data_28001 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28001 _Entry.Title ; Structural basis for client recognition and activity of hsp40 chaperones ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-08-16 _Entry.Accession_date 2019-08-16 _Entry.Last_release_date 2019-08-19 _Entry.Original_release_date 2019-08-19 _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 Yajun Jiang . . . . 28001 2 Paolo Rossi . . . . 28001 3 Charalampos Kalodimos . G. . . 28001 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'St Jude Children Research Hospital' . 28001 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28001 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 127 28001 '1H chemical shifts' 127 28001 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 . . 2019-11-07 . original BMRB . 28001 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27998 'DnaJB1 SBD' 28001 BMRB 27999 'Sis1 SBD' 28001 BMRB 28000 'Ydj1 SBD' 28001 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28001 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31604242 _Citation.Full_citation . _Citation.Title ; Structural basis for client recognition and activity of Hsp40 chaperones ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full . _Citation.Journal_volume 365 _Citation.Journal_issue 6459 _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 1313 _Citation.Page_last 1319 _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 Yajun Jiang . . . . 28001 1 2 Paolo Rossi . . . . 28001 1 3 Charalampos Kalodimos . G. . . 28001 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28001 _Assembly.ID 1 _Assembly.Name CbpA_SBD _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 CbpA_SBD 1 $CbpA_SBD A . yes native no no . . . 28001 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID Chaperone 28001 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CbpA_SBD _Entity.Sf_category entity _Entity.Sf_framecode CbpA_SBD _Entity.Entry_ID 28001 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CbpA_SBD _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 ; TRGHDIEIEVAVFLEETLTE HKRTISYNLPVYNAFGMIEQ EIPKTLNVKIPAGVGNGQRI RLKGQGTPGENGGPNGDLWL VIHIAPHPLFDIVGQDLEIV VPVSPWEAALGAKVTVPTLK ESILLTIPPGSQAGQRLRVK GKGLVSKKQTGDLYAVLKIV MPPK ; _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 . _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 1 115 THR . 28001 1 2 116 ARG . 28001 1 3 117 GLY . 28001 1 4 118 HIS . 28001 1 5 119 ASP . 28001 1 6 120 ILE . 28001 1 7 121 GLU . 28001 1 8 122 ILE . 28001 1 9 123 GLU . 28001 1 10 124 VAL . 28001 1 11 125 ALA . 28001 1 12 126 VAL . 28001 1 13 127 PHE . 28001 1 14 128 LEU . 28001 1 15 129 GLU . 28001 1 16 130 GLU . 28001 1 17 131 THR . 28001 1 18 132 LEU . 28001 1 19 133 THR . 28001 1 20 134 GLU . 28001 1 21 135 HIS . 28001 1 22 136 LYS . 28001 1 23 137 ARG . 28001 1 24 138 THR . 28001 1 25 139 ILE . 28001 1 26 140 SER . 28001 1 27 141 TYR . 28001 1 28 142 ASN . 28001 1 29 143 LEU . 28001 1 30 144 PRO . 28001 1 31 145 VAL . 28001 1 32 146 TYR . 28001 1 33 147 ASN . 28001 1 34 148 ALA . 28001 1 35 149 PHE . 28001 1 36 150 GLY . 28001 1 37 151 MET . 28001 1 38 152 ILE . 28001 1 39 153 GLU . 28001 1 40 154 GLN . 28001 1 41 155 GLU . 28001 1 42 156 ILE . 28001 1 43 157 PRO . 28001 1 44 158 LYS . 28001 1 45 159 THR . 28001 1 46 160 LEU . 28001 1 47 161 ASN . 28001 1 48 162 VAL . 28001 1 49 163 LYS . 28001 1 50 164 ILE . 28001 1 51 165 PRO . 28001 1 52 166 ALA . 28001 1 53 167 GLY . 28001 1 54 168 VAL . 28001 1 55 169 GLY . 28001 1 56 170 ASN . 28001 1 57 171 GLY . 28001 1 58 172 GLN . 28001 1 59 173 ARG . 28001 1 60 174 ILE . 28001 1 61 175 ARG . 28001 1 62 176 LEU . 28001 1 63 177 LYS . 28001 1 64 178 GLY . 28001 1 65 179 GLN . 28001 1 66 180 GLY . 28001 1 67 181 THR . 28001 1 68 182 PRO . 28001 1 69 183 GLY . 28001 1 70 184 GLU . 28001 1 71 185 ASN . 28001 1 72 186 GLY . 28001 1 73 187 GLY . 28001 1 74 188 PRO . 28001 1 75 189 ASN . 28001 1 76 190 GLY . 28001 1 77 191 ASP . 28001 1 78 192 LEU . 28001 1 79 193 TRP . 28001 1 80 194 LEU . 28001 1 81 195 VAL . 28001 1 82 196 ILE . 28001 1 83 197 HIS . 28001 1 84 198 ILE . 28001 1 85 199 ALA . 28001 1 86 200 PRO . 28001 1 87 201 HIS . 28001 1 88 202 PRO . 28001 1 89 203 LEU . 28001 1 90 204 PHE . 28001 1 91 205 ASP . 28001 1 92 206 ILE . 28001 1 93 207 VAL . 28001 1 94 208 GLY . 28001 1 95 209 GLN . 28001 1 96 210 ASP . 28001 1 97 211 LEU . 28001 1 98 212 GLU . 28001 1 99 213 ILE . 28001 1 100 214 VAL . 28001 1 101 215 VAL . 28001 1 102 216 PRO . 28001 1 103 217 VAL . 28001 1 104 218 SER . 28001 1 105 219 PRO . 28001 1 106 220 TRP . 28001 1 107 221 GLU . 28001 1 108 222 ALA . 28001 1 109 223 ALA . 28001 1 110 224 LEU . 28001 1 111 225 GLY . 28001 1 112 226 ALA . 28001 1 113 227 LYS . 28001 1 114 228 VAL . 28001 1 115 229 THR . 28001 1 116 230 VAL . 28001 1 117 231 PRO . 28001 1 118 232 THR . 28001 1 119 233 LEU . 28001 1 120 234 LYS . 28001 1 121 235 GLU . 28001 1 122 236 SER . 28001 1 123 237 ILE . 28001 1 124 238 LEU . 28001 1 125 239 LEU . 28001 1 126 240 THR . 28001 1 127 241 ILE . 28001 1 128 242 PRO . 28001 1 129 243 PRO . 28001 1 130 244 GLY . 28001 1 131 245 SER . 28001 1 132 246 GLN . 28001 1 133 247 ALA . 28001 1 134 248 GLY . 28001 1 135 249 GLN . 28001 1 136 250 ARG . 28001 1 137 251 LEU . 28001 1 138 252 ARG . 28001 1 139 253 VAL . 28001 1 140 254 LYS . 28001 1 141 255 GLY . 28001 1 142 256 LYS . 28001 1 143 257 GLY . 28001 1 144 258 LEU . 28001 1 145 259 VAL . 28001 1 146 260 SER . 28001 1 147 261 LYS . 28001 1 148 262 LYS . 28001 1 149 263 GLN . 28001 1 150 264 THR . 28001 1 151 265 GLY . 28001 1 152 266 ASP . 28001 1 153 267 LEU . 28001 1 154 268 TYR . 28001 1 155 269 ALA . 28001 1 156 270 VAL . 28001 1 157 271 LEU . 28001 1 158 272 LYS . 28001 1 159 273 ILE . 28001 1 160 274 VAL . 28001 1 161 275 MET . 28001 1 162 276 PRO . 28001 1 163 277 PRO . 28001 1 164 278 LYS . 28001 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 . THR 1 1 28001 1 . ARG 2 2 28001 1 . GLY 3 3 28001 1 . HIS 4 4 28001 1 . ASP 5 5 28001 1 . ILE 6 6 28001 1 . GLU 7 7 28001 1 . ILE 8 8 28001 1 . GLU 9 9 28001 1 . VAL 10 10 28001 1 . ALA 11 11 28001 1 . VAL 12 12 28001 1 . PHE 13 13 28001 1 . LEU 14 14 28001 1 . GLU 15 15 28001 1 . GLU 16 16 28001 1 . THR 17 17 28001 1 . LEU 18 18 28001 1 . THR 19 19 28001 1 . GLU 20 20 28001 1 . HIS 21 21 28001 1 . LYS 22 22 28001 1 . ARG 23 23 28001 1 . THR 24 24 28001 1 . ILE 25 25 28001 1 . SER 26 26 28001 1 . TYR 27 27 28001 1 . ASN 28 28 28001 1 . LEU 29 29 28001 1 . PRO 30 30 28001 1 . VAL 31 31 28001 1 . TYR 32 32 28001 1 . ASN 33 33 28001 1 . ALA 34 34 28001 1 . PHE 35 35 28001 1 . GLY 36 36 28001 1 . MET 37 37 28001 1 . ILE 38 38 28001 1 . GLU 39 39 28001 1 . GLN 40 40 28001 1 . GLU 41 41 28001 1 . ILE 42 42 28001 1 . PRO 43 43 28001 1 . LYS 44 44 28001 1 . THR 45 45 28001 1 . LEU 46 46 28001 1 . ASN 47 47 28001 1 . VAL 48 48 28001 1 . LYS 49 49 28001 1 . ILE 50 50 28001 1 . PRO 51 51 28001 1 . ALA 52 52 28001 1 . GLY 53 53 28001 1 . VAL 54 54 28001 1 . GLY 55 55 28001 1 . ASN 56 56 28001 1 . GLY 57 57 28001 1 . GLN 58 58 28001 1 . ARG 59 59 28001 1 . ILE 60 60 28001 1 . ARG 61 61 28001 1 . LEU 62 62 28001 1 . LYS 63 63 28001 1 . GLY 64 64 28001 1 . GLN 65 65 28001 1 . GLY 66 66 28001 1 . THR 67 67 28001 1 . PRO 68 68 28001 1 . GLY 69 69 28001 1 . GLU 70 70 28001 1 . ASN 71 71 28001 1 . GLY 72 72 28001 1 . GLY 73 73 28001 1 . PRO 74 74 28001 1 . ASN 75 75 28001 1 . GLY 76 76 28001 1 . ASP 77 77 28001 1 . LEU 78 78 28001 1 . TRP 79 79 28001 1 . LEU 80 80 28001 1 . VAL 81 81 28001 1 . ILE 82 82 28001 1 . HIS 83 83 28001 1 . ILE 84 84 28001 1 . ALA 85 85 28001 1 . PRO 86 86 28001 1 . HIS 87 87 28001 1 . PRO 88 88 28001 1 . LEU 89 89 28001 1 . PHE 90 90 28001 1 . ASP 91 91 28001 1 . ILE 92 92 28001 1 . VAL 93 93 28001 1 . GLY 94 94 28001 1 . GLN 95 95 28001 1 . ASP 96 96 28001 1 . LEU 97 97 28001 1 . GLU 98 98 28001 1 . ILE 99 99 28001 1 . VAL 100 100 28001 1 . VAL 101 101 28001 1 . PRO 102 102 28001 1 . VAL 103 103 28001 1 . SER 104 104 28001 1 . PRO 105 105 28001 1 . TRP 106 106 28001 1 . GLU 107 107 28001 1 . ALA 108 108 28001 1 . ALA 109 109 28001 1 . LEU 110 110 28001 1 . GLY 111 111 28001 1 . ALA 112 112 28001 1 . LYS 113 113 28001 1 . VAL 114 114 28001 1 . THR 115 115 28001 1 . VAL 116 116 28001 1 . PRO 117 117 28001 1 . THR 118 118 28001 1 . LEU 119 119 28001 1 . LYS 120 120 28001 1 . GLU 121 121 28001 1 . SER 122 122 28001 1 . ILE 123 123 28001 1 . LEU 124 124 28001 1 . LEU 125 125 28001 1 . THR 126 126 28001 1 . ILE 127 127 28001 1 . PRO 128 128 28001 1 . PRO 129 129 28001 1 . GLY 130 130 28001 1 . SER 131 131 28001 1 . GLN 132 132 28001 1 . ALA 133 133 28001 1 . GLY 134 134 28001 1 . GLN 135 135 28001 1 . ARG 136 136 28001 1 . LEU 137 137 28001 1 . ARG 138 138 28001 1 . VAL 139 139 28001 1 . LYS 140 140 28001 1 . GLY 141 141 28001 1 . LYS 142 142 28001 1 . GLY 143 143 28001 1 . LEU 144 144 28001 1 . VAL 145 145 28001 1 . SER 146 146 28001 1 . LYS 147 147 28001 1 . LYS 148 148 28001 1 . GLN 149 149 28001 1 . THR 150 150 28001 1 . GLY 151 151 28001 1 . ASP 152 152 28001 1 . LEU 153 153 28001 1 . TYR 154 154 28001 1 . ALA 155 155 28001 1 . VAL 156 156 28001 1 . LEU 157 157 28001 1 . LYS 158 158 28001 1 . ILE 159 159 28001 1 . VAL 160 160 28001 1 . MET 161 161 28001 1 . PRO 162 162 28001 1 . PRO 163 163 28001 1 . LYS 164 164 28001 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 28001 _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 $CbpA_SBD . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 28001 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 28001 _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 $CbpA_SBD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pet16b . . . 28001 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28001 _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 CbpA_SBD '[U-13C; U-15N; U-2H]' . . 1 $CbpA_SBD . . 300 . . uM . . . . 28001 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 28001 1 3 'potassium chloride' 'natural abundance' . . . . . . 75 . . mM . . . . 28001 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 28001 _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' 0.1 . M 28001 1 pH 7 . pH 28001 1 pressure 1 . atm 28001 1 temperature 283 . K 28001 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 28001 _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 . . 28001 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 28001 1 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 28001 _Software.ID 2 _Software.Type . _Software.Name PINE _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 28001 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 28001 2 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 28001 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ 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 28001 _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 Bruker Avance . 600 . . . 28001 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 28001 _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 . . . . . . . . . . . . . . . . 28001 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28001 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28001 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28001 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28001 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28001 1 7 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28001 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 28001 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 28001 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 28001 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 28001 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 28001 _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' . . . 28001 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 1 1 THR H H 1 7.990 0.00 . . . . . . . 115 THR H . 28001 1 2 . 1 1 1 1 THR N N 15 116.310 0.00 . . . . . . . 115 THR N . 28001 1 3 . 1 1 2 2 ARG H H 1 8.460 0.00 . . . . . . . 116 ARG H . 28001 1 4 . 1 1 2 2 ARG N N 15 124.619 0.00 . . . . . . . 116 ARG N . 28001 1 5 . 1 1 3 3 GLY H H 1 8.558 0.00 . . . . . . . 117 GLY H . 28001 1 6 . 1 1 3 3 GLY N N 15 111.044 0.00 . . . . . . . 117 GLY N . 28001 1 7 . 1 1 4 4 HIS H H 1 8.462 0.00 . . . . . . . 118 HIS H . 28001 1 8 . 1 1 4 4 HIS N N 15 114.400 0.00 . . . . . . . 118 HIS N . 28001 1 9 . 1 1 5 5 ASP H H 1 9.104 0.00 . . . . . . . 119 ASP H . 28001 1 10 . 1 1 5 5 ASP N N 15 124.096 0.00 . . . . . . . 119 ASP N . 28001 1 11 . 1 1 6 6 ILE H H 1 8.747 0.00 . . . . . . . 120 ILE H . 28001 1 12 . 1 1 6 6 ILE N N 15 120.420 0.00 . . . . . . . 120 ILE N . 28001 1 13 . 1 1 7 7 GLU H H 1 8.806 0.00 . . . . . . . 121 GLU H . 28001 1 14 . 1 1 7 7 GLU N N 15 125.369 0.00 . . . . . . . 121 GLU N . 28001 1 15 . 1 1 8 8 ILE H H 1 9.070 0.00 . . . . . . . 122 ILE H . 28001 1 16 . 1 1 8 8 ILE N N 15 123.641 0.00 . . . . . . . 122 ILE N . 28001 1 17 . 1 1 9 9 GLU H H 1 8.616 0.00 . . . . . . . 123 GLU H . 28001 1 18 . 1 1 9 9 GLU N N 15 125.268 0.00 . . . . . . . 123 GLU N . 28001 1 19 . 1 1 10 10 VAL H H 1 8.507 0.00 . . . . . . . 124 VAL H . 28001 1 20 . 1 1 10 10 VAL N N 15 127.873 0.00 . . . . . . . 124 VAL N . 28001 1 21 . 1 1 11 11 ALA H H 1 7.457 0.00 . . . . . . . 125 ALA H . 28001 1 22 . 1 1 11 11 ALA N N 15 116.759 0.00 . . . . . . . 125 ALA N . 28001 1 23 . 1 1 12 12 VAL H H 1 8.312 0.00 . . . . . . . 126 VAL H . 28001 1 24 . 1 1 12 12 VAL N N 15 122.700 0.00 . . . . . . . 126 VAL N . 28001 1 25 . 1 1 13 13 PHE H H 1 8.474 0.00 . . . . . . . 127 PHE H . 28001 1 26 . 1 1 13 13 PHE N N 15 122.095 0.00 . . . . . . . 127 PHE N . 28001 1 27 . 1 1 14 14 LEU H H 1 9.663 0.00 . . . . . . . 128 LEU H . 28001 1 28 . 1 1 14 14 LEU N N 15 127.614 0.00 . . . . . . . 128 LEU N . 28001 1 29 . 1 1 20 20 GLU H H 1 8.906 0.00 . . . . . . . 134 GLU H . 28001 1 30 . 1 1 20 20 GLU N N 15 130.988 0.00 . . . . . . . 134 GLU N . 28001 1 31 . 1 1 21 21 HIS H H 1 8.881 0.00 . . . . . . . 135 HIS H . 28001 1 32 . 1 1 21 21 HIS N N 15 117.520 0.00 . . . . . . . 135 HIS N . 28001 1 33 . 1 1 22 22 LYS H H 1 8.868 0.00 . . . . . . . 136 LYS H . 28001 1 34 . 1 1 22 22 LYS N N 15 124.734 0.00 . . . . . . . 136 LYS N . 28001 1 35 . 1 1 23 23 ARG H H 1 8.820 0.00 . . . . . . . 137 ARG H . 28001 1 36 . 1 1 23 23 ARG N N 15 120.843 0.00 . . . . . . . 137 ARG N . 28001 1 37 . 1 1 24 24 THR H H 1 8.937 0.00 . . . . . . . 138 THR H . 28001 1 38 . 1 1 24 24 THR N N 15 120.419 0.00 . . . . . . . 138 THR N . 28001 1 39 . 1 1 25 25 ILE H H 1 9.387 0.00 . . . . . . . 139 ILE H . 28001 1 40 . 1 1 25 25 ILE N N 15 126.274 0.00 . . . . . . . 139 ILE N . 28001 1 41 . 1 1 26 26 SER H H 1 8.604 0.00 . . . . . . . 140 SER H . 28001 1 42 . 1 1 26 26 SER N N 15 119.592 0.00 . . . . . . . 140 SER N . 28001 1 43 . 1 1 27 27 TYR H H 1 8.611 0.00 . . . . . . . 141 TYR H . 28001 1 44 . 1 1 27 27 TYR N N 15 121.275 0.00 . . . . . . . 141 TYR N . 28001 1 45 . 1 1 28 28 ASN H H 1 8.628 0.00 . . . . . . . 142 ASN H . 28001 1 46 . 1 1 28 28 ASN N N 15 116.850 0.00 . . . . . . . 142 ASN N . 28001 1 47 . 1 1 29 29 LEU H H 1 9.341 0.00 . . . . . . . 143 LEU H . 28001 1 48 . 1 1 29 29 LEU N N 15 127.276 0.00 . . . . . . . 143 LEU N . 28001 1 49 . 1 1 31 31 VAL H H 1 8.531 0.00 . . . . . . . 145 VAL H . 28001 1 50 . 1 1 31 31 VAL N N 15 125.792 0.00 . . . . . . . 145 VAL N . 28001 1 51 . 1 1 32 32 TYR H H 1 8.935 0.00 . . . . . . . 146 TYR H . 28001 1 52 . 1 1 32 32 TYR N N 15 126.421 0.00 . . . . . . . 146 TYR N . 28001 1 53 . 1 1 33 33 ASN H H 1 8.972 0.00 . . . . . . . 147 ASN H . 28001 1 54 . 1 1 33 33 ASN N N 15 119.418 0.00 . . . . . . . 147 ASN N . 28001 1 55 . 1 1 34 34 ALA H H 1 8.489 0.00 . . . . . . . 148 ALA H . 28001 1 56 . 1 1 34 34 ALA N N 15 119.966 0.00 . . . . . . . 148 ALA N . 28001 1 57 . 1 1 36 36 GLY H H 1 8.194 0.00 . . . . . . . 150 GLY H . 28001 1 58 . 1 1 36 36 GLY N N 15 107.185 0.00 . . . . . . . 150 GLY N . 28001 1 59 . 1 1 38 38 ILE H H 1 8.864 0.00 . . . . . . . 152 ILE H . 28001 1 60 . 1 1 38 38 ILE N N 15 130.391 0.00 . . . . . . . 152 ILE N . 28001 1 61 . 1 1 39 39 GLU H H 1 9.118 0.00 . . . . . . . 153 GLU H . 28001 1 62 . 1 1 39 39 GLU N N 15 128.653 0.00 . . . . . . . 153 GLU N . 28001 1 63 . 1 1 40 40 GLN H H 1 7.601 0.00 . . . . . . . 154 GLN H . 28001 1 64 . 1 1 40 40 GLN N N 15 115.428 0.00 . . . . . . . 154 GLN N . 28001 1 65 . 1 1 41 41 GLU H H 1 8.529 0.00 . . . . . . . 155 GLU H . 28001 1 66 . 1 1 41 41 GLU N N 15 118.887 0.00 . . . . . . . 155 GLU N . 28001 1 67 . 1 1 42 42 ILE H H 1 9.058 0.00 . . . . . . . 156 ILE H . 28001 1 68 . 1 1 42 42 ILE N N 15 124.356 0.00 . . . . . . . 156 ILE N . 28001 1 69 . 1 1 44 44 LYS H H 1 8.914 0.00 . . . . . . . 158 LYS H . 28001 1 70 . 1 1 44 44 LYS N N 15 124.008 0.00 . . . . . . . 158 LYS N . 28001 1 71 . 1 1 45 45 THR H H 1 8.049 0.00 . . . . . . . 159 THR H . 28001 1 72 . 1 1 45 45 THR N N 15 112.646 0.00 . . . . . . . 159 THR N . 28001 1 73 . 1 1 46 46 LEU H H 1 8.650 0.00 . . . . . . . 160 LEU H . 28001 1 74 . 1 1 46 46 LEU N N 15 124.375 0.00 . . . . . . . 160 LEU N . 28001 1 75 . 1 1 48 48 VAL H H 1 8.849 0.00 . . . . . . . 162 VAL H . 28001 1 76 . 1 1 48 48 VAL N N 15 119.411 0.00 . . . . . . . 162 VAL N . 28001 1 77 . 1 1 49 49 LYS H H 1 8.347 0.00 . . . . . . . 163 LYS H . 28001 1 78 . 1 1 49 49 LYS N N 15 123.026 0.00 . . . . . . . 163 LYS N . 28001 1 79 . 1 1 50 50 ILE H H 1 9.009 0.00 . . . . . . . 164 ILE H . 28001 1 80 . 1 1 50 50 ILE N N 15 128.586 0.00 . . . . . . . 164 ILE N . 28001 1 81 . 1 1 53 53 GLY H H 1 8.970 0.00 . . . . . . . 167 GLY H . 28001 1 82 . 1 1 53 53 GLY N N 15 111.369 0.00 . . . . . . . 167 GLY N . 28001 1 83 . 1 1 54 54 VAL H H 1 7.742 0.00 . . . . . . . 168 VAL H . 28001 1 84 . 1 1 54 54 VAL N N 15 121.309 0.00 . . . . . . . 168 VAL N . 28001 1 85 . 1 1 55 55 GLY H H 1 7.890 0.00 . . . . . . . 169 GLY H . 28001 1 86 . 1 1 55 55 GLY N N 15 106.781 0.00 . . . . . . . 169 GLY N . 28001 1 87 . 1 1 56 56 ASN H H 1 8.675 0.00 . . . . . . . 170 ASN H . 28001 1 88 . 1 1 56 56 ASN N N 15 116.612 0.00 . . . . . . . 170 ASN N . 28001 1 89 . 1 1 57 57 GLY H H 1 9.271 0.00 . . . . . . . 171 GLY H . 28001 1 90 . 1 1 57 57 GLY N N 15 116.486 0.00 . . . . . . . 171 GLY N . 28001 1 91 . 1 1 58 58 GLN H H 1 7.761 0.00 . . . . . . . 172 GLN H . 28001 1 92 . 1 1 58 58 GLN N N 15 122.215 0.00 . . . . . . . 172 GLN N . 28001 1 93 . 1 1 59 59 ARG H H 1 8.521 0.00 . . . . . . . 173 ARG H . 28001 1 94 . 1 1 59 59 ARG N N 15 123.439 0.00 . . . . . . . 173 ARG N . 28001 1 95 . 1 1 60 60 ILE H H 1 9.698 0.00 . . . . . . . 174 ILE H . 28001 1 96 . 1 1 60 60 ILE N N 15 126.261 0.00 . . . . . . . 174 ILE N . 28001 1 97 . 1 1 61 61 ARG H H 1 8.654 0.00 . . . . . . . 175 ARG H . 28001 1 98 . 1 1 61 61 ARG N N 15 128.834 0.00 . . . . . . . 175 ARG N . 28001 1 99 . 1 1 62 62 LEU H H 1 9.413 0.00 . . . . . . . 176 LEU H . 28001 1 100 . 1 1 62 62 LEU N N 15 131.379 0.00 . . . . . . . 176 LEU N . 28001 1 101 . 1 1 63 63 LYS H H 1 8.481 0.00 . . . . . . . 177 LYS H . 28001 1 102 . 1 1 63 63 LYS N N 15 125.930 0.00 . . . . . . . 177 LYS N . 28001 1 103 . 1 1 64 64 GLY H H 1 9.745 0.00 . . . . . . . 178 GLY H . 28001 1 104 . 1 1 64 64 GLY N N 15 113.737 0.00 . . . . . . . 178 GLY N . 28001 1 105 . 1 1 65 65 GLN H H 1 6.761 0.00 . . . . . . . 179 GLN H . 28001 1 106 . 1 1 65 65 GLN N N 15 114.301 0.00 . . . . . . . 179 GLN N . 28001 1 107 . 1 1 66 66 GLY H H 1 7.938 0.00 . . . . . . . 180 GLY H . 28001 1 108 . 1 1 66 66 GLY N N 15 107.800 0.00 . . . . . . . 180 GLY N . 28001 1 109 . 1 1 69 69 GLY H H 1 8.050 0.00 . . . . . . . 183 GLY H . 28001 1 110 . 1 1 69 69 GLY N N 15 109.460 0.00 . . . . . . . 183 GLY N . 28001 1 111 . 1 1 70 70 GLU H H 1 8.180 0.00 . . . . . . . 184 GLU H . 28001 1 112 . 1 1 70 70 GLU N N 15 117.065 0.00 . . . . . . . 184 GLU N . 28001 1 113 . 1 1 71 71 ASN H H 1 9.597 0.00 . . . . . . . 185 ASN H . 28001 1 114 . 1 1 71 71 ASN N N 15 120.151 0.00 . . . . . . . 185 ASN N . 28001 1 115 . 1 1 72 72 GLY H H 1 8.575 0.00 . . . . . . . 186 GLY H . 28001 1 116 . 1 1 72 72 GLY N N 15 103.831 0.00 . . . . . . . 186 GLY N . 28001 1 117 . 1 1 73 73 GLY H H 1 7.602 0.00 . . . . . . . 187 GLY H . 28001 1 118 . 1 1 73 73 GLY N N 15 107.842 0.00 . . . . . . . 187 GLY N . 28001 1 119 . 1 1 75 75 ASN H H 1 8.681 0.00 . . . . . . . 189 ASN H . 28001 1 120 . 1 1 75 75 ASN N N 15 118.625 0.00 . . . . . . . 189 ASN N . 28001 1 121 . 1 1 76 76 GLY H H 1 8.307 0.00 . . . . . . . 190 GLY H . 28001 1 122 . 1 1 76 76 GLY N N 15 103.128 0.00 . . . . . . . 190 GLY N . 28001 1 123 . 1 1 77 77 ASP H H 1 9.083 0.00 . . . . . . . 191 ASP H . 28001 1 124 . 1 1 77 77 ASP N N 15 118.294 0.00 . . . . . . . 191 ASP N . 28001 1 125 . 1 1 78 78 LEU H H 1 7.452 0.00 . . . . . . . 192 LEU H . 28001 1 126 . 1 1 78 78 LEU N N 15 121.139 0.00 . . . . . . . 192 LEU N . 28001 1 127 . 1 1 79 79 TRP H H 1 9.393 0.00 . . . . . . . 193 TRP H . 28001 1 128 . 1 1 79 79 TRP N N 15 125.843 0.00 . . . . . . . 193 TRP N . 28001 1 129 . 1 1 80 80 LEU H H 1 9.393 0.00 . . . . . . . 194 LEU H . 28001 1 130 . 1 1 80 80 LEU N N 15 122.290 0.00 . . . . . . . 194 LEU N . 28001 1 131 . 1 1 81 81 VAL H H 1 8.931 0.00 . . . . . . . 195 VAL H . 28001 1 132 . 1 1 81 81 VAL N N 15 123.600 0.00 . . . . . . . 195 VAL N . 28001 1 133 . 1 1 82 82 ILE H H 1 9.093 0.00 . . . . . . . 196 ILE H . 28001 1 134 . 1 1 82 82 ILE N N 15 117.881 0.00 . . . . . . . 196 ILE N . 28001 1 135 . 1 1 83 83 HIS H H 1 9.238 0.00 . . . . . . . 197 HIS H . 28001 1 136 . 1 1 83 83 HIS N N 15 118.738 0.00 . . . . . . . 197 HIS N . 28001 1 137 . 1 1 84 84 ILE H H 1 8.592 0.00 . . . . . . . 198 ILE H . 28001 1 138 . 1 1 84 84 ILE N N 15 122.487 0.00 . . . . . . . 198 ILE N . 28001 1 139 . 1 1 90 90 PHE H H 1 8.481 0.00 . . . . . . . 204 PHE H . 28001 1 140 . 1 1 90 90 PHE N N 15 127.764 0.00 . . . . . . . 204 PHE N . 28001 1 141 . 1 1 91 91 ASP H H 1 8.348 0.00 . . . . . . . 205 ASP H . 28001 1 142 . 1 1 91 91 ASP N N 15 120.384 0.00 . . . . . . . 205 ASP N . 28001 1 143 . 1 1 92 92 ILE H H 1 8.775 0.00 . . . . . . . 206 ILE H . 28001 1 144 . 1 1 92 92 ILE N N 15 123.298 0.00 . . . . . . . 206 ILE N . 28001 1 145 . 1 1 93 93 VAL H H 1 8.364 0.00 . . . . . . . 207 VAL H . 28001 1 146 . 1 1 93 93 VAL N N 15 120.849 0.00 . . . . . . . 207 VAL N . 28001 1 147 . 1 1 94 94 GLY H H 1 8.599 0.00 . . . . . . . 208 GLY H . 28001 1 148 . 1 1 94 94 GLY N N 15 111.413 0.00 . . . . . . . 208 GLY N . 28001 1 149 . 1 1 95 95 GLN H H 1 7.813 0.00 . . . . . . . 209 GLN H . 28001 1 150 . 1 1 95 95 GLN N N 15 118.777 0.00 . . . . . . . 209 GLN N . 28001 1 151 . 1 1 96 96 ASP H H 1 8.635 0.00 . . . . . . . 210 ASP H . 28001 1 152 . 1 1 96 96 ASP N N 15 122.731 0.00 . . . . . . . 210 ASP N . 28001 1 153 . 1 1 97 97 LEU H H 1 8.579 0.00 . . . . . . . 211 LEU H . 28001 1 154 . 1 1 97 97 LEU N N 15 122.538 0.00 . . . . . . . 211 LEU N . 28001 1 155 . 1 1 98 98 GLU H H 1 8.540 0.00 . . . . . . . 212 GLU H . 28001 1 156 . 1 1 98 98 GLU N N 15 124.797 0.00 . . . . . . . 212 GLU N . 28001 1 157 . 1 1 99 99 ILE H H 1 8.767 0.00 . . . . . . . 213 ILE H . 28001 1 158 . 1 1 99 99 ILE N N 15 124.136 0.00 . . . . . . . 213 ILE N . 28001 1 159 . 1 1 100 100 VAL H H 1 9.054 0.00 . . . . . . . 214 VAL H . 28001 1 160 . 1 1 100 100 VAL N N 15 119.709 0.00 . . . . . . . 214 VAL N . 28001 1 161 . 1 1 101 101 VAL H H 1 9.011 0.00 . . . . . . . 215 VAL H . 28001 1 162 . 1 1 101 101 VAL N N 15 127.839 0.00 . . . . . . . 215 VAL N . 28001 1 163 . 1 1 103 103 VAL H H 1 8.584 0.00 . . . . . . . 217 VAL H . 28001 1 164 . 1 1 103 103 VAL N N 15 130.352 0.00 . . . . . . . 217 VAL N . 28001 1 165 . 1 1 104 104 SER H H 1 8.098 0.00 . . . . . . . 218 SER H . 28001 1 166 . 1 1 104 104 SER N N 15 119.027 0.00 . . . . . . . 218 SER N . 28001 1 167 . 1 1 106 106 TRP H H 1 9.630 0.00 . . . . . . . 220 TRP H . 28001 1 168 . 1 1 106 106 TRP N N 15 130.432 0.00 . . . . . . . 220 TRP N . 28001 1 169 . 1 1 107 107 GLU H H 1 8.700 0.00 . . . . . . . 221 GLU H . 28001 1 170 . 1 1 107 107 GLU N N 15 128.193 0.00 . . . . . . . 221 GLU N . 28001 1 171 . 1 1 108 108 ALA H H 1 8.600 0.00 . . . . . . . 222 ALA H . 28001 1 172 . 1 1 108 108 ALA N N 15 121.650 0.00 . . . . . . . 222 ALA N . 28001 1 173 . 1 1 109 109 ALA H H 1 8.595 0.00 . . . . . . . 223 ALA H . 28001 1 174 . 1 1 109 109 ALA N N 15 133.424 0.00 . . . . . . . 223 ALA N . 28001 1 175 . 1 1 112 112 ALA H H 1 8.177 0.00 . . . . . . . 226 ALA H . 28001 1 176 . 1 1 112 112 ALA N N 15 118.868 0.00 . . . . . . . 226 ALA N . 28001 1 177 . 1 1 113 113 LYS H H 1 8.388 0.00 . . . . . . . 227 LYS H . 28001 1 178 . 1 1 113 113 LYS N N 15 119.315 0.00 . . . . . . . 227 LYS N . 28001 1 179 . 1 1 114 114 VAL H H 1 8.950 0.00 . . . . . . . 228 VAL H . 28001 1 180 . 1 1 114 114 VAL N N 15 126.593 0.00 . . . . . . . 228 VAL N . 28001 1 181 . 1 1 115 115 THR H H 1 7.665 0.00 . . . . . . . 229 THR H . 28001 1 182 . 1 1 115 115 THR N N 15 105.266 0.00 . . . . . . . 229 THR N . 28001 1 183 . 1 1 116 116 VAL H H 1 7.214 0.00 . . . . . . . 230 VAL H . 28001 1 184 . 1 1 116 116 VAL N N 15 122.491 0.00 . . . . . . . 230 VAL N . 28001 1 185 . 1 1 119 119 LEU H H 1 8.214 0.00 . . . . . . . 233 LEU H . 28001 1 186 . 1 1 119 119 LEU N N 15 118.793 0.00 . . . . . . . 233 LEU N . 28001 1 187 . 1 1 120 120 LYS H H 1 8.644 0.00 . . . . . . . 234 LYS H . 28001 1 188 . 1 1 120 120 LYS N N 15 121.014 0.00 . . . . . . . 234 LYS N . 28001 1 189 . 1 1 121 121 GLU H H 1 8.643 0.00 . . . . . . . 235 GLU H . 28001 1 190 . 1 1 121 121 GLU N N 15 123.405 0.00 . . . . . . . 235 GLU N . 28001 1 191 . 1 1 122 122 SER H H 1 8.777 0.00 . . . . . . . 236 SER H . 28001 1 192 . 1 1 122 122 SER N N 15 119.320 0.00 . . . . . . . 236 SER N . 28001 1 193 . 1 1 123 123 ILE H H 1 9.411 0.00 . . . . . . . 237 ILE H . 28001 1 194 . 1 1 123 123 ILE N N 15 128.950 0.00 . . . . . . . 237 ILE N . 28001 1 195 . 1 1 124 124 LEU H H 1 9.404 0.00 . . . . . . . 238 LEU H . 28001 1 196 . 1 1 124 124 LEU N N 15 129.949 0.00 . . . . . . . 238 LEU N . 28001 1 197 . 1 1 125 125 LEU H H 1 7.067 0.00 . . . . . . . 239 LEU H . 28001 1 198 . 1 1 125 125 LEU N N 15 118.666 0.00 . . . . . . . 239 LEU N . 28001 1 199 . 1 1 126 126 THR H H 1 7.353 0.00 . . . . . . . 240 THR H . 28001 1 200 . 1 1 126 126 THR N N 15 106.063 0.00 . . . . . . . 240 THR N . 28001 1 201 . 1 1 127 127 ILE H H 1 8.658 0.00 . . . . . . . 241 ILE H . 28001 1 202 . 1 1 127 127 ILE N N 15 121.125 0.00 . . . . . . . 241 ILE N . 28001 1 203 . 1 1 131 131 SER H H 1 8.984 0.00 . . . . . . . 245 SER H . 28001 1 204 . 1 1 131 131 SER N N 15 122.269 0.00 . . . . . . . 245 SER N . 28001 1 205 . 1 1 132 132 GLN H H 1 8.801 0.00 . . . . . . . 246 GLN H . 28001 1 206 . 1 1 132 132 GLN N N 15 120.801 0.00 . . . . . . . 246 GLN N . 28001 1 207 . 1 1 133 133 ALA H H 1 8.507 0.00 . . . . . . . 247 ALA H . 28001 1 208 . 1 1 133 133 ALA N N 15 120.771 0.00 . . . . . . . 247 ALA N . 28001 1 209 . 1 1 134 134 GLY H H 1 9.300 0.00 . . . . . . . 248 GLY H . 28001 1 210 . 1 1 134 134 GLY N N 15 109.703 0.00 . . . . . . . 248 GLY N . 28001 1 211 . 1 1 135 135 GLN H H 1 8.563 0.00 . . . . . . . 249 GLN H . 28001 1 212 . 1 1 135 135 GLN N N 15 117.242 0.00 . . . . . . . 249 GLN N . 28001 1 213 . 1 1 136 136 ARG H H 1 8.306 0.00 . . . . . . . 250 ARG H . 28001 1 214 . 1 1 136 136 ARG N N 15 120.665 0.00 . . . . . . . 250 ARG N . 28001 1 215 . 1 1 137 137 LEU H H 1 8.971 0.00 . . . . . . . 251 LEU H . 28001 1 216 . 1 1 137 137 LEU N N 15 124.408 0.00 . . . . . . . 251 LEU N . 28001 1 217 . 1 1 138 138 ARG H H 1 8.804 0.00 . . . . . . . 252 ARG H . 28001 1 218 . 1 1 138 138 ARG N N 15 124.127 0.00 . . . . . . . 252 ARG N . 28001 1 219 . 1 1 139 139 VAL H H 1 8.691 0.00 . . . . . . . 253 VAL H . 28001 1 220 . 1 1 139 139 VAL N N 15 122.760 0.00 . . . . . . . 253 VAL N . 28001 1 221 . 1 1 140 140 LYS H H 1 9.077 0.00 . . . . . . . 254 LYS H . 28001 1 222 . 1 1 140 140 LYS N N 15 123.021 0.00 . . . . . . . 254 LYS N . 28001 1 223 . 1 1 141 141 GLY H H 1 9.685 0.00 . . . . . . . 255 GLY H . 28001 1 224 . 1 1 141 141 GLY N N 15 111.439 0.00 . . . . . . . 255 GLY N . 28001 1 225 . 1 1 147 147 LYS H H 1 9.060 0.00 . . . . . . . 261 LYS H . 28001 1 226 . 1 1 147 147 LYS N N 15 117.305 0.00 . . . . . . . 261 LYS N . 28001 1 227 . 1 1 148 148 LYS H H 1 8.197 0.00 . . . . . . . 262 LYS H . 28001 1 228 . 1 1 148 148 LYS N N 15 115.185 0.00 . . . . . . . 262 LYS N . 28001 1 229 . 1 1 149 149 GLN H H 1 7.653 0.00 . . . . . . . 263 GLN H . 28001 1 230 . 1 1 149 149 GLN N N 15 116.873 0.00 . . . . . . . 263 GLN N . 28001 1 231 . 1 1 150 150 THR H H 1 8.666 0.00 . . . . . . . 264 THR H . 28001 1 232 . 1 1 150 150 THR N N 15 119.641 0.00 . . . . . . . 264 THR N . 28001 1 233 . 1 1 151 151 GLY H H 1 7.544 0.00 . . . . . . . 265 GLY H . 28001 1 234 . 1 1 151 151 GLY N N 15 107.264 0.00 . . . . . . . 265 GLY N . 28001 1 235 . 1 1 152 152 ASP H H 1 9.441 0.00 . . . . . . . 266 ASP H . 28001 1 236 . 1 1 152 152 ASP N N 15 118.051 0.00 . . . . . . . 266 ASP N . 28001 1 237 . 1 1 153 153 LEU H H 1 9.563 0.00 . . . . . . . 267 LEU H . 28001 1 238 . 1 1 153 153 LEU N N 15 131.731 0.00 . . . . . . . 267 LEU N . 28001 1 239 . 1 1 154 154 TYR H H 1 9.629 0.00 . . . . . . . 268 TYR H . 28001 1 240 . 1 1 154 154 TYR N N 15 123.575 0.00 . . . . . . . 268 TYR N . 28001 1 241 . 1 1 155 155 ALA H H 1 9.083 0.00 . . . . . . . 269 ALA H . 28001 1 242 . 1 1 155 155 ALA N N 15 126.597 0.00 . . . . . . . 269 ALA N . 28001 1 243 . 1 1 156 156 VAL H H 1 9.236 0.00 . . . . . . . 270 VAL H . 28001 1 244 . 1 1 156 156 VAL N N 15 124.873 0.00 . . . . . . . 270 VAL N . 28001 1 245 . 1 1 157 157 LEU H H 1 8.125 0.00 . . . . . . . 271 LEU H . 28001 1 246 . 1 1 157 157 LEU N N 15 117.582 0.00 . . . . . . . 271 LEU N . 28001 1 247 . 1 1 158 158 LYS H H 1 8.459 0.00 . . . . . . . 272 LYS H . 28001 1 248 . 1 1 158 158 LYS N N 15 126.068 0.00 . . . . . . . 272 LYS N . 28001 1 249 . 1 1 159 159 ILE H H 1 8.865 0.00 . . . . . . . 273 ILE H . 28001 1 250 . 1 1 159 159 ILE N N 15 129.307 0.00 . . . . . . . 273 ILE N . 28001 1 251 . 1 1 160 160 VAL H H 1 8.646 0.00 . . . . . . . 274 VAL H . 28001 1 252 . 1 1 160 160 VAL N N 15 126.267 0.00 . . . . . . . 274 VAL N . 28001 1 253 . 1 1 161 161 MET H H 1 8.357 0.00 . . . . . . . 275 MET H . 28001 1 254 . 1 1 161 161 MET N N 15 115.956 0.00 . . . . . . . 275 MET N . 28001 1 stop_ save_