data_51919 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51919 _Entry.Title ; 1H, 13C, 15N chemical shifts of human IL-1b at pH 7.4 and 309 K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-04-17 _Entry.Accession_date 2023-04-17 _Entry.Last_release_date 2023-04-18 _Entry.Original_release_date 2023-04-18 _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 . . . . 51919 2 Jacob Brady . . . . 51919 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51919 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 271 51919 '15N chemical shifts' 144 51919 '1H chemical shifts' 144 51919 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 2023-04-17 update BMRB 'update entry citation' 51919 1 . . 2023-09-07 2023-04-17 original author 'original release' 51919 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' 51919 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' 51919 BMRB 51950 '1H, 13C, 15N chemical shifts of human IL-1b (V47A) at pH 7.4 at 296 K and 309 K' 51919 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51919 _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 . . . . 51919 1 2 Konstanze Hurth . . . . 51919 1 3 Jean-Michel Rondeau . . . . 51919 1 4 Anna Vulpetti . . . . 51919 1 5 Daniela Ostermeier . . . . 51919 1 6 Andreas Boettcher . . . . 51919 1 7 Jacob Brady . . . . 51919 1 8 Michael Hediger . . . . 51919 1 9 Sylvie Lehmann . . . . 51919 1 10 Elke Koch . . . . 51919 1 11 Anke Blechschmidt . . . . 51919 1 12 Rina Yamamoto . . . . 51919 1 13 Valentina Tundo-Dottorello . . . . 51919 1 14 Sandra Haenni-Holzinger . . . . 51919 1 15 Christian Kaiser . . . . 51919 1 16 Philipp Lehr . . . . 51919 1 17 Andreas Lingel . . . . 51919 1 18 Lucca Mureddu . . . . 51919 1 19 Christian Schleberger . . . . 51919 1 20 Jutta Blank . . . . 51919 1 21 Paul Ramage . . . . 51919 1 22 Felix Freuler . . . . 51919 1 23 Joerg Eder . . . . 51919 1 24 Frederic Bornancin . . . . 51919 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51919 _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 . . . 51919 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51919 _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 VFSMSFVQGEESNDKIPVAL 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 . _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 . 51919 1 2 . PRO . 51919 1 3 . VAL . 51919 1 4 . ARG . 51919 1 5 . SER . 51919 1 6 . LEU . 51919 1 7 . ASN . 51919 1 8 . CYS . 51919 1 9 . THR . 51919 1 10 . LEU . 51919 1 11 . ARG . 51919 1 12 . ASP . 51919 1 13 . SER . 51919 1 14 . GLN . 51919 1 15 . GLN . 51919 1 16 . LYS . 51919 1 17 . SER . 51919 1 18 . LEU . 51919 1 19 . VAL . 51919 1 20 . MET . 51919 1 21 . SER . 51919 1 22 . GLY . 51919 1 23 . PRO . 51919 1 24 . TYR . 51919 1 25 . GLU . 51919 1 26 . LEU . 51919 1 27 . LYS . 51919 1 28 . ALA . 51919 1 29 . LEU . 51919 1 30 . HIS . 51919 1 31 . LEU . 51919 1 32 . GLN . 51919 1 33 . GLY . 51919 1 34 . GLN . 51919 1 35 . ASP . 51919 1 36 . MET . 51919 1 37 . GLU . 51919 1 38 . GLN . 51919 1 39 . GLN . 51919 1 40 . VAL . 51919 1 41 . VAL . 51919 1 42 . PHE . 51919 1 43 . SER . 51919 1 44 . MET . 51919 1 45 . SER . 51919 1 46 . PHE . 51919 1 47 . VAL . 51919 1 48 . GLN . 51919 1 49 . GLY . 51919 1 50 . GLU . 51919 1 51 . GLU . 51919 1 52 . SER . 51919 1 53 . ASN . 51919 1 54 . ASP . 51919 1 55 . LYS . 51919 1 56 . ILE . 51919 1 57 . PRO . 51919 1 58 . VAL . 51919 1 59 . ALA . 51919 1 60 . LEU . 51919 1 61 . GLY . 51919 1 62 . LEU . 51919 1 63 . LYS . 51919 1 64 . GLU . 51919 1 65 . LYS . 51919 1 66 . ASN . 51919 1 67 . LEU . 51919 1 68 . TYR . 51919 1 69 . LEU . 51919 1 70 . SER . 51919 1 71 . CYS . 51919 1 72 . VAL . 51919 1 73 . LEU . 51919 1 74 . LYS . 51919 1 75 . ASP . 51919 1 76 . ASP . 51919 1 77 . LYS . 51919 1 78 . PRO . 51919 1 79 . THR . 51919 1 80 . LEU . 51919 1 81 . GLN . 51919 1 82 . LEU . 51919 1 83 . GLU . 51919 1 84 . SER . 51919 1 85 . VAL . 51919 1 86 . ASP . 51919 1 87 . PRO . 51919 1 88 . LYS . 51919 1 89 . ASN . 51919 1 90 . TYR . 51919 1 91 . PRO . 51919 1 92 . LYS . 51919 1 93 . LYS . 51919 1 94 . LYS . 51919 1 95 . MET . 51919 1 96 . GLU . 51919 1 97 . LYS . 51919 1 98 . ARG . 51919 1 99 . PHE . 51919 1 100 . VAL . 51919 1 101 . PHE . 51919 1 102 . ASN . 51919 1 103 . LYS . 51919 1 104 . ILE . 51919 1 105 . GLU . 51919 1 106 . ILE . 51919 1 107 . ASN . 51919 1 108 . ASN . 51919 1 109 . LYS . 51919 1 110 . LEU . 51919 1 111 . GLU . 51919 1 112 . PHE . 51919 1 113 . GLU . 51919 1 114 . SER . 51919 1 115 . ALA . 51919 1 116 . GLN . 51919 1 117 . PHE . 51919 1 118 . PRO . 51919 1 119 . ASN . 51919 1 120 . TRP . 51919 1 121 . TYR . 51919 1 122 . ILE . 51919 1 123 . SER . 51919 1 124 . THR . 51919 1 125 . SER . 51919 1 126 . GLN . 51919 1 127 . ALA . 51919 1 128 . GLU . 51919 1 129 . ASN . 51919 1 130 . MET . 51919 1 131 . PRO . 51919 1 132 . VAL . 51919 1 133 . PHE . 51919 1 134 . LEU . 51919 1 135 . GLY . 51919 1 136 . GLY . 51919 1 137 . THR . 51919 1 138 . LYS . 51919 1 139 . GLY . 51919 1 140 . GLY . 51919 1 141 . GLN . 51919 1 142 . ASP . 51919 1 143 . ILE . 51919 1 144 . THR . 51919 1 145 . ASP . 51919 1 146 . PHE . 51919 1 147 . THR . 51919 1 148 . MET . 51919 1 149 . GLN . 51919 1 150 . PHE . 51919 1 151 . VAL . 51919 1 152 . SER . 51919 1 153 . SER . 51919 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 51919 1 . PRO 2 2 51919 1 . VAL 3 3 51919 1 . ARG 4 4 51919 1 . SER 5 5 51919 1 . LEU 6 6 51919 1 . ASN 7 7 51919 1 . CYS 8 8 51919 1 . THR 9 9 51919 1 . LEU 10 10 51919 1 . ARG 11 11 51919 1 . ASP 12 12 51919 1 . SER 13 13 51919 1 . GLN 14 14 51919 1 . GLN 15 15 51919 1 . LYS 16 16 51919 1 . SER 17 17 51919 1 . LEU 18 18 51919 1 . VAL 19 19 51919 1 . MET 20 20 51919 1 . SER 21 21 51919 1 . GLY 22 22 51919 1 . PRO 23 23 51919 1 . TYR 24 24 51919 1 . GLU 25 25 51919 1 . LEU 26 26 51919 1 . LYS 27 27 51919 1 . ALA 28 28 51919 1 . LEU 29 29 51919 1 . HIS 30 30 51919 1 . LEU 31 31 51919 1 . GLN 32 32 51919 1 . GLY 33 33 51919 1 . GLN 34 34 51919 1 . ASP 35 35 51919 1 . MET 36 36 51919 1 . GLU 37 37 51919 1 . GLN 38 38 51919 1 . GLN 39 39 51919 1 . VAL 40 40 51919 1 . VAL 41 41 51919 1 . PHE 42 42 51919 1 . SER 43 43 51919 1 . MET 44 44 51919 1 . SER 45 45 51919 1 . PHE 46 46 51919 1 . VAL 47 47 51919 1 . GLN 48 48 51919 1 . GLY 49 49 51919 1 . GLU 50 50 51919 1 . GLU 51 51 51919 1 . SER 52 52 51919 1 . ASN 53 53 51919 1 . ASP 54 54 51919 1 . LYS 55 55 51919 1 . ILE 56 56 51919 1 . PRO 57 57 51919 1 . VAL 58 58 51919 1 . ALA 59 59 51919 1 . LEU 60 60 51919 1 . GLY 61 61 51919 1 . LEU 62 62 51919 1 . LYS 63 63 51919 1 . GLU 64 64 51919 1 . LYS 65 65 51919 1 . ASN 66 66 51919 1 . LEU 67 67 51919 1 . TYR 68 68 51919 1 . LEU 69 69 51919 1 . SER 70 70 51919 1 . CYS 71 71 51919 1 . VAL 72 72 51919 1 . LEU 73 73 51919 1 . LYS 74 74 51919 1 . ASP 75 75 51919 1 . ASP 76 76 51919 1 . LYS 77 77 51919 1 . PRO 78 78 51919 1 . THR 79 79 51919 1 . LEU 80 80 51919 1 . GLN 81 81 51919 1 . LEU 82 82 51919 1 . GLU 83 83 51919 1 . SER 84 84 51919 1 . VAL 85 85 51919 1 . ASP 86 86 51919 1 . PRO 87 87 51919 1 . LYS 88 88 51919 1 . ASN 89 89 51919 1 . TYR 90 90 51919 1 . PRO 91 91 51919 1 . LYS 92 92 51919 1 . LYS 93 93 51919 1 . LYS 94 94 51919 1 . MET 95 95 51919 1 . GLU 96 96 51919 1 . LYS 97 97 51919 1 . ARG 98 98 51919 1 . PHE 99 99 51919 1 . VAL 100 100 51919 1 . PHE 101 101 51919 1 . ASN 102 102 51919 1 . LYS 103 103 51919 1 . ILE 104 104 51919 1 . GLU 105 105 51919 1 . ILE 106 106 51919 1 . ASN 107 107 51919 1 . ASN 108 108 51919 1 . LYS 109 109 51919 1 . LEU 110 110 51919 1 . GLU 111 111 51919 1 . PHE 112 112 51919 1 . GLU 113 113 51919 1 . SER 114 114 51919 1 . ALA 115 115 51919 1 . GLN 116 116 51919 1 . PHE 117 117 51919 1 . PRO 118 118 51919 1 . ASN 119 119 51919 1 . TRP 120 120 51919 1 . TYR 121 121 51919 1 . ILE 122 122 51919 1 . SER 123 123 51919 1 . THR 124 124 51919 1 . SER 125 125 51919 1 . GLN 126 126 51919 1 . ALA 127 127 51919 1 . GLU 128 128 51919 1 . ASN 129 129 51919 1 . MET 130 130 51919 1 . PRO 131 131 51919 1 . VAL 132 132 51919 1 . PHE 133 133 51919 1 . LEU 134 134 51919 1 . GLY 135 135 51919 1 . GLY 136 136 51919 1 . THR 137 137 51919 1 . LYS 138 138 51919 1 . GLY 139 139 51919 1 . GLY 140 140 51919 1 . GLN 141 141 51919 1 . ASP 142 142 51919 1 . ILE 143 143 51919 1 . THR 144 144 51919 1 . ASP 145 145 51919 1 . PHE 146 146 51919 1 . THR 147 147 51919 1 . MET 148 148 51919 1 . GLN 149 149 51919 1 . PHE 150 150 51919 1 . VAL 151 151 51919 1 . SER 152 152 51919 1 . SER 153 153 51919 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 51919 _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 . . . . . . . . . . . . . 51919 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 51919 _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 . . . 51919 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51919 _Sample.ID 1 _Sample.Name 'human IL-1b apo' _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 . . 0.7 . . mM . . . . 51919 1 2 NaCl 'natural abundance' . . . . . . 140 . . mM . . . . 51919 1 3 KCl 'natural abundance' . . . . . . 3 . . mM . . . . 51919 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 51919 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'PBS pH 7.4' _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 51919 1 pH 7.4 . pH 51919 1 temperature 309 . K 51919 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51919 _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 . 51919 1 'data analysis' . 51919 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 51919 _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 51919 _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 HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51919 1 2 '2D 1H-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51919 1 3 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51919 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 51919 _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 . . . . . 51919 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 51919 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name IL1b_apo_309K _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 HNCACB' . . . 51919 1 2 '2D 1H-13C HMQC' . . . 51919 1 3 '2D 1H-15N HSQC' . . . 51919 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 . . 51919 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 62.37 . . . . . . . . 2 PRO CA . 51919 1 2 . 1 . 1 2 2 PRO CB C 13 31.40 . . . . . . . . 2 PRO CB . 51919 1 3 . 1 . 1 3 3 VAL H H 1 7.99 0.00 . . . . . . . 3 VAL H . 51919 1 4 . 1 . 1 3 3 VAL CA C 13 60.69 0.02 . . . . . . . 3 VAL CA . 51919 1 5 . 1 . 1 3 3 VAL CB C 13 32.69 . . . . . . . . 3 VAL CB . 51919 1 6 . 1 . 1 3 3 VAL N N 15 119.14 0.05 . . . . . . . 3 VAL N . 51919 1 7 . 1 . 1 4 4 ARG H H 1 8.91 0.00 . . . . . . . 4 ARG H . 51919 1 8 . 1 . 1 4 4 ARG CA C 13 55.89 0.03 . . . . . . . 4 ARG CA . 51919 1 9 . 1 . 1 4 4 ARG CB C 13 30.45 0.00 . . . . . . . 4 ARG CB . 51919 1 10 . 1 . 1 4 4 ARG N N 15 128.15 0.02 . . . . . . . 4 ARG N . 51919 1 11 . 1 . 1 5 5 SER H H 1 8.27 0.00 . . . . . . . 5 SER H . 51919 1 12 . 1 . 1 5 5 SER CA C 13 56.46 0.01 . . . . . . . 5 SER CA . 51919 1 13 . 1 . 1 5 5 SER CB C 13 65.54 0.01 . . . . . . . 5 SER CB . 51919 1 14 . 1 . 1 5 5 SER N N 15 118.28 0.02 . . . . . . . 5 SER N . 51919 1 15 . 1 . 1 6 6 LEU H H 1 9.02 0.00 . . . . . . . 6 LEU H . 51919 1 16 . 1 . 1 6 6 LEU CA C 13 53.34 0.00 . . . . . . . 6 LEU CA . 51919 1 17 . 1 . 1 6 6 LEU CB C 13 44.78 0.03 . . . . . . . 6 LEU CB . 51919 1 18 . 1 . 1 6 6 LEU N N 15 122.38 0.02 . . . . . . . 6 LEU N . 51919 1 19 . 1 . 1 7 7 ASN H H 1 8.76 0.00 . . . . . . . 7 ASN H . 51919 1 20 . 1 . 1 7 7 ASN CA C 13 51.21 0.01 . . . . . . . 7 ASN CA . 51919 1 21 . 1 . 1 7 7 ASN CB C 13 38.85 0.00 . . . . . . . 7 ASN CB . 51919 1 22 . 1 . 1 7 7 ASN N N 15 120.82 0.01 . . . . . . . 7 ASN N . 51919 1 23 . 1 . 1 8 8 CYS H H 1 9.57 0.00 . . . . . . . 8 CYS H . 51919 1 24 . 1 . 1 8 8 CYS CA C 13 55.26 0.00 . . . . . . . 8 CYS CA . 51919 1 25 . 1 . 1 8 8 CYS CB C 13 32.09 0.01 . . . . . . . 8 CYS CB . 51919 1 26 . 1 . 1 8 8 CYS N N 15 117.77 0.02 . . . . . . . 8 CYS N . 51919 1 27 . 1 . 1 9 9 THR H H 1 8.91 0.00 . . . . . . . 9 THR H . 51919 1 28 . 1 . 1 9 9 THR CA C 13 59.34 0.03 . . . . . . . 9 THR CA . 51919 1 29 . 1 . 1 9 9 THR CB C 13 71.13 0.01 . . . . . . . 9 THR CB . 51919 1 30 . 1 . 1 9 9 THR N N 15 109.49 0.01 . . . . . . . 9 THR N . 51919 1 31 . 1 . 1 10 10 LEU H H 1 9.38 0.00 . . . . . . . 10 LEU H . 51919 1 32 . 1 . 1 10 10 LEU CA C 13 52.97 . . . . . . . . 10 LEU CA . 51919 1 33 . 1 . 1 10 10 LEU CB C 13 46.12 0.02 . . . . . . . 10 LEU CB . 51919 1 34 . 1 . 1 10 10 LEU N N 15 120.63 0.02 . . . . . . . 10 LEU N . 51919 1 35 . 1 . 1 11 11 ARG H H 1 8.58 0.00 . . . . . . . 11 ARG H . 51919 1 36 . 1 . 1 11 11 ARG CA C 13 53.58 0.07 . . . . . . . 11 ARG CA . 51919 1 37 . 1 . 1 11 11 ARG CB C 13 34.26 0.00 . . . . . . . 11 ARG CB . 51919 1 38 . 1 . 1 11 11 ARG N N 15 119.55 0.04 . . . . . . . 11 ARG N . 51919 1 39 . 1 . 1 12 12 ASP H H 1 8.73 0.00 . . . . . . . 12 ASP H . 51919 1 40 . 1 . 1 12 12 ASP CA C 13 52.65 0.00 . . . . . . . 12 ASP CA . 51919 1 41 . 1 . 1 12 12 ASP CB C 13 40.18 0.01 . . . . . . . 12 ASP CB . 51919 1 42 . 1 . 1 12 12 ASP N N 15 121.30 0.00 . . . . . . . 12 ASP N . 51919 1 43 . 1 . 1 13 13 SER H H 1 7.45 0.00 . . . . . . . 13 SER H . 51919 1 44 . 1 . 1 13 13 SER CA C 13 59.78 . . . . . . . . 13 SER CA . 51919 1 45 . 1 . 1 13 13 SER CB C 13 61.57 . . . . . . . . 13 SER CB . 51919 1 46 . 1 . 1 13 13 SER N N 15 114.40 0.01 . . . . . . . 13 SER N . 51919 1 47 . 1 . 1 14 14 GLN H H 1 8.02 0.02 . . . . . . . 14 GLN H . 51919 1 48 . 1 . 1 14 14 GLN CA C 13 54.59 . . . . . . . . 14 GLN CA . 51919 1 49 . 1 . 1 14 14 GLN CB C 13 27.49 . . . . . . . . 14 GLN CB . 51919 1 50 . 1 . 1 14 14 GLN N N 15 120.63 0.05 . . . . . . . 14 GLN N . 51919 1 51 . 1 . 1 15 15 GLN H H 1 8.40 0.00 . . . . . . . 15 GLN H . 51919 1 52 . 1 . 1 15 15 GLN CA C 13 57.11 0.02 . . . . . . . 15 GLN CA . 51919 1 53 . 1 . 1 15 15 GLN CB C 13 24.43 0.02 . . . . . . . 15 GLN CB . 51919 1 54 . 1 . 1 15 15 GLN N N 15 111.12 0.08 . . . . . . . 15 GLN N . 51919 1 55 . 1 . 1 16 16 LYS H H 1 8.44 0.00 . . . . . . . 16 LYS H . 51919 1 56 . 1 . 1 16 16 LYS CB C 13 29.52 0.02 . . . . . . . 16 LYS CB . 51919 1 57 . 1 . 1 16 16 LYS N N 15 120.17 0.06 . . . . . . . 16 LYS N . 51919 1 58 . 1 . 1 17 17 SER H H 1 8.29 0.00 . . . . . . . 17 SER H . 51919 1 59 . 1 . 1 17 17 SER CA C 13 58.67 0.03 . . . . . . . 17 SER CA . 51919 1 60 . 1 . 1 17 17 SER CB C 13 65.12 0.09 . . . . . . . 17 SER CB . 51919 1 61 . 1 . 1 17 17 SER N N 15 119.76 0.00 . . . . . . . 17 SER N . 51919 1 62 . 1 . 1 18 18 LEU H H 1 8.77 0.00 . . . . . . . 18 LEU H . 51919 1 63 . 1 . 1 18 18 LEU CA C 13 54.19 0.07 . . . . . . . 18 LEU CA . 51919 1 64 . 1 . 1 18 18 LEU CB C 13 41.69 0.01 . . . . . . . 18 LEU CB . 51919 1 65 . 1 . 1 18 18 LEU N N 15 122.48 0.00 . . . . . . . 18 LEU N . 51919 1 66 . 1 . 1 19 19 VAL H H 1 8.78 0.00 . . . . . . . 19 VAL H . 51919 1 67 . 1 . 1 19 19 VAL CA C 13 58.53 0.06 . . . . . . . 19 VAL CA . 51919 1 68 . 1 . 1 19 19 VAL CB C 13 35.46 0.00 . . . . . . . 19 VAL CB . 51919 1 69 . 1 . 1 19 19 VAL N N 15 115.57 0.01 . . . . . . . 19 VAL N . 51919 1 70 . 1 . 1 20 20 MET H H 1 8.67 0.00 . . . . . . . 20 MET H . 51919 1 71 . 1 . 1 20 20 MET CA C 13 55.07 . . . . . . . . 20 MET CA . 51919 1 72 . 1 . 1 20 20 MET CB C 13 31.58 0.02 . . . . . . . 20 MET CB . 51919 1 73 . 1 . 1 20 20 MET N N 15 120.65 0.08 . . . . . . . 20 MET N . 51919 1 74 . 1 . 1 21 21 SER H H 1 8.59 0.00 . . . . . . . 21 SER H . 51919 1 75 . 1 . 1 21 21 SER CA C 13 56.35 0.01 . . . . . . . 21 SER CA . 51919 1 76 . 1 . 1 21 21 SER CB C 13 62.61 0.03 . . . . . . . 21 SER CB . 51919 1 77 . 1 . 1 21 21 SER N N 15 119.96 0.01 . . . . . . . 21 SER N . 51919 1 78 . 1 . 1 22 22 GLY H H 1 8.08 0.00 . . . . . . . 22 GLY H . 51919 1 79 . 1 . 1 22 22 GLY CA C 13 43.98 . . . . . . . . 22 GLY CA . 51919 1 80 . 1 . 1 22 22 GLY N N 15 111.71 0.00 . . . . . . . 22 GLY N . 51919 1 81 . 1 . 1 23 23 PRO CA C 13 63.60 . . . . . . . . 23 PRO CA . 51919 1 82 . 1 . 1 23 23 PRO CB C 13 30.72 . . . . . . . . 23 PRO CB . 51919 1 83 . 1 . 1 24 24 TYR H H 1 8.00 0.02 . . . . . . . 24 TYR H . 51919 1 84 . 1 . 1 24 24 TYR CA C 13 55.43 . . . . . . . . 24 TYR CA . 51919 1 85 . 1 . 1 24 24 TYR CB C 13 38.55 0.01 . . . . . . . 24 TYR CB . 51919 1 86 . 1 . 1 24 24 TYR N N 15 110.56 0.09 . . . . . . . 24 TYR N . 51919 1 87 . 1 . 1 25 25 GLU H H 1 7.18 0.00 . . . . . . . 25 GLU H . 51919 1 88 . 1 . 1 25 25 GLU CA C 13 55.46 0.06 . . . . . . . 25 GLU CA . 51919 1 89 . 1 . 1 25 25 GLU CB C 13 33.99 0.04 . . . . . . . 25 GLU CB . 51919 1 90 . 1 . 1 25 25 GLU N N 15 119.63 0.00 . . . . . . . 25 GLU N . 51919 1 91 . 1 . 1 26 26 LEU H H 1 8.55 0.00 . . . . . . . 26 LEU H . 51919 1 92 . 1 . 1 26 26 LEU CA C 13 52.46 0.01 . . . . . . . 26 LEU CA . 51919 1 93 . 1 . 1 26 26 LEU CB C 13 44.65 0.02 . . . . . . . 26 LEU CB . 51919 1 94 . 1 . 1 26 26 LEU N N 15 122.94 0.01 . . . . . . . 26 LEU N . 51919 1 95 . 1 . 1 27 27 LYS H H 1 9.16 0.00 . . . . . . . 27 LYS H . 51919 1 96 . 1 . 1 27 27 LYS CA C 13 54.38 0.01 . . . . . . . 27 LYS CA . 51919 1 97 . 1 . 1 27 27 LYS CB C 13 36.94 0.01 . . . . . . . 27 LYS CB . 51919 1 98 . 1 . 1 27 27 LYS N N 15 119.59 0.02 . . . . . . . 27 LYS N . 51919 1 99 . 1 . 1 28 28 ALA H H 1 7.55 0.00 . . . . . . . 28 ALA H . 51919 1 100 . 1 . 1 28 28 ALA CA C 13 48.78 0.00 . . . . . . . 28 ALA CA . 51919 1 101 . 1 . 1 28 28 ALA CB C 13 20.96 0.01 . . . . . . . 28 ALA CB . 51919 1 102 . 1 . 1 28 28 ALA N N 15 118.87 0.01 . . . . . . . 28 ALA N . 51919 1 103 . 1 . 1 29 29 LEU H H 1 9.40 0.00 . . . . . . . 29 LEU H . 51919 1 104 . 1 . 1 29 29 LEU CA C 13 54.87 0.00 . . . . . . . 29 LEU CA . 51919 1 105 . 1 . 1 29 29 LEU CB C 13 43.80 0.02 . . . . . . . 29 LEU CB . 51919 1 106 . 1 . 1 29 29 LEU N N 15 125.70 0.02 . . . . . . . 29 LEU N . 51919 1 107 . 1 . 1 30 30 HIS H H 1 10.13 0.00 . . . . . . . 30 HIS H . 51919 1 108 . 1 . 1 30 30 HIS CA C 13 58.79 0.00 . . . . . . . 30 HIS CA . 51919 1 109 . 1 . 1 30 30 HIS CB C 13 27.38 0.00 . . . . . . . 30 HIS CB . 51919 1 110 . 1 . 1 30 30 HIS N N 15 122.12 0.00 . . . . . . . 30 HIS N . 51919 1 111 . 1 . 1 31 31 LEU H H 1 8.39 0.00 . . . . . . . 31 LEU H . 51919 1 112 . 1 . 1 31 31 LEU CA C 13 52.99 0.00 . . . . . . . 31 LEU CA . 51919 1 113 . 1 . 1 31 31 LEU CB C 13 44.07 0.00 . . . . . . . 31 LEU CB . 51919 1 114 . 1 . 1 31 31 LEU N N 15 125.98 0.01 . . . . . . . 31 LEU N . 51919 1 115 . 1 . 1 32 32 GLN H H 1 8.86 0.00 . . . . . . . 32 GLN H . 51919 1 116 . 1 . 1 32 32 GLN CA C 13 54.26 0.01 . . . . . . . 32 GLN CA . 51919 1 117 . 1 . 1 32 32 GLN CB C 13 29.90 0.01 . . . . . . . 32 GLN CB . 51919 1 118 . 1 . 1 32 32 GLN N N 15 120.02 0.02 . . . . . . . 32 GLN N . 51919 1 119 . 1 . 1 33 33 GLY H H 1 8.70 0.00 . . . . . . . 33 GLY H . 51919 1 120 . 1 . 1 33 33 GLY CA C 13 46.18 . . . . . . . . 33 GLY CA . 51919 1 121 . 1 . 1 33 33 GLY N N 15 109.51 0.01 . . . . . . . 33 GLY N . 51919 1 122 . 1 . 1 34 34 GLN H H 1 8.85 0.00 . . . . . . . 34 GLN H . 51919 1 123 . 1 . 1 34 34 GLN CA C 13 56.62 . . . . . . . . 34 GLN CA . 51919 1 124 . 1 . 1 34 34 GLN CB C 13 27.54 . . . . . . . . 34 GLN CB . 51919 1 125 . 1 . 1 34 34 GLN N N 15 122.20 0.00 . . . . . . . 34 GLN N . 51919 1 126 . 1 . 1 35 35 ASP H H 1 7.93 0.00 . . . . . . . 35 ASP H . 51919 1 127 . 1 . 1 35 35 ASP CA C 13 54.59 0.01 . . . . . . . 35 ASP CA . 51919 1 128 . 1 . 1 35 35 ASP CB C 13 40.37 0.01 . . . . . . . 35 ASP CB . 51919 1 129 . 1 . 1 35 35 ASP N N 15 118.90 0.01 . . . . . . . 35 ASP N . 51919 1 130 . 1 . 1 36 36 MET H H 1 7.66 0.00 . . . . . . . 36 MET H . 51919 1 131 . 1 . 1 36 36 MET CA C 13 56.95 . . . . . . . . 36 MET CA . 51919 1 132 . 1 . 1 36 36 MET CB C 13 31.05 0.00 . . . . . . . 36 MET CB . 51919 1 133 . 1 . 1 36 36 MET N N 15 118.23 0.01 . . . . . . . 36 MET N . 51919 1 134 . 1 . 1 37 37 GLU H H 1 8.06 0.00 . . . . . . . 37 GLU H . 51919 1 135 . 1 . 1 37 37 GLU CA C 13 57.23 0.05 . . . . . . . 37 GLU CA . 51919 1 136 . 1 . 1 37 37 GLU CB C 13 28.33 . . . . . . . . 37 GLU CB . 51919 1 137 . 1 . 1 37 37 GLU N N 15 117.54 0.01 . . . . . . . 37 GLU N . 51919 1 138 . 1 . 1 38 38 GLN H H 1 7.92 0.00 . . . . . . . 38 GLN H . 51919 1 139 . 1 . 1 38 38 GLN CB C 13 28.65 . . . . . . . . 38 GLN CB . 51919 1 140 . 1 . 1 38 38 GLN N N 15 116.99 0.00 . . . . . . . 38 GLN N . 51919 1 141 . 1 . 1 39 39 GLN H H 1 7.50 0.00 . . . . . . . 39 GLN H . 51919 1 142 . 1 . 1 39 39 GLN CA C 13 55.84 0.00 . . . . . . . 39 GLN CA . 51919 1 143 . 1 . 1 39 39 GLN CB C 13 29.07 0.05 . . . . . . . 39 GLN CB . 51919 1 144 . 1 . 1 39 39 GLN N N 15 117.26 0.00 . . . . . . . 39 GLN N . 51919 1 145 . 1 . 1 40 40 VAL H H 1 8.27 0.00 . . . . . . . 40 VAL H . 51919 1 146 . 1 . 1 40 40 VAL CA C 13 61.56 . . . . . . . . 40 VAL CA . 51919 1 147 . 1 . 1 40 40 VAL CB C 13 31.87 . . . . . . . . 40 VAL CB . 51919 1 148 . 1 . 1 40 40 VAL N N 15 122.64 0.02 . . . . . . . 40 VAL N . 51919 1 149 . 1 . 1 41 41 VAL H H 1 7.67 0.00 . . . . . . . 41 VAL H . 51919 1 150 . 1 . 1 41 41 VAL CA C 13 61.18 . . . . . . . . 41 VAL CA . 51919 1 151 . 1 . 1 41 41 VAL CB C 13 31.55 . . . . . . . . 41 VAL CB . 51919 1 152 . 1 . 1 41 41 VAL N N 15 123.98 0.00 . . . . . . . 41 VAL N . 51919 1 153 . 1 . 1 42 42 PHE H H 1 9.57 0.00 . . . . . . . 42 PHE H . 51919 1 154 . 1 . 1 42 42 PHE CA C 13 56.79 0.01 . . . . . . . 42 PHE CA . 51919 1 155 . 1 . 1 42 42 PHE CB C 13 40.37 0.00 . . . . . . . 42 PHE CB . 51919 1 156 . 1 . 1 42 42 PHE N N 15 127.25 0.01 . . . . . . . 42 PHE N . 51919 1 157 . 1 . 1 43 43 SER H H 1 9.15 0.00 . . . . . . . 43 SER H . 51919 1 158 . 1 . 1 43 43 SER CA C 13 55.94 0.05 . . . . . . . 43 SER CA . 51919 1 159 . 1 . 1 43 43 SER CB C 13 63.18 0.00 . . . . . . . 43 SER CB . 51919 1 160 . 1 . 1 43 43 SER N N 15 115.45 0.02 . . . . . . . 43 SER N . 51919 1 161 . 1 . 1 44 44 MET H H 1 9.56 0.00 . . . . . . . 44 MET H . 51919 1 162 . 1 . 1 44 44 MET CA C 13 53.67 . . . . . . . . 44 MET CA . 51919 1 163 . 1 . 1 44 44 MET CB C 13 34.68 0.01 . . . . . . . 44 MET CB . 51919 1 164 . 1 . 1 44 44 MET N N 15 131.57 0.09 . . . . . . . 44 MET N . 51919 1 165 . 1 . 1 45 45 SER H H 1 8.87 0.00 . . . . . . . 45 SER H . 51919 1 166 . 1 . 1 45 45 SER CA C 13 56.54 . . . . . . . . 45 SER CA . 51919 1 167 . 1 . 1 45 45 SER CB C 13 64.70 . . . . . . . . 45 SER CB . 51919 1 168 . 1 . 1 45 45 SER N N 15 121.04 0.02 . . . . . . . 45 SER N . 51919 1 169 . 1 . 1 46 46 PHE H H 1 8.43 0.00 . . . . . . . 46 PHE H . 51919 1 170 . 1 . 1 46 46 PHE CA C 13 58.28 0.00 . . . . . . . 46 PHE CA . 51919 1 171 . 1 . 1 46 46 PHE CB C 13 37.43 0.00 . . . . . . . 46 PHE CB . 51919 1 172 . 1 . 1 46 46 PHE N N 15 123.25 0.01 . . . . . . . 46 PHE N . 51919 1 173 . 1 . 1 47 47 VAL H H 1 7.36 0.00 . . . . . . . 47 VAL H . 51919 1 174 . 1 . 1 47 47 VAL CA C 13 59.84 0.01 . . . . . . . 47 VAL CA . 51919 1 175 . 1 . 1 47 47 VAL CB C 13 32.59 0.02 . . . . . . . 47 VAL CB . 51919 1 176 . 1 . 1 47 47 VAL N N 15 118.30 0.01 . . . . . . . 47 VAL N . 51919 1 177 . 1 . 1 48 48 GLN H H 1 8.52 0.00 . . . . . . . 48 GLN H . 51919 1 178 . 1 . 1 48 48 GLN CA C 13 55.58 0.00 . . . . . . . 48 GLN CA . 51919 1 179 . 1 . 1 48 48 GLN CB C 13 28.92 0.00 . . . . . . . 48 GLN CB . 51919 1 180 . 1 . 1 48 48 GLN N N 15 120.22 0.00 . . . . . . . 48 GLN N . 51919 1 181 . 1 . 1 49 49 GLY H H 1 8.29 0.00 . . . . . . . 49 GLY H . 51919 1 182 . 1 . 1 49 49 GLY CA C 13 44.44 0.00 . . . . . . . 49 GLY CA . 51919 1 183 . 1 . 1 49 49 GLY N N 15 111.56 0.02 . . . . . . . 49 GLY N . 51919 1 184 . 1 . 1 50 50 GLU H H 1 8.45 0.00 . . . . . . . 50 GLU H . 51919 1 185 . 1 . 1 50 50 GLU CA C 13 55.84 . . . . . . . . 50 GLU CA . 51919 1 186 . 1 . 1 50 50 GLU CB C 13 29.48 0.01 . . . . . . . 50 GLU CB . 51919 1 187 . 1 . 1 50 50 GLU N N 15 121.55 0.06 . . . . . . . 50 GLU N . 51919 1 188 . 1 . 1 51 51 GLU H H 1 8.49 0.00 . . . . . . . 51 GLU H . 51919 1 189 . 1 . 1 51 51 GLU CA C 13 55.83 . . . . . . . . 51 GLU CA . 51919 1 190 . 1 . 1 51 51 GLU CB C 13 30.24 0.09 . . . . . . . 51 GLU CB . 51919 1 191 . 1 . 1 51 51 GLU N N 15 122.70 0.04 . . . . . . . 51 GLU N . 51919 1 192 . 1 . 1 52 52 SER H H 1 8.37 0.00 . . . . . . . 52 SER H . 51919 1 193 . 1 . 1 52 52 SER CA C 13 57.12 . . . . . . . . 52 SER CA . 51919 1 194 . 1 . 1 52 52 SER CB C 13 63.96 . . . . . . . . 52 SER CB . 51919 1 195 . 1 . 1 52 52 SER N N 15 116.90 0.07 . . . . . . . 52 SER N . 51919 1 196 . 1 . 1 53 53 ASN H H 1 8.62 0.00 . . . . . . . 53 ASN H . 51919 1 197 . 1 . 1 53 53 ASN CB C 13 37.78 . . . . . . . . 53 ASN CB . 51919 1 198 . 1 . 1 53 53 ASN N N 15 119.80 0.20 . . . . . . . 53 ASN N . 51919 1 199 . 1 . 1 54 54 ASP H H 1 8.49 0.00 . . . . . . . 54 ASP H . 51919 1 200 . 1 . 1 54 54 ASP CA C 13 54.16 . . . . . . . . 54 ASP CA . 51919 1 201 . 1 . 1 54 54 ASP CB C 13 40.24 0.00 . . . . . . . 54 ASP CB . 51919 1 202 . 1 . 1 54 54 ASP N N 15 116.05 0.01 . . . . . . . 54 ASP N . 51919 1 203 . 1 . 1 55 55 LYS H H 1 7.58 0.00 . . . . . . . 55 LYS H . 51919 1 204 . 1 . 1 55 55 LYS CA C 13 54.98 0.01 . . . . . . . 55 LYS CA . 51919 1 205 . 1 . 1 55 55 LYS CB C 13 34.15 0.01 . . . . . . . 55 LYS CB . 51919 1 206 . 1 . 1 55 55 LYS N N 15 118.62 0.01 . . . . . . . 55 LYS N . 51919 1 207 . 1 . 1 56 56 ILE H H 1 8.36 0.00 . . . . . . . 56 ILE H . 51919 1 208 . 1 . 1 56 56 ILE CA C 13 56.69 . . . . . . . . 56 ILE CA . 51919 1 209 . 1 . 1 56 56 ILE CB C 13 39.85 . . . . . . . . 56 ILE CB . 51919 1 210 . 1 . 1 56 56 ILE N N 15 122.57 0.01 . . . . . . . 56 ILE N . 51919 1 211 . 1 . 1 57 57 PRO CA C 13 61.94 . . . . . . . . 57 PRO CA . 51919 1 212 . 1 . 1 57 57 PRO CB C 13 30.82 . . . . . . . . 57 PRO CB . 51919 1 213 . 1 . 1 58 58 VAL H H 1 9.99 0.00 . . . . . . . 58 VAL H . 51919 1 214 . 1 . 1 58 58 VAL CA C 13 58.09 . . . . . . . . 58 VAL CA . 51919 1 215 . 1 . 1 58 58 VAL CB C 13 36.67 0.07 . . . . . . . 58 VAL CB . 51919 1 216 . 1 . 1 58 58 VAL N N 15 117.75 0.01 . . . . . . . 58 VAL N . 51919 1 217 . 1 . 1 59 59 ALA H H 1 8.64 0.00 . . . . . . . 59 ALA H . 51919 1 218 . 1 . 1 59 59 ALA CA C 13 50.01 0.02 . . . . . . . 59 ALA CA . 51919 1 219 . 1 . 1 59 59 ALA CB C 13 22.56 0.01 . . . . . . . 59 ALA CB . 51919 1 220 . 1 . 1 59 59 ALA N N 15 120.70 0.00 . . . . . . . 59 ALA N . 51919 1 221 . 1 . 1 60 60 LEU H H 1 10.53 0.00 . . . . . . . 60 LEU H . 51919 1 222 . 1 . 1 60 60 LEU CA C 13 53.17 0.02 . . . . . . . 60 LEU CA . 51919 1 223 . 1 . 1 60 60 LEU CB C 13 44.68 0.04 . . . . . . . 60 LEU CB . 51919 1 224 . 1 . 1 60 60 LEU N N 15 124.19 0.01 . . . . . . . 60 LEU N . 51919 1 225 . 1 . 1 61 61 GLY H H 1 8.25 0.00 . . . . . . . 61 GLY H . 51919 1 226 . 1 . 1 61 61 GLY CA C 13 42.11 0.02 . . . . . . . 61 GLY CA . 51919 1 227 . 1 . 1 61 61 GLY N N 15 109.79 0.02 . . . . . . . 61 GLY N . 51919 1 228 . 1 . 1 62 62 LEU H H 1 8.20 0.00 . . . . . . . 62 LEU H . 51919 1 229 . 1 . 1 62 62 LEU CA C 13 54.05 . . . . . . . . 62 LEU CA . 51919 1 230 . 1 . 1 62 62 LEU CB C 13 40.25 . . . . . . . . 62 LEU CB . 51919 1 231 . 1 . 1 62 62 LEU N N 15 121.23 0.00 . . . . . . . 62 LEU N . 51919 1 232 . 1 . 1 63 63 LYS H H 1 8.14 0.00 . . . . . . . 63 LYS H . 51919 1 233 . 1 . 1 63 63 LYS N N 15 126.77 0.00 . . . . . . . 63 LYS N . 51919 1 234 . 1 . 1 64 64 GLU H H 1 8.89 0.00 . . . . . . . 64 GLU H . 51919 1 235 . 1 . 1 64 64 GLU N N 15 118.68 0.00 . . . . . . . 64 GLU N . 51919 1 236 . 1 . 1 65 65 LYS H H 1 7.52 0.01 . . . . . . . 65 LYS H . 51919 1 237 . 1 . 1 65 65 LYS N N 15 115.20 0.04 . . . . . . . 65 LYS N . 51919 1 238 . 1 . 1 66 66 ASN H H 1 8.40 0.00 . . . . . . . 66 ASN H . 51919 1 239 . 1 . 1 66 66 ASN N N 15 116.20 0.00 . . . . . . . 66 ASN N . 51919 1 240 . 1 . 1 67 67 LEU H H 1 6.79 0.00 . . . . . . . 67 LEU H . 51919 1 241 . 1 . 1 67 67 LEU CA C 13 52.35 0.04 . . . . . . . 67 LEU CA . 51919 1 242 . 1 . 1 67 67 LEU CB C 13 47.07 0.01 . . . . . . . 67 LEU CB . 51919 1 243 . 1 . 1 67 67 LEU N N 15 115.59 0.03 . . . . . . . 67 LEU N . 51919 1 244 . 1 . 1 68 68 TYR H H 1 9.15 0.00 . . . . . . . 68 TYR H . 51919 1 245 . 1 . 1 68 68 TYR CA C 13 56.51 . . . . . . . . 68 TYR CA . 51919 1 246 . 1 . 1 68 68 TYR CB C 13 42.31 0.07 . . . . . . . 68 TYR CB . 51919 1 247 . 1 . 1 68 68 TYR N N 15 121.36 0.01 . . . . . . . 68 TYR N . 51919 1 248 . 1 . 1 69 69 LEU H H 1 8.46 0.00 . . . . . . . 69 LEU H . 51919 1 249 . 1 . 1 69 69 LEU CB C 13 41.68 0.03 . . . . . . . 69 LEU CB . 51919 1 250 . 1 . 1 69 69 LEU N N 15 121.86 0.00 . . . . . . . 69 LEU N . 51919 1 251 . 1 . 1 70 70 SER H H 1 9.15 0.00 . . . . . . . 70 SER H . 51919 1 252 . 1 . 1 70 70 SER CA C 13 55.48 . . . . . . . . 70 SER CA . 51919 1 253 . 1 . 1 70 70 SER CB C 13 66.69 0.00 . . . . . . . 70 SER CB . 51919 1 254 . 1 . 1 70 70 SER N N 15 115.79 0.00 . . . . . . . 70 SER N . 51919 1 255 . 1 . 1 71 71 CYS H H 1 8.37 0.00 . . . . . . . 71 CYS H . 51919 1 256 . 1 . 1 71 71 CYS CA C 13 56.04 0.01 . . . . . . . 71 CYS CA . 51919 1 257 . 1 . 1 71 71 CYS CB C 13 29.51 0.03 . . . . . . . 71 CYS CB . 51919 1 258 . 1 . 1 71 71 CYS N N 15 119.39 0.02 . . . . . . . 71 CYS N . 51919 1 259 . 1 . 1 72 72 VAL H H 1 8.77 0.00 . . . . . . . 72 VAL H . 51919 1 260 . 1 . 1 72 72 VAL CA C 13 58.15 0.01 . . . . . . . 72 VAL CA . 51919 1 261 . 1 . 1 72 72 VAL CB C 13 35.49 0.01 . . . . . . . 72 VAL CB . 51919 1 262 . 1 . 1 72 72 VAL N N 15 116.92 0.00 . . . . . . . 72 VAL N . 51919 1 263 . 1 . 1 73 73 LEU H H 1 8.51 0.00 . . . . . . . 73 LEU H . 51919 1 264 . 1 . 1 73 73 LEU CA C 13 53.90 0.01 . . . . . . . 73 LEU CA . 51919 1 265 . 1 . 1 73 73 LEU CB C 13 42.15 0.00 . . . . . . . 73 LEU CB . 51919 1 266 . 1 . 1 73 73 LEU N N 15 123.69 0.01 . . . . . . . 73 LEU N . 51919 1 267 . 1 . 1 74 74 LYS H H 1 8.18 0.00 . . . . . . . 74 LYS H . 51919 1 268 . 1 . 1 74 74 LYS CA C 13 55.13 . . . . . . . . 74 LYS CA . 51919 1 269 . 1 . 1 74 74 LYS CB C 13 33.49 0.03 . . . . . . . 74 LYS CB . 51919 1 270 . 1 . 1 74 74 LYS N N 15 126.21 0.01 . . . . . . . 74 LYS N . 51919 1 271 . 1 . 1 75 75 ASP H H 1 9.19 0.00 . . . . . . . 75 ASP H . 51919 1 272 . 1 . 1 75 75 ASP CA C 13 55.28 . . . . . . . . 75 ASP CA . 51919 1 273 . 1 . 1 75 75 ASP CB C 13 38.70 0.05 . . . . . . . 75 ASP CB . 51919 1 274 . 1 . 1 75 75 ASP N N 15 127.54 0.00 . . . . . . . 75 ASP N . 51919 1 275 . 1 . 1 76 76 ASP H H 1 8.44 0.00 . . . . . . . 76 ASP H . 51919 1 276 . 1 . 1 76 76 ASP CA C 13 55.32 0.05 . . . . . . . 76 ASP CA . 51919 1 277 . 1 . 1 76 76 ASP CB C 13 39.59 0.02 . . . . . . . 76 ASP CB . 51919 1 278 . 1 . 1 76 76 ASP N N 15 109.98 0.17 . . . . . . . 76 ASP N . 51919 1 279 . 1 . 1 77 77 LYS H H 1 7.68 0.00 . . . . . . . 77 LYS H . 51919 1 280 . 1 . 1 77 77 LYS CA C 13 52.51 . . . . . . . . 77 LYS CA . 51919 1 281 . 1 . 1 77 77 LYS CB C 13 34.08 . . . . . . . . 77 LYS CB . 51919 1 282 . 1 . 1 77 77 LYS N N 15 119.78 0.00 . . . . . . . 77 LYS N . 51919 1 283 . 1 . 1 78 78 PRO CA C 13 62.70 . . . . . . . . 78 PRO CA . 51919 1 284 . 1 . 1 78 78 PRO CB C 13 30.58 . . . . . . . . 78 PRO CB . 51919 1 285 . 1 . 1 79 79 THR H H 1 8.78 0.00 . . . . . . . 79 THR H . 51919 1 286 . 1 . 1 79 79 THR CA C 13 61.58 0.03 . . . . . . . 79 THR CA . 51919 1 287 . 1 . 1 79 79 THR CB C 13 72.13 0.00 . . . . . . . 79 THR CB . 51919 1 288 . 1 . 1 79 79 THR N N 15 119.79 0.02 . . . . . . . 79 THR N . 51919 1 289 . 1 . 1 80 80 LEU H H 1 8.82 0.00 . . . . . . . 80 LEU H . 51919 1 290 . 1 . 1 80 80 LEU CA C 13 53.31 . . . . . . . . 80 LEU CA . 51919 1 291 . 1 . 1 80 80 LEU CB C 13 43.96 0.01 . . . . . . . 80 LEU CB . 51919 1 292 . 1 . 1 80 80 LEU N N 15 126.99 0.08 . . . . . . . 80 LEU N . 51919 1 293 . 1 . 1 81 81 GLN H H 1 9.69 0.00 . . . . . . . 81 GLN H . 51919 1 294 . 1 . 1 81 81 GLN CA C 13 52.97 0.03 . . . . . . . 81 GLN CA . 51919 1 295 . 1 . 1 81 81 GLN CB C 13 31.27 0.01 . . . . . . . 81 GLN CB . 51919 1 296 . 1 . 1 81 81 GLN N N 15 126.21 0.03 . . . . . . . 81 GLN N . 51919 1 297 . 1 . 1 82 82 LEU H H 1 8.42 0.00 . . . . . . . 82 LEU H . 51919 1 298 . 1 . 1 82 82 LEU CA C 13 53.80 . . . . . . . . 82 LEU CA . 51919 1 299 . 1 . 1 82 82 LEU CB C 13 41.74 0.00 . . . . . . . 82 LEU CB . 51919 1 300 . 1 . 1 82 82 LEU N N 15 122.02 0.01 . . . . . . . 82 LEU N . 51919 1 301 . 1 . 1 83 83 GLU H H 1 9.15 0.00 . . . . . . . 83 GLU H . 51919 1 302 . 1 . 1 83 83 GLU CA C 13 54.20 0.03 . . . . . . . 83 GLU CA . 51919 1 303 . 1 . 1 83 83 GLU CB C 13 32.91 0.03 . . . . . . . 83 GLU CB . 51919 1 304 . 1 . 1 83 83 GLU N N 15 123.75 0.01 . . . . . . . 83 GLU N . 51919 1 305 . 1 . 1 84 84 SER H H 1 8.68 0.00 . . . . . . . 84 SER H . 51919 1 306 . 1 . 1 84 84 SER CA C 13 58.00 . . . . . . . . 84 SER CA . 51919 1 307 . 1 . 1 84 84 SER CB C 13 63.19 0.02 . . . . . . . 84 SER CB . 51919 1 308 . 1 . 1 84 84 SER N N 15 121.29 0.03 . . . . . . . 84 SER N . 51919 1 309 . 1 . 1 85 85 VAL H H 1 7.90 0.00 . . . . . . . 85 VAL H . 51919 1 310 . 1 . 1 85 85 VAL CA C 13 57.91 0.01 . . . . . . . 85 VAL CA . 51919 1 311 . 1 . 1 85 85 VAL CB C 13 34.34 0.04 . . . . . . . 85 VAL CB . 51919 1 312 . 1 . 1 85 85 VAL N N 15 117.17 0.00 . . . . . . . 85 VAL N . 51919 1 313 . 1 . 1 86 86 ASP H H 1 8.05 0.00 . . . . . . . 86 ASP H . 51919 1 314 . 1 . 1 86 86 ASP CA C 13 50.32 . . . . . . . . 86 ASP CA . 51919 1 315 . 1 . 1 86 86 ASP CB C 13 41.40 . . . . . . . . 86 ASP CB . 51919 1 316 . 1 . 1 86 86 ASP N N 15 122.07 0.00 . . . . . . . 86 ASP N . 51919 1 317 . 1 . 1 88 88 LYS H H 1 8.37 0.00 . . . . . . . 88 LYS H . 51919 1 318 . 1 . 1 88 88 LYS CA C 13 57.20 . . . . . . . . 88 LYS CA . 51919 1 319 . 1 . 1 88 88 LYS CB C 13 31.36 0.02 . . . . . . . 88 LYS CB . 51919 1 320 . 1 . 1 88 88 LYS N N 15 117.12 0.00 . . . . . . . 88 LYS N . 51919 1 321 . 1 . 1 89 89 ASN H H 1 7.76 0.00 . . . . . . . 89 ASN H . 51919 1 322 . 1 . 1 89 89 ASN CA C 13 52.26 0.04 . . . . . . . 89 ASN CA . 51919 1 323 . 1 . 1 89 89 ASN CB C 13 40.74 0.00 . . . . . . . 89 ASN CB . 51919 1 324 . 1 . 1 89 89 ASN N N 15 114.40 0.01 . . . . . . . 89 ASN N . 51919 1 325 . 1 . 1 90 90 TYR H H 1 7.25 0.00 . . . . . . . 90 TYR H . 51919 1 326 . 1 . 1 90 90 TYR CA C 13 55.70 . . . . . . . . 90 TYR CA . 51919 1 327 . 1 . 1 90 90 TYR N N 15 116.31 0.01 . . . . . . . 90 TYR N . 51919 1 328 . 1 . 1 91 91 PRO CA C 13 62.30 . . . . . . . . 91 PRO CA . 51919 1 329 . 1 . 1 92 92 LYS H H 1 7.18 0.00 . . . . . . . 92 LYS H . 51919 1 330 . 1 . 1 92 92 LYS CA C 13 54.23 0.01 . . . . . . . 92 LYS CA . 51919 1 331 . 1 . 1 92 92 LYS CB C 13 34.12 0.02 . . . . . . . 92 LYS CB . 51919 1 332 . 1 . 1 92 92 LYS N N 15 116.73 0.07 . . . . . . . 92 LYS N . 51919 1 333 . 1 . 1 93 93 LYS H H 1 8.24 0.00 . . . . . . . 93 LYS H . 51919 1 334 . 1 . 1 93 93 LYS CA C 13 58.75 0.01 . . . . . . . 93 LYS CA . 51919 1 335 . 1 . 1 93 93 LYS CB C 13 32.04 0.05 . . . . . . . 93 LYS CB . 51919 1 336 . 1 . 1 93 93 LYS N N 15 119.37 0.00 . . . . . . . 93 LYS N . 51919 1 337 . 1 . 1 94 94 LYS H H 1 7.78 0.00 . . . . . . . 94 LYS H . 51919 1 338 . 1 . 1 94 94 LYS CA C 13 53.80 . . . . . . . . 94 LYS CA . 51919 1 339 . 1 . 1 94 94 LYS CB C 13 30.50 0.01 . . . . . . . 94 LYS CB . 51919 1 340 . 1 . 1 94 94 LYS N N 15 117.98 0.02 . . . . . . . 94 LYS N . 51919 1 341 . 1 . 1 95 95 MET H H 1 7.59 0.00 . . . . . . . 95 MET H . 51919 1 342 . 1 . 1 95 95 MET CA C 13 53.55 0.03 . . . . . . . 95 MET CA . 51919 1 343 . 1 . 1 95 95 MET CB C 13 33.70 0.00 . . . . . . . 95 MET CB . 51919 1 344 . 1 . 1 95 95 MET N N 15 122.29 0.01 . . . . . . . 95 MET N . 51919 1 345 . 1 . 1 96 96 GLU H H 1 9.14 0.00 . . . . . . . 96 GLU H . 51919 1 346 . 1 . 1 96 96 GLU CA C 13 58.77 . . . . . . . . 96 GLU CA . 51919 1 347 . 1 . 1 96 96 GLU CB C 13 27.67 0.01 . . . . . . . 96 GLU CB . 51919 1 348 . 1 . 1 96 96 GLU N N 15 122.59 0.01 . . . . . . . 96 GLU N . 51919 1 349 . 1 . 1 97 97 LYS H H 1 8.18 0.00 . . . . . . . 97 LYS H . 51919 1 350 . 1 . 1 97 97 LYS CA C 13 59.16 0.05 . . . . . . . 97 LYS CA . 51919 1 351 . 1 . 1 97 97 LYS CB C 13 31.58 0.00 . . . . . . . 97 LYS CB . 51919 1 352 . 1 . 1 97 97 LYS N N 15 121.53 0.02 . . . . . . . 97 LYS N . 51919 1 353 . 1 . 1 98 98 ARG H H 1 7.88 0.00 . . . . . . . 98 ARG H . 51919 1 354 . 1 . 1 98 98 ARG CA C 13 57.67 . . . . . . . . 98 ARG CA . 51919 1 355 . 1 . 1 98 98 ARG CB C 13 27.26 0.02 . . . . . . . 98 ARG CB . 51919 1 356 . 1 . 1 98 98 ARG N N 15 114.14 0.02 . . . . . . . 98 ARG N . 51919 1 357 . 1 . 1 99 99 PHE H H 1 7.83 0.00 . . . . . . . 99 PHE H . 51919 1 358 . 1 . 1 99 99 PHE CA C 13 57.25 0.04 . . . . . . . 99 PHE CA . 51919 1 359 . 1 . 1 99 99 PHE CB C 13 40.64 0.00 . . . . . . . 99 PHE CB . 51919 1 360 . 1 . 1 99 99 PHE N N 15 116.45 0.01 . . . . . . . 99 PHE N . 51919 1 361 . 1 . 1 100 100 VAL H H 1 7.43 0.00 . . . . . . . 100 VAL H . 51919 1 362 . 1 . 1 100 100 VAL CA C 13 62.76 0.00 . . . . . . . 100 VAL CA . 51919 1 363 . 1 . 1 100 100 VAL CB C 13 31.24 0.02 . . . . . . . 100 VAL CB . 51919 1 364 . 1 . 1 100 100 VAL N N 15 117.83 0.09 . . . . . . . 100 VAL N . 51919 1 365 . 1 . 1 101 101 PHE H H 1 9.81 0.00 . . . . . . . 101 PHE H . 51919 1 366 . 1 . 1 101 101 PHE CA C 13 55.41 0.02 . . . . . . . 101 PHE CA . 51919 1 367 . 1 . 1 101 101 PHE CB C 13 41.64 0.00 . . . . . . . 101 PHE CB . 51919 1 368 . 1 . 1 101 101 PHE N N 15 127.04 0.03 . . . . . . . 101 PHE N . 51919 1 369 . 1 . 1 102 102 ASN H H 1 10.37 0.00 . . . . . . . 102 ASN H . 51919 1 370 . 1 . 1 102 102 ASN CA C 13 51.54 0.01 . . . . . . . 102 ASN CA . 51919 1 371 . 1 . 1 102 102 ASN CB C 13 38.88 0.01 . . . . . . . 102 ASN CB . 51919 1 372 . 1 . 1 102 102 ASN N N 15 121.03 0.01 . . . . . . . 102 ASN N . 51919 1 373 . 1 . 1 103 103 LYS H H 1 9.34 0.00 . . . . . . . 103 LYS H . 51919 1 374 . 1 . 1 103 103 LYS CA C 13 55.58 0.03 . . . . . . . 103 LYS CA . 51919 1 375 . 1 . 1 103 103 LYS CB C 13 31.42 0.01 . . . . . . . 103 LYS CB . 51919 1 376 . 1 . 1 103 103 LYS N N 15 127.55 0.01 . . . . . . . 103 LYS N . 51919 1 377 . 1 . 1 104 104 ILE H H 1 9.20 0.00 . . . . . . . 104 ILE H . 51919 1 378 . 1 . 1 104 104 ILE CA C 13 60.12 0.00 . . . . . . . 104 ILE CA . 51919 1 379 . 1 . 1 104 104 ILE CB C 13 40.30 0.01 . . . . . . . 104 ILE CB . 51919 1 380 . 1 . 1 104 104 ILE N N 15 133.59 0.01 . . . . . . . 104 ILE N . 51919 1 381 . 1 . 1 105 105 GLU H H 1 8.42 0.00 . . . . . . . 105 GLU H . 51919 1 382 . 1 . 1 105 105 GLU CA C 13 54.34 0.01 . . . . . . . 105 GLU CA . 51919 1 383 . 1 . 1 105 105 GLU CB C 13 30.50 0.00 . . . . . . . 105 GLU CB . 51919 1 384 . 1 . 1 105 105 GLU N N 15 127.03 0.01 . . . . . . . 105 GLU N . 51919 1 385 . 1 . 1 106 106 ILE H H 1 8.59 0.00 . . . . . . . 106 ILE H . 51919 1 386 . 1 . 1 106 106 ILE CA C 13 58.96 0.00 . . . . . . . 106 ILE CA . 51919 1 387 . 1 . 1 106 106 ILE CB C 13 39.70 . . . . . . . . 106 ILE CB . 51919 1 388 . 1 . 1 106 106 ILE N N 15 125.65 0.01 . . . . . . . 106 ILE N . 51919 1 389 . 1 . 1 107 107 ASN H H 1 9.25 0.00 . . . . . . . 107 ASN H . 51919 1 390 . 1 . 1 107 107 ASN CA C 13 54.09 . . . . . . . . 107 ASN CA . 51919 1 391 . 1 . 1 107 107 ASN CB C 13 36.57 0.08 . . . . . . . 107 ASN CB . 51919 1 392 . 1 . 1 107 107 ASN N N 15 125.96 0.04 . . . . . . . 107 ASN N . 51919 1 393 . 1 . 1 108 108 ASN H H 1 8.79 0.00 . . . . . . . 108 ASN H . 51919 1 394 . 1 . 1 108 108 ASN CA C 13 54.30 . . . . . . . . 108 ASN CA . 51919 1 395 . 1 . 1 108 108 ASN CB C 13 37.15 0.02 . . . . . . . 108 ASN CB . 51919 1 396 . 1 . 1 108 108 ASN N N 15 110.37 0.00 . . . . . . . 108 ASN N . 51919 1 397 . 1 . 1 109 109 LYS H H 1 7.98 0.00 . . . . . . . 109 LYS H . 51919 1 398 . 1 . 1 109 109 LYS CA C 13 54.31 0.01 . . . . . . . 109 LYS CA . 51919 1 399 . 1 . 1 109 109 LYS CB C 13 34.69 0.00 . . . . . . . 109 LYS CB . 51919 1 400 . 1 . 1 109 109 LYS N N 15 120.02 0.01 . . . . . . . 109 LYS N . 51919 1 401 . 1 . 1 110 110 LEU H H 1 9.34 0.00 . . . . . . . 110 LEU H . 51919 1 402 . 1 . 1 110 110 LEU CA C 13 53.02 . . . . . . . . 110 LEU CA . 51919 1 403 . 1 . 1 110 110 LEU CB C 13 44.90 0.00 . . . . . . . 110 LEU CB . 51919 1 404 . 1 . 1 110 110 LEU N N 15 121.61 0.01 . . . . . . . 110 LEU N . 51919 1 405 . 1 . 1 111 111 GLU H H 1 8.65 0.00 . . . . . . . 111 GLU H . 51919 1 406 . 1 . 1 111 111 GLU CA C 13 53.14 . . . . . . . . 111 GLU CA . 51919 1 407 . 1 . 1 111 111 GLU CB C 13 32.90 . . . . . . . . 111 GLU CB . 51919 1 408 . 1 . 1 111 111 GLU N N 15 118.23 0.04 . . . . . . . 111 GLU N . 51919 1 409 . 1 . 1 112 112 PHE H H 1 10.28 0.00 . . . . . . . 112 PHE H . 51919 1 410 . 1 . 1 112 112 PHE CA C 13 55.69 0.03 . . . . . . . 112 PHE CA . 51919 1 411 . 1 . 1 112 112 PHE CB C 13 41.24 . . . . . . . . 112 PHE CB . 51919 1 412 . 1 . 1 112 112 PHE N N 15 119.39 0.00 . . . . . . . 112 PHE N . 51919 1 413 . 1 . 1 113 113 GLU H H 1 8.75 0.00 . . . . . . . 113 GLU H . 51919 1 414 . 1 . 1 113 113 GLU CA C 13 52.76 0.00 . . . . . . . 113 GLU CA . 51919 1 415 . 1 . 1 113 113 GLU CB C 13 32.41 0.02 . . . . . . . 113 GLU CB . 51919 1 416 . 1 . 1 113 113 GLU N N 15 125.98 0.01 . . . . . . . 113 GLU N . 51919 1 417 . 1 . 1 114 114 SER H H 1 9.11 0.00 . . . . . . . 114 SER H . 51919 1 418 . 1 . 1 114 114 SER CA C 13 58.62 0.00 . . . . . . . 114 SER CA . 51919 1 419 . 1 . 1 114 114 SER CB C 13 62.70 0.00 . . . . . . . 114 SER CB . 51919 1 420 . 1 . 1 114 114 SER N N 15 121.82 0.02 . . . . . . . 114 SER N . 51919 1 421 . 1 . 1 115 115 ALA H H 1 8.09 0.00 . . . . . . . 115 ALA H . 51919 1 422 . 1 . 1 115 115 ALA CA C 13 52.94 0.01 . . . . . . . 115 ALA CA . 51919 1 423 . 1 . 1 115 115 ALA CB C 13 17.70 0.03 . . . . . . . 115 ALA CB . 51919 1 424 . 1 . 1 115 115 ALA N N 15 128.28 0.01 . . . . . . . 115 ALA N . 51919 1 425 . 1 . 1 116 116 GLN H H 1 7.84 0.00 . . . . . . . 116 GLN H . 51919 1 426 . 1 . 1 116 116 GLN CA C 13 56.08 0.01 . . . . . . . 116 GLN CA . 51919 1 427 . 1 . 1 116 116 GLN CB C 13 28.54 0.02 . . . . . . . 116 GLN CB . 51919 1 428 . 1 . 1 116 116 GLN N N 15 116.94 0.03 . . . . . . . 116 GLN N . 51919 1 429 . 1 . 1 117 117 PHE H H 1 7.35 0.00 . . . . . . . 117 PHE H . 51919 1 430 . 1 . 1 117 117 PHE CA C 13 52.61 . . . . . . . . 117 PHE CA . 51919 1 431 . 1 . 1 117 117 PHE CB C 13 38.20 . . . . . . . . 117 PHE CB . 51919 1 432 . 1 . 1 117 117 PHE N N 15 116.81 0.04 . . . . . . . 117 PHE N . 51919 1 433 . 1 . 1 118 118 PRO CA C 13 62.83 . . . . . . . . 118 PRO CA . 51919 1 434 . 1 . 1 118 118 PRO CB C 13 30.99 . . . . . . . . 118 PRO CB . 51919 1 435 . 1 . 1 119 119 ASN H H 1 10.29 0.00 . . . . . . . 119 ASN H . 51919 1 436 . 1 . 1 119 119 ASN CA C 13 55.06 0.03 . . . . . . . 119 ASN CA . 51919 1 437 . 1 . 1 119 119 ASN CB C 13 37.45 0.09 . . . . . . . 119 ASN CB . 51919 1 438 . 1 . 1 119 119 ASN N N 15 114.15 0.03 . . . . . . . 119 ASN N . 51919 1 439 . 1 . 1 120 120 TRP H H 1 8.06 0.00 . . . . . . . 120 TRP H . 51919 1 440 . 1 . 1 120 120 TRP CA C 13 56.57 . . . . . . . . 120 TRP CA . 51919 1 441 . 1 . 1 120 120 TRP CB C 13 28.23 0.01 . . . . . . . 120 TRP CB . 51919 1 442 . 1 . 1 120 120 TRP N N 15 119.42 0.04 . . . . . . . 120 TRP N . 51919 1 443 . 1 . 1 121 121 TYR H H 1 9.38 0.00 . . . . . . . 121 TYR H . 51919 1 444 . 1 . 1 121 121 TYR CA C 13 56.09 0.02 . . . . . . . 121 TYR CA . 51919 1 445 . 1 . 1 121 121 TYR CB C 13 41.30 . . . . . . . . 121 TYR CB . 51919 1 446 . 1 . 1 121 121 TYR N N 15 119.24 0.00 . . . . . . . 121 TYR N . 51919 1 447 . 1 . 1 122 122 ILE H H 1 8.70 0.00 . . . . . . . 122 ILE H . 51919 1 448 . 1 . 1 122 122 ILE CA C 13 65.42 0.01 . . . . . . . 122 ILE CA . 51919 1 449 . 1 . 1 122 122 ILE CB C 13 36.07 0.01 . . . . . . . 122 ILE CB . 51919 1 450 . 1 . 1 122 122 ILE N N 15 124.82 0.01 . . . . . . . 122 ILE N . 51919 1 451 . 1 . 1 123 123 SER H H 1 8.96 0.00 . . . . . . . 123 SER H . 51919 1 452 . 1 . 1 123 123 SER CA C 13 56.88 . . . . . . . . 123 SER CA . 51919 1 453 . 1 . 1 123 123 SER CB C 13 66.89 . . . . . . . . 123 SER CB . 51919 1 454 . 1 . 1 123 123 SER N N 15 122.25 0.02 . . . . . . . 123 SER N . 51919 1 455 . 1 . 1 124 124 THR H H 1 9.01 0.00 . . . . . . . 124 THR H . 51919 1 456 . 1 . 1 124 124 THR CA C 13 58.14 0.01 . . . . . . . 124 THR CA . 51919 1 457 . 1 . 1 124 124 THR CB C 13 70.23 0.01 . . . . . . . 124 THR CB . 51919 1 458 . 1 . 1 124 124 THR N N 15 109.83 0.01 . . . . . . . 124 THR N . 51919 1 459 . 1 . 1 125 125 SER H H 1 9.53 0.00 . . . . . . . 125 SER H . 51919 1 460 . 1 . 1 125 125 SER CA C 13 56.23 0.01 . . . . . . . 125 SER CA . 51919 1 461 . 1 . 1 125 125 SER CB C 13 63.87 0.02 . . . . . . . 125 SER CB . 51919 1 462 . 1 . 1 125 125 SER N N 15 113.75 0.01 . . . . . . . 125 SER N . 51919 1 463 . 1 . 1 126 126 GLN H H 1 8.90 0.00 . . . . . . . 126 GLN H . 51919 1 464 . 1 . 1 126 126 GLN CA C 13 57.76 0.02 . . . . . . . 126 GLN CA . 51919 1 465 . 1 . 1 126 126 GLN CB C 13 28.01 0.02 . . . . . . . 126 GLN CB . 51919 1 466 . 1 . 1 126 126 GLN N N 15 122.06 0.01 . . . . . . . 126 GLN N . 51919 1 467 . 1 . 1 127 127 ALA H H 1 8.14 0.00 . . . . . . . 127 ALA H . 51919 1 468 . 1 . 1 127 127 ALA CA C 13 50.76 0.00 . . . . . . . 127 ALA CA . 51919 1 469 . 1 . 1 127 127 ALA CB C 13 19.09 0.00 . . . . . . . 127 ALA CB . 51919 1 470 . 1 . 1 127 127 ALA N N 15 120.93 0.00 . . . . . . . 127 ALA N . 51919 1 471 . 1 . 1 128 128 GLU H H 1 8.44 0.00 . . . . . . . 128 GLU H . 51919 1 472 . 1 . 1 128 128 GLU CA C 13 55.77 0.00 . . . . . . . 128 GLU CA . 51919 1 473 . 1 . 1 128 128 GLU CB C 13 30.41 0.01 . . . . . . . 128 GLU CB . 51919 1 474 . 1 . 1 128 128 GLU N N 15 117.19 0.02 . . . . . . . 128 GLU N . 51919 1 475 . 1 . 1 129 129 ASN H H 1 8.06 0.00 . . . . . . . 129 ASN H . 51919 1 476 . 1 . 1 129 129 ASN CA C 13 54.17 0.01 . . . . . . . 129 ASN CA . 51919 1 477 . 1 . 1 129 129 ASN CB C 13 37.29 0.00 . . . . . . . 129 ASN CB . 51919 1 478 . 1 . 1 129 129 ASN N N 15 113.85 0.02 . . . . . . . 129 ASN N . 51919 1 479 . 1 . 1 130 130 MET H H 1 8.83 0.00 . . . . . . . 130 MET H . 51919 1 480 . 1 . 1 130 130 MET CA C 13 51.31 . . . . . . . . 130 MET CA . 51919 1 481 . 1 . 1 130 130 MET CB C 13 30.82 . . . . . . . . 130 MET CB . 51919 1 482 . 1 . 1 130 130 MET N N 15 117.69 0.02 . . . . . . . 130 MET N . 51919 1 483 . 1 . 1 132 132 VAL H H 1 8.00 0.00 . . . . . . . 132 VAL H . 51919 1 484 . 1 . 1 132 132 VAL CA C 13 62.35 0.01 . . . . . . . 132 VAL CA . 51919 1 485 . 1 . 1 132 132 VAL CB C 13 31.45 0.08 . . . . . . . 132 VAL CB . 51919 1 486 . 1 . 1 132 132 VAL N N 15 125.47 0.01 . . . . . . . 132 VAL N . 51919 1 487 . 1 . 1 133 133 PHE H H 1 8.73 0.00 . . . . . . . 133 PHE H . 51919 1 488 . 1 . 1 133 133 PHE CA C 13 55.00 0.04 . . . . . . . 133 PHE CA . 51919 1 489 . 1 . 1 133 133 PHE CB C 13 41.41 0.02 . . . . . . . 133 PHE CB . 51919 1 490 . 1 . 1 133 133 PHE N N 15 124.58 0.02 . . . . . . . 133 PHE N . 51919 1 491 . 1 . 1 134 134 LEU H H 1 8.61 0.00 . . . . . . . 134 LEU H . 51919 1 492 . 1 . 1 134 134 LEU CA C 13 52.75 0.00 . . . . . . . 134 LEU CA . 51919 1 493 . 1 . 1 134 134 LEU CB C 13 43.26 0.01 . . . . . . . 134 LEU CB . 51919 1 494 . 1 . 1 134 134 LEU N N 15 119.99 0.00 . . . . . . . 134 LEU N . 51919 1 495 . 1 . 1 135 135 GLY H H 1 9.32 0.00 . . . . . . . 135 GLY H . 51919 1 496 . 1 . 1 135 135 GLY CA C 13 44.39 0.02 . . . . . . . 135 GLY CA . 51919 1 497 . 1 . 1 135 135 GLY N N 15 114.74 0.00 . . . . . . . 135 GLY N . 51919 1 498 . 1 . 1 136 136 GLY H H 1 8.53 0.00 . . . . . . . 136 GLY H . 51919 1 499 . 1 . 1 136 136 GLY CA C 13 43.68 0.03 . . . . . . . 136 GLY CA . 51919 1 500 . 1 . 1 136 136 GLY N N 15 110.04 0.00 . . . . . . . 136 GLY N . 51919 1 501 . 1 . 1 137 137 THR H H 1 7.35 0.00 . . . . . . . 137 THR H . 51919 1 502 . 1 . 1 137 137 THR CA C 13 60.72 . . . . . . . . 137 THR CA . 51919 1 503 . 1 . 1 137 137 THR CB C 13 69.82 . . . . . . . . 137 THR CB . 51919 1 504 . 1 . 1 137 137 THR N N 15 112.18 0.00 . . . . . . . 137 THR N . 51919 1 505 . 1 . 1 138 138 LYS H H 1 8.41 0.00 . . . . . . . 138 LYS H . 51919 1 506 . 1 . 1 138 138 LYS N N 15 124.77 0.01 . . . . . . . 138 LYS N . 51919 1 507 . 1 . 1 139 139 GLY H H 1 8.71 0.00 . . . . . . . 139 GLY H . 51919 1 508 . 1 . 1 139 139 GLY CA C 13 44.91 0.04 . . . . . . . 139 GLY CA . 51919 1 509 . 1 . 1 139 139 GLY N N 15 111.50 0.00 . . . . . . . 139 GLY N . 51919 1 510 . 1 . 1 140 140 GLY H H 1 8.17 0.00 . . . . . . . 140 GLY H . 51919 1 511 . 1 . 1 140 140 GLY CA C 13 44.15 0.05 . . . . . . . 140 GLY CA . 51919 1 512 . 1 . 1 140 140 GLY N N 15 109.38 0.00 . . . . . . . 140 GLY N . 51919 1 513 . 1 . 1 141 141 GLN H H 1 8.42 0.00 . . . . . . . 141 GLN H . 51919 1 514 . 1 . 1 141 141 GLN CA C 13 56.03 0.03 . . . . . . . 141 GLN CA . 51919 1 515 . 1 . 1 141 141 GLN CB C 13 28.81 0.04 . . . . . . . 141 GLN CB . 51919 1 516 . 1 . 1 141 141 GLN N N 15 120.01 0.02 . . . . . . . 141 GLN N . 51919 1 517 . 1 . 1 142 142 ASP H H 1 7.72 0.00 . . . . . . . 142 ASP H . 51919 1 518 . 1 . 1 142 142 ASP CA C 13 53.89 . . . . . . . . 142 ASP CA . 51919 1 519 . 1 . 1 142 142 ASP N N 15 119.27 0.00 . . . . . . . 142 ASP N . 51919 1 520 . 1 . 1 143 143 ILE H H 1 9.20 0.00 . . . . . . . 143 ILE H . 51919 1 521 . 1 . 1 143 143 ILE N N 15 125.98 0.00 . . . . . . . 143 ILE N . 51919 1 522 . 1 . 1 144 144 THR H H 1 8.04 0.00 . . . . . . . 144 THR H . 51919 1 523 . 1 . 1 144 144 THR N N 15 111.82 0.11 . . . . . . . 144 THR N . 51919 1 524 . 1 . 1 145 145 ASP H H 1 7.49 0.00 . . . . . . . 145 ASP H . 51919 1 525 . 1 . 1 145 145 ASP CA C 13 51.57 0.02 . . . . . . . 145 ASP CA . 51919 1 526 . 1 . 1 145 145 ASP CB C 13 42.51 0.04 . . . . . . . 145 ASP CB . 51919 1 527 . 1 . 1 145 145 ASP N N 15 119.72 0.00 . . . . . . . 145 ASP N . 51919 1 528 . 1 . 1 146 146 PHE H H 1 9.35 0.00 . . . . . . . 146 PHE H . 51919 1 529 . 1 . 1 146 146 PHE CA C 13 56.07 0.01 . . . . . . . 146 PHE CA . 51919 1 530 . 1 . 1 146 146 PHE CB C 13 43.82 0.01 . . . . . . . 146 PHE CB . 51919 1 531 . 1 . 1 146 146 PHE N N 15 117.15 0.01 . . . . . . . 146 PHE N . 51919 1 532 . 1 . 1 147 147 THR H H 1 9.56 0.00 . . . . . . . 147 THR H . 51919 1 533 . 1 . 1 147 147 THR CA C 13 59.97 0.01 . . . . . . . 147 THR CA . 51919 1 534 . 1 . 1 147 147 THR CB C 13 70.77 0.01 . . . . . . . 147 THR CB . 51919 1 535 . 1 . 1 147 147 THR N N 15 109.89 0.01 . . . . . . . 147 THR N . 51919 1 536 . 1 . 1 148 148 MET H H 1 8.64 0.00 . . . . . . . 148 MET H . 51919 1 537 . 1 . 1 148 148 MET CA C 13 53.20 0.04 . . . . . . . 148 MET CA . 51919 1 538 . 1 . 1 148 148 MET CB C 13 36.71 0.01 . . . . . . . 148 MET CB . 51919 1 539 . 1 . 1 148 148 MET N N 15 121.19 0.01 . . . . . . . 148 MET N . 51919 1 540 . 1 . 1 149 149 GLN H H 1 8.39 0.00 . . . . . . . 149 GLN H . 51919 1 541 . 1 . 1 149 149 GLN CA C 13 53.81 0.00 . . . . . . . 149 GLN CA . 51919 1 542 . 1 . 1 149 149 GLN CB C 13 29.43 0.01 . . . . . . . 149 GLN CB . 51919 1 543 . 1 . 1 149 149 GLN N N 15 123.50 0.01 . . . . . . . 149 GLN N . 51919 1 544 . 1 . 1 150 150 PHE H H 1 8.71 0.00 . . . . . . . 150 PHE H . 51919 1 545 . 1 . 1 150 150 PHE CA C 13 58.00 0.00 . . . . . . . 150 PHE CA . 51919 1 546 . 1 . 1 150 150 PHE CB C 13 38.66 0.01 . . . . . . . 150 PHE CB . 51919 1 547 . 1 . 1 150 150 PHE N N 15 123.52 0.01 . . . . . . . 150 PHE N . 51919 1 548 . 1 . 1 151 151 VAL H H 1 8.02 0.00 . . . . . . . 151 VAL H . 51919 1 549 . 1 . 1 151 151 VAL CA C 13 60.97 0.00 . . . . . . . 151 VAL CA . 51919 1 550 . 1 . 1 151 151 VAL CB C 13 32.97 . . . . . . . . 151 VAL CB . 51919 1 551 . 1 . 1 151 151 VAL N N 15 122.62 0.01 . . . . . . . 151 VAL N . 51919 1 552 . 1 . 1 152 152 SER H H 1 8.38 0.00 . . . . . . . 152 SER H . 51919 1 553 . 1 . 1 152 152 SER CA C 13 58.06 0.01 . . . . . . . 152 SER CA . 51919 1 554 . 1 . 1 152 152 SER CB C 13 63.54 0.12 . . . . . . . 152 SER CB . 51919 1 555 . 1 . 1 152 152 SER N N 15 119.60 0.00 . . . . . . . 152 SER N . 51919 1 556 . 1 . 1 153 153 SER H H 1 7.97 0.00 . . . . . . . 153 SER H . 51919 1 557 . 1 . 1 153 153 SER CA C 13 59.52 . . . . . . . . 153 SER CA . 51919 1 558 . 1 . 1 153 153 SER CB C 13 64.28 . . . . . . . . 153 SER CB . 51919 1 559 . 1 . 1 153 153 SER N N 15 122.68 0.05 . . . . . . . 153 SER N . 51919 1 stop_ save_