . . . . . 47 ALA CA . 51950 1 130 . 1 . 1 47 47 ALA N N 15 128.87 . . . . . . . . 47 ALA N . 51950 1 131 . 1 . 1 48 48 GLN H H 1 8.11 . . . . . . . . 48 GLN H . 51950 1 132 . 1 . 1 48 48 GLN CA C 13 55.21 . . . . . . . . 48 GLN CA . 51950 1 133 . 1 . 1 48 48 GLN N N 15 119.69 . . . . . . . . 48 GLN N . 51950 1 134 . 1 . 1 49 49 GLY H H 1 8.43 . . . . . . . . 49 GLY H . 51950 1 135 . 1 . 1 49 49 GLY CA C 13 44.41 . . . . . . . . 49 GLY CA . 51950 1 136 . 1 . 1 49 49 GLY N N 15 112.23 . . . . . . . . 49 GLY N . 51950 1 137 . 1 . 1 50 50 GLU H H 1 8.4 . . . . . . . . 50 GLU H . 51950 1 138 . 1 . 1 50 50 GLU CA C 13 55.63 . . . . . . . . 50 GLU CA . 51950 1 139 . 1 . 1 50 50 GLU N N 15 120.92 . . . . . . . . 50 GLU N . 51950 1 140 . 1 . 1 51 51 GLU H H 1 8.56 . . . . . . . . 51 GLU H . 51950 1 141 . 1 . 1 51 51 GLU CA C 13 55.79 . . . . . . . . 51 GLU CA . 51950 1 142 . 1 . 1 51 51 GLU N N 15 122.34 . . . . . . . . 51 GLU N . 51950 1 143 . 1 . 1 52 52 SER H H 1 8.34 . . . . . . . . 52 SER H . 51950 1 144 . 1 . 1 52 52 SER CA C 13 56.85 . . . . . . . . 52 SER CA . 51950 1 145 . 1 . 1 52 52 SER N N 15 116.38 . . . . . . . . 52 SER N . 51950 1 146 . 1 . 1 53 53 ASN H H 1 8.63 . . . . . . . . 53 ASN H . 51950 1 147 . 1 . 1 53 53 ASN CA C 13 53.57 . . . . . . . . 53 ASN CA . 51950 1 148 . 1 . 1 53 53 ASN N N 15 119.65 . . . . . . . . 53 ASN N . 51950 1 149 . 1 . 1 54 54 ASP H H 1 8.44 . . . . . . . . 54 ASP H . 51950 1 150 . 1 . 1 54 54 ASP CA C 13 54.16 . . . . . . . . 54 ASP CA . 51950 1 151 . 1 . 1 54 54 ASP N N 15 116.34 . . . . . . . . 54 ASP N . 51950 1 152 . 1 . 1 55 55 LYS H H 1 7.57 . . . . . . . . 55 LYS H . 51950 1 153 . 1 . 1 55 55 LYS CA C 13 54.86 . . . . . . . . 55 LYS CA . 51950 1 154 . 1 . 1 55 55 LYS N N 15 118.78 . . . . . . . . 55 LYS N . 51950 1 155 . 1 . 1 56 56 ILE H H 1 8.4 . . . . . . . . 56 ILE H . 51950 1 156 . 1 . 1 56 56 ILE CA C 13 56.63 . . . . . . . . 56 ILE CA . 51950 1 157 . 1 . 1 56 56 ILE N N 15 122.92 . . . . . . . . 56 ILE N . 51950 1 158 . 1 . 1 57 57 PRO CA C 13 61.66 . . . . . . . . 57 PRO CA . 51950 1 159 . 1 . 1 58 58 VAL H H 1 10.04 . . . . . . . . 58 VAL H . 51950 1 160 . 1 . 1 58 58 VAL CA C 13 58.07 . . . . . . . . 58 VAL CA . 51950 1 161 . 1 . 1 58 58 VAL N N 15 119.23 . . . . . . . . 58 VAL N . 51950 1 162 . 1 . 1 59 59 ALA H H 1 8.75 . . . . . . . . 59 ALA H . 51950 1 163 . 1 . 1 59 59 ALA CA C 13 50 . . . . . . . . 59 ALA CA . 51950 1 164 . 1 . 1 59 59 ALA N N 15 120.81 . . . . . . . . 59 ALA N . 51950 1 165 . 1 . 1 60 60 LEU H H 1 10.44 . . . . . . . . 60 LEU H . 51950 1 166 . 1 . 1 60 60 LEU CA C 13 53.13 . . . . . . . . 60 LEU CA . 51950 1 167 . 1 . 1 60 60 LEU N N 15 123.66 . . . . . . . . 60 LEU N . 51950 1 168 . 1 . 1 61 61 GLY H H 1 8.11 . . . . . . . . 61 GLY H . 51950 1 169 . 1 . 1 61 61 GLY CA C 13 41.98 . . . . . . . . 61 GLY CA . 51950 1 170 . 1 . 1 61 61 GLY N N 15 110.05 . . . . . . . . 61 GLY N . 51950 1 171 . 1 . 1 62 62 LEU H H 1 8.2 . . . . . . . . 62 LEU H . 51950 1 172 . 1 . 1 62 62 LEU N N 15 121.49 . . . . . . . . 62 LEU N . 51950 1 173 . 1 . 1 63 63 LYS H H 1 8.12 . . . . . . . . 63 LYS H . 51950 1 174 . 1 . 1 63 63 LYS N N 15 126.43 . . . . . . . . 63 LYS N . 51950 1 175 . 1 . 1 64 64 GLU H H 1 8.88 . . . . . . . . 64 GLU H . 51950 1 176 . 1 . 1 64 64 GLU N N 15 118.73 . . . . . . . . 64 GLU N . 51950 1 177 . 1 . 1 65 65 LYS H H 1 7.5 . . . . . . . . 65 LYS H . 51950 1 178 . 1 . 1 65 65 LYS N N 15 115.2 . . . . . . . . 65 LYS N . 51950 1 179 . 1 . 1 66 66 ASN H H 1 8.29 . . . . . . . . 66 ASN H . 51950 1 180 . 1 . 1 66 66 ASN N N 15 116.31 . . . . . . . . 66 ASN N . 51950 1 181 . 1 . 1 67 67 LEU H H 1 6.78 . . . . . . . . 67 LEU H . 51950 1 182 . 1 . 1 67 67 LEU CA C 13 52.12 . . . . . . . . 67 LEU CA . 51950 1 183 . 1 . 1 67 67 LEU N N 15 115.74 . . . . . . . . 67 LEU N . 51950 1 184 . 1 . 1 68 68 TYR H H 1 9.11 . . . . . . . . 68 TYR H . 51950 1 185 . 1 . 1 68 68 TYR CA C 13 56.4 . . . . . . . . 68 TYR CA . 51950 1 186 . 1 . 1 68 68 TYR N N 15 121.36 . . . . . . . . 68 TYR N . 51950 1 187 . 1 . 1 69 69 LEU H H 1 8.36 . . . . . . . . 69 LEU H . 51950 1 188 . 1 . 1 69 69 LEU CA C 13 56.07 . . . . . . . . 69 LEU CA . 51950 1 189 . 1 . 1 69 69 LEU N N 15 121.72 . . . . . . . . 69 LEU N . 51950 1 190 . 1 . 1 70 70 SER H H 1 9.09 . . . . . . . . 70 SER H . 51950 1 191 . 1 . 1 70 70 SER CA C 13 55.24 . . . . . . . . 70 SER CA . 51950 1 192 . 1 . 1 70 70 SER N N 15 116.03 . . . . . . . . 70 SER N . 51950 1 193 . 1 . 1 71 71 CYS H H 1 8.4 . . . . . . . . 71 CYS H . 51950 1 194 . 1 . 1 71 71 CYS CA C 13 55.99 . . . . . . . . 71 CYS CA . 51950 1 195 . 1 . 1 71 71 CYS N N 15 119.91 . . . . . . . . 71 CYS N . 51950 1 196 . 1 . 1 72 72 VAL H H 1 8.76 . . . . . . . . 72 VAL H . 51950 1 197 . 1 . 1 72 72 VAL CA C 13 57.92 . . . . . . . . 72 VAL CA . 51950 1 198 . 1 . 1 72 72 VAL N N 15 117.1 . . . . . . . . 72 VAL N . 51950 1 199 . 1 . 1 73 73 LEU H H 1 8.51 . . . . . . . . 73 LEU H . 51950 1 200 . 1 . 1 73 73 LEU CA C 13 53.69 . . . . . . . . 73 LEU CA . 51950 1 201 . 1 . 1 73 73 LEU N N 15 123.7 . . . . . . . . 73 LEU N . 51950 1 202 . 1 . 1 74 74 LYS H H 1 8.17 . . . . . . . . 74 LYS H . 51950 1 203 . 1 . 1 74 74 LYS CA C 13 54.99 . . . . . . . . 74 LYS CA . 51950 1 204 . 1 . 1 74 74 LYS N N 15 126.25 . . . . . . . . 74 LYS N . 51950 1 205 . 1 . 1 75 75 ASP H H 1 9.1 . . . . . . . . 75 ASP H . 51950 1 206 . 1 . 1 75 75 ASP N N 15 127.99 . . . . . . . . 75 ASP N . 51950 1 207 . 1 . 1 76 76 ASP H H 1 8.44 . . . . . . . . 76 ASP H . 51950 1 208 . 1 . 1 76 76 ASP CA C 13 55.17 . . . . . . . . 76 ASP CA . 51950 1 209 . 1 . 1 76 76 ASP N N 15 109.55 . . . . . . . . 76 ASP N . 51950 1 210 . 1 . 1 77 77 LYS H H 1 7.64 . . . . . . . . 77 LYS H . 51950 1 211 . 1 . 1 77 77 LYS CA C 13 52.24 . . . . . . . . 77 LYS CA . 51950 1 212 . 1 . 1 77 77 LYS N N 15 120.07 . . . . . . . . 77 LYS N . 51950 1 213 . 1 . 1 78 78 PRO CA C 13 62.65 . . . . . . . . 78 PRO CA . 51950 1 214 . 1 . 1 79 79 THR H H 1 8.7 . . . . . . . . 79 THR H . 51950 1 215 . 1 . 1 79 79 THR CA C 13 61.48 . . . . . . . . 79 THR CA . 51950 1 216 . 1 . 1 79 79 THR N N 15 119.61 . . . . . . . . 79 THR N . 51950 1 217 . 1 . 1 80 80 LEU H H 1 8.84 . . . . . . . . 80 LEU H . 51950 1 218 . 1 . 1 80 80 LEU CA C 13 53.22 . . . . . . . . 80 LEU CA . 51950 1 219 . 1 . 1 80 80 LEU N N 15 126.84 . . . . . . . . 80 LEU N . 51950 1 220 . 1 . 1 81 81 GLN H H 1 9.69 . . . . . . . . 81 GLN H . 51950 1 221 . 1 . 1 81 81 GLN CA C 13 52.85 . . . . . . . . 81 GLN CA . 51950 1 222 . 1 . 1 81 81 GLN N N 15 126.47 . . . . . . . . 81 GLN N . 51950 1 223 . 1 . 1 82 82 LEU H H 1 8.47 . . . . . . . . 82 LEU H . 51950 1 224 . 1 . 1 82 82 LEU CA C 13 53.67 . . . . . . . . 82 LEU CA . 51950 1 225 . 1 . 1 82 82 LEU N N 15 122.39 . . . . . . . . 82 LEU N . 51950 1 226 . 1 . 1 83 83 GLU H H 1 9.1 . . . . . . . . 83 GLU H . 51950 1 227 . 1 . 1 83 83 GLU CA C 13 54 . . . . . . . . 83 GLU CA . 51950 1 228 . 1 . 1 83 83 GLU N N 15 124.17 . . . . . . . . 83 GLU N . 51950 1 229 . 1 . 1 84 84 SER H H 1 8.69 . . . . . . . . 84 SER H . 51950 1 230 . 1 . 1 84 84 SER CA C 13 57.88 . . . . . . . . 84 SER CA . 51950 1 231 . 1 . 1 84 84 SER N N 15 121.56 . . . . . . . . 84 SER N . 51950 1 232 . 1 . 1 85 85 VAL H H 1 7.86 . . . . . . . . 85 VAL H . 51950 1 233 . 1 . 1 85 85 VAL CA C 13 57.73 . . . . . . . . 85 VAL CA . 51950 1 234 . 1 . 1 85 85 VAL N N 15 117.23 . . . . . . . . 85 VAL N . 51950 1 235 . 1 . 1 86 86 ASP H H 1 8.09 . . . . . . . . 86 ASP H . 51950 1 236 . 1 . 1 86 86 ASP CA C 13 50.22 . . . . . . . . 86 ASP CA . 51950 1 237 . 1 . 1 86 86 ASP N N 15 121.86 . . . . . . . . 86 ASP N . 51950 1 238 . 1 . 1 87 87 PRO CA C 13 63.3 . . . . . . . . 87 PRO CA . 51950 1 239 . 1 . 1 88 88 LYS H H 1 8.35 . . . . . . . . 88 LYS H . 51950 1 240 . 1 . 1 88 88 LYS CA C 13 57.17 . . . . . . . . 88 LYS CA . 51950 1 241 . 1 . 1 88 88 LYS N N 15 117.19 . . . . . . . . 88 LYS N . 51950 1 242 . 1 . 1 89 89 ASN H H 1 7.71 . . . . . . . . 89 ASN H . 51950 1 243 . 1 . 1 89 89 ASN CA C 13 51.93 . . . . . . . . 89 ASN CA . 51950 1 244 . 1 . 1 89 89 ASN N N 15 114.08 . . . . . . . . 89 ASN N . 51950 1 245 . 1 . 1 90 90 TYR H H 1 7.18 . . . . . . . . 90 TYR H . 51950 1 246 . 1 . 1 90 90 TYR CA C 13 55.69 . . . . . . . . 90 TYR CA . 51950 1 247 . 1 . 1 90 90 TYR N N 15 116.31 . . . . . . . . 90 TYR N . 51950 1 248 . 1 . 1 91 91 PRO CA C 13 62.1 . . . . . . . . 91 PRO CA . 51950 1 249 . 1 . 1 92 92 LYS H H 1 7.22 . . . . . . . . 92 LYS H . 51950 1 250 . 1 . 1 92 92 LYS CA C 13 53.95 . . . . . . . . 92 LYS CA . 51950 1 251 . 1 . 1 92 92 LYS N N 15 116.96 . . . . . . . . 92 LYS N . 51950 1 252 . 1 . 1 93 93 LYS H H 1 8.25 . . . . . . . . 93 LYS H . 51950 1 253 . 1 . 1 93 93 LYS CA C 13 58.61 . . . . . . . . 93 LYS CA . 51950 1 254 . 1 . 1 93 93 LYS N N 15 119.37 . . . . . . . . 93 LYS N . 51950 1 255 . 1 . 1 94 94 LYS H H 1 7.96 . . . . . . . . 94 LYS H . 51950 1 256 . 1 . 1 94 94 LYS CA C 13 53.74 . . . . . . . . 94 LYS CA . 51950 1 257 . 1 . 1 94 94 LYS N N 15 119.08 . . . . . . . . 94 LYS N . 51950 1 258 . 1 . 1 95 95 MET H H 1 7.67 . . . . . . . . 95 MET H . 51950 1 259 . 1 . 1 95 95 MET CA C 13 53.16 . . . . . . . . 95 MET CA . 51950 1 260 . 1 . 1 95 95 MET N N 15 122.58 . . . . . . . . 95 MET N . 51950 1 261 . 1 . 1 96 96 GLU H H 1 9.12 . . . . . . . . 96 GLU H . 51950 1 262 . 1 . 1 96 96 GLU CA C 13 58.83 . . . . . . . . 96 GLU CA . 51950 1 263 . 1 . 1 96 96 GLU N N 15 122.59 . . . . . . . . 96 GLU N . 51950 1 264 . 1 . 1 97 97 LYS H H 1 8.16 . . . . . . . . 97 LYS H . 51950 1 265 . 1 . 1 97 97 LYS CA C 13 59.11 . . . . . . . . 97 LYS CA . 51950 1 266 . 1 . 1 97 97 LYS N N 15 121.75 . . . . . . . . 97 LYS N . 51950 1 267 . 1 . 1 98 98 ARG H H 1 7.87 . . . . . . . . 98 ARG H . 51950 1 268 . 1 . 1 98 98 ARG CA C 13 57.51 . . . . . . . . 98 ARG CA . 51950 1 269 . 1 . 1 98 98 ARG N N 15 114.03 . . . . . . . . 98 ARG N . 51950 1 270 . 1 . 1 99 99 PHE H H 1 7.79 . . . . . . . . 99 PHE H . 51950 1 271 . 1 . 1 99 99 PHE CA C 13 56.79 . . . . . . . . 99 PHE CA . 51950 1 272 . 1 . 1 99 99 PHE N N 15 116.43 . . . . . . . . 99 PHE N . 51950 1 273 . 1 . 1 100 100 VAL H H 1 7.34 . . . . . . . . 100 VAL H . 51950 1 274 . 1 . 1 100 100 VAL CA C 13 62.43 . . . . . . . . 100 VAL CA . 51950 1 275 . 1 . 1 100 100 VAL N N 15 117.6 . . . . . . . . 100 VAL N . 51950 1 276 . 1 . 1 101 101 PHE H H 1 9.78 . . . . . . . . 101 PHE H . 51950 1 277 . 1 . 1 101 101 PHE CA C 13 55.13 . . . . . . . . 101 PHE CA . 51950 1 278 . 1 . 1 101 101 PHE N N 15 127.04 . . . . . . . . 101 PHE N . 51950 1 279 . 1 . 1 102 102 ASN H H 1 10.36 . . . . . . . . 102 ASN H . 51950 1 280 . 1 . 1 102 102 ASN CA C 13 51.63 . . . . . . . . 102 ASN CA . 51950 1 281 . 1 . 1 102 102 ASN N N 15 121.42 . . . . . . . . 102 ASN N . 51950 1 282 . 1 . 1 103 103 LYS H H 1 9.2 . . . . . . . . 103 LYS H . 51950 1 283 . 1 . 1 103 103 LYS CA C 13 55.32 . . . . . . . . 103 LYS CA . 51950 1 284 . 1 . 1 103 103 LYS N N 15 127.85 . . . . . . . . 103 LYS N . 51950 1 285 . 1 . 1 104 104 ILE H H 1 9.14 . . . . . . . . 104 ILE H . 51950 1 286 . 1 . 1 104 104 ILE CA C 13 60.02 . . . . . . . . 104 ILE CA . 51950 1 287 . 1 . 1 104 104 ILE N N 15 133.6 . . . . . . . . 104 ILE N . 51950 1 288 . 1 . 1 105 105 GLU H H 1 8.42 . . . . . . . . 105 GLU H . 51950 1 289 . 1 . 1 105 105 GLU CA C 13 54.29 . . . . . . . . 105 GLU CA . 51950 1 290 . 1 . 1 105 105 GLU N N 15 127.37 . . . . . . . . 105 GLU N . 51950 1 291 . 1 . 1 106 106 ILE H H 1 8.51 . . . . . . . . 106 ILE H . 51950 1 292 . 1 . 1 106 106 ILE CA C 13 59.02 . . . . . . . . 106 ILE CA . 51950 1 293 . 1 . 1 106 106 ILE N N 15 125.93 . . . . . . . . 106 ILE N . 51950 1 294 . 1 . 1 107 107 ASN H H 1 9.29 . . . . . . . . 107 ASN H . 51950 1 295 . 1 . 1 107 107 ASN N N 15 126.18 . . . . . . . . 107 ASN N . 51950 1 296 . 1 . 1 108 108 ASN H H 1 8.8 . . . . . . . . 108 ASN H . 51950 1 297 . 1 . 1 108 108 ASN CA C 13 54.28 . . . . . . . . 108 ASN CA . 51950 1 298 . 1 . 1 108 108 ASN N N 15 110.17 . . . . . . . . 108 ASN N . 51950 1 299 . 1 . 1 109 109 LYS H H 1 7.92 . . . . . . . . 109 LYS H . 51950 1 300 . 1 . 1 109 109 LYS CA C 13 54.32 . . . . . . . . 109 LYS CA . 51950 1 301 . 1 . 1 109 109 LYS N N 15 120.25 . . . . . . . . 109 LYS N . 51950 1 302 . 1 . 1 110 110 LEU H H 1 9.28 . . . . . . . . 110 LEU H . 51950 1 303 . 1 . 1 110 110 LEU CA C 13 53.15 . . . . . . . . 110 LEU CA . 51950 1 304 . 1 . 1 110 110 LEU N N 15 122.11 . . . . . . . . 110 LEU N . 51950 1 305 . 1 . 1 111 111 GLU H H 1 8.54 . . . . . . . . 111 GLU H . 51950 1 306 . 1 . 1 111 111 GLU CA C 13 53.41 . . . . . . . . 111 GLU CA . 51950 1 307 . 1 . 1 111 111 GLU N N 15 118.77 . . . . . . . . 111 GLU N . 51950 1 308 . 1 . 1 112 112 PHE H H 1 10.25 . . . . . . . . 112 PHE H . 51950 1 309 . 1 . 1 112 112 PHE CA C 13 55.63 . . . . . . . . 112 PHE CA . 51950 1 310 . 1 . 1 112 112 PHE N N 15 119.61 . . . . . . . . 112 PHE N . 51950 1 311 . 1 . 1 113 113 GLU H H 1 8.67 . . . . . . . . 113 GLU H . 51950 1 312 . 1 . 1 113 113 GLU CA C 13 52.57 . . . . . . . . 113 GLU CA . 51950 1 313 . 1 . 1 113 113 GLU N N 15 125.84 . . . . . . . . 113 GLU N . 51950 1 314 . 1 . 1 114 114 SER H H 1 9.09 . . . . . . . . 114 SER H . 51950 1 315 . 1 . 1 114 114 SER CA C 13 58.56 . . . . . . . . 114 SER CA . 51950 1 316 . 1 . 1 114 114 SER N N 15 121.89 . . . . . . . . 114 SER N . 51950 1 317 . 1 . 1 115 115 ALA H H 1 8.06 . . . . . . . . 115 ALA H . 51950 1 318 . 1 . 1 115 115 ALA CA C 13 52.88 . . . . . . . . 115 ALA CA . 51950 1 319 . 1 . 1 115 115 ALA N N 15 128.26 . . . . . . . . 115 ALA N . 51950 1 320 . 1 . 1 116 116 GLN H H 1 7.86 . . . . . . . . 116 GLN H . 51950 1 321 . 1 . 1 116 116 GLN CA C 13 55.97 . . . . . . . . 116 GLN CA . 51950 1 322 . 1 . 1 116 116 GLN N N 15 117.08 . . . . . . . . 116 GLN N . 51950 1 323 . 1 . 1 117 117 PHE H H 1 7.33 . . . . . . . . 117 PHE H . 51950 1 324 . 1 . 1 117 117 PHE CA C 13 52.43 . . . . . . . . 117 PHE CA . 51950 1 325 . 1 . 1 117 117 PHE N N 15 116.88 . . . . . . . . 117 PHE N . 51950 1 326 . 1 . 1 118 118 PRO CA C 13 62.68 . . . . . . . . 118 PRO CA . 51950 1 327 . 1 . 1 119 119 ASN H H 1 10.29 . . . . . . . . 119 ASN H . 51950 1 328 . 1 . 1 119 119 ASN CA C 13 54.88 . . . . . . . . 119 ASN CA . 51950 1 329 . 1 . 1 119 119 ASN N N 15 114.12 . . . . . . . . 119 ASN N . 51950 1 330 . 1 . 1 120 120 TRP H H 1 8 . . . . . . . . 120 TRP H . 51950 1 331 . 1 . 1 120 120 TRP HE1 H 1 9.97 . . . . . . . . 120 TRP HE1 . 51950 1 332 . 1 . 1 120 120 TRP CA C 13 56.38 . . . . . . . . 120 TRP CA . 51950 1 333 . 1 . 1 120 120 TRP N N 15 119.38 . . . . . . . . 120 TRP N . 51950 1 334 . 1 . 1 120 120 TRP NE1 N 15 128.6 . . . . . . . . 120 TRP NE1 . 51950 1 335 . 1 . 1 121 121 TYR H H 1 9.37 . . . . . . . . 121 TYR H . 51950 1 336 . 1 . 1 121 121 TYR CA C 13 56.1 . . . . . . . . 121 TYR CA . 51950 1 337 . 1 . 1 121 121 TYR N N 15 119.15 . . . . . . . . 121 TYR N . 51950 1 338 . 1 . 1 122 122 ILE H H 1 8.64 . . . . . . . . 122 ILE H . 51950 1 339 . 1 . 1 122 122 ILE CA C 13 65.27 . . . . . . . . 122 ILE CA . 51950 1 340 . 1 . 1 122 122 ILE N N 15 125.04 . . . . . . . . 122 ILE N . 51950 1 341 . 1 . 1 123 123 SER H H 1 8.92 . . . . . . . . 123 SER H . 51950 1 342 . 1 . 1 123 123 SER CA C 13 56.62 . . . . . . . . 123 SER CA . 51950 1 343 . 1 . 1 123 123 SER N N 15 122.31 . . . . . . . . 123 SER N . 51950 1 344 . 1 . 1 124 124 THR H H 1 8.99 . . . . . . . . 124 THR H . 51950 1 345 . 1 . 1 124 124 THR CA C 13 57.96 . . . . . . . . 124 THR CA . 51950 1 346 . 1 . 1 124 124 THR N N 15 109.98 . . . . . . . . 124 THR N . 51950 1 347 . 1 . 1 125 125 SER H H 1 9.54 . . . . . . . . 125 SER H . 51950 1 348 . 1 . 1 125 125 SER CA C 13 56.37 . . . . . . . . 125 SER CA . 51950 1 349 . 1 . 1 125 125 SER N N 15 114.06 . . . . . . . . 125 SER N . 51950 1 350 . 1 . 1 126 126 GLN H H 1 8.96 . . . . . . . . 126 GLN H . 51950 1 351 . 1 . 1 126 126 GLN CA C 13 57.81 . . . . . . . . 126 GLN CA . 51950 1 352 . 1 . 1 126 126 GLN N N 15 122.14 . . . . . . . . 126 GLN N . 51950 1 353 . 1 . 1 127 127 ALA H H 1 8.13 . . . . . . . . 127 ALA H . 51950 1 354 . 1 . 1 127 127 ALA CA C 13 50.7 . . . . . . . . 127 ALA CA . 51950 1 355 . 1 . 1 127 127 ALA N N 15 121.01 . . . . . . . . 127 ALA N . 51950 1 356 . 1 . 1 128 128 GLU H H 1 8.51 . . . . . . . . 128 GLU H . 51950 1 357 . 1 . 1 128 128 GLU CA C 13 56.06 . . . . . . . . 128 GLU CA . 51950 1 358 . 1 . 1 128 128 GLU N N 15 117.49 . . . . . . . . 128 GLU N . 51950 1 359 . 1 . 1 129 129 ASN H H 1 8.1 . . . . . . . . 129 ASN H . 51950 1 360 . 1 . 1 129 129 ASN CA C 13 54.08 . . . . . . . . 129 ASN CA . 51950 1 361 . 1 . 1 129 129 ASN N N 15 113.22 . . . . . . . . 129 ASN N . 51950 1 362 . 1 . 1 130 130 MET H H 1 8.86 . . . . . . . . 130 MET H . 51950 1 363 . 1 . 1 130 130 MET CA C 13 51.08 . . . . . . . . 130 MET CA . 51950 1 364 . 1 . 1 130 130 MET N N 15 117.98 . . . . . . . . 130 MET N . 51950 1 365 . 1 . 1 132 132 VAL H H 1 8.02 . . . . . . . . 132 VAL H . 51950 1 366 . 1 . 1 132 132 VAL CA C 13 62.17 . . . . . . . . 132 VAL CA . 51950 1 367 . 1 . 1 132 132 VAL N N 15 125.91 . . . . . . . . 132 VAL N . 51950 1 368 . 1 . 1 133 133 PHE H H 1 8.73 . . . . . . . . 133 PHE H . 51950 1 369 . 1 . 1 133 133 PHE CA C 13 54.83 . . . . . . . . 133 PHE CA . 51950 1 370 . 1 . 1 133 133 PHE N N 15 124.93 . . . . . . . . 133 PHE N . 51950 1 371 . 1 . 1 134 134 LEU H H 1 8.65 . . . . . . . . 134 LEU H . 51950 1 372 . 1 . 1 134 134 LEU CA C 13 52.54 . . . . . . . . 134 LEU CA . 51950 1 373 . 1 . 1 134 134 LEU N N 15 120.1 . . . . . . . . 134 LEU N . 51950 1 374 . 1 . 1 135 135 GLY H H 1 9.27 . . . . . . . . 135 GLY H . 51950 1 375 . 1 . 1 135 135 GLY CA C 13 44.07 . . . . . . . . 135 GLY CA . 51950 1 376 . 1 . 1 135 135 GLY N N 15 114.86 . . . . . . . . 135 GLY N . 51950 1 377 . 1 . 1 136 136 GLY H H 1 8.32 . . . . . . . . 136 GLY H . 51950 1 378 . 1 . 1 136 136 GLY CA C 13 43.31 . . . . . . . . 136 GLY CA . 51950 1 379 . 1 . 1 136 136 GLY N N 15 109.97 . . . . . . . . 136 GLY N . 51950 1 380 . 1 . 1 137 137 THR H H 1 7.21 . . . . . . . . 137 THR H . 51950 1 381 . 1 . 1 137 137 THR CA C 13 60.31 . . . . . . . . 137 THR CA . 51950 1 382 . 1 . 1 137 137 THR N N 15 112.35 . . . . . . . . 137 THR N . 51950 1 383 . 1 . 1 138 138 LYS H H 1 8.51 . . . . . . . . 138 LYS H . 51950 1 384 . 1 . 1 138 138 LYS CA C 13 54.94 . . . . . . . . 138 LYS CA . 51950 1 385 . 1 . 1 138 138 LYS N N 15 125.38 . . . . . . . . 138 LYS N . 51950 1 386 . 1 . 1 139 139 GLY H H 1 8.82 . . . . . . . . 139 GLY H . 51950 1 387 . 1 . 1 139 139 GLY CA C 13 44.82 . . . . . . . . 139 GLY CA . 51950 1 388 . 1 . 1 139 139 GLY N N 15 111.66 . . . . . . . . 139 GLY N . 51950 1 389 . 1 . 1 140 140 GLY H H 1 8.17 . . . . . . . . 140 GLY H . 51950 1 390 . 1 . 1 140 140 GLY CA C 13 43.83 . . . . . . . . 140 GLY CA . 51950 1 391 . 1 . 1 140 140 GLY N N 15 109.75 . . . . . . . . 140 GLY N . 51950 1 392 . 1 . 1 141 141 GLN H H 1 8.46 . . . . . . . . 141 GLN H . 51950 1 393 . 1 . 1 141 141 GLN CA C 13 56.19 . . . . . . . . 141 GLN CA . 51950 1 394 . 1 . 1 141 141 GLN N N 15 120.48 . . . . . . . . 141 GLN N . 51950 1 395 . 1 . 1 142 142 ASP H H 1 7.67 . . . . . . . . 142 ASP H . 51950 1 396 . 1 . 1 142 142 ASP CA C 13 53.69 . . . . . . . . 142 ASP CA . 51950 1 397 . 1 . 1 142 142 ASP N N 15 118.72 . . . . . . . . 142 ASP N . 51950 1 398 . 1 . 1 143 143 ILE H H 1 9.21 . . . . . . . . 143 ILE H . 51950 1 399 . 1 . 1 143 143 ILE CA C 13 60.98 . . . . . . . . 143 ILE CA . 51950 1 400 . 1 . 1 143 143 ILE N N 15 126.2 . . . . . . . . 143 ILE N . 51950 1 401 . 1 . 1 144 144 THR H H 1 8.02 . . . . . . . . 144 THR H . 51950 1 402 . 1 . 1 144 144 THR CA C 13 59.51 . . . . . . . . 144 THR CA . 51950 1 403 . 1 . 1 144 144 THR N N 15 111.59 . . . . . . . . 144 THR N . 51950 1 404 . 1 . 1 145 145 ASP H H 1 7.69 . . . . . . . . 145 ASP H . 51950 1 405 . 1 . 1 145 145 ASP CA C 13 51.1 . . . . . . . . 145 ASP CA . 51950 1 406 . 1 . 1 145 145 ASP N N 15 119.22 . . . . . . . . 145 ASP N . 51950 1 407 . 1 . 1 146 146 PHE H H 1 9.19 . . . . . . . . 146 PHE H . 51950 1 408 . 1 . 1 146 146 PHE CA C 13 56.06 . . . . . . . . 146 PHE CA . 51950 1 409 . 1 . 1 146 146 PHE N N 15 116.46 . . . . . . . . 146 PHE N . 51950 1 410 . 1 . 1 147 147 THR H H 1 9.54 . . . . . . . . 147 THR H . 51950 1 411 . 1 . 1 147 147 THR CA C 13 59.81 . . . . . . . . 147 THR CA . 51950 1 412 . 1 . 1 147 147 THR N N 15 109.74 . . . . . . . . 147 THR N . 51950 1 413 . 1 . 1 148 148 MET H H 1 8.62 . . . . . . . . 148 MET H . 51950 1 414 . 1 . 1 148 148 MET CA C 13 53.03 . . . . . . . . 148 MET CA . 51950 1 415 . 1 . 1 148 148 MET N N 15 121.3 . . . . . . . . 148 MET N . 51950 1 416 . 1 . 1 149 149 GLN H H 1 8.33 . . . . . . . . 149 GLN H . 51950 1 417 . 1 . 1 149 149 GLN CA C 13 53.61 . . . . . . . . 149 GLN CA . 51950 1 418 . 1 . 1 149 149 GLN N N 15 123.8 . . . . . . . . 149 GLN N . 51950 1 419 . 1 . 1 150 150 PHE H H 1 8.74 . . . . . . . . 150 PHE H . 51950 1 420 . 1 . 1 150 150 PHE CA C 13 57.89 . . . . . . . . 150 PHE CA . 51950 1 421 . 1 . 1 150 150 PHE N N 15 123.35 . . . . . . . . 150 PHE N . 51950 1 422 . 1 . 1 151 151 VAL H H 1 8.02 . . . . . . . . 151 VAL H . 51950 1 423 . 1 . 1 151 151 VAL CA C 13 60.63 . . . . . . . . 151 VAL CA . 51950 1 424 . 1 . 1 151 151 VAL N N 15 122.59 . . . . . . . . 151 VAL N . 51950 1 425 . 1 . 1 152 152 SER H H 1 8.4 . . . . . . . . 152 SER H . 51950 1 426 . 1 . 1 152 152 SER CA C 13 57.91 . . . . . . . . 152 SER CA . 51950 1 427 . 1 . 1 152 152 SER N N 15 118.92 . . . . . . . . 152 SER N . 51950 1 428 . 1 . 1 153 153 SER H H 1 7.99 . . . . . . . . 153 SER H . 51950 1 429 . 1 . 1 153 153 SER CA C 13 59.25 . . . . . . . . 153 SER CA . 51950 1 430 . 1 . 1 153 153 SER N N 15 122.77 . . . . . . . . 153 SER N . 51950 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51950 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name IL1b_V47A_309K _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 3 '3D HNCA' . . . 51950 2 4 '2D 1H-15N HSQC' . . . 51950 2 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 . . 51950 2 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 5 5 SER H H 1 8.180 . . . . . . . . 5 SER H . 51950 2 2 . 1 . 1 5 5 SER CA C 13 56.316 . . . . . . . . 5 SER CA . 51950 2 3 . 1 . 1 5 5 SER N N 15 117.182 . . . . . . . . 5 SER N . 51950 2 4 . 1 . 1 6 6 LEU H H 1 8.988 . . . . . . . . 6 LEU H . 51950 2 5 . 1 . 1 6 6 LEU CA C 13 53.293 . . . . . . . . 6 LEU CA . 51950 2 6 . 1 . 1 6 6 LEU N N 15 122.708 . . . . . . . . 6 LEU N . 51950 2 7 . 1 . 1 7 7 ASN H H 1 8.751 . . . . . . . . 7 ASN H . 51950 2 8 . 1 . 1 7 7 ASN CA C 13 51.099 . . . . . . . . 7 ASN CA . 51950 2 9 . 1 . 1 7 7 ASN N N 15 121.331 . . . . . . . . 7 ASN N . 51950 2 10 . 1 . 1 8 8 CYS H H 1 9.556 . . . . . . . . 8 CYS H . 51950 2 11 . 1 . 1 8 8 CYS CA C 13 55.013 . . . . . . . . 8 CYS CA . 51950 2 12 . 1 . 1 8 8 CYS N N 15 118.270 . . . . . . . . 8 CYS N . 51950 2 13 . 1 . 1 9 9 THR H H 1 8.923 . . . . . . . . 9 THR H . 51950 2 14 . 1 . 1 9 9 THR CA C 13 59.124 . . . . . . . . 9 THR CA . 51950 2 15 . 1 . 1 9 9 THR N N 15 109.766 . . . . . . . . 9 THR N . 51950 2 16 . 1 . 1 10 10 LEU H H 1 9.369 . . . . . . . . 10 LEU H . 51950 2 17 . 1 . 1 10 10 LEU CA C 13 52.893 . . . . . . . . 10 LEU CA . 51950 2 18 . 1 . 1 10 10 LEU N N 15 120.803 . . . . . . . . 10 LEU N . 51950 2 19 . 1 . 1 11 11 ARG H H 1 8.567 . . . . . . . . 11 ARG H . 51950 2 20 . 1 . 1 11 11 ARG CA C 13 53.431 . . . . . . . . 11 ARG CA . 51950 2 21 . 1 . 1 11 11 ARG N N 15 119.881 . . . . . . . . 11 ARG N . 51950 2 22 . 1 . 1 12 12 ASP H H 1 8.789 . . . . . . . . 12 ASP H . 51950 2 23 . 1 . 1 12 12 ASP CA C 13 52.515 . . . . . . . . 12 ASP CA . 51950 2 24 . 1 . 1 12 12 ASP N N 15 121.830 . . . . . . . . 12 ASP N . 51950 2 25 . 1 . 1 13 13 SER H H 1 7.439 . . . . . . . . 13 SER H . 51950 2 26 . 1 . 1 13 13 SER CA C 13 59.524 . . . . . . . . 13 SER CA . 51950 2 27 . 1 . 1 13 13 SER N N 15 114.514 . . . . . . . . 13 SER N . 51950 2 28 . 1 . 1 14 14 GLN H H 1 8.068 . . . . . . . . 14 GLN H . 51950 2 29 . 1 . 1 14 14 GLN CA C 13 54.484 . . . . . . . . 14 GLN CA . 51950 2 30 . 1 . 1 14 14 GLN N N 15 120.954 . . . . . . . . 14 GLN N . 51950 2 31 . 1 . 1 15 15 GLN H H 1 8.313 . . . . . . . . 15 GLN H . 51950 2 32 . 1 . 1 15 15 GLN CA C 13 56.749 . . . . . . . . 15 GLN CA . 51950 2 33 . 1 . 1 15 15 GLN N N 15 110.274 . . . . . . . . 15 GLN N . 51950 2 34 . 1 . 1 16 16 LYS H H 1 8.434 . . . . . . . . 16 LYS H . 51950 2 35 . 1 . 1 16 16 LYS CA C 13 58.149 . . . . . . . . 16 LYS CA . 51950 2 36 . 1 . 1 16 16 LYS N N 15 120.528 . . . . . . . . 16 LYS N . 51950 2 37 . 1 . 1 17 17 SER H H 1 8.395 . . . . . . . . 17 SER H . 51950 2 38 . 1 . 1 17 17 SER CA C 13 58.617 . . . . . . . . 17 SER CA . 51950 2 39 . 1 . 1 17 17 SER N N 15 119.831 . . . . . . . . 17 SER N . 51950 2 40 . 1 . 1 18 18 LEU H H 1 8.752 . . . . . . . . 18 LEU H . 51950 2 41 . 1 . 1 18 18 LEU CA C 13 54.028 . . . . . . . . 18 LEU CA . 51950 2 42 . 1 . 1 18 18 LEU N N 15 122.432 . . . . . . . . 18 LEU N . 51950 2 43 . 1 . 1 19 19 VAL H H 1 8.777 . . . . . . . . 19 VAL H . 51950 2 44 . 1 . 1 19 19 VAL CA C 13 58.389 . . . . . . . . 19 VAL CA . 51950 2 45 . 1 . 1 19 19 VAL N N 15 115.952 . . . . . . . . 19 VAL N . 51950 2 46 . 1 . 1 20 20 MET H H 1 8.665 . . . . . . . . 20 MET H . 51950 2 47 . 1 . 1 20 20 MET CA C 13 54.848 . . . . . . . . 20 MET CA . 51950 2 48 . 1 . 1 20 20 MET N N 15 121.090 . . . . . . . . 20 MET N . 51950 2 49 . 1 . 1 21 21 SER H H 1 8.587 . . . . . . . . 21 SER H . 51950 2 50 . 1 . 1 21 21 SER CA C 13 56.211 . . . . . . . . 21 SER CA . 51950 2 51 . 1 . 1 21 21 SER N N 15 120.254 . . . . . . . . 21 SER N . 51950 2 52 . 1 . 1 22 22 GLY H H 1 8.077 . . . . . . . . 22 GLY H . 51950 2 53 . 1 . 1 22 22 GLY CA C 13 43.794 . . . . . . . . 22 GLY CA . 51950 2 54 . 1 . 1 22 22 GLY N N 15 111.827 . . . . . . . . 22 GLY N . 51950 2 55 . 1 . 1 24 24 TYR H H 1 7.979 . . . . . . . . 24 TYR H . 51950 2 56 . 1 . 1 24 24 TYR CA C 13 55.299 . . . . . . . . 24 TYR CA . 51950 2 57 . 1 . 1 24 24 TYR N N 15 110.719 . . . . . . . . 24 TYR N . 51950 2 58 . 1 . 1 25 25 GLU H H 1 7.167 . . . . . . . . 25 GLU H . 51950 2 59 . 1 . 1 25 25 GLU CA C 13 55.185 . . . . . . . . 25 GLU CA . 51950 2 60 . 1 . 1 25 25 GLU N N 15 119.657 . . . . . . . . 25 GLU N . 51950 2 61 . 1 . 1 26 26 LEU H H 1 8.565 . . . . . . . . 26 LEU H . 51950 2 62 . 1 . 1 26 26 LEU CA C 13 52.288 . . . . . . . . 26 LEU CA . 51950 2 63 . 1 . 1 26 26 LEU N N 15 123.092 . . . . . . . . 26 LEU N . 51950 2 64 . 1 . 1 27 27 LYS H H 1 9.158 . . . . . . . . 27 LYS H . 51950 2 65 . 1 . 1 27 27 LYS CA C 13 54.308 . . . . . . . . 27 LYS CA . 51950 2 66 . 1 . 1 27 27 LYS N N 15 119.698 . . . . . . . . 27 LYS N . 51950 2 67 . 1 . 1 28 28 ALA H H 1 7.476 . . . . . . . . 28 ALA H . 51950 2 68 . 1 . 1 28 28 ALA CA C 13 48.780 . . . . . . . . 28 ALA CA . 51950 2 69 . 1 . 1 28 28 ALA N N 15 119.166 . . . . . . . . 28 ALA N . 51950 2 70 . 1 . 1 29 29 LEU H H 1 9.411 . . . . . . . . 29 LEU H . 51950 2 71 . 1 . 1 29 29 LEU CA C 13 54.648 . . . . . . . . 29 LEU CA . 51950 2 72 . 1 . 1 29 29 LEU N N 15 126.294 . . . . . . . . 29 LEU N . 51950 2 73 . 1 . 1 30 30 HIS H H 1 9.975 . . . . . . . . 30 HIS H . 51950 2 74 . 1 . 1 30 30 HIS CA C 13 57.998 . . . . . . . . 30 HIS CA . 51950 2 75 . 1 . 1 30 30 HIS N N 15 122.884 . . . . . . . . 30 HIS N . 51950 2 76 . 1 . 1 31 31 LEU H H 1 8.360 . . . . . . . . 31 LEU H . 51950 2 77 . 1 . 1 31 31 LEU CA C 13 52.904 . . . . . . . . 31 LEU CA . 51950 2 78 . 1 . 1 31 31 LEU N N 15 126.355 . . . . . . . . 31 LEU N . 51950 2 79 . 1 . 1 32 32 GLN H H 1 8.830 . . . . . . . . 32 GLN H . 51950 2 80 . 1 . 1 32 32 GLN CA C 13 54.079 . . . . . . . . 32 GLN CA . 51950 2 81 . 1 . 1 32 32 GLN N N 15 120.232 . . . . . . . . 32 GLN N . 51950 2 82 . 1 . 1 35 35 ASP H H 1 7.927 . . . . . . . . 35 ASP H . 51950 2 83 . 1 . 1 35 35 ASP CA C 13 54.565 . . . . . . . . 35 ASP CA . 51950 2 84 . 1 . 1 35 35 ASP N N 15 119.036 . . . . . . . . 35 ASP N . 51950 2 85 . 1 . 1 36 36 MET H H 1 7.656 . . . . . . . . 36 MET H . 51950 2 86 . 1 . 1 36 36 MET CA C 13 56.849 . . . . . . . . 36 MET CA . 51950 2 87 . 1 . 1 36 36 MET N N 15 118.382 . . . . . . . . 36 MET N . 51950 2 88 . 1 . 1 37 37 GLU H H 1 8.034 . . . . . . . . 37 GLU H . 51950 2 89 . 1 . 1 37 37 GLU CA C 13 57.134 . . . . . . . . 37 GLU CA . 51950 2 90 . 1 . 1 37 37 GLU N N 15 117.726 . . . . . . . . 37 GLU N . 51950 2 91 . 1 . 1 38 38 GLN H H 1 7.900 . . . . . . . . 38 GLN H . 51950 2 92 . 1 . 1 38 38 GLN CA C 13 55.621 . . . . . . . . 38 GLN CA . 51950 2 93 . 1 . 1 38 38 GLN N N 15 117.021 . . . . . . . . 38 GLN N . 51950 2 94 . 1 . 1 39 39 GLN H H 1 7.498 . . . . . . . . 39 GLN H . 51950 2 95 . 1 . 1 39 39 GLN CA C 13 55.729 . . . . . . . . 39 GLN CA . 51950 2 96 . 1 . 1 39 39 GLN N N 15 117.529 . . . . . . . . 39 GLN N . 51950 2 97 . 1 . 1 40 40 VAL H H 1 8.262 . . . . . . . . 40 VAL H . 51950 2 98 . 1 . 1 40 40 VAL CA C 13 61.515 . . . . . . . . 40 VAL CA . 51950 2 99 . 1 . 1 40 40 VAL N N 15 122.970 . . . . . . . . 40 VAL N . 51950 2 100 . 1 . 1 41 41 VAL H H 1 7.664 . . . . . . . . 41 VAL H . 51950 2 101 . 1 . 1 41 41 VAL CA C 13 61.004 . . . . . . . . 41 VAL CA . 51950 2 102 . 1 . 1 41 41 VAL N N 15 124.144 . . . . . . . . 41 VAL N . 51950 2 103 . 1 . 1 42 42 PHE H H 1 9.575 . . . . . . . . 42 PHE H . 51950 2 104 . 1 . 1 42 42 PHE CA C 13 56.600 . . . . . . . . 42 PHE CA . 51950 2 105 . 1 . 1 42 42 PHE N N 15 127.542 . . . . . . . . 42 PHE N . 51950 2 106 . 1 . 1 43 43 SER H H 1 9.166 . . . . . . . . 43 SER H . 51950 2 107 . 1 . 1 43 43 SER CA C 13 55.857 . . . . . . . . 43 SER CA . 51950 2 108 . 1 . 1 43 43 SER N N 15 116.076 . . . . . . . . 43 SER N . 51950 2 109 . 1 . 1 44 44 MET H H 1 9.491 . . . . . . . . 44 MET H . 51950 2 110 . 1 . 1 44 44 MET CA C 13 53.528 . . . . . . . . 44 MET CA . 51950 2 111 . 1 . 1 44 44 MET N N 15 131.262 . . . . . . . . 44 MET N . 51950 2 112 . 1 . 1 45 45 SER H H 1 8.851 . . . . . . . . 45 SER H . 51950 2 113 . 1 . 1 45 45 SER CA C 13 55.513 . . . . . . . . 45 SER CA . 51950 2 114 . 1 . 1 45 45 SER N N 15 120.772 . . . . . . . . 45 SER N . 51950 2 115 . 1 . 1 46 46 PHE H H 1 8.263 . . . . . . . . 46 PHE H . 51950 2 116 . 1 . 1 46 46 PHE CA C 13 57.867 . . . . . . . . 46 PHE CA . 51950 2 117 . 1 . 1 46 46 PHE N N 15 120.745 . . . . . . . . 46 PHE N . 51950 2 118 . 1 . 1 47 47 ALA H H 1 8.386 . . . . . . . . 47 ALA H . 51950 2 119 . 1 . 1 47 47 ALA CA C 13 49.987 . . . . . . . . 47 ALA CA . 51950 2 120 . 1 . 1 47 47 ALA N N 15 128.790 . . . . . . . . 47 ALA N . 51950 2 121 . 1 . 1 48 48 GLN H H 1 8.144 . . . . . . . . 48 GLN H . 51950 2 122 . 1 . 1 48 48 GLN CA C 13 55.286 . . . . . . . . 48 GLN CA . 51950 2 123 . 1 . 1 48 48 GLN N N 15 119.774 . . . . . . . . 48 GLN N . 51950 2 124 . 1 . 1 55 55 LYS H H 1 7.595 . . . . . . . . 55 LYS H . 51950 2 125 . 1 . 1 55 55 LYS CA C 13 54.819 . . . . . . . . 55 LYS CA . 51950 2 126 . 1 . 1 55 55 LYS N N 15 118.846 . . . . . . . . 55 LYS N . 51950 2 127 . 1 . 1 56 56 ILE H H 1 8.373 . . . . . . . . 56 ILE H . 51950 2 128 . 1 . 1 56 56 ILE CA C 13 56.756 . . . . . . . . 56 ILE CA . 51950 2 129 . 1 . 1 56 56 ILE N N 15 122.997 . . . . . . . . 56 ILE N . 51950 2 130 . 1 . 1 59 59 ALA H H 1 8.764 . . . . . . . . 59 ALA H . 51950 2 131 . 1 . 1 59 59 ALA CA C 13 49.955 . . . . . . . . 59 ALA CA . 51950 2 132 . 1 . 1 59 59 ALA N N 15 121.212 . . . . . . . . 59 ALA N . 51950 2 133 . 1 . 1 60 60 LEU H H 1 10.474 . . . . . . . . 60 LEU H . 51950 2 134 . 1 . 1 60 60 LEU CA C 13 53.168 . . . . . . . . 60 LEU CA . 51950 2 135 . 1 . 1 60 60 LEU N N 15 123.959 . . . . . . . . 60 LEU N . 51950 2 136 . 1 . 1 61 61 GLY H H 1 8.164 . . . . . . . . 61 GLY H . 51950 2 137 . 1 . 1 61 61 GLY CA C 13 42.018 . . . . . . . . 61 GLY CA . 51950 2 138 . 1 . 1 61 61 GLY N N 15 110.113 . . . . . . . . 61 GLY N . 51950 2 139 . 1 . 1 62 62 LEU H H 1 8.231 . . . . . . . . 62 LEU H . 51950 2 140 . 1 . 1 62 62 LEU CA C 13 53.928 . . . . . . . . 62 LEU CA . 51950 2 141 . 1 . 1 62 62 LEU N N 15 121.561 . . . . . . . . 62 LEU N . 51950 2 142 . 1 . 1 65 65 LYS H H 1 7.532 . . . . . . . . 65 LYS H . 51950 2 143 . 1 . 1 65 65 LYS CA C 13 54.197 . . . . . . . . 65 LYS CA . 51950 2 144 . 1 . 1 65 65 LYS N N 15 115.312 . . . . . . . . 65 LYS N . 51950 2 145 . 1 . 1 67 67 LEU H H 1 6.798 . . . . . . . . 67 LEU H . 51950 2 146 . 1 . 1 67 67 LEU CA C 13 52.162 . . . . . . . . 67 LEU CA . 51950 2 147 . 1 . 1 67 67 LEU N N 15 115.761 . . . . . . . . 67 LEU N . 51950 2 148 . 1 . 1 68 68 TYR H H 1 9.141 . . . . . . . . 68 TYR H . 51950 2 149 . 1 . 1 68 68 TYR CA C 13 56.357 . . . . . . . . 68 TYR CA . 51950 2 150 . 1 . 1 68 68 TYR N N 15 121.573 . . . . . . . . 68 TYR N . 51950 2 151 . 1 . 1 69 69 LEU H H 1 8.402 . . . . . . . . 69 LEU H . 51950 2 152 . 1 . 1 69 69 LEU CA C 13 56.004 . . . . . . . . 69 LEU CA . 51950 2 153 . 1 . 1 69 69 LEU N N 15 121.857 . . . . . . . . 69 LEU N . 51950 2 154 . 1 . 1 70 70 SER H H 1 9.125 . . . . . . . . 70 SER H . 51950 2 155 . 1 . 1 70 70 SER CA C 13 55.241 . . . . . . . . 70 SER CA . 51950 2 156 . 1 . 1 70 70 SER N N 15 116.186 . . . . . . . . 70 SER N . 51950 2 157 . 1 . 1 71 71 CYS H H 1 8.384 . . . . . . . . 71 CYS H . 51950 2 158 . 1 . 1 71 71 CYS CA C 13 56.011 . . . . . . . . 71 CYS CA . 51950 2 159 . 1 . 1 71 71 CYS N N 15 119.925 . . . . . . . . 71 CYS N . 51950 2 160 . 1 . 1 72 72 VAL H H 1 8.768 . . . . . . . . 72 VAL H . 51950 2 161 . 1 . 1 72 72 VAL CA C 13 57.979 . . . . . . . . 72 VAL CA . 51950 2 162 . 1 . 1 72 72 VAL N N 15 117.212 . . . . . . . . 72 VAL N . 51950 2 163 . 1 . 1 73 73 LEU H H 1 8.497 . . . . . . . . 73 LEU H . 51950 2 164 . 1 . 1 73 73 LEU CA C 13 53.723 . . . . . . . . 73 LEU CA . 51950 2 165 . 1 . 1 73 73 LEU N N 15 123.918 . . . . . . . . 73 LEU N . 51950 2 166 . 1 . 1 74 74 LYS H H 1 8.185 . . . . . . . . 74 LYS H . 51950 2 167 . 1 . 1 74 74 LYS CA C 13 54.970 . . . . . . . . 74 LYS CA . 51950 2 168 . 1 . 1 74 74 LYS N N 15 126.477 . . . . . . . . 74 LYS N . 51950 2 169 . 1 . 1 76 76 ASP H H 1 8.432 . . . . . . . . 76 ASP H . 51950 2 170 . 1 . 1 76 76 ASP CA C 13 55.167 . . . . . . . . 76 ASP CA . 51950 2 171 . 1 . 1 76 76 ASP N N 15 110.056 . . . . . . . . 76 ASP N . 51950 2 172 . 1 . 1 77 77 LYS H H 1 7.673 . . . . . . . . 77 LYS H . 51950 2 173 . 1 . 1 77 77 LYS CA C 13 52.313 . . . . . . . . 77 LYS CA . 51950 2 174 . 1 . 1 77 77 LYS N N 15 120.015 . . . . . . . . 77 LYS N . 51950 2 175 . 1 . 1 79 79 THR H H 1 8.770 . . . . . . . . 79 THR H . 51950 2 176 . 1 . 1 79 79 THR CA C 13 61.449 . . . . . . . . 79 THR CA . 51950 2 177 . 1 . 1 79 79 THR N N 15 119.891 . . . . . . . . 79 THR N . 51950 2 178 . 1 . 1 80 80 LEU H H 1 8.822 . . . . . . . . 80 LEU H . 51950 2 179 . 1 . 1 80 80 LEU CA C 13 53.235 . . . . . . . . 80 LEU CA . 51950 2 180 . 1 . 1 80 80 LEU N N 15 127.113 . . . . . . . . 80 LEU N . 51950 2 181 . 1 . 1 81 81 GLN H H 1 9.694 . . . . . . . . 81 GLN H . 51950 2 182 . 1 . 1 81 81 GLN CA C 13 52.862 . . . . . . . . 81 GLN CA . 51950 2 183 . 1 . 1 81 81 GLN N N 15 126.516 . . . . . . . . 81 GLN N . 51950 2 184 . 1 . 1 82 82 LEU H H 1 8.435 . . . . . . . . 82 LEU H . 51950 2 185 . 1 . 1 82 82 LEU CA C 13 53.615 . . . . . . . . 82 LEU CA . 51950 2 186 . 1 . 1 82 82 LEU N N 15 122.363 . . . . . . . . 82 LEU N . 51950 2 187 . 1 . 1 83 83 GLU H H 1 9.140 . . . . . . . . 83 GLU H . 51950 2 188 . 1 . 1 83 83 GLU CA C 13 54.073 . . . . . . . . 83 GLU CA . 51950 2 189 . 1 . 1 83 83 GLU N N 15 124.220 . . . . . . . . 83 GLU N . 51950 2 190 . 1 . 1 84 84 SER H H 1 8.671 . . . . . . . . 84 SER H . 51950 2 191 . 1 . 1 84 84 SER CA C 13 57.821 . . . . . . . . 84 SER CA . 51950 2 192 . 1 . 1 84 84 SER N N 15 121.549 . . . . . . . . 84 SER N . 51950 2 193 . 1 . 1 85 85 VAL H H 1 7.889 . . . . . . . . 85 VAL H . 51950 2 194 . 1 . 1 85 85 VAL CA C 13 57.736 . . . . . . . . 85 VAL CA . 51950 2 195 . 1 . 1 85 85 VAL N N 15 117.403 . . . . . . . . 85 VAL N . 51950 2 196 . 1 . 1 86 86 ASP H H 1 8.062 . . . . . . . . 86 ASP H . 51950 2 197 . 1 . 1 86 86 ASP CA C 13 50.276 . . . . . . . . 86 ASP CA . 51950 2 198 . 1 . 1 86 86 ASP N N 15 122.071 . . . . . . . . 86 ASP N . 51950 2 199 . 1 . 1 88 88 LYS H H 1 8.366 . . . . . . . . 88 LYS H . 51950 2 200 . 1 . 1 88 88 LYS CA C 13 57.116 . . . . . . . . 88 LYS CA . 51950 2 201 . 1 . 1 88 88 LYS N N 15 117.282 . . . . . . . . 88 LYS N . 51950 2 202 . 1 . 1 89 89 ASN H H 1 7.756 . . . . . . . . 89 ASN H . 51950 2 203 . 1 . 1 89 89 ASN CA C 13 52.048 . . . . . . . . 89 ASN CA . 51950 2 204 . 1 . 1 89 89 ASN N N 15 114.571 . . . . . . . . 89 ASN N . 51950 2 205 . 1 . 1 90 90 TYR H H 1 7.243 . . . . . . . . 90 TYR H . 51950 2 206 . 1 . 1 90 90 TYR CA C 13 55.623 . . . . . . . . 90 TYR CA . 51950 2 207 . 1 . 1 90 90 TYR N N 15 116.715 . . . . . . . . 90 TYR N . 51950 2 208 . 1 . 1 92 92 LYS H H 1 7.263 . . . . . . . . 92 LYS H . 51950 2 209 . 1 . 1 92 92 LYS CA C 13 54.077 . . . . . . . . 92 LYS CA . 51950 2 210 . 1 . 1 92 92 LYS N N 15 117.207 . . . . . . . . 92 LYS N . 51950 2 211 . 1 . 1 94 94 LYS H H 1 7.915 . . . . . . . . 94 LYS H . 51950 2 212 . 1 . 1 94 94 LYS CA C 13 53.788 . . . . . . . . 94 LYS CA . 51950 2 213 . 1 . 1 94 94 LYS N N 15 119.162 . . . . . . . . 94 LYS N . 51950 2 214 . 1 . 1 95 95 MET H H 1 7.728 . . . . . . . . 95 MET H . 51950 2 215 . 1 . 1 95 95 MET CA C 13 53.218 . . . . . . . . 95 MET CA . 51950 2 216 . 1 . 1 95 95 MET N N 15 122.735 . . . . . . . . 95 MET N . 51950 2 217 . 1 . 1 96 96 GLU H H 1 9.120 . . . . . . . . 96 GLU H . 51950 2 218 . 1 . 1 96 96 GLU CA C 13 58.693 . . . . . . . . 96 GLU CA . 51950 2 219 . 1 . 1 96 96 GLU N N 15 122.761 . . . . . . . . 96 GLU N . 51950 2 220 . 1 . 1 97 97 LYS H H 1 8.162 . . . . . . . . 97 LYS H . 51950 2 221 . 1 . 1 97 97 LYS CA C 13 59.124 . . . . . . . . 97 LYS CA . 51950 2 222 . 1 . 1 97 97 LYS N N 15 121.819 . . . . . . . . 97 LYS N . 51950 2 223 . 1 . 1 98 98 ARG H H 1 7.870 . . . . . . . . 98 ARG H . 51950 2 224 . 1 . 1 98 98 ARG CA C 13 57.504 . . . . . . . . 98 ARG CA . 51950 2 225 . 1 . 1 98 98 ARG N N 15 114.201 . . . . . . . . 98 ARG N . 51950 2 226 . 1 . 1 99 99 PHE H H 1 7.812 . . . . . . . . 99 PHE H . 51950 2 227 . 1 . 1 99 99 PHE CA C 13 56.864 . . . . . . . . 99 PHE CA . 51950 2 228 . 1 . 1 99 99 PHE N N 15 116.642 . . . . . . . . 99 PHE N . 51950 2 229 . 1 . 1 100 100 VAL H H 1 7.383 . . . . . . . . 100 VAL H . 51950 2 230 . 1 . 1 100 100 VAL CA C 13 62.426 . . . . . . . . 100 VAL CA . 51950 2 231 . 1 . 1 100 100 VAL N N 15 117.847 . . . . . . . . 100 VAL N . 51950 2 232 . 1 . 1 101 101 PHE H H 1 9.806 . . . . . . . . 101 PHE H . 51950 2 233 . 1 . 1 101 101 PHE CA C 13 55.191 . . . . . . . . 101 PHE CA . 51950 2 234 . 1 . 1 101 101 PHE N N 15 127.177 . . . . . . . . 101 PHE N . 51950 2 235 . 1 . 1 102 102 ASN H H 1 10.376 . . . . . . . . 102 ASN H . 51950 2 236 . 1 . 1 102 102 ASN CA C 13 51.599 . . . . . . . . 102 ASN CA . 51950 2 237 . 1 . 1 102 102 ASN N N 15 121.548 . . . . . . . . 102 ASN N . 51950 2 238 . 1 . 1 103 103 LYS H H 1 9.260 . . . . . . . . 103 LYS H . 51950 2 239 . 1 . 1 103 103 LYS CA C 13 55.342 . . . . . . . . 103 LYS CA . 51950 2 240 . 1 . 1 103 103 LYS N N 15 128.053 . . . . . . . . 103 LYS N . 51950 2 241 . 1 . 1 104 104 ILE H H 1 9.155 . . . . . . . . 104 ILE H . 51950 2 242 . 1 . 1 104 104 ILE CA C 13 60.047 . . . . . . . . 104 ILE CA . 51950 2 243 . 1 . 1 104 104 ILE N N 15 133.504 . . . . . . . . 104 ILE N . 51950 2 244 . 1 . 1 105 105 GLU H H 1 8.398 . . . . . . . . 105 GLU H . 51950 2 245 . 1 . 1 105 105 GLU CA C 13 54.193 . . . . . . . . 105 GLU CA . 51950 2 246 . 1 . 1 105 105 GLU N N 15 127.456 . . . . . . . . 105 GLU N . 51950 2 247 . 1 . 1 106 106 ILE H H 1 8.550 . . . . . . . . 106 ILE H . 51950 2 248 . 1 . 1 106 106 ILE CA C 13 58.990 . . . . . . . . 106 ILE CA . 51950 2 249 . 1 . 1 106 106 ILE N N 15 125.972 . . . . . . . . 106 ILE N . 51950 2 250 . 1 . 1 109 109 LYS H H 1 7.959 . . . . . . . . 109 LYS H . 51950 2 251 . 1 . 1 109 109 LYS CA C 13 54.302 . . . . . . . . 109 LYS CA . 51950 2 252 . 1 . 1 109 109 LYS N N 15 120.302 . . . . . . . . 109 LYS N . 51950 2 253 . 1 . 1 110 110 LEU H H 1 9.288 . . . . . . . . 110 LEU H . 51950 2 254 . 1 . 1 110 110 LEU CA C 13 53.049 . . . . . . . . 110 LEU CA . 51950 2 255 . 1 . 1 110 110 LEU N N 15 122.150 . . . . . . . . 110 LEU N . 51950 2 256 . 1 . 1 111 111 GLU H H 1 8.572 . . . . . . . . 111 GLU H . 51950 2 257 . 1 . 1 111 111 GLU CA C 13 53.418 . . . . . . . . 111 GLU CA . 51950 2 258 . 1 . 1 111 111 GLU N N 15 118.862 . . . . . . . . 111 GLU N . 51950 2 259 . 1 . 1 112 112 PHE H H 1 10.274 . . . . . . . . 112 PHE H . 51950 2 260 . 1 . 1 112 112 PHE CA C 13 55.593 . . . . . . . . 112 PHE CA . 51950 2 261 . 1 . 1 112 112 PHE N N 15 119.720 . . . . . . . . 112 PHE N . 51950 2 262 . 1 . 1 113 113 GLU H H 1 8.712 . . . . . . . . 113 GLU H . 51950 2 263 . 1 . 1 113 113 GLU CA C 13 52.575 . . . . . . . . 113 GLU CA . 51950 2 264 . 1 . 1 113 113 GLU N N 15 126.081 . . . . . . . . 113 GLU N . 51950 2 265 . 1 . 1 114 114 SER H H 1 9.114 . . . . . . . . 114 SER H . 51950 2 266 . 1 . 1 114 114 SER CA C 13 58.573 . . . . . . . . 114 SER CA . 51950 2 267 . 1 . 1 114 114 SER N N 15 122.091 . . . . . . . . 114 SER N . 51950 2 268 . 1 . 1 115 115 ALA H H 1 8.076 . . . . . . . . 115 ALA H . 51950 2 269 . 1 . 1 115 115 ALA CA C 13 52.871 . . . . . . . . 115 ALA CA . 51950 2 270 . 1 . 1 115 115 ALA N N 15 128.457 . . . . . . . . 115 ALA N . 51950 2 271 . 1 . 1 116 116 GLN H H 1 7.862 . . . . . . . . 116 GLN H . 51950 2 272 . 1 . 1 116 116 GLN CA C 13 55.981 . . . . . . . . 116 GLN CA . 51950 2 273 . 1 . 1 116 116 GLN N N 15 117.173 . . . . . . . . 116 GLN N . 51950 2 274 . 1 . 1 117 117 PHE H H 1 7.349 . . . . . . . . 117 PHE H . 51950 2 275 . 1 . 1 117 117 PHE CA C 13 52.449 . . . . . . . . 117 PHE CA . 51950 2 276 . 1 . 1 117 117 PHE N N 15 117.062 . . . . . . . . 117 PHE N . 51950 2 277 . 1 . 1 119 119 ASN H H 1 10.301 . . . . . . . . 119 ASN H . 51950 2 278 . 1 . 1 119 119 ASN CA C 13 54.859 . . . . . . . . 119 ASN CA . 51950 2 279 . 1 . 1 119 119 ASN N N 15 114.455 . . . . . . . . 119 ASN N . 51950 2 280 . 1 . 1 120 120 TRP H H 1 8.041 . . . . . . . . 120 TRP H . 51950 2 281 . 1 . 1 120 120 TRP CA C 13 56.388 . . . . . . . . 120 TRP CA . 51950 2 282 . 1 . 1 120 120 TRP N N 15 119.527 . . . . . . . . 120 TRP N . 51950 2 283 . 1 . 1 121 121 TYR H H 1 9.383 . . . . . . . . 121 TYR H . 51950 2 284 . 1 . 1 121 121 TYR CA C 13 56.040 . . . . . . . . 121 TYR CA . 51950 2 285 . 1 . 1 121 121 TYR N N 15 119.472 . . . . . . . . 121 TYR N . 51950 2 286 . 1 . 1 122 122 ILE H H 1 8.674 . . . . . . . . 122 ILE H . 51950 2 287 . 1 . 1 122 122 ILE CA C 13 65.277 . . . . . . . . 122 ILE CA . 51950 2 288 . 1 . 1 122 122 ILE N N 15 125.086 . . . . . . . . 122 ILE N . 51950 2 289 . 1 . 1 123 123 SER H H 1 8.947 . . . . . . . . 123 SER H . 51950 2 290 . 1 . 1 123 123 SER CA C 13 56.595 . . . . . . . . 123 SER CA . 51950 2 291 . 1 . 1 123 123 SER N N 15 122.399 . . . . . . . . 123 SER N . 51950 2 292 . 1 . 1 124 124 THR H H 1 9.019 . . . . . . . . 124 THR H . 51950 2 293 . 1 . 1 124 124 THR CA C 13 58.001 . . . . . . . . 124 THR CA . 51950 2 294 . 1 . 1 124 124 THR N N 15 110.190 . . . . . . . . 124 THR N . 51950 2 295 . 1 . 1 125 125 SER H H 1 9.511 . . . . . . . . 125 SER H . 51950 2 296 . 1 . 1 125 125 SER CA C 13 56.211 . . . . . . . . 125 SER CA . 51950 2 297 . 1 . 1 125 125 SER N N 15 114.010 . . . . . . . . 125 SER N . 51950 2 298 . 1 . 1 126 126 GLN H H 1 8.921 . . . . . . . . 126 GLN H . 51950 2 299 . 1 . 1 126 126 GLN CA C 13 57.757 . . . . . . . . 126 GLN CA . 51950 2 300 . 1 . 1 126 126 GLN N N 15 122.329 . . . . . . . . 126 GLN N . 51950 2 301 . 1 . 1 127 127 ALA H H 1 8.146 . . . . . . . . 127 ALA H . 51950 2 302 . 1 . 1 127 127 ALA CA C 13 50.635 . . . . . . . . 127 ALA CA . 51950 2 303 . 1 . 1 127 127 ALA N N 15 121.190 . . . . . . . . 127 ALA N . 51950 2 304 . 1 . 1 128 128 GLU H H 1 8.484 . . . . . . . . 128 GLU H . 51950 2 305 . 1 . 1 128 128 GLU CA C 13 55.975 . . . . . . . . 128 GLU CA . 51950 2 306 . 1 . 1 128 128 GLU N N 15 117.713 . . . . . . . . 128 GLU N . 51950 2 307 . 1 . 1 129 129 ASN H H 1 8.117 . . . . . . . . 129 ASN H . 51950 2 308 . 1 . 1 129 129 ASN CA C 13 53.973 . . . . . . . . 129 ASN CA . 51950 2 309 . 1 . 1 129 129 ASN N N 15 113.632 . . . . . . . . 129 ASN N . 51950 2 310 . 1 . 1 130 130 MET H H 1 8.836 . . . . . . . . 130 MET H . 51950 2 311 . 1 . 1 130 130 MET CA C 13 51.096 . . . . . . . . 130 MET CA . 51950 2 312 . 1 . 1 130 130 MET N N 15 118.041 . . . . . . . . 130 MET N . 51950 2 313 . 1 . 1 132 132 VAL H H 1 8.012 . . . . . . . . 132 VAL H . 51950 2 314 . 1 . 1 132 132 VAL CA C 13 62.167 . . . . . . . . 132 VAL CA . 51950 2 315 . 1 . 1 132 132 VAL N N 15 125.726 . . . . . . . . 132 VAL N . 51950 2 316 . 1 . 1 133 133 PHE H H 1 8.738 . . . . . . . . 133 PHE H . 51950 2 317 . 1 . 1 133 133 PHE CA C 13 54.801 . . . . . . . . 133 PHE CA . 51950 2 318 . 1 . 1 133 133 PHE N N 15 124.827 . . . . . . . . 133 PHE N . 51950 2 319 . 1 . 1 134 134 LEU H H 1 8.621 . . . . . . . . 134 LEU H . 51950 2 320 . 1 . 1 134 134 LEU CA C 13 52.556 . . . . . . . . 134 LEU CA . 51950 2 321 . 1 . 1 134 134 LEU N N 15 120.151 . . . . . . . . 134 LEU N . 51950 2 322 . 1 . 1 135 135 GLY H H 1 9.318 . . . . . . . . 135 GLY H . 51950 2 323 . 1 . 1 135 135 GLY CA C 13 44.139 . . . . . . . . 135 GLY CA . 51950 2 324 . 1 . 1 135 135 GLY N N 15 114.906 . . . . . . . . 135 GLY N . 51950 2 325 . 1 . 1 136 136 GLY H H 1 8.371 . . . . . . . . 136 GLY H . 51950 2 326 . 1 . 1 136 136 GLY CA C 13 43.382 . . . . . . . . 136 GLY CA . 51950 2 327 . 1 . 1 136 136 GLY N N 15 110.172 . . . . . . . . 136 GLY N . 51950 2 328 . 1 . 1 137 137 THR H H 1 7.293 . . . . . . . . 137 THR H . 51950 2 329 . 1 . 1 137 137 THR CA C 13 60.402 . . . . . . . . 137 THR CA . 51950 2 330 . 1 . 1 137 137 THR N N 15 112.510 . . . . . . . . 137 THR N . 51950 2 331 . 1 . 1 140 140 GLY H H 1 8.188 . . . . . . . . 140 GLY H . 51950 2 332 . 1 . 1 140 140 GLY CA C 13 43.884 . . . . . . . . 140 GLY CA . 51950 2 333 . 1 . 1 140 140 GLY N N 15 109.792 . . . . . . . . 140 GLY N . 51950 2 334 . 1 . 1 142 142 ASP H H 1 7.676 . . . . . . . . 142 ASP H . 51950 2 335 . 1 . 1 142 142 ASP CA C 13 53.661 . . . . . . . . 142 ASP CA . 51950 2 336 . 1 . 1 142 142 ASP N N 15 119.082 . . . . . . . . 142 ASP N . 51950 2 337 . 1 . 1 143 143 ILE H H 1 9.211 . . . . . . . . 143 ILE H . 51950 2 338 . 1 . 1 143 143 ILE CA C 13 60.985 . . . . . . . . 143 ILE CA . 51950 2 339 . 1 . 1 143 143 ILE N N 15 126.170 . . . . . . . . 143 ILE N . 51950 2 340 . 1 . 1 144 144 THR H H 1 8.020 . . . . . . . . 144 THR H . 51950 2 341 . 1 . 1 144 144 THR CA C 13 59.592 . . . . . . . . 144 THR CA . 51950 2 342 . 1 . 1 144 144 THR N N 15 111.804 . . . . . . . . 144 THR N . 51950 2 343 . 1 . 1 145 145 ASP H H 1 7.730 . . . . . . . . 145 ASP H . 51950 2 344 . 1 . 1 145 145 ASP CA C 13 51.133 . . . . . . . . 145 ASP CA . 51950 2 345 . 1 . 1 145 145 ASP N N 15 119.475 . . . . . . . . 145 ASP N . 51950 2 346 . 1 . 1 146 146 PHE H H 1 9.230 . . . . . . . . 146 PHE H . 51950 2 347 . 1 . 1 146 146 PHE CA C 13 56.065 . . . . . . . . 146 PHE CA . 51950 2 348 . 1 . 1 146 146 PHE N N 15 116.917 . . . . . . . . 146 PHE N . 51950 2 349 . 1 . 1 147 147 THR H H 1 9.554 . . . . . . . . 147 THR H . 51950 2 350 . 1 . 1 147 147 THR CA C 13 59.900 . . . . . . . . 147 THR CA . 51950 2 351 . 1 . 1 147 147 THR N N 15 110.073 . . . . . . . . 147 THR N . 51950 2 352 . 1 . 1 148 148 MET H H 1 8.614 . . . . . . . . 148 MET H . 51950 2 353 . 1 . 1 148 148 MET CA C 13 53.074 . . . . . . . . 148 MET CA . 51950 2 354 . 1 . 1 148 148 MET N N 15 121.531 . . . . . . . . 148 MET N . 51950 2 355 . 1 . 1 149 149 GLN H H 1 8.361 . . . . . . . . 149 GLN H . 51950 2 356 . 1 . 1 149 149 GLN CA C 13 53.576 . . . . . . . . 149 GLN CA . 51950 2 357 . 1 . 1 149 149 GLN N N 15 123.824 . . . . . . . . 149 GLN N . 51950 2 358 . 1 . 1 150 150 PHE H H 1 8.713 . . . . . . . . 150 PHE H . 51950 2 359 . 1 . 1 150 150 PHE CA C 13 57.855 . . . . . . . . 150 PHE CA . 51950 2 360 . 1 . 1 150 150 PHE N N 15 123.657 . . . . . . . . 150 PHE N . 51950 2 361 . 1 . 1 151 151 VAL H H 1 8.032 . . . . . . . . 151 VAL H . 51950 2 362 . 1 . 1 151 151 VAL CA C 13 60.740 . . . . . . . . 151 VAL CA . 51950 2 363 . 1 . 1 151 151 VAL N N 15 122.495 . . . . . . . . 151 VAL N . 51950 2 364 . 1 . 1 153 153 SER H H 1 7.968 . . . . . . . . 153 SER H . 51950 2 365 . 1 . 1 153 153 SER CA C 13 59.302 . . . . . . . . 153 SER CA . 51950 2 366 . 1 . 1 153 153 SER N N 15 122.871 . . . . . . . . 153 SER N . 51950 2 stop_ save_