data_51938 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51938 _Entry.Title ; 1H, 13C, 15N chemical shifts of human IL-1b at pH 7.4 and 296 K in the presence of antagonist S-2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-04-25 _Entry.Accession_date 2023-04-25 _Entry.Last_release_date 2023-04-25 _Entry.Original_release_date 2023-04-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 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 . . . . 51938 2 Jacob Brady . . . . 51938 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51938 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 272 51938 '15N chemical shifts' 137 51938 '1H chemical shifts' 271 51938 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 2023-04-25 update BMRB 'update entry citation' 51938 1 . . 2023-09-07 2023-04-25 original author 'original release' 51938 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' 51938 BMRB 51919 '1H, 13C, 15N chemical shifts of human IL-1b at pH 7.4 and 309 K' 51938 BMRB 51950 '1H, 13C, 15N chemical shifts of human IL-1b (V47A) at pH 7.4 at 296 K and 309 K' 51938 PDB 8C3U 'x-ray structure of hIL-1b in complex with the compound antagonist S-2' 51938 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51938 _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 . . . . 51938 1 2 Konstanze Hurth . . . . 51938 1 3 Jean-Michel Rondeau . . . . 51938 1 4 Anna Vulpetti . . . . 51938 1 5 Daniela Ostermeier . . . . 51938 1 6 Andreas Boettcher . . . . 51938 1 7 Jacob Brady . . . . 51938 1 8 Michael Hediger . . . . 51938 1 9 Sylvie Lehmann . . . . 51938 1 10 Elke Koch . . . . 51938 1 11 Anke Blechschmidt . . . . 51938 1 12 Rina Yamamoto . . . . 51938 1 13 Valentina Tundo-Dottorello . . . . 51938 1 14 Sandra Haenni-Holzinger . . . . 51938 1 15 Christian Kaiser . . . . 51938 1 16 Philipp Lehr . . . . 51938 1 17 Andreas Lingel . . . . 51938 1 18 Lucca Mureddu . . . . 51938 1 19 Christian Schleberger . . . . 51938 1 20 Jutta Blank . . . . 51938 1 21 Paul Ramage . . . . 51938 1 22 Felix Freuler . . . . 51938 1 23 Joerg Eder . . . . 51938 1 24 Frederic Bornancin . . . . 51938 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51938 _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 ; The antagonist S-2: Mol weight 469.45; Formula C26H19N3O6; PDB ligand ID is T9C. ; _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 . . . 51938 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51938 _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 . 51938 1 2 . PRO . 51938 1 3 . VAL . 51938 1 4 . ARG . 51938 1 5 . SER . 51938 1 6 . LEU . 51938 1 7 . ASN . 51938 1 8 . CYS . 51938 1 9 . THR . 51938 1 10 . LEU . 51938 1 11 . ARG . 51938 1 12 . ASP . 51938 1 13 . SER . 51938 1 14 . GLN . 51938 1 15 . GLN . 51938 1 16 . LYS . 51938 1 17 . SER . 51938 1 18 . LEU . 51938 1 19 . VAL . 51938 1 20 . MET . 51938 1 21 . SER . 51938 1 22 . GLY . 51938 1 23 . PRO . 51938 1 24 . TYR . 51938 1 25 . GLU . 51938 1 26 . LEU . 51938 1 27 . LYS . 51938 1 28 . ALA . 51938 1 29 . LEU . 51938 1 30 . HIS . 51938 1 31 . LEU . 51938 1 32 . GLN . 51938 1 33 . GLY . 51938 1 34 . GLN . 51938 1 35 . ASP . 51938 1 36 . MET . 51938 1 37 . GLU . 51938 1 38 . GLN . 51938 1 39 . GLN . 51938 1 40 . VAL . 51938 1 41 . VAL . 51938 1 42 . PHE . 51938 1 43 . SER . 51938 1 44 . MET . 51938 1 45 . SER . 51938 1 46 . PHE . 51938 1 47 . VAL . 51938 1 48 . GLN . 51938 1 49 . GLY . 51938 1 50 . GLU . 51938 1 51 . GLU . 51938 1 52 . SER . 51938 1 53 . ASN . 51938 1 54 . ASP . 51938 1 55 . LYS . 51938 1 56 . ILE . 51938 1 57 . PRO . 51938 1 58 . VAL . 51938 1 59 . ALA . 51938 1 60 . LEU . 51938 1 61 . GLY . 51938 1 62 . LEU . 51938 1 63 . LYS . 51938 1 64 . GLU . 51938 1 65 . LYS . 51938 1 66 . ASN . 51938 1 67 . LEU . 51938 1 68 . TYR . 51938 1 69 . LEU . 51938 1 70 . SER . 51938 1 71 . CYS . 51938 1 72 . VAL . 51938 1 73 . LEU . 51938 1 74 . LYS . 51938 1 75 . ASP . 51938 1 76 . ASP . 51938 1 77 . LYS . 51938 1 78 . PRO . 51938 1 79 . THR . 51938 1 80 . LEU . 51938 1 81 . GLN . 51938 1 82 . LEU . 51938 1 83 . GLU . 51938 1 84 . SER . 51938 1 85 . VAL . 51938 1 86 . ASP . 51938 1 87 . PRO . 51938 1 88 . LYS . 51938 1 89 . ASN . 51938 1 90 . TYR . 51938 1 91 . PRO . 51938 1 92 . LYS . 51938 1 93 . LYS . 51938 1 94 . LYS . 51938 1 95 . MET . 51938 1 96 . GLU . 51938 1 97 . LYS . 51938 1 98 . ARG . 51938 1 99 . PHE . 51938 1 100 . VAL . 51938 1 101 . PHE . 51938 1 102 . ASN . 51938 1 103 . LYS . 51938 1 104 . ILE . 51938 1 105 . GLU . 51938 1 106 . ILE . 51938 1 107 . ASN . 51938 1 108 . ASN . 51938 1 109 . LYS . 51938 1 110 . LEU . 51938 1 111 . GLU . 51938 1 112 . PHE . 51938 1 113 . GLU . 51938 1 114 . SER . 51938 1 115 . ALA . 51938 1 116 . GLN . 51938 1 117 . PHE . 51938 1 118 . PRO . 51938 1 119 . ASN . 51938 1 120 . TRP . 51938 1 121 . TYR . 51938 1 122 . ILE . 51938 1 123 . SER . 51938 1 124 . THR . 51938 1 125 . SER . 51938 1 126 . GLN . 51938 1 127 . ALA . 51938 1 128 . GLU . 51938 1 129 . ASN . 51938 1 130 . MET . 51938 1 131 . PRO . 51938 1 132 . VAL . 51938 1 133 . PHE . 51938 1 134 . LEU . 51938 1 135 . GLY . 51938 1 136 . GLY . 51938 1 137 . THR . 51938 1 138 . LYS . 51938 1 139 . GLY . 51938 1 140 . GLY . 51938 1 141 . GLN . 51938 1 142 . ASP . 51938 1 143 . ILE . 51938 1 144 . THR . 51938 1 145 . ASP . 51938 1 146 . PHE . 51938 1 147 . THR . 51938 1 148 . MET . 51938 1 149 . GLN . 51938 1 150 . PHE . 51938 1 151 . VAL . 51938 1 152 . SER . 51938 1 153 . SER . 51938 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 51938 1 . PRO 2 2 51938 1 . VAL 3 3 51938 1 . ARG 4 4 51938 1 . SER 5 5 51938 1 . LEU 6 6 51938 1 . ASN 7 7 51938 1 . CYS 8 8 51938 1 . THR 9 9 51938 1 . LEU 10 10 51938 1 . ARG 11 11 51938 1 . ASP 12 12 51938 1 . SER 13 13 51938 1 . GLN 14 14 51938 1 . GLN 15 15 51938 1 . LYS 16 16 51938 1 . SER 17 17 51938 1 . LEU 18 18 51938 1 . VAL 19 19 51938 1 . MET 20 20 51938 1 . SER 21 21 51938 1 . GLY 22 22 51938 1 . PRO 23 23 51938 1 . TYR 24 24 51938 1 . GLU 25 25 51938 1 . LEU 26 26 51938 1 . LYS 27 27 51938 1 . ALA 28 28 51938 1 . LEU 29 29 51938 1 . HIS 30 30 51938 1 . LEU 31 31 51938 1 . GLN 32 32 51938 1 . GLY 33 33 51938 1 . GLN 34 34 51938 1 . ASP 35 35 51938 1 . MET 36 36 51938 1 . GLU 37 37 51938 1 . GLN 38 38 51938 1 . GLN 39 39 51938 1 . VAL 40 40 51938 1 . VAL 41 41 51938 1 . PHE 42 42 51938 1 . SER 43 43 51938 1 . MET 44 44 51938 1 . SER 45 45 51938 1 . PHE 46 46 51938 1 . VAL 47 47 51938 1 . GLN 48 48 51938 1 . GLY 49 49 51938 1 . GLU 50 50 51938 1 . GLU 51 51 51938 1 . SER 52 52 51938 1 . ASN 53 53 51938 1 . ASP 54 54 51938 1 . LYS 55 55 51938 1 . ILE 56 56 51938 1 . PRO 57 57 51938 1 . VAL 58 58 51938 1 . ALA 59 59 51938 1 . LEU 60 60 51938 1 . GLY 61 61 51938 1 . LEU 62 62 51938 1 . LYS 63 63 51938 1 . GLU 64 64 51938 1 . LYS 65 65 51938 1 . ASN 66 66 51938 1 . LEU 67 67 51938 1 . TYR 68 68 51938 1 . LEU 69 69 51938 1 . SER 70 70 51938 1 . CYS 71 71 51938 1 . VAL 72 72 51938 1 . LEU 73 73 51938 1 . LYS 74 74 51938 1 . ASP 75 75 51938 1 . ASP 76 76 51938 1 . LYS 77 77 51938 1 . PRO 78 78 51938 1 . THR 79 79 51938 1 . LEU 80 80 51938 1 . GLN 81 81 51938 1 . LEU 82 82 51938 1 . GLU 83 83 51938 1 . SER 84 84 51938 1 . VAL 85 85 51938 1 . ASP 86 86 51938 1 . PRO 87 87 51938 1 . LYS 88 88 51938 1 . ASN 89 89 51938 1 . TYR 90 90 51938 1 . PRO 91 91 51938 1 . LYS 92 92 51938 1 . LYS 93 93 51938 1 . LYS 94 94 51938 1 . MET 95 95 51938 1 . GLU 96 96 51938 1 . LYS 97 97 51938 1 . ARG 98 98 51938 1 . PHE 99 99 51938 1 . VAL 100 100 51938 1 . PHE 101 101 51938 1 . ASN 102 102 51938 1 . LYS 103 103 51938 1 . ILE 104 104 51938 1 . GLU 105 105 51938 1 . ILE 106 106 51938 1 . ASN 107 107 51938 1 . ASN 108 108 51938 1 . LYS 109 109 51938 1 . LEU 110 110 51938 1 . GLU 111 111 51938 1 . PHE 112 112 51938 1 . GLU 113 113 51938 1 . SER 114 114 51938 1 . ALA 115 115 51938 1 . GLN 116 116 51938 1 . PHE 117 117 51938 1 . PRO 118 118 51938 1 . ASN 119 119 51938 1 . TRP 120 120 51938 1 . TYR 121 121 51938 1 . ILE 122 122 51938 1 . SER 123 123 51938 1 . THR 124 124 51938 1 . SER 125 125 51938 1 . GLN 126 126 51938 1 . ALA 127 127 51938 1 . GLU 128 128 51938 1 . ASN 129 129 51938 1 . MET 130 130 51938 1 . PRO 131 131 51938 1 . VAL 132 132 51938 1 . PHE 133 133 51938 1 . LEU 134 134 51938 1 . GLY 135 135 51938 1 . GLY 136 136 51938 1 . THR 137 137 51938 1 . LYS 138 138 51938 1 . GLY 139 139 51938 1 . GLY 140 140 51938 1 . GLN 141 141 51938 1 . ASP 142 142 51938 1 . ILE 143 143 51938 1 . THR 144 144 51938 1 . ASP 145 145 51938 1 . PHE 146 146 51938 1 . THR 147 147 51938 1 . MET 148 148 51938 1 . GLN 149 149 51938 1 . PHE 150 150 51938 1 . VAL 151 151 51938 1 . SER 152 152 51938 1 . SER 153 153 51938 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 51938 _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 . . . . . . . . . . . . . 51938 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 51938 _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 . . . 51938 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51938 _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 . . . . 51938 1 2 NaCl 'natural abundance' . . . . . . 140 . . mM . . . . 51938 1 3 KCl 'natural abundance' . . . . . . 3 . . mM . . . . 51938 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 51938 _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 51938 1 pH 7.4 . pH 51938 1 temperature 309 . K 51938 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51938 _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 . 51938 1 'data analysis' . 51938 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 51938 _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 51938 _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 . . . . . . . . . . . . . . . . . 51938 1 2 '2D 1H-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51938 1 3 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51938 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 51938 _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 . . . . . 51938 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 51938 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name IL1b_S2.xlsx _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' . . . 51938 1 2 '2D 1H-13C HMQC' . . . 51938 1 3 '2D 1H-15N HSQC' . . . 51938 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 . . 51938 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 HA H 1 4.42 0.01 . . . . . . . 2 PRO HA . 51938 1 2 . 1 . 1 2 2 PRO CA C 13 62.18 0.10 . . . . . . . 2 PRO CA . 51938 1 3 . 1 . 1 2 2 PRO CB C 13 31.82 0.02 . . . . . . . 2 PRO CB . 51938 1 4 . 1 . 1 3 3 VAL H H 1 7.95 0.00 . . . . . . . 3 VAL H . 51938 1 5 . 1 . 1 3 3 VAL HA H 1 4.40 0.05 . . . . . . . 3 VAL HA . 51938 1 6 . 1 . 1 3 3 VAL CA C 13 61.48 0.46 . . . . . . . 3 VAL CA . 51938 1 7 . 1 . 1 3 3 VAL CB C 13 32.61 0.22 . . . . . . . 3 VAL CB . 51938 1 8 . 1 . 1 3 3 VAL N N 15 118.01 0.06 . . . . . . . 3 VAL N . 51938 1 9 . 1 . 1 4 4 ARG H H 1 8.87 0.01 . . . . . . . 4 ARG H . 51938 1 10 . 1 . 1 4 4 ARG HA H 1 4.40 0.03 . . . . . . . 4 ARG HA . 51938 1 11 . 1 . 1 4 4 ARG CA C 13 53.30 0.14 . . . . . . . 4 ARG CA . 51938 1 12 . 1 . 1 4 4 ARG CB C 13 32.68 0.05 . . . . . . . 4 ARG CB . 51938 1 13 . 1 . 1 4 4 ARG N N 15 127.81 0.05 . . . . . . . 4 ARG N . 51938 1 14 . 1 . 1 5 5 SER H H 1 7.91 0.01 . . . . . . . 5 SER H . 51938 1 15 . 1 . 1 5 5 SER HA H 1 5.66 0.01 . . . . . . . 5 SER HA . 51938 1 16 . 1 . 1 5 5 SER CA C 13 56.50 0.05 . . . . . . . 5 SER CA . 51938 1 17 . 1 . 1 5 5 SER CB C 13 65.51 0.19 . . . . . . . 5 SER CB . 51938 1 18 . 1 . 1 5 5 SER N N 15 113.13 0.11 . . . . . . . 5 SER N . 51938 1 19 . 1 . 1 6 6 LEU H H 1 9.15 0.01 . . . . . . . 6 LEU H . 51938 1 20 . 1 . 1 6 6 LEU HA H 1 4.70 0.01 . . . . . . . 6 LEU HA . 51938 1 21 . 1 . 1 6 6 LEU CA C 13 53.28 0.04 . . . . . . . 6 LEU CA . 51938 1 22 . 1 . 1 6 6 LEU CB C 13 45.91 0.27 . . . . . . . 6 LEU CB . 51938 1 23 . 1 . 1 6 6 LEU N N 15 123.80 0.05 . . . . . . . 6 LEU N . 51938 1 24 . 1 . 1 7 7 ASN H H 1 8.79 0.01 . . . . . . . 7 ASN H . 51938 1 25 . 1 . 1 7 7 ASN HA H 1 6.21 0.01 . . . . . . . 7 ASN HA . 51938 1 26 . 1 . 1 7 7 ASN CA C 13 51.44 0.13 . . . . . . . 7 ASN CA . 51938 1 27 . 1 . 1 7 7 ASN CB C 13 38.91 0.03 . . . . . . . 7 ASN CB . 51938 1 28 . 1 . 1 7 7 ASN N N 15 120.68 0.04 . . . . . . . 7 ASN N . 51938 1 29 . 1 . 1 8 8 CYS H H 1 9.61 0.01 . . . . . . . 8 CYS H . 51938 1 30 . 1 . 1 8 8 CYS HA H 1 5.64 0.16 . . . . . . . 8 CYS HA . 51938 1 31 . 1 . 1 8 8 CYS CA C 13 55.24 0.14 . . . . . . . 8 CYS CA . 51938 1 32 . 1 . 1 8 8 CYS CB C 13 32.33 0.21 . . . . . . . 8 CYS CB . 51938 1 33 . 1 . 1 8 8 CYS N N 15 118.08 0.05 . . . . . . . 8 CYS N . 51938 1 34 . 1 . 1 9 9 THR H H 1 8.97 0.01 . . . . . . . 9 THR H . 51938 1 35 . 1 . 1 9 9 THR HA H 1 5.00 0.01 . . . . . . . 9 THR HA . 51938 1 36 . 1 . 1 9 9 THR CA C 13 59.35 0.03 . . . . . . . 9 THR CA . 51938 1 37 . 1 . 1 9 9 THR CB C 13 71.50 0.01 . . . . . . . 9 THR CB . 51938 1 38 . 1 . 1 9 9 THR N N 15 109.47 0.03 . . . . . . . 9 THR N . 51938 1 39 . 1 . 1 10 10 LEU H H 1 9.39 0.01 . . . . . . . 10 LEU H . 51938 1 40 . 1 . 1 10 10 LEU HA H 1 5.36 0.00 . . . . . . . 10 LEU HA . 51938 1 41 . 1 . 1 10 10 LEU CA C 13 53.17 0.04 . . . . . . . 10 LEU CA . 51938 1 42 . 1 . 1 10 10 LEU CB C 13 46.49 0.01 . . . . . . . 10 LEU CB . 51938 1 43 . 1 . 1 10 10 LEU N N 15 120.48 0.04 . . . . . . . 10 LEU N . 51938 1 44 . 1 . 1 11 11 ARG H H 1 8.54 0.10 . . . . . . . 11 ARG H . 51938 1 45 . 1 . 1 11 11 ARG HA H 1 5.19 0.01 . . . . . . . 11 ARG HA . 51938 1 46 . 1 . 1 11 11 ARG CA C 13 53.69 0.02 . . . . . . . 11 ARG CA . 51938 1 47 . 1 . 1 11 11 ARG CB C 13 34.44 0.00 . . . . . . . 11 ARG CB . 51938 1 48 . 1 . 1 11 11 ARG N N 15 119.27 0.04 . . . . . . . 11 ARG N . 51938 1 49 . 1 . 1 12 12 ASP H H 1 8.70 0.01 . . . . . . . 12 ASP H . 51938 1 50 . 1 . 1 12 12 ASP CA C 13 52.68 0.00 . . . . . . . 12 ASP CA . 51938 1 51 . 1 . 1 12 12 ASP CB C 13 40.34 0.00 . . . . . . . 12 ASP CB . 51938 1 52 . 1 . 1 12 12 ASP N N 15 121.14 0.03 . . . . . . . 12 ASP N . 51938 1 53 . 1 . 1 13 13 SER H H 1 7.45 0.01 . . . . . . . 13 SER H . 51938 1 54 . 1 . 1 13 13 SER HA H 1 3.91 0.00 . . . . . . . 13 SER HA . 51938 1 55 . 1 . 1 13 13 SER CA C 13 59.88 0.00 . . . . . . . 13 SER CA . 51938 1 56 . 1 . 1 13 13 SER CB C 13 61.71 0.03 . . . . . . . 13 SER CB . 51938 1 57 . 1 . 1 13 13 SER N N 15 114.60 0.01 . . . . . . . 13 SER N . 51938 1 58 . 1 . 1 14 14 GLN H H 1 7.97 0.01 . . . . . . . 14 GLN H . 51938 1 59 . 1 . 1 14 14 GLN HA H 1 4.45 0.01 . . . . . . . 14 GLN HA . 51938 1 60 . 1 . 1 14 14 GLN CA C 13 54.82 0.06 . . . . . . . 14 GLN CA . 51938 1 61 . 1 . 1 14 14 GLN CB C 13 27.54 0.00 . . . . . . . 14 GLN CB . 51938 1 62 . 1 . 1 14 14 GLN N N 15 120.37 0.05 . . . . . . . 14 GLN N . 51938 1 63 . 1 . 1 15 15 GLN H H 1 8.36 0.00 . . . . . . . 15 GLN H . 51938 1 64 . 1 . 1 15 15 GLN HA H 1 3.61 0.01 . . . . . . . 15 GLN HA . 51938 1 65 . 1 . 1 15 15 GLN CA C 13 56.99 0.00 . . . . . . . 15 GLN CA . 51938 1 66 . 1 . 1 15 15 GLN CB C 13 24.44 0.01 . . . . . . . 15 GLN CB . 51938 1 67 . 1 . 1 15 15 GLN N N 15 111.03 0.34 . . . . . . . 15 GLN N . 51938 1 68 . 1 . 1 16 16 LYS H H 1 8.37 0.01 . . . . . . . 16 LYS H . 51938 1 69 . 1 . 1 16 16 LYS HA H 1 3.50 0.03 . . . . . . . 16 LYS HA . 51938 1 70 . 1 . 1 16 16 LYS CA C 13 58.78 0.09 . . . . . . . 16 LYS CA . 51938 1 71 . 1 . 1 16 16 LYS CB C 13 29.55 0.01 . . . . . . . 16 LYS CB . 51938 1 72 . 1 . 1 16 16 LYS N N 15 120.03 0.05 . . . . . . . 16 LYS N . 51938 1 73 . 1 . 1 17 17 SER H H 1 8.22 0.01 . . . . . . . 17 SER H . 51938 1 74 . 1 . 1 17 17 SER HA H 1 4.80 0.00 . . . . . . . 17 SER HA . 51938 1 75 . 1 . 1 17 17 SER CA C 13 58.91 0.00 . . . . . . . 17 SER CA . 51938 1 76 . 1 . 1 17 17 SER CB C 13 65.19 0.01 . . . . . . . 17 SER CB . 51938 1 77 . 1 . 1 17 17 SER N N 15 119.57 0.03 . . . . . . . 17 SER N . 51938 1 78 . 1 . 1 18 18 LEU H H 1 8.77 0.00 . . . . . . . 18 LEU H . 51938 1 79 . 1 . 1 18 18 LEU HA H 1 5.29 0.01 . . . . . . . 18 LEU HA . 51938 1 80 . 1 . 1 18 18 LEU CA C 13 54.14 0.02 . . . . . . . 18 LEU CA . 51938 1 81 . 1 . 1 18 18 LEU CB C 13 41.79 0.06 . . . . . . . 18 LEU CB . 51938 1 82 . 1 . 1 18 18 LEU N N 15 122.16 0.04 . . . . . . . 18 LEU N . 51938 1 83 . 1 . 1 19 19 VAL H H 1 8.74 0.01 . . . . . . . 19 VAL H . 51938 1 84 . 1 . 1 19 19 VAL HA H 1 4.60 0.01 . . . . . . . 19 VAL HA . 51938 1 85 . 1 . 1 19 19 VAL CA C 13 58.61 0.02 . . . . . . . 19 VAL CA . 51938 1 86 . 1 . 1 19 19 VAL CB C 13 35.70 0.09 . . . . . . . 19 VAL CB . 51938 1 87 . 1 . 1 19 19 VAL N N 15 115.38 0.05 . . . . . . . 19 VAL N . 51938 1 88 . 1 . 1 20 20 MET H H 1 8.66 0.01 . . . . . . . 20 MET H . 51938 1 89 . 1 . 1 20 20 MET HA H 1 4.82 0.01 . . . . . . . 20 MET HA . 51938 1 90 . 1 . 1 20 20 MET CA C 13 55.04 0.03 . . . . . . . 20 MET CA . 51938 1 91 . 1 . 1 20 20 MET CB C 13 31.35 0.04 . . . . . . . 20 MET CB . 51938 1 92 . 1 . 1 20 20 MET N N 15 120.45 0.14 . . . . . . . 20 MET N . 51938 1 93 . 1 . 1 21 21 SER H H 1 8.60 0.01 . . . . . . . 21 SER H . 51938 1 94 . 1 . 1 21 21 SER HA H 1 4.41 0.01 . . . . . . . 21 SER HA . 51938 1 95 . 1 . 1 21 21 SER CA C 13 56.36 0.00 . . . . . . . 21 SER CA . 51938 1 96 . 1 . 1 21 21 SER CB C 13 62.68 0.00 . . . . . . . 21 SER CB . 51938 1 97 . 1 . 1 21 21 SER N N 15 119.78 0.08 . . . . . . . 21 SER N . 51938 1 98 . 1 . 1 22 22 GLY H H 1 8.08 0.01 . . . . . . . 22 GLY H . 51938 1 99 . 1 . 1 22 22 GLY HA2 H 1 3.90 0.00 . . . . . . . 22 GLY HA2 . 51938 1 100 . 1 . 1 22 22 GLY HA3 H 1 4.05 0.00 . . . . . . . 22 GLY HA3 . 51938 1 101 . 1 . 1 22 22 GLY CA C 13 44.00 0.00 . . . . . . . 22 GLY CA . 51938 1 102 . 1 . 1 22 22 GLY N N 15 111.70 0.06 . . . . . . . 22 GLY N . 51938 1 103 . 1 . 1 23 23 PRO CA C 13 63.65 0.00 . . . . . . . 23 PRO CA . 51938 1 104 . 1 . 1 23 23 PRO CB C 13 30.92 0.00 . . . . . . . 23 PRO CB . 51938 1 105 . 1 . 1 24 24 TYR H H 1 7.99 0.00 . . . . . . . 24 TYR H . 51938 1 106 . 1 . 1 24 24 TYR HA H 1 4.70 0.00 . . . . . . . 24 TYR HA . 51938 1 107 . 1 . 1 24 24 TYR CA C 13 55.37 0.00 . . . . . . . 24 TYR CA . 51938 1 108 . 1 . 1 24 24 TYR CB C 13 38.82 0.00 . . . . . . . 24 TYR CB . 51938 1 109 . 1 . 1 24 24 TYR N N 15 110.32 0.13 . . . . . . . 24 TYR N . 51938 1 110 . 1 . 1 25 25 GLU H H 1 7.11 0.01 . . . . . . . 25 GLU H . 51938 1 111 . 1 . 1 25 25 GLU HA H 1 4.55 0.00 . . . . . . . 25 GLU HA . 51938 1 112 . 1 . 1 25 25 GLU CA C 13 55.46 0.02 . . . . . . . 25 GLU CA . 51938 1 113 . 1 . 1 25 25 GLU CB C 13 34.14 0.01 . . . . . . . 25 GLU CB . 51938 1 114 . 1 . 1 25 25 GLU N N 15 119.39 0.04 . . . . . . . 25 GLU N . 51938 1 115 . 1 . 1 26 26 LEU H H 1 8.59 0.03 . . . . . . . 26 LEU H . 51938 1 116 . 1 . 1 26 26 LEU HA H 1 5.17 0.01 . . . . . . . 26 LEU HA . 51938 1 117 . 1 . 1 26 26 LEU CA C 13 52.47 0.03 . . . . . . . 26 LEU CA . 51938 1 118 . 1 . 1 26 26 LEU CB C 13 44.99 0.02 . . . . . . . 26 LEU CB . 51938 1 119 . 1 . 1 26 26 LEU N N 15 122.92 0.04 . . . . . . . 26 LEU N . 51938 1 120 . 1 . 1 27 27 LYS H H 1 9.15 0.01 . . . . . . . 27 LYS H . 51938 1 121 . 1 . 1 27 27 LYS HA H 1 5.08 0.02 . . . . . . . 27 LYS HA . 51938 1 122 . 1 . 1 27 27 LYS CA C 13 54.57 0.07 . . . . . . . 27 LYS CA . 51938 1 123 . 1 . 1 27 27 LYS CB C 13 36.99 0.01 . . . . . . . 27 LYS CB . 51938 1 124 . 1 . 1 27 27 LYS N N 15 119.27 0.06 . . . . . . . 27 LYS N . 51938 1 125 . 1 . 1 28 28 ALA H H 1 7.52 0.00 . . . . . . . 28 ALA H . 51938 1 126 . 1 . 1 28 28 ALA HA H 1 6.09 0.01 . . . . . . . 28 ALA HA . 51938 1 127 . 1 . 1 28 28 ALA CA C 13 48.96 0.04 . . . . . . . 28 ALA CA . 51938 1 128 . 1 . 1 28 28 ALA CB C 13 21.17 0.08 . . . . . . . 28 ALA CB . 51938 1 129 . 1 . 1 28 28 ALA N N 15 118.73 0.06 . . . . . . . 28 ALA N . 51938 1 130 . 1 . 1 29 29 LEU H H 1 9.39 0.01 . . . . . . . 29 LEU H . 51938 1 131 . 1 . 1 29 29 LEU HA H 1 4.77 0.00 . . . . . . . 29 LEU HA . 51938 1 132 . 1 . 1 29 29 LEU CA C 13 55.05 0.00 . . . . . . . 29 LEU CA . 51938 1 133 . 1 . 1 29 29 LEU CB C 13 43.88 0.00 . . . . . . . 29 LEU CB . 51938 1 134 . 1 . 1 29 29 LEU N N 15 125.78 0.04 . . . . . . . 29 LEU N . 51938 1 135 . 1 . 1 30 30 HIS H H 1 10.14 0.01 . . . . . . . 30 HIS H . 51938 1 136 . 1 . 1 30 30 HIS HA H 1 4.57 0.00 . . . . . . . 30 HIS HA . 51938 1 137 . 1 . 1 30 30 HIS CA C 13 59.15 0.01 . . . . . . . 30 HIS CA . 51938 1 138 . 1 . 1 30 30 HIS CB C 13 27.38 0.01 . . . . . . . 30 HIS CB . 51938 1 139 . 1 . 1 30 30 HIS N N 15 122.02 0.03 . . . . . . . 30 HIS N . 51938 1 140 . 1 . 1 31 31 LEU H H 1 8.38 0.01 . . . . . . . 31 LEU H . 51938 1 141 . 1 . 1 31 31 LEU CA C 13 53.19 0.00 . . . . . . . 31 LEU CA . 51938 1 142 . 1 . 1 31 31 LEU CB C 13 44.36 0.00 . . . . . . . 31 LEU CB . 51938 1 143 . 1 . 1 31 31 LEU N N 15 126.03 0.04 . . . . . . . 31 LEU N . 51938 1 144 . 1 . 1 32 32 GLN H H 1 8.88 0.01 . . . . . . . 32 GLN H . 51938 1 145 . 1 . 1 32 32 GLN HA H 1 4.43 0.00 . . . . . . . 32 GLN HA . 51938 1 146 . 1 . 1 32 32 GLN CA C 13 54.42 0.00 . . . . . . . 32 GLN CA . 51938 1 147 . 1 . 1 32 32 GLN CB C 13 29.99 0.00 . . . . . . . 32 GLN CB . 51938 1 148 . 1 . 1 32 32 GLN N N 15 120.01 0.03 . . . . . . . 32 GLN N . 51938 1 149 . 1 . 1 33 33 GLY H H 1 8.73 0.01 . . . . . . . 33 GLY H . 51938 1 150 . 1 . 1 33 33 GLY HA2 H 1 3.67 0.01 . . . . . . . 33 GLY HA2 . 51938 1 151 . 1 . 1 33 33 GLY HA3 H 1 3.89 0.01 . . . . . . . 33 GLY HA3 . 51938 1 152 . 1 . 1 33 33 GLY CA C 13 46.43 0.02 . . . . . . . 33 GLY CA . 51938 1 153 . 1 . 1 33 33 GLY N N 15 109.55 0.05 . . . . . . . 33 GLY N . 51938 1 154 . 1 . 1 34 34 GLN H H 1 8.85 0.00 . . . . . . . 34 GLN H . 51938 1 155 . 1 . 1 34 34 GLN HA H 1 4.18 0.01 . . . . . . . 34 GLN HA . 51938 1 156 . 1 . 1 34 34 GLN CA C 13 56.66 0.01 . . . . . . . 34 GLN CA . 51938 1 157 . 1 . 1 34 34 GLN CB C 13 27.56 0.01 . . . . . . . 34 GLN CB . 51938 1 158 . 1 . 1 34 34 GLN N N 15 121.90 0.02 . . . . . . . 34 GLN N . 51938 1 159 . 1 . 1 35 35 ASP H H 1 7.89 0.01 . . . . . . . 35 ASP H . 51938 1 160 . 1 . 1 35 35 ASP HA H 1 4.66 0.00 . . . . . . . 35 ASP HA . 51938 1 161 . 1 . 1 35 35 ASP CA C 13 54.83 0.01 . . . . . . . 35 ASP CA . 51938 1 162 . 1 . 1 35 35 ASP CB C 13 40.55 0.00 . . . . . . . 35 ASP CB . 51938 1 163 . 1 . 1 35 35 ASP N N 15 118.85 0.05 . . . . . . . 35 ASP N . 51938 1 164 . 1 . 1 36 36 MET H H 1 7.60 0.01 . . . . . . . 36 MET H . 51938 1 165 . 1 . 1 36 36 MET HA H 1 4.12 0.01 . . . . . . . 36 MET HA . 51938 1 166 . 1 . 1 36 36 MET CA C 13 57.13 0.18 . . . . . . . 36 MET CA . 51938 1 167 . 1 . 1 36 36 MET CB C 13 31.63 0.32 . . . . . . . 36 MET CB . 51938 1 168 . 1 . 1 36 36 MET N N 15 118.14 0.07 . . . . . . . 36 MET N . 51938 1 169 . 1 . 1 37 37 GLU H H 1 8.05 0.00 . . . . . . . 37 GLU H . 51938 1 170 . 1 . 1 37 37 GLU HA H 1 4.12 0.01 . . . . . . . 37 GLU HA . 51938 1 171 . 1 . 1 37 37 GLU CA C 13 57.45 0.03 . . . . . . . 37 GLU CA . 51938 1 172 . 1 . 1 37 37 GLU CB C 13 28.42 0.00 . . . . . . . 37 GLU CB . 51938 1 173 . 1 . 1 37 37 GLU N N 15 117.46 0.15 . . . . . . . 37 GLU N . 51938 1 174 . 1 . 1 38 38 GLN H H 1 7.90 0.01 . . . . . . . 38 GLN H . 51938 1 175 . 1 . 1 38 38 GLN HA H 1 4.09 0.00 . . . . . . . 38 GLN HA . 51938 1 176 . 1 . 1 38 38 GLN CA C 13 55.99 0.00 . . . . . . . 38 GLN CA . 51938 1 177 . 1 . 1 38 38 GLN CB C 13 28.73 0.00 . . . . . . . 38 GLN CB . 51938 1 178 . 1 . 1 38 38 GLN N N 15 116.94 0.01 . . . . . . . 38 GLN N . 51938 1 179 . 1 . 1 39 39 GLN H H 1 7.47 0.01 . . . . . . . 39 GLN H . 51938 1 180 . 1 . 1 39 39 GLN HA H 1 4.33 0.01 . . . . . . . 39 GLN HA . 51938 1 181 . 1 . 1 39 39 GLN CA C 13 56.09 0.00 . . . . . . . 39 GLN CA . 51938 1 182 . 1 . 1 39 39 GLN CB C 13 29.20 0.00 . . . . . . . 39 GLN CB . 51938 1 183 . 1 . 1 39 39 GLN N N 15 117.13 0.05 . . . . . . . 39 GLN N . 51938 1 184 . 1 . 1 40 40 VAL H H 1 8.30 0.01 . . . . . . . 40 VAL H . 51938 1 185 . 1 . 1 40 40 VAL HA H 1 3.67 0.01 . . . . . . . 40 VAL HA . 51938 1 186 . 1 . 1 40 40 VAL CA C 13 61.83 0.09 . . . . . . . 40 VAL CA . 51938 1 187 . 1 . 1 40 40 VAL CB C 13 32.16 0.06 . . . . . . . 40 VAL CB . 51938 1 188 . 1 . 1 40 40 VAL N N 15 123.00 0.09 . . . . . . . 40 VAL N . 51938 1 189 . 1 . 1 41 41 VAL H H 1 7.68 0.01 . . . . . . . 41 VAL H . 51938 1 190 . 1 . 1 41 41 VAL HA H 1 4.17 0.00 . . . . . . . 41 VAL HA . 51938 1 191 . 1 . 1 41 41 VAL CA C 13 61.37 0.11 . . . . . . . 41 VAL CA . 51938 1 192 . 1 . 1 41 41 VAL CB C 13 31.56 0.00 . . . . . . . 41 VAL CB . 51938 1 193 . 1 . 1 41 41 VAL N N 15 123.89 0.05 . . . . . . . 41 VAL N . 51938 1 194 . 1 . 1 42 42 PHE H H 1 9.61 0.01 . . . . . . . 42 PHE H . 51938 1 195 . 1 . 1 42 42 PHE HA H 1 4.98 0.00 . . . . . . . 42 PHE HA . 51938 1 196 . 1 . 1 42 42 PHE CA C 13 56.80 0.01 . . . . . . . 42 PHE CA . 51938 1 197 . 1 . 1 42 42 PHE CB C 13 40.45 0.01 . . . . . . . 42 PHE CB . 51938 1 198 . 1 . 1 42 42 PHE N N 15 127.49 0.04 . . . . . . . 42 PHE N . 51938 1 199 . 1 . 1 43 43 SER H H 1 9.11 0.01 . . . . . . . 43 SER H . 51938 1 200 . 1 . 1 43 43 SER HA H 1 5.12 0.01 . . . . . . . 43 SER HA . 51938 1 201 . 1 . 1 43 43 SER CA C 13 56.01 0.10 . . . . . . . 43 SER CA . 51938 1 202 . 1 . 1 43 43 SER CB C 13 63.12 0.05 . . . . . . . 43 SER CB . 51938 1 203 . 1 . 1 43 43 SER N N 15 115.17 0.06 . . . . . . . 43 SER N . 51938 1 204 . 1 . 1 44 44 MET H H 1 9.66 0.01 . . . . . . . 44 MET H . 51938 1 205 . 1 . 1 44 44 MET HA H 1 5.54 0.01 . . . . . . . 44 MET HA . 51938 1 206 . 1 . 1 44 44 MET CA C 13 53.96 0.07 . . . . . . . 44 MET CA . 51938 1 207 . 1 . 1 44 44 MET CB C 13 35.22 0.15 . . . . . . . 44 MET CB . 51938 1 208 . 1 . 1 44 44 MET N N 15 131.96 0.06 . . . . . . . 44 MET N . 51938 1 209 . 1 . 1 45 45 SER H H 1 9.17 0.01 . . . . . . . 45 SER H . 51938 1 210 . 1 . 1 45 45 SER HA H 1 6.05 0.01 . . . . . . . 45 SER HA . 51938 1 211 . 1 . 1 45 45 SER CA C 13 57.25 0.24 . . . . . . . 45 SER CA . 51938 1 212 . 1 . 1 45 45 SER CB C 13 65.41 0.15 . . . . . . . 45 SER CB . 51938 1 213 . 1 . 1 45 45 SER N N 15 121.93 0.06 . . . . . . . 45 SER N . 51938 1 214 . 1 . 1 46 46 PHE H H 1 8.51 0.00 . . . . . . . 46 PHE H . 51938 1 215 . 1 . 1 46 46 PHE HA H 1 4.79 0.01 . . . . . . . 46 PHE HA . 51938 1 216 . 1 . 1 46 46 PHE CA C 13 54.98 0.13 . . . . . . . 46 PHE CA . 51938 1 217 . 1 . 1 46 46 PHE CB C 13 39.11 0.05 . . . . . . . 46 PHE CB . 51938 1 218 . 1 . 1 46 46 PHE N N 15 118.21 0.08 . . . . . . . 46 PHE N . 51938 1 219 . 1 . 1 47 47 VAL H H 1 9.67 0.00 . . . . . . . 47 VAL H . 51938 1 220 . 1 . 1 47 47 VAL HA H 1 3.88 0.01 . . . . . . . 47 VAL HA . 51938 1 221 . 1 . 1 47 47 VAL CA C 13 62.30 0.26 . . . . . . . 47 VAL CA . 51938 1 222 . 1 . 1 47 47 VAL CB C 13 31.27 0.00 . . . . . . . 47 VAL CB . 51938 1 223 . 1 . 1 47 47 VAL N N 15 121.50 0.07 . . . . . . . 47 VAL N . 51938 1 224 . 1 . 1 48 48 GLN H H 1 8.35 0.01 . . . . . . . 48 GLN H . 51938 1 225 . 1 . 1 48 48 GLN HA H 1 4.00 0.01 . . . . . . . 48 GLN HA . 51938 1 226 . 1 . 1 48 48 GLN CA C 13 57.17 0.26 . . . . . . . 48 GLN CA . 51938 1 227 . 1 . 1 48 48 GLN CB C 13 29.05 0.04 . . . . . . . 48 GLN CB . 51938 1 228 . 1 . 1 48 48 GLN N N 15 126.92 0.05 . . . . . . . 48 GLN N . 51938 1 229 . 1 . 1 49 49 GLY H H 1 9.15 0.00 . . . . . . . 49 GLY H . 51938 1 230 . 1 . 1 49 49 GLY HA2 H 1 3.84 0.01 . . . . . . . 49 GLY HA2 . 51938 1 231 . 1 . 1 49 49 GLY HA3 H 1 4.27 0.01 . . . . . . . 49 GLY HA3 . 51938 1 232 . 1 . 1 49 49 GLY CA C 13 44.44 0.08 . . . . . . . 49 GLY CA . 51938 1 233 . 1 . 1 49 49 GLY N N 15 115.01 0.06 . . . . . . . 49 GLY N . 51938 1 234 . 1 . 1 50 50 GLU H H 1 7.99 0.01 . . . . . . . 50 GLU H . 51938 1 235 . 1 . 1 50 50 GLU HA H 1 4.30 0.02 . . . . . . . 50 GLU HA . 51938 1 236 . 1 . 1 50 50 GLU CA C 13 56.34 0.08 . . . . . . . 50 GLU CA . 51938 1 237 . 1 . 1 50 50 GLU CB C 13 29.07 0.06 . . . . . . . 50 GLU CB . 51938 1 238 . 1 . 1 50 50 GLU N N 15 120.03 0.16 . . . . . . . 50 GLU N . 51938 1 239 . 1 . 1 51 51 GLU H H 1 9.23 0.00 . . . . . . . 51 GLU H . 51938 1 240 . 1 . 1 51 51 GLU HA H 1 3.87 0.01 . . . . . . . 51 GLU HA . 51938 1 241 . 1 . 1 51 51 GLU CA C 13 58.79 0.11 . . . . . . . 51 GLU CA . 51938 1 242 . 1 . 1 51 51 GLU CB C 13 28.55 0.01 . . . . . . . 51 GLU CB . 51938 1 243 . 1 . 1 51 51 GLU N N 15 118.05 0.07 . . . . . . . 51 GLU N . 51938 1 244 . 1 . 1 52 52 SER H H 1 8.15 0.00 . . . . . . . 52 SER H . 51938 1 245 . 1 . 1 52 52 SER HA H 1 4.45 0.01 . . . . . . . 52 SER HA . 51938 1 246 . 1 . 1 52 52 SER CA C 13 57.64 0.23 . . . . . . . 52 SER CA . 51938 1 247 . 1 . 1 52 52 SER CB C 13 62.92 0.11 . . . . . . . 52 SER CB . 51938 1 248 . 1 . 1 52 52 SER N N 15 114.03 0.06 . . . . . . . 52 SER N . 51938 1 249 . 1 . 1 53 53 ASN H H 1 7.89 0.01 . . . . . . . 53 ASN H . 51938 1 250 . 1 . 1 53 53 ASN HA H 1 4.61 0.01 . . . . . . . 53 ASN HA . 51938 1 251 . 1 . 1 53 53 ASN CA C 13 52.48 0.21 . . . . . . . 53 ASN CA . 51938 1 252 . 1 . 1 53 53 ASN CB C 13 38.51 0.19 . . . . . . . 53 ASN CB . 51938 1 253 . 1 . 1 53 53 ASN N N 15 121.78 0.22 . . . . . . . 53 ASN N . 51938 1 254 . 1 . 1 54 54 ASP H H 1 8.39 0.00 . . . . . . . 54 ASP H . 51938 1 255 . 1 . 1 54 54 ASP HA H 1 4.34 0.01 . . . . . . . 54 ASP HA . 51938 1 256 . 1 . 1 54 54 ASP CA C 13 55.61 0.14 . . . . . . . 54 ASP CA . 51938 1 257 . 1 . 1 54 54 ASP CB C 13 40.26 0.11 . . . . . . . 54 ASP CB . 51938 1 258 . 1 . 1 54 54 ASP N N 15 119.20 0.05 . . . . . . . 54 ASP N . 51938 1 259 . 1 . 1 55 55 LYS H H 1 7.51 0.00 . . . . . . . 55 LYS H . 51938 1 260 . 1 . 1 55 55 LYS HA H 1 4.82 0.01 . . . . . . . 55 LYS HA . 51938 1 261 . 1 . 1 55 55 LYS CA C 13 55.00 0.09 . . . . . . . 55 LYS CA . 51938 1 262 . 1 . 1 55 55 LYS CB C 13 33.71 0.07 . . . . . . . 55 LYS CB . 51938 1 263 . 1 . 1 55 55 LYS N N 15 118.82 0.06 . . . . . . . 55 LYS N . 51938 1 264 . 1 . 1 56 56 ILE H H 1 8.40 0.01 . . . . . . . 56 ILE H . 51938 1 265 . 1 . 1 56 56 ILE HA H 1 4.77 0.01 . . . . . . . 56 ILE HA . 51938 1 266 . 1 . 1 56 56 ILE CA C 13 57.54 0.18 . . . . . . . 56 ILE CA . 51938 1 267 . 1 . 1 56 56 ILE CB C 13 42.12 0.10 . . . . . . . 56 ILE CB . 51938 1 268 . 1 . 1 56 56 ILE N N 15 124.59 0.05 . . . . . . . 56 ILE N . 51938 1 269 . 1 . 1 57 57 PRO HA H 1 5.25 0.01 . . . . . . . 57 PRO HA . 51938 1 270 . 1 . 1 57 57 PRO CA C 13 61.80 0.13 . . . . . . . 57 PRO CA . 51938 1 271 . 1 . 1 57 57 PRO CB C 13 32.90 0.08 . . . . . . . 57 PRO CB . 51938 1 272 . 1 . 1 58 58 VAL H H 1 10.09 0.00 . . . . . . . 58 VAL H . 51938 1 273 . 1 . 1 58 58 VAL HA H 1 6.01 0.00 . . . . . . . 58 VAL HA . 51938 1 274 . 1 . 1 58 58 VAL CA C 13 58.16 0.07 . . . . . . . 58 VAL CA . 51938 1 275 . 1 . 1 58 58 VAL CB C 13 36.69 0.04 . . . . . . . 58 VAL CB . 51938 1 276 . 1 . 1 58 58 VAL N N 15 116.43 0.06 . . . . . . . 58 VAL N . 51938 1 277 . 1 . 1 59 59 ALA H H 1 9.16 0.01 . . . . . . . 59 ALA H . 51938 1 278 . 1 . 1 59 59 ALA HA H 1 5.52 0.01 . . . . . . . 59 ALA HA . 51938 1 279 . 1 . 1 59 59 ALA CA C 13 50.25 0.03 . . . . . . . 59 ALA CA . 51938 1 280 . 1 . 1 59 59 ALA CB C 13 23.51 0.12 . . . . . . . 59 ALA CB . 51938 1 281 . 1 . 1 59 59 ALA N N 15 120.88 0.14 . . . . . . . 59 ALA N . 51938 1 282 . 1 . 1 60 60 LEU H H 1 10.66 0.00 . . . . . . . 60 LEU H . 51938 1 283 . 1 . 1 60 60 LEU HA H 1 4.83 0.01 . . . . . . . 60 LEU HA . 51938 1 284 . 1 . 1 60 60 LEU CA C 13 53.67 0.10 . . . . . . . 60 LEU CA . 51938 1 285 . 1 . 1 60 60 LEU CB C 13 44.99 0.02 . . . . . . . 60 LEU CB . 51938 1 286 . 1 . 1 60 60 LEU N N 15 124.43 0.06 . . . . . . . 60 LEU N . 51938 1 287 . 1 . 1 61 61 GLY H H 1 8.26 0.00 . . . . . . . 61 GLY H . 51938 1 288 . 1 . 1 61 61 GLY CA C 13 42.12 0.00 . . . . . . . 61 GLY CA . 51938 1 289 . 1 . 1 61 61 GLY N N 15 110.22 0.00 . . . . . . . 61 GLY N . 51938 1 290 . 1 . 1 69 69 LEU H H 1 8.37 0.00 . . . . . . . 69 LEU H . 51938 1 291 . 1 . 1 69 69 LEU HA H 1 4.86 0.00 . . . . . . . 69 LEU HA . 51938 1 292 . 1 . 1 69 69 LEU CA C 13 56.34 0.03 . . . . . . . 69 LEU CA . 51938 1 293 . 1 . 1 69 69 LEU CB C 13 41.68 0.00 . . . . . . . 69 LEU CB . 51938 1 294 . 1 . 1 69 69 LEU N N 15 121.24 0.08 . . . . . . . 69 LEU N . 51938 1 295 . 1 . 1 70 70 SER H H 1 9.14 0.01 . . . . . . . 70 SER H . 51938 1 296 . 1 . 1 70 70 SER HA H 1 5.13 0.01 . . . . . . . 70 SER HA . 51938 1 297 . 1 . 1 70 70 SER CA C 13 55.69 0.33 . . . . . . . 70 SER CA . 51938 1 298 . 1 . 1 70 70 SER CB C 13 66.94 0.04 . . . . . . . 70 SER CB . 51938 1 299 . 1 . 1 70 70 SER N N 15 116.03 0.05 . . . . . . . 70 SER N . 51938 1 300 . 1 . 1 71 71 CYS H H 1 8.19 0.01 . . . . . . . 71 CYS H . 51938 1 301 . 1 . 1 71 71 CYS HA H 1 5.44 0.00 . . . . . . . 71 CYS HA . 51938 1 302 . 1 . 1 71 71 CYS CA C 13 56.25 0.05 . . . . . . . 71 CYS CA . 51938 1 303 . 1 . 1 71 71 CYS CB C 13 29.58 0.01 . . . . . . . 71 CYS CB . 51938 1 304 . 1 . 1 71 71 CYS N N 15 119.58 0.08 . . . . . . . 71 CYS N . 51938 1 305 . 1 . 1 72 72 VAL H H 1 8.71 0.00 . . . . . . . 72 VAL H . 51938 1 306 . 1 . 1 72 72 VAL HA H 1 4.48 0.00 . . . . . . . 72 VAL HA . 51938 1 307 . 1 . 1 72 72 VAL CA C 13 58.19 0.03 . . . . . . . 72 VAL CA . 51938 1 308 . 1 . 1 72 72 VAL CB C 13 35.82 0.16 . . . . . . . 72 VAL CB . 51938 1 309 . 1 . 1 72 72 VAL N N 15 117.01 0.05 . . . . . . . 72 VAL N . 51938 1 310 . 1 . 1 73 73 LEU H H 1 8.49 0.01 . . . . . . . 73 LEU H . 51938 1 311 . 1 . 1 73 73 LEU CA C 13 53.94 0.02 . . . . . . . 73 LEU CA . 51938 1 312 . 1 . 1 73 73 LEU CB C 13 42.27 0.05 . . . . . . . 73 LEU CB . 51938 1 313 . 1 . 1 73 73 LEU N N 15 123.55 0.01 . . . . . . . 73 LEU N . 51938 1 314 . 1 . 1 74 74 LYS H H 1 8.15 0.01 . . . . . . . 74 LYS H . 51938 1 315 . 1 . 1 74 74 LYS CA C 13 55.23 0.03 . . . . . . . 74 LYS CA . 51938 1 316 . 1 . 1 74 74 LYS CB C 13 33.69 0.01 . . . . . . . 74 LYS CB . 51938 1 317 . 1 . 1 74 74 LYS N N 15 126.14 0.01 . . . . . . . 74 LYS N . 51938 1 318 . 1 . 1 75 75 ASP H H 1 9.23 0.00 . . . . . . . 75 ASP H . 51938 1 319 . 1 . 1 75 75 ASP CA C 13 55.33 0.00 . . . . . . . 75 ASP CA . 51938 1 320 . 1 . 1 75 75 ASP CB C 13 38.80 0.01 . . . . . . . 75 ASP CB . 51938 1 321 . 1 . 1 75 75 ASP N N 15 127.88 0.02 . . . . . . . 75 ASP N . 51938 1 322 . 1 . 1 76 76 ASP H H 1 8.44 0.00 . . . . . . . 76 ASP H . 51938 1 323 . 1 . 1 76 76 ASP CA C 13 55.40 0.02 . . . . . . . 76 ASP CA . 51938 1 324 . 1 . 1 76 76 ASP CB C 13 39.71 0.00 . . . . . . . 76 ASP CB . 51938 1 325 . 1 . 1 76 76 ASP N N 15 109.60 0.01 . . . . . . . 76 ASP N . 51938 1 326 . 1 . 1 77 77 LYS H H 1 7.63 0.01 . . . . . . . 77 LYS H . 51938 1 327 . 1 . 1 77 77 LYS HA H 1 4.54 0.00 . . . . . . . 77 LYS HA . 51938 1 328 . 1 . 1 77 77 LYS CA C 13 52.55 0.03 . . . . . . . 77 LYS CA . 51938 1 329 . 1 . 1 77 77 LYS CB C 13 34.28 0.00 . . . . . . . 77 LYS CB . 51938 1 330 . 1 . 1 77 77 LYS N N 15 119.96 0.03 . . . . . . . 77 LYS N . 51938 1 331 . 1 . 1 78 78 PRO CA C 13 62.92 0.01 . . . . . . . 78 PRO CA . 51938 1 332 . 1 . 1 78 78 PRO CB C 13 30.78 0.00 . . . . . . . 78 PRO CB . 51938 1 333 . 1 . 1 79 79 THR H H 1 8.70 0.01 . . . . . . . 79 THR H . 51938 1 334 . 1 . 1 79 79 THR HA H 1 4.46 0.01 . . . . . . . 79 THR HA . 51938 1 335 . 1 . 1 79 79 THR CA C 13 61.78 0.02 . . . . . . . 79 THR CA . 51938 1 336 . 1 . 1 79 79 THR CB C 13 72.31 0.09 . . . . . . . 79 THR CB . 51938 1 337 . 1 . 1 79 79 THR N N 15 119.63 0.09 . . . . . . . 79 THR N . 51938 1 338 . 1 . 1 80 80 LEU H H 1 8.82 0.01 . . . . . . . 80 LEU H . 51938 1 339 . 1 . 1 80 80 LEU HA H 1 5.04 0.01 . . . . . . . 80 LEU HA . 51938 1 340 . 1 . 1 80 80 LEU CA C 13 53.45 0.02 . . . . . . . 80 LEU CA . 51938 1 341 . 1 . 1 80 80 LEU CB C 13 43.92 0.10 . . . . . . . 80 LEU CB . 51938 1 342 . 1 . 1 80 80 LEU N N 15 126.76 0.13 . . . . . . . 80 LEU N . 51938 1 343 . 1 . 1 81 81 GLN H H 1 9.69 0.01 . . . . . . . 81 GLN H . 51938 1 344 . 1 . 1 81 81 GLN HA H 1 4.87 0.01 . . . . . . . 81 GLN HA . 51938 1 345 . 1 . 1 81 81 GLN CA C 13 53.12 0.02 . . . . . . . 81 GLN CA . 51938 1 346 . 1 . 1 81 81 GLN CB C 13 31.38 0.00 . . . . . . . 81 GLN CB . 51938 1 347 . 1 . 1 81 81 GLN N N 15 126.46 0.10 . . . . . . . 81 GLN N . 51938 1 348 . 1 . 1 82 82 LEU H H 1 8.54 0.00 . . . . . . . 82 LEU H . 51938 1 349 . 1 . 1 82 82 LEU HA H 1 5.15 0.00 . . . . . . . 82 LEU HA . 51938 1 350 . 1 . 1 82 82 LEU N N 15 122.96 0.03 . . . . . . . 82 LEU N . 51938 1 351 . 1 . 1 83 83 GLU H H 1 9.02 0.00 . . . . . . . 83 GLU H . 51938 1 352 . 1 . 1 83 83 GLU CA C 13 54.26 0.04 . . . . . . . 83 GLU CA . 51938 1 353 . 1 . 1 83 83 GLU CB C 13 32.93 0.00 . . . . . . . 83 GLU CB . 51938 1 354 . 1 . 1 83 83 GLU N N 15 124.28 0.00 . . . . . . . 83 GLU N . 51938 1 355 . 1 . 1 84 84 SER H H 1 8.67 0.00 . . . . . . . 84 SER H . 51938 1 356 . 1 . 1 84 84 SER HA H 1 4.50 0.00 . . . . . . . 84 SER HA . 51938 1 357 . 1 . 1 84 84 SER CA C 13 58.25 0.02 . . . . . . . 84 SER CA . 51938 1 358 . 1 . 1 84 84 SER CB C 13 63.33 0.00 . . . . . . . 84 SER CB . 51938 1 359 . 1 . 1 84 84 SER N N 15 121.32 0.08 . . . . . . . 84 SER N . 51938 1 360 . 1 . 1 85 85 VAL CB C 13 34.87 0.09 . . . . . . . 85 VAL CB . 51938 1 361 . 1 . 1 86 86 ASP H H 1 7.98 0.01 . . . . . . . 86 ASP H . 51938 1 362 . 1 . 1 86 86 ASP HA H 1 4.30 0.01 . . . . . . . 86 ASP HA . 51938 1 363 . 1 . 1 86 86 ASP N N 15 121.91 0.06 . . . . . . . 86 ASP N . 51938 1 364 . 1 . 1 87 87 PRO CB C 13 29.58 0.00 . . . . . . . 87 PRO CB . 51938 1 365 . 1 . 1 88 88 LYS H H 1 8.21 0.01 . . . . . . . 88 LYS H . 51938 1 366 . 1 . 1 88 88 LYS HA H 1 4.09 0.00 . . . . . . . 88 LYS HA . 51938 1 367 . 1 . 1 88 88 LYS CA C 13 57.51 0.03 . . . . . . . 88 LYS CA . 51938 1 368 . 1 . 1 88 88 LYS CB C 13 31.45 0.00 . . . . . . . 88 LYS CB . 51938 1 369 . 1 . 1 88 88 LYS N N 15 116.64 0.16 . . . . . . . 88 LYS N . 51938 1 370 . 1 . 1 89 89 ASN H H 1 7.71 0.01 . . . . . . . 89 ASN H . 51938 1 371 . 1 . 1 89 89 ASN HA H 1 4.71 0.00 . . . . . . . 89 ASN HA . 51938 1 372 . 1 . 1 89 89 ASN CA C 13 52.04 0.00 . . . . . . . 89 ASN CA . 51938 1 373 . 1 . 1 89 89 ASN CB C 13 40.50 0.00 . . . . . . . 89 ASN CB . 51938 1 374 . 1 . 1 89 89 ASN N N 15 113.69 0.09 . . . . . . . 89 ASN N . 51938 1 375 . 1 . 1 90 90 TYR H H 1 7.08 0.01 . . . . . . . 90 TYR H . 51938 1 376 . 1 . 1 90 90 TYR HA H 1 4.10 0.01 . . . . . . . 90 TYR HA . 51938 1 377 . 1 . 1 90 90 TYR CA C 13 56.24 0.04 . . . . . . . 90 TYR CA . 51938 1 378 . 1 . 1 90 90 TYR N N 15 116.31 0.02 . . . . . . . 90 TYR N . 51938 1 379 . 1 . 1 91 91 PRO HA H 1 4.17 0.01 . . . . . . . 91 PRO HA . 51938 1 380 . 1 . 1 91 91 PRO CA C 13 62.24 0.15 . . . . . . . 91 PRO CA . 51938 1 381 . 1 . 1 91 91 PRO CB C 13 33.61 0.00 . . . . . . . 91 PRO CB . 51938 1 382 . 1 . 1 92 92 LYS H H 1 6.82 0.01 . . . . . . . 92 LYS H . 51938 1 383 . 1 . 1 92 92 LYS HA H 1 4.17 0.01 . . . . . . . 92 LYS HA . 51938 1 384 . 1 . 1 92 92 LYS CA C 13 55.12 0.19 . . . . . . . 92 LYS CA . 51938 1 385 . 1 . 1 92 92 LYS CB C 13 34.85 0.14 . . . . . . . 92 LYS CB . 51938 1 386 . 1 . 1 92 92 LYS N N 15 120.95 0.07 . . . . . . . 92 LYS N . 51938 1 387 . 1 . 1 93 93 LYS H H 1 8.06 0.00 . . . . . . . 93 LYS H . 51938 1 388 . 1 . 1 93 93 LYS HA H 1 3.93 0.02 . . . . . . . 93 LYS HA . 51938 1 389 . 1 . 1 93 93 LYS CA C 13 59.00 0.28 . . . . . . . 93 LYS CA . 51938 1 390 . 1 . 1 93 93 LYS CB C 13 31.60 0.00 . . . . . . . 93 LYS CB . 51938 1 391 . 1 . 1 93 93 LYS N N 15 117.50 0.08 . . . . . . . 93 LYS N . 51938 1 392 . 1 . 1 94 94 LYS H H 1 8.01 0.00 . . . . . . . 94 LYS H . 51938 1 393 . 1 . 1 94 94 LYS HA H 1 4.38 0.01 . . . . . . . 94 LYS HA . 51938 1 394 . 1 . 1 94 94 LYS CA C 13 54.30 0.11 . . . . . . . 94 LYS CA . 51938 1 395 . 1 . 1 94 94 LYS CB C 13 31.06 0.04 . . . . . . . 94 LYS CB . 51938 1 396 . 1 . 1 94 94 LYS N N 15 119.23 0.07 . . . . . . . 94 LYS N . 51938 1 397 . 1 . 1 95 95 MET H H 1 5.34 0.00 . . . . . . . 95 MET H . 51938 1 398 . 1 . 1 95 95 MET HA H 1 3.96 0.00 . . . . . . . 95 MET HA . 51938 1 399 . 1 . 1 95 95 MET CA C 13 53.26 0.17 . . . . . . . 95 MET CA . 51938 1 400 . 1 . 1 95 95 MET CB C 13 31.73 0.04 . . . . . . . 95 MET CB . 51938 1 401 . 1 . 1 95 95 MET N N 15 120.94 0.06 . . . . . . . 95 MET N . 51938 1 402 . 1 . 1 96 96 GLU H H 1 9.75 0.01 . . . . . . . 96 GLU H . 51938 1 403 . 1 . 1 96 96 GLU HA H 1 4.09 0.01 . . . . . . . 96 GLU HA . 51938 1 404 . 1 . 1 96 96 GLU CA C 13 59.50 0.07 . . . . . . . 96 GLU CA . 51938 1 405 . 1 . 1 96 96 GLU CB C 13 26.66 0.00 . . . . . . . 96 GLU CB . 51938 1 406 . 1 . 1 96 96 GLU N N 15 125.85 0.06 . . . . . . . 96 GLU N . 51938 1 407 . 1 . 1 97 97 LYS H H 1 8.54 0.00 . . . . . . . 97 LYS H . 51938 1 408 . 1 . 1 97 97 LYS HA H 1 3.41 0.00 . . . . . . . 97 LYS HA . 51938 1 409 . 1 . 1 97 97 LYS CA C 13 59.79 0.11 . . . . . . . 97 LYS CA . 51938 1 410 . 1 . 1 97 97 LYS CB C 13 32.21 0.13 . . . . . . . 97 LYS CB . 51938 1 411 . 1 . 1 97 97 LYS N N 15 123.12 0.06 . . . . . . . 97 LYS N . 51938 1 412 . 1 . 1 98 98 ARG H H 1 7.95 0.00 . . . . . . . 98 ARG H . 51938 1 413 . 1 . 1 98 98 ARG HA H 1 3.71 0.01 . . . . . . . 98 ARG HA . 51938 1 414 . 1 . 1 98 98 ARG CA C 13 57.85 0.05 . . . . . . . 98 ARG CA . 51938 1 415 . 1 . 1 98 98 ARG CB C 13 27.07 0.02 . . . . . . . 98 ARG CB . 51938 1 416 . 1 . 1 98 98 ARG N N 15 114.44 0.06 . . . . . . . 98 ARG N . 51938 1 417 . 1 . 1 99 99 PHE H H 1 7.42 0.01 . . . . . . . 99 PHE H . 51938 1 418 . 1 . 1 99 99 PHE HA H 1 5.13 0.02 . . . . . . . 99 PHE HA . 51938 1 419 . 1 . 1 99 99 PHE CA C 13 56.87 0.05 . . . . . . . 99 PHE CA . 51938 1 420 . 1 . 1 99 99 PHE CB C 13 40.66 0.00 . . . . . . . 99 PHE CB . 51938 1 421 . 1 . 1 99 99 PHE N N 15 116.24 0.06 . . . . . . . 99 PHE N . 51938 1 422 . 1 . 1 100 100 VAL H H 1 7.25 0.05 . . . . . . . 100 VAL H . 51938 1 423 . 1 . 1 100 100 VAL HA H 1 4.50 0.01 . . . . . . . 100 VAL HA . 51938 1 424 . 1 . 1 100 100 VAL CA C 13 61.94 0.17 . . . . . . . 100 VAL CA . 51938 1 425 . 1 . 1 100 100 VAL CB C 13 31.58 0.27 . . . . . . . 100 VAL CB . 51938 1 426 . 1 . 1 100 100 VAL N N 15 117.92 0.07 . . . . . . . 100 VAL N . 51938 1 427 . 1 . 1 101 101 PHE H H 1 9.70 0.01 . . . . . . . 101 PHE H . 51938 1 428 . 1 . 1 101 101 PHE HA H 1 5.01 0.01 . . . . . . . 101 PHE HA . 51938 1 429 . 1 . 1 101 101 PHE CA C 13 55.13 0.07 . . . . . . . 101 PHE CA . 51938 1 430 . 1 . 1 101 101 PHE CB C 13 41.91 0.02 . . . . . . . 101 PHE CB . 51938 1 431 . 1 . 1 101 101 PHE N N 15 126.92 0.05 . . . . . . . 101 PHE N . 51938 1 432 . 1 . 1 102 102 ASN H H 1 10.29 0.01 . . . . . . . 102 ASN H . 51938 1 433 . 1 . 1 102 102 ASN HA H 1 4.94 0.01 . . . . . . . 102 ASN HA . 51938 1 434 . 1 . 1 102 102 ASN CA C 13 52.81 0.05 . . . . . . . 102 ASN CA . 51938 1 435 . 1 . 1 102 102 ASN CB C 13 39.92 0.01 . . . . . . . 102 ASN CB . 51938 1 436 . 1 . 1 102 102 ASN N N 15 121.07 0.05 . . . . . . . 102 ASN N . 51938 1 437 . 1 . 1 103 103 LYS H H 1 9.26 0.01 . . . . . . . 103 LYS H . 51938 1 438 . 1 . 1 103 103 LYS HA H 1 4.62 0.01 . . . . . . . 103 LYS HA . 51938 1 439 . 1 . 1 103 103 LYS CA C 13 55.20 0.03 . . . . . . . 103 LYS CA . 51938 1 440 . 1 . 1 103 103 LYS CB C 13 31.88 0.01 . . . . . . . 103 LYS CB . 51938 1 441 . 1 . 1 103 103 LYS N N 15 128.06 0.04 . . . . . . . 103 LYS N . 51938 1 442 . 1 . 1 104 104 ILE H H 1 9.05 0.00 . . . . . . . 104 ILE H . 51938 1 443 . 1 . 1 104 104 ILE HA H 1 4.51 0.01 . . . . . . . 104 ILE HA . 51938 1 444 . 1 . 1 104 104 ILE CA C 13 60.24 0.09 . . . . . . . 104 ILE CA . 51938 1 445 . 1 . 1 104 104 ILE CB C 13 40.77 0.02 . . . . . . . 104 ILE CB . 51938 1 446 . 1 . 1 104 104 ILE N N 15 132.55 0.06 . . . . . . . 104 ILE N . 51938 1 447 . 1 . 1 105 105 GLU H H 1 8.46 0.00 . . . . . . . 105 GLU H . 51938 1 448 . 1 . 1 105 105 GLU HA H 1 5.06 0.09 . . . . . . . 105 GLU HA . 51938 1 449 . 1 . 1 105 105 GLU CA C 13 54.50 0.08 . . . . . . . 105 GLU CA . 51938 1 450 . 1 . 1 105 105 GLU CB C 13 30.57 0.00 . . . . . . . 105 GLU CB . 51938 1 451 . 1 . 1 105 105 GLU N N 15 127.06 0.13 . . . . . . . 105 GLU N . 51938 1 452 . 1 . 1 106 106 ILE H H 1 8.59 0.01 . . . . . . . 106 ILE H . 51938 1 453 . 1 . 1 106 106 ILE HA H 1 4.21 0.01 . . . . . . . 106 ILE HA . 51938 1 454 . 1 . 1 106 106 ILE CA C 13 59.12 0.13 . . . . . . . 106 ILE CA . 51938 1 455 . 1 . 1 106 106 ILE CB C 13 39.88 0.01 . . . . . . . 106 ILE CB . 51938 1 456 . 1 . 1 106 106 ILE N N 15 125.88 0.04 . . . . . . . 106 ILE N . 51938 1 457 . 1 . 1 107 107 ASN H H 1 9.32 0.01 . . . . . . . 107 ASN H . 51938 1 458 . 1 . 1 107 107 ASN HA H 1 4.14 0.08 . . . . . . . 107 ASN HA . 51938 1 459 . 1 . 1 107 107 ASN CA C 13 54.02 0.01 . . . . . . . 107 ASN CA . 51938 1 460 . 1 . 1 107 107 ASN CB C 13 36.64 0.00 . . . . . . . 107 ASN CB . 51938 1 461 . 1 . 1 107 107 ASN N N 15 126.34 0.09 . . . . . . . 107 ASN N . 51938 1 462 . 1 . 1 108 108 ASN H H 1 8.84 0.01 . . . . . . . 108 ASN H . 51938 1 463 . 1 . 1 108 108 ASN HA H 1 4.24 0.01 . . . . . . . 108 ASN HA . 51938 1 464 . 1 . 1 108 108 ASN CA C 13 54.71 0.00 . . . . . . . 108 ASN CA . 51938 1 465 . 1 . 1 108 108 ASN CB C 13 37.21 0.01 . . . . . . . 108 ASN CB . 51938 1 466 . 1 . 1 108 108 ASN N N 15 109.43 0.05 . . . . . . . 108 ASN N . 51938 1 467 . 1 . 1 109 109 LYS H H 1 7.89 0.01 . . . . . . . 109 LYS H . 51938 1 468 . 1 . 1 109 109 LYS CA C 13 54.50 0.01 . . . . . . . 109 LYS CA . 51938 1 469 . 1 . 1 109 109 LYS CB C 13 34.93 0.01 . . . . . . . 109 LYS CB . 51938 1 470 . 1 . 1 109 109 LYS N N 15 120.01 0.04 . . . . . . . 109 LYS N . 51938 1 471 . 1 . 1 110 110 LEU H H 1 9.30 0.01 . . . . . . . 110 LEU H . 51938 1 472 . 1 . 1 110 110 LEU HA H 1 5.25 0.01 . . . . . . . 110 LEU HA . 51938 1 473 . 1 . 1 110 110 LEU CA C 13 53.32 0.00 . . . . . . . 110 LEU CA . 51938 1 474 . 1 . 1 110 110 LEU CB C 13 44.89 0.02 . . . . . . . 110 LEU CB . 51938 1 475 . 1 . 1 110 110 LEU N N 15 121.35 0.14 . . . . . . . 110 LEU N . 51938 1 476 . 1 . 1 111 111 GLU H H 1 8.56 0.01 . . . . . . . 111 GLU H . 51938 1 477 . 1 . 1 111 111 GLU HA H 1 4.94 0.01 . . . . . . . 111 GLU HA . 51938 1 478 . 1 . 1 111 111 GLU CA C 13 53.54 0.14 . . . . . . . 111 GLU CA . 51938 1 479 . 1 . 1 111 111 GLU CB C 13 33.09 0.06 . . . . . . . 111 GLU CB . 51938 1 480 . 1 . 1 111 111 GLU N N 15 118.50 0.06 . . . . . . . 111 GLU N . 51938 1 481 . 1 . 1 112 112 PHE H H 1 10.22 0.00 . . . . . . . 112 PHE H . 51938 1 482 . 1 . 1 112 112 PHE CA C 13 55.75 0.00 . . . . . . . 112 PHE CA . 51938 1 483 . 1 . 1 112 112 PHE CB C 13 41.29 0.02 . . . . . . . 112 PHE CB . 51938 1 484 . 1 . 1 112 112 PHE N N 15 119.58 0.05 . . . . . . . 112 PHE N . 51938 1 485 . 1 . 1 113 113 GLU H H 1 8.85 0.00 . . . . . . . 113 GLU H . 51938 1 486 . 1 . 1 113 113 GLU HA H 1 4.39 0.00 . . . . . . . 113 GLU HA . 51938 1 487 . 1 . 1 113 113 GLU CA C 13 52.93 0.00 . . . . . . . 113 GLU CA . 51938 1 488 . 1 . 1 113 113 GLU CB C 13 32.54 0.00 . . . . . . . 113 GLU CB . 51938 1 489 . 1 . 1 113 113 GLU N N 15 126.10 0.07 . . . . . . . 113 GLU N . 51938 1 490 . 1 . 1 114 114 SER H H 1 9.10 0.00 . . . . . . . 114 SER H . 51938 1 491 . 1 . 1 114 114 SER HA H 1 3.69 0.00 . . . . . . . 114 SER HA . 51938 1 492 . 1 . 1 114 114 SER CA C 13 59.02 0.01 . . . . . . . 114 SER CA . 51938 1 493 . 1 . 1 114 114 SER CB C 13 62.73 0.01 . . . . . . . 114 SER CB . 51938 1 494 . 1 . 1 114 114 SER N N 15 121.79 0.06 . . . . . . . 114 SER N . 51938 1 495 . 1 . 1 115 115 ALA H H 1 7.91 0.01 . . . . . . . 115 ALA H . 51938 1 496 . 1 . 1 115 115 ALA HA H 1 3.65 0.01 . . . . . . . 115 ALA HA . 51938 1 497 . 1 . 1 115 115 ALA CA C 13 53.12 0.04 . . . . . . . 115 ALA CA . 51938 1 498 . 1 . 1 115 115 ALA CB C 13 17.74 0.04 . . . . . . . 115 ALA CB . 51938 1 499 . 1 . 1 115 115 ALA N N 15 128.17 0.07 . . . . . . . 115 ALA N . 51938 1 500 . 1 . 1 116 116 GLN H H 1 7.56 0.01 . . . . . . . 116 GLN H . 51938 1 501 . 1 . 1 116 116 GLN HA H 1 3.37 0.01 . . . . . . . 116 GLN HA . 51938 1 502 . 1 . 1 116 116 GLN CA C 13 56.31 0.01 . . . . . . . 116 GLN CA . 51938 1 503 . 1 . 1 116 116 GLN CB C 13 28.62 0.01 . . . . . . . 116 GLN CB . 51938 1 504 . 1 . 1 116 116 GLN N N 15 115.70 0.04 . . . . . . . 116 GLN N . 51938 1 505 . 1 . 1 117 117 PHE H H 1 7.27 0.01 . . . . . . . 117 PHE H . 51938 1 506 . 1 . 1 117 117 PHE HA H 1 4.70 0.00 . . . . . . . 117 PHE HA . 51938 1 507 . 1 . 1 117 117 PHE CA C 13 52.64 0.00 . . . . . . . 117 PHE CA . 51938 1 508 . 1 . 1 117 117 PHE CB C 13 38.35 0.00 . . . . . . . 117 PHE CB . 51938 1 509 . 1 . 1 117 117 PHE N N 15 116.26 0.03 . . . . . . . 117 PHE N . 51938 1 510 . 1 . 1 118 118 PRO HA H 1 4.30 0.01 . . . . . . . 118 PRO HA . 51938 1 511 . 1 . 1 118 118 PRO CA C 13 62.99 0.09 . . . . . . . 118 PRO CA . 51938 1 512 . 1 . 1 118 118 PRO CB C 13 31.12 0.00 . . . . . . . 118 PRO CB . 51938 1 513 . 1 . 1 119 119 ASN H H 1 10.34 0.02 . . . . . . . 119 ASN H . 51938 1 514 . 1 . 1 119 119 ASN HA H 1 3.92 0.01 . . . . . . . 119 ASN HA . 51938 1 515 . 1 . 1 119 119 ASN CA C 13 55.08 0.01 . . . . . . . 119 ASN CA . 51938 1 516 . 1 . 1 119 119 ASN CB C 13 37.57 0.01 . . . . . . . 119 ASN CB . 51938 1 517 . 1 . 1 119 119 ASN N N 15 114.21 0.04 . . . . . . . 119 ASN N . 51938 1 518 . 1 . 1 120 120 TRP H H 1 7.96 0.00 . . . . . . . 120 TRP H . 51938 1 519 . 1 . 1 120 120 TRP HA H 1 4.92 0.00 . . . . . . . 120 TRP HA . 51938 1 520 . 1 . 1 120 120 TRP CA C 13 56.58 0.06 . . . . . . . 120 TRP CA . 51938 1 521 . 1 . 1 120 120 TRP CB C 13 28.32 0.02 . . . . . . . 120 TRP CB . 51938 1 522 . 1 . 1 120 120 TRP N N 15 119.14 0.12 . . . . . . . 120 TRP N . 51938 1 523 . 1 . 1 120 120 TRP NE1 N 15 128.59 0.00 . . . . . . . 120 TRP NE1 . 51938 1 524 . 1 . 1 121 121 TYR H H 1 9.38 0.01 . . . . . . . 121 TYR H . 51938 1 525 . 1 . 1 121 121 TYR HA H 1 5.56 0.01 . . . . . . . 121 TYR HA . 51938 1 526 . 1 . 1 121 121 TYR CA C 13 56.29 0.06 . . . . . . . 121 TYR CA . 51938 1 527 . 1 . 1 121 121 TYR CB C 13 41.40 0.00 . . . . . . . 121 TYR CB . 51938 1 528 . 1 . 1 121 121 TYR N N 15 119.25 0.04 . . . . . . . 121 TYR N . 51938 1 529 . 1 . 1 122 122 ILE H H 1 8.69 0.00 . . . . . . . 122 ILE H . 51938 1 530 . 1 . 1 122 122 ILE HA H 1 3.73 0.01 . . . . . . . 122 ILE HA . 51938 1 531 . 1 . 1 122 122 ILE CA C 13 65.69 0.01 . . . . . . . 122 ILE CA . 51938 1 532 . 1 . 1 122 122 ILE CB C 13 36.27 0.05 . . . . . . . 122 ILE CB . 51938 1 533 . 1 . 1 122 122 ILE N N 15 125.01 0.10 . . . . . . . 122 ILE N . 51938 1 534 . 1 . 1 123 123 SER H H 1 8.92 0.00 . . . . . . . 123 SER H . 51938 1 535 . 1 . 1 123 123 SER HA H 1 5.79 0.01 . . . . . . . 123 SER HA . 51938 1 536 . 1 . 1 123 123 SER CA C 13 56.89 0.01 . . . . . . . 123 SER CA . 51938 1 537 . 1 . 1 123 123 SER CB C 13 66.97 0.01 . . . . . . . 123 SER CB . 51938 1 538 . 1 . 1 123 123 SER N N 15 122.21 0.05 . . . . . . . 123 SER N . 51938 1 539 . 1 . 1 124 124 THR H H 1 8.97 0.01 . . . . . . . 124 THR H . 51938 1 540 . 1 . 1 124 124 THR HA H 1 4.75 0.00 . . . . . . . 124 THR HA . 51938 1 541 . 1 . 1 124 124 THR CA C 13 58.17 0.01 . . . . . . . 124 THR CA . 51938 1 542 . 1 . 1 124 124 THR CB C 13 70.49 0.03 . . . . . . . 124 THR CB . 51938 1 543 . 1 . 1 124 124 THR N N 15 109.79 0.10 . . . . . . . 124 THR N . 51938 1 544 . 1 . 1 125 125 SER H H 1 9.57 0.01 . . . . . . . 125 SER H . 51938 1 545 . 1 . 1 125 125 SER HA H 1 4.87 0.01 . . . . . . . 125 SER HA . 51938 1 546 . 1 . 1 125 125 SER CA C 13 56.51 0.02 . . . . . . . 125 SER CA . 51938 1 547 . 1 . 1 125 125 SER CB C 13 63.96 0.01 . . . . . . . 125 SER CB . 51938 1 548 . 1 . 1 125 125 SER N N 15 113.97 0.04 . . . . . . . 125 SER N . 51938 1 549 . 1 . 1 126 126 GLN H H 1 8.96 0.01 . . . . . . . 126 GLN H . 51938 1 550 . 1 . 1 126 126 GLN HA H 1 3.86 0.00 . . . . . . . 126 GLN HA . 51938 1 551 . 1 . 1 126 126 GLN CA C 13 57.98 0.03 . . . . . . . 126 GLN CA . 51938 1 552 . 1 . 1 126 126 GLN CB C 13 28.25 0.01 . . . . . . . 126 GLN CB . 51938 1 553 . 1 . 1 126 126 GLN N N 15 122.06 0.03 . . . . . . . 126 GLN N . 51938 1 554 . 1 . 1 127 127 ALA H H 1 8.11 0.00 . . . . . . . 127 ALA H . 51938 1 555 . 1 . 1 127 127 ALA HA H 1 4.27 0.01 . . . . . . . 127 ALA HA . 51938 1 556 . 1 . 1 127 127 ALA CA C 13 50.93 0.04 . . . . . . . 127 ALA CA . 51938 1 557 . 1 . 1 127 127 ALA CB C 13 19.21 0.05 . . . . . . . 127 ALA CB . 51938 1 558 . 1 . 1 127 127 ALA N N 15 120.82 0.05 . . . . . . . 127 ALA N . 51938 1 559 . 1 . 1 128 128 GLU H H 1 8.45 0.01 . . . . . . . 128 GLU H . 51938 1 560 . 1 . 1 128 128 GLU HA H 1 3.94 0.01 . . . . . . . 128 GLU HA . 51938 1 561 . 1 . 1 128 128 GLU CA C 13 55.96 0.03 . . . . . . . 128 GLU CA . 51938 1 562 . 1 . 1 128 128 GLU CB C 13 30.51 0.01 . . . . . . . 128 GLU CB . 51938 1 563 . 1 . 1 128 128 GLU N N 15 117.02 0.04 . . . . . . . 128 GLU N . 51938 1 564 . 1 . 1 129 129 ASN H H 1 8.03 0.01 . . . . . . . 129 ASN H . 51938 1 565 . 1 . 1 129 129 ASN HA H 1 4.08 0.01 . . . . . . . 129 ASN HA . 51938 1 566 . 1 . 1 129 129 ASN CA C 13 54.28 0.01 . . . . . . . 129 ASN CA . 51938 1 567 . 1 . 1 129 129 ASN CB C 13 37.43 0.01 . . . . . . . 129 ASN CB . 51938 1 568 . 1 . 1 129 129 ASN N N 15 113.64 0.07 . . . . . . . 129 ASN N . 51938 1 569 . 1 . 1 130 130 MET H H 1 8.86 0.01 . . . . . . . 130 MET H . 51938 1 570 . 1 . 1 130 130 MET HA H 1 5.16 0.01 . . . . . . . 130 MET HA . 51938 1 571 . 1 . 1 130 130 MET CA C 13 51.46 0.40 . . . . . . . 130 MET CA . 51938 1 572 . 1 . 1 130 130 MET CB C 13 31.90 0.47 . . . . . . . 130 MET CB . 51938 1 573 . 1 . 1 130 130 MET N N 15 117.74 0.05 . . . . . . . 130 MET N . 51938 1 574 . 1 . 1 131 131 PRO HA H 1 5.15 0.00 . . . . . . . 131 PRO HA . 51938 1 575 . 1 . 1 131 131 PRO CA C 13 62.32 0.04 . . . . . . . 131 PRO CA . 51938 1 576 . 1 . 1 132 132 VAL H H 1 8.00 0.02 . . . . . . . 132 VAL H . 51938 1 577 . 1 . 1 132 132 VAL HA H 1 4.34 0.01 . . . . . . . 132 VAL HA . 51938 1 578 . 1 . 1 132 132 VAL CA C 13 62.50 0.23 . . . . . . . 132 VAL CA . 51938 1 579 . 1 . 1 132 132 VAL CB C 13 31.55 0.03 . . . . . . . 132 VAL CB . 51938 1 580 . 1 . 1 132 132 VAL N N 15 125.68 0.04 . . . . . . . 132 VAL N . 51938 1 581 . 1 . 1 133 133 PHE H H 1 8.69 0.01 . . . . . . . 133 PHE H . 51938 1 582 . 1 . 1 133 133 PHE HA H 1 5.14 0.02 . . . . . . . 133 PHE HA . 51938 1 583 . 1 . 1 133 133 PHE CA C 13 55.03 0.00 . . . . . . . 133 PHE CA . 51938 1 584 . 1 . 1 133 133 PHE CB C 13 41.63 0.01 . . . . . . . 133 PHE CB . 51938 1 585 . 1 . 1 133 133 PHE N N 15 124.50 0.34 . . . . . . . 133 PHE N . 51938 1 586 . 1 . 1 134 134 LEU H H 1 8.68 0.05 . . . . . . . 134 LEU H . 51938 1 587 . 1 . 1 134 134 LEU HA H 1 5.10 0.01 . . . . . . . 134 LEU HA . 51938 1 588 . 1 . 1 134 134 LEU CA C 13 52.77 0.00 . . . . . . . 134 LEU CA . 51938 1 589 . 1 . 1 134 134 LEU CB C 13 43.34 0.00 . . . . . . . 134 LEU CB . 51938 1 590 . 1 . 1 134 134 LEU N N 15 120.01 0.12 . . . . . . . 134 LEU N . 51938 1 591 . 1 . 1 135 135 GLY H H 1 9.23 0.16 . . . . . . . 135 GLY H . 51938 1 592 . 1 . 1 135 135 GLY HA2 H 1 4.94 0.00 . . . . . . . 135 GLY HA2 . 51938 1 593 . 1 . 1 135 135 GLY HA3 H 1 3.95 0.00 . . . . . . . 135 GLY HA3 . 51938 1 594 . 1 . 1 135 135 GLY CA C 13 44.36 0.06 . . . . . . . 135 GLY CA . 51938 1 595 . 1 . 1 135 135 GLY N N 15 114.88 0.09 . . . . . . . 135 GLY N . 51938 1 596 . 1 . 1 136 136 GLY H H 1 8.41 0.01 . . . . . . . 136 GLY H . 51938 1 597 . 1 . 1 136 136 GLY HA3 H 1 3.74 0.00 . . . . . . . 136 GLY HA3 . 51938 1 598 . 1 . 1 136 136 GLY CA C 13 43.72 0.02 . . . . . . . 136 GLY CA . 51938 1 599 . 1 . 1 136 136 GLY N N 15 109.89 0.06 . . . . . . . 136 GLY N . 51938 1 600 . 1 . 1 137 137 THR H H 1 7.25 0.01 . . . . . . . 137 THR H . 51938 1 601 . 1 . 1 137 137 THR HA H 1 4.32 0.02 . . . . . . . 137 THR HA . 51938 1 602 . 1 . 1 137 137 THR CA C 13 60.69 0.00 . . . . . . . 137 THR CA . 51938 1 603 . 1 . 1 137 137 THR CB C 13 70.26 0.08 . . . . . . . 137 THR CB . 51938 1 604 . 1 . 1 137 137 THR N N 15 112.09 0.06 . . . . . . . 137 THR N . 51938 1 605 . 1 . 1 138 138 LYS H H 1 8.49 0.01 . . . . . . . 138 LYS H . 51938 1 606 . 1 . 1 138 138 LYS HA H 1 4.27 0.02 . . . . . . . 138 LYS HA . 51938 1 607 . 1 . 1 138 138 LYS CA C 13 55.37 0.01 . . . . . . . 138 LYS CA . 51938 1 608 . 1 . 1 138 138 LYS CB C 13 32.64 0.00 . . . . . . . 138 LYS CB . 51938 1 609 . 1 . 1 138 138 LYS N N 15 125.18 0.03 . . . . . . . 138 LYS N . 51938 1 610 . 1 . 1 139 139 GLY H H 1 8.80 0.02 . . . . . . . 139 GLY H . 51938 1 611 . 1 . 1 139 139 GLY HA2 H 1 3.73 0.00 . . . . . . . 139 GLY HA2 . 51938 1 612 . 1 . 1 139 139 GLY HA3 H 1 3.92 0.00 . . . . . . . 139 GLY HA3 . 51938 1 613 . 1 . 1 139 139 GLY CA C 13 45.01 0.01 . . . . . . . 139 GLY CA . 51938 1 614 . 1 . 1 139 139 GLY N N 15 111.57 0.06 . . . . . . . 139 GLY N . 51938 1 615 . 1 . 1 140 140 GLY H H 1 8.15 0.01 . . . . . . . 140 GLY H . 51938 1 616 . 1 . 1 140 140 GLY HA2 H 1 3.59 0.00 . . . . . . . 140 GLY HA2 . 51938 1 617 . 1 . 1 140 140 GLY HA3 H 1 4.22 0.02 . . . . . . . 140 GLY HA3 . 51938 1 618 . 1 . 1 140 140 GLY CA C 13 44.05 0.01 . . . . . . . 140 GLY CA . 51938 1 619 . 1 . 1 140 140 GLY N N 15 109.48 0.05 . . . . . . . 140 GLY N . 51938 1 620 . 1 . 1 141 141 GLN H H 1 8.45 0.01 . . . . . . . 141 GLN H . 51938 1 621 . 1 . 1 141 141 GLN HA H 1 4.13 0.00 . . . . . . . 141 GLN HA . 51938 1 622 . 1 . 1 141 141 GLN CA C 13 56.34 0.01 . . . . . . . 141 GLN CA . 51938 1 623 . 1 . 1 141 141 GLN CB C 13 28.88 0.01 . . . . . . . 141 GLN CB . 51938 1 624 . 1 . 1 141 141 GLN N N 15 120.13 0.08 . . . . . . . 141 GLN N . 51938 1 625 . 1 . 1 142 142 ASP H H 1 7.71 0.00 . . . . . . . 142 ASP H . 51938 1 626 . 1 . 1 142 142 ASP HA H 1 4.87 0.00 . . . . . . . 142 ASP HA . 51938 1 627 . 1 . 1 142 142 ASP CA C 13 53.93 0.00 . . . . . . . 142 ASP CA . 51938 1 628 . 1 . 1 142 142 ASP CB C 13 41.27 0.04 . . . . . . . 142 ASP CB . 51938 1 629 . 1 . 1 142 142 ASP N N 15 118.97 0.05 . . . . . . . 142 ASP N . 51938 1 630 . 1 . 1 143 143 ILE H H 1 9.23 0.02 . . . . . . . 143 ILE H . 51938 1 631 . 1 . 1 143 143 ILE HA H 1 3.89 0.01 . . . . . . . 143 ILE HA . 51938 1 632 . 1 . 1 143 143 ILE CA C 13 61.27 0.00 . . . . . . . 143 ILE CA . 51938 1 633 . 1 . 1 143 143 ILE CB C 13 36.47 0.00 . . . . . . . 143 ILE CB . 51938 1 634 . 1 . 1 143 143 ILE N N 15 126.02 0.04 . . . . . . . 143 ILE N . 51938 1 635 . 1 . 1 144 144 THR H H 1 8.05 0.01 . . . . . . . 144 THR H . 51938 1 636 . 1 . 1 144 144 THR HA H 1 4.92 0.00 . . . . . . . 144 THR HA . 51938 1 637 . 1 . 1 144 144 THR N N 15 111.69 0.12 . . . . . . . 144 THR N . 51938 1 638 . 1 . 1 145 145 ASP H H 1 7.40 0.03 . . . . . . . 145 ASP H . 51938 1 639 . 1 . 1 145 145 ASP HA H 1 5.64 0.00 . . . . . . . 145 ASP HA . 51938 1 640 . 1 . 1 145 145 ASP CA C 13 51.81 0.05 . . . . . . . 145 ASP CA . 51938 1 641 . 1 . 1 145 145 ASP CB C 13 42.79 0.02 . . . . . . . 145 ASP CB . 51938 1 642 . 1 . 1 145 145 ASP N N 15 119.76 0.06 . . . . . . . 145 ASP N . 51938 1 643 . 1 . 1 146 146 PHE H H 1 9.32 0.02 . . . . . . . 146 PHE H . 51938 1 644 . 1 . 1 146 146 PHE HA H 1 5.11 0.01 . . . . . . . 146 PHE HA . 51938 1 645 . 1 . 1 146 146 PHE CA C 13 56.32 0.01 . . . . . . . 146 PHE CA . 51938 1 646 . 1 . 1 146 146 PHE CB C 13 44.32 0.01 . . . . . . . 146 PHE CB . 51938 1 647 . 1 . 1 146 146 PHE N N 15 116.91 0.11 . . . . . . . 146 PHE N . 51938 1 648 . 1 . 1 147 147 THR H H 1 9.53 0.01 . . . . . . . 147 THR H . 51938 1 649 . 1 . 1 147 147 THR HA H 1 4.62 0.00 . . . . . . . 147 THR HA . 51938 1 650 . 1 . 1 147 147 THR CA C 13 60.17 0.02 . . . . . . . 147 THR CA . 51938 1 651 . 1 . 1 147 147 THR CB C 13 71.04 0.01 . . . . . . . 147 THR CB . 51938 1 652 . 1 . 1 147 147 THR N N 15 109.38 0.05 . . . . . . . 147 THR N . 51938 1 653 . 1 . 1 148 148 MET H H 1 8.64 0.00 . . . . . . . 148 MET H . 51938 1 654 . 1 . 1 148 148 MET HA H 1 5.27 0.02 . . . . . . . 148 MET HA . 51938 1 655 . 1 . 1 148 148 MET CA C 13 53.40 0.04 . . . . . . . 148 MET CA . 51938 1 656 . 1 . 1 148 148 MET CB C 13 36.96 0.16 . . . . . . . 148 MET CB . 51938 1 657 . 1 . 1 148 148 MET N N 15 121.15 0.08 . . . . . . . 148 MET N . 51938 1 658 . 1 . 1 149 149 GLN H H 1 8.31 0.00 . . . . . . . 149 GLN H . 51938 1 659 . 1 . 1 149 149 GLN HA H 1 4.53 0.00 . . . . . . . 149 GLN HA . 51938 1 660 . 1 . 1 149 149 GLN CA C 13 53.78 0.02 . . . . . . . 149 GLN CA . 51938 1 661 . 1 . 1 149 149 GLN CB C 13 29.67 0.00 . . . . . . . 149 GLN CB . 51938 1 662 . 1 . 1 149 149 GLN N N 15 123.31 0.10 . . . . . . . 149 GLN N . 51938 1 663 . 1 . 1 150 150 PHE H H 1 8.81 0.00 . . . . . . . 150 PHE H . 51938 1 664 . 1 . 1 150 150 PHE HA H 1 4.74 0.00 . . . . . . . 150 PHE HA . 51938 1 665 . 1 . 1 150 150 PHE CA C 13 57.99 0.00 . . . . . . . 150 PHE CA . 51938 1 666 . 1 . 1 150 150 PHE CB C 13 38.65 0.02 . . . . . . . 150 PHE CB . 51938 1 667 . 1 . 1 150 150 PHE N N 15 123.13 0.03 . . . . . . . 150 PHE N . 51938 1 668 . 1 . 1 151 151 VAL H H 1 7.99 0.01 . . . . . . . 151 VAL H . 51938 1 669 . 1 . 1 151 151 VAL HA H 1 4.21 0.01 . . . . . . . 151 VAL HA . 51938 1 670 . 1 . 1 151 151 VAL CA C 13 60.85 0.00 . . . . . . . 151 VAL CA . 51938 1 671 . 1 . 1 151 151 VAL CB C 13 33.17 0.01 . . . . . . . 151 VAL CB . 51938 1 672 . 1 . 1 151 151 VAL N N 15 122.46 0.48 . . . . . . . 151 VAL N . 51938 1 673 . 1 . 1 152 152 SER H H 1 8.47 0.00 . . . . . . . 152 SER H . 51938 1 674 . 1 . 1 152 152 SER CA C 13 58.20 0.04 . . . . . . . 152 SER CA . 51938 1 675 . 1 . 1 152 152 SER CB C 13 63.58 0.01 . . . . . . . 152 SER CB . 51938 1 676 . 1 . 1 152 152 SER N N 15 119.87 0.03 . . . . . . . 152 SER N . 51938 1 677 . 1 . 1 153 153 SER H H 1 8.00 0.00 . . . . . . . 153 SER H . 51938 1 678 . 1 . 1 153 153 SER CA C 13 59.60 0.00 . . . . . . . 153 SER CA . 51938 1 679 . 1 . 1 153 153 SER CB C 13 64.37 0.04 . . . . . . . 153 SER CB . 51938 1 680 . 1 . 1 153 153 SER N N 15 122.91 0.00 . . . . . . . 153 SER N . 51938 1 stop_ save_