data_27587 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27587 _Entry.Title ; Backbone 1H, 13C and 15N Chemical Shift Assignments for UBE2E1 core domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-08-24 _Entry.Accession_date 2018-08-24 _Entry.Last_release_date 2018-08-24 _Entry.Original_release_date 2018-08-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 Madhanagopal Anandapadamanaban . . . . 27587 2 Veronika Csizmok . . . . 27587 3 Alexandra Ahlner . . . . 27587 4 Maria Sunnerhagen . . . . 27587 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27587 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 368 27587 '15N chemical shifts' 123 27587 '1H chemical shifts' 123 27587 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 . . 2019-10-16 2018-08-24 update BMRB 'update entry citation' 27587 1 . . 2019-06-04 2018-08-24 original author 'original release' 27587 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5LBN 'High-resolution crystal structure of the UBC core domain of UBE2E1/UbcH6' 27587 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27587 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.RA119.008485 _Citation.PubMed_ID 31160341 _Citation.Full_citation . _Citation.Title ; E3 ubiquitin-protein ligase TRIM21-mediated lysine capture by UBE2E1 reveals substrate-targeting mode of a ubiquitin-conjugating E2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 294 _Citation.Journal_issue 30 _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 11404 _Citation.Page_last 11419 _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 Madhanagopal Anandapadamanaban . . . . 27587 1 2 Nikolaos Kyriakidis . C. . . 27587 1 3 Veronika Csizmok . . . . 27587 1 4 Amelie Wallenhammar . . . . 27587 1 5 Alexander Espinosa . . . . 27587 1 6 Alexandra Ahlner . . . . 27587 1 7 Adam Round . R. . . 27587 1 8 Jill Trewella . . . . 27587 1 9 Martin Moche . . . . 27587 1 10 Marie Wahren-Herlenius . . . . 27587 1 11 Maria Sunnerhagen . . . . 27587 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27587 _Assembly.ID 1 _Assembly.Name 'UBE2E1 core domain' _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 'UBE2E1 core domain, subunit 1' 1 $UBE2E1 A . yes native no no . . . 27587 1 2 'UBE2E1 core domain, subunit 2' 1 $UBE2E1 B . yes native no no . . . 27587 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UBE2E1 _Entity.Sf_category entity _Entity.Sf_framecode UBE2E1 _Entity.Entry_ID 27587 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name UBE2E1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SMSKNSKLLSTSAARIKQEL ADITLDPPPNCAAGPPGDNI YEWRSTILGPPGSVYEGGVF FLDITFTPEYPFFPPKVTFR TRIYHCNINSQGVISLDILL DNWSPALTISSVLLSICSLL TDCNPADPLVGSIATQYMTN RAEHDRMARQWTTRYAT ; _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 157 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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 37 SER . 27587 1 2 38 MET . 27587 1 3 39 SER . 27587 1 4 40 LYS . 27587 1 5 41 ASN . 27587 1 6 42 SER . 27587 1 7 43 LYS . 27587 1 8 44 LEU . 27587 1 9 45 LEU . 27587 1 10 46 SER . 27587 1 11 47 THR . 27587 1 12 48 SER . 27587 1 13 49 ALA . 27587 1 14 50 LYS . 27587 1 15 51 ARG . 27587 1 16 52 ILE . 27587 1 17 53 LYS . 27587 1 18 54 LYS . 27587 1 19 55 GLU . 27587 1 20 56 LEU . 27587 1 21 57 ALA . 27587 1 22 58 ASP . 27587 1 23 59 ILE . 27587 1 24 60 THR . 27587 1 25 61 LEU . 27587 1 26 62 ASP . 27587 1 27 63 PRO . 27587 1 28 64 PRO . 27587 1 29 65 PRO . 27587 1 30 66 ASN . 27587 1 31 67 CYS . 27587 1 32 68 ARG . 27587 1 33 69 ALA . 27587 1 34 70 GLY . 27587 1 35 71 PRO . 27587 1 36 72 LYS . 27587 1 37 73 GLY . 27587 1 38 74 ASP . 27587 1 39 75 ASN . 27587 1 40 76 ILE . 27587 1 41 77 TYR . 27587 1 42 78 GLU . 27587 1 43 79 TRP . 27587 1 44 80 ARG . 27587 1 45 81 SER . 27587 1 46 82 THR . 27587 1 47 83 ILE . 27587 1 48 84 LEU . 27587 1 49 85 GLY . 27587 1 50 86 PRO . 27587 1 51 87 PRO . 27587 1 52 88 GLY . 27587 1 53 89 SER . 27587 1 54 90 VAL . 27587 1 55 91 TYR . 27587 1 56 92 GLU . 27587 1 57 93 GLY . 27587 1 58 94 GLY . 27587 1 59 95 VAL . 27587 1 60 96 PHE . 27587 1 61 97 PHE . 27587 1 62 98 LEU . 27587 1 63 99 ASP . 27587 1 64 100 ILE . 27587 1 65 101 THR . 27587 1 66 102 PHE . 27587 1 67 103 THR . 27587 1 68 104 PRO . 27587 1 69 105 GLU . 27587 1 70 106 TYR . 27587 1 71 107 PRO . 27587 1 72 108 PHE . 27587 1 73 109 LYS . 27587 1 74 110 PRO . 27587 1 75 111 PRO . 27587 1 76 112 LYS . 27587 1 77 113 VAL . 27587 1 78 114 THR . 27587 1 79 115 PHE . 27587 1 80 116 ARG . 27587 1 81 117 THR . 27587 1 82 118 ARG . 27587 1 83 119 ILE . 27587 1 84 120 TYR . 27587 1 85 121 HIS . 27587 1 86 122 CYS . 27587 1 87 123 ASN . 27587 1 88 124 ILE . 27587 1 89 125 ASN . 27587 1 90 126 SER . 27587 1 91 127 GLN . 27587 1 92 128 GLY . 27587 1 93 129 VAL . 27587 1 94 130 ILE . 27587 1 95 131 SER . 27587 1 96 132 LEU . 27587 1 97 133 ASP . 27587 1 98 134 ILE . 27587 1 99 135 LEU . 27587 1 100 136 LYS . 27587 1 101 137 ASP . 27587 1 102 138 ASN . 27587 1 103 139 TRP . 27587 1 104 140 SER . 27587 1 105 141 PRO . 27587 1 106 142 ALA . 27587 1 107 143 LEU . 27587 1 108 144 THR . 27587 1 109 145 ILE . 27587 1 110 146 SER . 27587 1 111 147 LYS . 27587 1 112 148 VAL . 27587 1 113 149 LEU . 27587 1 114 150 LEU . 27587 1 115 151 SER . 27587 1 116 152 ILE . 27587 1 117 153 CYS . 27587 1 118 154 SER . 27587 1 119 155 LEU . 27587 1 120 156 LEU . 27587 1 121 157 THR . 27587 1 122 158 ASP . 27587 1 123 159 CYS . 27587 1 124 160 ASN . 27587 1 125 161 PRO . 27587 1 126 162 ALA . 27587 1 127 163 ASP . 27587 1 128 164 PRO . 27587 1 129 165 LEU . 27587 1 130 166 VAL . 27587 1 131 167 GLY . 27587 1 132 168 SER . 27587 1 133 169 ILE . 27587 1 134 170 ALA . 27587 1 135 171 THR . 27587 1 136 172 GLN . 27587 1 137 173 TYR . 27587 1 138 174 MET . 27587 1 139 175 THR . 27587 1 140 176 ASN . 27587 1 141 177 ARG . 27587 1 142 178 ALA . 27587 1 143 179 GLU . 27587 1 144 180 HIS . 27587 1 145 181 ASP . 27587 1 146 182 ARG . 27587 1 147 183 MET . 27587 1 148 184 ALA . 27587 1 149 185 ARG . 27587 1 150 186 GLN . 27587 1 151 187 TRP . 27587 1 152 188 THR . 27587 1 153 189 LYS . 27587 1 154 190 ARG . 27587 1 155 191 TYR . 27587 1 156 192 ALA . 27587 1 157 193 THR . 27587 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 . SER 1 1 27587 1 . MET 2 2 27587 1 . SER 3 3 27587 1 . LYS 4 4 27587 1 . ASN 5 5 27587 1 . SER 6 6 27587 1 . LYS 7 7 27587 1 . LEU 8 8 27587 1 . LEU 9 9 27587 1 . SER 10 10 27587 1 . THR 11 11 27587 1 . SER 12 12 27587 1 . ALA 13 13 27587 1 . LYS 14 14 27587 1 . ARG 15 15 27587 1 . ILE 16 16 27587 1 . LYS 17 17 27587 1 . LYS 18 18 27587 1 . GLU 19 19 27587 1 . LEU 20 20 27587 1 . ALA 21 21 27587 1 . ASP 22 22 27587 1 . ILE 23 23 27587 1 . THR 24 24 27587 1 . LEU 25 25 27587 1 . ASP 26 26 27587 1 . PRO 27 27 27587 1 . PRO 28 28 27587 1 . PRO 29 29 27587 1 . ASN 30 30 27587 1 . CYS 31 31 27587 1 . ARG 32 32 27587 1 . ALA 33 33 27587 1 . GLY 34 34 27587 1 . PRO 35 35 27587 1 . LYS 36 36 27587 1 . GLY 37 37 27587 1 . ASP 38 38 27587 1 . ASN 39 39 27587 1 . ILE 40 40 27587 1 . TYR 41 41 27587 1 . GLU 42 42 27587 1 . TRP 43 43 27587 1 . ARG 44 44 27587 1 . SER 45 45 27587 1 . THR 46 46 27587 1 . ILE 47 47 27587 1 . LEU 48 48 27587 1 . GLY 49 49 27587 1 . PRO 50 50 27587 1 . PRO 51 51 27587 1 . GLY 52 52 27587 1 . SER 53 53 27587 1 . VAL 54 54 27587 1 . TYR 55 55 27587 1 . GLU 56 56 27587 1 . GLY 57 57 27587 1 . GLY 58 58 27587 1 . VAL 59 59 27587 1 . PHE 60 60 27587 1 . PHE 61 61 27587 1 . LEU 62 62 27587 1 . ASP 63 63 27587 1 . ILE 64 64 27587 1 . THR 65 65 27587 1 . PHE 66 66 27587 1 . THR 67 67 27587 1 . PRO 68 68 27587 1 . GLU 69 69 27587 1 . TYR 70 70 27587 1 . PRO 71 71 27587 1 . PHE 72 72 27587 1 . LYS 73 73 27587 1 . PRO 74 74 27587 1 . PRO 75 75 27587 1 . LYS 76 76 27587 1 . VAL 77 77 27587 1 . THR 78 78 27587 1 . PHE 79 79 27587 1 . ARG 80 80 27587 1 . THR 81 81 27587 1 . ARG 82 82 27587 1 . ILE 83 83 27587 1 . TYR 84 84 27587 1 . HIS 85 85 27587 1 . CYS 86 86 27587 1 . ASN 87 87 27587 1 . ILE 88 88 27587 1 . ASN 89 89 27587 1 . SER 90 90 27587 1 . GLN 91 91 27587 1 . GLY 92 92 27587 1 . VAL 93 93 27587 1 . ILE 94 94 27587 1 . SER 95 95 27587 1 . LEU 96 96 27587 1 . ASP 97 97 27587 1 . ILE 98 98 27587 1 . LEU 99 99 27587 1 . LYS 100 100 27587 1 . ASP 101 101 27587 1 . ASN 102 102 27587 1 . TRP 103 103 27587 1 . SER 104 104 27587 1 . PRO 105 105 27587 1 . ALA 106 106 27587 1 . LEU 107 107 27587 1 . THR 108 108 27587 1 . ILE 109 109 27587 1 . SER 110 110 27587 1 . LYS 111 111 27587 1 . VAL 112 112 27587 1 . LEU 113 113 27587 1 . LEU 114 114 27587 1 . SER 115 115 27587 1 . ILE 116 116 27587 1 . CYS 117 117 27587 1 . SER 118 118 27587 1 . LEU 119 119 27587 1 . LEU 120 120 27587 1 . THR 121 121 27587 1 . ASP 122 122 27587 1 . CYS 123 123 27587 1 . ASN 124 124 27587 1 . PRO 125 125 27587 1 . ALA 126 126 27587 1 . ASP 127 127 27587 1 . PRO 128 128 27587 1 . LEU 129 129 27587 1 . VAL 130 130 27587 1 . GLY 131 131 27587 1 . SER 132 132 27587 1 . ILE 133 133 27587 1 . ALA 134 134 27587 1 . THR 135 135 27587 1 . GLN 136 136 27587 1 . TYR 137 137 27587 1 . MET 138 138 27587 1 . THR 139 139 27587 1 . ASN 140 140 27587 1 . ARG 141 141 27587 1 . ALA 142 142 27587 1 . GLU 143 143 27587 1 . HIS 144 144 27587 1 . ASP 145 145 27587 1 . ARG 146 146 27587 1 . MET 147 147 27587 1 . ALA 148 148 27587 1 . ARG 149 149 27587 1 . GLN 150 150 27587 1 . TRP 151 151 27587 1 . THR 152 152 27587 1 . LYS 153 153 27587 1 . ARG 154 154 27587 1 . TYR 155 155 27587 1 . ALA 156 156 27587 1 . THR 157 157 27587 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27587 _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 $UBE2E1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27587 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27587 _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 $UBE2E1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28b . . . 27587 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27587 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 UBE2E1 '[U-100% 13C; U-100% 15N]' . . 1 $UBE2E1 . . 0.4 . . mM . . . . 27587 1 2 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 27587 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27587 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . mM . . . . 27587 1 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 27587 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 27587 _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' 0.25 . M 27587 1 pH 8.0 . pH 27587 1 pressure 1 . atm 27587 1 temperature 303.73 . K 27587 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27587 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27587 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27587 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27587 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27587 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 27587 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27587 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 27587 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27587 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27587 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27587 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27587 _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 water protons . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27587 1 H 1 water protons . . . . ppm 4.70 internal direct 1.000000000 . . . . . 27587 1 N 15 water protons . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27587 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27587 _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 $chemical_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' . . . 27587 1 2 '3D HNCA' . . . 27587 1 3 '3D HNCO' . . . 27587 1 4 '3D HNCACB' . . . 27587 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 13 13 ALA H H 1 7.932 0.039 . 1 . . . . . 49 ALA H . 27587 1 2 . 1 1 13 13 ALA C C 13 179.820 0.000 . 1 . . . . . 49 ALA C . 27587 1 3 . 1 1 13 13 ALA CA C 13 56.089 0.004 . 1 . . . . . 49 ALA CA . 27587 1 4 . 1 1 13 13 ALA CB C 13 18.389 0.000 . 1 . . . . . 49 ALA CB . 27587 1 5 . 1 1 13 13 ALA N N 15 125.150 0.003 . 1 . . . . . 49 ALA N . 27587 1 6 . 1 1 14 14 LYS H H 1 7.969 0.027 . 1 . . . . . 50 LYS H . 27587 1 7 . 1 1 14 14 LYS C C 13 179.723 0.000 . 1 . . . . . 50 LYS C . 27587 1 8 . 1 1 14 14 LYS CA C 13 59.589 0.136 . 1 . . . . . 50 LYS CA . 27587 1 9 . 1 1 14 14 LYS CB C 13 32.618 0.000 . 1 . . . . . 50 LYS CB . 27587 1 10 . 1 1 14 14 LYS N N 15 116.457 0.054 . 1 . . . . . 50 LYS N . 27587 1 11 . 1 1 15 15 ARG H H 1 7.573 0.027 . 1 . . . . . 51 ARG H . 27587 1 12 . 1 1 15 15 ARG C C 13 177.849 0.000 . 1 . . . . . 51 ARG C . 27587 1 13 . 1 1 15 15 ARG CA C 13 57.977 0.039 . 1 . . . . . 51 ARG CA . 27587 1 14 . 1 1 15 15 ARG CB C 13 29.054 0.000 . 1 . . . . . 51 ARG CB . 27587 1 15 . 1 1 15 15 ARG N N 15 120.474 0.038 . 1 . . . . . 51 ARG N . 27587 1 16 . 1 1 16 16 ILE H H 1 8.564 0.035 . 1 . . . . . 52 ILE H . 27587 1 17 . 1 1 16 16 ILE C C 13 178.200 0.000 . 1 . . . . . 52 ILE C . 27587 1 18 . 1 1 16 16 ILE CA C 13 66.423 0.058 . 1 . . . . . 52 ILE CA . 27587 1 19 . 1 1 16 16 ILE N N 15 121.131 0.032 . 1 . . . . . 52 ILE N . 27587 1 20 . 1 1 17 17 LYS H H 1 8.404 0.036 . 1 . . . . . 53 GLN H . 27587 1 21 . 1 1 17 17 LYS C C 13 179.215 0.000 . 1 . . . . . 53 GLN C . 27587 1 22 . 1 1 17 17 LYS CA C 13 59.710 0.065 . 1 . . . . . 53 GLN CA . 27587 1 23 . 1 1 17 17 LYS CB C 13 28.453 0.000 . 1 . . . . . 53 GLN CB . 27587 1 24 . 1 1 17 17 LYS N N 15 117.737 0.036 . 1 . . . . . 53 GLN N . 27587 1 25 . 1 1 18 18 LYS H H 1 7.717 0.031 . 1 . . . . . 54 LYS H . 27587 1 26 . 1 1 18 18 LYS C C 13 178.693 0.000 . 1 . . . . . 54 LYS C . 27587 1 27 . 1 1 18 18 LYS CA C 13 59.550 0.088 . 1 . . . . . 54 LYS CA . 27587 1 28 . 1 1 18 18 LYS N N 15 122.705 0.040 . 1 . . . . . 54 LYS N . 27587 1 29 . 1 1 19 19 GLU H H 1 8.421 0.033 . 1 . . . . . 55 GLU H . 27587 1 30 . 1 1 19 19 GLU C C 13 179.982 0.000 . 1 . . . . . 55 GLU C . 27587 1 31 . 1 1 19 19 GLU CA C 13 61.131 0.109 . 1 . . . . . 55 GLU CA . 27587 1 32 . 1 1 19 19 GLU CB C 13 30.150 0.000 . 1 . . . . . 55 GLU CB . 27587 1 33 . 1 1 19 19 GLU N N 15 119.729 0.017 . 1 . . . . . 55 GLU N . 27587 1 34 . 1 1 20 20 LEU H H 1 8.956 0.040 . 1 . . . . . 56 LEU H . 27587 1 35 . 1 1 20 20 LEU C C 13 179.571 0.000 . 1 . . . . . 56 LEU C . 27587 1 36 . 1 1 20 20 LEU CA C 13 57.082 0.139 . 1 . . . . . 56 LEU CA . 27587 1 37 . 1 1 20 20 LEU CB C 13 41.204 0.000 . 1 . . . . . 56 LEU CB . 27587 1 38 . 1 1 20 20 LEU N N 15 120.224 0.058 . 1 . . . . . 56 LEU N . 27587 1 39 . 1 1 21 21 ALA H H 1 8.086 0.033 . 1 . . . . . 57 ALA H . 27587 1 40 . 1 1 21 21 ALA C C 13 180.592 0.000 . 1 . . . . . 57 ALA C . 27587 1 41 . 1 1 21 21 ALA CA C 13 55.630 0.045 . 1 . . . . . 57 ALA CA . 27587 1 42 . 1 1 21 21 ALA CB C 13 17.645 0.000 . 1 . . . . . 57 ALA CB . 27587 1 43 . 1 1 21 21 ALA N N 15 125.696 0.042 . 1 . . . . . 57 ALA N . 27587 1 44 . 1 1 22 22 ASP H H 1 8.221 0.029 . 1 . . . . . 58 ASP H . 27587 1 45 . 1 1 22 22 ASP C C 13 178.852 0.000 . 1 . . . . . 58 ASP C . 27587 1 46 . 1 1 22 22 ASP CA C 13 57.698 0.072 . 1 . . . . . 58 ASP CA . 27587 1 47 . 1 1 22 22 ASP CB C 13 40.657 0.000 . 1 . . . . . 58 ASP CB . 27587 1 48 . 1 1 22 22 ASP N N 15 118.842 0.022 . 1 . . . . . 58 ASP N . 27587 1 49 . 1 1 23 23 ILE H H 1 8.601 0.035 . 1 . . . . . 59 ILE H . 27587 1 50 . 1 1 23 23 ILE C C 13 176.237 0.000 . 1 . . . . . 59 ILE C . 27587 1 51 . 1 1 23 23 ILE CA C 13 64.176 0.058 . 1 . . . . . 59 ILE CA . 27587 1 52 . 1 1 23 23 ILE CB C 13 38.267 0.000 . 1 . . . . . 59 ILE CB . 27587 1 53 . 1 1 23 23 ILE N N 15 120.052 0.037 . 1 . . . . . 59 ILE N . 27587 1 54 . 1 1 24 24 THR H H 1 7.752 0.033 . 1 . . . . . 60 THR H . 27587 1 55 . 1 1 24 24 THR C C 13 175.879 0.000 . 1 . . . . . 60 THR C . 27587 1 56 . 1 1 24 24 THR CA C 13 65.884 0.086 . 1 . . . . . 60 THR CA . 27587 1 57 . 1 1 24 24 THR CB C 13 68.933 0.000 . 1 . . . . . 60 THR CB . 27587 1 58 . 1 1 24 24 THR N N 15 117.050 0.044 . 1 . . . . . 60 THR N . 27587 1 59 . 1 1 25 25 LEU H H 1 7.385 0.029 . 1 . . . . . 61 LEU H . 27587 1 60 . 1 1 25 25 LEU C C 13 177.280 0.000 . 1 . . . . . 61 LEU C . 27587 1 61 . 1 1 25 25 LEU CA C 13 56.974 0.097 . 1 . . . . . 61 LEU CA . 27587 1 62 . 1 1 25 25 LEU CB C 13 43.120 0.061 . 1 . . . . . 61 LEU CB . 27587 1 63 . 1 1 25 25 LEU N N 15 121.153 0.038 . 1 . . . . . 61 LEU N . 27587 1 64 . 1 1 26 26 ASP H H 1 7.859 0.028 . 1 . . . . . 62 ASP H . 27587 1 65 . 1 1 26 26 ASP CA C 13 51.752 0.000 . 1 . . . . . 62 ASP CA . 27587 1 66 . 1 1 26 26 ASP CB C 13 41.601 0.000 . 1 . . . . . 62 ASP CB . 27587 1 67 . 1 1 26 26 ASP N N 15 116.553 0.046 . 1 . . . . . 62 ASP N . 27587 1 68 . 1 1 29 29 PRO C C 13 177.596 0.000 . 1 . . . . . 65 PRO C . 27587 1 69 . 1 1 29 29 PRO CA C 13 63.876 0.000 . 1 . . . . . 65 PRO CA . 27587 1 70 . 1 1 30 30 ASN H H 1 8.695 0.035 . 1 . . . . . 66 ASN H . 27587 1 71 . 1 1 30 30 ASN C C 13 174.124 0.000 . 1 . . . . . 66 ASN C . 27587 1 72 . 1 1 30 30 ASN CA C 13 55.593 0.026 . 1 . . . . . 66 ASN CA . 27587 1 73 . 1 1 30 30 ASN N N 15 114.166 0.019 . 1 . . . . . 66 ASN N . 27587 1 74 . 1 1 31 31 CYS H H 1 7.721 0.033 . 1 . . . . . 67 CYS H . 27587 1 75 . 1 1 31 31 CYS C C 13 173.920 0.000 . 1 . . . . . 67 CYS C . 27587 1 76 . 1 1 31 31 CYS CA C 13 57.924 0.042 . 1 . . . . . 67 CYS CA . 27587 1 77 . 1 1 31 31 CYS CB C 13 31.926 0.000 . 1 . . . . . 67 CYS CB . 27587 1 78 . 1 1 31 31 CYS N N 15 115.267 0.031 . 1 . . . . . 67 CYS N . 27587 1 79 . 1 1 32 32 ARG H H 1 8.393 0.028 . 1 . . . . . 68 ARG H . 27587 1 80 . 1 1 32 32 ARG C C 13 176.053 0.000 . 1 . . . . . 68 ARG C . 27587 1 81 . 1 1 32 32 ARG CA C 13 54.725 0.036 . 1 . . . . . 68 ARG CA . 27587 1 82 . 1 1 32 32 ARG CB C 13 34.267 0.000 . 1 . . . . . 68 ARG CB . 27587 1 83 . 1 1 32 32 ARG N N 15 120.280 0.028 . 1 . . . . . 68 ARG N . 27587 1 84 . 1 1 33 33 ALA H H 1 8.639 0.034 . 1 . . . . . 69 ALA H . 27587 1 85 . 1 1 33 33 ALA C C 13 174.402 0.000 . 1 . . . . . 69 ALA C . 27587 1 86 . 1 1 33 33 ALA CA C 13 52.251 0.037 . 1 . . . . . 69 ALA CA . 27587 1 87 . 1 1 33 33 ALA CB C 13 23.219 0.000 . 1 . . . . . 69 ALA CB . 27587 1 88 . 1 1 33 33 ALA N N 15 124.594 0.047 . 1 . . . . . 69 ALA N . 27587 1 89 . 1 1 34 34 GLY H H 1 7.945 0.029 . 1 . . . . . 70 GLY H . 27587 1 90 . 1 1 34 34 GLY CA C 13 44.964 0.020 . 1 . . . . . 70 GLY CA . 27587 1 91 . 1 1 34 34 GLY N N 15 104.553 0.028 . 1 . . . . . 70 GLY N . 27587 1 92 . 1 1 35 35 PRO C C 13 176.902 0.000 . 1 . . . . . 71 PRO C . 27587 1 93 . 1 1 35 35 PRO CA C 13 62.970 0.000 . 1 . . . . . 71 PRO CA . 27587 1 94 . 1 1 35 35 PRO CB C 13 31.878 0.000 . 1 . . . . . 71 PRO CB . 27587 1 95 . 1 1 36 36 LYS H H 1 8.867 0.032 . 1 . . . . . 72 LYS CA . 27587 1 96 . 1 1 36 36 LYS CA C 13 58.371 0.030 . 1 . . . . . 72 LYS CA . 27587 1 97 . 1 1 36 36 LYS CB C 13 33.057 0.000 . 1 . . . . . 72 LYS CB . 27587 1 98 . 1 1 36 36 LYS N N 15 124.430 0.057 . 1 . . . . . 72 LYS N . 27587 1 99 . 1 1 40 40 ILE C C 13 174.258 0.000 . 1 . . . . . 76 ILE C . 27587 1 100 . 1 1 40 40 ILE CA C 13 59.629 0.000 . 1 . . . . . 76 ILE CA . 27587 1 101 . 1 1 41 41 TYR H H 1 8.011 0.033 . 1 . . . . . 77 TYR H . 27587 1 102 . 1 1 41 41 TYR C C 13 175.353 0.000 . 1 . . . . . 77 TYR C . 27587 1 103 . 1 1 41 41 TYR CA C 13 60.394 0.081 . 1 . . . . . 77 TYR CA . 27587 1 104 . 1 1 41 41 TYR CB C 13 37.320 0.027 . 1 . . . . . 77 TYR CB . 27587 1 105 . 1 1 41 41 TYR N N 15 115.041 0.035 . 1 . . . . . 77 TYR N . 27587 1 106 . 1 1 42 42 GLU H H 1 7.661 0.029 . 1 . . . . . 78 GLU H . 27587 1 107 . 1 1 42 42 GLU C C 13 174.661 0.000 . 1 . . . . . 78 GLU C . 27587 1 108 . 1 1 42 42 GLU CA C 13 55.554 0.071 . 1 . . . . . 78 GLU CA . 27587 1 109 . 1 1 42 42 GLU CB C 13 32.154 0.000 . 1 . . . . . 78 GLU CB . 27587 1 110 . 1 1 42 42 GLU N N 15 117.687 0.045 . 1 . . . . . 78 GLU N . 27587 1 111 . 1 1 43 43 TRP H H 1 9.734 0.028 . 1 . . . . . 79 TRP H . 27587 1 112 . 1 1 43 43 TRP C C 13 176.262 0.000 . 1 . . . . . 79 TRP C . 27587 1 113 . 1 1 43 43 TRP CA C 13 54.868 0.159 . 1 . . . . . 79 TRP CA . 27587 1 114 . 1 1 43 43 TRP CB C 13 33.443 0.000 . 1 . . . . . 79 TRP CB . 27587 1 115 . 1 1 43 43 TRP N N 15 124.216 0.024 . 1 . . . . . 79 TRP N . 27587 1 116 . 1 1 44 44 ARG H H 1 8.918 0.030 . 1 . . . . . 80 ARG H . 27587 1 117 . 1 1 44 44 ARG C C 13 175.495 0.000 . 1 . . . . . 80 ARG C . 27587 1 118 . 1 1 44 44 ARG CA C 13 54.175 0.060 . 1 . . . . . 80 ARG CA . 27587 1 119 . 1 1 44 44 ARG CB C 13 33.995 0.008 . 1 . . . . . 80 ARG CB . 27587 1 120 . 1 1 44 44 ARG N N 15 120.034 0.033 . 1 . . . . . 80 ARG N . 27587 1 121 . 1 1 45 45 SER H H 1 8.951 0.025 . 1 . . . . . 81 SER H . 27587 1 122 . 1 1 45 45 SER C C 13 173.377 0.000 . 1 . . . . . 81 SER C . 27587 1 123 . 1 1 45 45 SER CA C 13 56.094 0.048 . 1 . . . . . 81 SER CA . 27587 1 124 . 1 1 45 45 SER CB C 13 66.725 0.064 . 1 . . . . . 81 SER CB . 27587 1 125 . 1 1 45 45 SER N N 15 117.565 0.054 . 1 . . . . . 81 SER N . 27587 1 126 . 1 1 46 46 THR H H 1 8.453 0.026 . 1 . . . . . 82 THR H . 27587 1 127 . 1 1 46 46 THR C C 13 174.011 0.000 . 1 . . . . . 82 THR C . 27587 1 128 . 1 1 46 46 THR CA C 13 60.791 0.091 . 1 . . . . . 82 THR CA . 27587 1 129 . 1 1 46 46 THR CB C 13 71.160 0.071 . 1 . . . . . 82 THR CB . 27587 1 130 . 1 1 46 46 THR N N 15 120.767 0.041 . 1 . . . . . 82 THR N . 27587 1 131 . 1 1 47 47 ILE H H 1 9.248 0.029 . 1 . . . . . 83 ILE H . 27587 1 132 . 1 1 47 47 ILE C C 13 175.353 0.000 . 1 . . . . . 83 ILE C . 27587 1 133 . 1 1 47 47 ILE CA C 13 60.054 0.021 . 1 . . . . . 83 ILE CA . 27587 1 134 . 1 1 47 47 ILE CB C 13 42.308 0.000 . 1 . . . . . 83 ILE CB . 27587 1 135 . 1 1 47 47 ILE N N 15 125.228 0.024 . 1 . . . . . 83 ILE N . 27587 1 136 . 1 1 48 48 LEU H H 1 8.442 0.031 . 1 . . . . . 84 LEU H . 27587 1 137 . 1 1 48 48 LEU C C 13 177.696 0.000 . 1 . . . . . 84 LEU C . 27587 1 138 . 1 1 48 48 LEU CA C 13 53.237 0.073 . 1 . . . . . 84 LEU CA . 27587 1 139 . 1 1 48 48 LEU CB C 13 41.352 0.031 . 1 . . . . . 84 LEU CB . 27587 1 140 . 1 1 48 48 LEU N N 15 126.378 0.043 . 1 . . . . . 84 LEU N . 27587 1 141 . 1 1 49 49 GLY H H 1 8.862 0.028 . 1 . . . . . 85 GLY H . 27587 1 142 . 1 1 49 49 GLY CA C 13 44.213 0.035 . 1 . . . . . 85 GLY CA . 27587 1 143 . 1 1 49 49 GLY N N 15 108.311 0.037 . 1 . . . . . 85 GLY N . 27587 1 144 . 1 1 51 51 PRO C C 13 177.723 0.000 . 1 . . . . . 87 PRO C . 27587 1 145 . 1 1 51 51 PRO CA C 13 64.063 0.026 . 1 . . . . . 87 PRO CA . 27587 1 146 . 1 1 52 52 GLY H H 1 9.341 0.031 . 1 . . . . . 88 GLY H . 27587 1 147 . 1 1 52 52 GLY C C 13 173.904 0.000 . 1 . . . . . 88 GLY C . 27587 1 148 . 1 1 52 52 GLY CA C 13 45.604 0.056 . 1 . . . . . 88 GLY CA . 27587 1 149 . 1 1 52 52 GLY N N 15 113.762 0.067 . 1 . . . . . 88 GLY N . 27587 1 150 . 1 1 53 53 SER H H 1 7.996 0.035 . 1 . . . . . 89 SER H . 27587 1 151 . 1 1 53 53 SER C C 13 176.901 0.000 . 1 . . . . . 89 SER C . 27587 1 152 . 1 1 53 53 SER CA C 13 57.781 0.014 . 1 . . . . . 89 SER CA . 27587 1 153 . 1 1 53 53 SER CB C 13 67.842 0.000 . 1 . . . . . 89 SER CB . 27587 1 154 . 1 1 53 53 SER N N 15 115.670 0.043 . 1 . . . . . 89 SER N . 27587 1 155 . 1 1 54 54 VAL H H 1 8.508 0.031 . 1 . . . . . 90 VAL H . 27587 1 156 . 1 1 54 54 VAL C C 13 174.932 0.000 . 1 . . . . . 90 VAL C . 27587 1 157 . 1 1 54 54 VAL CA C 13 63.395 0.128 . 1 . . . . . 90 VAL CA . 27587 1 158 . 1 1 54 54 VAL N N 15 114.269 0.053 . 1 . . . . . 90 VAL N . 27587 1 159 . 1 1 55 55 TYR H H 1 7.319 0.030 . 1 . . . . . 91 TYR H . 27587 1 160 . 1 1 55 55 TYR C C 13 175.603 0.000 . 1 . . . . . 91 TYR C . 27587 1 161 . 1 1 55 55 TYR CA C 13 56.243 0.100 . 1 . . . . . 91 TYR CA . 27587 1 162 . 1 1 55 55 TYR CB C 13 38.911 0.000 . 1 . . . . . 91 TYR CB . 27587 1 163 . 1 1 55 55 TYR N N 15 118.589 0.030 . 1 . . . . . 91 TYR N . 27587 1 164 . 1 1 56 56 GLU H H 1 7.366 0.031 . 1 . . . . . 92 GLU H . 27587 1 165 . 1 1 56 56 GLU C C 13 176.925 0.000 . 1 . . . . . 92 GLU C . 27587 1 166 . 1 1 56 56 GLU CA C 13 58.187 0.078 . 1 . . . . . 92 GLU CA . 27587 1 167 . 1 1 56 56 GLU CB C 13 29.837 0.000 . 1 . . . . . 92 GLU CB . 27587 1 168 . 1 1 56 56 GLU N N 15 122.936 0.016 . 1 . . . . . 92 GLU N . 27587 1 169 . 1 1 57 57 GLY H H 1 9.290 0.037 . 1 . . . . . 93 GLY H . 27587 1 170 . 1 1 57 57 GLY C C 13 174.379 0.000 . 1 . . . . . 93 GLY C . 27587 1 171 . 1 1 57 57 GLY CA C 13 45.161 0.070 . 1 . . . . . 93 GLY CA . 27587 1 172 . 1 1 57 57 GLY N N 15 116.069 0.032 . 1 . . . . . 93 GLY N . 27587 1 173 . 1 1 58 58 GLY H H 1 8.319 0.033 . 1 . . . . . 94 GLY H . 27587 1 174 . 1 1 58 58 GLY C C 13 172.891 0.000 . 1 . . . . . 94 GLY C . 27587 1 175 . 1 1 58 58 GLY CA C 13 45.017 0.053 . 1 . . . . . 94 GLY CA . 27587 1 176 . 1 1 58 58 GLY N N 15 106.956 0.022 . 1 . . . . . 94 GLY N . 27587 1 177 . 1 1 59 59 VAL H H 1 8.632 0.036 . 1 . . . . . 95 VAL H . 27587 1 178 . 1 1 59 59 VAL C C 13 173.276 0.000 . 1 . . . . . 95 VAL C . 27587 1 179 . 1 1 59 59 VAL CA C 13 62.308 0.094 . 1 . . . . . 95 VAL CA . 27587 1 180 . 1 1 59 59 VAL CB C 13 32.807 0.016 . 1 . . . . . 95 VAL CB . 27587 1 181 . 1 1 59 59 VAL N N 15 125.997 0.054 . 1 . . . . . 95 VAL N . 27587 1 182 . 1 1 60 60 PHE H H 1 8.703 0.025 . 1 . . . . . 96 PHE H . 27587 1 183 . 1 1 60 60 PHE C C 13 174.166 0.000 . 1 . . . . . 96 PHE C . 27587 1 184 . 1 1 60 60 PHE CA C 13 56.164 0.081 . 1 . . . . . 96 PHE CA . 27587 1 185 . 1 1 60 60 PHE CB C 13 41.173 0.000 . 1 . . . . . 96 PHE CB . 27587 1 186 . 1 1 60 60 PHE N N 15 123.974 0.037 . 1 . . . . . 96 PHE N . 27587 1 187 . 1 1 61 61 PHE H H 1 8.983 0.032 . 1 . . . . . 97 PHE H . 27587 1 188 . 1 1 61 61 PHE C C 13 175.699 0.000 . 1 . . . . . 97 PHE C . 27587 1 189 . 1 1 61 61 PHE CA C 13 56.213 0.088 . 1 . . . . . 97 PHE CA . 27587 1 190 . 1 1 61 61 PHE CB C 13 41.204 0.000 . 1 . . . . . 97 PHE CB . 27587 1 191 . 1 1 61 61 PHE N N 15 120.113 0.033 . 1 . . . . . 97 PHE N . 27587 1 192 . 1 1 62 62 LEU H H 1 9.138 0.032 . 1 . . . . . 98 LEU H . 27587 1 193 . 1 1 62 62 LEU C C 13 176.103 0.000 . 1 . . . . . 98 LEU C . 27587 1 194 . 1 1 62 62 LEU CA C 13 54.612 0.040 . 1 . . . . . 98 LEU CA . 27587 1 195 . 1 1 62 62 LEU CB C 13 45.053 0.034 . 1 . . . . . 98 LEU CB . 27587 1 196 . 1 1 62 62 LEU N N 15 121.185 0.022 . 1 . . . . . 98 LEU N . 27587 1 197 . 1 1 63 63 ASP H H 1 8.883 0.027 . 1 . . . . . 99 ASP H . 27587 1 198 . 1 1 63 63 ASP C C 13 175.233 0.000 . 1 . . . . . 99 ASP C . 27587 1 199 . 1 1 63 63 ASP CA C 13 54.007 0.074 . 1 . . . . . 99 ASP CA . 27587 1 200 . 1 1 63 63 ASP CB C 13 43.373 0.020 . 1 . . . . . 99 ASP CB . 27587 1 201 . 1 1 63 63 ASP N N 15 122.404 0.047 . 1 . . . . . 99 ASP N . 27587 1 202 . 1 1 64 64 ILE H H 1 8.150 0.025 . 1 . . . . . 100 ILE H . 27587 1 203 . 1 1 64 64 ILE C C 13 174.353 0.000 . 1 . . . . . 100 ILE C . 27587 1 204 . 1 1 64 64 ILE CA C 13 60.056 0.099 . 1 . . . . . 100 ILE CA . 27587 1 205 . 1 1 64 64 ILE CB C 13 41.698 0.082 . 1 . . . . . 100 ILE CB . 27587 1 206 . 1 1 64 64 ILE N N 15 121.912 0.059 . 1 . . . . . 100 ILE N . 27587 1 207 . 1 1 65 65 THR H H 1 9.018 0.029 . 1 . . . . . 101 THR H . 27587 1 208 . 1 1 65 65 THR C C 13 173.757 0.000 . 1 . . . . . 101 THR C . 27587 1 209 . 1 1 65 65 THR CA C 13 61.338 0.079 . 1 . . . . . 101 THR CA . 27587 1 210 . 1 1 65 65 THR CB C 13 71.341 0.000 . 1 . . . . . 101 THR CB . 27587 1 211 . 1 1 65 65 THR N N 15 124.554 0.031 . 1 . . . . . 101 THR N . 27587 1 212 . 1 1 66 66 PHE H H 1 9.277 0.029 . 1 . . . . . 102 PHE H . 27587 1 213 . 1 1 66 66 PHE C C 13 174.668 0.000 . 1 . . . . . 102 PHE C . 27587 1 214 . 1 1 66 66 PHE CA C 13 56.973 0.053 . 1 . . . . . 102 PHE CA . 27587 1 215 . 1 1 66 66 PHE CB C 13 42.084 0.165 . 1 . . . . . 102 PHE CB . 27587 1 216 . 1 1 66 66 PHE N N 15 126.235 0.036 . 1 . . . . . 102 PHE N . 27587 1 217 . 1 1 67 67 THR H H 1 7.814 0.032 . 1 . . . . . 103 THR H . 27587 1 218 . 1 1 67 67 THR CA C 13 59.437 0.074 . 1 . . . . . 103 THR CA . 27587 1 219 . 1 1 67 67 THR CB C 13 69.191 0.000 . 1 . . . . . 103 THR CB . 27587 1 220 . 1 1 67 67 THR N N 15 111.378 0.031 . 1 . . . . . 103 THR N . 27587 1 221 . 1 1 69 69 GLU C C 13 176.774 0.000 . 1 . . . . . 105 GLU C . 27587 1 222 . 1 1 69 69 GLU CA C 13 56.645 0.000 . 1 . . . . . 105 GLU CA . 27587 1 223 . 1 1 70 70 TYR H H 1 8.181 0.033 . 1 . . . . . 106 TYR H . 27587 1 224 . 1 1 70 70 TYR CA C 13 58.874 0.061 . 1 . . . . . 106 TYR CA . 27587 1 225 . 1 1 70 70 TYR CB C 13 39.471 0.000 . 1 . . . . . 106 TYR CB . 27587 1 226 . 1 1 70 70 TYR N N 15 125.630 0.022 . 1 . . . . . 106 TYR N . 27587 1 227 . 1 1 71 71 PRO C C 13 174.796 0.000 . 1 . . . . . 107 PRO C . 27587 1 228 . 1 1 71 71 PRO CA C 13 63.305 0.081 . 1 . . . . . 107 PRO CA . 27587 1 229 . 1 1 72 72 PHE H H 1 8.930 0.029 . 1 . . . . . 108 PHE H . 27587 1 230 . 1 1 72 72 PHE C C 13 175.631 0.000 . 1 . . . . . 108 PHE C . 27587 1 231 . 1 1 72 72 PHE CA C 13 60.781 0.068 . 1 . . . . . 108 PHE CA . 27587 1 232 . 1 1 72 72 PHE CB C 13 38.275 0.000 . 1 . . . . . 108 PHE CB . 27587 1 233 . 1 1 72 72 PHE N N 15 125.461 0.046 . 1 . . . . . 108 PHE N . 27587 1 234 . 1 1 73 73 LYS H H 1 7.030 0.031 . 1 . . . . . 109 LYS H . 27587 1 235 . 1 1 73 73 LYS CA C 13 51.997 0.052 . 1 . . . . . 109 LYS CA . 27587 1 236 . 1 1 73 73 LYS CB C 13 34.657 0.000 . 1 . . . . . 109 LYS CB . 27587 1 237 . 1 1 73 73 LYS N N 15 118.236 0.032 . 1 . . . . . 109 LYS N . 27587 1 238 . 1 1 75 75 PRO C C 13 174.608 0.000 . 1 . . . . . 111 PRO C . 27587 1 239 . 1 1 75 75 PRO CA C 13 61.500 0.000 . 1 . . . . . 111 PRO CA . 27587 1 240 . 1 1 76 76 LYS H H 1 8.373 0.027 . 1 . . . . . 112 LYS C . 27587 1 241 . 1 1 76 76 LYS C C 13 175.954 0.000 . 1 . . . . . 112 LYS C . 27587 1 242 . 1 1 76 76 LYS CA C 13 55.189 0.097 . 1 . . . . . 112 LYS CA . 27587 1 243 . 1 1 76 76 LYS CB C 13 33.055 0.000 . 1 . . . . . 112 LYS CB . 27587 1 244 . 1 1 76 76 LYS N N 15 120.688 0.023 . 1 . . . . . 112 LYS N . 27587 1 245 . 1 1 77 77 VAL H H 1 8.701 0.037 . 1 . . . . . 113 VAL H . 27587 1 246 . 1 1 77 77 VAL C C 13 174.253 0.000 . 1 . . . . . 113 VAL C . 27587 1 247 . 1 1 77 77 VAL CA C 13 61.005 0.052 . 1 . . . . . 113 VAL CA . 27587 1 248 . 1 1 77 77 VAL CB C 13 33.432 0.167 . 1 . . . . . 113 VAL CB . 27587 1 249 . 1 1 77 77 VAL N N 15 128.382 0.033 . 1 . . . . . 113 VAL N . 27587 1 250 . 1 1 78 78 THR H H 1 8.740 0.028 . 1 . . . . . 114 THR H . 27587 1 251 . 1 1 78 78 THR C C 13 174.498 0.000 . 1 . . . . . 114 THR C . 27587 1 252 . 1 1 78 78 THR CA C 13 60.169 0.087 . 1 . . . . . 114 THR CA . 27587 1 253 . 1 1 78 78 THR CB C 13 71.794 0.041 . 1 . . . . . 114 THR CB . 27587 1 254 . 1 1 78 78 THR N N 15 119.932 0.049 . 1 . . . . . 114 THR N . 27587 1 255 . 1 1 79 79 PHE H H 1 10.208 0.028 . 1 . . . . . 115 PHE H . 27587 1 256 . 1 1 79 79 PHE C C 13 176.083 0.000 . 1 . . . . . 115 PHE C . 27587 1 257 . 1 1 79 79 PHE CA C 13 59.571 0.049 . 1 . . . . . 115 PHE CA . 27587 1 258 . 1 1 79 79 PHE CB C 13 39.994 0.033 . 1 . . . . . 115 PHE CB . 27587 1 259 . 1 1 79 79 PHE N N 15 128.772 0.047 . 1 . . . . . 115 PHE N . 27587 1 260 . 1 1 80 80 ARG H H 1 9.196 0.034 . 1 . . . . . 116 ARG H . 27587 1 261 . 1 1 80 80 ARG C C 13 176.738 0.000 . 1 . . . . . 116 ARG C . 27587 1 262 . 1 1 80 80 ARG CA C 13 55.977 0.093 . 1 . . . . . 116 ARG CA . 27587 1 263 . 1 1 80 80 ARG CB C 13 30.561 0.124 . 1 . . . . . 116 ARG CB . 27587 1 264 . 1 1 80 80 ARG N N 15 124.479 0.024 . 1 . . . . . 116 ARG N . 27587 1 265 . 1 1 81 81 THR H H 1 7.319 0.029 . 1 . . . . . 117 THR H . 27587 1 266 . 1 1 81 81 THR C C 13 173.763 0.000 . 1 . . . . . 117 THR C . 27587 1 267 . 1 1 81 81 THR CA C 13 63.239 0.081 . 1 . . . . . 117 THR CA . 27587 1 268 . 1 1 81 81 THR CB C 13 71.749 0.046 . 1 . . . . . 117 THR CB . 27587 1 269 . 1 1 81 81 THR N N 15 118.585 0.028 . 1 . . . . . 117 THR N . 27587 1 270 . 1 1 82 82 ARG H H 1 8.647 0.034 . 1 . . . . . 118 ARG H . 27587 1 271 . 1 1 82 82 ARG C C 13 175.074 0.000 . 1 . . . . . 118 ARG C . 27587 1 272 . 1 1 82 82 ARG CA C 13 57.493 0.053 . 1 . . . . . 118 ARG CA . 27587 1 273 . 1 1 82 82 ARG CB C 13 30.483 0.018 . 1 . . . . . 118 ARG CB . 27587 1 274 . 1 1 82 82 ARG N N 15 128.185 0.028 . 1 . . . . . 118 ARG N . 27587 1 275 . 1 1 83 83 ILE H H 1 8.323 0.028 . 1 . . . . . 119 ILE H . 27587 1 276 . 1 1 83 83 ILE C C 13 171.074 0.000 . 1 . . . . . 119 ILE C . 27587 1 277 . 1 1 83 83 ILE CA C 13 60.401 0.067 . 1 . . . . . 119 ILE CA . 27587 1 278 . 1 1 83 83 ILE CB C 13 41.262 0.000 . 1 . . . . . 119 ILE CB . 27587 1 279 . 1 1 83 83 ILE N N 15 121.002 0.044 . 1 . . . . . 119 ILE N . 27587 1 280 . 1 1 84 84 TYR H H 1 8.872 0.031 . 1 . . . . . 120 TYR H . 27587 1 281 . 1 1 84 84 TYR C C 13 173.003 0.000 . 1 . . . . . 120 TYR C . 27587 1 282 . 1 1 84 84 TYR CA C 13 57.960 0.105 . 1 . . . . . 120 TYR CA . 27587 1 283 . 1 1 84 84 TYR CB C 13 37.396 0.000 . 1 . . . . . 120 TYR CB . 27587 1 284 . 1 1 84 84 TYR N N 15 132.584 0.029 . 1 . . . . . 120 TYR N . 27587 1 285 . 1 1 85 85 HIS H H 1 8.184 0.032 . 1 . . . . . 121 HIS H . 27587 1 286 . 1 1 85 85 HIS C C 13 175.614 0.000 . 1 . . . . . 121 HIS C . 27587 1 287 . 1 1 85 85 HIS CA C 13 57.127 0.083 . 1 . . . . . 121 HIS CA . 27587 1 288 . 1 1 85 85 HIS CB C 13 35.497 0.008 . 1 . . . . . 121 HIS CB . 27587 1 289 . 1 1 85 85 HIS N N 15 128.886 0.034 . 1 . . . . . 121 HIS N . 27587 1 290 . 1 1 86 86 CYS H H 1 9.284 0.031 . 1 . . . . . 122 CYS H . 27587 1 291 . 1 1 86 86 CYS C C 13 175.393 0.000 . 1 . . . . . 122 CYS C . 27587 1 292 . 1 1 86 86 CYS CA C 13 60.284 0.108 . 1 . . . . . 122 CYS CA . 27587 1 293 . 1 1 86 86 CYS CB C 13 27.563 0.000 . 1 . . . . . 122 CYS CB . 27587 1 294 . 1 1 86 86 CYS N N 15 121.912 0.037 . 1 . . . . . 122 CYS N . 27587 1 295 . 1 1 87 87 ASN H H 1 11.715 0.027 . 1 . . . . . 123 ASN H . 27587 1 296 . 1 1 87 87 ASN C C 13 171.301 0.000 . 1 . . . . . 123 ASN C . 27587 1 297 . 1 1 87 87 ASN CA C 13 55.550 0.073 . 1 . . . . . 123 ASN CA . 27587 1 298 . 1 1 87 87 ASN CB C 13 41.632 0.000 . 1 . . . . . 123 ASN CB . 27587 1 299 . 1 1 87 87 ASN N N 15 125.321 0.026 . 1 . . . . . 123 ASN N . 27587 1 300 . 1 1 88 88 ILE H H 1 7.378 0.029 . 1 . . . . . 124 ILE H . 27587 1 301 . 1 1 88 88 ILE C C 13 174.549 0.000 . 1 . . . . . 124 ILE C . 27587 1 302 . 1 1 88 88 ILE CA C 13 60.266 0.041 . 1 . . . . . 124 ILE CA . 27587 1 303 . 1 1 88 88 ILE CB C 13 41.650 0.058 . 1 . . . . . 124 ILE CB . 27587 1 304 . 1 1 88 88 ILE N N 15 120.509 0.036 . 1 . . . . . 124 ILE N . 27587 1 305 . 1 1 89 89 ASN H H 1 8.050 0.031 . 1 . . . . . 125 ASN H . 27587 1 306 . 1 1 89 89 ASN CA C 13 50.642 0.025 . 1 . . . . . 125 ASN CA . 27587 1 307 . 1 1 89 89 ASN CB C 13 39.741 0.000 . 1 . . . . . 125 ASN CB . 27587 1 308 . 1 1 89 89 ASN N N 15 121.420 0.026 . 1 . . . . . 125 ASN N . 27587 1 309 . 1 1 90 90 SER C C 13 175.882 0.000 . 1 . . . . . 126 SER C . 27587 1 310 . 1 1 90 90 SER CA C 13 61.083 0.142 . 1 . . . . . 126 SER CA . 27587 1 311 . 1 1 91 91 GLN H H 1 7.536 0.034 . 1 . . . . . 127 GLN H . 27587 1 312 . 1 1 91 91 GLN C C 13 176.107 0.000 . 1 . . . . . 127 GLN C . 27587 1 313 . 1 1 91 91 GLN CA C 13 55.982 0.045 . 1 . . . . . 127 GLN CA . 27587 1 314 . 1 1 91 91 GLN CB C 13 29.068 0.000 . 1 . . . . . 127 GLN CB . 27587 1 315 . 1 1 91 91 GLN N N 15 119.615 0.039 . 1 . . . . . 127 GLN N . 27587 1 316 . 1 1 92 92 GLY H H 1 8.338 0.031 . 1 . . . . . 128 GLY H . 27587 1 317 . 1 1 92 92 GLY C C 13 174.119 0.000 . 1 . . . . . 128 GLY C . 27587 1 318 . 1 1 92 92 GLY CA C 13 46.317 0.042 . 1 . . . . . 128 GLY CA . 27587 1 319 . 1 1 92 92 GLY N N 15 109.665 0.049 . 1 . . . . . 128 GLY N . 27587 1 320 . 1 1 93 93 VAL H H 1 7.502 0.027 . 1 . . . . . 129 VAL H . 27587 1 321 . 1 1 93 93 VAL C C 13 174.094 0.000 . 1 . . . . . 129 VAL C . 27587 1 322 . 1 1 93 93 VAL CA C 13 62.786 0.057 . 1 . . . . . 129 VAL CA . 27587 1 323 . 1 1 93 93 VAL CB C 13 31.332 0.000 . 1 . . . . . 129 VAL CB . 27587 1 324 . 1 1 93 93 VAL N N 15 121.382 0.028 . 1 . . . . . 129 VAL N . 27587 1 325 . 1 1 94 94 ILE H H 1 8.282 0.034 . 1 . . . . . 130 ILE H . 27587 1 326 . 1 1 94 94 ILE C C 13 176.626 0.000 . 1 . . . . . 130 ILE C . 27587 1 327 . 1 1 94 94 ILE CA C 13 59.061 0.072 . 1 . . . . . 130 ILE CA . 27587 1 328 . 1 1 94 94 ILE CB C 13 41.333 0.040 . 1 . . . . . 130 ILE CB . 27587 1 329 . 1 1 94 94 ILE N N 15 123.324 0.028 . 1 . . . . . 130 ILE N . 27587 1 330 . 1 1 95 95 SER H H 1 8.643 0.029 . 1 . . . . . 131 SER H . 27587 1 331 . 1 1 95 95 SER C C 13 172.758 0.000 . 1 . . . . . 131 SER C . 27587 1 332 . 1 1 95 95 SER CA C 13 57.074 0.065 . 1 . . . . . 131 SER CA . 27587 1 333 . 1 1 95 95 SER CB C 13 62.772 0.000 . 1 . . . . . 131 SER CB . 27587 1 334 . 1 1 95 95 SER N N 15 122.116 0.034 . 1 . . . . . 131 SER N . 27587 1 335 . 1 1 96 96 LEU H H 1 7.079 0.034 . 1 . . . . . 132 LEU H . 27587 1 336 . 1 1 96 96 LEU CA C 13 53.948 0.091 . 1 . . . . . 132 LEU CA . 27587 1 337 . 1 1 96 96 LEU N N 15 126.345 0.022 . 1 . . . . . 132 LEU N . 27587 1 338 . 1 1 97 97 ASP C C 13 180.271 0.000 . 1 . . . . . 133 ASP C . 27587 1 339 . 1 1 98 98 ILE H H 1 8.104 0.036 . 1 . . . . . 134 ILE H . 27587 1 340 . 1 1 98 98 ILE C C 13 173.537 0.000 . 1 . . . . . 134 ILE C . 27587 1 341 . 1 1 98 98 ILE CA C 13 64.310 0.026 . 1 . . . . . 134 ILE CA . 27587 1 342 . 1 1 98 98 ILE N N 15 115.898 0.017 . 1 . . . . . 134 ILE N . 27587 1 343 . 1 1 99 99 LEU H H 1 7.214 0.032 . 1 . . . . . 135 LEU H . 27587 1 344 . 1 1 99 99 LEU C C 13 176.794 0.000 . 1 . . . . . 135 LEU C . 27587 1 345 . 1 1 99 99 LEU CA C 13 54.067 0.075 . 1 . . . . . 135 LEU CA . 27587 1 346 . 1 1 99 99 LEU CB C 13 41.724 0.000 . 1 . . . . . 135 LEU CB . 27587 1 347 . 1 1 99 99 LEU N N 15 113.725 0.029 . 1 . . . . . 135 LEU N . 27587 1 348 . 1 1 100 100 LYS H H 1 7.714 0.030 . 1 . . . . . 136 LYS H . 27587 1 349 . 1 1 100 100 LYS C C 13 176.120 0.000 . 1 . . . . . 136 LYS C . 27587 1 350 . 1 1 100 100 LYS CA C 13 56.548 0.061 . 1 . . . . . 136 LYS CA . 27587 1 351 . 1 1 100 100 LYS CB C 13 33.063 0.000 . 1 . . . . . 136 LYS CB . 27587 1 352 . 1 1 100 100 LYS N N 15 122.037 0.053 . 1 . . . . . 136 LYS N . 27587 1 353 . 1 1 101 101 ASP H H 1 8.464 0.022 . 1 . . . . . 137 ASP H . 27587 1 354 . 1 1 101 101 ASP C C 13 176.591 0.000 . 1 . . . . . 137 ASP C . 27587 1 355 . 1 1 101 101 ASP CA C 13 56.308 0.136 . 1 . . . . . 137 ASP CA . 27587 1 356 . 1 1 101 101 ASP CB C 13 40.841 0.000 . 1 . . . . . 137 ASP CB . 27587 1 357 . 1 1 101 101 ASP N N 15 120.594 0.075 . 1 . . . . . 137 ASP N . 27587 1 358 . 1 1 102 102 ASN H H 1 7.855 0.030 . 1 . . . . . 138 ASN H . 27587 1 359 . 1 1 102 102 ASN C C 13 174.161 0.000 . 1 . . . . . 138 ASN C . 27587 1 360 . 1 1 102 102 ASN CA C 13 52.076 0.076 . 1 . . . . . 138 ASN CA . 27587 1 361 . 1 1 102 102 ASN CB C 13 38.688 0.089 . 1 . . . . . 138 ASN CB . 27587 1 362 . 1 1 102 102 ASN N N 15 115.415 0.057 . 1 . . . . . 138 ASN N . 27587 1 363 . 1 1 103 103 TRP H H 1 7.426 0.033 . 1 . . . . . 139 TRP H . 27587 1 364 . 1 1 103 103 TRP C C 13 176.176 0.000 . 1 . . . . . 139 TRP C . 27587 1 365 . 1 1 103 103 TRP CA C 13 59.156 0.083 . 1 . . . . . 139 TRP CA . 27587 1 366 . 1 1 103 103 TRP CB C 13 30.225 0.000 . 1 . . . . . 139 TRP CB . 27587 1 367 . 1 1 103 103 TRP N N 15 120.903 0.029 . 1 . . . . . 139 TRP N . 27587 1 368 . 1 1 104 104 SER H H 1 5.447 0.088 . 1 . . . . . 140 SER H . 27587 1 369 . 1 1 104 104 SER CA C 13 54.481 0.010 . 1 . . . . . 140 SER CA . 27587 1 370 . 1 1 104 104 SER CB C 13 65.117 0.000 . 1 . . . . . 140 SER CB . 27587 1 371 . 1 1 104 104 SER N N 15 120.747 0.060 . 1 . . . . . 140 SER N . 27587 1 372 . 1 1 105 105 PRO C C 13 175.592 0.000 . 1 . . . . . 141 PRO C . 27587 1 373 . 1 1 105 105 PRO CA C 13 63.906 0.000 . 1 . . . . . 141 PRO CA . 27587 1 374 . 1 1 106 106 ALA H H 1 7.217 0.041 . 1 . . . . . 142 ALA H . 27587 1 375 . 1 1 106 106 ALA C C 13 179.126 0.000 . 1 . . . . . 142 ALA C . 27587 1 376 . 1 1 106 106 ALA CA C 13 52.609 0.184 . 1 . . . . . 142 ALA CA . 27587 1 377 . 1 1 106 106 ALA CB C 13 18.093 0.109 . 1 . . . . . 142 ALA CB . 27587 1 378 . 1 1 106 106 ALA N N 15 118.809 0.071 . 1 . . . . . 142 ALA N . 27587 1 379 . 1 1 107 107 LEU H H 1 7.284 0.027 . 1 . . . . . 143 LEU H . 27587 1 380 . 1 1 107 107 LEU C C 13 173.076 0.000 . 1 . . . . . 143 LEU C . 27587 1 381 . 1 1 107 107 LEU CA C 13 54.909 0.084 . 1 . . . . . 143 LEU CA . 27587 1 382 . 1 1 107 107 LEU CB C 13 42.264 0.000 . 1 . . . . . 143 LEU CB . 27587 1 383 . 1 1 107 107 LEU N N 15 119.478 0.075 . 1 . . . . . 143 LEU N . 27587 1 384 . 1 1 108 108 THR H H 1 6.050 0.027 . 1 . . . . . 144 THR H . 27587 1 385 . 1 1 108 108 THR C C 13 176.669 0.000 . 1 . . . . . 144 THR C . 27587 1 386 . 1 1 108 108 THR CA C 13 57.960 0.063 . 1 . . . . . 144 THR CA . 27587 1 387 . 1 1 108 108 THR CB C 13 73.136 0.000 . 1 . . . . . 144 THR CB . 27587 1 388 . 1 1 108 108 THR N N 15 101.737 0.037 . 1 . . . . . 144 THR N . 27587 1 389 . 1 1 109 109 ILE H H 1 10.377 0.031 . 1 . . . . . 145 ILE H . 27587 1 390 . 1 1 109 109 ILE C C 13 178.056 0.000 . 1 . . . . . 145 ILE C . 27587 1 391 . 1 1 109 109 ILE CA C 13 61.074 0.050 . 1 . . . . . 145 ILE CA . 27587 1 392 . 1 1 109 109 ILE CB C 13 36.500 0.029 . 1 . . . . . 145 ILE CB . 27587 1 393 . 1 1 109 109 ILE N N 15 122.702 0.043 . 1 . . . . . 145 ILE N . 27587 1 394 . 1 1 110 110 SER H H 1 8.347 0.030 . 1 . . . . . 146 SER H . 27587 1 395 . 1 1 110 110 SER C C 13 175.778 0.000 . 1 . . . . . 146 SER C . 27587 1 396 . 1 1 110 110 SER CA C 13 63.148 0.018 . 1 . . . . . 146 SER CA . 27587 1 397 . 1 1 110 110 SER CB C 13 62.727 0.000 . 1 . . . . . 146 SER CB . 27587 1 398 . 1 1 110 110 SER N N 15 117.415 0.055 . 1 . . . . . 146 SER N . 27587 1 399 . 1 1 111 111 LYS H H 1 7.513 0.032 . 1 . . . . . LYS SER H . 27587 1 400 . 1 1 111 111 LYS C C 13 180.274 0.000 . 1 . . . . . LYS SER C . 27587 1 401 . 1 1 111 111 LYS CA C 13 59.134 0.023 . 1 . . . . . LYS SER CA . 27587 1 402 . 1 1 111 111 LYS CB C 13 32.415 0.000 . 1 . . . . . LYS SER CB . 27587 1 403 . 1 1 111 111 LYS N N 15 119.834 0.025 . 1 . . . . . LYS SER N . 27587 1 404 . 1 1 112 112 VAL H H 1 8.379 0.031 . 1 . . . . . 148 VAL H . 27587 1 405 . 1 1 112 112 VAL C C 13 177.692 0.000 . 1 . . . . . 148 VAL C . 27587 1 406 . 1 1 112 112 VAL CA C 13 67.138 0.110 . 1 . . . . . 148 VAL CA . 27587 1 407 . 1 1 112 112 VAL CB C 13 31.726 0.000 . 1 . . . . . 148 VAL CB . 27587 1 408 . 1 1 112 112 VAL N N 15 121.978 0.025 . 1 . . . . . 148 VAL N . 27587 1 409 . 1 1 113 113 LEU H H 1 8.606 0.032 . 1 . . . . . 149 LEU H . 27587 1 410 . 1 1 113 113 LEU C C 13 179.700 0.000 . 1 . . . . . 149 LEU C . 27587 1 411 . 1 1 113 113 LEU CA C 13 58.697 0.104 . 1 . . . . . 149 LEU CA . 27587 1 412 . 1 1 113 113 LEU CB C 13 40.916 0.000 . 1 . . . . . 149 LEU CB . 27587 1 413 . 1 1 113 113 LEU N N 15 119.499 0.041 . 1 . . . . . 149 LEU N . 27587 1 414 . 1 1 114 114 LEU H H 1 8.411 0.033 . 1 . . . . . 150 LEU H . 27587 1 415 . 1 1 114 114 LEU C C 13 180.344 0.000 . 1 . . . . . 150 LEU C . 27587 1 416 . 1 1 114 114 LEU CA C 13 58.864 0.062 . 1 . . . . . 150 LEU CA . 27587 1 417 . 1 1 114 114 LEU CB C 13 42.117 0.000 . 1 . . . . . 150 LEU CB . 27587 1 418 . 1 1 114 114 LEU N N 15 120.541 0.023 . 1 . . . . . 150 LEU N . 27587 1 419 . 1 1 115 115 SER H H 1 8.143 0.030 . 1 . . . . . 151 SER H . 27587 1 420 . 1 1 115 115 SER C C 13 177.377 0.000 . 1 . . . . . 151 SER C . 27587 1 421 . 1 1 115 115 SER CA C 13 62.911 0.030 . 1 . . . . . 151 SER CA . 27587 1 422 . 1 1 115 115 SER N N 15 117.168 0.036 . 1 . . . . . 151 SER N . 27587 1 423 . 1 1 116 116 ILE H H 1 8.377 0.034 . 1 . . . . . 152 ILE H . 27587 1 424 . 1 1 116 116 ILE C C 13 177.445 0.000 . 1 . . . . . 152 ILE C . 27587 1 425 . 1 1 116 116 ILE CA C 13 66.076 0.108 . 1 . . . . . 152 ILE CA . 27587 1 426 . 1 1 116 116 ILE CB C 13 37.836 0.000 . 1 . . . . . 152 ILE CB . 27587 1 427 . 1 1 116 116 ILE N N 15 124.408 0.056 . 1 . . . . . 152 ILE N . 27587 1 428 . 1 1 117 117 CYS H H 1 8.409 0.028 . 1 . . . . . 153 CYS H . 27587 1 429 . 1 1 117 117 CYS C C 13 177.741 0.000 . 1 . . . . . 153 CYS C . 27587 1 430 . 1 1 117 117 CYS CA C 13 65.386 0.137 . 1 . . . . . 153 CYS CA . 27587 1 431 . 1 1 117 117 CYS CB C 13 26.593 0.000 . 1 . . . . . 153 CYS CB . 27587 1 432 . 1 1 117 117 CYS N N 15 118.764 0.052 . 1 . . . . . 153 CYS N . 27587 1 433 . 1 1 118 118 SER H H 1 8.183 0.031 . 1 . . . . . 154 SER H . 27587 1 434 . 1 1 118 118 SER C C 13 176.021 0.000 . 1 . . . . . 154 SER C . 27587 1 435 . 1 1 118 118 SER CA C 13 61.788 0.118 . 1 . . . . . 154 SER CA . 27587 1 436 . 1 1 118 118 SER CB C 13 62.701 0.030 . 1 . . . . . 154 SER CB . 27587 1 437 . 1 1 118 118 SER N N 15 115.209 0.029 . 1 . . . . . 154 SER N . 27587 1 438 . 1 1 119 119 LEU H H 1 7.751 0.029 . 1 . . . . . 155 LEU H . 27587 1 439 . 1 1 119 119 LEU C C 13 179.741 0.000 . 1 . . . . . 155 LEU C . 27587 1 440 . 1 1 119 119 LEU CA C 13 56.243 0.038 . 1 . . . . . 155 LEU CA . 27587 1 441 . 1 1 119 119 LEU CB C 13 42.748 0.000 . 1 . . . . . 155 LEU CB . 27587 1 442 . 1 1 119 119 LEU N N 15 124.341 0.024 . 1 . . . . . 155 LEU N . 27587 1 443 . 1 1 120 120 LEU H H 1 7.891 0.033 . 1 . . . . . 156 LEU H . 27587 1 444 . 1 1 120 120 LEU C C 13 177.897 0.000 . 1 . . . . . 156 LEU C . 27587 1 445 . 1 1 120 120 LEU CA C 13 58.300 0.048 . 1 . . . . . 156 LEU CA . 27587 1 446 . 1 1 120 120 LEU CB C 13 41.213 0.004 . 1 . . . . . 156 LEU CB . 27587 1 447 . 1 1 120 120 LEU N N 15 118.347 0.040 . 1 . . . . . 156 LEU N . 27587 1 448 . 1 1 121 121 THR H H 1 7.516 0.031 . 1 . . . . . 157 THR H . 27587 1 449 . 1 1 121 121 THR C C 13 174.503 0.000 . 1 . . . . . 157 THR C . 27587 1 450 . 1 1 121 121 THR CA C 13 65.493 0.034 . 1 . . . . . 157 THR CA . 27587 1 451 . 1 1 121 121 THR CB C 13 69.069 0.000 . 1 . . . . . 157 THR CB . 27587 1 452 . 1 1 121 121 THR N N 15 111.649 0.051 . 1 . . . . . 157 THR N . 27587 1 453 . 1 1 122 122 ASP H H 1 8.229 0.031 . 1 . . . . . 158 ASP H . 27587 1 454 . 1 1 122 122 ASP C C 13 173.636 0.000 . 1 . . . . . 158 ASP C . 27587 1 455 . 1 1 122 122 ASP CA C 13 53.655 0.042 . 1 . . . . . 158 ASP CA . 27587 1 456 . 1 1 122 122 ASP CB C 13 42.611 0.019 . 1 . . . . . 158 ASP CB . 27587 1 457 . 1 1 122 122 ASP N N 15 122.777 0.037 . 1 . . . . . 158 ASP N . 27587 1 458 . 1 1 123 123 CYS H H 1 8.134 0.034 . 1 . . . . . 159 CYS H . 27587 1 459 . 1 1 123 123 CYS C C 13 172.268 0.000 . 1 . . . . . 159 CYS C . 27587 1 460 . 1 1 123 123 CYS CA C 13 57.225 0.068 . 1 . . . . . 159 CYS CA . 27587 1 461 . 1 1 123 123 CYS CB C 13 27.997 0.009 . 1 . . . . . 159 CYS CB . 27587 1 462 . 1 1 123 123 CYS N N 15 119.470 0.027 . 1 . . . . . 159 CYS N . 27587 1 463 . 1 1 124 124 ASN H H 1 9.096 0.032 . 1 . . . . . 160 ASN H . 27587 1 464 . 1 1 124 124 ASN CA C 13 49.466 0.003 . 1 . . . . . 160 ASN CA . 27587 1 465 . 1 1 124 124 ASN CB C 13 38.828 0.000 . 1 . . . . . 160 ASN CB . 27587 1 466 . 1 1 124 124 ASN N N 15 114.228 0.039 . 1 . . . . . 160 ASN N . 27587 1 467 . 1 1 125 125 PRO C C 13 174.884 0.000 . 1 . . . . . 161 PRO C . 27587 1 468 . 1 1 125 125 PRO CA C 13 63.910 0.102 . 1 . . . . . 161 PRO CA . 27587 1 469 . 1 1 125 125 PRO CB C 13 31.712 0.000 . 1 . . . . . 161 PRO CB . 27587 1 470 . 1 1 126 126 ALA H H 1 7.242 0.030 . 1 . . . . . 162 ALA H . 27587 1 471 . 1 1 126 126 ALA C C 13 177.264 0.000 . 1 . . . . . 162 ALA C . 27587 1 472 . 1 1 126 126 ALA CA C 13 52.711 0.068 . 1 . . . . . 162 ALA CA . 27587 1 473 . 1 1 126 126 ALA CB C 13 18.616 0.076 . 1 . . . . . 162 ALA CB . 27587 1 474 . 1 1 126 126 ALA N N 15 118.855 0.043 . 1 . . . . . 162 ALA N . 27587 1 475 . 1 1 127 127 ASP H H 1 6.801 0.029 . 1 . . . . . 163 ASP H . 27587 1 476 . 1 1 127 127 ASP CA C 13 51.362 0.062 . 1 . . . . . 163 ASP CA . 27587 1 477 . 1 1 127 127 ASP CB C 13 41.307 0.000 . 1 . . . . . 163 ASP CB . 27587 1 478 . 1 1 127 127 ASP N N 15 116.785 0.029 . 1 . . . . . 163 ASP N . 27587 1 479 . 1 1 128 128 PRO C C 13 176.720 0.000 . 1 . . . . . 164 PRO C . 27587 1 480 . 1 1 128 128 PRO CA C 13 62.863 0.081 . 1 . . . . . 164 PRO CA . 27587 1 481 . 1 1 128 128 PRO CB C 13 32.769 0.000 . 1 . . . . . 164 PRO CB . 27587 1 482 . 1 1 129 129 LEU H H 1 8.587 0.031 . 1 . . . . . 165 LEU H . 27587 1 483 . 1 1 129 129 LEU C C 13 177.440 0.000 . 1 . . . . . 165 LEU C . 27587 1 484 . 1 1 129 129 LEU CA C 13 55.801 0.116 . 1 . . . . . 165 LEU CA . 27587 1 485 . 1 1 129 129 LEU CB C 13 44.108 0.020 . 1 . . . . . 165 LEU CB . 27587 1 486 . 1 1 129 129 LEU N N 15 120.433 0.064 . 1 . . . . . 165 LEU N . 27587 1 487 . 1 1 130 130 VAL H H 1 7.734 0.030 . 1 . . . . . 166 VAL H . 27587 1 488 . 1 1 130 130 VAL CA C 13 60.880 0.126 . 1 . . . . . 166 VAL CA . 27587 1 489 . 1 1 130 130 VAL CB C 13 31.697 0.000 . 1 . . . . . 166 VAL CB . 27587 1 490 . 1 1 130 130 VAL N N 15 119.703 0.047 . 1 . . . . . 166 VAL N . 27587 1 491 . 1 1 132 132 SER C C 13 177.495 0.000 . 1 . . . . . 168 SER C . 27587 1 492 . 1 1 133 133 ILE H H 1 6.656 0.028 . 1 . . . . . 169 ILE H . 27587 1 493 . 1 1 133 133 ILE C C 13 177.359 0.000 . 1 . . . . . 169 ILE C . 27587 1 494 . 1 1 133 133 ILE CA C 13 65.574 0.093 . 1 . . . . . 169 ILE CA . 27587 1 495 . 1 1 133 133 ILE CB C 13 38.603 0.000 . 1 . . . . . 169 ILE CB . 27587 1 496 . 1 1 133 133 ILE N N 15 122.943 0.039 . 1 . . . . . 169 ILE N . 27587 1 497 . 1 1 134 134 ALA H H 1 7.472 0.032 . 1 . . . . . 170 ALA H . 27587 1 498 . 1 1 134 134 ALA C C 13 179.081 0.000 . 1 . . . . . 170 ALA C . 27587 1 499 . 1 1 134 134 ALA CA C 13 55.691 0.080 . 1 . . . . . 170 ALA CA . 27587 1 500 . 1 1 134 134 ALA CB C 13 18.589 0.052 . 1 . . . . . 170 ALA CB . 27587 1 501 . 1 1 134 134 ALA N N 15 123.627 0.030 . 1 . . . . . 170 ALA N . 27587 1 502 . 1 1 135 135 THR H H 1 8.535 0.031 . 1 . . . . . 171 THR H . 27587 1 503 . 1 1 135 135 THR C C 13 177.507 0.000 . 1 . . . . . 171 THR C . 27587 1 504 . 1 1 135 135 THR CA C 13 66.724 0.116 . 1 . . . . . 171 THR CA . 27587 1 505 . 1 1 135 135 THR CB C 13 68.502 0.000 . 1 . . . . . 171 THR CB . 27587 1 506 . 1 1 135 135 THR N N 15 113.676 0.025 . 1 . . . . . 171 THR N . 27587 1 507 . 1 1 136 136 GLN H H 1 7.816 0.031 . 1 . . . . . 172 GLN H . 27587 1 508 . 1 1 136 136 GLN C C 13 177.387 0.000 . 1 . . . . . 172 GLN C . 27587 1 509 . 1 1 136 136 GLN CA C 13 59.379 0.062 . 1 . . . . . 172 GLN CA . 27587 1 510 . 1 1 136 136 GLN CB C 13 30.385 0.000 . 1 . . . . . 172 GLN CB . 27587 1 511 . 1 1 136 136 GLN N N 15 125.552 0.038 . 1 . . . . . 172 GLN N . 27587 1 512 . 1 1 137 137 TYR H H 1 8.856 0.032 . 1 . . . . . 173 TYR H . 27587 1 513 . 1 1 137 137 TYR C C 13 176.357 0.000 . 1 . . . . . 173 TYR C . 27587 1 514 . 1 1 137 137 TYR CA C 13 62.717 0.060 . 1 . . . . . 173 TYR CA . 27587 1 515 . 1 1 137 137 TYR CB C 13 38.642 0.000 . 1 . . . . . 173 TYR CB . 27587 1 516 . 1 1 137 137 TYR N N 15 119.610 0.031 . 1 . . . . . 173 TYR N . 27587 1 517 . 1 1 138 138 MET H H 1 7.485 0.029 . 1 . . . . . 174 MET H . 27587 1 518 . 1 1 138 138 MET C C 13 178.584 0.000 . 1 . . . . . 174 MET C . 27587 1 519 . 1 1 138 138 MET CA C 13 57.370 0.031 . 1 . . . . . 174 MET CA . 27587 1 520 . 1 1 138 138 MET CB C 13 33.693 0.000 . 1 . . . . . 174 MET CB . 27587 1 521 . 1 1 138 138 MET N N 15 111.322 0.052 . 1 . . . . . 174 MET N . 27587 1 522 . 1 1 139 139 THR H H 1 8.042 0.030 . 1 . . . . . 175 THR H . 27587 1 523 . 1 1 139 139 THR C C 13 174.903 0.000 . 1 . . . . . 175 THR C . 27587 1 524 . 1 1 139 139 THR CA C 13 63.027 0.116 . 1 . . . . . 175 THR CA . 27587 1 525 . 1 1 139 139 THR CB C 13 71.310 0.000 . 1 . . . . . 175 THR CB . 27587 1 526 . 1 1 139 139 THR N N 15 109.123 0.050 . 1 . . . . . 175 THR N . 27587 1 527 . 1 1 140 140 ASN H H 1 8.967 0.032 . 1 . . . . . 176 ASN H . 27587 1 528 . 1 1 140 140 ASN C C 13 174.224 0.000 . 1 . . . . . 176 ASN C . 27587 1 529 . 1 1 140 140 ASN CA C 13 51.868 0.030 . 1 . . . . . 176 ASN CA . 27587 1 530 . 1 1 140 140 ASN CB C 13 37.617 0.000 . 1 . . . . . 176 ASN CB . 27587 1 531 . 1 1 140 140 ASN N N 15 125.299 0.035 . 1 . . . . . 176 ASN N . 27587 1 532 . 1 1 141 141 ARG H H 1 8.394 0.035 . 1 . . . . . 177 ARG H . 27587 1 533 . 1 1 141 141 ARG C C 13 177.655 0.000 . 1 . . . . . 177 ARG C . 27587 1 534 . 1 1 141 141 ARG CA C 13 58.444 0.043 . 1 . . . . . 177 ARG CA . 27587 1 535 . 1 1 141 141 ARG N N 15 124.864 0.041 . 1 . . . . . 177 ARG N . 27587 1 536 . 1 1 142 142 ALA H H 1 8.547 0.033 . 1 . . . . . 178 ALA H . 27587 1 537 . 1 1 142 142 ALA C C 13 181.183 0.000 . 1 . . . . . 178 ALA C . 27587 1 538 . 1 1 142 142 ALA CA C 13 55.385 0.081 . 1 . . . . . 178 ALA CA . 27587 1 539 . 1 1 142 142 ALA CB C 13 17.985 0.000 . 1 . . . . . 178 ALA CB . 27587 1 540 . 1 1 142 142 ALA N N 15 118.854 0.024 . 1 . . . . . 178 ALA N . 27587 1 541 . 1 1 143 143 GLU H H 1 7.271 0.030 . 1 . . . . . 179 GLU H . 27587 1 542 . 1 1 143 143 GLU C C 13 178.278 0.000 . 1 . . . . . 179 GLU C . 27587 1 543 . 1 1 143 143 GLU CA C 13 58.338 0.062 . 1 . . . . . 179 GLU CA . 27587 1 544 . 1 1 143 143 GLU CB C 13 30.059 0.000 . 1 . . . . . 179 GLU CB . 27587 1 545 . 1 1 143 143 GLU N N 15 119.563 0.034 . 1 . . . . . 179 GLU N . 27587 1 546 . 1 1 144 144 HIS H H 1 7.955 0.031 . 1 . . . . . 180 HIS H . 27587 1 547 . 1 1 144 144 HIS C C 13 177.013 0.000 . 1 . . . . . 180 HIS C . 27587 1 548 . 1 1 144 144 HIS CA C 13 60.110 0.141 . 1 . . . . . 180 HIS CA . 27587 1 549 . 1 1 144 144 HIS CB C 13 28.612 0.000 . 1 . . . . . 180 HIS CB . 27587 1 550 . 1 1 144 144 HIS N N 15 119.692 0.050 . 1 . . . . . 180 HIS N . 27587 1 551 . 1 1 145 145 ASP H H 1 8.944 0.030 . 1 . . . . . 181 ASP H . 27587 1 552 . 1 1 145 145 ASP C C 13 177.975 0.000 . 1 . . . . . 181 ASP C . 27587 1 553 . 1 1 145 145 ASP CA C 13 57.459 0.118 . 1 . . . . . 181 ASP CA . 27587 1 554 . 1 1 145 145 ASP CB C 13 39.323 0.000 . 1 . . . . . 181 ASP CB . 27587 1 555 . 1 1 145 145 ASP N N 15 119.299 0.044 . 1 . . . . . 181 ASP N . 27587 1 556 . 1 1 146 146 ARG H H 1 7.868 0.031 . 1 . . . . . 182 ARG H . 27587 1 557 . 1 1 146 146 ARG C C 13 179.964 0.000 . 1 . . . . . 182 ARG C . 27587 1 558 . 1 1 146 146 ARG CA C 13 60.062 0.073 . 1 . . . . . 182 ARG CA . 27587 1 559 . 1 1 146 146 ARG CB C 13 30.629 0.047 . 1 . . . . . 182 ARG CB . 27587 1 560 . 1 1 146 146 ARG N N 15 121.076 0.030 . 1 . . . . . 182 ARG N . 27587 1 561 . 1 1 147 147 MET H H 1 7.971 0.029 . 1 . . . . . 183 MET H . 27587 1 562 . 1 1 147 147 MET C C 13 177.731 0.000 . 1 . . . . . 183 MET C . 27587 1 563 . 1 1 147 147 MET CA C 13 57.515 0.097 . 1 . . . . . 183 MET CA . 27587 1 564 . 1 1 147 147 MET CB C 13 30.018 0.000 . 1 . . . . . 183 MET CB . 27587 1 565 . 1 1 147 147 MET N N 15 120.051 0.026 . 1 . . . . . 183 MET N . 27587 1 566 . 1 1 148 148 ALA H H 1 8.526 0.031 . 1 . . . . . 184 ALA H . 27587 1 567 . 1 1 148 148 ALA C C 13 182.339 0.000 . 1 . . . . . 184 ALA C . 27587 1 568 . 1 1 148 148 ALA CA C 13 55.756 0.053 . 1 . . . . . 184 ALA CA . 27587 1 569 . 1 1 148 148 ALA CB C 13 18.251 0.000 . 1 . . . . . 184 ALA CB . 27587 1 570 . 1 1 148 148 ALA N N 15 121.982 0.033 . 1 . . . . . 184 ALA N . 27587 1 571 . 1 1 149 149 ARG H H 1 8.425 0.032 . 1 . . . . . 185 ARG H . 27587 1 572 . 1 1 149 149 ARG C C 13 179.574 0.000 . 1 . . . . . 185 ARG C . 27587 1 573 . 1 1 149 149 ARG CA C 13 60.475 0.028 . 1 . . . . . 185 ARG CA . 27587 1 574 . 1 1 149 149 ARG CB C 13 30.150 0.000 . 1 . . . . . 185 ARG CB . 27587 1 575 . 1 1 149 149 ARG N N 15 119.837 0.053 . 1 . . . . . 185 ARG N . 27587 1 576 . 1 1 150 150 GLN H H 1 8.278 0.030 . 1 . . . . . 186 GLN H . 27587 1 577 . 1 1 150 150 GLN C C 13 179.658 0.000 . 1 . . . . . 186 GLN C . 27587 1 578 . 1 1 150 150 GLN CA C 13 59.520 0.068 . 1 . . . . . 186 GLN CA . 27587 1 579 . 1 1 150 150 GLN CB C 13 28.815 0.000 . 1 . . . . . 186 GLN CB . 27587 1 580 . 1 1 150 150 GLN N N 15 121.824 0.038 . 1 . . . . . 186 GLN N . 27587 1 581 . 1 1 151 151 TRP H H 1 9.535 0.030 . 1 . . . . . 187 TRP H . 27587 1 582 . 1 1 151 151 TRP C C 13 181.069 0.000 . 1 . . . . . 187 TRP C . 27587 1 583 . 1 1 151 151 TRP CA C 13 61.671 0.048 . 1 . . . . . 187 TRP CA . 27587 1 584 . 1 1 151 151 TRP CB C 13 29.015 0.000 . 1 . . . . . 187 TRP CB . 27587 1 585 . 1 1 151 151 TRP N N 15 120.913 0.029 . 1 . . . . . 187 TRP N . 27587 1 586 . 1 1 152 152 THR H H 1 8.589 0.032 . 1 . . . . . 188 THR H . 27587 1 587 . 1 1 152 152 THR C C 13 176.022 0.000 . 1 . . . . . 188 THR C . 27587 1 588 . 1 1 152 152 THR CA C 13 68.393 0.064 . 1 . . . . . 188 THR CA . 27587 1 589 . 1 1 152 152 THR CB C 13 72.732 0.000 . 1 . . . . . 188 THR CB . 27587 1 590 . 1 1 152 152 THR N N 15 123.977 0.033 . 1 . . . . . 188 THR N . 27587 1 591 . 1 1 153 153 LYS H H 1 7.611 0.031 . 1 . . . . . 189 LYS H . 27587 1 592 . 1 1 153 153 LYS C C 13 178.404 0.000 . 1 . . . . . 189 LYS C . 27587 1 593 . 1 1 153 153 LYS CA C 13 58.608 0.061 . 1 . . . . . 189 LYS CA . 27587 1 594 . 1 1 153 153 LYS CB C 13 32.278 0.053 . 1 . . . . . 189 LYS CB . 27587 1 595 . 1 1 153 153 LYS N N 15 120.283 0.028 . 1 . . . . . 189 LYS N . 27587 1 596 . 1 1 154 154 ARG H H 1 8.085 0.030 . 1 . . . . . 190 ARG H . 27587 1 597 . 1 1 154 154 ARG C C 13 178.302 0.000 . 1 . . . . . 190 ARG C . 27587 1 598 . 1 1 154 154 ARG CA C 13 58.639 0.091 . 1 . . . . . 190 ARG CA . 27587 1 599 . 1 1 154 154 ARG CB C 13 31.223 0.000 . 1 . . . . . 190 ARG CB . 27587 1 600 . 1 1 154 154 ARG N N 15 115.927 0.025 . 1 . . . . . 190 ARG N . 27587 1 601 . 1 1 155 155 TYR H H 1 8.084 0.029 . 1 . . . . . 191 TYR H . 27587 1 602 . 1 1 155 155 TYR C C 13 176.251 0.000 . 1 . . . . . 191 TYR C . 27587 1 603 . 1 1 155 155 TYR CA C 13 58.016 0.103 . 1 . . . . . 191 TYR CA . 27587 1 604 . 1 1 155 155 TYR CB C 13 40.699 0.000 . 1 . . . . . 191 TYR CB . 27587 1 605 . 1 1 155 155 TYR N N 15 112.254 0.057 . 1 . . . . . 191 TYR N . 27587 1 606 . 1 1 156 156 ALA H H 1 7.924 0.027 . 1 . . . . . 192 ALA H . 27587 1 607 . 1 1 156 156 ALA C C 13 176.087 0.000 . 1 . . . . . 192 ALA C . 27587 1 608 . 1 1 156 156 ALA CA C 13 51.339 0.053 . 1 . . . . . 192 ALA CA . 27587 1 609 . 1 1 156 156 ALA CB C 13 20.880 0.014 . 1 . . . . . 192 ALA CB . 27587 1 610 . 1 1 156 156 ALA N N 15 124.108 0.049 . 1 . . . . . 192 ALA N . 27587 1 611 . 1 1 157 157 THR H H 1 7.146 0.028 . 1 . . . . . 193 THR H . 27587 1 612 . 1 1 157 157 THR CA C 13 62.781 0.063 . 1 . . . . . 193 THR CA . 27587 1 613 . 1 1 157 157 THR CB C 13 71.630 0.000 . 1 . . . . . 193 THR CB . 27587 1 614 . 1 1 157 157 THR N N 15 114.465 0.024 . 1 . . . . . 193 THR N . 27587 1 stop_ save_