data_50403 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50403 _Entry.Title ; hFOXO4_FHCR3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-07-22 _Entry.Accession_date 2020-07-22 _Entry.Last_release_date 2020-07-22 _Entry.Original_release_date 2020-07-22 _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 Benjamin Bourgeois . . . . 50403 2 Tobias Madl . . . . 50403 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50403 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 226 50403 '15N chemical shifts' 118 50403 '1H chemical shifts' 119 50403 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-08-11 . original BMRB . 50403 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50398 'human FOXO4 86_207' 50403 BMRB 50401 'human hFOXO4 240_280' 50403 BMRB 50402 'human hFOXO4 465-500' 50403 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50403 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34320339 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Multiple regulatory intrinsically disordered motifs control FOXO4 transcription factor binding and function ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Rep.' _Citation.Journal_name_full 'Cell reports' _Citation.Journal_volume 36 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2211-1247 _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 109446 _Citation.Page_last 109446 _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 Benjamin Bourgeois B. . . . 50403 1 2 Tianshu Gui T. . . . 50403 1 3 Diana Hoogeboom D. . . . 50403 1 4 Henry Hocking H. G. . . 50403 1 5 Gesa Richter G. . . . 50403 1 6 Emil Spreitzer E. . . . 50403 1 7 Martin Viertler M. . . . 50403 1 8 Klaus Richter K. . . . 50403 1 9 Tobias Madl T. . . . 50403 1 10 Boudewijn Burgering . . . . 50403 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50403 _Assembly.ID 1 _Assembly.Name 'human hFOXO4 FHCR3' _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 'human hFOXO4 FHCR3' 1 $entity_1 . . yes native no no . . . 50403 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50403 _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 ; GAVTGPRKGGSRRNAWGNQS YAELISQAIESAPEKRLTLA QIYEWMVRTVPYFKDKGDSN SSAGWKNSIRHNLSLHSKFI KVHNEATGKSSWWMLNPEGG KSGKAPRRRAASMDSSTEAA SQDRMPQDLDLDMYMENLEC DMDNIISDLMDEGEGLDFNF EPDP ; _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 164 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 86 GLY . 50403 1 2 87 ALA . 50403 1 3 88 VAL . 50403 1 4 89 THR . 50403 1 5 90 GLY . 50403 1 6 91 PRO . 50403 1 7 92 ARG . 50403 1 8 93 LYS . 50403 1 9 94 GLY . 50403 1 10 95 GLY . 50403 1 11 96 SER . 50403 1 12 97 ARG . 50403 1 13 98 ARG . 50403 1 14 99 ASN . 50403 1 15 100 ALA . 50403 1 16 101 TRP . 50403 1 17 102 GLY . 50403 1 18 103 ASN . 50403 1 19 104 GLN . 50403 1 20 105 SER . 50403 1 21 106 TYR . 50403 1 22 107 ALA . 50403 1 23 108 GLU . 50403 1 24 109 LEU . 50403 1 25 110 ILE . 50403 1 26 111 SER . 50403 1 27 112 GLN . 50403 1 28 113 ALA . 50403 1 29 114 ILE . 50403 1 30 115 GLU . 50403 1 31 116 SER . 50403 1 32 117 ALA . 50403 1 33 118 PRO . 50403 1 34 119 GLU . 50403 1 35 120 LYS . 50403 1 36 121 ARG . 50403 1 37 122 LEU . 50403 1 38 123 THR . 50403 1 39 124 LEU . 50403 1 40 125 ALA . 50403 1 41 126 GLN . 50403 1 42 127 ILE . 50403 1 43 128 TYR . 50403 1 44 129 GLU . 50403 1 45 130 TRP . 50403 1 46 131 MET . 50403 1 47 132 VAL . 50403 1 48 133 ARG . 50403 1 49 134 THR . 50403 1 50 135 VAL . 50403 1 51 136 PRO . 50403 1 52 137 TYR . 50403 1 53 138 PHE . 50403 1 54 139 LYS . 50403 1 55 140 ASP . 50403 1 56 141 LYS . 50403 1 57 142 GLY . 50403 1 58 143 ASP . 50403 1 59 144 SER . 50403 1 60 145 ASN . 50403 1 61 146 SER . 50403 1 62 147 SER . 50403 1 63 148 ALA . 50403 1 64 149 GLY . 50403 1 65 150 TRP . 50403 1 66 151 LYS . 50403 1 67 152 ASN . 50403 1 68 153 SER . 50403 1 69 154 ILE . 50403 1 70 155 ARG . 50403 1 71 156 HIS . 50403 1 72 157 ASN . 50403 1 73 158 LEU . 50403 1 74 159 SER . 50403 1 75 160 LEU . 50403 1 76 161 HIS . 50403 1 77 162 SER . 50403 1 78 163 LYS . 50403 1 79 164 PHE . 50403 1 80 165 ILE . 50403 1 81 166 LYS . 50403 1 82 167 VAL . 50403 1 83 168 HIS . 50403 1 84 169 ASN . 50403 1 85 170 GLU . 50403 1 86 171 ALA . 50403 1 87 172 THR . 50403 1 88 173 GLY . 50403 1 89 174 LYS . 50403 1 90 175 SER . 50403 1 91 176 SER . 50403 1 92 177 TRP . 50403 1 93 178 TRP . 50403 1 94 179 MET . 50403 1 95 180 LEU . 50403 1 96 181 ASN . 50403 1 97 182 PRO . 50403 1 98 183 GLU . 50403 1 99 184 GLY . 50403 1 100 185 GLY . 50403 1 101 186 LYS . 50403 1 102 187 SER . 50403 1 103 188 GLY . 50403 1 104 189 LYS . 50403 1 105 190 ALA . 50403 1 106 191 PRO . 50403 1 107 192 ARG . 50403 1 108 193 ARG . 50403 1 109 194 ARG . 50403 1 110 195 ALA . 50403 1 111 196 ALA . 50403 1 112 197 SER . 50403 1 113 198 MET . 50403 1 114 199 ASP . 50403 1 115 200 SER . 50403 1 116 201 SER . 50403 1 117 202 THR . 50403 1 118 203 GLU . 50403 1 119 204 ALA . 50403 1 120 205 ALA . 50403 1 121 206 SER . 50403 1 122 207 GLN . 50403 1 123 208 ASP . 50403 1 124 209 ARG . 50403 1 125 210 MET . 50403 1 126 211 PRO . 50403 1 127 212 GLN . 50403 1 128 213 ASP . 50403 1 129 214 LEU . 50403 1 130 215 ASP . 50403 1 131 216 LEU . 50403 1 132 217 ASP . 50403 1 133 218 MET . 50403 1 134 219 TYR . 50403 1 135 220 MET . 50403 1 136 221 GLU . 50403 1 137 222 ASN . 50403 1 138 223 LEU . 50403 1 139 224 GLU . 50403 1 140 225 CYS . 50403 1 141 226 ASP . 50403 1 142 227 MET . 50403 1 143 228 ASP . 50403 1 144 229 ASN . 50403 1 145 230 ILE . 50403 1 146 231 ILE . 50403 1 147 232 SER . 50403 1 148 233 ASP . 50403 1 149 234 LEU . 50403 1 150 235 MET . 50403 1 151 236 ASP . 50403 1 152 237 GLU . 50403 1 153 238 GLY . 50403 1 154 239 GLU . 50403 1 155 240 GLY . 50403 1 156 241 LEU . 50403 1 157 242 ASP . 50403 1 158 243 PHE . 50403 1 159 244 ASN . 50403 1 160 245 PHE . 50403 1 161 246 GLU . 50403 1 162 247 PRO . 50403 1 163 248 ASP . 50403 1 164 249 PRO . 50403 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 50403 1 . ALA 2 2 50403 1 . VAL 3 3 50403 1 . THR 4 4 50403 1 . GLY 5 5 50403 1 . PRO 6 6 50403 1 . ARG 7 7 50403 1 . LYS 8 8 50403 1 . GLY 9 9 50403 1 . GLY 10 10 50403 1 . SER 11 11 50403 1 . ARG 12 12 50403 1 . ARG 13 13 50403 1 . ASN 14 14 50403 1 . ALA 15 15 50403 1 . TRP 16 16 50403 1 . GLY 17 17 50403 1 . ASN 18 18 50403 1 . GLN 19 19 50403 1 . SER 20 20 50403 1 . TYR 21 21 50403 1 . ALA 22 22 50403 1 . GLU 23 23 50403 1 . LEU 24 24 50403 1 . ILE 25 25 50403 1 . SER 26 26 50403 1 . GLN 27 27 50403 1 . ALA 28 28 50403 1 . ILE 29 29 50403 1 . GLU 30 30 50403 1 . SER 31 31 50403 1 . ALA 32 32 50403 1 . PRO 33 33 50403 1 . GLU 34 34 50403 1 . LYS 35 35 50403 1 . ARG 36 36 50403 1 . LEU 37 37 50403 1 . THR 38 38 50403 1 . LEU 39 39 50403 1 . ALA 40 40 50403 1 . GLN 41 41 50403 1 . ILE 42 42 50403 1 . TYR 43 43 50403 1 . GLU 44 44 50403 1 . TRP 45 45 50403 1 . MET 46 46 50403 1 . VAL 47 47 50403 1 . ARG 48 48 50403 1 . THR 49 49 50403 1 . VAL 50 50 50403 1 . PRO 51 51 50403 1 . TYR 52 52 50403 1 . PHE 53 53 50403 1 . LYS 54 54 50403 1 . ASP 55 55 50403 1 . LYS 56 56 50403 1 . GLY 57 57 50403 1 . ASP 58 58 50403 1 . SER 59 59 50403 1 . ASN 60 60 50403 1 . SER 61 61 50403 1 . SER 62 62 50403 1 . ALA 63 63 50403 1 . GLY 64 64 50403 1 . TRP 65 65 50403 1 . LYS 66 66 50403 1 . ASN 67 67 50403 1 . SER 68 68 50403 1 . ILE 69 69 50403 1 . ARG 70 70 50403 1 . HIS 71 71 50403 1 . ASN 72 72 50403 1 . LEU 73 73 50403 1 . SER 74 74 50403 1 . LEU 75 75 50403 1 . HIS 76 76 50403 1 . SER 77 77 50403 1 . LYS 78 78 50403 1 . PHE 79 79 50403 1 . ILE 80 80 50403 1 . LYS 81 81 50403 1 . VAL 82 82 50403 1 . HIS 83 83 50403 1 . ASN 84 84 50403 1 . GLU 85 85 50403 1 . ALA 86 86 50403 1 . THR 87 87 50403 1 . GLY 88 88 50403 1 . LYS 89 89 50403 1 . SER 90 90 50403 1 . SER 91 91 50403 1 . TRP 92 92 50403 1 . TRP 93 93 50403 1 . MET 94 94 50403 1 . LEU 95 95 50403 1 . ASN 96 96 50403 1 . PRO 97 97 50403 1 . GLU 98 98 50403 1 . GLY 99 99 50403 1 . GLY 100 100 50403 1 . LYS 101 101 50403 1 . SER 102 102 50403 1 . GLY 103 103 50403 1 . LYS 104 104 50403 1 . ALA 105 105 50403 1 . PRO 106 106 50403 1 . ARG 107 107 50403 1 . ARG 108 108 50403 1 . ARG 109 109 50403 1 . ALA 110 110 50403 1 . ALA 111 111 50403 1 . SER 112 112 50403 1 . MET 113 113 50403 1 . ASP 114 114 50403 1 . SER 115 115 50403 1 . SER 116 116 50403 1 . THR 117 117 50403 1 . GLU 118 118 50403 1 . ALA 119 119 50403 1 . ALA 120 120 50403 1 . SER 121 121 50403 1 . GLN 122 122 50403 1 . ASP 123 123 50403 1 . ARG 124 124 50403 1 . MET 125 125 50403 1 . PRO 126 126 50403 1 . GLN 127 127 50403 1 . ASP 128 128 50403 1 . LEU 129 129 50403 1 . ASP 130 130 50403 1 . LEU 131 131 50403 1 . ASP 132 132 50403 1 . MET 133 133 50403 1 . TYR 134 134 50403 1 . MET 135 135 50403 1 . GLU 136 136 50403 1 . ASN 137 137 50403 1 . LEU 138 138 50403 1 . GLU 139 139 50403 1 . CYS 140 140 50403 1 . ASP 141 141 50403 1 . MET 142 142 50403 1 . ASP 143 143 50403 1 . ASN 144 144 50403 1 . ILE 145 145 50403 1 . ILE 146 146 50403 1 . SER 147 147 50403 1 . ASP 148 148 50403 1 . LEU 149 149 50403 1 . MET 150 150 50403 1 . ASP 151 151 50403 1 . GLU 152 152 50403 1 . GLY 153 153 50403 1 . GLU 154 154 50403 1 . GLY 155 155 50403 1 . LEU 156 156 50403 1 . ASP 157 157 50403 1 . PHE 158 158 50403 1 . ASN 159 159 50403 1 . PHE 160 160 50403 1 . GLU 161 161 50403 1 . PRO 162 162 50403 1 . ASP 163 163 50403 1 . PRO 164 164 50403 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 50403 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50403 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 50403 _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 . . pETZ1a . . . 50403 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50403 _Sample.ID 1 _Sample.Name hFOXO4_FHCR3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 hFOXO4_FHCR3 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 50403 1 2 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 50403 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50403 1 4 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 50403 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 50403 _Sample_condition_list.ID 1 _Sample_condition_list.Name condition _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' 0.15 . M 50403 1 pH 7.5 . pH 50403 1 pressure 1 . atm 50403 1 temperature 298 . K 50403 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50403 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50403 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50403 _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 processing . 50403 2 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 50403 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name bruker _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 50403 _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 . . . . . . . . . . . . . . . . . 50403 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50403 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50403 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50403 1 5 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50403 1 6 '3D HN(CA)NNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50403 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 50403 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference _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 4.7 internal indirect . . . . . . 50403 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 50403 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 50403 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 50403 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name shift_list _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50403 1 2 '3D HNCACB' . . . 50403 1 3 '3D CBCA(CO)NH' . . . 50403 1 4 '3D HNCO' . . . 50403 1 5 '3D HNCACO' . . . 50403 1 6 '3D HN(CA)NNH' . . . 50403 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 . . 50403 1 2 $software_2 . . 50403 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 1 1 GLY H H 1 8.246 0.003 . . . . . . . 86 GLY HN . 50403 1 2 . 1 . 1 1 1 GLY CA C 13 44.695 0.000 . . . . . . . 86 GLY CA . 50403 1 3 . 1 . 1 1 1 GLY N N 15 110.521 0.010 . . . . . . . 86 GLY N . 50403 1 4 . 1 . 1 2 2 ALA H H 1 7.989 0.001 . . . . . . . 87 ALA HN . 50403 1 5 . 1 . 1 2 2 ALA CA C 13 51.977 0.039 . . . . . . . 87 ALA CA . 50403 1 6 . 1 . 1 2 2 ALA CB C 13 18.558 0.006 . . . . . . . 87 ALA CB . 50403 1 7 . 1 . 1 2 2 ALA N N 15 124.011 0.004 . . . . . . . 87 ALA N . 50403 1 8 . 1 . 1 3 3 VAL H H 1 8.083 0.003 . . . . . . . 88 VAL HN . 50403 1 9 . 1 . 1 3 3 VAL CA C 13 61.887 0.000 . . . . . . . 88 VAL CA . 50403 1 10 . 1 . 1 3 3 VAL CB C 13 31.782 0.000 . . . . . . . 88 VAL CB . 50403 1 11 . 1 . 1 3 3 VAL N N 15 119.835 0.008 . . . . . . . 88 VAL N . 50403 1 12 . 1 . 1 4 4 THR H H 1 8.055 0.002 . . . . . . . 89 THR HN . 50403 1 13 . 1 . 1 4 4 THR CA C 13 61.094 0.027 . . . . . . . 89 THR CA . 50403 1 14 . 1 . 1 4 4 THR CB C 13 69.467 0.015 . . . . . . . 89 THR CB . 50403 1 15 . 1 . 1 4 4 THR N N 15 117.564 0.010 . . . . . . . 89 THR N . 50403 1 16 . 1 . 1 5 5 GLY H H 1 8.072 0.003 . . . . . . . 90 GLY HN . 50403 1 17 . 1 . 1 5 5 GLY CA C 13 44.106 0.000 . . . . . . . 90 GLY CA . 50403 1 18 . 1 . 1 5 5 GLY N N 15 111.341 0.014 . . . . . . . 90 GLY N . 50403 1 19 . 1 . 1 19 19 GLN C C 13 174.862 0.000 . . . . . . . 104 GLN C . 50403 1 20 . 1 . 1 19 19 GLN CA C 13 55.517 0.000 . . . . . . . 104 GLN CA . 50403 1 21 . 1 . 1 19 19 GLN CB C 13 29.493 0.000 . . . . . . . 104 GLN CB . 50403 1 22 . 1 . 1 20 20 SER H H 1 8.699 0.005 . . . . . . . 105 SER HN . 50403 1 23 . 1 . 1 20 20 SER CA C 13 57.002 0.000 . . . . . . . 105 SER CA . 50403 1 24 . 1 . 1 20 20 SER CB C 13 64.551 0.000 . . . . . . . 105 SER CB . 50403 1 25 . 1 . 1 20 20 SER N N 15 118.627 0.003 . . . . . . . 105 SER N . 50403 1 26 . 1 . 1 21 21 TYR H H 1 8.840 0.004 . . . . . . . 106 TYR HN . 50403 1 27 . 1 . 1 21 21 TYR CA C 13 62.782 0.013 . . . . . . . 106 TYR CA . 50403 1 28 . 1 . 1 21 21 TYR CB C 13 37.618 0.000 . . . . . . . 106 TYR CB . 50403 1 29 . 1 . 1 21 21 TYR N N 15 119.996 0.000 . . . . . . . 106 TYR N . 50403 1 30 . 1 . 1 22 22 ALA H H 1 8.588 0.001 . . . . . . . 107 ALA HN . 50403 1 31 . 1 . 1 22 22 ALA CA C 13 55.487 0.000 . . . . . . . 107 ALA CA . 50403 1 32 . 1 . 1 22 22 ALA CB C 13 16.577 0.008 . . . . . . . 107 ALA CB . 50403 1 33 . 1 . 1 22 22 ALA N N 15 119.409 0.000 . . . . . . . 107 ALA N . 50403 1 34 . 1 . 1 23 23 GLU H H 1 7.874 0.001 . . . . . . . 108 GLU HN . 50403 1 35 . 1 . 1 23 23 GLU CA C 13 58.947 0.000 . . . . . . . 108 GLU CA . 50403 1 36 . 1 . 1 23 23 GLU CB C 13 28.782 0.000 . . . . . . . 108 GLU CB . 50403 1 37 . 1 . 1 23 23 GLU N N 15 119.948 0.020 . . . . . . . 108 GLU N . 50403 1 38 . 1 . 1 24 24 LEU H H 1 7.877 0.000 . . . . . . . 109 LEU HN . 50403 1 39 . 1 . 1 24 24 LEU CA C 13 57.812 0.000 . . . . . . . 109 LEU CA . 50403 1 40 . 1 . 1 24 24 LEU CB C 13 41.702 0.000 . . . . . . . 109 LEU CB . 50403 1 41 . 1 . 1 24 24 LEU N N 15 121.415 0.000 . . . . . . . 109 LEU N . 50403 1 42 . 1 . 1 25 25 ILE H H 1 8.422 0.002 . . . . . . . 110 ILE HN . 50403 1 43 . 1 . 1 25 25 ILE CA C 13 65.134 0.001 . . . . . . . 110 ILE CA . 50403 1 44 . 1 . 1 25 25 ILE CB C 13 37.048 0.006 . . . . . . . 110 ILE CB . 50403 1 45 . 1 . 1 25 25 ILE N N 15 117.883 0.051 . . . . . . . 110 ILE N . 50403 1 46 . 1 . 1 26 26 SER H H 1 7.795 0.001 . . . . . . . 111 SER HN . 50403 1 47 . 1 . 1 26 26 SER CA C 13 62.419 0.019 . . . . . . . 111 SER CA . 50403 1 48 . 1 . 1 26 26 SER CB C 13 62.419 0.019 . . . . . . . 111 SER CB . 50403 1 49 . 1 . 1 26 26 SER N N 15 113.125 0.000 . . . . . . . 111 SER N . 50403 1 50 . 1 . 1 27 27 GLN H H 1 7.597 0.001 . . . . . . . 112 GLN HN . 50403 1 51 . 1 . 1 27 27 GLN CA C 13 58.401 0.019 . . . . . . . 112 GLN CA . 50403 1 52 . 1 . 1 27 27 GLN CB C 13 27.655 0.017 . . . . . . . 112 GLN CB . 50403 1 53 . 1 . 1 27 27 GLN N N 15 120.671 0.000 . . . . . . . 112 GLN N . 50403 1 54 . 1 . 1 28 28 ALA H H 1 7.252 0.001 . . . . . . . 113 ALA HN . 50403 1 55 . 1 . 1 28 28 ALA CA C 13 54.163 0.008 . . . . . . . 113 ALA CA . 50403 1 56 . 1 . 1 28 28 ALA CB C 13 15.715 0.013 . . . . . . . 113 ALA CB . 50403 1 57 . 1 . 1 28 28 ALA N N 15 123.948 0.000 . . . . . . . 113 ALA N . 50403 1 58 . 1 . 1 29 29 ILE H H 1 7.677 0.003 . . . . . . . 114 ILE HN . 50403 1 59 . 1 . 1 29 29 ILE CA C 13 65.722 0.015 . . . . . . . 114 ILE CA . 50403 1 60 . 1 . 1 29 29 ILE CB C 13 37.375 0.023 . . . . . . . 114 ILE CB . 50403 1 61 . 1 . 1 29 29 ILE N N 15 118.030 0.000 . . . . . . . 114 ILE N . 50403 1 62 . 1 . 1 30 30 GLU H H 1 8.235 0.001 . . . . . . . 115 GLU HN . 50403 1 63 . 1 . 1 30 30 GLU CA C 13 58.378 0.000 . . . . . . . 115 GLU CA . 50403 1 64 . 1 . 1 30 30 GLU CB C 13 28.876 0.000 . . . . . . . 115 GLU CB . 50403 1 65 . 1 . 1 30 30 GLU N N 15 116.230 0.031 . . . . . . . 115 GLU N . 50403 1 66 . 1 . 1 31 31 SER H H 1 7.247 0.001 . . . . . . . 116 SER HN . 50403 1 67 . 1 . 1 31 31 SER CA C 13 58.828 0.043 . . . . . . . 116 SER CA . 50403 1 68 . 1 . 1 31 31 SER CB C 13 63.398 0.025 . . . . . . . 116 SER CB . 50403 1 69 . 1 . 1 31 31 SER N N 15 111.804 0.000 . . . . . . . 116 SER N . 50403 1 70 . 1 . 1 32 32 ALA H H 1 7.334 0.000 . . . . . . . 117 ALA HN . 50403 1 71 . 1 . 1 32 32 ALA CA C 13 49.920 0.000 . . . . . . . 117 ALA CA . 50403 1 72 . 1 . 1 32 32 ALA CB C 13 17.760 0.000 . . . . . . . 117 ALA CB . 50403 1 73 . 1 . 1 32 32 ALA N N 15 128.451 0.000 . . . . . . . 117 ALA N . 50403 1 74 . 1 . 1 35 35 LYS H H 1 8.037 0.001 . . . . . . . 120 LYS HN . 50403 1 75 . 1 . 1 35 35 LYS CA C 13 55.488 0.000 . . . . . . . 120 LYS CA . 50403 1 76 . 1 . 1 35 35 LYS CB C 13 28.023 0.043 . . . . . . . 120 LYS CB . 50403 1 77 . 1 . 1 35 35 LYS N N 15 114.085 0.000 . . . . . . . 120 LYS N . 50403 1 78 . 1 . 1 36 36 ARG H H 1 6.593 0.001 . . . . . . . 121 ARG HN . 50403 1 79 . 1 . 1 36 36 ARG CA C 13 53.464 0.000 . . . . . . . 121 ARG CA . 50403 1 80 . 1 . 1 36 36 ARG CB C 13 31.463 0.000 . . . . . . . 121 ARG CB . 50403 1 81 . 1 . 1 36 36 ARG N N 15 109.823 0.000 . . . . . . . 121 ARG N . 50403 1 82 . 1 . 1 37 37 LEU H H 1 8.505 0.000 . . . . . . . 122 LEU HN . 50403 1 83 . 1 . 1 37 37 LEU CA C 13 53.763 0.000 . . . . . . . 122 LEU CA . 50403 1 84 . 1 . 1 37 37 LEU CB C 13 48.460 0.000 . . . . . . . 122 LEU CB . 50403 1 85 . 1 . 1 37 37 LEU N N 15 120.233 0.000 . . . . . . . 122 LEU N . 50403 1 86 . 1 . 1 38 38 THR H H 1 8.819 0.005 . . . . . . . 123 THR HN . 50403 1 87 . 1 . 1 38 38 THR CA C 13 60.227 0.016 . . . . . . . 123 THR CA . 50403 1 88 . 1 . 1 38 38 THR CB C 13 70.675 0.035 . . . . . . . 123 THR CB . 50403 1 89 . 1 . 1 38 38 THR N N 15 112.738 0.008 . . . . . . . 123 THR N . 50403 1 90 . 1 . 1 39 39 LEU H H 1 9.234 0.003 . . . . . . . 124 LEU HN . 50403 1 91 . 1 . 1 39 39 LEU CA C 13 58.110 0.026 . . . . . . . 124 LEU CA . 50403 1 92 . 1 . 1 39 39 LEU CB C 13 40.696 0.000 . . . . . . . 124 LEU CB . 50403 1 93 . 1 . 1 39 39 LEU N N 15 122.263 0.133 . . . . . . . 124 LEU N . 50403 1 94 . 1 . 1 40 40 ALA H H 1 8.160 0.002 . . . . . . . 125 ALA HN . 50403 1 95 . 1 . 1 40 40 ALA CA C 13 54.890 0.008 . . . . . . . 125 ALA CA . 50403 1 96 . 1 . 1 40 40 ALA CB C 13 17.419 0.006 . . . . . . . 125 ALA CB . 50403 1 97 . 1 . 1 40 40 ALA N N 15 117.793 0.006 . . . . . . . 125 ALA N . 50403 1 98 . 1 . 1 41 41 GLN H H 1 7.543 0.001 . . . . . . . 126 GLN HN . 50403 1 99 . 1 . 1 41 41 GLN CA C 13 57.985 0.020 . . . . . . . 126 GLN CA . 50403 1 100 . 1 . 1 41 41 GLN CB C 13 29.467 0.000 . . . . . . . 126 GLN CB . 50403 1 101 . 1 . 1 41 41 GLN N N 15 116.499 0.000 . . . . . . . 126 GLN N . 50403 1 102 . 1 . 1 42 42 ILE H H 1 8.238 0.004 . . . . . . . 127 ILE HN . 50403 1 103 . 1 . 1 42 42 ILE CA C 13 66.266 0.000 . . . . . . . 127 ILE CA . 50403 1 104 . 1 . 1 42 42 ILE CB C 13 36.548 0.000 . . . . . . . 127 ILE CB . 50403 1 105 . 1 . 1 42 42 ILE N N 15 124.999 0.000 . . . . . . . 127 ILE N . 50403 1 106 . 1 . 1 43 43 TYR H H 1 8.077 0.000 . . . . . . . 128 TYR HN . 50403 1 107 . 1 . 1 43 43 TYR CA C 13 56.005 0.000 . . . . . . . 128 TYR CA . 50403 1 108 . 1 . 1 43 43 TYR CB C 13 37.530 0.000 . . . . . . . 128 TYR CB . 50403 1 109 . 1 . 1 43 43 TYR N N 15 118.699 0.000 . . . . . . . 128 TYR N . 50403 1 110 . 1 . 1 44 44 GLU H H 1 8.033 0.002 . . . . . . . 129 GLU HN . 50403 1 111 . 1 . 1 44 44 GLU CA C 13 59.048 0.000 . . . . . . . 129 GLU CA . 50403 1 112 . 1 . 1 44 44 GLU CB C 13 28.800 0.000 . . . . . . . 129 GLU CB . 50403 1 113 . 1 . 1 44 44 GLU N N 15 117.696 0.000 . . . . . . . 129 GLU N . 50403 1 114 . 1 . 1 45 45 TRP H H 1 7.922 0.000 . . . . . . . 130 TRP HN . 50403 1 115 . 1 . 1 45 45 TRP N N 15 121.175 0.000 . . . . . . . 130 TRP N . 50403 1 116 . 1 . 1 47 47 VAL H H 1 7.432 0.002 . . . . . . . 132 VAL HN . 50403 1 117 . 1 . 1 47 47 VAL CA C 13 64.433 0.040 . . . . . . . 132 VAL CA . 50403 1 118 . 1 . 1 47 47 VAL CB C 13 31.081 0.000 . . . . . . . 132 VAL CB . 50403 1 119 . 1 . 1 47 47 VAL N N 15 115.915 0.000 . . . . . . . 132 VAL N . 50403 1 120 . 1 . 1 48 48 ARG H H 1 7.606 0.000 . . . . . . . 133 ARG HN . 50403 1 121 . 1 . 1 48 48 ARG CA C 13 57.598 0.100 . . . . . . . 133 ARG CA . 50403 1 122 . 1 . 1 48 48 ARG CB C 13 30.220 0.034 . . . . . . . 133 ARG CB . 50403 1 123 . 1 . 1 48 48 ARG N N 15 116.978 0.000 . . . . . . . 133 ARG N . 50403 1 124 . 1 . 1 49 49 THR H H 1 7.398 0.002 . . . . . . . 134 THR HN . 50403 1 125 . 1 . 1 49 49 THR CA C 13 63.970 0.007 . . . . . . . 134 THR CA . 50403 1 126 . 1 . 1 49 49 THR CB C 13 69.258 0.014 . . . . . . . 134 THR CB . 50403 1 127 . 1 . 1 49 49 THR N N 15 112.089 0.000 . . . . . . . 134 THR N . 50403 1 128 . 1 . 1 50 50 VAL H H 1 7.835 0.003 . . . . . . . 135 VAL HN . 50403 1 129 . 1 . 1 50 50 VAL CA C 13 59.583 0.000 . . . . . . . 135 VAL CA . 50403 1 130 . 1 . 1 50 50 VAL CB C 13 31.224 0.000 . . . . . . . 135 VAL CB . 50403 1 131 . 1 . 1 50 50 VAL N N 15 124.718 0.000 . . . . . . . 135 VAL N . 50403 1 132 . 1 . 1 51 51 PRO CA C 13 62.877 0.000 . . . . . . . 136 PRO CA . 50403 1 133 . 1 . 1 51 51 PRO CB C 13 31.205 0.000 . . . . . . . 136 PRO CB . 50403 1 134 . 1 . 1 52 52 TYR CA C 13 60.201 0.000 . . . . . . . 137 TYR CA . 50403 1 135 . 1 . 1 52 52 TYR CB C 13 38.401 0.000 . . . . . . . 137 TYR CB . 50403 1 136 . 1 . 1 53 53 PHE H H 1 7.279 0.005 . . . . . . . 138 PHE HN . 50403 1 137 . 1 . 1 53 53 PHE CA C 13 57.990 0.000 . . . . . . . 138 PHE CA . 50403 1 138 . 1 . 1 53 53 PHE CB C 13 37.263 0.029 . . . . . . . 138 PHE CB . 50403 1 139 . 1 . 1 53 53 PHE N N 15 113.449 0.000 . . . . . . . 138 PHE N . 50403 1 140 . 1 . 1 54 54 LYS H H 1 7.351 0.002 . . . . . . . 139 LYS HN . 50403 1 141 . 1 . 1 54 54 LYS CA C 13 58.464 0.035 . . . . . . . 139 LYS CA . 50403 1 142 . 1 . 1 54 54 LYS CB C 13 31.785 0.022 . . . . . . . 139 LYS CB . 50403 1 143 . 1 . 1 54 54 LYS N N 15 120.453 0.000 . . . . . . . 139 LYS N . 50403 1 144 . 1 . 1 55 55 ASP H H 1 8.021 0.001 . . . . . . . 140 ASP HN . 50403 1 145 . 1 . 1 55 55 ASP CA C 13 53.724 0.014 . . . . . . . 140 ASP CA . 50403 1 146 . 1 . 1 55 55 ASP CB C 13 39.919 0.027 . . . . . . . 140 ASP CB . 50403 1 147 . 1 . 1 55 55 ASP N N 15 116.877 0.000 . . . . . . . 140 ASP N . 50403 1 148 . 1 . 1 56 56 LYS H H 1 7.628 0.002 . . . . . . . 141 LYS HN . 50403 1 149 . 1 . 1 56 56 LYS CA C 13 55.211 0.000 . . . . . . . 141 LYS CA . 50403 1 150 . 1 . 1 56 56 LYS CB C 13 31.510 0.000 . . . . . . . 141 LYS CB . 50403 1 151 . 1 . 1 56 56 LYS N N 15 119.688 0.000 . . . . . . . 141 LYS N . 50403 1 152 . 1 . 1 57 57 GLY H H 1 8.423 0.000 . . . . . . . 142 GLY HN . 50403 1 153 . 1 . 1 57 57 GLY CA C 13 45.954 0.002 . . . . . . . 142 GLY CA . 50403 1 154 . 1 . 1 57 57 GLY N N 15 108.190 0.000 . . . . . . . 142 GLY N . 50403 1 155 . 1 . 1 58 58 ASP H H 1 8.077 0.002 . . . . . . . 143 ASP HN . 50403 1 156 . 1 . 1 58 58 ASP CA C 13 53.154 0.000 . . . . . . . 143 ASP CA . 50403 1 157 . 1 . 1 58 58 ASP CB C 13 40.596 0.000 . . . . . . . 143 ASP CB . 50403 1 158 . 1 . 1 58 58 ASP N N 15 119.622 0.010 . . . . . . . 143 ASP N . 50403 1 159 . 1 . 1 67 67 ASN H H 1 7.621 0.000 . . . . . . . 152 ASN HN . 50403 1 160 . 1 . 1 67 67 ASN N N 15 119.337 0.000 . . . . . . . 152 ASN N . 50403 1 161 . 1 . 1 68 68 SER H H 1 8.033 0.000 . . . . . . . 153 SER HN . 50403 1 162 . 1 . 1 68 68 SER N N 15 117.484 0.000 . . . . . . . 153 SER N . 50403 1 163 . 1 . 1 69 69 ILE H H 1 8.023 0.001 . . . . . . . 154 ILE HN . 50403 1 164 . 1 . 1 69 69 ILE CA C 13 64.315 0.009 . . . . . . . 154 ILE CA . 50403 1 165 . 1 . 1 69 69 ILE CB C 13 35.811 0.000 . . . . . . . 154 ILE CB . 50403 1 166 . 1 . 1 69 69 ILE N N 15 124.787 0.000 . . . . . . . 154 ILE N . 50403 1 167 . 1 . 1 70 70 ARG H H 1 7.602 0.003 . . . . . . . 155 ARG HN . 50403 1 168 . 1 . 1 70 70 ARG CA C 13 59.871 0.011 . . . . . . . 155 ARG CA . 50403 1 169 . 1 . 1 70 70 ARG CB C 13 28.859 0.000 . . . . . . . 155 ARG CB . 50403 1 170 . 1 . 1 70 70 ARG N N 15 118.806 0.000 . . . . . . . 155 ARG N . 50403 1 171 . 1 . 1 71 71 HIS H H 1 8.283 0.002 . . . . . . . 156 HIS HN . 50403 1 172 . 1 . 1 71 71 HIS CA C 13 59.000 0.004 . . . . . . . 156 HIS CA . 50403 1 173 . 1 . 1 71 71 HIS CB C 13 30.197 0.050 . . . . . . . 156 HIS CB . 50403 1 174 . 1 . 1 71 71 HIS N N 15 118.183 0.000 . . . . . . . 156 HIS N . 50403 1 175 . 1 . 1 72 72 ASN H H 1 7.804 0.004 . . . . . . . 157 ASN HN . 50403 1 176 . 1 . 1 72 72 ASN CA C 13 57.523 0.000 . . . . . . . 157 ASN CA . 50403 1 177 . 1 . 1 72 72 ASN CB C 13 40.186 0.000 . . . . . . . 157 ASN CB . 50403 1 178 . 1 . 1 72 72 ASN N N 15 117.328 0.010 . . . . . . . 157 ASN N . 50403 1 179 . 1 . 1 75 75 LEU H H 1 7.421 0.000 . . . . . . . 160 LEU HN . 50403 1 180 . 1 . 1 75 75 LEU N N 15 120.838 0.000 . . . . . . . 160 LEU N . 50403 1 181 . 1 . 1 77 77 SER H H 1 7.951 0.000 . . . . . . . 162 SER HN . 50403 1 182 . 1 . 1 77 77 SER CA C 13 58.243 0.000 . . . . . . . 162 SER CA . 50403 1 183 . 1 . 1 77 77 SER CB C 13 63.359 0.000 . . . . . . . 162 SER CB . 50403 1 184 . 1 . 1 77 77 SER N N 15 116.592 0.000 . . . . . . . 162 SER N . 50403 1 185 . 1 . 1 78 78 LYS H H 1 8.211 0.005 . . . . . . . 163 LYS HN . 50403 1 186 . 1 . 1 78 78 LYS CA C 13 56.027 0.000 . . . . . . . 163 LYS CA . 50403 1 187 . 1 . 1 78 78 LYS CB C 13 31.753 0.000 . . . . . . . 163 LYS CB . 50403 1 188 . 1 . 1 78 78 LYS N N 15 120.321 0.001 . . . . . . . 163 LYS N . 50403 1 189 . 1 . 1 80 80 ILE H H 1 9.181 0.002 . . . . . . . 165 ILE HN . 50403 1 190 . 1 . 1 80 80 ILE CA C 13 58.979 0.051 . . . . . . . 165 ILE CA . 50403 1 191 . 1 . 1 80 80 ILE CB C 13 41.284 0.015 . . . . . . . 165 ILE CB . 50403 1 192 . 1 . 1 80 80 ILE N N 15 119.000 0.084 . . . . . . . 165 ILE N . 50403 1 193 . 1 . 1 81 81 LYS H H 1 7.891 0.005 . . . . . . . 166 LYS HN . 50403 1 194 . 1 . 1 81 81 LYS C C 13 175.561 0.007 . . . . . . . 166 LYS C . 50403 1 195 . 1 . 1 81 81 LYS CA C 13 54.220 0.054 . . . . . . . 166 LYS CA . 50403 1 196 . 1 . 1 81 81 LYS CB C 13 31.646 0.105 . . . . . . . 166 LYS CB . 50403 1 197 . 1 . 1 81 81 LYS N N 15 125.438 0.000 . . . . . . . 166 LYS N . 50403 1 198 . 1 . 1 82 82 VAL H H 1 8.849 0.005 . . . . . . . 167 VAL HN . 50403 1 199 . 1 . 1 82 82 VAL C C 13 173.679 0.011 . . . . . . . 167 VAL C . 50403 1 200 . 1 . 1 82 82 VAL CA C 13 60.601 0.036 . . . . . . . 167 VAL CA . 50403 1 201 . 1 . 1 82 82 VAL CB C 13 33.813 0.055 . . . . . . . 167 VAL CB . 50403 1 202 . 1 . 1 82 82 VAL N N 15 126.386 0.000 . . . . . . . 167 VAL N . 50403 1 203 . 1 . 1 83 83 HIS H H 1 8.291 0.005 . . . . . . . 168 HIS HN . 50403 1 204 . 1 . 1 83 83 HIS C C 13 173.464 0.000 . . . . . . . 168 HIS C . 50403 1 205 . 1 . 1 83 83 HIS CA C 13 56.376 0.000 . . . . . . . 168 HIS CA . 50403 1 206 . 1 . 1 83 83 HIS CB C 13 30.490 0.000 . . . . . . . 168 HIS CB . 50403 1 207 . 1 . 1 83 83 HIS N N 15 124.575 0.000 . . . . . . . 168 HIS N . 50403 1 208 . 1 . 1 84 84 ASN H H 1 7.714 0.011 . . . . . . . 169 ASN HN . 50403 1 209 . 1 . 1 84 84 ASN C C 13 174.111 0.000 . . . . . . . 169 ASN C . 50403 1 210 . 1 . 1 84 84 ASN CB C 13 38.323 0.068 . . . . . . . 169 ASN CB . 50403 1 211 . 1 . 1 84 84 ASN N N 15 119.439 0.005 . . . . . . . 169 ASN N . 50403 1 212 . 1 . 1 85 85 GLU H H 1 8.580 0.004 . . . . . . . 170 GLU HN . 50403 1 213 . 1 . 1 85 85 GLU C C 13 175.972 0.000 . . . . . . . 170 GLU C . 50403 1 214 . 1 . 1 85 85 GLU CA C 13 57.533 0.008 . . . . . . . 170 GLU CA . 50403 1 215 . 1 . 1 85 85 GLU CB C 13 28.831 0.030 . . . . . . . 170 GLU CB . 50403 1 216 . 1 . 1 85 85 GLU N N 15 123.934 0.000 . . . . . . . 170 GLU N . 50403 1 217 . 1 . 1 86 86 ALA H H 1 8.160 0.004 . . . . . . . 171 ALA HN . 50403 1 218 . 1 . 1 86 86 ALA C C 13 177.155 0.015 . . . . . . . 171 ALA C . 50403 1 219 . 1 . 1 86 86 ALA CA C 13 52.561 0.000 . . . . . . . 171 ALA CA . 50403 1 220 . 1 . 1 86 86 ALA CB C 13 18.061 0.000 . . . . . . . 171 ALA CB . 50403 1 221 . 1 . 1 86 86 ALA N N 15 122.393 0.000 . . . . . . . 171 ALA N . 50403 1 222 . 1 . 1 87 87 THR H H 1 7.650 0.002 . . . . . . . 172 THR HN . 50403 1 223 . 1 . 1 87 87 THR CA C 13 61.940 0.000 . . . . . . . 172 THR CA . 50403 1 224 . 1 . 1 87 87 THR CB C 13 68.966 0.000 . . . . . . . 172 THR CB . 50403 1 225 . 1 . 1 87 87 THR N N 15 111.917 0.000 . . . . . . . 172 THR N . 50403 1 226 . 1 . 1 93 93 TRP H H 1 9.046 0.002 . . . . . . . 178 TRP HN . 50403 1 227 . 1 . 1 93 93 TRP HE1 H 1 9.649 0.000 . . . . . . . 178 TRP HE1 . 50403 1 228 . 1 . 1 93 93 TRP CA C 13 56.235 0.000 . . . . . . . 178 TRP CA . 50403 1 229 . 1 . 1 93 93 TRP CB C 13 30.046 0.000 . . . . . . . 178 TRP CB . 50403 1 230 . 1 . 1 93 93 TRP N N 15 121.837 0.002 . . . . . . . 178 TRP N . 50403 1 231 . 1 . 1 94 94 MET H H 1 9.093 0.004 . . . . . . . 179 MET HN . 50403 1 232 . 1 . 1 94 94 MET CA C 13 53.993 0.003 . . . . . . . 179 MET CA . 50403 1 233 . 1 . 1 94 94 MET CB C 13 37.050 0.004 . . . . . . . 179 MET CB . 50403 1 234 . 1 . 1 94 94 MET N N 15 117.900 0.009 . . . . . . . 179 MET N . 50403 1 235 . 1 . 1 95 95 LEU H H 1 9.094 0.003 . . . . . . . 180 LEU HN . 50403 1 236 . 1 . 1 95 95 LEU CA C 13 54.074 0.000 . . . . . . . 180 LEU CA . 50403 1 237 . 1 . 1 95 95 LEU CB C 13 40.584 0.000 . . . . . . . 180 LEU CB . 50403 1 238 . 1 . 1 95 95 LEU N N 15 120.496 0.083 . . . . . . . 180 LEU N . 50403 1 239 . 1 . 1 96 96 ASN H H 1 8.578 0.003 . . . . . . . 181 ASN HN . 50403 1 240 . 1 . 1 96 96 ASN CA C 13 50.188 0.000 . . . . . . . 181 ASN CA . 50403 1 241 . 1 . 1 96 96 ASN CB C 13 38.508 0.000 . . . . . . . 181 ASN CB . 50403 1 242 . 1 . 1 96 96 ASN N N 15 122.037 0.054 . . . . . . . 181 ASN N . 50403 1 243 . 1 . 1 97 97 PRO CA C 13 63.680 0.000 . . . . . . . 182 PRO CA . 50403 1 244 . 1 . 1 97 97 PRO CB C 13 31.192 0.000 . . . . . . . 182 PRO CB . 50403 1 245 . 1 . 1 98 98 GLU H H 1 7.826 0.001 . . . . . . . 183 GLU HN . 50403 1 246 . 1 . 1 98 98 GLU CA C 13 56.074 0.000 . . . . . . . 183 GLU CA . 50403 1 247 . 1 . 1 98 98 GLU CB C 13 28.892 0.000 . . . . . . . 183 GLU CB . 50403 1 248 . 1 . 1 98 98 GLU N N 15 118.552 0.018 . . . . . . . 183 GLU N . 50403 1 249 . 1 . 1 99 99 GLY H H 1 7.918 0.000 . . . . . . . 184 GLY HN . 50403 1 250 . 1 . 1 99 99 GLY CA C 13 45.226 0.000 . . . . . . . 184 GLY CA . 50403 1 251 . 1 . 1 99 99 GLY N N 15 108.821 0.006 . . . . . . . 184 GLY N . 50403 1 252 . 1 . 1 100 100 GLY H H 1 8.077 0.001 . . . . . . . 185 GLY HN . 50403 1 253 . 1 . 1 100 100 GLY CA C 13 44.989 0.000 . . . . . . . 185 GLY CA . 50403 1 254 . 1 . 1 100 100 GLY N N 15 108.708 0.000 . . . . . . . 185 GLY N . 50403 1 255 . 1 . 1 103 103 GLY CA C 13 44.697 0.000 . . . . . . . 188 GLY CA . 50403 1 256 . 1 . 1 104 104 LYS H H 1 7.984 0.001 . . . . . . . 189 LYS HN . 50403 1 257 . 1 . 1 104 104 LYS CA C 13 55.445 0.000 . . . . . . . 189 LYS CA . 50403 1 258 . 1 . 1 104 104 LYS CB C 13 32.223 0.000 . . . . . . . 189 LYS CB . 50403 1 259 . 1 . 1 104 104 LYS N N 15 120.918 0.015 . . . . . . . 189 LYS N . 50403 1 260 . 1 . 1 105 105 ALA H H 1 8.189 0.002 . . . . . . . 190 ALA HN . 50403 1 261 . 1 . 1 105 105 ALA CA C 13 50.211 0.000 . . . . . . . 190 ALA CA . 50403 1 262 . 1 . 1 105 105 ALA CB C 13 17.349 0.000 . . . . . . . 190 ALA CB . 50403 1 263 . 1 . 1 105 105 ALA N N 15 126.719 0.008 . . . . . . . 190 ALA N . 50403 1 264 . 1 . 1 109 109 ARG H H 1 8.312 0.002 . . . . . . . 194 ARG HN . 50403 1 265 . 1 . 1 109 109 ARG CA C 13 55.564 0.000 . . . . . . . 194 ARG CA . 50403 1 266 . 1 . 1 109 109 ARG CB C 13 29.963 0.000 . . . . . . . 194 ARG CB . 50403 1 267 . 1 . 1 109 109 ARG N N 15 123.235 0.025 . . . . . . . 194 ARG N . 50403 1 268 . 1 . 1 110 110 ALA H H 1 8.264 0.005 . . . . . . . 195 ALA HN . 50403 1 269 . 1 . 1 110 110 ALA CA C 13 52.074 0.000 . . . . . . . 195 ALA CA . 50403 1 270 . 1 . 1 110 110 ALA CB C 13 18.371 0.000 . . . . . . . 195 ALA CB . 50403 1 271 . 1 . 1 110 110 ALA N N 15 125.909 0.013 . . . . . . . 195 ALA N . 50403 1 272 . 1 . 1 111 111 ALA H H 1 8.208 0.004 . . . . . . . 196 ALA HN . 50403 1 273 . 1 . 1 111 111 ALA CA C 13 52.210 0.000 . . . . . . . 196 ALA CA . 50403 1 274 . 1 . 1 111 111 ALA CB C 13 18.312 0.000 . . . . . . . 196 ALA CB . 50403 1 275 . 1 . 1 111 111 ALA N N 15 123.511 0.009 . . . . . . . 196 ALA N . 50403 1 276 . 1 . 1 112 112 SER H H 1 8.093 0.003 . . . . . . . 197 SER HN . 50403 1 277 . 1 . 1 112 112 SER N N 15 114.642 0.004 . . . . . . . 197 SER N . 50403 1 278 . 1 . 1 113 113 MET H H 1 8.246 0.002 . . . . . . . 198 MET HN . 50403 1 279 . 1 . 1 113 113 MET N N 15 122.143 0.020 . . . . . . . 198 MET N . 50403 1 280 . 1 . 1 114 114 ASP H H 1 8.157 0.001 . . . . . . . 199 ASP HN . 50403 1 281 . 1 . 1 114 114 ASP N N 15 121.302 0.001 . . . . . . . 199 ASP N . 50403 1 282 . 1 . 1 115 115 SER H H 1 8.177 0.001 . . . . . . . 200 SER HN . 50403 1 283 . 1 . 1 115 115 SER N N 15 116.743 0.054 . . . . . . . 200 SER N . 50403 1 284 . 1 . 1 116 116 SER H H 1 8.307 0.000 . . . . . . . 201 SER HN . 50403 1 285 . 1 . 1 116 116 SER N N 15 118.180 0.011 . . . . . . . 201 SER N . 50403 1 286 . 1 . 1 117 117 THR H H 1 8.002 0.002 . . . . . . . 202 THR HN . 50403 1 287 . 1 . 1 117 117 THR CA C 13 61.932 0.004 . . . . . . . 202 THR CA . 50403 1 288 . 1 . 1 117 117 THR CB C 13 68.961 0.006 . . . . . . . 202 THR CB . 50403 1 289 . 1 . 1 117 117 THR N N 15 115.775 0.002 . . . . . . . 202 THR N . 50403 1 290 . 1 . 1 118 118 GLU H H 1 8.160 0.002 . . . . . . . 203 GLU HN . 50403 1 291 . 1 . 1 118 118 GLU CA C 13 56.398 0.017 . . . . . . . 203 GLU CA . 50403 1 292 . 1 . 1 118 118 GLU CB C 13 29.156 0.000 . . . . . . . 203 GLU CB . 50403 1 293 . 1 . 1 118 118 GLU N N 15 123.156 0.003 . . . . . . . 203 GLU N . 50403 1 294 . 1 . 1 119 119 ALA H H 1 8.111 0.001 . . . . . . . 204 ALA HN . 50403 1 295 . 1 . 1 119 119 ALA CA C 13 52.527 0.000 . . . . . . . 204 ALA CA . 50403 1 296 . 1 . 1 119 119 ALA CB C 13 18.196 0.000 . . . . . . . 204 ALA CB . 50403 1 297 . 1 . 1 119 119 ALA N N 15 124.856 0.009 . . . . . . . 204 ALA N . 50403 1 298 . 1 . 1 120 120 ALA H H 1 8.078 0.002 . . . . . . . 205 ALA HN . 50403 1 299 . 1 . 1 120 120 ALA CA C 13 52.273 0.005 . . . . . . . 205 ALA CA . 50403 1 300 . 1 . 1 120 120 ALA CB C 13 18.295 0.011 . . . . . . . 205 ALA CB . 50403 1 301 . 1 . 1 120 120 ALA N N 15 122.762 0.006 . . . . . . . 205 ALA N . 50403 1 302 . 1 . 1 121 121 SER H H 1 8.023 0.001 . . . . . . . 206 SER HN . 50403 1 303 . 1 . 1 121 121 SER CA C 13 58.149 0.007 . . . . . . . 206 SER CA . 50403 1 304 . 1 . 1 121 121 SER CB C 13 63.123 0.037 . . . . . . . 206 SER CB . 50403 1 305 . 1 . 1 121 121 SER N N 15 114.746 0.007 . . . . . . . 206 SER N . 50403 1 306 . 1 . 1 122 122 GLN H H 1 8.228 0.005 . . . . . . . 207 GLN HN . 50403 1 307 . 1 . 1 122 122 GLN CA C 13 54.278 0.000 . . . . . . . 207 GLN CA . 50403 1 308 . 1 . 1 122 122 GLN CB C 13 28.553 0.000 . . . . . . . 207 GLN CB . 50403 1 309 . 1 . 1 122 122 GLN N N 15 121.936 0.044 . . . . . . . 207 GLN N . 50403 1 310 . 1 . 1 123 123 ASP H H 1 8.146 0.003 . . . . . . . 208 ASP HN . 50403 1 311 . 1 . 1 123 123 ASP CA C 13 54.316 0.004 . . . . . . . 208 ASP CA . 50403 1 312 . 1 . 1 123 123 ASP CB C 13 40.419 0.000 . . . . . . . 208 ASP CB . 50403 1 313 . 1 . 1 123 123 ASP N N 15 120.843 0.006 . . . . . . . 208 ASP N . 50403 1 314 . 1 . 1 124 124 ARG H H 1 7.943 0.003 . . . . . . . 209 ARG HN . 50403 1 315 . 1 . 1 124 124 ARG CA C 13 55.431 0.028 . . . . . . . 209 ARG CA . 50403 1 316 . 1 . 1 124 124 ARG CB C 13 29.999 0.016 . . . . . . . 209 ARG CB . 50403 1 317 . 1 . 1 124 124 ARG N N 15 120.538 0.011 . . . . . . . 209 ARG N . 50403 1 318 . 1 . 1 125 125 MET H H 1 8.303 0.001 . . . . . . . 210 MET HN . 50403 1 319 . 1 . 1 125 125 MET CA C 13 52.979 0.000 . . . . . . . 210 MET CA . 50403 1 320 . 1 . 1 125 125 MET CB C 13 31.205 0.000 . . . . . . . 210 MET CB . 50403 1 321 . 1 . 1 125 125 MET N N 15 123.038 0.010 . . . . . . . 210 MET N . 50403 1 322 . 1 . 1 126 126 PRO CA C 13 63.078 0.000 . . . . . . . 211 PRO CA . 50403 1 323 . 1 . 1 126 126 PRO CB C 13 31.163 0.000 . . . . . . . 211 PRO CB . 50403 1 324 . 1 . 1 127 127 GLN H H 1 8.385 0.003 . . . . . . . 212 GLN HN . 50403 1 325 . 1 . 1 127 127 GLN CA C 13 55.485 0.002 . . . . . . . 212 GLN CA . 50403 1 326 . 1 . 1 127 127 GLN CB C 13 28.784 0.000 . . . . . . . 212 GLN CB . 50403 1 327 . 1 . 1 127 127 GLN N N 15 119.915 0.005 . . . . . . . 212 GLN N . 50403 1 328 . 1 . 1 128 128 ASP H H 1 8.191 0.001 . . . . . . . 213 ASP HN . 50403 1 329 . 1 . 1 128 128 ASP CA C 13 54.045 0.017 . . . . . . . 213 ASP CA . 50403 1 330 . 1 . 1 128 128 ASP CB C 13 40.306 0.006 . . . . . . . 213 ASP CB . 50403 1 331 . 1 . 1 128 128 ASP N N 15 121.205 0.004 . . . . . . . 213 ASP N . 50403 1 332 . 1 . 1 129 129 LEU H H 1 7.925 0.004 . . . . . . . 214 LEU HN . 50403 1 333 . 1 . 1 129 129 LEU CA C 13 55.157 0.024 . . . . . . . 214 LEU CA . 50403 1 334 . 1 . 1 129 129 LEU CB C 13 41.423 0.000 . . . . . . . 214 LEU CB . 50403 1 335 . 1 . 1 129 129 LEU N N 15 122.064 0.017 . . . . . . . 214 LEU N . 50403 1 336 . 1 . 1 130 130 ASP H H 1 8.159 0.001 . . . . . . . 215 ASP HN . 50403 1 337 . 1 . 1 130 130 ASP CA C 13 54.075 0.024 . . . . . . . 215 ASP CA . 50403 1 338 . 1 . 1 130 130 ASP CB C 13 40.312 0.010 . . . . . . . 215 ASP CB . 50403 1 339 . 1 . 1 130 130 ASP N N 15 121.074 0.032 . . . . . . . 215 ASP N . 50403 1 340 . 1 . 1 131 131 LEU H H 1 7.930 0.004 . . . . . . . 216 LEU HN . 50403 1 341 . 1 . 1 131 131 LEU CA C 13 55.222 0.000 . . . . . . . 216 LEU CA . 50403 1 342 . 1 . 1 131 131 LEU CB C 13 41.177 0.016 . . . . . . . 216 LEU CB . 50403 1 343 . 1 . 1 131 131 LEU N N 15 122.567 0.016 . . . . . . . 216 LEU N . 50403 1 344 . 1 . 1 132 132 ASP H H 1 8.175 0.001 . . . . . . . 217 ASP HN . 50403 1 345 . 1 . 1 132 132 ASP CA C 13 54.897 0.000 . . . . . . . 217 ASP CA . 50403 1 346 . 1 . 1 132 132 ASP CB C 13 40.230 0.004 . . . . . . . 217 ASP CB . 50403 1 347 . 1 . 1 132 132 ASP N N 15 120.225 0.014 . . . . . . . 217 ASP N . 50403 1 348 . 1 . 1 133 133 MET H H 1 7.895 0.002 . . . . . . . 218 MET HN . 50403 1 349 . 1 . 1 133 133 MET CA C 13 55.762 0.027 . . . . . . . 218 MET CA . 50403 1 350 . 1 . 1 133 133 MET CB C 13 31.793 0.005 . . . . . . . 218 MET CB . 50403 1 351 . 1 . 1 133 133 MET N N 15 119.684 0.002 . . . . . . . 218 MET N . 50403 1 352 . 1 . 1 134 134 TYR H H 1 7.978 0.004 . . . . . . . 219 TYR HN . 50403 1 353 . 1 . 1 134 134 TYR CA C 13 58.182 0.000 . . . . . . . 219 TYR CA . 50403 1 354 . 1 . 1 134 134 TYR CB C 13 37.662 0.000 . . . . . . . 219 TYR CB . 50403 1 355 . 1 . 1 134 134 TYR N N 15 120.733 0.032 . . . . . . . 219 TYR N . 50403 1 356 . 1 . 1 135 135 MET H H 1 7.927 0.002 . . . . . . . 220 MET HN . 50403 1 357 . 1 . 1 135 135 MET CA C 13 55.218 0.007 . . . . . . . 220 MET CA . 50403 1 358 . 1 . 1 135 135 MET CB C 13 31.813 0.007 . . . . . . . 220 MET CB . 50403 1 359 . 1 . 1 135 135 MET N N 15 121.110 0.009 . . . . . . . 220 MET N . 50403 1 360 . 1 . 1 136 136 GLU H H 1 8.117 0.004 . . . . . . . 221 GLU HN . 50403 1 361 . 1 . 1 136 136 GLU CA C 13 56.623 0.036 . . . . . . . 221 GLU CA . 50403 1 362 . 1 . 1 136 136 GLU CB C 13 29.421 0.005 . . . . . . . 221 GLU CB . 50403 1 363 . 1 . 1 136 136 GLU N N 15 121.455 0.006 . . . . . . . 221 GLU N . 50403 1 364 . 1 . 1 137 137 ASN H H 1 8.229 0.004 . . . . . . . 222 ASN HN . 50403 1 365 . 1 . 1 137 137 ASN CA C 13 53.108 0.008 . . . . . . . 222 ASN CA . 50403 1 366 . 1 . 1 137 137 ASN CB C 13 38.230 0.003 . . . . . . . 222 ASN CB . 50403 1 367 . 1 . 1 137 137 ASN N N 15 119.143 0.004 . . . . . . . 222 ASN N . 50403 1 368 . 1 . 1 138 138 LEU H H 1 8.036 0.002 . . . . . . . 223 LEU HN . 50403 1 369 . 1 . 1 138 138 LEU CA C 13 55.190 0.006 . . . . . . . 223 LEU CA . 50403 1 370 . 1 . 1 138 138 LEU CB C 13 41.171 0.011 . . . . . . . 223 LEU CB . 50403 1 371 . 1 . 1 138 138 LEU N N 15 122.790 0.002 . . . . . . . 223 LEU N . 50403 1 372 . 1 . 1 139 139 GLU H H 1 8.229 0.003 . . . . . . . 224 GLU HN . 50403 1 373 . 1 . 1 139 139 GLU CA C 13 56.385 0.018 . . . . . . . 224 GLU CA . 50403 1 374 . 1 . 1 139 139 GLU CB C 13 29.158 0.008 . . . . . . . 224 GLU CB . 50403 1 375 . 1 . 1 139 139 GLU N N 15 121.048 0.004 . . . . . . . 224 GLU N . 50403 1 376 . 1 . 1 140 140 CYS H H 1 8.055 0.002 . . . . . . . 225 CYS HN . 50403 1 377 . 1 . 1 140 140 CYS CA C 13 58.121 0.003 . . . . . . . 225 CYS CA . 50403 1 378 . 1 . 1 140 140 CYS CB C 13 63.384 0.006 . . . . . . . 225 CYS CB . 50403 1 379 . 1 . 1 140 140 CYS N N 15 116.037 0.003 . . . . . . . 225 CYS N . 50403 1 380 . 1 . 1 141 141 ASP H H 1 8.232 0.001 . . . . . . . 226 ASP HN . 50403 1 381 . 1 . 1 141 141 ASP CA C 13 54.293 0.000 . . . . . . . 226 ASP CA . 50403 1 382 . 1 . 1 141 141 ASP CB C 13 40.307 0.000 . . . . . . . 226 ASP CB . 50403 1 383 . 1 . 1 141 141 ASP N N 15 122.501 0.009 . . . . . . . 226 ASP N . 50403 1 384 . 1 . 1 142 142 MET H H 1 8.087 0.001 . . . . . . . 227 MET HN . 50403 1 385 . 1 . 1 142 142 MET CA C 13 55.507 0.000 . . . . . . . 227 MET CA . 50403 1 386 . 1 . 1 142 142 MET CB C 13 31.797 0.029 . . . . . . . 227 MET CB . 50403 1 387 . 1 . 1 142 142 MET N N 15 120.177 0.018 . . . . . . . 227 MET N . 50403 1 388 . 1 . 1 143 143 ASP H H 1 8.147 0.002 . . . . . . . 228 ASP HN . 50403 1 389 . 1 . 1 143 143 ASP CA C 13 54.610 0.008 . . . . . . . 228 ASP CA . 50403 1 390 . 1 . 1 143 143 ASP CB C 13 40.409 0.040 . . . . . . . 228 ASP CB . 50403 1 391 . 1 . 1 143 143 ASP N N 15 120.452 0.011 . . . . . . . 228 ASP N . 50403 1 392 . 1 . 1 144 144 ASN H H 1 8.068 0.004 . . . . . . . 229 ASN HN . 50403 1 393 . 1 . 1 144 144 ASN CA C 13 53.113 0.011 . . . . . . . 229 ASN CA . 50403 1 394 . 1 . 1 144 144 ASN CB C 13 38.236 0.000 . . . . . . . 229 ASN CB . 50403 1 395 . 1 . 1 144 144 ASN N N 15 118.512 0.011 . . . . . . . 229 ASN N . 50403 1 396 . 1 . 1 145 145 ILE H H 1 7.851 0.001 . . . . . . . 230 ILE HN . 50403 1 397 . 1 . 1 145 145 ILE CA C 13 61.209 0.000 . . . . . . . 230 ILE CA . 50403 1 398 . 1 . 1 145 145 ILE CB C 13 37.467 0.000 . . . . . . . 230 ILE CB . 50403 1 399 . 1 . 1 145 145 ILE N N 15 121.125 0.003 . . . . . . . 230 ILE N . 50403 1 400 . 1 . 1 146 146 ILE H H 1 8.082 0.004 . . . . . . . 231 ILE HN . 50403 1 401 . 1 . 1 146 146 ILE CA C 13 61.002 0.030 . . . . . . . 231 ILE CA . 50403 1 402 . 1 . 1 146 146 ILE CB C 13 37.326 0.024 . . . . . . . 231 ILE CB . 50403 1 403 . 1 . 1 146 146 ILE N N 15 124.693 0.014 . . . . . . . 231 ILE N . 50403 1 404 . 1 . 1 147 147 SER H H 1 8.160 0.001 . . . . . . . 232 SER HN . 50403 1 405 . 1 . 1 147 147 SER CA C 13 58.374 0.000 . . . . . . . 232 SER CA . 50403 1 406 . 1 . 1 147 147 SER CB C 13 63.199 0.000 . . . . . . . 232 SER CB . 50403 1 407 . 1 . 1 147 147 SER N N 15 119.733 0.003 . . . . . . . 232 SER N . 50403 1 408 . 1 . 1 148 148 ASP H H 1 8.174 0.000 . . . . . . . 233 ASP HN . 50403 1 409 . 1 . 1 148 148 ASP N N 15 122.568 0.000 . . . . . . . 233 ASP N . 50403 1 410 . 1 . 1 149 149 LEU H H 1 7.944 0.000 . . . . . . . 234 LEU HN . 50403 1 411 . 1 . 1 149 149 LEU N N 15 121.619 0.032 . . . . . . . 234 LEU N . 50403 1 412 . 1 . 1 150 150 MET H H 1 8.132 0.000 . . . . . . . 235 MET HN . 50403 1 413 . 1 . 1 150 150 MET CA C 13 55.158 0.000 . . . . . . . 235 MET CA . 50403 1 414 . 1 . 1 150 150 MET CB C 13 31.958 0.000 . . . . . . . 235 MET CB . 50403 1 415 . 1 . 1 150 150 MET N N 15 120.537 0.005 . . . . . . . 235 MET N . 50403 1 416 . 1 . 1 151 151 ASP H H 1 8.151 0.004 . . . . . . . 236 ASP HN . 50403 1 417 . 1 . 1 151 151 ASP CA C 13 54.011 0.001 . . . . . . . 236 ASP CA . 50403 1 418 . 1 . 1 151 151 ASP CB C 13 40.832 0.018 . . . . . . . 236 ASP CB . 50403 1 419 . 1 . 1 151 151 ASP N N 15 121.717 0.010 . . . . . . . 236 ASP N . 50403 1 420 . 1 . 1 152 152 GLU H H 1 8.333 0.005 . . . . . . . 237 GLU HN . 50403 1 421 . 1 . 1 152 152 GLU CA C 13 56.412 0.022 . . . . . . . 237 GLU CA . 50403 1 422 . 1 . 1 152 152 GLU CB C 13 29.401 0.032 . . . . . . . 237 GLU CB . 50403 1 423 . 1 . 1 152 152 GLU N N 15 121.912 0.008 . . . . . . . 237 GLU N . 50403 1 424 . 1 . 1 153 153 GLY H H 1 8.323 0.010 . . . . . . . 238 GLY HN . 50403 1 425 . 1 . 1 153 153 GLY CA C 13 44.978 0.018 . . . . . . . 238 GLY CA . 50403 1 426 . 1 . 1 153 153 GLY N N 15 109.556 0.012 . . . . . . . 238 GLY N . 50403 1 427 . 1 . 1 154 154 GLU H H 1 8.144 0.001 . . . . . . . 239 GLU HN . 50403 1 428 . 1 . 1 154 154 GLU CA C 13 56.357 0.015 . . . . . . . 239 GLU CA . 50403 1 429 . 1 . 1 154 154 GLU CB C 13 29.397 0.081 . . . . . . . 239 GLU CB . 50403 1 430 . 1 . 1 154 154 GLU N N 15 120.759 0.007 . . . . . . . 239 GLU N . 50403 1 431 . 1 . 1 155 155 GLY H H 1 8.339 0.006 . . . . . . . 240 GLY HN . 50403 1 432 . 1 . 1 155 155 GLY CA C 13 44.985 0.010 . . . . . . . 240 GLY CA . 50403 1 433 . 1 . 1 155 155 GLY N N 15 109.856 0.005 . . . . . . . 240 GLY N . 50403 1 434 . 1 . 1 156 156 LEU H H 1 7.891 0.003 . . . . . . . 241 LEU HN . 50403 1 435 . 1 . 1 156 156 LEU CA C 13 54.602 0.000 . . . . . . . 241 LEU CA . 50403 1 436 . 1 . 1 156 156 LEU CB C 13 41.423 0.000 . . . . . . . 241 LEU CB . 50403 1 437 . 1 . 1 156 156 LEU N N 15 121.416 0.010 . . . . . . . 241 LEU N . 50403 1 438 . 1 . 1 157 157 ASP H H 1 8.124 0.003 . . . . . . . 242 ASP HN . 50403 1 439 . 1 . 1 157 157 ASP CA C 13 53.747 0.012 . . . . . . . 242 ASP CA . 50403 1 440 . 1 . 1 157 157 ASP CB C 13 40.552 0.002 . . . . . . . 242 ASP CB . 50403 1 441 . 1 . 1 157 157 ASP N N 15 120.543 0.004 . . . . . . . 242 ASP N . 50403 1 442 . 1 . 1 158 158 PHE H H 1 7.905 0.003 . . . . . . . 243 PHE HN . 50403 1 443 . 1 . 1 158 158 PHE CA C 13 57.264 0.000 . . . . . . . 243 PHE CA . 50403 1 444 . 1 . 1 158 158 PHE CB C 13 38.753 0.000 . . . . . . . 243 PHE CB . 50403 1 445 . 1 . 1 158 158 PHE N N 15 120.714 0.006 . . . . . . . 243 PHE N . 50403 1 446 . 1 . 1 159 159 ASN H H 1 8.110 0.001 . . . . . . . 244 ASN HN . 50403 1 447 . 1 . 1 159 159 ASN CA C 13 52.574 0.000 . . . . . . . 244 ASN CA . 50403 1 448 . 1 . 1 159 159 ASN CB C 13 38.521 0.000 . . . . . . . 244 ASN CB . 50403 1 449 . 1 . 1 159 159 ASN N N 15 120.531 0.000 . . . . . . . 244 ASN N . 50403 1 450 . 1 . 1 160 160 PHE H H 1 7.912 0.002 . . . . . . . 245 PHE HN . 50403 1 451 . 1 . 1 160 160 PHE CA C 13 57.289 0.026 . . . . . . . 245 PHE CA . 50403 1 452 . 1 . 1 160 160 PHE CB C 13 38.833 0.000 . . . . . . . 245 PHE CB . 50403 1 453 . 1 . 1 160 160 PHE N N 15 121.213 0.009 . . . . . . . 245 PHE N . 50403 1 454 . 1 . 1 161 161 GLU H H 1 8.086 0.003 . . . . . . . 246 GLU HN . 50403 1 455 . 1 . 1 161 161 GLU CA C 13 53.337 0.000 . . . . . . . 246 GLU CA . 50403 1 456 . 1 . 1 161 161 GLU CB C 13 29.194 0.000 . . . . . . . 246 GLU CB . 50403 1 457 . 1 . 1 161 161 GLU N N 15 124.582 0.004 . . . . . . . 246 GLU N . 50403 1 458 . 1 . 1 162 162 PRO CA C 13 62.483 0.000 . . . . . . . 247 PRO CA . 50403 1 459 . 1 . 1 162 162 PRO CB C 13 31.236 0.000 . . . . . . . 247 PRO CB . 50403 1 460 . 1 . 1 163 163 ASP H H 1 8.266 0.002 . . . . . . . 248 ASP HN . 50403 1 461 . 1 . 1 163 163 ASP CA C 13 52.549 0.000 . . . . . . . 248 ASP CA . 50403 1 462 . 1 . 1 163 163 ASP CB C 13 39.678 0.000 . . . . . . . 248 ASP CB . 50403 1 463 . 1 . 1 163 163 ASP N N 15 122.197 0.000 . . . . . . . 248 ASP N . 50403 1 stop_ save_