data_50022 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50022 _Entry.Title ; The WW1 domain enhances auto-inhibition in Smurf ubiquitin ligases ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-23 _Entry.Accession_date 2019-09-23 _Entry.Last_release_date 2019-09-23 _Entry.Original_release_date 2019-09-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.1.31 _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 Silke Wiesner . . . 0000-0003-0015-0167 50022 2 Natalia Ruetalo . . . . 50022 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50022 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 382 50022 '15N chemical shifts' 166 50022 '1H chemical shifts' 159 50022 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-09-21 . original BMRB . 50022 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50022 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31628949 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The WW1 Domain Enhances Autoinhibition in Smurf Ubiquitin Ligases ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 431 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 4834 _Citation.Page_last 4847 _Citation.Year 2019 _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 Natalia Ruetalo . . . . 50022 1 2 Samira Anders . . . . 50022 1 3 Carsten Stollmaier . . . . 50022 1 4 Magnus Jaeckl . . . . 50022 1 5 Mira Schuetz-Stoffregen . . . . 50022 1 6 Nadine Stefan . . . . 50022 1 7 Christine Wolf . . . . 50022 1 8 Silke Wiesner . . . . 50022 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'HECT ligases, WW domain, autoinhibition, ubiquitination, Smurf2' 50022 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50022 _Assembly.ID 1 _Assembly.Name C2WW1 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 C2WW1 1 $entity_1 . . yes native no no . . . 50022 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50022 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name C2WW1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMGPVKLRLTVLCAKNLVK KDFFRLPDPFAKVVVDGSGQ CHSTDTVKNTLDPKWNQHYD LYIGKSDSVTISVWNHKKIH KKQGAGFLGCVRLLSNAINR LKDTGYQRLDLCKLGPNDND TVRGQIVVSLQSRDRIGTGG QVVDASRLFDNDLPDGWEER RTASGRIQYLNHITRTTQWE RPTRPASEYSS ; _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 191 _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 . GLY . 50022 1 2 . ALA . 50022 1 3 . MET . 50022 1 4 . GLY . 50022 1 5 . PRO . 50022 1 6 . VAL . 50022 1 7 . LYS . 50022 1 8 . LEU . 50022 1 9 . ARG . 50022 1 10 . LEU . 50022 1 11 . THR . 50022 1 12 . VAL . 50022 1 13 . LEU . 50022 1 14 . CYS . 50022 1 15 . ALA . 50022 1 16 . LYS . 50022 1 17 . ASN . 50022 1 18 . LEU . 50022 1 19 . VAL . 50022 1 20 . LYS . 50022 1 21 . LYS . 50022 1 22 . ASP . 50022 1 23 . PHE . 50022 1 24 . PHE . 50022 1 25 . ARG . 50022 1 26 . LEU . 50022 1 27 . PRO . 50022 1 28 . ASP . 50022 1 29 . PRO . 50022 1 30 . PHE . 50022 1 31 . ALA . 50022 1 32 . LYS . 50022 1 33 . VAL . 50022 1 34 . VAL . 50022 1 35 . VAL . 50022 1 36 . ASP . 50022 1 37 . GLY . 50022 1 38 . SER . 50022 1 39 . GLY . 50022 1 40 . GLN . 50022 1 41 . CYS . 50022 1 42 . HIS . 50022 1 43 . SER . 50022 1 44 . THR . 50022 1 45 . ASP . 50022 1 46 . THR . 50022 1 47 . VAL . 50022 1 48 . LYS . 50022 1 49 . ASN . 50022 1 50 . THR . 50022 1 51 . LEU . 50022 1 52 . ASP . 50022 1 53 . PRO . 50022 1 54 . LYS . 50022 1 55 . TRP . 50022 1 56 . ASN . 50022 1 57 . GLN . 50022 1 58 . HIS . 50022 1 59 . TYR . 50022 1 60 . ASP . 50022 1 61 . LEU . 50022 1 62 . TYR . 50022 1 63 . ILE . 50022 1 64 . GLY . 50022 1 65 . LYS . 50022 1 66 . SER . 50022 1 67 . ASP . 50022 1 68 . SER . 50022 1 69 . VAL . 50022 1 70 . THR . 50022 1 71 . ILE . 50022 1 72 . SER . 50022 1 73 . VAL . 50022 1 74 . TRP . 50022 1 75 . ASN . 50022 1 76 . HIS . 50022 1 77 . LYS . 50022 1 78 . LYS . 50022 1 79 . ILE . 50022 1 80 . HIS . 50022 1 81 . LYS . 50022 1 82 . LYS . 50022 1 83 . GLN . 50022 1 84 . GLY . 50022 1 85 . ALA . 50022 1 86 . GLY . 50022 1 87 . PHE . 50022 1 88 . LEU . 50022 1 89 . GLY . 50022 1 90 . CYS . 50022 1 91 . VAL . 50022 1 92 . ARG . 50022 1 93 . LEU . 50022 1 94 . LEU . 50022 1 95 . SER . 50022 1 96 . ASN . 50022 1 97 . ALA . 50022 1 98 . ILE . 50022 1 99 . ASN . 50022 1 100 . ARG . 50022 1 101 . LEU . 50022 1 102 . LYS . 50022 1 103 . ASP . 50022 1 104 . THR . 50022 1 105 . GLY . 50022 1 106 . TYR . 50022 1 107 . GLN . 50022 1 108 . ARG . 50022 1 109 . LEU . 50022 1 110 . ASP . 50022 1 111 . LEU . 50022 1 112 . CYS . 50022 1 113 . LYS . 50022 1 114 . LEU . 50022 1 115 . GLY . 50022 1 116 . PRO . 50022 1 117 . ASN . 50022 1 118 . ASP . 50022 1 119 . ASN . 50022 1 120 . ASP . 50022 1 121 . THR . 50022 1 122 . VAL . 50022 1 123 . ARG . 50022 1 124 . GLY . 50022 1 125 . GLN . 50022 1 126 . ILE . 50022 1 127 . VAL . 50022 1 128 . VAL . 50022 1 129 . SER . 50022 1 130 . LEU . 50022 1 131 . GLN . 50022 1 132 . SER . 50022 1 133 . ARG . 50022 1 134 . ASP . 50022 1 135 . ARG . 50022 1 136 . ILE . 50022 1 137 . GLY . 50022 1 138 . THR . 50022 1 139 . GLY . 50022 1 140 . GLY . 50022 1 141 . GLN . 50022 1 142 . VAL . 50022 1 143 . VAL . 50022 1 144 . ASP . 50022 1 145 . ALA . 50022 1 146 . SER . 50022 1 147 . ARG . 50022 1 148 . LEU . 50022 1 149 . PHE . 50022 1 150 . ASP . 50022 1 151 . ASN . 50022 1 152 . ASP . 50022 1 153 . LEU . 50022 1 154 . PRO . 50022 1 155 . ASP . 50022 1 156 . GLY . 50022 1 157 . TRP . 50022 1 158 . GLU . 50022 1 159 . GLU . 50022 1 160 . ARG . 50022 1 161 . ARG . 50022 1 162 . THR . 50022 1 163 . ALA . 50022 1 164 . SER . 50022 1 165 . GLY . 50022 1 166 . ARG . 50022 1 167 . ILE . 50022 1 168 . GLN . 50022 1 169 . TYR . 50022 1 170 . LEU . 50022 1 171 . ASN . 50022 1 172 . HIS . 50022 1 173 . ILE . 50022 1 174 . THR . 50022 1 175 . ARG . 50022 1 176 . THR . 50022 1 177 . THR . 50022 1 178 . GLN . 50022 1 179 . TRP . 50022 1 180 . GLU . 50022 1 181 . ARG . 50022 1 182 . PRO . 50022 1 183 . THR . 50022 1 184 . ARG . 50022 1 185 . PRO . 50022 1 186 . ALA . 50022 1 187 . SER . 50022 1 188 . GLU . 50022 1 189 . TYR . 50022 1 190 . SER . 50022 1 191 . SER . 50022 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 . GLY 1 1 50022 1 . ALA 2 2 50022 1 . MET 3 3 50022 1 . GLY 4 4 50022 1 . PRO 5 5 50022 1 . VAL 6 6 50022 1 . LYS 7 7 50022 1 . LEU 8 8 50022 1 . ARG 9 9 50022 1 . LEU 10 10 50022 1 . THR 11 11 50022 1 . VAL 12 12 50022 1 . LEU 13 13 50022 1 . CYS 14 14 50022 1 . ALA 15 15 50022 1 . LYS 16 16 50022 1 . ASN 17 17 50022 1 . LEU 18 18 50022 1 . VAL 19 19 50022 1 . LYS 20 20 50022 1 . LYS 21 21 50022 1 . ASP 22 22 50022 1 . PHE 23 23 50022 1 . PHE 24 24 50022 1 . ARG 25 25 50022 1 . LEU 26 26 50022 1 . PRO 27 27 50022 1 . ASP 28 28 50022 1 . PRO 29 29 50022 1 . PHE 30 30 50022 1 . ALA 31 31 50022 1 . LYS 32 32 50022 1 . VAL 33 33 50022 1 . VAL 34 34 50022 1 . VAL 35 35 50022 1 . ASP 36 36 50022 1 . GLY 37 37 50022 1 . SER 38 38 50022 1 . GLY 39 39 50022 1 . GLN 40 40 50022 1 . CYS 41 41 50022 1 . HIS 42 42 50022 1 . SER 43 43 50022 1 . THR 44 44 50022 1 . ASP 45 45 50022 1 . THR 46 46 50022 1 . VAL 47 47 50022 1 . LYS 48 48 50022 1 . ASN 49 49 50022 1 . THR 50 50 50022 1 . LEU 51 51 50022 1 . ASP 52 52 50022 1 . PRO 53 53 50022 1 . LYS 54 54 50022 1 . TRP 55 55 50022 1 . ASN 56 56 50022 1 . GLN 57 57 50022 1 . HIS 58 58 50022 1 . TYR 59 59 50022 1 . ASP 60 60 50022 1 . LEU 61 61 50022 1 . TYR 62 62 50022 1 . ILE 63 63 50022 1 . GLY 64 64 50022 1 . LYS 65 65 50022 1 . SER 66 66 50022 1 . ASP 67 67 50022 1 . SER 68 68 50022 1 . VAL 69 69 50022 1 . THR 70 70 50022 1 . ILE 71 71 50022 1 . SER 72 72 50022 1 . VAL 73 73 50022 1 . TRP 74 74 50022 1 . ASN 75 75 50022 1 . HIS 76 76 50022 1 . LYS 77 77 50022 1 . LYS 78 78 50022 1 . ILE 79 79 50022 1 . HIS 80 80 50022 1 . LYS 81 81 50022 1 . LYS 82 82 50022 1 . GLN 83 83 50022 1 . GLY 84 84 50022 1 . ALA 85 85 50022 1 . GLY 86 86 50022 1 . PHE 87 87 50022 1 . LEU 88 88 50022 1 . GLY 89 89 50022 1 . CYS 90 90 50022 1 . VAL 91 91 50022 1 . ARG 92 92 50022 1 . LEU 93 93 50022 1 . LEU 94 94 50022 1 . SER 95 95 50022 1 . ASN 96 96 50022 1 . ALA 97 97 50022 1 . ILE 98 98 50022 1 . ASN 99 99 50022 1 . ARG 100 100 50022 1 . LEU 101 101 50022 1 . LYS 102 102 50022 1 . ASP 103 103 50022 1 . THR 104 104 50022 1 . GLY 105 105 50022 1 . TYR 106 106 50022 1 . GLN 107 107 50022 1 . ARG 108 108 50022 1 . LEU 109 109 50022 1 . ASP 110 110 50022 1 . LEU 111 111 50022 1 . CYS 112 112 50022 1 . LYS 113 113 50022 1 . LEU 114 114 50022 1 . GLY 115 115 50022 1 . PRO 116 116 50022 1 . ASN 117 117 50022 1 . ASP 118 118 50022 1 . ASN 119 119 50022 1 . ASP 120 120 50022 1 . THR 121 121 50022 1 . VAL 122 122 50022 1 . ARG 123 123 50022 1 . GLY 124 124 50022 1 . GLN 125 125 50022 1 . ILE 126 126 50022 1 . VAL 127 127 50022 1 . VAL 128 128 50022 1 . SER 129 129 50022 1 . LEU 130 130 50022 1 . GLN 131 131 50022 1 . SER 132 132 50022 1 . ARG 133 133 50022 1 . ASP 134 134 50022 1 . ARG 135 135 50022 1 . ILE 136 136 50022 1 . GLY 137 137 50022 1 . THR 138 138 50022 1 . GLY 139 139 50022 1 . GLY 140 140 50022 1 . GLN 141 141 50022 1 . VAL 142 142 50022 1 . VAL 143 143 50022 1 . ASP 144 144 50022 1 . ALA 145 145 50022 1 . SER 146 146 50022 1 . ARG 147 147 50022 1 . LEU 148 148 50022 1 . PHE 149 149 50022 1 . ASP 150 150 50022 1 . ASN 151 151 50022 1 . ASP 152 152 50022 1 . LEU 153 153 50022 1 . PRO 154 154 50022 1 . ASP 155 155 50022 1 . GLY 156 156 50022 1 . TRP 157 157 50022 1 . GLU 158 158 50022 1 . GLU 159 159 50022 1 . ARG 160 160 50022 1 . ARG 161 161 50022 1 . THR 162 162 50022 1 . ALA 163 163 50022 1 . SER 164 164 50022 1 . GLY 165 165 50022 1 . ARG 166 166 50022 1 . ILE 167 167 50022 1 . GLN 168 168 50022 1 . TYR 169 169 50022 1 . LEU 170 170 50022 1 . ASN 171 171 50022 1 . HIS 172 172 50022 1 . ILE 173 173 50022 1 . THR 174 174 50022 1 . ARG 175 175 50022 1 . THR 176 176 50022 1 . THR 177 177 50022 1 . GLN 178 178 50022 1 . TRP 179 179 50022 1 . GLU 180 180 50022 1 . ARG 181 181 50022 1 . PRO 182 182 50022 1 . THR 183 183 50022 1 . ARG 184 184 50022 1 . PRO 185 185 50022 1 . ALA 186 186 50022 1 . SER 187 187 50022 1 . GLU 188 188 50022 1 . TYR 189 189 50022 1 . SER 190 190 50022 1 . SER 191 191 50022 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 50022 _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 . . . . . . . . . . . . . 50022 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 50022 _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' . . . . . 'BL21(DE3) CodonPlus' . . plasmid . . pETM-41 . . . 50022 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50022 _Sample.ID 1 _Sample.Name . _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 C2WW1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 50022 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50022 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50022 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50022 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 50022 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.5 . M 50022 1 pH 7.5 . pH 50022 1 pressure 1 . atm 50022 1 temperature 298 . K 50022 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50022 _Software.ID 1 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 50022 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50022 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 50022 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 50022 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50022 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50022 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50022 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50022 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 50022 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 h2o h . . . . ppm 4.8 internal indirect 1 . . . . . 50022 1 H 1 h2o h . . . . ppm 4.8 internal indirect 1 . . . . . 50022 1 N 15 h2o h . . . . ppm 4.8 internal indirect 1 . . . . . 50022 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 50022 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50022 1 2 '3D CBCA(CO)NH' . . . 50022 1 3 '3D HNCACB' . . . 50022 1 4 '3D C(CO)NH' . . . 50022 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 8 8 LEU CA C 13 50.249 . . . . . . . . 8 LEU CA . 50022 1 2 . 1 . 1 8 8 LEU CB C 13 16.934 . . . . . . . . 8 LEU CB . 50022 1 3 . 1 . 1 9 9 ARG H H 1 8.529 . . . . . . . . 9 ARG HN . 50022 1 4 . 1 . 1 9 9 ARG CA C 13 52.676 . . . . . . . . 9 ARG CA . 50022 1 5 . 1 . 1 9 9 ARG CB C 13 30.803 . . . . . . . . 9 ARG CB . 50022 1 6 . 1 . 1 9 9 ARG CG C 13 29.822 . . . . . . . . 9 ARG CG . 50022 1 7 . 1 . 1 9 9 ARG N N 15 120.020 . . . . . . . . 9 ARG N . 50022 1 8 . 1 . 1 10 10 LEU H H 1 8.236 . . . . . . . . 10 LEU HN . 50022 1 9 . 1 . 1 10 10 LEU N N 15 110.390 . . . . . . . . 10 LEU N . 50022 1 10 . 1 . 1 11 11 THR CA C 13 60.318 . . . . . . . . 11 THR CA . 50022 1 11 . 1 . 1 11 11 THR CB C 13 30.163 . . . . . . . . 11 THR CB . 50022 1 12 . 1 . 1 11 11 THR CG2 C 13 24.455 . . . . . . . . 11 THR CG . 50022 1 13 . 1 . 1 12 12 VAL H H 1 8.317 . . . . . . . . 12 VAL HN . 50022 1 14 . 1 . 1 12 12 VAL CA C 13 58.482 . . . . . . . . 12 VAL CA . 50022 1 15 . 1 . 1 12 12 VAL CB C 13 31.448 . . . . . . . . 12 VAL CB . 50022 1 16 . 1 . 1 12 12 VAL CG1 C 13 19.005 . . . . . . . . 12 VAL CG1 . 50022 1 17 . 1 . 1 12 12 VAL CG2 C 13 17.914 . . . . . . . . 12 VAL CG2 . 50022 1 18 . 1 . 1 12 12 VAL N N 15 119.552 . . . . . . . . 12 VAL N . 50022 1 19 . 1 . 1 13 13 LEU H H 1 8.458 . . . . . . . . 13 LEU HN . 50022 1 20 . 1 . 1 13 13 LEU CA C 13 52.839 . . . . . . . . 13 LEU CA . 50022 1 21 . 1 . 1 13 13 LEU CB C 13 30.764 . . . . . . . . 13 LEU CB . 50022 1 22 . 1 . 1 13 13 LEU CG C 13 22.443 . . . . . . . . 13 LEU CG . 50022 1 23 . 1 . 1 13 13 LEU CD1 C 13 26.887 . . . . . . . . 13 LEU CD . 50022 1 24 . 1 . 1 13 13 LEU CD2 C 13 26.887 . . . . . . . . 13 LEU CD . 50022 1 25 . 1 . 1 13 13 LEU N N 15 125.638 . . . . . . . . 13 LEU N . 50022 1 26 . 1 . 1 14 14 CYS H H 1 8.983 . . . . . . . . 14 CYS HN . 50022 1 27 . 1 . 1 14 14 CYS CA C 13 50.343 . . . . . . . . 14 CYS CA . 50022 1 28 . 1 . 1 14 14 CYS CB C 13 44.067 . . . . . . . . 14 CYS CB . 50022 1 29 . 1 . 1 14 14 CYS N N 15 127.346 . . . . . . . . 14 CYS N . 50022 1 30 . 1 . 1 15 15 ALA H H 1 9.185 . . . . . . . . 15 ALA HN . 50022 1 31 . 1 . 1 15 15 ALA CA C 13 52.564 . . . . . . . . 15 ALA CA . 50022 1 32 . 1 . 1 15 15 ALA CB C 13 29.479 . . . . . . . . 15 ALA CB . 50022 1 33 . 1 . 1 15 15 ALA N N 15 123.381 . . . . . . . . 15 ALA N . 50022 1 34 . 1 . 1 16 16 LYS H H 1 9.699 . . . . . . . . 16 LYS HN . 50022 1 35 . 1 . 1 16 16 LYS CA C 13 50.750 . . . . . . . . 16 LYS CA . 50022 1 36 . 1 . 1 16 16 LYS CB C 13 42.731 . . . . . . . . 16 LYS CB . 50022 1 37 . 1 . 1 16 16 LYS CG C 13 25.462 . . . . . . . . 16 LYS CG . 50022 1 38 . 1 . 1 16 16 LYS N N 15 105.158 . . . . . . . . 16 LYS N . 50022 1 39 . 1 . 1 17 17 ASN H H 1 9.468 . . . . . . . . 17 ASN HN . 50022 1 40 . 1 . 1 17 17 ASN CA C 13 60.222 . . . . . . . . 17 ASN CA . 50022 1 41 . 1 . 1 17 17 ASN CB C 13 66.696 . . . . . . . . 17 ASN CB . 50022 1 42 . 1 . 1 17 17 ASN N N 15 124.613 . . . . . . . . 17 ASN N . 50022 1 43 . 1 . 1 18 18 LEU H H 1 9.343 . . . . . . . . 18 LEU HN . 50022 1 44 . 1 . 1 18 18 LEU CA C 13 58.693 . . . . . . . . 18 LEU CA . 50022 1 45 . 1 . 1 18 18 LEU CB C 13 27.825 . . . . . . . . 18 LEU CB . 50022 1 46 . 1 . 1 18 18 LEU N N 15 127.908 . . . . . . . . 18 LEU N . 50022 1 47 . 1 . 1 19 19 VAL H H 1 8.951 . . . . . . . . 19 VAL HN . 50022 1 48 . 1 . 1 19 19 VAL CA C 13 56.346 . . . . . . . . 19 VAL CA . 50022 1 49 . 1 . 1 19 19 VAL CB C 13 40.401 . . . . . . . . 19 VAL CB . 50022 1 50 . 1 . 1 19 19 VAL N N 15 127.514 . . . . . . . . 19 VAL N . 50022 1 51 . 1 . 1 20 20 LYS H H 1 7.984 . . . . . . . . 20 LYS HN . 50022 1 52 . 1 . 1 20 20 LYS CA C 13 53.278 . . . . . . . . 20 LYS CA . 50022 1 53 . 1 . 1 20 20 LYS CB C 13 27.765 . . . . . . . . 20 LYS CB . 50022 1 54 . 1 . 1 20 20 LYS N N 15 109.885 . . . . . . . . 20 LYS N . 50022 1 55 . 1 . 1 21 21 LYS H H 1 8.488 . . . . . . . . 21 LYS HN . 50022 1 56 . 1 . 1 21 21 LYS CA C 13 48.043 . . . . . . . . 21 LYS CA . 50022 1 57 . 1 . 1 21 21 LYS CB C 13 19.945 0.057 . . . . . . . 21 LYS CB . 50022 1 58 . 1 . 1 21 21 LYS N N 15 119.271 . . . . . . . . 21 LYS N . 50022 1 59 . 1 . 1 22 22 ASP H H 1 8.897 . . . . . . . . 22 ASP HN . 50022 1 60 . 1 . 1 22 22 ASP CA C 13 51.322 0.150 . . . . . . . 22 ASP CA . 50022 1 61 . 1 . 1 22 22 ASP CB C 13 34.143 . . . . . . . . 22 ASP CB . 50022 1 62 . 1 . 1 22 22 ASP CG C 13 22.023 . . . . . . . . 22 ASP CG . 50022 1 63 . 1 . 1 22 22 ASP N N 15 117.787 . . . . . . . . 22 ASP N . 50022 1 64 . 1 . 1 23 23 PHE H H 1 9.106 . . . . . . . . 23 PHE HN . 50022 1 65 . 1 . 1 23 23 PHE CA C 13 50.811 . . . . . . . . 23 PHE CA . 50022 1 66 . 1 . 1 23 23 PHE CB C 13 34.745 . . . . . . . . 23 PHE CB . 50022 1 67 . 1 . 1 23 23 PHE N N 15 118.568 . . . . . . . . 23 PHE N . 50022 1 68 . 1 . 1 24 24 PHE H H 1 8.286 . . . . . . . . 24 PHE HN . 50022 1 69 . 1 . 1 24 24 PHE CA C 13 52.766 0.151 . . . . . . . 24 PHE CA . 50022 1 70 . 1 . 1 24 24 PHE CB C 13 40.341 . . . . . . . . 24 PHE CB . 50022 1 71 . 1 . 1 24 24 PHE N N 15 114.183 . . . . . . . . 24 PHE N . 50022 1 72 . 1 . 1 25 25 ARG H H 1 8.477 . . . . . . . . 25 ARG HN . 50022 1 73 . 1 . 1 25 25 ARG CA C 13 59.355 . . . . . . . . 25 ARG CA . 50022 1 74 . 1 . 1 25 25 ARG CB C 13 30.653 . . . . . . . . 25 ARG CB . 50022 1 75 . 1 . 1 25 25 ARG N N 15 119.224 . . . . . . . . 25 ARG N . 50022 1 76 . 1 . 1 26 26 LEU H H 1 7.970 . . . . . . . . 26 LEU HN . 50022 1 77 . 1 . 1 26 26 LEU CA C 13 51.515 . . . . . . . . 26 LEU CA . 50022 1 78 . 1 . 1 26 26 LEU CB C 13 30.840 . . . . . . . . 26 LEU CB . 50022 1 79 . 1 . 1 26 26 LEU CG C 13 23.365 . . . . . . . . 26 LEU CG . 50022 1 80 . 1 . 1 26 26 LEU CD1 C 13 27.558 . . . . . . . . 26 LEU CD . 50022 1 81 . 1 . 1 26 26 LEU CD2 C 13 27.558 . . . . . . . . 26 LEU CD . 50022 1 82 . 1 . 1 26 26 LEU N N 15 127.822 . . . . . . . . 26 LEU N . 50022 1 83 . 1 . 1 27 27 PRO CA C 13 56.043 . . . . . . . . 27 PRO CA . 50022 1 84 . 1 . 1 27 27 PRO CB C 13 30.924 . . . . . . . . 27 PRO CB . 50022 1 85 . 1 . 1 27 27 PRO CG C 13 23.952 . . . . . . . . 27 PRO CG . 50022 1 86 . 1 . 1 27 27 PRO CD C 13 27.139 . . . . . . . . 27 PRO CD . 50022 1 87 . 1 . 1 27 27 PRO N N 15 125.660 . . . . . . . . 27 PRO N . 50022 1 88 . 1 . 1 28 28 ASP H H 1 8.445 . . . . . . . . 28 ASP HN . 50022 1 89 . 1 . 1 28 28 ASP CA C 13 50.464 . . . . . . . . 28 ASP CA . 50022 1 90 . 1 . 1 28 28 ASP CB C 13 40.860 . . . . . . . . 28 ASP CB . 50022 1 91 . 1 . 1 28 28 ASP N N 15 119.271 . . . . . . . . 28 ASP N . 50022 1 92 . 1 . 1 29 29 PRO CA C 13 58.074 . . . . . . . . 29 PRO CA . 50022 1 93 . 1 . 1 29 29 PRO CB C 13 36.805 . . . . . . . . 29 PRO CB . 50022 1 94 . 1 . 1 29 29 PRO N N 15 122.223 . . . . . . . . 29 PRO N . 50022 1 95 . 1 . 1 30 30 PHE H H 1 8.356 . . . . . . . . 30 PHE HN . 50022 1 96 . 1 . 1 30 30 PHE CA C 13 55.289 . . . . . . . . 30 PHE CA . 50022 1 97 . 1 . 1 30 30 PHE CB C 13 38.157 . . . . . . . . 30 PHE CB . 50022 1 98 . 1 . 1 30 30 PHE N N 15 113.647 . . . . . . . . 30 PHE N . 50022 1 99 . 1 . 1 31 31 ALA H H 1 7.655 . . . . . . . . 31 ALA HN . 50022 1 100 . 1 . 1 31 31 ALA CA C 13 52.856 . . . . . . . . 31 ALA CA . 50022 1 101 . 1 . 1 31 31 ALA CB C 13 30.788 0.015 . . . . . . . 31 ALA CB . 50022 1 102 . 1 . 1 31 31 ALA N N 15 118.887 . . . . . . . . 31 ALA N . 50022 1 103 . 1 . 1 32 32 LYS H H 1 8.698 . . . . . . . . 32 LYS HN . 50022 1 104 . 1 . 1 32 32 LYS N N 15 123.484 . . . . . . . . 32 LYS N . 50022 1 105 . 1 . 1 33 33 VAL CA C 13 60.253 . . . . . . . . 33 VAL CA . 50022 1 106 . 1 . 1 33 33 VAL CB C 13 31.326 . . . . . . . . 33 VAL CB . 50022 1 107 . 1 . 1 34 34 VAL H H 1 7.469 . . . . . . . . 34 VAL HN . 50022 1 108 . 1 . 1 34 34 VAL N N 15 117.115 . . . . . . . . 34 VAL N . 50022 1 109 . 1 . 1 35 35 VAL CA C 13 59.776 . . . . . . . . 35 VAL CA . 50022 1 110 . 1 . 1 35 35 VAL CB C 13 31.977 . . . . . . . . 35 VAL CB . 50022 1 111 . 1 . 1 36 36 ASP H H 1 9.279 . . . . . . . . 36 ASP HN . 50022 1 112 . 1 . 1 36 36 ASP CA C 13 53.278 . . . . . . . . 36 ASP CA . 50022 1 113 . 1 . 1 36 36 ASP CB C 13 39.558 . . . . . . . . 36 ASP CB . 50022 1 114 . 1 . 1 36 36 ASP N N 15 119.885 . . . . . . . . 36 ASP N . 50022 1 115 . 1 . 1 37 37 GLY H H 1 8.414 . . . . . . . . 37 GLY HN . 50022 1 116 . 1 . 1 37 37 GLY CA C 13 46.478 . . . . . . . . 37 GLY CA . 50022 1 117 . 1 . 1 37 37 GLY N N 15 122.403 . . . . . . . . 37 GLY N . 50022 1 118 . 1 . 1 38 38 SER H H 1 9.621 . . . . . . . . 38 SER HN . 50022 1 119 . 1 . 1 38 38 SER CA C 13 52.255 0.121 . . . . . . . 38 SER CA . 50022 1 120 . 1 . 1 38 38 SER CB C 13 33.623 . . . . . . . . 38 SER CB . 50022 1 121 . 1 . 1 38 38 SER N N 15 121.891 . . . . . . . . 38 SER N . 50022 1 122 . 1 . 1 39 39 GLY H H 1 9.169 . . . . . . . . 39 GLY HN . 50022 1 123 . 1 . 1 39 39 GLY CA C 13 58.212 . . . . . . . . 39 GLY CA . 50022 1 124 . 1 . 1 39 39 GLY N N 15 124.521 . . . . . . . . 39 GLY N . 50022 1 125 . 1 . 1 40 40 GLN H H 1 8.685 . . . . . . . . 40 GLN HN . 50022 1 126 . 1 . 1 40 40 GLN CA C 13 57.008 . . . . . . . . 40 GLN CA . 50022 1 127 . 1 . 1 40 40 GLN CB C 13 34.459 . . . . . . . . 40 GLN CB . 50022 1 128 . 1 . 1 40 40 GLN N N 15 124.613 . . . . . . . . 40 GLN N . 50022 1 129 . 1 . 1 41 41 CYS H H 1 7.767 . . . . . . . . 41 CYS HN . 50022 1 130 . 1 . 1 41 41 CYS CA C 13 59.475 . . . . . . . . 41 CYS CA . 50022 1 131 . 1 . 1 41 41 CYS CB C 13 28.495 . . . . . . . . 41 CYS CB . 50022 1 132 . 1 . 1 41 41 CYS N N 15 125.100 . . . . . . . . 41 CYS N . 50022 1 133 . 1 . 1 42 42 HIS H H 1 8.563 . . . . . . . . 42 HIS HN . 50022 1 134 . 1 . 1 42 42 HIS N N 15 130.779 . . . . . . . . 42 HIS N . 50022 1 135 . 1 . 1 43 43 SER CA C 13 43.289 . . . . . . . . 43 SER CA . 50022 1 136 . 1 . 1 44 44 THR H H 1 8.043 . . . . . . . . 44 THR HN . 50022 1 137 . 1 . 1 44 44 THR CA C 13 55.283 0.100 . . . . . . . 44 THR CA . 50022 1 138 . 1 . 1 44 44 THR CB C 13 64.682 0.032 . . . . . . . 44 THR CB . 50022 1 139 . 1 . 1 44 44 THR N N 15 114.871 . . . . . . . . 44 THR N . 50022 1 140 . 1 . 1 45 45 ASP H H 1 8.644 . . . . . . . . 45 ASP HN . 50022 1 141 . 1 . 1 45 45 ASP CA C 13 43.380 . . . . . . . . 45 ASP CA . 50022 1 142 . 1 . 1 45 45 ASP N N 15 109.289 . . . . . . . . 45 ASP N . 50022 1 143 . 1 . 1 46 46 THR H H 1 8.329 . . . . . . . . 46 THR HN . 50022 1 144 . 1 . 1 46 46 THR CA C 13 53.458 0.120 . . . . . . . 46 THR CA . 50022 1 145 . 1 . 1 46 46 THR CB C 13 27.344 . . . . . . . . 46 THR CB . 50022 1 146 . 1 . 1 46 46 THR CG2 C 13 31.977 . . . . . . . . 46 THR CG . 50022 1 147 . 1 . 1 46 46 THR N N 15 120.723 . . . . . . . . 46 THR N . 50022 1 148 . 1 . 1 47 47 VAL H H 1 7.770 . . . . . . . . 47 VAL HN . 50022 1 149 . 1 . 1 47 47 VAL CA C 13 54.421 . . . . . . . . 47 VAL CA . 50022 1 150 . 1 . 1 47 47 VAL CB C 13 26.501 0.180 . . . . . . . 47 VAL CB . 50022 1 151 . 1 . 1 47 47 VAL N N 15 124.183 . . . . . . . . 47 VAL N . 50022 1 152 . 1 . 1 48 48 LYS H H 1 8.904 . . . . . . . . 48 LYS HN . 50022 1 153 . 1 . 1 48 48 LYS CA C 13 52.134 0.301 . . . . . . . 48 LYS CA . 50022 1 154 . 1 . 1 48 48 LYS CB C 13 32.157 . . . . . . . . 48 LYS CB . 50022 1 155 . 1 . 1 48 48 LYS N N 15 125.914 . . . . . . . . 48 LYS N . 50022 1 156 . 1 . 1 49 49 ASN H H 1 8.731 . . . . . . . . 49 ASN HN . 50022 1 157 . 1 . 1 49 49 ASN CA C 13 54.481 . . . . . . . . 49 ASN CA . 50022 1 158 . 1 . 1 49 49 ASN CB C 13 63.447 . . . . . . . . 49 ASN CB . 50022 1 159 . 1 . 1 49 49 ASN N N 15 115.846 . . . . . . . . 49 ASN N . 50022 1 160 . 1 . 1 50 50 THR H H 1 9.197 . . . . . . . . 50 THR HN . 50022 1 161 . 1 . 1 50 50 THR CA C 13 58.813 0.120 . . . . . . . 50 THR CA . 50022 1 162 . 1 . 1 50 50 THR CB C 13 69.690 0.014 . . . . . . . 50 THR CB . 50022 1 163 . 1 . 1 50 50 THR CG2 C 13 16.741 . . . . . . . . 50 THR CG2 . 50022 1 164 . 1 . 1 50 50 THR N N 15 115.335 . . . . . . . . 50 THR N . 50022 1 165 . 1 . 1 51 51 LEU H H 1 9.411 . . . . . . . . 51 LEU HN . 50022 1 166 . 1 . 1 51 51 LEU CA C 13 52.345 0.151 . . . . . . . 51 LEU CA . 50022 1 167 . 1 . 1 51 51 LEU CB C 13 38.686 0.151 . . . . . . . 51 LEU CB . 50022 1 168 . 1 . 1 51 51 LEU N N 15 119.370 . . . . . . . . 51 LEU N . 50022 1 169 . 1 . 1 52 52 ASP H H 1 8.648 . . . . . . . . 52 ASP HN . 50022 1 170 . 1 . 1 52 52 ASP CA C 13 60.047 0.090 . . . . . . . 52 ASP CA . 50022 1 171 . 1 . 1 52 52 ASP CB C 13 67.541 0.003 . . . . . . . 52 ASP CB . 50022 1 172 . 1 . 1 52 52 ASP N N 15 117.798 . . . . . . . . 52 ASP N . 50022 1 173 . 1 . 1 53 53 PRO CA C 13 58.452 . . . . . . . . 53 PRO CA . 50022 1 174 . 1 . 1 53 53 PRO CB C 13 30.653 . . . . . . . . 53 PRO CB . 50022 1 175 . 1 . 1 53 53 PRO N N 15 127.622 . . . . . . . . 53 PRO N . 50022 1 176 . 1 . 1 54 54 LYS H H 1 8.137 . . . . . . . . 54 LYS HN . 50022 1 177 . 1 . 1 54 54 LYS CA C 13 54.154 0.027 . . . . . . . 54 LYS CA . 50022 1 178 . 1 . 1 54 54 LYS CB C 13 30.773 . . . . . . . . 54 LYS CB . 50022 1 179 . 1 . 1 54 54 LYS CG C 13 22.862 . . . . . . . . 54 LYS CG . 50022 1 180 . 1 . 1 54 54 LYS CD C 13 26.552 . . . . . . . . 54 LYS CD . 50022 1 181 . 1 . 1 54 54 LYS CE C 13 39.633 . . . . . . . . 54 LYS CE . 50022 1 182 . 1 . 1 54 54 LYS N N 15 120.958 . . . . . . . . 54 LYS N . 50022 1 183 . 1 . 1 55 55 TRP H H 1 9.666 . . . . . . . . 55 TRP HN . 50022 1 184 . 1 . 1 55 55 TRP CA C 13 51.529 . . . . . . . . 55 TRP CA . 50022 1 185 . 1 . 1 55 55 TRP CB C 13 35.647 . . . . . . . . 55 TRP CB . 50022 1 186 . 1 . 1 55 55 TRP N N 15 121.347 . . . . . . . . 55 TRP N . 50022 1 187 . 1 . 1 56 56 ASN H H 1 8.256 . . . . . . . . 56 ASN HN . 50022 1 188 . 1 . 1 56 56 ASN CA C 13 58.513 . . . . . . . . 56 ASN CA . 50022 1 189 . 1 . 1 56 56 ASN CB C 13 65.733 . . . . . . . . 56 ASN CB . 50022 1 190 . 1 . 1 56 56 ASN N N 15 111.891 . . . . . . . . 56 ASN N . 50022 1 191 . 1 . 1 57 57 GLN H H 1 8.252 . . . . . . . . 57 GLN HN . 50022 1 192 . 1 . 1 57 57 GLN CA C 13 51.141 . . . . . . . . 57 GLN CA . 50022 1 193 . 1 . 1 57 57 GLN CB C 13 38.475 . . . . . . . . 57 GLN CB . 50022 1 194 . 1 . 1 57 57 GLN CG C 13 24.288 . . . . . . . . 57 GLN CG . 50022 1 195 . 1 . 1 57 57 GLN N N 15 122.457 . . . . . . . . 57 GLN N . 50022 1 196 . 1 . 1 58 58 HIS H H 1 8.550 . . . . . . . . 58 HIS HN . 50022 1 197 . 1 . 1 58 58 HIS N N 15 117.020 . . . . . . . . 58 HIS N . 50022 1 198 . 1 . 1 59 59 TYR CA C 13 60.137 . . . . . . . . 59 TYR CA . 50022 1 199 . 1 . 1 59 59 TYR CB C 13 29.542 . . . . . . . . 59 TYR CB . 50022 1 200 . 1 . 1 59 59 TYR CG C 13 26.719 . . . . . . . . 59 TYR CG . 50022 1 201 . 1 . 1 59 59 TYR CD1 C 13 47.600 . . . . . . . . 59 TYR CD . 50022 1 202 . 1 . 1 59 59 TYR CD2 C 13 47.600 . . . . . . . . 59 TYR CD . 50022 1 203 . 1 . 1 60 60 ASP H H 1 7.823 . . . . . . . . 60 ASP HN . 50022 1 204 . 1 . 1 60 60 ASP CA C 13 52.495 . . . . . . . . 60 ASP CA . 50022 1 205 . 1 . 1 60 60 ASP CB C 13 31.080 . . . . . . . . 60 ASP CB . 50022 1 206 . 1 . 1 60 60 ASP CG C 13 22.694 . . . . . . . . 60 ASP CG . 50022 1 207 . 1 . 1 60 60 ASP N N 15 120.020 . . . . . . . . 60 ASP N . 50022 1 208 . 1 . 1 61 61 LEU H H 1 7.795 . . . . . . . . 61 LEU HN . 50022 1 209 . 1 . 1 61 61 LEU CA C 13 57.951 . . . . . . . . 61 LEU CA . 50022 1 210 . 1 . 1 61 61 LEU CB C 13 26.682 . . . . . . . . 61 LEU CB . 50022 1 211 . 1 . 1 61 61 LEU N N 15 122.055 . . . . . . . . 61 LEU N . 50022 1 212 . 1 . 1 62 62 TYR H H 1 9.009 . . . . . . . . 62 TYR HN . 50022 1 213 . 1 . 1 62 62 TYR CA C 13 51.289 . . . . . . . . 62 TYR CA . 50022 1 214 . 1 . 1 62 62 TYR CB C 13 35.166 . . . . . . . . 62 TYR CB . 50022 1 215 . 1 . 1 62 62 TYR N N 15 117.067 . . . . . . . . 62 TYR N . 50022 1 216 . 1 . 1 63 63 ILE H H 1 7.507 . . . . . . . . 63 ILE HN . 50022 1 217 . 1 . 1 63 63 ILE CA C 13 52.736 . . . . . . . . 63 ILE CA . 50022 1 218 . 1 . 1 63 63 ILE CB C 13 32.157 . . . . . . . . 63 ILE CB . 50022 1 219 . 1 . 1 63 63 ILE CG1 C 13 33.763 . . . . . . . . 63 ILE CG1 . 50022 1 220 . 1 . 1 63 63 ILE N N 15 116.304 . . . . . . . . 63 ILE N . 50022 1 221 . 1 . 1 64 64 GLY H H 1 7.720 . . . . . . . . 64 GLY HN . 50022 1 222 . 1 . 1 64 64 GLY CA C 13 50.811 . . . . . . . . 64 GLY CA . 50022 1 223 . 1 . 1 64 64 GLY N N 15 118.706 . . . . . . . . 64 GLY N . 50022 1 224 . 1 . 1 65 65 LYS H H 1 8.673 . . . . . . . . 65 LYS HN . 50022 1 225 . 1 . 1 65 65 LYS CA C 13 54.782 0.060 . . . . . . . 65 LYS CA . 50022 1 226 . 1 . 1 65 65 LYS CB C 13 39.679 . . . . . . . . 65 LYS CB . 50022 1 227 . 1 . 1 65 65 LYS N N 15 116.411 . . . . . . . . 65 LYS N . 50022 1 228 . 1 . 1 66 66 SER H H 1 8.770 . . . . . . . . 66 SER HN . 50022 1 229 . 1 . 1 66 66 SER CA C 13 51.051 . . . . . . . . 66 SER CA . 50022 1 230 . 1 . 1 66 66 SER CB C 13 38.535 . . . . . . . . 66 SER CB . 50022 1 231 . 1 . 1 66 66 SER N N 15 124.614 . . . . . . . . 66 SER N . 50022 1 232 . 1 . 1 67 67 ASP H H 1 9.150 . . . . . . . . 67 ASP HN . 50022 1 233 . 1 . 1 67 67 ASP CA C 13 50.389 . . . . . . . . 67 ASP CA . 50022 1 234 . 1 . 1 67 67 ASP CB C 13 42.140 . . . . . . . . 67 ASP CB . 50022 1 235 . 1 . 1 67 67 ASP CG C 13 24.288 . . . . . . . . 67 ASP CG . 50022 1 236 . 1 . 1 67 67 ASP N N 15 124.537 . . . . . . . . 67 ASP N . 50022 1 237 . 1 . 1 68 68 SER H H 1 8.916 . . . . . . . . 68 SER HN . 50022 1 238 . 1 . 1 68 68 SER CA C 13 55.008 . . . . . . . . 68 SER CA . 50022 1 239 . 1 . 1 68 68 SER CB C 13 36.333 . . . . . . . . 68 SER CB . 50022 1 240 . 1 . 1 68 68 SER N N 15 121.240 . . . . . . . . 68 SER N . 50022 1 241 . 1 . 1 69 69 VAL H H 1 9.108 . . . . . . . . 69 VAL HN . 50022 1 242 . 1 . 1 69 69 VAL CA C 13 56.467 . . . . . . . . 69 VAL CA . 50022 1 243 . 1 . 1 69 69 VAL CB C 13 38.000 . . . . . . . . 69 VAL CB . 50022 1 244 . 1 . 1 69 69 VAL CG1 C 13 24.204 . . . . . . . . 69 VAL CG1 . 50022 1 245 . 1 . 1 69 69 VAL CG2 C 13 15.902 . . . . . . . . 69 VAL CG2 . 50022 1 246 . 1 . 1 69 69 VAL N N 15 124.886 . . . . . . . . 69 VAL N . 50022 1 247 . 1 . 1 70 70 THR H H 1 10.087 . . . . . . . . 70 THR HN . 50022 1 248 . 1 . 1 70 70 THR CA C 13 41.303 . . . . . . . . 70 THR CA . 50022 1 249 . 1 . 1 70 70 THR N N 15 118.052 . . . . . . . . 70 THR N . 50022 1 250 . 1 . 1 71 71 ILE H H 1 8.624 . . . . . . . . 71 ILE HN . 50022 1 251 . 1 . 1 71 71 ILE CA C 13 56.947 . . . . . . . . 71 ILE CA . 50022 1 252 . 1 . 1 71 71 ILE CB C 13 30.514 . . . . . . . . 71 ILE CB . 50022 1 253 . 1 . 1 71 71 ILE CG1 C 13 22.191 . . . . . . . . 71 ILE CG1 . 50022 1 254 . 1 . 1 71 71 ILE CD1 C 13 27.055 . . . . . . . . 71 ILE CD . 50022 1 255 . 1 . 1 71 71 ILE N N 15 119.458 . . . . . . . . 71 ILE N . 50022 1 256 . 1 . 1 72 72 SER H H 1 8.545 . . . . . . . . 72 SER HN . 50022 1 257 . 1 . 1 72 72 SER CA C 13 54.842 . . . . . . . . 72 SER CA . 50022 1 258 . 1 . 1 72 72 SER CB C 13 61.100 . . . . . . . . 72 SER CB . 50022 1 259 . 1 . 1 72 72 SER N N 15 111.866 . . . . . . . . 72 SER N . 50022 1 260 . 1 . 1 73 73 VAL H H 1 7.224 . . . . . . . . 73 VAL HN . 50022 1 261 . 1 . 1 73 73 VAL CA C 13 52.928 0.072 . . . . . . . 73 VAL CA . 50022 1 262 . 1 . 1 73 73 VAL CB C 13 40.521 . . . . . . . . 73 VAL CB . 50022 1 263 . 1 . 1 73 73 VAL N N 15 121.862 . . . . . . . . 73 VAL N . 50022 1 264 . 1 . 1 74 74 TRP H H 1 8.766 . . . . . . . . 74 TRP HN . 50022 1 265 . 1 . 1 74 74 TRP CA C 13 53.458 0.060 . . . . . . . 74 TRP CA . 50022 1 266 . 1 . 1 74 74 TRP CB C 13 64.817 0.014 . . . . . . . 74 TRP CB . 50022 1 267 . 1 . 1 74 74 TRP N N 15 112.246 . . . . . . . . 74 TRP N . 50022 1 268 . 1 . 1 75 75 ASN H H 1 8.619 . . . . . . . . 75 ASN HN . 50022 1 269 . 1 . 1 75 75 ASN CA C 13 57.429 0.120 . . . . . . . 75 ASN CA . 50022 1 270 . 1 . 1 75 75 ASN CB C 13 33.991 0.032 . . . . . . . 75 ASN CB . 50022 1 271 . 1 . 1 75 75 ASN N N 15 119.746 . . . . . . . . 75 ASN N . 50022 1 272 . 1 . 1 76 76 HIS H H 1 9.122 . . . . . . . . 76 HIS HN . 50022 1 273 . 1 . 1 76 76 HIS CA C 13 60.318 . . . . . . . . 76 HIS CA . 50022 1 274 . 1 . 1 76 76 HIS CB C 13 67.177 . . . . . . . . 76 HIS CB . 50022 1 275 . 1 . 1 76 76 HIS CG C 13 18.669 . . . . . . . . 76 HIS CG . 50022 1 276 . 1 . 1 76 76 HIS N N 15 123.784 . . . . . . . . 76 HIS N . 50022 1 277 . 1 . 1 77 77 LYS H H 1 9.125 . . . . . . . . 77 LYS HN . 50022 1 278 . 1 . 1 77 77 LYS CA C 13 57.115 0.013 . . . . . . . 77 LYS CA . 50022 1 279 . 1 . 1 77 77 LYS CB C 13 37.480 . . . . . . . . 77 LYS CB . 50022 1 280 . 1 . 1 77 77 LYS N N 15 129.169 . . . . . . . . 77 LYS N . 50022 1 281 . 1 . 1 78 78 LYS H H 1 9.638 . . . . . . . . 78 LYS HN . 50022 1 282 . 1 . 1 78 78 LYS CA C 13 53.444 0.135 . . . . . . . 78 LYS CA . 50022 1 283 . 1 . 1 78 78 LYS CB C 13 63.567 . . . . . . . . 78 LYS CB . 50022 1 284 . 1 . 1 78 78 LYS N N 15 120.458 . . . . . . . . 78 LYS N . 50022 1 285 . 1 . 1 79 79 ILE H H 1 8.480 . . . . . . . . 79 ILE HN . 50022 1 286 . 1 . 1 79 79 ILE CA C 13 58.185 . . . . . . . . 79 ILE CA . 50022 1 287 . 1 . 1 79 79 ILE CB C 13 32.037 . . . . . . . . 79 ILE CB . 50022 1 288 . 1 . 1 79 79 ILE CG1 C 13 20.003 . . . . . . . . 79 ILE CG1 . 50022 1 289 . 1 . 1 79 79 ILE N N 15 121.801 . . . . . . . . 79 ILE N . 50022 1 290 . 1 . 1 80 80 HIS H H 1 8.629 . . . . . . . . 80 HIS HN . 50022 1 291 . 1 . 1 80 80 HIS CA C 13 52.134 . . . . . . . . 80 HIS CA . 50022 1 292 . 1 . 1 80 80 HIS CB C 13 31.366 . . . . . . . . 80 HIS CB . 50022 1 293 . 1 . 1 80 80 HIS N N 15 124.425 . . . . . . . . 80 HIS N . 50022 1 294 . 1 . 1 81 81 LYS H H 1 9.863 . . . . . . . . 81 LYS HN . 50022 1 295 . 1 . 1 81 81 LYS CA C 13 47.982 . . . . . . . . 81 LYS CA . 50022 1 296 . 1 . 1 81 81 LYS CB C 13 36.242 . . . . . . . . 81 LYS CB . 50022 1 297 . 1 . 1 81 81 LYS N N 15 116.361 . . . . . . . . 81 LYS N . 50022 1 298 . 1 . 1 82 82 LYS H H 1 9.937 . . . . . . . . 82 LYS HN . 50022 1 299 . 1 . 1 82 82 LYS CA C 13 58.392 . . . . . . . . 82 LYS CA . 50022 1 300 . 1 . 1 82 82 LYS CB C 13 29.991 . . . . . . . . 82 LYS CB . 50022 1 301 . 1 . 1 82 82 LYS N N 15 128.080 . . . . . . . . 82 LYS N . 50022 1 302 . 1 . 1 83 83 GLN H H 1 7.715 . . . . . . . . 83 GLN HN . 50022 1 303 . 1 . 1 83 83 GLN CA C 13 56.226 0.241 . . . . . . . 83 GLN CA . 50022 1 304 . 1 . 1 83 83 GLN CB C 13 30.593 . . . . . . . . 83 GLN CB . 50022 1 305 . 1 . 1 83 83 GLN CG C 13 24.636 . . . . . . . . 83 GLN CG . 50022 1 306 . 1 . 1 83 83 GLN CD C 13 26.802 . . . . . . . . 83 GLN CD . 50022 1 307 . 1 . 1 83 83 GLN N N 15 112.616 . . . . . . . . 83 GLN N . 50022 1 308 . 1 . 1 84 84 GLY H H 1 7.639 . . . . . . . . 84 GLY HN . 50022 1 309 . 1 . 1 84 84 GLY CA C 13 52.917 . . . . . . . . 84 GLY CA . 50022 1 310 . 1 . 1 84 84 GLY N N 15 114.470 . . . . . . . . 84 GLY N . 50022 1 311 . 1 . 1 85 85 ALA H H 1 7.042 . . . . . . . . 85 ALA HN . 50022 1 312 . 1 . 1 85 85 ALA CA C 13 61.513 . . . . . . . . 85 ALA CA . 50022 1 313 . 1 . 1 85 85 ALA CB C 13 36.242 . . . . . . . . 85 ALA CB . 50022 1 314 . 1 . 1 85 85 ALA N N 15 113.835 . . . . . . . . 85 ALA N . 50022 1 315 . 1 . 1 86 86 GLY H H 1 8.326 . . . . . . . . 86 GLY HN . 50022 1 316 . 1 . 1 86 86 GLY CA C 13 54.315 . . . . . . . . 86 GLY CA . 50022 1 317 . 1 . 1 86 86 GLY N N 15 117.830 . . . . . . . . 86 GLY N . 50022 1 318 . 1 . 1 87 87 PHE H H 1 7.551 . . . . . . . . 87 PHE HN . 50022 1 319 . 1 . 1 87 87 PHE CA C 13 54.601 . . . . . . . . 87 PHE CA . 50022 1 320 . 1 . 1 87 87 PHE CB C 13 30.010 . . . . . . . . 87 PHE CB . 50022 1 321 . 1 . 1 87 87 PHE CG C 13 22.527 . . . . . . . . 87 PHE CG . 50022 1 322 . 1 . 1 87 87 PHE CD1 C 13 26.384 . . . . . . . . 87 PHE CD . 50022 1 323 . 1 . 1 87 87 PHE CD2 C 13 26.384 . . . . . . . . 87 PHE CD . 50022 1 324 . 1 . 1 87 87 PHE CE1 C 13 39.017 . . . . . . . . 87 PHE CE . 50022 1 325 . 1 . 1 87 87 PHE CE2 C 13 39.017 . . . . . . . . 87 PHE CE . 50022 1 326 . 1 . 1 87 87 PHE N N 15 120.630 . . . . . . . . 87 PHE N . 50022 1 327 . 1 . 1 88 88 LEU H H 1 7.596 . . . . . . . . 88 LEU HN . 50022 1 328 . 1 . 1 88 88 LEU CA C 13 53.967 . . . . . . . . 88 LEU CA . 50022 1 329 . 1 . 1 88 88 LEU CB C 13 30.824 . . . . . . . . 88 LEU CB . 50022 1 330 . 1 . 1 88 88 LEU CG C 13 22.275 . . . . . . . . 88 LEU CG . 50022 1 331 . 1 . 1 88 88 LEU CD1 C 13 26.803 . . . . . . . . 88 LEU CD . 50022 1 332 . 1 . 1 88 88 LEU CD2 C 13 26.803 . . . . . . . . 88 LEU CD . 50022 1 333 . 1 . 1 88 88 LEU N N 15 115.444 . . . . . . . . 88 LEU N . 50022 1 334 . 1 . 1 89 89 GLY H H 1 8.632 . . . . . . . . 89 GLY HN . 50022 1 335 . 1 . 1 89 89 GLY CA C 13 55.083 . . . . . . . . 89 GLY CA . 50022 1 336 . 1 . 1 89 89 GLY N N 15 121.332 . . . . . . . . 89 GLY N . 50022 1 337 . 1 . 1 90 90 CYS H H 1 8.747 . . . . . . . . 90 CYS HN . 50022 1 338 . 1 . 1 90 90 CYS CA C 13 43.048 . . . . . . . . 90 CYS CA . 50022 1 339 . 1 . 1 90 90 CYS N N 15 113.008 . . . . . . . . 90 CYS N . 50022 1 340 . 1 . 1 91 91 VAL H H 1 7.959 . . . . . . . . 91 VAL HN . 50022 1 341 . 1 . 1 91 91 VAL CA C 13 50.630 . . . . . . . . 91 VAL CA . 50022 1 342 . 1 . 1 91 91 VAL CB C 13 17.996 0.021 . . . . . . . 91 VAL CB . 50022 1 343 . 1 . 1 91 91 VAL N N 15 123.792 . . . . . . . . 91 VAL N . 50022 1 344 . 1 . 1 92 92 ARG H H 1 8.959 . . . . . . . . 92 ARG HN . 50022 1 345 . 1 . 1 92 92 ARG CA C 13 43.944 . . . . . . . . 92 ARG CA . 50022 1 346 . 1 . 1 92 92 ARG N N 15 105.358 . . . . . . . . 92 ARG N . 50022 1 347 . 1 . 1 93 93 LEU H H 1 8.120 . . . . . . . . 93 LEU HN . 50022 1 348 . 1 . 1 93 93 LEU CA C 13 57.179 . . . . . . . . 93 LEU CA . 50022 1 349 . 1 . 1 93 93 LEU CB C 13 36.590 . . . . . . . . 93 LEU CB . 50022 1 350 . 1 . 1 93 93 LEU N N 15 121.239 . . . . . . . . 93 LEU N . 50022 1 351 . 1 . 1 94 94 LEU H H 1 8.181 . . . . . . . . 94 LEU HN . 50022 1 352 . 1 . 1 94 94 LEU N N 15 125.367 . . . . . . . . 94 LEU N . 50022 1 353 . 1 . 1 95 95 SER CA C 13 42.627 . . . . . . . . 95 SER CA . 50022 1 354 . 1 . 1 96 96 ASN H H 1 9.208 . . . . . . . . 96 ASN HN . 50022 1 355 . 1 . 1 96 96 ASN CA C 13 52.917 . . . . . . . . 96 ASN CA . 50022 1 356 . 1 . 1 96 96 ASN CB C 13 30.440 . . . . . . . . 96 ASN CB . 50022 1 357 . 1 . 1 96 96 ASN N N 15 114.981 . . . . . . . . 96 ASN N . 50022 1 358 . 1 . 1 97 97 ALA H H 1 9.246 . . . . . . . . 97 ALA HN . 50022 1 359 . 1 . 1 97 97 ALA CA C 13 58.573 . . . . . . . . 97 ALA CA . 50022 1 360 . 1 . 1 97 97 ALA CB C 13 32.578 . . . . . . . . 97 ALA CB . 50022 1 361 . 1 . 1 97 97 ALA N N 15 116.103 . . . . . . . . 97 ALA N . 50022 1 362 . 1 . 1 98 98 ILE H H 1 8.663 . . . . . . . . 98 ILE HN . 50022 1 363 . 1 . 1 98 98 ILE CA C 13 52.074 . . . . . . . . 98 ILE CA . 50022 1 364 . 1 . 1 98 98 ILE CB C 13 29.132 . . . . . . . . 98 ILE CB . 50022 1 365 . 1 . 1 98 98 ILE CD1 C 13 41.227 . . . . . . . . 98 ILE CD . 50022 1 366 . 1 . 1 98 98 ILE N N 15 125.556 . . . . . . . . 98 ILE N . 50022 1 367 . 1 . 1 99 99 ASN H H 1 9.605 . . . . . . . . 99 ASN HN . 50022 1 368 . 1 . 1 99 99 ASN CA C 13 50.275 . . . . . . . . 99 ASN CA . 50022 1 369 . 1 . 1 99 99 ASN CB C 13 40.585 . . . . . . . . 99 ASN CB . 50022 1 370 . 1 . 1 99 99 ASN CG C 13 24.288 . . . . . . . . 99 ASN CG . 50022 1 371 . 1 . 1 99 99 ASN N N 15 127.192 . . . . . . . . 99 ASN N . 50022 1 372 . 1 . 1 100 100 ARG H H 1 8.139 . . . . . . . . 100 ARG HN . 50022 1 373 . 1 . 1 100 100 ARG CA C 13 51.683 0.211 . . . . . . . 100 ARG CA . 50022 1 374 . 1 . 1 100 100 ARG CB C 13 39.408 0.030 . . . . . . . 100 ARG CB . 50022 1 375 . 1 . 1 100 100 ARG CG C 13 25.629 . . . . . . . . 100 ARG CG . 50022 1 376 . 1 . 1 100 100 ARG N N 15 122.551 . . . . . . . . 100 ARG N . 50022 1 377 . 1 . 1 101 101 LEU H H 1 8.765 . . . . . . . . 101 LEU HN . 50022 1 378 . 1 . 1 101 101 LEU CA C 13 60.645 0.026 . . . . . . . 101 LEU CA . 50022 1 379 . 1 . 1 101 101 LEU CB C 13 62.384 . . . . . . . . 101 LEU CB . 50022 1 380 . 1 . 1 101 101 LEU N N 15 115.914 . . . . . . . . 101 LEU N . 50022 1 381 . 1 . 1 102 102 LYS H H 1 8.546 . . . . . . . . 102 LYS HN . 50022 1 382 . 1 . 1 102 102 LYS CA C 13 53.518 . . . . . . . . 102 LYS CA . 50022 1 383 . 1 . 1 102 102 LYS CB C 13 35.014 . . . . . . . . 102 LYS CB . 50022 1 384 . 1 . 1 102 102 LYS N N 15 116.676 . . . . . . . . 102 LYS N . 50022 1 385 . 1 . 1 103 103 ASP H H 1 7.358 . . . . . . . . 103 ASP HN . 50022 1 386 . 1 . 1 103 103 ASP CA C 13 52.419 0.076 . . . . . . . 103 ASP CA . 50022 1 387 . 1 . 1 103 103 ASP CB C 13 16.542 0.090 . . . . . . . 103 ASP CB . 50022 1 388 . 1 . 1 103 103 ASP N N 15 124.470 . . . . . . . . 103 ASP N . 50022 1 389 . 1 . 1 104 104 THR H H 1 8.325 . . . . . . . . 104 THR HN . 50022 1 390 . 1 . 1 104 104 THR CA C 13 63.206 . . . . . . . . 104 THR CA . 50022 1 391 . 1 . 1 104 104 THR CB C 13 35.407 . . . . . . . . 104 THR CB . 50022 1 392 . 1 . 1 104 104 THR CG2 C 13 14.467 . . . . . . . . 104 THR CG2 . 50022 1 393 . 1 . 1 104 104 THR N N 15 119.342 . . . . . . . . 104 THR N . 50022 1 394 . 1 . 1 105 105 GLY H H 1 7.817 . . . . . . . . 105 GLY HN . 50022 1 395 . 1 . 1 105 105 GLY CA C 13 54.120 . . . . . . . . 105 GLY CA . 50022 1 396 . 1 . 1 105 105 GLY N N 15 114.785 . . . . . . . . 105 GLY N . 50022 1 397 . 1 . 1 106 106 TYR H H 1 7.582 . . . . . . . . 106 TYR HN . 50022 1 398 . 1 . 1 106 106 TYR CA C 13 55.684 . . . . . . . . 106 TYR CA . 50022 1 399 . 1 . 1 106 106 TYR CB C 13 28.590 0.017 . . . . . . . 106 TYR CB . 50022 1 400 . 1 . 1 106 106 TYR CG C 13 25.042 . . . . . . . . 106 TYR CG . 50022 1 401 . 1 . 1 106 106 TYR CD1 C 13 40.581 . . . . . . . . 106 TYR CD . 50022 1 402 . 1 . 1 106 106 TYR CD2 C 13 40.581 . . . . . . . . 106 TYR CD . 50022 1 403 . 1 . 1 106 106 TYR N N 15 117.794 . . . . . . . . 106 TYR N . 50022 1 404 . 1 . 1 107 107 GLN H H 1 8.159 . . . . . . . . 107 GLN HN . 50022 1 405 . 1 . 1 107 107 GLN CA C 13 53.127 0.030 . . . . . . . 107 GLN CA . 50022 1 406 . 1 . 1 107 107 GLN CB C 13 41.544 . . . . . . . . 107 GLN CB . 50022 1 407 . 1 . 1 107 107 GLN CG C 13 24.958 . . . . . . . . 107 GLN CG . 50022 1 408 . 1 . 1 107 107 GLN N N 15 116.466 . . . . . . . . 107 GLN N . 50022 1 409 . 1 . 1 108 108 ARG H H 1 8.046 . . . . . . . . 108 ARG HN . 50022 1 410 . 1 . 1 108 108 ARG CA C 13 55.384 0.241 . . . . . . . 108 ARG CA . 50022 1 411 . 1 . 1 108 108 ARG CB C 13 29.616 0.074 . . . . . . . 108 ARG CB . 50022 1 412 . 1 . 1 108 108 ARG CG C 13 21.353 . . . . . . . . 108 ARG CG . 50022 1 413 . 1 . 1 108 108 ARG CD C 13 27.977 . . . . . . . . 108 ARG CD . 50022 1 414 . 1 . 1 108 108 ARG N N 15 123.211 . . . . . . . . 108 ARG N . 50022 1 415 . 1 . 1 109 109 LEU H H 1 9.290 . . . . . . . . 109 LEU HN . 50022 1 416 . 1 . 1 109 109 LEU CA C 13 54.398 . . . . . . . . 109 LEU CA . 50022 1 417 . 1 . 1 109 109 LEU CB C 13 36.290 . . . . . . . . 109 LEU CB . 50022 1 418 . 1 . 1 109 109 LEU N N 15 115.750 . . . . . . . . 109 LEU N . 50022 1 419 . 1 . 1 110 110 ASP H H 1 7.538 . . . . . . . . 110 ASP HN . 50022 1 420 . 1 . 1 110 110 ASP CA C 13 59.114 . . . . . . . . 110 ASP CA . 50022 1 421 . 1 . 1 110 110 ASP CB C 13 68.140 . . . . . . . . 110 ASP CB . 50022 1 422 . 1 . 1 110 110 ASP N N 15 104.957 . . . . . . . . 110 ASP N . 50022 1 423 . 1 . 1 111 111 LEU H H 1 8.877 . . . . . . . . 111 LEU HN . 50022 1 424 . 1 . 1 111 111 LEU CA C 13 41.364 . . . . . . . . 111 LEU CA . 50022 1 425 . 1 . 1 111 111 LEU N N 15 112.578 . . . . . . . . 111 LEU N . 50022 1 426 . 1 . 1 112 112 CYS H H 1 8.257 . . . . . . . . 112 CYS HN . 50022 1 427 . 1 . 1 112 112 CYS CA C 13 57.068 . . . . . . . . 112 CYS CA . 50022 1 428 . 1 . 1 112 112 CYS CB C 13 35.614 . . . . . . . . 112 CYS CB . 50022 1 429 . 1 . 1 112 112 CYS N N 15 117.653 . . . . . . . . 112 CYS N . 50022 1 430 . 1 . 1 113 113 LYS H H 1 9.396 . . . . . . . . 113 LYS HN . 50022 1 431 . 1 . 1 113 113 LYS CA C 13 51.111 . . . . . . . . 113 LYS CA . 50022 1 432 . 1 . 1 113 113 LYS CB C 13 28.374 . . . . . . . . 113 LYS CB . 50022 1 433 . 1 . 1 113 113 LYS CG C 13 29.319 . . . . . . . . 113 LYS CG . 50022 1 434 . 1 . 1 113 113 LYS N N 15 121.777 . . . . . . . . 113 LYS N . 50022 1 435 . 1 . 1 114 114 LEU H H 1 8.689 . . . . . . . . 114 LEU HN . 50022 1 436 . 1 . 1 114 114 LEU CA C 13 52.465 0.150 . . . . . . . 114 LEU CA . 50022 1 437 . 1 . 1 114 114 LEU CB C 13 28.374 . . . . . . . . 114 LEU CB . 50022 1 438 . 1 . 1 114 114 LEU CG C 13 24.875 . . . . . . . . 114 LEU CG . 50022 1 439 . 1 . 1 114 114 LEU CD1 C 13 41.227 . . . . . . . . 114 LEU CD . 50022 1 440 . 1 . 1 114 114 LEU CD2 C 13 41.227 . . . . . . . . 114 LEU CD . 50022 1 441 . 1 . 1 114 114 LEU N N 15 122.045 . . . . . . . . 114 LEU N . 50022 1 442 . 1 . 1 115 115 GLY H H 1 9.283 . . . . . . . . 115 GLY HN . 50022 1 443 . 1 . 1 115 115 GLY CA C 13 50.811 0.241 . . . . . . . 115 GLY CA . 50022 1 444 . 1 . 1 115 115 GLY N N 15 125.903 . . . . . . . . 115 GLY N . 50022 1 445 . 1 . 1 116 116 PRO CA C 13 52.849 0.053 . . . . . . . 116 PRO CA . 50022 1 446 . 1 . 1 116 116 PRO CB C 13 38.656 . . . . . . . . 116 PRO CB . 50022 1 447 . 1 . 1 116 116 PRO N N 15 122.679 . . . . . . . . 116 PRO N . 50022 1 448 . 1 . 1 117 117 ASN H H 1 8.069 . . . . . . . . 117 ASN HN . 50022 1 449 . 1 . 1 117 117 ASN CA C 13 52.134 . . . . . . . . 117 ASN CA . 50022 1 450 . 1 . 1 117 117 ASN CB C 13 40.167 . . . . . . . . 117 ASN CB . 50022 1 451 . 1 . 1 117 117 ASN CG C 13 25.042 . . . . . . . . 117 ASN CG . 50022 1 452 . 1 . 1 117 117 ASN N N 15 121.145 . . . . . . . . 117 ASN N . 50022 1 453 . 1 . 1 118 118 ASP H H 1 9.697 . . . . . . . . 118 ASP HN . 50022 1 454 . 1 . 1 118 118 ASP CA C 13 55.250 . . . . . . . . 118 ASP CA . 50022 1 455 . 1 . 1 118 118 ASP CB C 13 29.090 . . . . . . . . 118 ASP CB . 50022 1 456 . 1 . 1 118 118 ASP N N 15 118.367 . . . . . . . . 118 ASP N . 50022 1 457 . 1 . 1 119 119 ASN H H 1 8.434 . . . . . . . . 119 ASN HN . 50022 1 458 . 1 . 1 119 119 ASN CA C 13 54.120 . . . . . . . . 119 ASN CA . 50022 1 459 . 1 . 1 119 119 ASN CB C 13 31.596 . . . . . . . . 119 ASN CB . 50022 1 460 . 1 . 1 119 119 ASN CG C 13 22.946 . . . . . . . . 119 ASN CG . 50022 1 461 . 1 . 1 119 119 ASN N N 15 120.114 . . . . . . . . 119 ASN N . 50022 1 462 . 1 . 1 120 120 ASP H H 1 8.993 . . . . . . . . 120 ASP HN . 50022 1 463 . 1 . 1 120 120 ASP CA C 13 54.902 . . . . . . . . 120 ASP CA . 50022 1 464 . 1 . 1 120 120 ASP CB C 13 39.318 . . . . . . . . 120 ASP CB . 50022 1 465 . 1 . 1 120 120 ASP CG C 13 24.288 . . . . . . . . 120 ASP CG . 50022 1 466 . 1 . 1 120 120 ASP N N 15 123.113 . . . . . . . . 120 ASP N . 50022 1 467 . 1 . 1 121 121 THR H H 1 7.590 . . . . . . . . 121 THR HN . 50022 1 468 . 1 . 1 121 121 THR N N 15 105.903 . . . . . . . . 121 THR N . 50022 1 469 . 1 . 1 122 122 VAL CA C 13 61.882 . . . . . . . . 122 VAL CA . 50022 1 470 . 1 . 1 122 122 VAL CB C 13 29.620 . . . . . . . . 122 VAL CB . 50022 1 471 . 1 . 1 123 123 ARG H H 1 8.608 . . . . . . . . 123 ARG HN . 50022 1 472 . 1 . 1 123 123 ARG CA C 13 49.968 . . . . . . . . 123 ARG CA . 50022 1 473 . 1 . 1 123 123 ARG CB C 13 36.328 . . . . . . . . 123 ARG CB . 50022 1 474 . 1 . 1 123 123 ARG N N 15 115.615 . . . . . . . . 123 ARG N . 50022 1 475 . 1 . 1 124 124 GLY H H 1 7.514 . . . . . . . . 124 GLY HN . 50022 1 476 . 1 . 1 124 124 GLY CA C 13 52.343 . . . . . . . . 124 GLY CA . 50022 1 477 . 1 . 1 124 124 GLY N N 15 120.990 . . . . . . . . 124 GLY N . 50022 1 478 . 1 . 1 125 125 GLN H H 1 8.748 . . . . . . . . 125 GLN HN . 50022 1 479 . 1 . 1 125 125 GLN CA C 13 50.947 . . . . . . . . 125 GLN CA . 50022 1 480 . 1 . 1 125 125 GLN CB C 13 41.330 . . . . . . . . 125 GLN CB . 50022 1 481 . 1 . 1 125 125 GLN N N 15 120.161 . . . . . . . . 125 GLN N . 50022 1 482 . 1 . 1 126 126 ILE H H 1 8.045 . . . . . . . . 126 ILE HN . 50022 1 483 . 1 . 1 126 126 ILE CA C 13 52.014 . . . . . . . . 126 ILE CA . 50022 1 484 . 1 . 1 126 126 ILE CB C 13 39.522 0.024 . . . . . . . 126 ILE CB . 50022 1 485 . 1 . 1 126 126 ILE N N 15 120.770 . . . . . . . . 126 ILE N . 50022 1 486 . 1 . 1 127 127 VAL H H 1 8.371 . . . . . . . . 127 VAL HN . 50022 1 487 . 1 . 1 127 127 VAL CA C 13 59.596 . . . . . . . . 127 VAL CA . 50022 1 488 . 1 . 1 127 127 VAL CB C 13 67.543 . . . . . . . . 127 VAL CB . 50022 1 489 . 1 . 1 127 127 VAL CG2 C 13 19.508 . . . . . . . . 127 VAL CG2 . 50022 1 490 . 1 . 1 127 127 VAL N N 15 116.823 . . . . . . . . 127 VAL N . 50022 1 491 . 1 . 1 128 128 VAL H H 1 8.149 . . . . . . . . 128 VAL HN . 50022 1 492 . 1 . 1 128 128 VAL CA C 13 58.392 . . . . . . . . 128 VAL CA . 50022 1 493 . 1 . 1 128 128 VAL CB C 13 32.278 . . . . . . . . 128 VAL CB . 50022 1 494 . 1 . 1 128 128 VAL CG1 C 13 19.100 . . . . . . . . 128 VAL CG1 . 50022 1 495 . 1 . 1 128 128 VAL CG2 C 13 17.579 . . . . . . . . 128 VAL CG2 . 50022 1 496 . 1 . 1 128 128 VAL N N 15 120.112 . . . . . . . . 128 VAL N . 50022 1 497 . 1 . 1 129 129 SER H H 1 7.881 . . . . . . . . 129 SER HN . 50022 1 498 . 1 . 1 129 129 SER CA C 13 52.495 . . . . . . . . 129 SER CA . 50022 1 499 . 1 . 1 129 129 SER CB C 13 32.207 . . . . . . . . 129 SER CB . 50022 1 500 . 1 . 1 129 129 SER N N 15 122.720 . . . . . . . . 129 SER N . 50022 1 501 . 1 . 1 130 130 LEU H H 1 8.285 . . . . . . . . 130 LEU HN . 50022 1 502 . 1 . 1 130 130 LEU CA C 13 42.988 0.120 . . . . . . . 130 LEU CA . 50022 1 503 . 1 . 1 130 130 LEU N N 15 107.278 . . . . . . . . 130 LEU N . 50022 1 504 . 1 . 1 131 131 GLN H H 1 8.413 . . . . . . . . 131 GLN HN . 50022 1 505 . 1 . 1 131 131 GLN CA C 13 51.593 . . . . . . . . 131 GLN CA . 50022 1 506 . 1 . 1 131 131 GLN CB C 13 31.977 . . . . . . . . 131 GLN CB . 50022 1 507 . 1 . 1 131 131 GLN N N 15 114.679 . . . . . . . . 131 GLN N . 50022 1 508 . 1 . 1 132 132 SER H H 1 9.267 . . . . . . . . 132 SER HN . 50022 1 509 . 1 . 1 132 132 SER CA C 13 56.403 0.004 . . . . . . . 132 SER CA . 50022 1 510 . 1 . 1 132 132 SER CB C 13 41.109 0.014 . . . . . . . 132 SER CB . 50022 1 511 . 1 . 1 132 132 SER N N 15 118.116 . . . . . . . . 132 SER N . 50022 1 512 . 1 . 1 133 133 ARG H H 1 8.760 . . . . . . . . 133 ARG HN . 50022 1 513 . 1 . 1 133 133 ARG CA C 13 56.918 1.655 . . . . . . . 133 ARG CA . 50022 1 514 . 1 . 1 133 133 ARG CB C 13 30.009 . . . . . . . . 133 ARG CB . 50022 1 515 . 1 . 1 133 133 ARG N N 15 125.915 . . . . . . . . 133 ARG N . 50022 1 516 . 1 . 1 134 134 ASP H H 1 8.684 . . . . . . . . 134 ASP HN . 50022 1 517 . 1 . 1 134 134 ASP CA C 13 55.167 . . . . . . . . 134 ASP CA . 50022 1 518 . 1 . 1 134 134 ASP CB C 13 34.023 . . . . . . . . 134 ASP CB . 50022 1 519 . 1 . 1 134 134 ASP N N 15 117.815 . . . . . . . . 134 ASP N . 50022 1 520 . 1 . 1 135 135 ARG H H 1 8.687 . . . . . . . . 135 ARG HN . 50022 1 521 . 1 . 1 135 135 ARG CA C 13 54.481 . . . . . . . . 135 ARG CA . 50022 1 522 . 1 . 1 135 135 ARG CB C 13 64.169 . . . . . . . . 135 ARG CB . 50022 1 523 . 1 . 1 135 135 ARG N N 15 112.858 . . . . . . . . 135 ARG N . 50022 1 524 . 1 . 1 136 136 ILE H H 1 9.693 . . . . . . . . 136 ILE HN . 50022 1 525 . 1 . 1 136 136 ILE CA C 13 51.590 . . . . . . . . 136 ILE CA . 50022 1 526 . 1 . 1 136 136 ILE CB C 13 43.470 . . . . . . . . 136 ILE CB . 50022 1 527 . 1 . 1 136 136 ILE CD1 C 13 24.204 . . . . . . . . 136 ILE CD1 . 50022 1 528 . 1 . 1 136 136 ILE N N 15 125.931 . . . . . . . . 136 ILE N . 50022 1 529 . 1 . 1 137 137 GLY H H 1 9.259 . . . . . . . . 137 GLY HN . 50022 1 530 . 1 . 1 137 137 GLY CA C 13 51.313 . . . . . . . . 137 GLY CA . 50022 1 531 . 1 . 1 137 137 GLY N N 15 125.158 . . . . . . . . 137 GLY N . 50022 1 532 . 1 . 1 138 138 THR H H 1 10.728 . . . . . . . . 138 THR HN . 50022 1 533 . 1 . 1 138 138 THR CA C 13 58.314 . . . . . . . . 138 THR CA . 50022 1 534 . 1 . 1 138 138 THR CB C 13 60.616 . . . . . . . . 138 THR CB . 50022 1 535 . 1 . 1 138 138 THR N N 15 124.986 . . . . . . . . 138 THR N . 50022 1 536 . 1 . 1 139 139 GLY H H 1 8.053 . . . . . . . . 139 GLY HN . 50022 1 537 . 1 . 1 139 139 GLY CA C 13 51.434 . . . . . . . . 139 GLY CA . 50022 1 538 . 1 . 1 139 139 GLY N N 15 123.249 . . . . . . . . 139 GLY N . 50022 1 539 . 1 . 1 140 140 GLY H H 1 8.048 . . . . . . . . 140 GLY HN . 50022 1 540 . 1 . 1 140 140 GLY N N 15 126.557 . . . . . . . . 140 GLY N . 50022 1 541 . 1 . 1 142 142 VAL CA C 13 58.934 . . . . . . . . 142 VAL CA . 50022 1 542 . 1 . 1 142 142 VAL CB C 13 36.008 . . . . . . . . 142 VAL CB . 50022 1 543 . 1 . 1 143 143 VAL H H 1 8.545 0.001 . . . . . . . 143 VAL HN . 50022 1 544 . 1 . 1 143 143 VAL CA C 13 42.808 . . . . . . . . 143 VAL CA . 50022 1 545 . 1 . 1 143 143 VAL N N 15 113.159 . . . . . . . . 143 VAL N . 50022 1 546 . 1 . 1 146 146 SER CA C 13 42.567 . . . . . . . . 146 SER CA . 50022 1 547 . 1 . 1 147 147 ARG H H 1 8.222 . . . . . . . . 147 ARG HN . 50022 1 548 . 1 . 1 147 147 ARG CA C 13 53.491 0.027 . . . . . . . 147 ARG CA . 50022 1 549 . 1 . 1 147 147 ARG CB C 13 27.168 0.065 . . . . . . . 147 ARG CB . 50022 1 550 . 1 . 1 147 147 ARG N N 15 119.722 . . . . . . . . 147 ARG N . 50022 1 551 . 1 . 1 148 148 LEU H H 1 8.283 . . . . . . . . 148 LEU HN . 50022 1 552 . 1 . 1 148 148 LEU CA C 13 60.077 . . . . . . . . 148 LEU CA . 50022 1 553 . 1 . 1 148 148 LEU CB C 13 30.292 . . . . . . . . 148 LEU CB . 50022 1 554 . 1 . 1 148 148 LEU N N 15 122.326 . . . . . . . . 148 LEU N . 50022 1 555 . 1 . 1 149 149 PHE H H 1 8.281 . . . . . . . . 149 PHE HN . 50022 1 556 . 1 . 1 149 149 PHE CA C 13 59.560 0.024 . . . . . . . 149 PHE CA . 50022 1 557 . 1 . 1 149 149 PHE CB C 13 30.315 . . . . . . . . 149 PHE CB . 50022 1 558 . 1 . 1 149 149 PHE N N 15 124.408 . . . . . . . . 149 PHE N . 50022 1 559 . 1 . 1 150 150 ASP H H 1 8.375 . . . . . . . . 150 ASP HN . 50022 1 560 . 1 . 1 150 150 ASP CA C 13 51.697 . . . . . . . . 150 ASP CA . 50022 1 561 . 1 . 1 150 150 ASP CB C 13 38.897 . . . . . . . . 150 ASP CB . 50022 1 562 . 1 . 1 150 150 ASP N N 15 124.323 . . . . . . . . 150 ASP N . 50022 1 563 . 1 . 1 151 151 ASN H H 1 8.479 . . . . . . . . 151 ASN HN . 50022 1 564 . 1 . 1 151 151 ASN CA C 13 50.750 0.120 . . . . . . . 151 ASN CA . 50022 1 565 . 1 . 1 151 151 ASN CB C 13 16.693 . . . . . . . . 151 ASN CB . 50022 1 566 . 1 . 1 151 151 ASN N N 15 126.183 . . . . . . . . 151 ASN N . 50022 1 567 . 1 . 1 152 152 ASP H H 1 8.397 . . . . . . . . 152 ASP HN . 50022 1 568 . 1 . 1 152 152 ASP CA C 13 57.249 . . . . . . . . 152 ASP CA . 50022 1 569 . 1 . 1 152 152 ASP CB C 13 60.980 . . . . . . . . 152 ASP CB . 50022 1 570 . 1 . 1 152 152 ASP N N 15 114.471 . . . . . . . . 152 ASP N . 50022 1 571 . 1 . 1 153 153 LEU H H 1 7.964 . . . . . . . . 153 LEU HN . 50022 1 572 . 1 . 1 153 153 LEU CA C 13 53.345 0.007 . . . . . . . 153 LEU CA . 50022 1 573 . 1 . 1 153 153 LEU CB C 13 28.126 0.060 . . . . . . . 153 LEU CB . 50022 1 574 . 1 . 1 153 153 LEU N N 15 121.613 . . . . . . . . 153 LEU N . 50022 1 575 . 1 . 1 154 154 PRO CA C 13 53.037 . . . . . . . . 154 PRO CA . 50022 1 576 . 1 . 1 154 154 PRO CB C 13 39.859 . . . . . . . . 154 PRO CB . 50022 1 577 . 1 . 1 154 154 PRO N N 15 121.700 . . . . . . . . 154 PRO N . 50022 1 578 . 1 . 1 155 155 ASP H H 1 8.061 . . . . . . . . 155 ASP HN . 50022 1 579 . 1 . 1 155 155 ASP CA C 13 54.622 0.232 . . . . . . . 155 ASP CA . 50022 1 580 . 1 . 1 155 155 ASP CB C 13 37.265 0.107 . . . . . . . 155 ASP CB . 50022 1 581 . 1 . 1 155 155 ASP N N 15 118.697 . . . . . . . . 155 ASP N . 50022 1 582 . 1 . 1 156 156 GLY H H 1 8.222 . . . . . . . . 156 GLY HN . 50022 1 583 . 1 . 1 156 156 GLY CA C 13 52.074 . . . . . . . . 156 GLY CA . 50022 1 584 . 1 . 1 156 156 GLY N N 15 121.593 0.658 . . . . . . . 156 GLY N . 50022 1 585 . 1 . 1 157 157 TRP H H 1 8.334 . . . . . . . . 157 TRP HN . 50022 1 586 . 1 . 1 157 157 TRP CA C 13 50.570 . . . . . . . . 157 TRP CA . 50022 1 587 . 1 . 1 157 157 TRP CB C 13 36.971 . . . . . . . . 157 TRP CB . 50022 1 588 . 1 . 1 157 157 TRP N N 15 118.833 . . . . . . . . 157 TRP N . 50022 1 589 . 1 . 1 158 158 GLU H H 1 8.328 . . . . . . . . 158 GLU HN . 50022 1 590 . 1 . 1 158 158 GLU CA C 13 51.773 . . . . . . . . 158 GLU CA . 50022 1 591 . 1 . 1 158 158 GLU CB C 13 38.716 . . . . . . . . 158 GLU CB . 50022 1 592 . 1 . 1 158 158 GLU N N 15 120.804 . . . . . . . . 158 GLU N . 50022 1 593 . 1 . 1 159 159 GLU H H 1 8.313 . . . . . . . . 159 GLU HN . 50022 1 594 . 1 . 1 159 159 GLU CA C 13 50.389 . . . . . . . . 159 GLU CA . 50022 1 595 . 1 . 1 159 159 GLU CB C 13 39.980 . . . . . . . . 159 GLU CB . 50022 1 596 . 1 . 1 159 159 GLU N N 15 122.999 . . . . . . . . 159 GLU N . 50022 1 597 . 1 . 1 160 160 ARG CA C 13 59.235 . . . . . . . . 160 ARG CA . 50022 1 598 . 1 . 1 160 160 ARG CB C 13 29.149 . . . . . . . . 160 ARG CB . 50022 1 599 . 1 . 1 161 161 ARG H H 1 8.511 . . . . . . . . 161 ARG HN . 50022 1 600 . 1 . 1 161 161 ARG CA C 13 53.766 0.007 . . . . . . . 161 ARG CA . 50022 1 601 . 1 . 1 161 161 ARG CB C 13 39.498 . . . . . . . . 161 ARG CB . 50022 1 602 . 1 . 1 161 161 ARG N N 15 119.951 . . . . . . . . 161 ARG N . 50022 1 603 . 1 . 1 162 162 THR H H 1 8.743 . . . . . . . . 162 THR HN . 50022 1 604 . 1 . 1 162 162 THR CA C 13 43.229 . . . . . . . . 162 THR CA . 50022 1 605 . 1 . 1 162 162 THR N N 15 111.724 . . . . . . . . 162 THR N . 50022 1 606 . 1 . 1 163 163 ALA H H 1 7.419 . . . . . . . . 163 ALA HN . 50022 1 607 . 1 . 1 163 163 ALA CA C 13 53.123 0.026 . . . . . . . 163 ALA CA . 50022 1 608 . 1 . 1 163 163 ALA CB C 13 30.653 0.120 . . . . . . . 163 ALA CB . 50022 1 609 . 1 . 1 163 163 ALA N N 15 117.040 . . . . . . . . 163 ALA N . 50022 1 610 . 1 . 1 164 164 SER H H 1 9.196 . . . . . . . . 164 SER HN . 50022 1 611 . 1 . 1 164 164 SER CA C 13 52.225 0.090 . . . . . . . 164 SER CA . 50022 1 612 . 1 . 1 164 164 SER CB C 13 32.338 . . . . . . . . 164 SER CB . 50022 1 613 . 1 . 1 164 164 SER N N 15 120.691 . . . . . . . . 164 SER N . 50022 1 614 . 1 . 1 165 165 GLY H H 1 8.990 . . . . . . . . 165 GLY HN . 50022 1 615 . 1 . 1 165 165 GLY CA C 13 52.991 0.075 . . . . . . . 165 GLY CA . 50022 1 616 . 1 . 1 165 165 GLY N N 15 125.358 . . . . . . . . 165 GLY N . 50022 1 617 . 1 . 1 166 166 ARG H H 1 9.002 . . . . . . . . 166 ARG HN . 50022 1 618 . 1 . 1 166 166 ARG CA C 13 51.924 0.150 . . . . . . . 166 ARG CA . 50022 1 619 . 1 . 1 166 166 ARG CB C 13 31.074 . . . . . . . . 166 ARG CB . 50022 1 620 . 1 . 1 166 166 ARG N N 15 124.403 . . . . . . . . 166 ARG N . 50022 1 621 . 1 . 1 167 167 ILE H H 1 8.661 . . . . . . . . 167 ILE HN . 50022 1 622 . 1 . 1 167 167 ILE CA C 13 52.977 . . . . . . . . 167 ILE CA . 50022 1 623 . 1 . 1 167 167 ILE CB C 13 28.848 . . . . . . . . 167 ILE CB . 50022 1 624 . 1 . 1 167 167 ILE N N 15 122.662 . . . . . . . . 167 ILE N . 50022 1 625 . 1 . 1 168 168 GLN H H 1 8.549 . . . . . . . . 168 GLN HN . 50022 1 626 . 1 . 1 168 168 GLN CA C 13 58.753 . . . . . . . . 168 GLN CA . 50022 1 627 . 1 . 1 168 168 GLN CB C 13 68.922 . . . . . . . . 168 GLN CB . 50022 1 628 . 1 . 1 168 168 GLN N N 15 115.486 . . . . . . . . 168 GLN N . 50022 1 629 . 1 . 1 170 170 LEU CA C 13 56.527 . . . . . . . . 170 LEU CA . 50022 1 630 . 1 . 1 170 170 LEU CB C 13 61.220 . . . . . . . . 170 LEU CB . 50022 1 631 . 1 . 1 171 171 ASN H H 1 8.164 . . . . . . . . 171 ASN HN . 50022 1 632 . 1 . 1 171 171 ASN CA C 13 42.447 . . . . . . . . 171 ASN CA . 50022 1 633 . 1 . 1 171 171 ASN N N 15 111.149 . . . . . . . . 171 ASN N . 50022 1 634 . 1 . 1 172 172 HIS H H 1 7.346 . . . . . . . . 172 HIS HN . 50022 1 635 . 1 . 1 172 172 HIS CA C 13 53.789 0.090 . . . . . . . 172 HIS CA . 50022 1 636 . 1 . 1 172 172 HIS CB C 13 29.269 . . . . . . . . 172 HIS CB . 50022 1 637 . 1 . 1 172 172 HIS N N 15 120.946 . . . . . . . . 172 HIS N . 50022 1 638 . 1 . 1 173 173 ILE H H 1 8.742 . . . . . . . . 173 ILE HN . 50022 1 639 . 1 . 1 173 173 ILE CA C 13 58.934 . . . . . . . . 173 ILE CA . 50022 1 640 . 1 . 1 173 173 ILE CB C 13 35.888 . . . . . . . . 173 ILE CB . 50022 1 641 . 1 . 1 173 173 ILE N N 15 126.686 . . . . . . . . 173 ILE N . 50022 1 642 . 1 . 1 174 174 THR H H 1 8.772 . . . . . . . . 174 THR HN . 50022 1 643 . 1 . 1 174 174 THR CA C 13 50.931 . . . . . . . . 174 THR CA . 50022 1 644 . 1 . 1 174 174 THR CB C 13 30.292 . . . . . . . . 174 THR CB . 50022 1 645 . 1 . 1 174 174 THR N N 15 125.162 . . . . . . . . 174 THR N . 50022 1 646 . 1 . 1 175 175 ARG H H 1 8.563 . . . . . . . . 175 ARG HN . 50022 1 647 . 1 . 1 175 175 ARG CA C 13 54.782 0.060 . . . . . . . 175 ARG CA . 50022 1 648 . 1 . 1 175 175 ARG CB C 13 37.934 . . . . . . . . 175 ARG CB . 50022 1 649 . 1 . 1 175 175 ARG N N 15 120.287 . . . . . . . . 175 ARG N . 50022 1 650 . 1 . 1 176 176 THR H H 1 9.365 . . . . . . . . 176 THR HN . 50022 1 651 . 1 . 1 176 176 THR CA C 13 51.533 . . . . . . . . 176 THR CA . 50022 1 652 . 1 . 1 176 176 THR CB C 13 42.808 . . . . . . . . 176 THR CB . 50022 1 653 . 1 . 1 176 176 THR N N 15 125.063 . . . . . . . . 176 THR N . 50022 1 654 . 1 . 1 177 177 THR H H 1 8.390 . . . . . . . . 177 THR HN . 50022 1 655 . 1 . 1 177 177 THR CA C 13 49.276 0.210 . . . . . . . 177 THR CA . 50022 1 656 . 1 . 1 177 177 THR CB C 13 35.527 . . . . . . . . 177 THR CB . 50022 1 657 . 1 . 1 177 177 THR N N 15 126.155 . . . . . . . . 177 THR N . 50022 1 658 . 1 . 1 178 178 GLN H H 1 8.724 . . . . . . . . 178 GLN HN . 50022 1 659 . 1 . 1 178 178 GLN CA C 13 56.467 . . . . . . . . 178 GLN CA . 50022 1 660 . 1 . 1 178 178 GLN CB C 13 28.908 . . . . . . . . 178 GLN CB . 50022 1 661 . 1 . 1 178 178 GLN N N 15 124.220 . . . . . . . . 178 GLN N . 50022 1 662 . 1 . 1 179 179 TRP H H 1 8.404 . . . . . . . . 179 TRP HN . 50022 1 663 . 1 . 1 179 179 TRP CA C 13 60.739 . . . . . . . . 179 TRP CA . 50022 1 664 . 1 . 1 179 179 TRP CB C 13 34.624 . . . . . . . . 179 TRP CB . 50022 1 665 . 1 . 1 179 179 TRP N N 15 119.722 . . . . . . . . 179 TRP N . 50022 1 666 . 1 . 1 180 180 GLU H H 1 7.526 . . . . . . . . 180 GLU HN . 50022 1 667 . 1 . 1 180 180 GLU CA C 13 59.415 . . . . . . . . 180 GLU CA . 50022 1 668 . 1 . 1 180 180 GLU CB C 13 66.816 . . . . . . . . 180 GLU CB . 50022 1 669 . 1 . 1 180 180 GLU N N 15 108.567 . . . . . . . . 180 GLU N . 50022 1 670 . 1 . 1 181 181 ARG H H 1 8.119 . . . . . . . . 181 ARG HN . 50022 1 671 . 1 . 1 181 181 ARG CA C 13 54.722 . . . . . . . . 181 ARG CA . 50022 1 672 . 1 . 1 181 181 ARG CB C 13 23.553 . . . . . . . . 181 ARG CB . 50022 1 673 . 1 . 1 181 181 ARG N N 15 116.685 . . . . . . . . 181 ARG N . 50022 1 674 . 1 . 1 182 182 PRO CA C 13 58.513 . . . . . . . . 182 PRO CA . 50022 1 675 . 1 . 1 182 182 PRO CB C 13 68.327 0.054 . . . . . . . 182 PRO CB . 50022 1 676 . 1 . 1 182 182 PRO N N 15 110.659 . . . . . . . . 182 PRO N . 50022 1 677 . 1 . 1 183 183 THR H H 1 8.185 . . . . . . . . 183 THR HN . 50022 1 678 . 1 . 1 183 183 THR CA C 13 56.587 . . . . . . . . 183 THR CA . 50022 1 679 . 1 . 1 183 183 THR CB C 13 69.524 . . . . . . . . 183 THR CB . 50022 1 680 . 1 . 1 183 183 THR N N 15 111.216 . . . . . . . . 183 THR N . 50022 1 681 . 1 . 1 184 184 ARG H H 1 8.877 . . . . . . . . 184 ARG HN . 50022 1 682 . 1 . 1 184 184 ARG CA C 13 52.074 . . . . . . . . 184 ARG CA . 50022 1 683 . 1 . 1 184 184 ARG CB C 13 30.292 . . . . . . . . 184 ARG CB . 50022 1 684 . 1 . 1 184 184 ARG N N 15 115.310 . . . . . . . . 184 ARG N . 50022 1 685 . 1 . 1 185 185 PRO CA C 13 54.722 . . . . . . . . 185 PRO CA . 50022 1 686 . 1 . 1 185 185 PRO CB C 13 28.727 . . . . . . . . 185 PRO CB . 50022 1 687 . 1 . 1 185 185 PRO N N 15 119.198 . . . . . . . . 185 PRO N . 50022 1 688 . 1 . 1 186 186 ALA H H 1 7.873 . . . . . . . . 186 ALA HN . 50022 1 689 . 1 . 1 186 186 ALA CA C 13 53.578 . . . . . . . . 186 ALA CA . 50022 1 690 . 1 . 1 186 186 ALA CB C 13 27.825 . . . . . . . . 186 ALA CB . 50022 1 691 . 1 . 1 186 186 ALA N N 15 118.843 . . . . . . . . 186 ALA N . 50022 1 692 . 1 . 1 187 187 SER H H 1 8.522 . . . . . . . . 187 SER HN . 50022 1 693 . 1 . 1 187 187 SER CA C 13 51.954 . . . . . . . . 187 SER CA . 50022 1 694 . 1 . 1 187 187 SER CB C 13 27.464 . . . . . . . . 187 SER CB . 50022 1 695 . 1 . 1 187 187 SER N N 15 126.530 . . . . . . . . 187 SER N . 50022 1 696 . 1 . 1 188 188 GLU CA C 13 58.994 . . . . . . . . 188 GLU CA . 50022 1 697 . 1 . 1 188 188 GLU CB C 13 29.209 . . . . . . . . 188 GLU CB . 50022 1 698 . 1 . 1 189 189 TYR H H 1 7.785 . . . . . . . . 189 TYR HN . 50022 1 699 . 1 . 1 189 189 TYR CA C 13 58.835 0.563 . . . . . . . 189 TYR CA . 50022 1 700 . 1 . 1 189 189 TYR CB C 13 67.643 0.225 . . . . . . . 189 TYR CB . 50022 1 701 . 1 . 1 189 189 TYR N N 15 106.128 . . . . . . . . 189 TYR N . 50022 1 702 . 1 . 1 190 190 SER H H 1 7.762 . . . . . . . . 190 SER HN . 50022 1 703 . 1 . 1 190 190 SER CA C 13 50.389 . . . . . . . . 190 SER CA . 50022 1 704 . 1 . 1 190 190 SER CB C 13 28.427 . . . . . . . . 190 SER CB . 50022 1 705 . 1 . 1 190 190 SER N N 15 121.925 . . . . . . . . 190 SER N . 50022 1 706 . 1 . 1 191 191 SER CA C 13 60.799 . . . . . . . . 191 SER CA . 50022 1 707 . 1 . 1 191 191 SER CB C 13 30.485 . . . . . . . . 191 SER CB . 50022 1 stop_ save_