data_50787 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50787 _Entry.Title ; Backbone chemical shift assignments of saccharomyces cerevisiae Ess1 Prolyl-isomerase C120S ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-23 _Entry.Accession_date 2021-02-23 _Entry.Last_release_date 2021-02-24 _Entry.Original_release_date 2021-02-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Tongyin Zheng . . . 0000-0002-5132-6436 50787 2 Carlos Castaneda . . . 0000-0001-9634-0867 50787 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50787 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 453 50787 '15N chemical shifts' 152 50787 '1H chemical shifts' 152 50787 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 . . 2021-06-03 2021-02-23 update BMRB 'update entry citation' 50787 1 . . 2021-03-23 2021-02-23 original author 'original release' 50787 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50787 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33767358 _Citation.DOI 10.1038/s42003-021-01906-8 _Citation.Full_citation . _Citation.Title ; Structural basis for Ess1-dependent isomerization of the RNAPII CTD via a bivalent anchoring mechanism ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 4 _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 398 _Citation.Page_last 398 _Citation.Year 2021 _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 Kevin Namitz . . . . 50787 1 2 Tongyin Zheng . . . . 50787 1 3 Ashley Canning . J. . . 50787 1 4 Nilda Alicea-Velazquez . L. . . 50787 1 5 Carlos Castaneda . A. . . 50787 1 6 Michael Cosgrove . S. . . 50787 1 7 Steven Hanes . D. . . 50787 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50787 _Assembly.ID 1 _Assembly.Name 'Peptidyl-prolyl cis-trans isomerase Ess1 C120S' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Ess1 1 $entity_1 . . yes native no no . . . 50787 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50787 _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 ; GAMDMPSDVASSTGLPTPWT VRYSKSKKREYFFNPETKHS QWEEPEGTNKDQLHKHLRDH PVRVRCLHILIKHKDSRRPA SHRSENITISKQDATDELKT LITRLDDDSKTNSFEALAKE RSDSSSYKRGGDLGWFGRGE MQPSFEDAAFQLKVGEVSDI VESGSGVHVIKRVG ; _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 174 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state Reduced _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation C120S _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P22696 . 'Peptidyl-prolyl cis-trans isomerase Ess1' . . . . . . . . . . . . . . 50787 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Peptidyl-prolyl cis-trans isomerase' 50787 1 stop_ 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 -3 GLY . 50787 1 2 -2 ALA . 50787 1 3 -1 MET . 50787 1 4 0 ASP . 50787 1 5 1 MET . 50787 1 6 2 PRO . 50787 1 7 3 SER . 50787 1 8 4 ASP . 50787 1 9 5 VAL . 50787 1 10 6 ALA . 50787 1 11 7 SER . 50787 1 12 8 SER . 50787 1 13 9 THR . 50787 1 14 10 GLY . 50787 1 15 11 LEU . 50787 1 16 12 PRO . 50787 1 17 13 THR . 50787 1 18 14 PRO . 50787 1 19 15 TRP . 50787 1 20 16 THR . 50787 1 21 17 VAL . 50787 1 22 18 ARG . 50787 1 23 19 TYR . 50787 1 24 20 SER . 50787 1 25 21 LYS . 50787 1 26 22 SER . 50787 1 27 23 LYS . 50787 1 28 24 LYS . 50787 1 29 25 ARG . 50787 1 30 26 GLU . 50787 1 31 27 TYR . 50787 1 32 28 PHE . 50787 1 33 29 PHE . 50787 1 34 30 ASN . 50787 1 35 31 PRO . 50787 1 36 32 GLU . 50787 1 37 33 THR . 50787 1 38 34 LYS . 50787 1 39 35 HIS . 50787 1 40 36 SER . 50787 1 41 37 GLN . 50787 1 42 38 TRP . 50787 1 43 39 GLU . 50787 1 44 40 GLU . 50787 1 45 41 PRO . 50787 1 46 42 GLU . 50787 1 47 43 GLY . 50787 1 48 44 THR . 50787 1 49 45 ASN . 50787 1 50 46 LYS . 50787 1 51 47 ASP . 50787 1 52 48 GLN . 50787 1 53 49 LEU . 50787 1 54 50 HIS . 50787 1 55 51 LYS . 50787 1 56 52 HIS . 50787 1 57 53 LEU . 50787 1 58 54 ARG . 50787 1 59 55 ASP . 50787 1 60 56 HIS . 50787 1 61 57 PRO . 50787 1 62 58 VAL . 50787 1 63 59 ARG . 50787 1 64 60 VAL . 50787 1 65 61 ARG . 50787 1 66 62 CYS . 50787 1 67 63 LEU . 50787 1 68 64 HIS . 50787 1 69 65 ILE . 50787 1 70 66 LEU . 50787 1 71 67 ILE . 50787 1 72 68 LYS . 50787 1 73 69 HIS . 50787 1 74 70 LYS . 50787 1 75 71 ASP . 50787 1 76 72 SER . 50787 1 77 73 ARG . 50787 1 78 74 ARG . 50787 1 79 75 PRO . 50787 1 80 76 ALA . 50787 1 81 77 SER . 50787 1 82 78 HIS . 50787 1 83 79 ARG . 50787 1 84 80 SER . 50787 1 85 81 GLU . 50787 1 86 82 ASN . 50787 1 87 83 ILE . 50787 1 88 84 THR . 50787 1 89 85 ILE . 50787 1 90 86 SER . 50787 1 91 87 LYS . 50787 1 92 88 GLN . 50787 1 93 89 ASP . 50787 1 94 90 ALA . 50787 1 95 91 THR . 50787 1 96 92 ASP . 50787 1 97 93 GLU . 50787 1 98 94 LEU . 50787 1 99 95 LYS . 50787 1 100 96 THR . 50787 1 101 97 LEU . 50787 1 102 98 ILE . 50787 1 103 99 THR . 50787 1 104 100 ARG . 50787 1 105 101 LEU . 50787 1 106 102 ASP . 50787 1 107 103 ASP . 50787 1 108 104 ASP . 50787 1 109 105 SER . 50787 1 110 106 LYS . 50787 1 111 107 THR . 50787 1 112 108 ASN . 50787 1 113 109 SER . 50787 1 114 110 PHE . 50787 1 115 111 GLU . 50787 1 116 112 ALA . 50787 1 117 113 LEU . 50787 1 118 114 ALA . 50787 1 119 115 LYS . 50787 1 120 116 GLU . 50787 1 121 117 ARG . 50787 1 122 118 SER . 50787 1 123 119 ASP . 50787 1 124 120 SER . 50787 1 125 121 SER . 50787 1 126 122 SER . 50787 1 127 123 TYR . 50787 1 128 124 LYS . 50787 1 129 125 ARG . 50787 1 130 126 GLY . 50787 1 131 127 GLY . 50787 1 132 128 ASP . 50787 1 133 129 LEU . 50787 1 134 130 GLY . 50787 1 135 131 TRP . 50787 1 136 132 PHE . 50787 1 137 133 GLY . 50787 1 138 134 ARG . 50787 1 139 135 GLY . 50787 1 140 136 GLU . 50787 1 141 137 MET . 50787 1 142 138 GLN . 50787 1 143 139 PRO . 50787 1 144 140 SER . 50787 1 145 141 PHE . 50787 1 146 142 GLU . 50787 1 147 143 ASP . 50787 1 148 144 ALA . 50787 1 149 145 ALA . 50787 1 150 146 PHE . 50787 1 151 147 GLN . 50787 1 152 148 LEU . 50787 1 153 149 LYS . 50787 1 154 150 VAL . 50787 1 155 151 GLY . 50787 1 156 152 GLU . 50787 1 157 153 VAL . 50787 1 158 154 SER . 50787 1 159 155 ASP . 50787 1 160 156 ILE . 50787 1 161 157 VAL . 50787 1 162 158 GLU . 50787 1 163 159 SER . 50787 1 164 160 GLY . 50787 1 165 161 SER . 50787 1 166 162 GLY . 50787 1 167 163 VAL . 50787 1 168 164 HIS . 50787 1 169 165 VAL . 50787 1 170 166 ILE . 50787 1 171 167 LYS . 50787 1 172 168 ARG . 50787 1 173 169 VAL . 50787 1 174 170 GLY . 50787 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 50787 1 . ALA 2 2 50787 1 . MET 3 3 50787 1 . ASP 4 4 50787 1 . MET 5 5 50787 1 . PRO 6 6 50787 1 . SER 7 7 50787 1 . ASP 8 8 50787 1 . VAL 9 9 50787 1 . ALA 10 10 50787 1 . SER 11 11 50787 1 . SER 12 12 50787 1 . THR 13 13 50787 1 . GLY 14 14 50787 1 . LEU 15 15 50787 1 . PRO 16 16 50787 1 . THR 17 17 50787 1 . PRO 18 18 50787 1 . TRP 19 19 50787 1 . THR 20 20 50787 1 . VAL 21 21 50787 1 . ARG 22 22 50787 1 . TYR 23 23 50787 1 . SER 24 24 50787 1 . LYS 25 25 50787 1 . SER 26 26 50787 1 . LYS 27 27 50787 1 . LYS 28 28 50787 1 . ARG 29 29 50787 1 . GLU 30 30 50787 1 . TYR 31 31 50787 1 . PHE 32 32 50787 1 . PHE 33 33 50787 1 . ASN 34 34 50787 1 . PRO 35 35 50787 1 . GLU 36 36 50787 1 . THR 37 37 50787 1 . LYS 38 38 50787 1 . HIS 39 39 50787 1 . SER 40 40 50787 1 . GLN 41 41 50787 1 . TRP 42 42 50787 1 . GLU 43 43 50787 1 . GLU 44 44 50787 1 . PRO 45 45 50787 1 . GLU 46 46 50787 1 . GLY 47 47 50787 1 . THR 48 48 50787 1 . ASN 49 49 50787 1 . LYS 50 50 50787 1 . ASP 51 51 50787 1 . GLN 52 52 50787 1 . LEU 53 53 50787 1 . HIS 54 54 50787 1 . LYS 55 55 50787 1 . HIS 56 56 50787 1 . LEU 57 57 50787 1 . ARG 58 58 50787 1 . ASP 59 59 50787 1 . HIS 60 60 50787 1 . PRO 61 61 50787 1 . VAL 62 62 50787 1 . ARG 63 63 50787 1 . VAL 64 64 50787 1 . ARG 65 65 50787 1 . CYS 66 66 50787 1 . LEU 67 67 50787 1 . HIS 68 68 50787 1 . ILE 69 69 50787 1 . LEU 70 70 50787 1 . ILE 71 71 50787 1 . LYS 72 72 50787 1 . HIS 73 73 50787 1 . LYS 74 74 50787 1 . ASP 75 75 50787 1 . SER 76 76 50787 1 . ARG 77 77 50787 1 . ARG 78 78 50787 1 . PRO 79 79 50787 1 . ALA 80 80 50787 1 . SER 81 81 50787 1 . HIS 82 82 50787 1 . ARG 83 83 50787 1 . SER 84 84 50787 1 . GLU 85 85 50787 1 . ASN 86 86 50787 1 . ILE 87 87 50787 1 . THR 88 88 50787 1 . ILE 89 89 50787 1 . SER 90 90 50787 1 . LYS 91 91 50787 1 . GLN 92 92 50787 1 . ASP 93 93 50787 1 . ALA 94 94 50787 1 . THR 95 95 50787 1 . ASP 96 96 50787 1 . GLU 97 97 50787 1 . LEU 98 98 50787 1 . LYS 99 99 50787 1 . THR 100 100 50787 1 . LEU 101 101 50787 1 . ILE 102 102 50787 1 . THR 103 103 50787 1 . ARG 104 104 50787 1 . LEU 105 105 50787 1 . ASP 106 106 50787 1 . ASP 107 107 50787 1 . ASP 108 108 50787 1 . SER 109 109 50787 1 . LYS 110 110 50787 1 . THR 111 111 50787 1 . ASN 112 112 50787 1 . SER 113 113 50787 1 . PHE 114 114 50787 1 . GLU 115 115 50787 1 . ALA 116 116 50787 1 . LEU 117 117 50787 1 . ALA 118 118 50787 1 . LYS 119 119 50787 1 . GLU 120 120 50787 1 . ARG 121 121 50787 1 . SER 122 122 50787 1 . ASP 123 123 50787 1 . SER 124 124 50787 1 . SER 125 125 50787 1 . SER 126 126 50787 1 . TYR 127 127 50787 1 . LYS 128 128 50787 1 . ARG 129 129 50787 1 . GLY 130 130 50787 1 . GLY 131 131 50787 1 . ASP 132 132 50787 1 . LEU 133 133 50787 1 . GLY 134 134 50787 1 . TRP 135 135 50787 1 . PHE 136 136 50787 1 . GLY 137 137 50787 1 . ARG 138 138 50787 1 . GLY 139 139 50787 1 . GLU 140 140 50787 1 . MET 141 141 50787 1 . GLN 142 142 50787 1 . PRO 143 143 50787 1 . SER 144 144 50787 1 . PHE 145 145 50787 1 . GLU 146 146 50787 1 . ASP 147 147 50787 1 . ALA 148 148 50787 1 . ALA 149 149 50787 1 . PHE 150 150 50787 1 . GLN 151 151 50787 1 . LEU 152 152 50787 1 . LYS 153 153 50787 1 . VAL 154 154 50787 1 . GLY 155 155 50787 1 . GLU 156 156 50787 1 . VAL 157 157 50787 1 . SER 158 158 50787 1 . ASP 159 159 50787 1 . ILE 160 160 50787 1 . VAL 161 161 50787 1 . GLU 162 162 50787 1 . SER 163 163 50787 1 . GLY 164 164 50787 1 . SER 165 165 50787 1 . GLY 166 166 50787 1 . VAL 167 167 50787 1 . HIS 168 168 50787 1 . VAL 169 169 50787 1 . ILE 170 170 50787 1 . LYS 171 171 50787 1 . ARG 172 172 50787 1 . VAL 173 173 50787 1 . GLY 174 174 50787 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 50787 _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 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 50787 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 50787 _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 . . pET28a . . . 50787 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50787 _Sample.ID 1 _Sample.Name 'Ess1 C120S' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Peptidyl-prolyl cis-trans isomerase Ess1 C120S' '[U-95% 13C; U-95% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 50787 1 2 'Na Phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50787 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 50787 1 4 TCEP 'natural abundance' . . . . . . 3 . . mM . . . . 50787 1 5 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 50787 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 50787 _Sample_condition_list.ID 1 _Sample_condition_list.Name assignment _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 . pH 50787 1 pressure 1 . atm 50787 1 temperature 298 . K 50787 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50787 _Software.ID 1 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50787 1 'peak picking' . 50787 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50787 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50787 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50787 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50787 3 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 50787 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD 800MHz' _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 50787 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50787 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50787 1 3 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50787 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50787 1 5 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50787 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 50787 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Ess1 C120S assignment' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.25144953 . . . . . 50787 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 50787 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50787 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 50787 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Ess1 Backbone assignments' _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 2 '3D HNCO' . . . 50787 1 3 '3D HNCACO' . . . 50787 1 4 '3D HNCACB' . . . 50787 1 5 '3D CBCACONH' . . . 50787 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 . . 50787 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 3 3 MET H H 1 8.520 0.001 . 1 . . . . . -1 MET H . 50787 1 2 . 1 . 1 3 3 MET C C 13 175.866 0.000 . 1 . . . . . -1 MET C . 50787 1 3 . 1 . 1 3 3 MET CA C 13 55.369 0.002 . 1 . . . . . -1 MET CA . 50787 1 4 . 1 . 1 3 3 MET CB C 13 32.467 0.041 . 1 . . . . . -1 MET CB . 50787 1 5 . 1 . 1 3 3 MET N N 15 117.939 0.026 . 1 . . . . . -1 MET N . 50787 1 6 . 1 . 1 4 4 ASP H H 1 8.043 0.001 . 1 . . . . . 0 ASP H . 50787 1 7 . 1 . 1 4 4 ASP C C 13 175.775 0.000 . 1 . . . . . 0 ASP C . 50787 1 8 . 1 . 1 4 4 ASP CA C 13 54.645 0.000 . 1 . . . . . 0 ASP CA . 50787 1 9 . 1 . 1 4 4 ASP CB C 13 41.178 0.070 . 1 . . . . . 0 ASP CB . 50787 1 10 . 1 . 1 4 4 ASP N N 15 120.870 0.036 . 1 . . . . . 0 ASP N . 50787 1 11 . 1 . 1 5 5 MET H H 1 8.243 0.001 . 1 . . . . . 1 MET H . 50787 1 12 . 1 . 1 5 5 MET C C 13 174.233 0.000 . 1 . . . . . 1 MET C . 50787 1 13 . 1 . 1 5 5 MET CA C 13 53.337 0.000 . 1 . . . . . 1 MET CA . 50787 1 14 . 1 . 1 5 5 MET CB C 13 32.537 0.000 . 1 . . . . . 1 MET CB . 50787 1 15 . 1 . 1 5 5 MET N N 15 121.444 0.023 . 1 . . . . . 1 MET N . 50787 1 16 . 1 . 1 7 7 SER H H 1 8.431 0.001 . 1 . . . . . 3 SER H . 50787 1 17 . 1 . 1 7 7 SER C C 13 174.483 0.000 . 1 . . . . . 3 SER C . 50787 1 18 . 1 . 1 7 7 SER CA C 13 58.562 0.022 . 1 . . . . . 3 SER CA . 50787 1 19 . 1 . 1 7 7 SER CB C 13 63.954 0.035 . 1 . . . . . 3 SER CB . 50787 1 20 . 1 . 1 7 7 SER N N 15 115.827 0.017 . 1 . . . . . 3 SER N . 50787 1 21 . 1 . 1 8 8 ASP H H 1 8.392 0.001 . 1 . . . . . 4 ASP H . 50787 1 22 . 1 . 1 8 8 ASP C C 13 176.443 0.015 . 1 . . . . . 4 ASP C . 50787 1 23 . 1 . 1 8 8 ASP CA C 13 54.359 0.004 . 1 . . . . . 4 ASP CA . 50787 1 24 . 1 . 1 8 8 ASP CB C 13 41.129 0.008 . 1 . . . . . 4 ASP CB . 50787 1 25 . 1 . 1 8 8 ASP N N 15 122.349 0.020 . 1 . . . . . 4 ASP N . 50787 1 26 . 1 . 1 9 9 VAL H H 1 8.023 0.001 . 1 . . . . . 5 VAL H . 50787 1 27 . 1 . 1 9 9 VAL C C 13 176.415 0.002 . 1 . . . . . 5 VAL C . 50787 1 28 . 1 . 1 9 9 VAL CA C 13 62.706 0.013 . 1 . . . . . 5 VAL CA . 50787 1 29 . 1 . 1 9 9 VAL CB C 13 32.556 0.006 . 1 . . . . . 5 VAL CB . 50787 1 30 . 1 . 1 9 9 VAL N N 15 119.924 0.029 . 1 . . . . . 5 VAL N . 50787 1 31 . 1 . 1 10 10 ALA H H 1 8.339 0.001 . 1 . . . . . 6 ALA H . 50787 1 32 . 1 . 1 10 10 ALA C C 13 178.081 0.003 . 1 . . . . . 6 ALA C . 50787 1 33 . 1 . 1 10 10 ALA CA C 13 52.911 0.087 . 1 . . . . . 6 ALA CA . 50787 1 34 . 1 . 1 10 10 ALA CB C 13 19.150 0.059 . 1 . . . . . 6 ALA CB . 50787 1 35 . 1 . 1 10 10 ALA N N 15 126.795 0.044 . 1 . . . . . 6 ALA N . 50787 1 36 . 1 . 1 11 11 SER H H 1 8.171 0.001 . 1 . . . . . 7 SER H . 50787 1 37 . 1 . 1 11 11 SER C C 13 175.136 0.017 . 1 . . . . . 7 SER C . 50787 1 38 . 1 . 1 11 11 SER CA C 13 58.486 0.005 . 1 . . . . . 7 SER CA . 50787 1 39 . 1 . 1 11 11 SER N N 15 114.623 0.030 . 1 . . . . . 7 SER N . 50787 1 40 . 1 . 1 12 12 SER H H 1 8.362 0.002 . 1 . . . . . 8 SER H . 50787 1 41 . 1 . 1 12 12 SER CA C 13 58.794 0.058 . 1 . . . . . 8 SER CA . 50787 1 42 . 1 . 1 12 12 SER CB C 13 63.712 0.082 . 1 . . . . . 8 SER CB . 50787 1 43 . 1 . 1 12 12 SER N N 15 118.035 0.030 . 1 . . . . . 8 SER N . 50787 1 44 . 1 . 1 13 13 THR H H 1 7.984 0.001 . 1 . . . . . 9 THR H . 50787 1 45 . 1 . 1 13 13 THR C C 13 173.472 0.003 . 1 . . . . . 9 THR C . 50787 1 46 . 1 . 1 13 13 THR CA C 13 62.393 0.084 . 1 . . . . . 9 THR CA . 50787 1 47 . 1 . 1 13 13 THR CB C 13 71.129 0.026 . 1 . . . . . 9 THR CB . 50787 1 48 . 1 . 1 13 13 THR N N 15 111.788 0.033 . 1 . . . . . 9 THR N . 50787 1 49 . 1 . 1 14 14 GLY H H 1 7.717 0.002 . 1 . . . . . 10 GLY H . 50787 1 50 . 1 . 1 14 14 GLY C C 13 174.312 0.000 . 1 . . . . . 10 GLY C . 50787 1 51 . 1 . 1 14 14 GLY CA C 13 45.439 0.017 . 1 . . . . . 10 GLY CA . 50787 1 52 . 1 . 1 14 14 GLY N N 15 103.669 0.024 . 1 . . . . . 10 GLY N . 50787 1 53 . 1 . 1 15 15 LEU H H 1 7.763 0.002 . 1 . . . . . 11 LEU H . 50787 1 54 . 1 . 1 15 15 LEU C C 13 174.799 0.000 . 1 . . . . . 11 LEU C . 50787 1 55 . 1 . 1 15 15 LEU CA C 13 52.081 0.000 . 1 . . . . . 11 LEU CA . 50787 1 56 . 1 . 1 15 15 LEU N N 15 120.712 0.027 . 1 . . . . . 11 LEU N . 50787 1 57 . 1 . 1 17 17 THR H H 1 8.632 0.001 . 1 . . . . . 13 THR H . 50787 1 58 . 1 . 1 17 17 THR C C 13 173.528 0.000 . 1 . . . . . 13 THR C . 50787 1 59 . 1 . 1 17 17 THR CA C 13 60.784 0.000 . 1 . . . . . 13 THR CA . 50787 1 60 . 1 . 1 17 17 THR CB C 13 69.375 0.000 . 1 . . . . . 13 THR CB . 50787 1 61 . 1 . 1 17 17 THR N N 15 120.032 0.030 . 1 . . . . . 13 THR N . 50787 1 62 . 1 . 1 18 18 PRO C C 13 174.998 0.000 . 1 . . . . . 14 PRO C . 50787 1 63 . 1 . 1 18 18 PRO CA C 13 64.329 0.000 . 1 . . . . . 14 PRO CA . 50787 1 64 . 1 . 1 18 18 PRO CB C 13 31.887 0.000 . 1 . . . . . 14 PRO CB . 50787 1 65 . 1 . 1 19 19 TRP H H 1 8.862 0.005 . 1 . . . . . 15 TRP H . 50787 1 66 . 1 . 1 19 19 TRP C C 13 175.745 0.003 . 1 . . . . . 15 TRP C . 50787 1 67 . 1 . 1 19 19 TRP CA C 13 59.992 0.011 . 1 . . . . . 15 TRP CA . 50787 1 68 . 1 . 1 19 19 TRP CB C 13 30.200 0.031 . 1 . . . . . 15 TRP CB . 50787 1 69 . 1 . 1 19 19 TRP N N 15 123.339 0.037 . 1 . . . . . 15 TRP N . 50787 1 70 . 1 . 1 20 20 THR H H 1 9.008 0.002 . 1 . . . . . 16 THR H . 50787 1 71 . 1 . 1 20 20 THR C C 13 172.558 0.006 . 1 . . . . . 16 THR C . 50787 1 72 . 1 . 1 20 20 THR CA C 13 59.756 0.009 . 1 . . . . . 16 THR CA . 50787 1 73 . 1 . 1 20 20 THR CB C 13 72.805 0.045 . 1 . . . . . 16 THR CB . 50787 1 74 . 1 . 1 20 20 THR N N 15 111.920 0.019 . 1 . . . . . 16 THR N . 50787 1 75 . 1 . 1 21 21 VAL H H 1 8.455 0.002 . 1 . . . . . 17 VAL H . 50787 1 76 . 1 . 1 21 21 VAL C C 13 174.119 0.003 . 1 . . . . . 17 VAL C . 50787 1 77 . 1 . 1 21 21 VAL CA C 13 60.024 0.041 . 1 . . . . . 17 VAL CA . 50787 1 78 . 1 . 1 21 21 VAL CB C 13 34.017 0.028 . 1 . . . . . 17 VAL CB . 50787 1 79 . 1 . 1 21 21 VAL N N 15 120.782 0.029 . 1 . . . . . 17 VAL N . 50787 1 80 . 1 . 1 22 22 ARG H H 1 8.542 0.003 . 1 . . . . . 18 ARG H . 50787 1 81 . 1 . 1 22 22 ARG C C 13 172.961 0.002 . 1 . . . . . 18 ARG C . 50787 1 82 . 1 . 1 22 22 ARG CA C 13 53.645 0.044 . 1 . . . . . 18 ARG CA . 50787 1 83 . 1 . 1 22 22 ARG CB C 13 34.764 0.022 . 1 . . . . . 18 ARG CB . 50787 1 84 . 1 . 1 22 22 ARG N N 15 126.633 0.027 . 1 . . . . . 18 ARG N . 50787 1 85 . 1 . 1 23 23 TYR H H 1 8.538 0.003 . 1 . . . . . 19 TYR H . 50787 1 86 . 1 . 1 23 23 TYR C C 13 175.017 0.001 . 1 . . . . . 19 TYR C . 50787 1 87 . 1 . 1 23 23 TYR CA C 13 56.934 0.010 . 1 . . . . . 19 TYR CA . 50787 1 88 . 1 . 1 23 23 TYR CB C 13 41.140 0.008 . 1 . . . . . 19 TYR CB . 50787 1 89 . 1 . 1 23 23 TYR N N 15 118.544 0.052 . 1 . . . . . 19 TYR N . 50787 1 90 . 1 . 1 24 24 SER H H 1 8.084 0.002 . 1 . . . . . 20 SER H . 50787 1 91 . 1 . 1 24 24 SER CA C 13 55.441 0.027 . 1 . . . . . 20 SER CA . 50787 1 92 . 1 . 1 24 24 SER CB C 13 63.116 0.020 . 1 . . . . . 20 SER CB . 50787 1 93 . 1 . 1 24 24 SER N N 15 122.877 0.023 . 1 . . . . . 20 SER N . 50787 1 94 . 1 . 1 25 25 LYS H H 1 8.852 0.002 . 1 . . . . . 21 LYS H . 50787 1 95 . 1 . 1 25 25 LYS C C 13 178.349 0.005 . 1 . . . . . 21 LYS C . 50787 1 96 . 1 . 1 25 25 LYS CA C 13 58.856 0.042 . 1 . . . . . 21 LYS CA . 50787 1 97 . 1 . 1 25 25 LYS CB C 13 32.374 0.037 . 1 . . . . . 21 LYS CB . 50787 1 98 . 1 . 1 25 25 LYS N N 15 129.225 0.043 . 1 . . . . . 21 LYS N . 50787 1 99 . 1 . 1 26 26 SER H H 1 8.270 0.004 . 1 . . . . . 22 SER H . 50787 1 100 . 1 . 1 26 26 SER CA C 13 60.499 0.022 . 1 . . . . . 22 SER CA . 50787 1 101 . 1 . 1 26 26 SER CB C 13 62.745 0.025 . 1 . . . . . 22 SER CB . 50787 1 102 . 1 . 1 26 26 SER N N 15 112.887 0.041 . 1 . . . . . 22 SER N . 50787 1 103 . 1 . 1 27 27 LYS H H 1 7.597 0.003 . 1 . . . . . 23 LYS H . 50787 1 104 . 1 . 1 27 27 LYS C C 13 175.531 0.001 . 1 . . . . . 23 LYS C . 50787 1 105 . 1 . 1 27 27 LYS CA C 13 54.891 0.028 . 1 . . . . . 23 LYS CA . 50787 1 106 . 1 . 1 27 27 LYS CB C 13 32.241 0.022 . 1 . . . . . 23 LYS CB . 50787 1 107 . 1 . 1 27 27 LYS N N 15 118.599 0.031 . 1 . . . . . 23 LYS N . 50787 1 108 . 1 . 1 28 28 LYS H H 1 7.893 0.004 . 1 . . . . . 24 LYS H . 50787 1 109 . 1 . 1 28 28 LYS C C 13 175.589 0.007 . 1 . . . . . 24 LYS C . 50787 1 110 . 1 . 1 28 28 LYS CA C 13 56.550 0.058 . 1 . . . . . 24 LYS CA . 50787 1 111 . 1 . 1 28 28 LYS CB C 13 28.723 0.007 . 1 . . . . . 24 LYS CB . 50787 1 112 . 1 . 1 28 28 LYS N N 15 117.399 0.016 . 1 . . . . . 24 LYS N . 50787 1 113 . 1 . 1 29 29 ARG H H 1 7.065 0.001 . 1 . . . . . 25 ARG H . 50787 1 114 . 1 . 1 29 29 ARG C C 13 174.200 0.003 . 1 . . . . . 25 ARG C . 50787 1 115 . 1 . 1 29 29 ARG CA C 13 54.915 0.030 . 1 . . . . . 25 ARG CA . 50787 1 116 . 1 . 1 29 29 ARG CB C 13 34.744 0.015 . 1 . . . . . 25 ARG CB . 50787 1 117 . 1 . 1 29 29 ARG N N 15 113.275 0.034 . 1 . . . . . 25 ARG N . 50787 1 118 . 1 . 1 30 30 GLU H H 1 9.352 0.001 . 1 . . . . . 26 GLU H . 50787 1 119 . 1 . 1 30 30 GLU C C 13 175.041 0.014 . 1 . . . . . 26 GLU C . 50787 1 120 . 1 . 1 30 30 GLU CA C 13 57.171 0.013 . 1 . . . . . 26 GLU CA . 50787 1 121 . 1 . 1 30 30 GLU CB C 13 29.552 0.054 . 1 . . . . . 26 GLU CB . 50787 1 122 . 1 . 1 30 30 GLU N N 15 122.567 0.034 . 1 . . . . . 26 GLU N . 50787 1 123 . 1 . 1 31 31 TYR H H 1 8.619 0.002 . 1 . . . . . 27 TYR H . 50787 1 124 . 1 . 1 31 31 TYR C C 13 170.691 0.012 . 1 . . . . . 27 TYR C . 50787 1 125 . 1 . 1 31 31 TYR CA C 13 55.395 0.013 . 1 . . . . . 27 TYR CA . 50787 1 126 . 1 . 1 31 31 TYR CB C 13 39.300 0.026 . 1 . . . . . 27 TYR CB . 50787 1 127 . 1 . 1 31 31 TYR N N 15 116.604 0.056 . 1 . . . . . 27 TYR N . 50787 1 128 . 1 . 1 32 32 PHE H H 1 8.710 0.002 . 1 . . . . . 28 PHE H . 50787 1 129 . 1 . 1 32 32 PHE C C 13 174.567 0.004 . 1 . . . . . 28 PHE C . 50787 1 130 . 1 . 1 32 32 PHE CA C 13 57.011 0.039 . 1 . . . . . 28 PHE CA . 50787 1 131 . 1 . 1 32 32 PHE CB C 13 41.056 0.023 . 1 . . . . . 28 PHE CB . 50787 1 132 . 1 . 1 32 32 PHE N N 15 117.818 0.041 . 1 . . . . . 28 PHE N . 50787 1 133 . 1 . 1 33 33 PHE H H 1 9.241 0.003 . 1 . . . . . 29 PHE H . 50787 1 134 . 1 . 1 33 33 PHE C C 13 173.111 0.007 . 1 . . . . . 29 PHE C . 50787 1 135 . 1 . 1 33 33 PHE CA C 13 55.679 0.015 . 1 . . . . . 29 PHE CA . 50787 1 136 . 1 . 1 33 33 PHE CB C 13 43.803 0.049 . 1 . . . . . 29 PHE CB . 50787 1 137 . 1 . 1 33 33 PHE N N 15 124.097 0.031 . 1 . . . . . 29 PHE N . 50787 1 138 . 1 . 1 34 34 ASN H H 1 8.111 0.005 . 1 . . . . . 30 ASN H . 50787 1 139 . 1 . 1 34 34 ASN C C 13 172.818 0.000 . 1 . . . . . 30 ASN C . 50787 1 140 . 1 . 1 34 34 ASN CA C 13 48.273 0.000 . 1 . . . . . 30 ASN CA . 50787 1 141 . 1 . 1 34 34 ASN CB C 13 37.605 0.000 . 1 . . . . . 30 ASN CB . 50787 1 142 . 1 . 1 34 34 ASN N N 15 129.994 0.036 . 1 . . . . . 30 ASN N . 50787 1 143 . 1 . 1 35 35 PRO C C 13 177.264 0.016 . 1 . . . . . 31 PRO C . 50787 1 144 . 1 . 1 35 35 PRO CA C 13 63.608 0.000 . 1 . . . . . 31 PRO CA . 50787 1 145 . 1 . 1 35 35 PRO CB C 13 32.239 0.027 . 1 . . . . . 31 PRO CB . 50787 1 146 . 1 . 1 36 36 GLU H H 1 7.874 0.007 . 1 . . . . . 32 GLU H . 50787 1 147 . 1 . 1 36 36 GLU C C 13 177.939 0.007 . 1 . . . . . 32 GLU C . 50787 1 148 . 1 . 1 36 36 GLU CA C 13 58.231 0.016 . 1 . . . . . 32 GLU CA . 50787 1 149 . 1 . 1 36 36 GLU CB C 13 29.417 0.023 . 1 . . . . . 32 GLU CB . 50787 1 150 . 1 . 1 36 36 GLU N N 15 117.393 0.023 . 1 . . . . . 32 GLU N . 50787 1 151 . 1 . 1 37 37 THR H H 1 6.948 0.002 . 1 . . . . . 33 THR H . 50787 1 152 . 1 . 1 37 37 THR C C 13 175.476 0.001 . 1 . . . . . 33 THR C . 50787 1 153 . 1 . 1 37 37 THR CA C 13 61.041 0.015 . 1 . . . . . 33 THR CA . 50787 1 154 . 1 . 1 37 37 THR CB C 13 69.433 0.033 . 1 . . . . . 33 THR CB . 50787 1 155 . 1 . 1 37 37 THR N N 15 107.285 0.032 . 1 . . . . . 33 THR N . 50787 1 156 . 1 . 1 38 38 LYS H H 1 8.014 0.004 . 1 . . . . . 34 LYS H . 50787 1 157 . 1 . 1 38 38 LYS C C 13 174.879 0.009 . 1 . . . . . 34 LYS C . 50787 1 158 . 1 . 1 38 38 LYS CA C 13 57.689 0.036 . 1 . . . . . 34 LYS CA . 50787 1 159 . 1 . 1 38 38 LYS CB C 13 28.500 0.022 . 1 . . . . . 34 LYS CB . 50787 1 160 . 1 . 1 38 38 LYS N N 15 117.026 0.020 . 1 . . . . . 34 LYS N . 50787 1 161 . 1 . 1 39 39 HIS H H 1 7.230 0.002 . 1 . . . . . 35 HIS H . 50787 1 162 . 1 . 1 39 39 HIS C C 13 173.533 0.006 . 1 . . . . . 35 HIS C . 50787 1 163 . 1 . 1 39 39 HIS CA C 13 56.088 0.034 . 1 . . . . . 35 HIS CA . 50787 1 164 . 1 . 1 39 39 HIS CB C 13 32.557 0.014 . 1 . . . . . 35 HIS CB . 50787 1 165 . 1 . 1 39 39 HIS N N 15 119.260 0.036 . 1 . . . . . 35 HIS N . 50787 1 166 . 1 . 1 40 40 SER H H 1 8.011 0.011 . 1 . . . . . 36 SER H . 50787 1 167 . 1 . 1 40 40 SER C C 13 172.974 0.013 . 1 . . . . . 36 SER C . 50787 1 168 . 1 . 1 40 40 SER CA C 13 56.764 0.043 . 1 . . . . . 36 SER CA . 50787 1 169 . 1 . 1 40 40 SER CB C 13 66.148 0.061 . 1 . . . . . 36 SER CB . 50787 1 170 . 1 . 1 40 40 SER N N 15 118.524 0.080 . 1 . . . . . 36 SER N . 50787 1 171 . 1 . 1 41 41 GLN H H 1 9.285 0.001 . 1 . . . . . 37 GLN H . 50787 1 172 . 1 . 1 41 41 GLN C C 13 174.483 0.002 . 1 . . . . . 37 GLN C . 50787 1 173 . 1 . 1 41 41 GLN CA C 13 54.623 0.022 . 1 . . . . . 37 GLN CA . 50787 1 174 . 1 . 1 41 41 GLN CB C 13 32.500 0.044 . 1 . . . . . 37 GLN CB . 50787 1 175 . 1 . 1 41 41 GLN N N 15 116.298 0.010 . 1 . . . . . 37 GLN N . 50787 1 176 . 1 . 1 42 42 TRP H H 1 8.509 0.002 . 1 . . . . . 38 TRP H . 50787 1 177 . 1 . 1 42 42 TRP C C 13 176.737 0.017 . 1 . . . . . 38 TRP C . 50787 1 178 . 1 . 1 42 42 TRP CA C 13 58.099 0.034 . 1 . . . . . 38 TRP CA . 50787 1 179 . 1 . 1 42 42 TRP CB C 13 30.419 0.001 . 1 . . . . . 38 TRP CB . 50787 1 180 . 1 . 1 42 42 TRP N N 15 120.198 0.041 . 1 . . . . . 38 TRP N . 50787 1 181 . 1 . 1 43 43 GLU H H 1 8.081 0.002 . 1 . . . . . 39 GLU H . 50787 1 182 . 1 . 1 43 43 GLU C C 13 175.464 0.000 . 1 . . . . . 39 GLU C . 50787 1 183 . 1 . 1 43 43 GLU CA C 13 55.933 0.010 . 1 . . . . . 39 GLU CA . 50787 1 184 . 1 . 1 43 43 GLU CB C 13 30.436 0.018 . 1 . . . . . 39 GLU CB . 50787 1 185 . 1 . 1 43 43 GLU N N 15 117.686 0.015 . 1 . . . . . 39 GLU N . 50787 1 186 . 1 . 1 44 44 GLU H H 1 9.125 0.001 . 1 . . . . . 40 GLU H . 50787 1 187 . 1 . 1 44 44 GLU C C 13 174.628 0.000 . 1 . . . . . 40 GLU C . 50787 1 188 . 1 . 1 44 44 GLU CA C 13 55.141 0.000 . 1 . . . . . 40 GLU CA . 50787 1 189 . 1 . 1 44 44 GLU CB C 13 26.719 0.000 . 1 . . . . . 40 GLU CB . 50787 1 190 . 1 . 1 44 44 GLU N N 15 123.202 0.022 . 1 . . . . . 40 GLU N . 50787 1 191 . 1 . 1 45 45 PRO C C 13 176.975 0.003 . 1 . . . . . 41 PRO C . 50787 1 192 . 1 . 1 45 45 PRO CA C 13 61.241 0.015 . 1 . . . . . 41 PRO CA . 50787 1 193 . 1 . 1 45 45 PRO CB C 13 30.978 0.001 . 1 . . . . . 41 PRO CB . 50787 1 194 . 1 . 1 46 46 GLU H H 1 8.597 0.002 . 1 . . . . . 42 GLU H . 50787 1 195 . 1 . 1 46 46 GLU C C 13 176.557 0.000 . 1 . . . . . 42 GLU C . 50787 1 196 . 1 . 1 46 46 GLU CA C 13 58.169 0.014 . 1 . . . . . 42 GLU CA . 50787 1 197 . 1 . 1 46 46 GLU CB C 13 29.216 0.003 . 1 . . . . . 42 GLU CB . 50787 1 198 . 1 . 1 46 46 GLU N N 15 125.350 0.042 . 1 . . . . . 42 GLU N . 50787 1 199 . 1 . 1 47 47 GLY H H 1 8.773 0.002 . 1 . . . . . 43 GLY H . 50787 1 200 . 1 . 1 47 47 GLY C C 13 175.017 0.007 . 1 . . . . . 43 GLY C . 50787 1 201 . 1 . 1 47 47 GLY CA C 13 44.536 0.052 . 1 . . . . . 43 GLY CA . 50787 1 202 . 1 . 1 47 47 GLY N N 15 112.166 0.045 . 1 . . . . . 43 GLY N . 50787 1 203 . 1 . 1 48 48 THR H H 1 7.449 0.001 . 1 . . . . . 44 THR H . 50787 1 204 . 1 . 1 48 48 THR C C 13 173.924 0.001 . 1 . . . . . 44 THR C . 50787 1 205 . 1 . 1 48 48 THR CA C 13 65.063 0.029 . 1 . . . . . 44 THR CA . 50787 1 206 . 1 . 1 48 48 THR CB C 13 69.454 0.035 . 1 . . . . . 44 THR CB . 50787 1 207 . 1 . 1 48 48 THR N N 15 118.680 0.025 . 1 . . . . . 44 THR N . 50787 1 208 . 1 . 1 49 49 ASN H H 1 9.053 0.001 . 1 . . . . . 45 ASN H . 50787 1 209 . 1 . 1 49 49 ASN C C 13 174.531 0.004 . 1 . . . . . 45 ASN C . 50787 1 210 . 1 . 1 49 49 ASN CA C 13 52.135 0.031 . 1 . . . . . 45 ASN CA . 50787 1 211 . 1 . 1 49 49 ASN CB C 13 37.567 0.017 . 1 . . . . . 45 ASN CB . 50787 1 212 . 1 . 1 49 49 ASN N N 15 126.543 0.025 . 1 . . . . . 45 ASN N . 50787 1 213 . 1 . 1 50 50 LYS H H 1 8.591 0.002 . 1 . . . . . 46 LYS H . 50787 1 214 . 1 . 1 50 50 LYS C C 13 177.626 0.003 . 1 . . . . . 46 LYS C . 50787 1 215 . 1 . 1 50 50 LYS CA C 13 60.256 0.036 . 1 . . . . . 46 LYS CA . 50787 1 216 . 1 . 1 50 50 LYS CB C 13 32.392 0.067 . 1 . . . . . 46 LYS CB . 50787 1 217 . 1 . 1 50 50 LYS N N 15 126.408 0.029 . 1 . . . . . 46 LYS N . 50787 1 218 . 1 . 1 51 51 ASP H H 1 8.132 0.004 . 1 . . . . . 47 ASP H . 50787 1 219 . 1 . 1 51 51 ASP C C 13 175.752 0.000 . 1 . . . . . 47 ASP C . 50787 1 220 . 1 . 1 51 51 ASP CA C 13 57.679 0.027 . 1 . . . . . 47 ASP CA . 50787 1 221 . 1 . 1 51 51 ASP CB C 13 40.626 0.020 . 1 . . . . . 47 ASP CB . 50787 1 222 . 1 . 1 51 51 ASP N N 15 118.670 0.031 . 1 . . . . . 47 ASP N . 50787 1 223 . 1 . 1 52 52 GLN H H 1 7.606 0.001 . 1 . . . . . 48 GLN H . 50787 1 224 . 1 . 1 52 52 GLN C C 13 177.831 0.005 . 1 . . . . . 48 GLN C . 50787 1 225 . 1 . 1 52 52 GLN CA C 13 58.117 0.078 . 1 . . . . . 48 GLN CA . 50787 1 226 . 1 . 1 52 52 GLN CB C 13 27.995 0.015 . 1 . . . . . 48 GLN CB . 50787 1 227 . 1 . 1 52 52 GLN N N 15 120.254 0.033 . 1 . . . . . 48 GLN N . 50787 1 228 . 1 . 1 53 53 LEU H H 1 8.351 0.005 . 1 . . . . . 49 LEU H . 50787 1 229 . 1 . 1 53 53 LEU C C 13 178.763 0.028 . 1 . . . . . 49 LEU C . 50787 1 230 . 1 . 1 53 53 LEU CA C 13 54.422 0.000 . 1 . . . . . 49 LEU CA . 50787 1 231 . 1 . 1 53 53 LEU CB C 13 41.332 0.000 . 1 . . . . . 49 LEU CB . 50787 1 232 . 1 . 1 53 53 LEU N N 15 122.880 0.057 . 1 . . . . . 49 LEU N . 50787 1 233 . 1 . 1 54 54 HIS H H 1 8.424 0.002 . 1 . . . . . 50 HIS H . 50787 1 234 . 1 . 1 54 54 HIS C C 13 178.441 0.002 . 1 . . . . . 50 HIS C . 50787 1 235 . 1 . 1 54 54 HIS CA C 13 58.870 0.082 . 1 . . . . . 50 HIS CA . 50787 1 236 . 1 . 1 54 54 HIS CB C 13 29.064 0.048 . 1 . . . . . 50 HIS CB . 50787 1 237 . 1 . 1 54 54 HIS N N 15 116.671 0.033 . 1 . . . . . 50 HIS N . 50787 1 238 . 1 . 1 55 55 LYS H H 1 7.732 0.002 . 1 . . . . . 51 LYS H . 50787 1 239 . 1 . 1 55 55 LYS C C 13 177.879 0.001 . 1 . . . . . 51 LYS C . 50787 1 240 . 1 . 1 55 55 LYS CA C 13 60.061 0.035 . 1 . . . . . 51 LYS CA . 50787 1 241 . 1 . 1 55 55 LYS CB C 13 32.528 0.023 . 1 . . . . . 51 LYS CB . 50787 1 242 . 1 . 1 55 55 LYS N N 15 120.668 0.028 . 1 . . . . . 51 LYS N . 50787 1 243 . 1 . 1 56 56 HIS H H 1 8.825 0.002 . 1 . . . . . 52 HIS H . 50787 1 244 . 1 . 1 56 56 HIS C C 13 177.451 0.003 . 1 . . . . . 52 HIS C . 50787 1 245 . 1 . 1 56 56 HIS CA C 13 61.059 0.023 . 1 . . . . . 52 HIS CA . 50787 1 246 . 1 . 1 56 56 HIS CB C 13 29.801 0.084 . 1 . . . . . 52 HIS CB . 50787 1 247 . 1 . 1 56 56 HIS N N 15 120.671 0.025 . 1 . . . . . 52 HIS N . 50787 1 248 . 1 . 1 57 57 LEU H H 1 8.612 0.002 . 1 . . . . . 53 LEU H . 50787 1 249 . 1 . 1 57 57 LEU C C 13 178.975 0.009 . 1 . . . . . 53 LEU C . 50787 1 250 . 1 . 1 57 57 LEU CA C 13 56.657 0.011 . 1 . . . . . 53 LEU CA . 50787 1 251 . 1 . 1 57 57 LEU CB C 13 41.652 0.007 . 1 . . . . . 53 LEU CB . 50787 1 252 . 1 . 1 57 57 LEU N N 15 116.198 0.067 . 1 . . . . . 53 LEU N . 50787 1 253 . 1 . 1 58 58 ARG H H 1 7.618 0.002 . 1 . . . . . 54 ARG H . 50787 1 254 . 1 . 1 58 58 ARG C C 13 178.364 0.004 . 1 . . . . . 54 ARG C . 50787 1 255 . 1 . 1 58 58 ARG CA C 13 58.840 0.038 . 1 . . . . . 54 ARG CA . 50787 1 256 . 1 . 1 58 58 ARG CB C 13 30.198 0.024 . 1 . . . . . 54 ARG CB . 50787 1 257 . 1 . 1 58 58 ARG N N 15 118.973 0.013 . 1 . . . . . 54 ARG N . 50787 1 258 . 1 . 1 59 59 ASP H H 1 7.754 0.006 . 1 . . . . . 55 ASP H . 50787 1 259 . 1 . 1 59 59 ASP C C 13 175.949 0.008 . 1 . . . . . 55 ASP C . 50787 1 260 . 1 . 1 59 59 ASP CA C 13 55.722 0.074 . 1 . . . . . 55 ASP CA . 50787 1 261 . 1 . 1 59 59 ASP CB C 13 41.241 0.072 . 1 . . . . . 55 ASP CB . 50787 1 262 . 1 . 1 59 59 ASP N N 15 118.065 0.048 . 1 . . . . . 55 ASP N . 50787 1 263 . 1 . 1 60 60 HIS H H 1 8.372 0.001 . 1 . . . . . 56 HIS H . 50787 1 264 . 1 . 1 60 60 HIS C C 13 182.311 0.000 . 1 . . . . . 56 HIS C . 50787 1 265 . 1 . 1 60 60 HIS CA C 13 52.612 0.000 . 1 . . . . . 56 HIS CA . 50787 1 266 . 1 . 1 60 60 HIS CB C 13 27.904 0.000 . 1 . . . . . 56 HIS CB . 50787 1 267 . 1 . 1 60 60 HIS N N 15 118.540 0.041 . 1 . . . . . 56 HIS N . 50787 1 268 . 1 . 1 61 61 PRO C C 13 178.444 0.001 . 1 . . . . . 57 PRO C . 50787 1 269 . 1 . 1 61 61 PRO CA C 13 63.718 0.008 . 1 . . . . . 57 PRO CA . 50787 1 270 . 1 . 1 61 61 PRO CB C 13 32.642 0.013 . 1 . . . . . 57 PRO CB . 50787 1 271 . 1 . 1 62 62 VAL H H 1 9.073 0.002 . 1 . . . . . 58 VAL H . 50787 1 272 . 1 . 1 62 62 VAL C C 13 174.460 0.008 . 1 . . . . . 58 VAL C . 50787 1 273 . 1 . 1 62 62 VAL CA C 13 61.163 0.053 . 1 . . . . . 58 VAL CA . 50787 1 274 . 1 . 1 62 62 VAL CB C 13 32.512 0.023 . 1 . . . . . 58 VAL CB . 50787 1 275 . 1 . 1 62 62 VAL N N 15 113.153 0.034 . 1 . . . . . 58 VAL N . 50787 1 276 . 1 . 1 63 63 ARG H H 1 7.769 0.001 . 1 . . . . . 59 ARG H . 50787 1 277 . 1 . 1 63 63 ARG C C 13 173.354 0.003 . 1 . . . . . 59 ARG C . 50787 1 278 . 1 . 1 63 63 ARG CA C 13 53.942 0.057 . 1 . . . . . 59 ARG CA . 50787 1 279 . 1 . 1 63 63 ARG CB C 13 32.566 0.029 . 1 . . . . . 59 ARG CB . 50787 1 280 . 1 . 1 63 63 ARG N N 15 116.833 0.015 . 1 . . . . . 59 ARG N . 50787 1 281 . 1 . 1 64 64 VAL H H 1 8.303 0.002 . 1 . . . . . 60 VAL H . 50787 1 282 . 1 . 1 64 64 VAL C C 13 172.037 0.009 . 1 . . . . . 60 VAL C . 50787 1 283 . 1 . 1 64 64 VAL CA C 13 59.274 0.081 . 1 . . . . . 60 VAL CA . 50787 1 284 . 1 . 1 64 64 VAL CB C 13 35.808 0.023 . 1 . . . . . 60 VAL CB . 50787 1 285 . 1 . 1 64 64 VAL N N 15 112.398 0.038 . 1 . . . . . 60 VAL N . 50787 1 286 . 1 . 1 65 65 ARG H H 1 7.955 0.005 . 1 . . . . . 61 ARG H . 50787 1 287 . 1 . 1 65 65 ARG C C 13 176.693 0.002 . 1 . . . . . 61 ARG C . 50787 1 288 . 1 . 1 65 65 ARG CA C 13 54.385 0.010 . 1 . . . . . 61 ARG CA . 50787 1 289 . 1 . 1 65 65 ARG CB C 13 30.258 0.011 . 1 . . . . . 61 ARG CB . 50787 1 290 . 1 . 1 65 65 ARG N N 15 121.671 0.042 . 1 . . . . . 61 ARG N . 50787 1 291 . 1 . 1 66 66 CYS H H 1 6.764 0.002 . 1 . . . . . 62 CYS H . 50787 1 292 . 1 . 1 66 66 CYS C C 13 171.197 0.011 . 1 . . . . . 62 CYS C . 50787 1 293 . 1 . 1 66 66 CYS CA C 13 56.432 0.030 . 1 . . . . . 62 CYS CA . 50787 1 294 . 1 . 1 66 66 CYS CB C 13 33.470 0.018 . 1 . . . . . 62 CYS CB . 50787 1 295 . 1 . 1 66 66 CYS N N 15 118.393 0.020 . 1 . . . . . 62 CYS N . 50787 1 296 . 1 . 1 67 67 LEU H H 1 9.191 0.003 . 1 . . . . . 63 LEU H . 50787 1 297 . 1 . 1 67 67 LEU C C 13 177.782 0.007 . 1 . . . . . 63 LEU C . 50787 1 298 . 1 . 1 67 67 LEU CA C 13 52.402 0.023 . 1 . . . . . 63 LEU CA . 50787 1 299 . 1 . 1 67 67 LEU CB C 13 44.415 0.014 . 1 . . . . . 63 LEU CB . 50787 1 300 . 1 . 1 67 67 LEU N N 15 119.707 0.034 . 1 . . . . . 63 LEU N . 50787 1 301 . 1 . 1 68 68 HIS H H 1 9.296 0.002 . 1 . . . . . 64 HIS H . 50787 1 302 . 1 . 1 68 68 HIS C C 13 173.291 0.001 . 1 . . . . . 64 HIS C . 50787 1 303 . 1 . 1 68 68 HIS CA C 13 55.118 0.003 . 1 . . . . . 64 HIS CA . 50787 1 304 . 1 . 1 68 68 HIS CB C 13 37.067 0.032 . 1 . . . . . 64 HIS CB . 50787 1 305 . 1 . 1 68 68 HIS N N 15 116.860 0.027 . 1 . . . . . 64 HIS N . 50787 1 306 . 1 . 1 69 69 ILE H H 1 8.839 0.007 . 1 . . . . . 65 ILE H . 50787 1 307 . 1 . 1 69 69 ILE C C 13 172.558 0.009 . 1 . . . . . 65 ILE C . 50787 1 308 . 1 . 1 69 69 ILE CA C 13 62.133 0.075 . 1 . . . . . 65 ILE CA . 50787 1 309 . 1 . 1 69 69 ILE CB C 13 41.142 0.000 . 1 . . . . . 65 ILE CB . 50787 1 310 . 1 . 1 69 69 ILE N N 15 121.035 0.036 . 1 . . . . . 65 ILE N . 50787 1 311 . 1 . 1 70 70 LEU H H 1 7.600 0.002 . 1 . . . . . 66 LEU H . 50787 1 312 . 1 . 1 70 70 LEU C C 13 174.991 0.010 . 1 . . . . . 66 LEU C . 50787 1 313 . 1 . 1 70 70 LEU CA C 13 52.110 0.017 . 1 . . . . . 66 LEU CA . 50787 1 314 . 1 . 1 70 70 LEU CB C 13 46.040 0.034 . 1 . . . . . 66 LEU CB . 50787 1 315 . 1 . 1 70 70 LEU N N 15 126.912 0.030 . 1 . . . . . 66 LEU N . 50787 1 316 . 1 . 1 71 71 ILE H H 1 9.460 0.004 . 1 . . . . . 67 ILE H . 50787 1 317 . 1 . 1 71 71 ILE C C 13 175.903 0.002 . 1 . . . . . 67 ILE C . 50787 1 318 . 1 . 1 71 71 ILE CA C 13 61.173 0.031 . 1 . . . . . 67 ILE CA . 50787 1 319 . 1 . 1 71 71 ILE CB C 13 37.513 0.076 . 1 . . . . . 67 ILE CB . 50787 1 320 . 1 . 1 71 71 ILE N N 15 126.641 0.047 . 1 . . . . . 67 ILE N . 50787 1 321 . 1 . 1 72 72 LYS H H 1 8.919 0.004 . 1 . . . . . 68 LYS H . 50787 1 322 . 1 . 1 72 72 LYS C C 13 173.629 0.002 . 1 . . . . . 68 LYS C . 50787 1 323 . 1 . 1 72 72 LYS CA C 13 56.875 0.000 . 1 . . . . . 68 LYS CA . 50787 1 324 . 1 . 1 72 72 LYS CB C 13 36.579 0.000 . 1 . . . . . 68 LYS CB . 50787 1 325 . 1 . 1 72 72 LYS N N 15 125.872 0.029 . 1 . . . . . 68 LYS N . 50787 1 326 . 1 . 1 73 73 HIS H H 1 8.132 0.015 . 1 . . . . . 69 HIS H . 50787 1 327 . 1 . 1 73 73 HIS CA C 13 54.151 0.003 . 1 . . . . . 69 HIS CA . 50787 1 328 . 1 . 1 73 73 HIS CB C 13 34.133 0.051 . 1 . . . . . 69 HIS CB . 50787 1 329 . 1 . 1 73 73 HIS N N 15 113.880 0.084 . 1 . . . . . 69 HIS N . 50787 1 330 . 1 . 1 74 74 LYS H H 1 9.420 0.003 . 1 . . . . . 70 LYS H . 50787 1 331 . 1 . 1 74 74 LYS C C 13 176.119 0.016 . 1 . . . . . 70 LYS C . 50787 1 332 . 1 . 1 74 74 LYS CA C 13 58.527 0.028 . 1 . . . . . 70 LYS CA . 50787 1 333 . 1 . 1 74 74 LYS CB C 13 31.874 0.013 . 1 . . . . . 70 LYS CB . 50787 1 334 . 1 . 1 74 74 LYS N N 15 116.987 0.033 . 1 . . . . . 70 LYS N . 50787 1 335 . 1 . 1 75 75 ASP H H 1 9.169 0.002 . 1 . . . . . 71 ASP H . 50787 1 336 . 1 . 1 75 75 ASP C C 13 176.566 0.003 . 1 . . . . . 71 ASP C . 50787 1 337 . 1 . 1 75 75 ASP CA C 13 54.225 0.057 . 1 . . . . . 71 ASP CA . 50787 1 338 . 1 . 1 75 75 ASP CB C 13 41.852 0.042 . 1 . . . . . 71 ASP CB . 50787 1 339 . 1 . 1 75 75 ASP N N 15 119.350 0.031 . 1 . . . . . 71 ASP N . 50787 1 340 . 1 . 1 76 76 SER H H 1 7.795 0.003 . 1 . . . . . 72 SER H . 50787 1 341 . 1 . 1 76 76 SER CA C 13 62.017 0.042 . 1 . . . . . 72 SER CA . 50787 1 342 . 1 . 1 76 76 SER CB C 13 63.968 0.020 . 1 . . . . . 72 SER CB . 50787 1 343 . 1 . 1 76 76 SER N N 15 121.082 0.013 . 1 . . . . . 72 SER N . 50787 1 344 . 1 . 1 77 77 ARG H H 1 8.147 0.003 . 1 . . . . . 73 ARG H . 50787 1 345 . 1 . 1 77 77 ARG C C 13 176.661 0.035 . 1 . . . . . 73 ARG C . 50787 1 346 . 1 . 1 77 77 ARG CA C 13 59.251 0.024 . 1 . . . . . 73 ARG CA . 50787 1 347 . 1 . 1 77 77 ARG CB C 13 29.166 0.008 . 1 . . . . . 73 ARG CB . 50787 1 348 . 1 . 1 77 77 ARG N N 15 121.567 0.015 . 1 . . . . . 73 ARG N . 50787 1 349 . 1 . 1 78 78 ARG H H 1 8.341 0.002 . 1 . . . . . 74 ARG H . 50787 1 350 . 1 . 1 78 78 ARG C C 13 173.818 0.000 . 1 . . . . . 74 ARG C . 50787 1 351 . 1 . 1 78 78 ARG CA C 13 53.021 0.000 . 1 . . . . . 74 ARG CA . 50787 1 352 . 1 . 1 78 78 ARG CB C 13 32.466 0.000 . 1 . . . . . 74 ARG CB . 50787 1 353 . 1 . 1 78 78 ARG N N 15 118.889 0.061 . 1 . . . . . 74 ARG N . 50787 1 354 . 1 . 1 82 82 HIS C C 13 175.835 0.000 . 1 . . . . . 78 HIS C . 50787 1 355 . 1 . 1 82 82 HIS CA C 13 58.263 0.061 . 1 . . . . . 78 HIS CA . 50787 1 356 . 1 . 1 82 82 HIS CB C 13 29.198 0.000 . 1 . . . . . 78 HIS CB . 50787 1 357 . 1 . 1 83 83 ARG H H 1 7.536 0.002 . 1 . . . . . 79 ARG H . 50787 1 358 . 1 . 1 83 83 ARG C C 13 176.860 0.004 . 1 . . . . . 79 ARG C . 50787 1 359 . 1 . 1 83 83 ARG CA C 13 56.776 0.039 . 1 . . . . . 79 ARG CA . 50787 1 360 . 1 . 1 83 83 ARG CB C 13 31.203 0.028 . 1 . . . . . 79 ARG CB . 50787 1 361 . 1 . 1 83 83 ARG N N 15 118.311 0.022 . 1 . . . . . 79 ARG N . 50787 1 362 . 1 . 1 84 84 SER H H 1 6.698 0.001 . 1 . . . . . 80 SER H . 50787 1 363 . 1 . 1 84 84 SER C C 13 172.990 0.011 . 1 . . . . . 80 SER C . 50787 1 364 . 1 . 1 84 84 SER CA C 13 57.201 0.020 . 1 . . . . . 80 SER CA . 50787 1 365 . 1 . 1 84 84 SER CB C 13 64.578 0.034 . 1 . . . . . 80 SER CB . 50787 1 366 . 1 . 1 84 84 SER N N 15 111.393 0.015 . 1 . . . . . 80 SER N . 50787 1 367 . 1 . 1 85 85 GLU H H 1 8.862 0.001 . 1 . . . . . 81 GLU H . 50787 1 368 . 1 . 1 85 85 GLU C C 13 175.422 0.005 . 1 . . . . . 81 GLU C . 50787 1 369 . 1 . 1 85 85 GLU CA C 13 57.593 0.050 . 1 . . . . . 81 GLU CA . 50787 1 370 . 1 . 1 85 85 GLU CB C 13 30.135 0.030 . 1 . . . . . 81 GLU CB . 50787 1 371 . 1 . 1 85 85 GLU N N 15 125.998 0.024 . 1 . . . . . 81 GLU N . 50787 1 372 . 1 . 1 86 86 ASN H H 1 7.899 0.001 . 1 . . . . . 82 ASN H . 50787 1 373 . 1 . 1 86 86 ASN C C 13 172.555 0.013 . 1 . . . . . 82 ASN C . 50787 1 374 . 1 . 1 86 86 ASN CA C 13 53.336 0.023 . 1 . . . . . 82 ASN CA . 50787 1 375 . 1 . 1 86 86 ASN CB C 13 39.857 0.025 . 1 . . . . . 82 ASN CB . 50787 1 376 . 1 . 1 86 86 ASN N N 15 115.466 0.031 . 1 . . . . . 82 ASN N . 50787 1 377 . 1 . 1 87 87 ILE H H 1 8.111 0.004 . 1 . . . . . 83 ILE H . 50787 1 378 . 1 . 1 87 87 ILE C C 13 176.476 0.001 . 1 . . . . . 83 ILE C . 50787 1 379 . 1 . 1 87 87 ILE CA C 13 62.247 0.000 . 1 . . . . . 83 ILE CA . 50787 1 380 . 1 . 1 87 87 ILE CB C 13 38.519 0.019 . 1 . . . . . 83 ILE CB . 50787 1 381 . 1 . 1 87 87 ILE N N 15 126.508 0.038 . 1 . . . . . 83 ILE N . 50787 1 382 . 1 . 1 88 88 THR H H 1 8.627 0.003 . 1 . . . . . 84 THR H . 50787 1 383 . 1 . 1 88 88 THR CA C 13 61.496 0.001 . 1 . . . . . 84 THR CA . 50787 1 384 . 1 . 1 88 88 THR CB C 13 70.001 0.059 . 1 . . . . . 84 THR CB . 50787 1 385 . 1 . 1 88 88 THR N N 15 116.019 0.007 . 1 . . . . . 84 THR N . 50787 1 386 . 1 . 1 89 89 ILE H H 1 6.784 0.002 . 1 . . . . . 85 ILE H . 50787 1 387 . 1 . 1 89 89 ILE C C 13 174.527 0.001 . 1 . . . . . 85 ILE C . 50787 1 388 . 1 . 1 89 89 ILE CA C 13 61.916 0.059 . 1 . . . . . 85 ILE CA . 50787 1 389 . 1 . 1 89 89 ILE CB C 13 38.528 0.034 . 1 . . . . . 85 ILE CB . 50787 1 390 . 1 . 1 89 89 ILE N N 15 116.229 0.021 . 1 . . . . . 85 ILE N . 50787 1 391 . 1 . 1 90 90 SER H H 1 9.245 0.002 . 1 . . . . . 86 SER H . 50787 1 392 . 1 . 1 90 90 SER C C 13 175.136 0.015 . 1 . . . . . 86 SER C . 50787 1 393 . 1 . 1 90 90 SER CA C 13 57.460 0.028 . 1 . . . . . 86 SER CA . 50787 1 394 . 1 . 1 90 90 SER CB C 13 65.844 0.026 . 1 . . . . . 86 SER CB . 50787 1 395 . 1 . 1 90 90 SER N N 15 118.208 0.044 . 1 . . . . . 86 SER N . 50787 1 396 . 1 . 1 91 91 LYS H H 1 9.189 0.003 . 1 . . . . . 87 LYS H . 50787 1 397 . 1 . 1 91 91 LYS C C 13 179.293 0.001 . 1 . . . . . 87 LYS C . 50787 1 398 . 1 . 1 91 91 LYS CA C 13 60.731 0.038 . 1 . . . . . 87 LYS CA . 50787 1 399 . 1 . 1 91 91 LYS CB C 13 31.150 0.014 . 1 . . . . . 87 LYS CB . 50787 1 400 . 1 . 1 91 91 LYS N N 15 122.309 0.036 . 1 . . . . . 87 LYS N . 50787 1 401 . 1 . 1 92 92 GLN H H 1 8.520 0.002 . 1 . . . . . 88 GLN H . 50787 1 402 . 1 . 1 92 92 GLN C C 13 177.491 0.006 . 1 . . . . . 88 GLN C . 50787 1 403 . 1 . 1 92 92 GLN CA C 13 59.255 0.035 . 1 . . . . . 88 GLN CA . 50787 1 404 . 1 . 1 92 92 GLN CB C 13 28.000 0.051 . 1 . . . . . 88 GLN CB . 50787 1 405 . 1 . 1 92 92 GLN N N 15 121.511 0.044 . 1 . . . . . 88 GLN N . 50787 1 406 . 1 . 1 93 93 ASP H H 1 8.014 0.001 . 1 . . . . . 89 ASP H . 50787 1 407 . 1 . 1 93 93 ASP C C 13 179.286 0.003 . 1 . . . . . 89 ASP C . 50787 1 408 . 1 . 1 93 93 ASP CA C 13 57.669 0.030 . 1 . . . . . 89 ASP CA . 50787 1 409 . 1 . 1 93 93 ASP CB C 13 40.132 0.005 . 1 . . . . . 89 ASP CB . 50787 1 410 . 1 . 1 93 93 ASP N N 15 121.596 0.025 . 1 . . . . . 89 ASP N . 50787 1 411 . 1 . 1 94 94 ALA H H 1 8.631 0.001 . 1 . . . . . 90 ALA H . 50787 1 412 . 1 . 1 94 94 ALA C C 13 178.351 0.009 . 1 . . . . . 90 ALA C . 50787 1 413 . 1 . 1 94 94 ALA CA C 13 55.279 0.038 . 1 . . . . . 90 ALA CA . 50787 1 414 . 1 . 1 94 94 ALA CB C 13 19.316 0.020 . 1 . . . . . 90 ALA CB . 50787 1 415 . 1 . 1 94 94 ALA N N 15 123.512 0.025 . 1 . . . . . 90 ALA N . 50787 1 416 . 1 . 1 95 95 THR H H 1 8.185 0.001 . 1 . . . . . 91 THR H . 50787 1 417 . 1 . 1 95 95 THR CA C 13 67.831 0.022 . 1 . . . . . 91 THR CA . 50787 1 418 . 1 . 1 95 95 THR CB C 13 68.721 0.015 . 1 . . . . . 91 THR CB . 50787 1 419 . 1 . 1 95 95 THR N N 15 115.264 0.036 . 1 . . . . . 91 THR N . 50787 1 420 . 1 . 1 96 96 ASP H H 1 8.375 0.005 . 1 . . . . . 92 ASP H . 50787 1 421 . 1 . 1 96 96 ASP C C 13 179.146 0.003 . 1 . . . . . 92 ASP C . 50787 1 422 . 1 . 1 96 96 ASP CA C 13 57.850 0.003 . 1 . . . . . 92 ASP CA . 50787 1 423 . 1 . 1 96 96 ASP CB C 13 40.233 0.062 . 1 . . . . . 92 ASP CB . 50787 1 424 . 1 . 1 96 96 ASP N N 15 122.383 0.040 . 1 . . . . . 92 ASP N . 50787 1 425 . 1 . 1 97 97 GLU H H 1 8.387 0.001 . 1 . . . . . 93 GLU H . 50787 1 426 . 1 . 1 97 97 GLU C C 13 179.403 0.006 . 1 . . . . . 93 GLU C . 50787 1 427 . 1 . 1 97 97 GLU CA C 13 59.983 0.015 . 1 . . . . . 93 GLU CA . 50787 1 428 . 1 . 1 97 97 GLU CB C 13 29.009 0.010 . 1 . . . . . 93 GLU CB . 50787 1 429 . 1 . 1 97 97 GLU N N 15 121.909 0.038 . 1 . . . . . 93 GLU N . 50787 1 430 . 1 . 1 98 98 LEU H H 1 8.391 0.007 . 1 . . . . . 94 LEU H . 50787 1 431 . 1 . 1 98 98 LEU C C 13 177.948 0.073 . 1 . . . . . 94 LEU C . 50787 1 432 . 1 . 1 98 98 LEU CA C 13 57.672 0.041 . 1 . . . . . 94 LEU CA . 50787 1 433 . 1 . 1 98 98 LEU CB C 13 41.229 0.014 . 1 . . . . . 94 LEU CB . 50787 1 434 . 1 . 1 98 98 LEU N N 15 122.408 0.079 . 1 . . . . . 94 LEU N . 50787 1 435 . 1 . 1 99 99 LYS H H 1 8.614 0.002 . 1 . . . . . 95 LYS H . 50787 1 436 . 1 . 1 99 99 LYS C C 13 179.855 0.006 . 1 . . . . . 95 LYS C . 50787 1 437 . 1 . 1 99 99 LYS CA C 13 60.240 0.024 . 1 . . . . . 95 LYS CA . 50787 1 438 . 1 . 1 99 99 LYS CB C 13 32.248 0.015 . 1 . . . . . 95 LYS CB . 50787 1 439 . 1 . 1 99 99 LYS N N 15 118.541 0.036 . 1 . . . . . 95 LYS N . 50787 1 440 . 1 . 1 100 100 THR H H 1 8.008 0.001 . 1 . . . . . 96 THR H . 50787 1 441 . 1 . 1 100 100 THR C C 13 176.762 0.000 . 1 . . . . . 96 THR C . 50787 1 442 . 1 . 1 100 100 THR CA C 13 66.585 0.023 . 1 . . . . . 96 THR CA . 50787 1 443 . 1 . 1 100 100 THR CB C 13 68.697 0.000 . 1 . . . . . 96 THR CB . 50787 1 444 . 1 . 1 100 100 THR N N 15 115.756 0.031 . 1 . . . . . 96 THR N . 50787 1 445 . 1 . 1 101 101 LEU H H 1 8.252 0.002 . 1 . . . . . 97 LEU H . 50787 1 446 . 1 . 1 101 101 LEU C C 13 178.455 0.013 . 1 . . . . . 97 LEU C . 50787 1 447 . 1 . 1 101 101 LEU CA C 13 58.588 0.029 . 1 . . . . . 97 LEU CA . 50787 1 448 . 1 . 1 101 101 LEU CB C 13 42.344 0.039 . 1 . . . . . 97 LEU CB . 50787 1 449 . 1 . 1 101 101 LEU N N 15 125.557 0.033 . 1 . . . . . 97 LEU N . 50787 1 450 . 1 . 1 102 102 ILE H H 1 8.126 0.002 . 1 . . . . . 98 ILE H . 50787 1 451 . 1 . 1 102 102 ILE C C 13 178.821 0.000 . 1 . . . . . 98 ILE C . 50787 1 452 . 1 . 1 102 102 ILE CA C 13 62.227 0.029 . 1 . . . . . 98 ILE CA . 50787 1 453 . 1 . 1 102 102 ILE CB C 13 38.147 0.040 . 1 . . . . . 98 ILE CB . 50787 1 454 . 1 . 1 102 102 ILE N N 15 114.027 0.053 . 1 . . . . . 98 ILE N . 50787 1 455 . 1 . 1 103 103 THR H H 1 7.684 0.001 . 1 . . . . . 99 THR H . 50787 1 456 . 1 . 1 103 103 THR C C 13 175.813 0.005 . 1 . . . . . 99 THR C . 50787 1 457 . 1 . 1 103 103 THR CA C 13 65.457 0.005 . 1 . . . . . 99 THR CA . 50787 1 458 . 1 . 1 103 103 THR CB C 13 69.406 0.026 . 1 . . . . . 99 THR CB . 50787 1 459 . 1 . 1 103 103 THR N N 15 115.505 0.042 . 1 . . . . . 99 THR N . 50787 1 460 . 1 . 1 104 104 ARG H H 1 7.514 0.001 . 1 . . . . . 100 ARG H . 50787 1 461 . 1 . 1 104 104 ARG C C 13 176.621 0.001 . 1 . . . . . 100 ARG C . 50787 1 462 . 1 . 1 104 104 ARG CA C 13 56.993 0.020 . 1 . . . . . 100 ARG CA . 50787 1 463 . 1 . 1 104 104 ARG CB C 13 31.753 0.028 . 1 . . . . . 100 ARG CB . 50787 1 464 . 1 . 1 104 104 ARG N N 15 119.607 0.027 . 1 . . . . . 100 ARG N . 50787 1 465 . 1 . 1 105 105 LEU H H 1 7.143 0.001 . 1 . . . . . 101 LEU H . 50787 1 466 . 1 . 1 105 105 LEU C C 13 177.097 0.001 . 1 . . . . . 101 LEU C . 50787 1 467 . 1 . 1 105 105 LEU CA C 13 56.759 0.005 . 1 . . . . . 101 LEU CA . 50787 1 468 . 1 . 1 105 105 LEU CB C 13 42.657 0.013 . 1 . . . . . 101 LEU CB . 50787 1 469 . 1 . 1 105 105 LEU N N 15 118.248 0.049 . 1 . . . . . 101 LEU N . 50787 1 470 . 1 . 1 106 106 ASP H H 1 8.166 0.004 . 1 . . . . . 102 ASP H . 50787 1 471 . 1 . 1 106 106 ASP CA C 13 53.766 0.039 . 1 . . . . . 102 ASP CA . 50787 1 472 . 1 . 1 106 106 ASP N N 15 124.712 0.043 . 1 . . . . . 102 ASP N . 50787 1 473 . 1 . 1 107 107 ASP H H 1 8.842 0.004 . 1 . . . . . 103 ASP H . 50787 1 474 . 1 . 1 107 107 ASP CA C 13 56.621 0.024 . 1 . . . . . 103 ASP CA . 50787 1 475 . 1 . 1 107 107 ASP CB C 13 41.171 0.009 . 1 . . . . . 103 ASP CB . 50787 1 476 . 1 . 1 107 107 ASP N N 15 124.019 0.018 . 1 . . . . . 103 ASP N . 50787 1 477 . 1 . 1 108 108 ASP H H 1 8.253 0.001 . 1 . . . . . 104 ASP H . 50787 1 478 . 1 . 1 108 108 ASP C C 13 175.576 0.001 . 1 . . . . . 104 ASP C . 50787 1 479 . 1 . 1 108 108 ASP CA C 13 54.687 0.038 . 1 . . . . . 104 ASP CA . 50787 1 480 . 1 . 1 108 108 ASP CB C 13 41.235 0.020 . 1 . . . . . 104 ASP CB . 50787 1 481 . 1 . 1 108 108 ASP N N 15 118.290 0.027 . 1 . . . . . 104 ASP N . 50787 1 482 . 1 . 1 109 109 SER H H 1 7.628 0.003 . 1 . . . . . 105 SER H . 50787 1 483 . 1 . 1 109 109 SER C C 13 175.009 0.004 . 1 . . . . . 105 SER C . 50787 1 484 . 1 . 1 109 109 SER CA C 13 56.805 0.044 . 1 . . . . . 105 SER CA . 50787 1 485 . 1 . 1 109 109 SER CB C 13 64.749 0.072 . 1 . . . . . 105 SER CB . 50787 1 486 . 1 . 1 109 109 SER N N 15 114.876 0.032 . 1 . . . . . 105 SER N . 50787 1 487 . 1 . 1 111 111 THR H H 1 7.921 0.002 . 1 . . . . . 107 THR H . 50787 1 488 . 1 . 1 111 111 THR C C 13 174.818 0.062 . 1 . . . . . 107 THR C . 50787 1 489 . 1 . 1 111 111 THR CA C 13 62.470 0.090 . 1 . . . . . 107 THR CA . 50787 1 490 . 1 . 1 111 111 THR CB C 13 69.751 0.109 . 1 . . . . . 107 THR CB . 50787 1 491 . 1 . 1 111 111 THR N N 15 107.851 0.029 . 1 . . . . . 107 THR N . 50787 1 492 . 1 . 1 112 112 ASN H H 1 7.742 0.004 . 1 . . . . . 108 ASN H . 50787 1 493 . 1 . 1 112 112 ASN C C 13 173.827 0.000 . 1 . . . . . 108 ASN C . 50787 1 494 . 1 . 1 112 112 ASN CA C 13 52.635 0.031 . 1 . . . . . 108 ASN CA . 50787 1 495 . 1 . 1 112 112 ASN CB C 13 40.227 0.033 . 1 . . . . . 108 ASN CB . 50787 1 496 . 1 . 1 112 112 ASN N N 15 118.059 0.040 . 1 . . . . . 108 ASN N . 50787 1 497 . 1 . 1 113 113 SER H H 1 7.001 0.002 . 1 . . . . . 109 SER H . 50787 1 498 . 1 . 1 113 113 SER CA C 13 58.017 0.007 . 1 . . . . . 109 SER CA . 50787 1 499 . 1 . 1 113 113 SER CB C 13 64.820 0.033 . 1 . . . . . 109 SER CB . 50787 1 500 . 1 . 1 113 113 SER N N 15 115.457 0.029 . 1 . . . . . 109 SER N . 50787 1 501 . 1 . 1 114 114 PHE H H 1 9.488 0.004 . 1 . . . . . 110 PHE H . 50787 1 502 . 1 . 1 114 114 PHE C C 13 177.446 0.004 . 1 . . . . . 110 PHE C . 50787 1 503 . 1 . 1 114 114 PHE CA C 13 63.533 0.049 . 1 . . . . . 110 PHE CA . 50787 1 504 . 1 . 1 114 114 PHE CB C 13 39.450 0.095 . 1 . . . . . 110 PHE CB . 50787 1 505 . 1 . 1 114 114 PHE N N 15 123.507 0.033 . 1 . . . . . 110 PHE N . 50787 1 506 . 1 . 1 115 115 GLU H H 1 9.445 0.003 . 1 . . . . . 111 GLU H . 50787 1 507 . 1 . 1 115 115 GLU C C 13 179.277 0.002 . 1 . . . . . 111 GLU C . 50787 1 508 . 1 . 1 115 115 GLU CA C 13 59.450 0.020 . 1 . . . . . 111 GLU CA . 50787 1 509 . 1 . 1 115 115 GLU CB C 13 29.928 0.023 . 1 . . . . . 111 GLU CB . 50787 1 510 . 1 . 1 115 115 GLU N N 15 114.941 0.030 . 1 . . . . . 111 GLU N . 50787 1 511 . 1 . 1 116 116 ALA H H 1 7.720 0.002 . 1 . . . . . 112 ALA H . 50787 1 512 . 1 . 1 116 116 ALA C C 13 181.257 0.017 . 1 . . . . . 112 ALA C . 50787 1 513 . 1 . 1 116 116 ALA CA C 13 55.263 0.042 . 1 . . . . . 112 ALA CA . 50787 1 514 . 1 . 1 116 116 ALA CB C 13 18.497 0.006 . 1 . . . . . 112 ALA CB . 50787 1 515 . 1 . 1 116 116 ALA N N 15 122.966 0.033 . 1 . . . . . 112 ALA N . 50787 1 516 . 1 . 1 117 117 LEU H H 1 8.567 0.005 . 1 . . . . . 113 LEU H . 50787 1 517 . 1 . 1 117 117 LEU C C 13 179.133 0.000 . 1 . . . . . 113 LEU C . 50787 1 518 . 1 . 1 117 117 LEU CA C 13 57.805 0.082 . 1 . . . . . 113 LEU CA . 50787 1 519 . 1 . 1 117 117 LEU CB C 13 41.024 0.098 . 1 . . . . . 113 LEU CB . 50787 1 520 . 1 . 1 117 117 LEU N N 15 120.479 0.034 . 1 . . . . . 113 LEU N . 50787 1 521 . 1 . 1 118 118 ALA H H 1 8.403 0.002 . 1 . . . . . 114 ALA H . 50787 1 522 . 1 . 1 118 118 ALA C C 13 180.447 0.002 . 1 . . . . . 114 ALA C . 50787 1 523 . 1 . 1 118 118 ALA CA C 13 55.441 0.010 . 1 . . . . . 114 ALA CA . 50787 1 524 . 1 . 1 118 118 ALA CB C 13 17.235 0.003 . 1 . . . . . 114 ALA CB . 50787 1 525 . 1 . 1 118 118 ALA N N 15 121.246 0.020 . 1 . . . . . 114 ALA N . 50787 1 526 . 1 . 1 119 119 LYS H H 1 8.159 0.002 . 1 . . . . . 115 LYS H . 50787 1 527 . 1 . 1 119 119 LYS C C 13 179.365 0.005 . 1 . . . . . 115 LYS C . 50787 1 528 . 1 . 1 119 119 LYS CA C 13 60.235 0.047 . 1 . . . . . 115 LYS CA . 50787 1 529 . 1 . 1 119 119 LYS CB C 13 32.765 0.017 . 1 . . . . . 115 LYS CB . 50787 1 530 . 1 . 1 119 119 LYS N N 15 118.778 0.037 . 1 . . . . . 115 LYS N . 50787 1 531 . 1 . 1 120 120 GLU H H 1 8.209 0.002 . 1 . . . . . 116 GLU H . 50787 1 532 . 1 . 1 120 120 GLU C C 13 177.419 0.003 . 1 . . . . . 116 GLU C . 50787 1 533 . 1 . 1 120 120 GLU CA C 13 59.219 0.043 . 1 . . . . . 116 GLU CA . 50787 1 534 . 1 . 1 120 120 GLU CB C 13 30.523 0.034 . 1 . . . . . 116 GLU CB . 50787 1 535 . 1 . 1 120 120 GLU N N 15 118.562 0.047 . 1 . . . . . 116 GLU N . 50787 1 536 . 1 . 1 121 121 ARG H H 1 7.795 0.002 . 1 . . . . . 117 ARG H . 50787 1 537 . 1 . 1 121 121 ARG C C 13 174.662 0.007 . 1 . . . . . 117 ARG C . 50787 1 538 . 1 . 1 121 121 ARG CA C 13 52.336 0.003 . 1 . . . . . 117 ARG CA . 50787 1 539 . 1 . 1 121 121 ARG CB C 13 33.095 0.033 . 1 . . . . . 117 ARG CB . 50787 1 540 . 1 . 1 121 121 ARG N N 15 113.688 0.031 . 1 . . . . . 117 ARG N . 50787 1 541 . 1 . 1 122 122 SER H H 1 8.785 0.002 . 1 . . . . . 118 SER H . 50787 1 542 . 1 . 1 122 122 SER C C 13 176.821 0.007 . 1 . . . . . 118 SER C . 50787 1 543 . 1 . 1 122 122 SER CA C 13 58.595 0.051 . 1 . . . . . 118 SER CA . 50787 1 544 . 1 . 1 122 122 SER CB C 13 65.585 0.033 . 1 . . . . . 118 SER CB . 50787 1 545 . 1 . 1 122 122 SER N N 15 111.742 0.022 . 1 . . . . . 118 SER N . 50787 1 546 . 1 . 1 123 123 ASP H H 1 9.706 0.005 . 1 . . . . . 119 ASP H . 50787 1 547 . 1 . 1 123 123 ASP C C 13 176.016 0.000 . 1 . . . . . 119 ASP C . 50787 1 548 . 1 . 1 123 123 ASP CA C 13 56.320 0.000 . 1 . . . . . 119 ASP CA . 50787 1 549 . 1 . 1 123 123 ASP CB C 13 44.200 0.000 . 1 . . . . . 119 ASP CB . 50787 1 550 . 1 . 1 123 123 ASP N N 15 123.453 0.035 . 1 . . . . . 119 ASP N . 50787 1 551 . 1 . 1 126 126 SER C C 13 177.419 0.000 . 1 . . . . . 122 SER C . 50787 1 552 . 1 . 1 126 126 SER CA C 13 60.230 0.035 . 1 . . . . . 122 SER CA . 50787 1 553 . 1 . 1 126 126 SER CB C 13 64.505 0.004 . 1 . . . . . 122 SER CB . 50787 1 554 . 1 . 1 127 127 TYR H H 1 8.888 0.004 . 1 . . . . . 123 TYR H . 50787 1 555 . 1 . 1 127 127 TYR C C 13 176.129 0.007 . 1 . . . . . 123 TYR C . 50787 1 556 . 1 . 1 127 127 TYR CA C 13 61.249 0.020 . 1 . . . . . 123 TYR CA . 50787 1 557 . 1 . 1 127 127 TYR CB C 13 35.811 0.026 . 1 . . . . . 123 TYR CB . 50787 1 558 . 1 . 1 127 127 TYR N N 15 128.869 0.043 . 1 . . . . . 123 TYR N . 50787 1 559 . 1 . 1 128 128 LYS H H 1 5.401 0.004 . 1 . . . . . 124 LYS H . 50787 1 560 . 1 . 1 128 128 LYS C C 13 176.818 0.005 . 1 . . . . . 124 LYS C . 50787 1 561 . 1 . 1 128 128 LYS CA C 13 57.682 0.036 . 1 . . . . . 124 LYS CA . 50787 1 562 . 1 . 1 128 128 LYS CB C 13 32.050 0.002 . 1 . . . . . 124 LYS CB . 50787 1 563 . 1 . 1 128 128 LYS N N 15 118.992 0.027 . 1 . . . . . 124 LYS N . 50787 1 564 . 1 . 1 129 129 ARG H H 1 7.487 0.002 . 1 . . . . . 125 ARG H . 50787 1 565 . 1 . 1 129 129 ARG C C 13 177.323 0.009 . 1 . . . . . 125 ARG C . 50787 1 566 . 1 . 1 129 129 ARG CA C 13 54.035 0.023 . 1 . . . . . 125 ARG CA . 50787 1 567 . 1 . 1 129 129 ARG CB C 13 29.885 0.044 . 1 . . . . . 125 ARG CB . 50787 1 568 . 1 . 1 129 129 ARG N N 15 118.096 0.029 . 1 . . . . . 125 ARG N . 50787 1 569 . 1 . 1 130 130 GLY H H 1 7.987 0.003 . 1 . . . . . 126 GLY H . 50787 1 570 . 1 . 1 130 130 GLY C C 13 171.686 0.004 . 1 . . . . . 126 GLY C . 50787 1 571 . 1 . 1 130 130 GLY CA C 13 47.438 0.078 . 1 . . . . . 126 GLY CA . 50787 1 572 . 1 . 1 130 130 GLY N N 15 110.242 0.040 . 1 . . . . . 126 GLY N . 50787 1 573 . 1 . 1 131 131 GLY H H 1 7.738 0.002 . 1 . . . . . 127 GLY H . 50787 1 574 . 1 . 1 131 131 GLY C C 13 174.959 0.009 . 1 . . . . . 127 GLY C . 50787 1 575 . 1 . 1 131 131 GLY CA C 13 44.680 0.019 . 1 . . . . . 127 GLY CA . 50787 1 576 . 1 . 1 131 131 GLY N N 15 99.307 0.035 . 1 . . . . . 127 GLY N . 50787 1 577 . 1 . 1 132 132 ASP H H 1 6.819 0.002 . 1 . . . . . 128 ASP H . 50787 1 578 . 1 . 1 132 132 ASP C C 13 176.070 0.009 . 1 . . . . . 128 ASP C . 50787 1 579 . 1 . 1 132 132 ASP CA C 13 55.635 0.017 . 1 . . . . . 128 ASP CA . 50787 1 580 . 1 . 1 132 132 ASP CB C 13 41.713 0.061 . 1 . . . . . 128 ASP CB . 50787 1 581 . 1 . 1 132 132 ASP N N 15 117.251 0.022 . 1 . . . . . 128 ASP N . 50787 1 582 . 1 . 1 133 133 LEU H H 1 8.766 0.003 . 1 . . . . . 129 LEU H . 50787 1 583 . 1 . 1 133 133 LEU C C 13 178.370 0.006 . 1 . . . . . 129 LEU C . 50787 1 584 . 1 . 1 133 133 LEU CA C 13 55.243 0.000 . 1 . . . . . 129 LEU CA . 50787 1 585 . 1 . 1 133 133 LEU CB C 13 43.683 0.002 . 1 . . . . . 129 LEU CB . 50787 1 586 . 1 . 1 133 133 LEU N N 15 127.793 0.009 . 1 . . . . . 129 LEU N . 50787 1 587 . 1 . 1 134 134 GLY H H 1 8.616 0.001 . 1 . . . . . 130 GLY H . 50787 1 588 . 1 . 1 134 134 GLY C C 13 171.576 0.007 . 1 . . . . . 130 GLY C . 50787 1 589 . 1 . 1 134 134 GLY CA C 13 44.452 0.047 . 1 . . . . . 130 GLY CA . 50787 1 590 . 1 . 1 134 134 GLY N N 15 109.024 0.018 . 1 . . . . . 130 GLY N . 50787 1 591 . 1 . 1 135 135 TRP H H 1 8.030 0.001 . 1 . . . . . 131 TRP H . 50787 1 592 . 1 . 1 135 135 TRP C C 13 178.271 0.009 . 1 . . . . . 131 TRP C . 50787 1 593 . 1 . 1 135 135 TRP CA C 13 56.875 0.000 . 1 . . . . . 131 TRP CA . 50787 1 594 . 1 . 1 135 135 TRP CB C 13 31.294 0.000 . 1 . . . . . 131 TRP CB . 50787 1 595 . 1 . 1 135 135 TRP N N 15 117.370 0.029 . 1 . . . . . 131 TRP N . 50787 1 596 . 1 . 1 136 136 PHE H H 1 9.242 0.001 . 1 . . . . . 132 PHE H . 50787 1 597 . 1 . 1 136 136 PHE C C 13 172.617 0.014 . 1 . . . . . 132 PHE C . 50787 1 598 . 1 . 1 136 136 PHE CA C 13 56.611 0.035 . 1 . . . . . 132 PHE CA . 50787 1 599 . 1 . 1 136 136 PHE CB C 13 41.271 0.082 . 1 . . . . . 132 PHE CB . 50787 1 600 . 1 . 1 136 136 PHE N N 15 118.058 0.033 . 1 . . . . . 132 PHE N . 50787 1 601 . 1 . 1 137 137 GLY H H 1 8.742 0.003 . 1 . . . . . 133 GLY H . 50787 1 602 . 1 . 1 137 137 GLY C C 13 174.977 0.007 . 1 . . . . . 133 GLY C . 50787 1 603 . 1 . 1 137 137 GLY CA C 13 42.856 0.041 . 1 . . . . . 133 GLY CA . 50787 1 604 . 1 . 1 137 137 GLY N N 15 107.727 0.041 . 1 . . . . . 133 GLY N . 50787 1 605 . 1 . 1 138 138 ARG H H 1 8.674 0.003 . 1 . . . . . 134 ARG H . 50787 1 606 . 1 . 1 138 138 ARG C C 13 178.385 0.002 . 1 . . . . . 134 ARG C . 50787 1 607 . 1 . 1 138 138 ARG CA C 13 57.439 0.035 . 1 . . . . . 134 ARG CA . 50787 1 608 . 1 . 1 138 138 ARG CB C 13 29.892 0.045 . 1 . . . . . 134 ARG CB . 50787 1 609 . 1 . 1 138 138 ARG N N 15 118.518 0.030 . 1 . . . . . 134 ARG N . 50787 1 610 . 1 . 1 139 139 GLY H H 1 10.286 0.002 . 1 . . . . . 135 GLY H . 50787 1 611 . 1 . 1 139 139 GLY C C 13 174.622 0.017 . 1 . . . . . 135 GLY C . 50787 1 612 . 1 . 1 139 139 GLY CA C 13 45.487 0.069 . 1 . . . . . 135 GLY CA . 50787 1 613 . 1 . 1 139 139 GLY N N 15 112.032 0.023 . 1 . . . . . 135 GLY N . 50787 1 614 . 1 . 1 140 140 GLU H H 1 7.893 0.006 . 1 . . . . . 136 GLU H . 50787 1 615 . 1 . 1 140 140 GLU C C 13 176.517 0.001 . 1 . . . . . 136 GLU C . 50787 1 616 . 1 . 1 140 140 GLU CA C 13 58.784 0.039 . 1 . . . . . 136 GLU CA . 50787 1 617 . 1 . 1 140 140 GLU CB C 13 33.007 0.000 . 1 . . . . . 136 GLU CB . 50787 1 618 . 1 . 1 140 140 GLU N N 15 118.880 0.049 . 1 . . . . . 136 GLU N . 50787 1 619 . 1 . 1 141 141 MET H H 1 9.058 0.002 . 1 . . . . . 137 MET H . 50787 1 620 . 1 . 1 141 141 MET C C 13 175.699 0.000 . 1 . . . . . 137 MET C . 50787 1 621 . 1 . 1 141 141 MET CA C 13 52.132 0.000 . 1 . . . . . 137 MET CA . 50787 1 622 . 1 . 1 141 141 MET N N 15 118.366 0.041 . 1 . . . . . 137 MET N . 50787 1 623 . 1 . 1 143 143 PRO C C 13 177.922 0.000 . 1 . . . . . 139 PRO C . 50787 1 624 . 1 . 1 143 143 PRO CA C 13 66.838 0.000 . 1 . . . . . 139 PRO CA . 50787 1 625 . 1 . 1 143 143 PRO CB C 13 32.169 0.000 . 1 . . . . . 139 PRO CB . 50787 1 626 . 1 . 1 144 144 SER H H 1 8.637 0.001 . 1 . . . . . 140 SER H . 50787 1 627 . 1 . 1 144 144 SER C C 13 176.628 0.000 . 1 . . . . . 140 SER C . 50787 1 628 . 1 . 1 144 144 SER CA C 13 61.023 0.042 . 1 . . . . . 140 SER CA . 50787 1 629 . 1 . 1 144 144 SER CB C 13 62.121 0.059 . 1 . . . . . 140 SER CB . 50787 1 630 . 1 . 1 144 144 SER N N 15 111.187 0.017 . 1 . . . . . 140 SER N . 50787 1 631 . 1 . 1 145 145 PHE H H 1 7.120 0.002 . 1 . . . . . 141 PHE H . 50787 1 632 . 1 . 1 145 145 PHE C C 13 176.089 0.006 . 1 . . . . . 141 PHE C . 50787 1 633 . 1 . 1 145 145 PHE CA C 13 60.814 0.029 . 1 . . . . . 141 PHE CA . 50787 1 634 . 1 . 1 145 145 PHE CB C 13 40.722 0.004 . 1 . . . . . 141 PHE CB . 50787 1 635 . 1 . 1 145 145 PHE N N 15 123.913 0.021 . 1 . . . . . 141 PHE N . 50787 1 636 . 1 . 1 146 146 GLU H H 1 8.771 0.003 . 1 . . . . . 142 GLU H . 50787 1 637 . 1 . 1 146 146 GLU C C 13 177.402 0.000 . 1 . . . . . 142 GLU C . 50787 1 638 . 1 . 1 146 146 GLU CA C 13 60.552 0.089 . 1 . . . . . 142 GLU CA . 50787 1 639 . 1 . 1 146 146 GLU CB C 13 30.677 0.016 . 1 . . . . . 142 GLU CB . 50787 1 640 . 1 . 1 146 146 GLU N N 15 119.006 0.035 . 1 . . . . . 142 GLU N . 50787 1 641 . 1 . 1 147 147 ASP H H 1 8.720 0.001 . 1 . . . . . 143 ASP H . 50787 1 642 . 1 . 1 147 147 ASP C C 13 178.659 0.001 . 1 . . . . . 143 ASP C . 50787 1 643 . 1 . 1 147 147 ASP CA C 13 57.290 0.029 . 1 . . . . . 143 ASP CA . 50787 1 644 . 1 . 1 147 147 ASP CB C 13 40.647 0.029 . 1 . . . . . 143 ASP CB . 50787 1 645 . 1 . 1 147 147 ASP N N 15 117.186 0.040 . 1 . . . . . 143 ASP N . 50787 1 646 . 1 . 1 148 148 ALA H H 1 6.951 0.001 . 1 . . . . . 144 ALA H . 50787 1 647 . 1 . 1 148 148 ALA C C 13 180.040 0.004 . 1 . . . . . 144 ALA C . 50787 1 648 . 1 . 1 148 148 ALA CA C 13 54.337 0.024 . 1 . . . . . 144 ALA CA . 50787 1 649 . 1 . 1 148 148 ALA CB C 13 19.769 0.001 . 1 . . . . . 144 ALA CB . 50787 1 650 . 1 . 1 148 148 ALA N N 15 118.497 0.036 . 1 . . . . . 144 ALA N . 50787 1 651 . 1 . 1 149 149 ALA H H 1 8.414 0.005 . 1 . . . . . 145 ALA H . 50787 1 652 . 1 . 1 149 149 ALA C C 13 178.297 0.009 . 1 . . . . . 145 ALA C . 50787 1 653 . 1 . 1 149 149 ALA CA C 13 55.274 0.049 . 1 . . . . . 145 ALA CA . 50787 1 654 . 1 . 1 149 149 ALA CB C 13 19.424 0.053 . 1 . . . . . 145 ALA CB . 50787 1 655 . 1 . 1 149 149 ALA N N 15 120.098 0.066 . 1 . . . . . 145 ALA N . 50787 1 656 . 1 . 1 150 150 PHE H H 1 8.289 0.004 . 1 . . . . . 146 PHE H . 50787 1 657 . 1 . 1 150 150 PHE C C 13 176.726 0.019 . 1 . . . . . 146 PHE C . 50787 1 658 . 1 . 1 150 150 PHE CA C 13 60.974 0.015 . 1 . . . . . 146 PHE CA . 50787 1 659 . 1 . 1 150 150 PHE CB C 13 38.897 0.014 . 1 . . . . . 146 PHE CB . 50787 1 660 . 1 . 1 150 150 PHE N N 15 109.590 0.052 . 1 . . . . . 146 PHE N . 50787 1 661 . 1 . 1 151 151 GLN H H 1 7.176 0.002 . 1 . . . . . 147 GLN H . 50787 1 662 . 1 . 1 151 151 GLN C C 13 176.243 0.006 . 1 . . . . . 147 GLN C . 50787 1 663 . 1 . 1 151 151 GLN CA C 13 55.740 0.037 . 1 . . . . . 147 GLN CA . 50787 1 664 . 1 . 1 151 151 GLN CB C 13 30.178 0.025 . 1 . . . . . 147 GLN CB . 50787 1 665 . 1 . 1 151 151 GLN N N 15 116.081 0.035 . 1 . . . . . 147 GLN N . 50787 1 666 . 1 . 1 152 152 LEU H H 1 6.910 0.003 . 1 . . . . . 148 LEU H . 50787 1 667 . 1 . 1 152 152 LEU C C 13 177.675 0.004 . 1 . . . . . 148 LEU C . 50787 1 668 . 1 . 1 152 152 LEU CA C 13 54.736 0.044 . 1 . . . . . 148 LEU CA . 50787 1 669 . 1 . 1 152 152 LEU CB C 13 43.210 0.017 . 1 . . . . . 148 LEU CB . 50787 1 670 . 1 . 1 152 152 LEU N N 15 120.510 0.046 . 1 . . . . . 148 LEU N . 50787 1 671 . 1 . 1 153 153 LYS H H 1 8.954 0.003 . 1 . . . . . 149 LYS H . 50787 1 672 . 1 . 1 153 153 LYS C C 13 177.467 0.004 . 1 . . . . . 149 LYS C . 50787 1 673 . 1 . 1 153 153 LYS CA C 13 54.928 0.019 . 1 . . . . . 149 LYS CA . 50787 1 674 . 1 . 1 153 153 LYS CB C 13 32.748 0.034 . 1 . . . . . 149 LYS CB . 50787 1 675 . 1 . 1 153 153 LYS N N 15 122.384 0.023 . 1 . . . . . 149 LYS N . 50787 1 676 . 1 . 1 154 154 VAL H H 1 8.634 0.003 . 1 . . . . . 150 VAL H . 50787 1 677 . 1 . 1 154 154 VAL C C 13 177.132 0.004 . 1 . . . . . 150 VAL C . 50787 1 678 . 1 . 1 154 154 VAL CA C 13 67.523 0.085 . 1 . . . . . 150 VAL CA . 50787 1 679 . 1 . 1 154 154 VAL CB C 13 30.329 0.071 . 1 . . . . . 150 VAL CB . 50787 1 680 . 1 . 1 154 154 VAL N N 15 121.172 0.011 . 1 . . . . . 150 VAL N . 50787 1 681 . 1 . 1 155 155 GLY H H 1 8.985 0.005 . 1 . . . . . 151 GLY H . 50787 1 682 . 1 . 1 155 155 GLY C C 13 173.348 0.015 . 1 . . . . . 151 GLY C . 50787 1 683 . 1 . 1 155 155 GLY CA C 13 44.973 0.027 . 1 . . . . . 151 GLY CA . 50787 1 684 . 1 . 1 155 155 GLY N N 15 117.943 0.043 . 1 . . . . . 151 GLY N . 50787 1 685 . 1 . 1 156 156 GLU H H 1 8.064 0.001 . 1 . . . . . 152 GLU H . 50787 1 686 . 1 . 1 156 156 GLU C C 13 174.007 0.002 . 1 . . . . . 152 GLU C . 50787 1 687 . 1 . 1 156 156 GLU CA C 13 56.548 0.063 . 1 . . . . . 152 GLU CA . 50787 1 688 . 1 . 1 156 156 GLU CB C 13 32.351 0.008 . 1 . . . . . 152 GLU CB . 50787 1 689 . 1 . 1 156 156 GLU N N 15 122.183 0.011 . 1 . . . . . 152 GLU N . 50787 1 690 . 1 . 1 157 157 VAL H H 1 8.033 0.002 . 1 . . . . . 153 VAL H . 50787 1 691 . 1 . 1 157 157 VAL C C 13 176.911 0.008 . 1 . . . . . 153 VAL C . 50787 1 692 . 1 . 1 157 157 VAL CA C 13 60.677 0.079 . 1 . . . . . 153 VAL CA . 50787 1 693 . 1 . 1 157 157 VAL CB C 13 33.493 0.032 . 1 . . . . . 153 VAL CB . 50787 1 694 . 1 . 1 157 157 VAL N N 15 122.277 0.038 . 1 . . . . . 153 VAL N . 50787 1 695 . 1 . 1 158 158 SER H H 1 9.690 0.002 . 1 . . . . . 154 SER H . 50787 1 696 . 1 . 1 158 158 SER C C 13 173.130 0.007 . 1 . . . . . 154 SER C . 50787 1 697 . 1 . 1 158 158 SER CA C 13 59.372 0.052 . 1 . . . . . 154 SER CA . 50787 1 698 . 1 . 1 158 158 SER CB C 13 65.885 0.034 . 1 . . . . . 154 SER CB . 50787 1 699 . 1 . 1 158 158 SER N N 15 124.788 0.032 . 1 . . . . . 154 SER N . 50787 1 700 . 1 . 1 159 159 ASP H H 1 7.902 0.002 . 1 . . . . . 155 ASP H . 50787 1 701 . 1 . 1 159 159 ASP C C 13 175.899 0.004 . 1 . . . . . 155 ASP C . 50787 1 702 . 1 . 1 159 159 ASP CA C 13 53.052 0.100 . 1 . . . . . 155 ASP CA . 50787 1 703 . 1 . 1 159 159 ASP CB C 13 41.809 0.030 . 1 . . . . . 155 ASP CB . 50787 1 704 . 1 . 1 159 159 ASP N N 15 115.734 0.036 . 1 . . . . . 155 ASP N . 50787 1 705 . 1 . 1 160 160 ILE H H 1 8.906 0.002 . 1 . . . . . 156 ILE H . 50787 1 706 . 1 . 1 160 160 ILE C C 13 176.895 0.002 . 1 . . . . . 156 ILE C . 50787 1 707 . 1 . 1 160 160 ILE CA C 13 62.429 0.039 . 1 . . . . . 156 ILE CA . 50787 1 708 . 1 . 1 160 160 ILE CB C 13 36.618 0.033 . 1 . . . . . 156 ILE CB . 50787 1 709 . 1 . 1 160 160 ILE N N 15 120.275 0.021 . 1 . . . . . 156 ILE N . 50787 1 710 . 1 . 1 161 161 VAL H H 1 9.407 0.002 . 1 . . . . . 157 VAL H . 50787 1 711 . 1 . 1 161 161 VAL C C 13 175.110 0.004 . 1 . . . . . 157 VAL C . 50787 1 712 . 1 . 1 161 161 VAL CA C 13 60.825 0.047 . 1 . . . . . 157 VAL CA . 50787 1 713 . 1 . 1 161 161 VAL CB C 13 35.764 0.023 . 1 . . . . . 157 VAL CB . 50787 1 714 . 1 . 1 161 161 VAL N N 15 130.125 0.029 . 1 . . . . . 157 VAL N . 50787 1 715 . 1 . 1 162 162 GLU H H 1 9.027 0.001 . 1 . . . . . 158 GLU H . 50787 1 716 . 1 . 1 162 162 GLU C C 13 175.869 0.005 . 1 . . . . . 158 GLU C . 50787 1 717 . 1 . 1 162 162 GLU CA C 13 55.762 0.036 . 1 . . . . . 158 GLU CA . 50787 1 718 . 1 . 1 162 162 GLU CB C 13 31.333 0.034 . 1 . . . . . 158 GLU CB . 50787 1 719 . 1 . 1 162 162 GLU N N 15 126.232 0.030 . 1 . . . . . 158 GLU N . 50787 1 720 . 1 . 1 163 163 SER H H 1 9.374 0.002 . 1 . . . . . 159 SER H . 50787 1 721 . 1 . 1 163 163 SER C C 13 175.007 0.000 . 1 . . . . . 159 SER C . 50787 1 722 . 1 . 1 163 163 SER CA C 13 57.946 0.000 . 1 . . . . . 159 SER CA . 50787 1 723 . 1 . 1 163 163 SER CB C 13 66.801 0.000 . 1 . . . . . 159 SER CB . 50787 1 724 . 1 . 1 163 163 SER N N 15 120.835 0.032 . 1 . . . . . 159 SER N . 50787 1 725 . 1 . 1 166 166 GLY H H 1 7.631 0.001 . 1 . . . . . 162 GLY H . 50787 1 726 . 1 . 1 166 166 GLY C C 13 169.956 0.003 . 1 . . . . . 162 GLY C . 50787 1 727 . 1 . 1 166 166 GLY CA C 13 45.403 0.078 . 1 . . . . . 162 GLY CA . 50787 1 728 . 1 . 1 166 166 GLY N N 15 109.898 0.010 . 1 . . . . . 162 GLY N . 50787 1 729 . 1 . 1 167 167 VAL H H 1 8.287 0.005 . 1 . . . . . 163 VAL H . 50787 1 730 . 1 . 1 167 167 VAL C C 13 174.123 0.002 . 1 . . . . . 163 VAL C . 50787 1 731 . 1 . 1 167 167 VAL CA C 13 59.451 0.017 . 1 . . . . . 163 VAL CA . 50787 1 732 . 1 . 1 167 167 VAL CB C 13 33.617 0.062 . 1 . . . . . 163 VAL CB . 50787 1 733 . 1 . 1 167 167 VAL N N 15 115.511 0.021 . 1 . . . . . 163 VAL N . 50787 1 734 . 1 . 1 168 168 HIS H H 1 9.709 0.002 . 1 . . . . . 164 HIS H . 50787 1 735 . 1 . 1 168 168 HIS C C 13 177.166 0.022 . 1 . . . . . 164 HIS C . 50787 1 736 . 1 . 1 168 168 HIS CA C 13 53.980 0.046 . 1 . . . . . 164 HIS CA . 50787 1 737 . 1 . 1 168 168 HIS CB C 13 33.063 0.027 . 1 . . . . . 164 HIS CB . 50787 1 738 . 1 . 1 168 168 HIS N N 15 118.746 0.047 . 1 . . . . . 164 HIS N . 50787 1 739 . 1 . 1 169 169 VAL H H 1 8.316 0.001 . 1 . . . . . 165 VAL H . 50787 1 740 . 1 . 1 169 169 VAL C C 13 173.990 0.005 . 1 . . . . . 165 VAL C . 50787 1 741 . 1 . 1 169 169 VAL CA C 13 63.247 0.031 . 1 . . . . . 165 VAL CA . 50787 1 742 . 1 . 1 169 169 VAL CB C 13 35.557 0.025 . 1 . . . . . 165 VAL CB . 50787 1 743 . 1 . 1 169 169 VAL N N 15 115.768 0.024 . 1 . . . . . 165 VAL N . 50787 1 744 . 1 . 1 170 170 ILE H H 1 8.858 0.006 . 1 . . . . . 166 ILE H . 50787 1 745 . 1 . 1 170 170 ILE C C 13 173.405 0.013 . 1 . . . . . 166 ILE C . 50787 1 746 . 1 . 1 170 170 ILE CA C 13 60.306 0.038 . 1 . . . . . 166 ILE CA . 50787 1 747 . 1 . 1 170 170 ILE CB C 13 42.319 0.076 . 1 . . . . . 166 ILE CB . 50787 1 748 . 1 . 1 170 170 ILE N N 15 127.286 0.052 . 1 . . . . . 166 ILE N . 50787 1 749 . 1 . 1 171 171 LYS H H 1 8.869 0.005 . 1 . . . . . 167 LYS H . 50787 1 750 . 1 . 1 171 171 LYS C C 13 175.970 0.064 . 1 . . . . . 167 LYS C . 50787 1 751 . 1 . 1 171 171 LYS CA C 13 53.935 0.046 . 1 . . . . . 167 LYS CA . 50787 1 752 . 1 . 1 171 171 LYS CB C 13 35.223 0.070 . 1 . . . . . 167 LYS CB . 50787 1 753 . 1 . 1 171 171 LYS N N 15 125.928 0.027 . 1 . . . . . 167 LYS N . 50787 1 754 . 1 . 1 172 172 ARG H H 1 8.136 0.005 . 1 . . . . . 168 ARG H . 50787 1 755 . 1 . 1 172 172 ARG CA C 13 56.696 0.000 . 1 . . . . . 168 ARG CA . 50787 1 756 . 1 . 1 172 172 ARG CB C 13 30.068 0.000 . 1 . . . . . 168 ARG CB . 50787 1 757 . 1 . 1 172 172 ARG N N 15 128.081 0.025 . 1 . . . . . 168 ARG N . 50787 1 stop_ save_