data_27999 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27999 _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 . . . . 27999 2 Paolo Rossi . . . . 27999 3 Charalampos Kalodimos . G. . . 27999 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' . 27999 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27999 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 138 27999 '1H chemical shifts' 138 27999 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 . 27999 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27998 'DnaJB1 SBD' 27999 BMRB 28000 'Ydj1 SBD' 27999 BMRB 28001 'CbpA SBD' 27999 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27999 _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 . . . . 27999 1 2 Paolo Rossi . . . . 27999 1 3 Charalampos Kalodimos . G. . . 27999 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27999 _Assembly.ID 1 _Assembly.Name Sis1_SBD _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Sis1_SBD 1 $Sis1_SBD A . yes native no no . . . 27999 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Sis1_SBD _Entity.Sf_category entity _Entity.Sf_framecode Sis1_SBD _Entity.Entry_ID 27999 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Sis1_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 ; EEETVQVNLPVSLEDLFVGK KKSFKIGRKGPHGASEKTQI DIQLKPGWKAGTKITYKNQG DYNPQTGRRKTLQFVIQEKS HPNFKRDGDDLIYTLPLSFK ESLLGFSKTIQTIDGRTLPL SRVQPVQPSQTSTYPGQGMP TPKNPSQRGNLIVKYKVD ; _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 158 _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID chaperone 27999 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 178 GLU . 27999 1 2 179 GLU . 27999 1 3 180 GLU . 27999 1 4 181 THR . 27999 1 5 182 VAL . 27999 1 6 183 GLN . 27999 1 7 184 VAL . 27999 1 8 185 ASN . 27999 1 9 186 LEU . 27999 1 10 187 PRO . 27999 1 11 188 VAL . 27999 1 12 189 SER . 27999 1 13 190 LEU . 27999 1 14 191 GLU . 27999 1 15 192 ASP . 27999 1 16 193 LEU . 27999 1 17 194 PHE . 27999 1 18 195 VAL . 27999 1 19 196 GLY . 27999 1 20 197 LYS . 27999 1 21 198 LYS . 27999 1 22 199 LYS . 27999 1 23 200 SER . 27999 1 24 201 PHE . 27999 1 25 202 LYS . 27999 1 26 203 ILE . 27999 1 27 204 GLY . 27999 1 28 205 ARG . 27999 1 29 206 LYS . 27999 1 30 207 GLY . 27999 1 31 208 PRO . 27999 1 32 209 HIS . 27999 1 33 210 GLY . 27999 1 34 211 ALA . 27999 1 35 212 SER . 27999 1 36 213 GLU . 27999 1 37 214 LYS . 27999 1 38 215 THR . 27999 1 39 216 GLN . 27999 1 40 217 ILE . 27999 1 41 218 ASP . 27999 1 42 219 ILE . 27999 1 43 220 GLN . 27999 1 44 221 LEU . 27999 1 45 222 LYS . 27999 1 46 223 PRO . 27999 1 47 224 GLY . 27999 1 48 225 TRP . 27999 1 49 226 LYS . 27999 1 50 227 ALA . 27999 1 51 228 GLY . 27999 1 52 229 THR . 27999 1 53 230 LYS . 27999 1 54 231 ILE . 27999 1 55 232 THR . 27999 1 56 233 TYR . 27999 1 57 234 LYS . 27999 1 58 235 ASN . 27999 1 59 236 GLN . 27999 1 60 237 GLY . 27999 1 61 238 ASP . 27999 1 62 239 TYR . 27999 1 63 240 ASN . 27999 1 64 241 PRO . 27999 1 65 242 GLN . 27999 1 66 243 THR . 27999 1 67 244 GLY . 27999 1 68 245 ARG . 27999 1 69 246 ARG . 27999 1 70 247 LYS . 27999 1 71 248 THR . 27999 1 72 249 LEU . 27999 1 73 250 GLN . 27999 1 74 251 PHE . 27999 1 75 252 VAL . 27999 1 76 253 ILE . 27999 1 77 254 GLN . 27999 1 78 255 GLU . 27999 1 79 256 LYS . 27999 1 80 257 SER . 27999 1 81 258 HIS . 27999 1 82 259 PRO . 27999 1 83 260 ASN . 27999 1 84 261 PHE . 27999 1 85 262 LYS . 27999 1 86 263 ARG . 27999 1 87 264 ASP . 27999 1 88 265 GLY . 27999 1 89 266 ASP . 27999 1 90 267 ASP . 27999 1 91 268 LEU . 27999 1 92 269 ILE . 27999 1 93 270 TYR . 27999 1 94 271 THR . 27999 1 95 272 LEU . 27999 1 96 273 PRO . 27999 1 97 274 LEU . 27999 1 98 275 SER . 27999 1 99 276 PHE . 27999 1 100 277 LYS . 27999 1 101 278 GLU . 27999 1 102 279 SER . 27999 1 103 280 LEU . 27999 1 104 281 LEU . 27999 1 105 282 GLY . 27999 1 106 283 PHE . 27999 1 107 284 SER . 27999 1 108 285 LYS . 27999 1 109 286 THR . 27999 1 110 287 ILE . 27999 1 111 288 GLN . 27999 1 112 289 THR . 27999 1 113 290 ILE . 27999 1 114 291 ASP . 27999 1 115 292 GLY . 27999 1 116 293 ARG . 27999 1 117 294 THR . 27999 1 118 295 LEU . 27999 1 119 296 PRO . 27999 1 120 297 LEU . 27999 1 121 298 SER . 27999 1 122 299 ARG . 27999 1 123 300 VAL . 27999 1 124 301 GLN . 27999 1 125 302 PRO . 27999 1 126 303 VAL . 27999 1 127 304 GLN . 27999 1 128 305 PRO . 27999 1 129 306 SER . 27999 1 130 307 GLN . 27999 1 131 308 THR . 27999 1 132 309 SER . 27999 1 133 310 THR . 27999 1 134 311 TYR . 27999 1 135 312 PRO . 27999 1 136 313 GLY . 27999 1 137 314 GLN . 27999 1 138 315 GLY . 27999 1 139 316 MET . 27999 1 140 317 PRO . 27999 1 141 318 THR . 27999 1 142 319 PRO . 27999 1 143 320 LYS . 27999 1 144 321 ASN . 27999 1 145 322 PRO . 27999 1 146 323 SER . 27999 1 147 324 GLN . 27999 1 148 325 ARG . 27999 1 149 326 GLY . 27999 1 150 327 ASN . 27999 1 151 328 LEU . 27999 1 152 329 ILE . 27999 1 153 330 VAL . 27999 1 154 331 LYS . 27999 1 155 332 TYR . 27999 1 156 333 LYS . 27999 1 157 334 VAL . 27999 1 158 335 ASP . 27999 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 . GLU 1 1 27999 1 . GLU 2 2 27999 1 . GLU 3 3 27999 1 . THR 4 4 27999 1 . VAL 5 5 27999 1 . GLN 6 6 27999 1 . VAL 7 7 27999 1 . ASN 8 8 27999 1 . LEU 9 9 27999 1 . PRO 10 10 27999 1 . VAL 11 11 27999 1 . SER 12 12 27999 1 . LEU 13 13 27999 1 . GLU 14 14 27999 1 . ASP 15 15 27999 1 . LEU 16 16 27999 1 . PHE 17 17 27999 1 . VAL 18 18 27999 1 . GLY 19 19 27999 1 . LYS 20 20 27999 1 . LYS 21 21 27999 1 . LYS 22 22 27999 1 . SER 23 23 27999 1 . PHE 24 24 27999 1 . LYS 25 25 27999 1 . ILE 26 26 27999 1 . GLY 27 27 27999 1 . ARG 28 28 27999 1 . LYS 29 29 27999 1 . GLY 30 30 27999 1 . PRO 31 31 27999 1 . HIS 32 32 27999 1 . GLY 33 33 27999 1 . ALA 34 34 27999 1 . SER 35 35 27999 1 . GLU 36 36 27999 1 . LYS 37 37 27999 1 . THR 38 38 27999 1 . GLN 39 39 27999 1 . ILE 40 40 27999 1 . ASP 41 41 27999 1 . ILE 42 42 27999 1 . GLN 43 43 27999 1 . LEU 44 44 27999 1 . LYS 45 45 27999 1 . PRO 46 46 27999 1 . GLY 47 47 27999 1 . TRP 48 48 27999 1 . LYS 49 49 27999 1 . ALA 50 50 27999 1 . GLY 51 51 27999 1 . THR 52 52 27999 1 . LYS 53 53 27999 1 . ILE 54 54 27999 1 . THR 55 55 27999 1 . TYR 56 56 27999 1 . LYS 57 57 27999 1 . ASN 58 58 27999 1 . GLN 59 59 27999 1 . GLY 60 60 27999 1 . ASP 61 61 27999 1 . TYR 62 62 27999 1 . ASN 63 63 27999 1 . PRO 64 64 27999 1 . GLN 65 65 27999 1 . THR 66 66 27999 1 . GLY 67 67 27999 1 . ARG 68 68 27999 1 . ARG 69 69 27999 1 . LYS 70 70 27999 1 . THR 71 71 27999 1 . LEU 72 72 27999 1 . GLN 73 73 27999 1 . PHE 74 74 27999 1 . VAL 75 75 27999 1 . ILE 76 76 27999 1 . GLN 77 77 27999 1 . GLU 78 78 27999 1 . LYS 79 79 27999 1 . SER 80 80 27999 1 . HIS 81 81 27999 1 . PRO 82 82 27999 1 . ASN 83 83 27999 1 . PHE 84 84 27999 1 . LYS 85 85 27999 1 . ARG 86 86 27999 1 . ASP 87 87 27999 1 . GLY 88 88 27999 1 . ASP 89 89 27999 1 . ASP 90 90 27999 1 . LEU 91 91 27999 1 . ILE 92 92 27999 1 . TYR 93 93 27999 1 . THR 94 94 27999 1 . LEU 95 95 27999 1 . PRO 96 96 27999 1 . LEU 97 97 27999 1 . SER 98 98 27999 1 . PHE 99 99 27999 1 . LYS 100 100 27999 1 . GLU 101 101 27999 1 . SER 102 102 27999 1 . LEU 103 103 27999 1 . LEU 104 104 27999 1 . GLY 105 105 27999 1 . PHE 106 106 27999 1 . SER 107 107 27999 1 . LYS 108 108 27999 1 . THR 109 109 27999 1 . ILE 110 110 27999 1 . GLN 111 111 27999 1 . THR 112 112 27999 1 . ILE 113 113 27999 1 . ASP 114 114 27999 1 . GLY 115 115 27999 1 . ARG 116 116 27999 1 . THR 117 117 27999 1 . LEU 118 118 27999 1 . PRO 119 119 27999 1 . LEU 120 120 27999 1 . SER 121 121 27999 1 . ARG 122 122 27999 1 . VAL 123 123 27999 1 . GLN 124 124 27999 1 . PRO 125 125 27999 1 . VAL 126 126 27999 1 . GLN 127 127 27999 1 . PRO 128 128 27999 1 . SER 129 129 27999 1 . GLN 130 130 27999 1 . THR 131 131 27999 1 . SER 132 132 27999 1 . THR 133 133 27999 1 . TYR 134 134 27999 1 . PRO 135 135 27999 1 . GLY 136 136 27999 1 . GLN 137 137 27999 1 . GLY 138 138 27999 1 . MET 139 139 27999 1 . PRO 140 140 27999 1 . THR 141 141 27999 1 . PRO 142 142 27999 1 . LYS 143 143 27999 1 . ASN 144 144 27999 1 . PRO 145 145 27999 1 . SER 146 146 27999 1 . GLN 147 147 27999 1 . ARG 148 148 27999 1 . GLY 149 149 27999 1 . ASN 150 150 27999 1 . LEU 151 151 27999 1 . ILE 152 152 27999 1 . VAL 153 153 27999 1 . LYS 154 154 27999 1 . TYR 155 155 27999 1 . LYS 156 156 27999 1 . VAL 157 157 27999 1 . ASP 158 158 27999 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 27999 _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 $Sis1_SBD . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 27999 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 27999 _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 $Sis1_SBD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pet16b . . . 27999 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27999 _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 Sis1_SBD '[U-100% 13C; U-100% 15N]' . . 1 $Sis1_SBD . . 700 . . uM . . . . 27999 1 2 'potassium chloride' 'natural abundance' . . . . . . 75 . . mM . . . . 27999 1 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27999 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 27999 _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 27999 1 pH 7 . pH 27999 1 pressure 1 . atm 27999 1 temperature 305 . K 27999 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27999 _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 . . 27999 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 27999 1 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 27999 _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' . . 27999 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27999 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 27999 _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 27999 _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 . . . 27999 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 27999 _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 . . . . . . . . . . . . . . . . 27999 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27999 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27999 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27999 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27999 1 6 '3D HNCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27999 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 27999 _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 . . . . . 27999 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27999 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27999 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . 27999 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 27999 _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' . . . 27999 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 GLU H H 1 8.357 0.00 . . . . . . . 178 GLU H . 27999 1 2 . 1 1 1 1 GLU N N 15 122.434 0.00 . . . . . . . 178 GLU N . 27999 1 3 . 1 1 2 2 GLU H H 1 8.352 0.00 . . . . . . . 179 GLU H . 27999 1 4 . 1 1 2 2 GLU N N 15 121.523 0.00 . . . . . . . 179 GLU N . 27999 1 5 . 1 1 3 3 GLU H H 1 8.839 0.00 . . . . . . . 180 GLU H . 27999 1 6 . 1 1 3 3 GLU N N 15 123.089 0.00 . . . . . . . 180 GLU N . 27999 1 7 . 1 1 4 4 THR H H 1 8.293 0.00 . . . . . . . 181 THR H . 27999 1 8 . 1 1 4 4 THR N N 15 118.201 0.00 . . . . . . . 181 THR N . 27999 1 9 . 1 1 5 5 VAL H H 1 8.927 0.00 . . . . . . . 182 VAL H . 27999 1 10 . 1 1 5 5 VAL N N 15 129.053 0.00 . . . . . . . 182 VAL N . 27999 1 11 . 1 1 6 6 GLN H H 1 8.520 0.00 . . . . . . . 183 GLN H . 27999 1 12 . 1 1 6 6 GLN N N 15 126.059 0.00 . . . . . . . 183 GLN N . 27999 1 13 . 1 1 7 7 VAL H H 1 8.710 0.00 . . . . . . . 184 VAL H . 27999 1 14 . 1 1 7 7 VAL N N 15 125.697 0.00 . . . . . . . 184 VAL N . 27999 1 15 . 1 1 8 8 ASN H H 1 8.803 0.00 . . . . . . . 185 ASN H . 27999 1 16 . 1 1 8 8 ASN N N 15 126.010 0.00 . . . . . . . 185 ASN N . 27999 1 17 . 1 1 9 9 LEU H H 1 8.963 0.00 . . . . . . . 186 LEU H . 27999 1 18 . 1 1 9 9 LEU N N 15 124.675 0.00 . . . . . . . 186 LEU N . 27999 1 19 . 1 1 11 11 VAL H H 1 9.139 0.00 . . . . . . . 188 VAL H . 27999 1 20 . 1 1 11 11 VAL N N 15 119.609 0.00 . . . . . . . 188 VAL N . 27999 1 21 . 1 1 12 12 SER H H 1 9.278 0.00 . . . . . . . 189 SER H . 27999 1 22 . 1 1 12 12 SER N N 15 118.476 0.00 . . . . . . . 189 SER N . 27999 1 23 . 1 1 13 13 LEU H H 1 9.692 0.00 . . . . . . . 190 LEU H . 27999 1 24 . 1 1 13 13 LEU N N 15 119.456 0.00 . . . . . . . 190 LEU N . 27999 1 25 . 1 1 14 14 GLU H H 1 9.793 0.00 . . . . . . . 191 GLU H . 27999 1 26 . 1 1 14 14 GLU N N 15 119.760 0.00 . . . . . . . 191 GLU N . 27999 1 27 . 1 1 15 15 ASP H H 1 8.237 0.00 . . . . . . . 192 ASP H . 27999 1 28 . 1 1 15 15 ASP N N 15 120.930 0.00 . . . . . . . 192 ASP N . 27999 1 29 . 1 1 16 16 LEU H H 1 7.689 0.00 . . . . . . . 193 LEU H . 27999 1 30 . 1 1 16 16 LEU N N 15 119.313 0.00 . . . . . . . 193 LEU N . 27999 1 31 . 1 1 17 17 PHE H H 1 8.723 0.00 . . . . . . . 194 PHE H . 27999 1 32 . 1 1 17 17 PHE N N 15 122.908 0.00 . . . . . . . 194 PHE N . 27999 1 33 . 1 1 18 18 VAL H H 1 7.597 0.00 . . . . . . . 195 VAL H . 27999 1 34 . 1 1 18 18 VAL N N 15 109.844 0.00 . . . . . . . 195 VAL N . 27999 1 35 . 1 1 19 19 GLY H H 1 7.531 0.00 . . . . . . . 196 GLY H . 27999 1 36 . 1 1 19 19 GLY N N 15 109.473 0.00 . . . . . . . 196 GLY N . 27999 1 37 . 1 1 20 20 LYS H H 1 7.394 0.00 . . . . . . . 197 LYS H . 27999 1 38 . 1 1 20 20 LYS N N 15 120.643 0.00 . . . . . . . 197 LYS N . 27999 1 39 . 1 1 21 21 LYS H H 1 8.256 0.00 . . . . . . . 198 LYS H . 27999 1 40 . 1 1 21 21 LYS N N 15 122.620 0.00 . . . . . . . 198 LYS N . 27999 1 41 . 1 1 22 22 LYS H H 1 9.058 0.00 . . . . . . . 199 LYS H . 27999 1 42 . 1 1 22 22 LYS N N 15 127.531 0.00 . . . . . . . 199 LYS N . 27999 1 43 . 1 1 23 23 SER H H 1 8.493 0.00 . . . . . . . 200 SER H . 27999 1 44 . 1 1 23 23 SER N N 15 118.683 0.00 . . . . . . . 200 SER N . 27999 1 45 . 1 1 24 24 PHE H H 1 8.839 0.00 . . . . . . . 201 PHE H . 27999 1 46 . 1 1 24 24 PHE N N 15 125.213 0.00 . . . . . . . 201 PHE N . 27999 1 47 . 1 1 25 25 LYS H H 1 8.389 0.00 . . . . . . . 202 LYS H . 27999 1 48 . 1 1 25 25 LYS N N 15 122.344 0.00 . . . . . . . 202 LYS N . 27999 1 49 . 1 1 26 26 ILE H H 1 8.723 0.00 . . . . . . . 203 ILE H . 27999 1 50 . 1 1 26 26 ILE N N 15 121.036 0.00 . . . . . . . 203 ILE N . 27999 1 51 . 1 1 27 27 GLY H H 1 8.498 0.00 . . . . . . . 204 GLY H . 27999 1 52 . 1 1 27 27 GLY N N 15 112.202 0.00 . . . . . . . 204 GLY N . 27999 1 53 . 1 1 28 28 ARG H H 1 8.745 0.00 . . . . . . . 205 ARG H . 27999 1 54 . 1 1 28 28 ARG N N 15 118.960 0.00 . . . . . . . 205 ARG N . 27999 1 55 . 1 1 29 29 LYS H H 1 9.052 0.00 . . . . . . . 206 LYS H . 27999 1 56 . 1 1 29 29 LYS N N 15 120.869 0.00 . . . . . . . 206 LYS N . 27999 1 57 . 1 1 30 30 GLY H H 1 8.997 0.00 . . . . . . . 207 GLY H . 27999 1 58 . 1 1 30 30 GLY N N 15 112.212 0.00 . . . . . . . 207 GLY N . 27999 1 59 . 1 1 33 33 GLY H H 1 8.041 0.00 . . . . . . . 210 GLY H . 27999 1 60 . 1 1 33 33 GLY N N 15 106.662 0.00 . . . . . . . 210 GLY N . 27999 1 61 . 1 1 34 34 ALA H H 1 7.214 0.00 . . . . . . . 211 ALA H . 27999 1 62 . 1 1 34 34 ALA N N 15 122.804 0.00 . . . . . . . 211 ALA N . 27999 1 63 . 1 1 36 36 GLU H H 1 8.960 0.00 . . . . . . . 213 GLU H . 27999 1 64 . 1 1 36 36 GLU N N 15 124.688 0.00 . . . . . . . 213 GLU N . 27999 1 65 . 1 1 37 37 LYS H H 1 8.499 0.00 . . . . . . . 214 LYS H . 27999 1 66 . 1 1 37 37 LYS N N 15 120.723 0.00 . . . . . . . 214 LYS N . 27999 1 67 . 1 1 38 38 THR H H 1 8.740 0.00 . . . . . . . 215 THR H . 27999 1 68 . 1 1 38 38 THR N N 15 117.559 0.00 . . . . . . . 215 THR N . 27999 1 69 . 1 1 39 39 GLN H H 1 8.226 0.00 . . . . . . . 216 GLN H . 27999 1 70 . 1 1 39 39 GLN N N 15 125.649 0.00 . . . . . . . 216 GLN N . 27999 1 71 . 1 1 40 40 ILE H H 1 8.921 0.00 . . . . . . . 217 ILE H . 27999 1 72 . 1 1 40 40 ILE N N 15 128.027 0.00 . . . . . . . 217 ILE N . 27999 1 73 . 1 1 41 41 ASP H H 1 8.142 0.00 . . . . . . . 218 ASP H . 27999 1 74 . 1 1 41 41 ASP N N 15 125.338 0.00 . . . . . . . 218 ASP N . 27999 1 75 . 1 1 42 42 ILE H H 1 9.158 0.00 . . . . . . . 219 ILE H . 27999 1 76 . 1 1 42 42 ILE N N 15 124.713 0.00 . . . . . . . 219 ILE N . 27999 1 77 . 1 1 43 43 GLN H H 1 8.790 0.00 . . . . . . . 220 GLN H . 27999 1 78 . 1 1 43 43 GLN N N 15 128.384 0.00 . . . . . . . 220 GLN N . 27999 1 79 . 1 1 44 44 LEU H H 1 7.446 0.00 . . . . . . . 221 LEU H . 27999 1 80 . 1 1 44 44 LEU N N 15 126.448 0.00 . . . . . . . 221 LEU N . 27999 1 81 . 1 1 47 47 GLY H H 1 8.924 0.00 . . . . . . . 224 GLY H . 27999 1 82 . 1 1 47 47 GLY N N 15 108.403 0.00 . . . . . . . 224 GLY N . 27999 1 83 . 1 1 48 48 TRP H H 1 7.804 0.00 . . . . . . . 225 TRP H . 27999 1 84 . 1 1 48 48 TRP HE1 H 1 10.286 0.00 . . . . . . . 225 TRP HE1 . 27999 1 85 . 1 1 48 48 TRP N N 15 120.866 0.00 . . . . . . . 225 TRP N . 27999 1 86 . 1 1 48 48 TRP NE1 N 15 128.485 0.00 . . . . . . . 225 TRP NE1 . 27999 1 87 . 1 1 49 49 LYS H H 1 7.755 0.00 . . . . . . . 226 LYS H . 27999 1 88 . 1 1 49 49 LYS N N 15 116.420 0.00 . . . . . . . 226 LYS N . 27999 1 89 . 1 1 50 50 ALA H H 1 9.002 0.00 . . . . . . . 227 ALA H . 27999 1 90 . 1 1 50 50 ALA N N 15 123.923 0.00 . . . . . . . 227 ALA N . 27999 1 91 . 1 1 51 51 GLY H H 1 9.275 0.00 . . . . . . . 228 GLY H . 27999 1 92 . 1 1 51 51 GLY N N 15 111.561 0.00 . . . . . . . 228 GLY N . 27999 1 93 . 1 1 52 52 THR H H 1 7.595 0.00 . . . . . . . 229 THR H . 27999 1 94 . 1 1 52 52 THR N N 15 119.332 0.00 . . . . . . . 229 THR N . 27999 1 95 . 1 1 53 53 LYS H H 1 8.212 0.00 . . . . . . . 230 LYS H . 27999 1 96 . 1 1 53 53 LYS N N 15 125.657 0.00 . . . . . . . 230 LYS N . 27999 1 97 . 1 1 54 54 ILE H H 1 9.116 0.00 . . . . . . . 231 ILE H . 27999 1 98 . 1 1 54 54 ILE N N 15 124.134 0.00 . . . . . . . 231 ILE N . 27999 1 99 . 1 1 55 55 THR H H 1 8.691 0.00 . . . . . . . 232 THR H . 27999 1 100 . 1 1 55 55 THR N N 15 124.706 0.00 . . . . . . . 232 THR N . 27999 1 101 . 1 1 56 56 TYR H H 1 9.700 0.00 . . . . . . . 233 TYR H . 27999 1 102 . 1 1 56 56 TYR N N 15 128.912 0.00 . . . . . . . 233 TYR N . 27999 1 103 . 1 1 57 57 LYS H H 1 8.868 0.00 . . . . . . . 234 LYS H . 27999 1 104 . 1 1 57 57 LYS N N 15 125.044 0.00 . . . . . . . 234 LYS N . 27999 1 105 . 1 1 58 58 ASN H H 1 9.164 0.00 . . . . . . . 235 ASN H . 27999 1 106 . 1 1 58 58 ASN N N 15 117.379 0.00 . . . . . . . 235 ASN N . 27999 1 107 . 1 1 60 60 GLY H H 1 8.946 0.00 . . . . . . . 237 GLY H . 27999 1 108 . 1 1 60 60 GLY N N 15 107.848 0.00 . . . . . . . 237 GLY N . 27999 1 109 . 1 1 61 61 ASP H H 1 9.006 0.00 . . . . . . . 238 ASP H . 27999 1 110 . 1 1 61 61 ASP N N 15 122.060 0.00 . . . . . . . 238 ASP N . 27999 1 111 . 1 1 62 62 TYR H H 1 8.182 0.00 . . . . . . . 239 TYR H . 27999 1 112 . 1 1 62 62 TYR N N 15 121.342 0.00 . . . . . . . 239 TYR N . 27999 1 113 . 1 1 63 63 ASN H H 1 8.130 0.00 . . . . . . . 240 ASN H . 27999 1 114 . 1 1 63 63 ASN N N 15 128.288 0.00 . . . . . . . 240 ASN N . 27999 1 115 . 1 1 65 65 GLN H H 1 7.882 0.00 . . . . . . . 242 GLN H . 27999 1 116 . 1 1 65 65 GLN N N 15 114.745 0.00 . . . . . . . 242 GLN N . 27999 1 117 . 1 1 66 66 THR H H 1 6.830 0.00 . . . . . . . 243 THR H . 27999 1 118 . 1 1 66 66 THR N N 15 104.812 0.00 . . . . . . . 243 THR N . 27999 1 119 . 1 1 67 67 GLY H H 1 8.395 0.00 . . . . . . . 244 GLY H . 27999 1 120 . 1 1 67 67 GLY N N 15 110.714 0.00 . . . . . . . 244 GLY N . 27999 1 121 . 1 1 69 69 ARG H H 1 8.241 0.00 . . . . . . . 246 ARG H . 27999 1 122 . 1 1 69 69 ARG N N 15 117.706 0.00 . . . . . . . 246 ARG N . 27999 1 123 . 1 1 70 70 LYS H H 1 8.062 0.00 . . . . . . . 247 LYS H . 27999 1 124 . 1 1 70 70 LYS N N 15 118.113 0.00 . . . . . . . 247 LYS N . 27999 1 125 . 1 1 71 71 THR H H 1 8.740 0.00 . . . . . . . 248 THR H . 27999 1 126 . 1 1 71 71 THR N N 15 120.209 0.00 . . . . . . . 248 THR N . 27999 1 127 . 1 1 72 72 LEU H H 1 8.222 0.00 . . . . . . . 249 LEU H . 27999 1 128 . 1 1 72 72 LEU N N 15 127.000 0.00 . . . . . . . 249 LEU N . 27999 1 129 . 1 1 73 73 GLN H H 1 8.837 0.00 . . . . . . . 250 GLN H . 27999 1 130 . 1 1 73 73 GLN N N 15 124.777 0.00 . . . . . . . 250 GLN N . 27999 1 131 . 1 1 74 74 PHE H H 1 9.309 0.00 . . . . . . . 251 PHE H . 27999 1 132 . 1 1 74 74 PHE N N 15 126.514 0.00 . . . . . . . 251 PHE N . 27999 1 133 . 1 1 75 75 VAL H H 1 8.631 0.00 . . . . . . . 252 VAL H . 27999 1 134 . 1 1 75 75 VAL N N 15 122.181 0.00 . . . . . . . 252 VAL N . 27999 1 135 . 1 1 76 76 ILE H H 1 8.725 0.00 . . . . . . . 253 ILE H . 27999 1 136 . 1 1 76 76 ILE N N 15 126.832 0.00 . . . . . . . 253 ILE N . 27999 1 137 . 1 1 77 77 GLN H H 1 8.472 0.00 . . . . . . . 254 GLN H . 27999 1 138 . 1 1 77 77 GLN N N 15 128.767 0.00 . . . . . . . 254 GLN N . 27999 1 139 . 1 1 78 78 GLU H H 1 8.809 0.00 . . . . . . . 255 GLU H . 27999 1 140 . 1 1 78 78 GLU N N 15 123.127 0.00 . . . . . . . 255 GLU N . 27999 1 141 . 1 1 79 79 LYS H H 1 8.872 0.00 . . . . . . . 256 LYS H . 27999 1 142 . 1 1 79 79 LYS N N 15 126.296 0.00 . . . . . . . 256 LYS N . 27999 1 143 . 1 1 81 81 HIS H H 1 9.195 0.00 . . . . . . . 258 HIS H . 27999 1 144 . 1 1 81 81 HIS N N 15 131.208 0.00 . . . . . . . 258 HIS N . 27999 1 145 . 1 1 83 83 ASN H H 1 10.173 0.00 . . . . . . . 260 ASN H . 27999 1 146 . 1 1 83 83 ASN N N 15 115.764 0.00 . . . . . . . 260 ASN N . 27999 1 147 . 1 1 84 84 PHE H H 1 8.331 0.00 . . . . . . . 261 PHE H . 27999 1 148 . 1 1 84 84 PHE N N 15 117.691 0.00 . . . . . . . 261 PHE N . 27999 1 149 . 1 1 85 85 LYS H H 1 8.670 0.00 . . . . . . . 262 LYS H . 27999 1 150 . 1 1 85 85 LYS N N 15 119.823 0.00 . . . . . . . 262 LYS N . 27999 1 151 . 1 1 86 86 ARG H H 1 9.149 0.00 . . . . . . . 263 ARG H . 27999 1 152 . 1 1 86 86 ARG N N 15 125.353 0.00 . . . . . . . 263 ARG N . 27999 1 153 . 1 1 87 87 ASP H H 1 8.720 0.00 . . . . . . . 264 ASP H . 27999 1 154 . 1 1 87 87 ASP N N 15 128.931 0.00 . . . . . . . 264 ASP N . 27999 1 155 . 1 1 88 88 GLY H H 1 9.062 0.00 . . . . . . . 265 GLY H . 27999 1 156 . 1 1 88 88 GLY N N 15 115.059 0.00 . . . . . . . 265 GLY N . 27999 1 157 . 1 1 89 89 ASP H H 1 9.222 0.00 . . . . . . . 266 ASP H . 27999 1 158 . 1 1 89 89 ASP N N 15 128.201 0.00 . . . . . . . 266 ASP N . 27999 1 159 . 1 1 90 90 ASP H H 1 8.311 0.00 . . . . . . . 267 ASP H . 27999 1 160 . 1 1 90 90 ASP N N 15 121.860 0.00 . . . . . . . 267 ASP N . 27999 1 161 . 1 1 91 91 LEU H H 1 8.632 0.00 . . . . . . . 268 LEU H . 27999 1 162 . 1 1 91 91 LEU N N 15 117.791 0.00 . . . . . . . 268 LEU N . 27999 1 163 . 1 1 92 92 ILE H H 1 9.391 0.00 . . . . . . . 269 ILE H . 27999 1 164 . 1 1 92 92 ILE N N 15 121.665 0.00 . . . . . . . 269 ILE N . 27999 1 165 . 1 1 93 93 TYR H H 1 9.643 0.00 . . . . . . . 270 TYR H . 27999 1 166 . 1 1 93 93 TYR N N 15 132.020 0.00 . . . . . . . 270 TYR N . 27999 1 167 . 1 1 94 94 THR H H 1 8.103 0.00 . . . . . . . 271 THR H . 27999 1 168 . 1 1 94 94 THR N N 15 125.015 0.00 . . . . . . . 271 THR N . 27999 1 169 . 1 1 95 95 LEU H H 1 8.992 0.00 . . . . . . . 272 LEU H . 27999 1 170 . 1 1 95 95 LEU N N 15 131.580 0.00 . . . . . . . 272 LEU N . 27999 1 171 . 1 1 97 97 LEU H H 1 8.728 0.00 . . . . . . . 274 LEU H . 27999 1 172 . 1 1 97 97 LEU N N 15 123.555 0.00 . . . . . . . 274 LEU N . 27999 1 173 . 1 1 98 98 SER H H 1 9.060 0.00 . . . . . . . 275 SER H . 27999 1 174 . 1 1 98 98 SER N N 15 116.936 0.00 . . . . . . . 275 SER N . 27999 1 175 . 1 1 99 99 PHE H H 1 8.925 0.00 . . . . . . . 276 PHE H . 27999 1 176 . 1 1 99 99 PHE N N 15 122.402 0.00 . . . . . . . 276 PHE N . 27999 1 177 . 1 1 100 100 LYS H H 1 8.702 0.00 . . . . . . . 277 LYS H . 27999 1 178 . 1 1 100 100 LYS N N 15 119.284 0.00 . . . . . . . 277 LYS N . 27999 1 179 . 1 1 101 101 GLU H H 1 7.803 0.00 . . . . . . . 278 GLU H . 27999 1 180 . 1 1 101 101 GLU N N 15 119.046 0.00 . . . . . . . 278 GLU N . 27999 1 181 . 1 1 102 102 SER H H 1 8.247 0.00 . . . . . . . 279 SER H . 27999 1 182 . 1 1 102 102 SER N N 15 114.662 0.00 . . . . . . . 279 SER N . 27999 1 183 . 1 1 103 103 LEU H H 1 7.108 0.00 . . . . . . . 280 LEU H . 27999 1 184 . 1 1 103 103 LEU N N 15 120.352 0.00 . . . . . . . 280 LEU N . 27999 1 185 . 1 1 104 104 LEU H H 1 8.282 0.00 . . . . . . . 281 LEU H . 27999 1 186 . 1 1 104 104 LEU N N 15 116.675 0.00 . . . . . . . 281 LEU N . 27999 1 187 . 1 1 105 105 GLY H H 1 7.844 0.00 . . . . . . . 282 GLY H . 27999 1 188 . 1 1 105 105 GLY N N 15 109.066 0.00 . . . . . . . 282 GLY N . 27999 1 189 . 1 1 106 106 PHE H H 1 7.598 0.00 . . . . . . . 283 PHE H . 27999 1 190 . 1 1 106 106 PHE N N 15 110.369 0.00 . . . . . . . 283 PHE N . 27999 1 191 . 1 1 107 107 SER H H 1 8.641 0.00 . . . . . . . 284 SER H . 27999 1 192 . 1 1 107 107 SER N N 15 114.928 0.00 . . . . . . . 284 SER N . 27999 1 193 . 1 1 108 108 LYS H H 1 9.150 0.00 . . . . . . . 285 LYS H . 27999 1 194 . 1 1 108 108 LYS N N 15 125.882 0.00 . . . . . . . 285 LYS N . 27999 1 195 . 1 1 109 109 THR H H 1 8.432 0.00 . . . . . . . 286 THR H . 27999 1 196 . 1 1 109 109 THR N N 15 114.139 0.00 . . . . . . . 286 THR N . 27999 1 197 . 1 1 110 110 ILE H H 1 8.290 0.00 . . . . . . . 287 ILE H . 27999 1 198 . 1 1 110 110 ILE N N 15 117.905 0.00 . . . . . . . 287 ILE N . 27999 1 199 . 1 1 111 111 GLN H H 1 7.821 0.00 . . . . . . . 288 GLN H . 27999 1 200 . 1 1 111 111 GLN N N 15 121.444 0.00 . . . . . . . 288 GLN N . 27999 1 201 . 1 1 112 112 THR H H 1 8.764 0.00 . . . . . . . 289 THR H . 27999 1 202 . 1 1 112 112 THR N N 15 113.691 0.00 . . . . . . . 289 THR N . 27999 1 203 . 1 1 113 113 ILE H H 1 8.297 0.00 . . . . . . . 290 ILE H . 27999 1 204 . 1 1 113 113 ILE N N 15 120.693 0.00 . . . . . . . 290 ILE N . 27999 1 205 . 1 1 114 114 ASP H H 1 7.865 0.00 . . . . . . . 291 ASP H . 27999 1 206 . 1 1 114 114 ASP N N 15 115.771 0.00 . . . . . . . 291 ASP N . 27999 1 207 . 1 1 115 115 GLY H H 1 7.815 0.00 . . . . . . . 292 GLY H . 27999 1 208 . 1 1 115 115 GLY N N 15 107.851 0.00 . . . . . . . 292 GLY N . 27999 1 209 . 1 1 116 116 ARG H H 1 7.578 0.00 . . . . . . . 293 ARG H . 27999 1 210 . 1 1 116 116 ARG N N 15 119.985 0.00 . . . . . . . 293 ARG N . 27999 1 211 . 1 1 117 117 THR H H 1 8.284 0.00 . . . . . . . 294 THR H . 27999 1 212 . 1 1 117 117 THR N N 15 115.121 0.00 . . . . . . . 294 THR N . 27999 1 213 . 1 1 118 118 LEU H H 1 9.141 0.00 . . . . . . . 295 LEU H . 27999 1 214 . 1 1 118 118 LEU N N 15 129.634 0.00 . . . . . . . 295 LEU N . 27999 1 215 . 1 1 120 120 LEU H H 1 8.761 0.00 . . . . . . . 297 LEU H . 27999 1 216 . 1 1 120 120 LEU N N 15 125.519 0.00 . . . . . . . 297 LEU N . 27999 1 217 . 1 1 121 121 SER H H 1 8.234 0.00 . . . . . . . 298 SER H . 27999 1 218 . 1 1 121 121 SER N N 15 116.642 0.00 . . . . . . . 298 SER N . 27999 1 219 . 1 1 122 122 ARG H H 1 7.697 0.00 . . . . . . . 299 ARG H . 27999 1 220 . 1 1 122 122 ARG N N 15 122.148 0.00 . . . . . . . 299 ARG N . 27999 1 221 . 1 1 124 124 GLN H H 1 7.210 0.00 . . . . . . . 301 GLN H . 27999 1 222 . 1 1 124 124 GLN N N 15 119.740 0.00 . . . . . . . 301 GLN N . 27999 1 223 . 1 1 126 126 VAL H H 1 8.562 0.00 . . . . . . . 303 VAL H . 27999 1 224 . 1 1 126 126 VAL N N 15 120.472 0.00 . . . . . . . 303 VAL N . 27999 1 225 . 1 1 127 127 GLN H H 1 8.192 0.00 . . . . . . . 304 GLN H . 27999 1 226 . 1 1 127 127 GLN N N 15 123.411 0.00 . . . . . . . 304 GLN N . 27999 1 227 . 1 1 130 130 GLN H H 1 8.014 0.00 . . . . . . . 307 GLN H . 27999 1 228 . 1 1 130 130 GLN N N 15 122.005 0.00 . . . . . . . 307 GLN N . 27999 1 229 . 1 1 131 131 THR H H 1 8.170 0.00 . . . . . . . 308 THR H . 27999 1 230 . 1 1 131 131 THR N N 15 112.201 0.00 . . . . . . . 308 THR N . 27999 1 231 . 1 1 132 132 SER H H 1 9.030 0.00 . . . . . . . 309 SER H . 27999 1 232 . 1 1 132 132 SER N N 15 117.251 0.00 . . . . . . . 309 SER N . 27999 1 233 . 1 1 133 133 THR H H 1 8.552 0.00 . . . . . . . 310 THR H . 27999 1 234 . 1 1 133 133 THR N N 15 120.137 0.00 . . . . . . . 310 THR N . 27999 1 235 . 1 1 134 134 TYR H H 1 9.777 0.00 . . . . . . . 311 TYR H . 27999 1 236 . 1 1 134 134 TYR N N 15 127.804 0.00 . . . . . . . 311 TYR N . 27999 1 237 . 1 1 136 136 GLY H H 1 8.527 0.00 . . . . . . . 313 GLY H . 27999 1 238 . 1 1 136 136 GLY N N 15 111.154 0.00 . . . . . . . 313 GLY N . 27999 1 239 . 1 1 137 137 GLN H H 1 6.657 0.00 . . . . . . . 314 GLN H . 27999 1 240 . 1 1 137 137 GLN N N 15 112.883 0.00 . . . . . . . 314 GLN N . 27999 1 241 . 1 1 138 138 GLY H H 1 8.052 0.00 . . . . . . . 315 GLY H . 27999 1 242 . 1 1 138 138 GLY N N 15 108.245 0.00 . . . . . . . 315 GLY N . 27999 1 243 . 1 1 139 139 MET H H 1 8.678 0.00 . . . . . . . 316 MET H . 27999 1 244 . 1 1 139 139 MET N N 15 120.573 0.00 . . . . . . . 316 MET N . 27999 1 245 . 1 1 141 141 THR H H 1 8.567 0.00 . . . . . . . 318 THR H . 27999 1 246 . 1 1 141 141 THR N N 15 117.333 0.00 . . . . . . . 318 THR N . 27999 1 247 . 1 1 143 143 LYS H H 1 8.054 0.00 . . . . . . . 320 LYS H . 27999 1 248 . 1 1 143 143 LYS N N 15 114.679 0.00 . . . . . . . 320 LYS N . 27999 1 249 . 1 1 144 144 ASN H H 1 7.122 0.00 . . . . . . . 321 ASN H . 27999 1 250 . 1 1 144 144 ASN N N 15 111.997 0.00 . . . . . . . 321 ASN N . 27999 1 251 . 1 1 146 146 SER H H 1 7.570 0.00 . . . . . . . 323 SER H . 27999 1 252 . 1 1 146 146 SER N N 15 112.568 0.00 . . . . . . . 323 SER N . 27999 1 253 . 1 1 147 147 GLN H H 1 8.392 0.00 . . . . . . . 324 GLN H . 27999 1 254 . 1 1 147 147 GLN N N 15 123.429 0.00 . . . . . . . 324 GLN N . 27999 1 255 . 1 1 148 148 ARG H H 1 8.452 0.00 . . . . . . . 325 ARG H . 27999 1 256 . 1 1 148 148 ARG N N 15 121.215 0.00 . . . . . . . 325 ARG N . 27999 1 257 . 1 1 149 149 GLY H H 1 8.578 0.00 . . . . . . . 326 GLY H . 27999 1 258 . 1 1 149 149 GLY N N 15 105.139 0.00 . . . . . . . 326 GLY N . 27999 1 259 . 1 1 150 150 ASN H H 1 9.547 0.00 . . . . . . . 327 ASN H . 27999 1 260 . 1 1 150 150 ASN N N 15 117.794 0.00 . . . . . . . 327 ASN N . 27999 1 261 . 1 1 151 151 LEU H H 1 8.039 0.00 . . . . . . . 328 LEU H . 27999 1 262 . 1 1 151 151 LEU N N 15 120.225 0.00 . . . . . . . 328 LEU N . 27999 1 263 . 1 1 152 152 ILE H H 1 9.668 0.00 . . . . . . . 329 ILE H . 27999 1 264 . 1 1 152 152 ILE N N 15 130.479 0.00 . . . . . . . 329 ILE N . 27999 1 265 . 1 1 153 153 VAL H H 1 9.321 0.00 . . . . . . . 330 VAL H . 27999 1 266 . 1 1 153 153 VAL N N 15 127.764 0.00 . . . . . . . 330 VAL N . 27999 1 267 . 1 1 154 154 LYS H H 1 8.789 0.00 . . . . . . . 331 LYS H . 27999 1 268 . 1 1 154 154 LYS N N 15 126.016 0.00 . . . . . . . 331 LYS N . 27999 1 269 . 1 1 155 155 TYR H H 1 8.419 0.00 . . . . . . . 332 TYR H . 27999 1 270 . 1 1 155 155 TYR N N 15 120.563 0.00 . . . . . . . 332 TYR N . 27999 1 271 . 1 1 156 156 LYS H H 1 8.280 0.00 . . . . . . . 333 LYS H . 27999 1 272 . 1 1 156 156 LYS N N 15 125.902 0.00 . . . . . . . 333 LYS N . 27999 1 273 . 1 1 157 157 VAL H H 1 8.642 0.00 . . . . . . . 334 VAL H . 27999 1 274 . 1 1 157 157 VAL N N 15 127.995 0.00 . . . . . . . 334 VAL N . 27999 1 275 . 1 1 158 158 ASP H H 1 8.499 0.00 . . . . . . . 335 ASP H . 27999 1 276 . 1 1 158 158 ASP N N 15 131.998 0.00 . . . . . . . 335 ASP N . 27999 1 stop_ save_