data_27361 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27361 _Entry.Title ; Stromal Interaction Molecule 1 CC1 R304W mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-01-15 _Entry.Accession_date 2018-01-15 _Entry.Last_release_date 2018-01-16 _Entry.Original_release_date 2018-01-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Marc Fahrner . . . . 27361 2 Michael Stadlbauer . . . . 27361 3 Martin Muik . . . . 27361 4 Petr Rathner . . . . 27361 5 Peter Stathopulos . . . . 27361 6 Mitsuhiko Ikura . . . . 27361 7 Norbert Mueller . . . . 27361 8 Christoph Romanin . . . . 27361 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27361 heteronucl_T1_relaxation 1 27361 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 10 27361 '1H chemical shifts' 16 27361 'T1 relaxation values' 10 27361 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 . . 2018-01-22 . original BMRB . 27361 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27360 'STIM1 CC1 monomer' 27361 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27361 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; A novel mechanism promotes switching of the Stormorken STIM1 R304W mutant into the activated state ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Comm.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Marc Fahrner . . . . 27361 1 2 Michael Stadlbauer . . . . 27361 1 3 Martin Muik . . . . 27361 1 4 Petr Rathner . . . . 27361 1 5 Peter Stathopulos . . . . 27361 1 6 Mitsuhiko Ikura . . . . 27361 1 7 Norbert Mueller . . . . 27361 1 8 Christoph Romanin . . . . 27361 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27361 _Assembly.ID 1 _Assembly.Name 'STIM1 CC1 R304W monomer' _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 CC1 1 $STIM1_CC1_R304W A . yes native no no . . . 27361 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 27360 . . 'solution NMR' . . . 27361 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_STIM1_CC1_R304W _Entity.Sf_category entity _Entity.Sf_framecode STIM1_CC1_R304W _Entity.Entry_ID 27361 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name STIM1_CC1_R304W _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 ; GSPEFNRYSKEHMKKMMKDL EGLHRAEQSLHDLQERLHKA QEEHRTVEVEKVHLEKKLRD EINLAKQEAQRLKELWEGTE NERSRQKYAEEELEQVREAL RKAEKELESHSSWYA ; _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 115 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 1 229 GLY . 27361 1 2 230 SER . 27361 1 3 231 PRO . 27361 1 4 232 GLU . 27361 1 5 233 PHE . 27361 1 6 234 ASN . 27361 1 7 235 ARG . 27361 1 8 236 TYR . 27361 1 9 237 SER . 27361 1 10 238 LYS . 27361 1 11 239 GLU . 27361 1 12 240 HIS . 27361 1 13 241 MET . 27361 1 14 242 LYS . 27361 1 15 243 LYS . 27361 1 16 244 MET . 27361 1 17 245 MET . 27361 1 18 246 LYS . 27361 1 19 247 ASP . 27361 1 20 248 LEU . 27361 1 21 249 GLU . 27361 1 22 250 GLY . 27361 1 23 251 LEU . 27361 1 24 252 HIS . 27361 1 25 253 ARG . 27361 1 26 254 ALA . 27361 1 27 255 GLU . 27361 1 28 256 GLN . 27361 1 29 257 SER . 27361 1 30 258 LEU . 27361 1 31 259 HIS . 27361 1 32 260 ASP . 27361 1 33 261 LEU . 27361 1 34 262 GLN . 27361 1 35 263 GLU . 27361 1 36 264 ARG . 27361 1 37 265 LEU . 27361 1 38 266 HIS . 27361 1 39 267 LYS . 27361 1 40 268 ALA . 27361 1 41 269 GLN . 27361 1 42 270 GLU . 27361 1 43 271 GLU . 27361 1 44 272 HIS . 27361 1 45 273 ARG . 27361 1 46 274 THR . 27361 1 47 275 VAL . 27361 1 48 276 GLU . 27361 1 49 277 VAL . 27361 1 50 278 GLU . 27361 1 51 279 LYS . 27361 1 52 280 VAL . 27361 1 53 281 HIS . 27361 1 54 282 LEU . 27361 1 55 283 GLU . 27361 1 56 284 LYS . 27361 1 57 285 LYS . 27361 1 58 286 LEU . 27361 1 59 287 ARG . 27361 1 60 288 ASP . 27361 1 61 289 GLU . 27361 1 62 290 ILE . 27361 1 63 291 ASN . 27361 1 64 292 LEU . 27361 1 65 293 ALA . 27361 1 66 294 LYS . 27361 1 67 295 GLN . 27361 1 68 296 GLU . 27361 1 69 297 ALA . 27361 1 70 298 GLN . 27361 1 71 299 ARG . 27361 1 72 300 LEU . 27361 1 73 301 LYS . 27361 1 74 302 GLU . 27361 1 75 303 LEU . 27361 1 76 304 TRP . 27361 1 77 305 GLU . 27361 1 78 306 GLY . 27361 1 79 307 THR . 27361 1 80 308 GLU . 27361 1 81 309 ASN . 27361 1 82 310 GLU . 27361 1 83 311 ARG . 27361 1 84 312 SER . 27361 1 85 313 ARG . 27361 1 86 314 GLN . 27361 1 87 315 LYS . 27361 1 88 316 TYR . 27361 1 89 317 ALA . 27361 1 90 318 GLU . 27361 1 91 319 GLU . 27361 1 92 320 GLU . 27361 1 93 321 LEU . 27361 1 94 322 GLU . 27361 1 95 323 GLN . 27361 1 96 324 VAL . 27361 1 97 325 ARG . 27361 1 98 326 GLU . 27361 1 99 327 ALA . 27361 1 100 328 LEU . 27361 1 101 329 ARG . 27361 1 102 330 LYS . 27361 1 103 331 ALA . 27361 1 104 332 GLU . 27361 1 105 333 LYS . 27361 1 106 334 GLU . 27361 1 107 335 LEU . 27361 1 108 336 GLU . 27361 1 109 337 SER . 27361 1 110 338 HIS . 27361 1 111 339 SER . 27361 1 112 340 SER . 27361 1 113 341 TRP . 27361 1 114 342 TYR . 27361 1 115 343 ALA . 27361 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27361 1 . SER 2 2 27361 1 . PRO 3 3 27361 1 . GLU 4 4 27361 1 . PHE 5 5 27361 1 . ASN 6 6 27361 1 . ARG 7 7 27361 1 . TYR 8 8 27361 1 . SER 9 9 27361 1 . LYS 10 10 27361 1 . GLU 11 11 27361 1 . HIS 12 12 27361 1 . MET 13 13 27361 1 . LYS 14 14 27361 1 . LYS 15 15 27361 1 . MET 16 16 27361 1 . MET 17 17 27361 1 . LYS 18 18 27361 1 . ASP 19 19 27361 1 . LEU 20 20 27361 1 . GLU 21 21 27361 1 . GLY 22 22 27361 1 . LEU 23 23 27361 1 . HIS 24 24 27361 1 . ARG 25 25 27361 1 . ALA 26 26 27361 1 . GLU 27 27 27361 1 . GLN 28 28 27361 1 . SER 29 29 27361 1 . LEU 30 30 27361 1 . HIS 31 31 27361 1 . ASP 32 32 27361 1 . LEU 33 33 27361 1 . GLN 34 34 27361 1 . GLU 35 35 27361 1 . ARG 36 36 27361 1 . LEU 37 37 27361 1 . HIS 38 38 27361 1 . LYS 39 39 27361 1 . ALA 40 40 27361 1 . GLN 41 41 27361 1 . GLU 42 42 27361 1 . GLU 43 43 27361 1 . HIS 44 44 27361 1 . ARG 45 45 27361 1 . THR 46 46 27361 1 . VAL 47 47 27361 1 . GLU 48 48 27361 1 . VAL 49 49 27361 1 . GLU 50 50 27361 1 . LYS 51 51 27361 1 . VAL 52 52 27361 1 . HIS 53 53 27361 1 . LEU 54 54 27361 1 . GLU 55 55 27361 1 . LYS 56 56 27361 1 . LYS 57 57 27361 1 . LEU 58 58 27361 1 . ARG 59 59 27361 1 . ASP 60 60 27361 1 . GLU 61 61 27361 1 . ILE 62 62 27361 1 . ASN 63 63 27361 1 . LEU 64 64 27361 1 . ALA 65 65 27361 1 . LYS 66 66 27361 1 . GLN 67 67 27361 1 . GLU 68 68 27361 1 . ALA 69 69 27361 1 . GLN 70 70 27361 1 . ARG 71 71 27361 1 . LEU 72 72 27361 1 . LYS 73 73 27361 1 . GLU 74 74 27361 1 . LEU 75 75 27361 1 . TRP 76 76 27361 1 . GLU 77 77 27361 1 . GLY 78 78 27361 1 . THR 79 79 27361 1 . GLU 80 80 27361 1 . ASN 81 81 27361 1 . GLU 82 82 27361 1 . ARG 83 83 27361 1 . SER 84 84 27361 1 . ARG 85 85 27361 1 . GLN 86 86 27361 1 . LYS 87 87 27361 1 . TYR 88 88 27361 1 . ALA 89 89 27361 1 . GLU 90 90 27361 1 . GLU 91 91 27361 1 . GLU 92 92 27361 1 . LEU 93 93 27361 1 . GLU 94 94 27361 1 . GLN 95 95 27361 1 . VAL 96 96 27361 1 . ARG 97 97 27361 1 . GLU 98 98 27361 1 . ALA 99 99 27361 1 . LEU 100 100 27361 1 . ARG 101 101 27361 1 . LYS 102 102 27361 1 . ALA 103 103 27361 1 . GLU 104 104 27361 1 . LYS 105 105 27361 1 . GLU 106 106 27361 1 . LEU 107 107 27361 1 . GLU 108 108 27361 1 . SER 109 109 27361 1 . HIS 110 110 27361 1 . SER 111 111 27361 1 . SER 112 112 27361 1 . TRP 113 113 27361 1 . TYR 114 114 27361 1 . ALA 115 115 27361 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 27361 _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 $STIM1_CC1_R304W . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27361 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 27361 _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 $STIM1_CC1_R304W . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'pGEX 4T-1' . . . 27361 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27361 _Sample.ID 1 _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 STIM1_CC1_R304W '[U-98% 13C; U-98% 15N]' . . 1 $STIM1_CC1_R304W . . 3 . . mM . . . . 27361 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 27361 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27361 1 4 SDS '[U-99% 2H]' . . . . . . 7 . . mM . . . . 27361 1 5 L-Arginine 'natural abundance' . . . . . . 50 . . mM . . . . 27361 1 6 'L-Glutamic acid' 'natural abundance' . . . . . . 50 . . mM . . . . 27361 1 7 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 27361 1 8 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 27361 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 27361 _Sample_condition_list.ID 1 _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' 0.685 . M 27361 1 pH 8.0 . pH 27361 1 pressure 1 . atm 27361 1 temperature 298 . K 27361 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27361 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.2, 3.5' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27361 1 'Keller and Wuthrich' . . 27361 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27361 1 collection 27361 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27361 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details ; 700 MHz Bruker Avance III spectrometer equipped with TCI cryogenically cooled probe ; _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 27361 _NMR_spectrometer_list.ID 1 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 III' . 700 ; 700 MHz Bruker Avance III spectrometer equipped with TCI cryogenically cooled probe ; . . 27361 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 27361 _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 . . . . . . . . . . . . . . . . 27361 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27361 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27361 1 4 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27361 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27361 1 6 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27361 1 7 '3D (H)C(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27361 1 8 '3D TOCSY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27361 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 27361 _Chem_shift_reference.ID 1 _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 . . . . . 27361 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27361 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27361 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 27361 _Assigned_chem_shift_list.ID 1 _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' . . . 27361 1 2 '3D HNCACB' . . . 27361 1 3 '3D CBCA(CO)NH' . . . 27361 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 22 22 GLY H H 1 8.474 0.02 . 1 . . . . . 250 GLY H . 27361 1 2 . 1 1 22 22 GLY N N 15 106.824 0.3 . 1 . . . . . 250 GLY N . 27361 1 3 . 1 1 23 23 LEU H H 1 7.646 0.02 . 1 . . . . . 251 LEU H . 27361 1 4 . 1 1 23 23 LEU HA H 1 4.175 0.02 . 1 . . . . . 251 LEU HA . 27361 1 5 . 1 1 23 23 LEU N N 15 120.114 0.3 . 1 . . . . . 251 LEU N . 27361 1 6 . 1 1 24 24 HIS H H 1 8.088 0.02 . 1 . . . . . 252 HIS H . 27361 1 7 . 1 1 24 24 HIS N N 15 113.939 0.3 . 1 . . . . . 252 HIS N . 27361 1 8 . 1 1 77 77 GLU H H 1 7.940 0.02 . 1 . . . . . 305 GLU H . 27361 1 9 . 1 1 77 77 GLU N N 15 119.900 0.3 . 1 . . . . . 305 GLU N . 27361 1 10 . 1 1 78 78 GLY H H 1 7.780 0.02 . 1 . . . . . 306 GLY H . 27361 1 11 . 1 1 78 78 GLY N N 15 106.593 0.3 . 1 . . . . . 306 GLY N . 27361 1 12 . 1 1 79 79 THR H H 1 7.706 0.02 . 1 . . . . . 307 THR H . 27361 1 13 . 1 1 79 79 THR HA H 1 4.318 0.02 . 1 . . . . . 307 THR HA . 27361 1 14 . 1 1 79 79 THR N N 15 112.619 0.3 . 1 . . . . . 307 THR N . 27361 1 15 . 1 1 80 80 GLU H H 1 8.324 0.02 . 1 . . . . . 308 GLU H . 27361 1 16 . 1 1 80 80 GLU HA H 1 4.195 0.02 . 1 . . . . . 308 GLU HA . 27361 1 17 . 1 1 80 80 GLU N N 15 120.950 0.3 . 1 . . . . . 308 GLU N . 27361 1 18 . 1 1 81 81 ASN H H 1 8.256 0.02 . 1 . . . . . 309 ASN H . 27361 1 19 . 1 1 81 81 ASN HA H 1 4.662 0.02 . 1 . . . . . 309 ASN HA . 27361 1 20 . 1 1 81 81 ASN N N 15 118.460 0.3 . 1 . . . . . 309 ASN N . 27361 1 21 . 1 1 82 82 GLU H H 1 8.193 0.02 . 1 . . . . . 310 GLU H . 27361 1 22 . 1 1 82 82 GLU HA H 1 4.318 0.02 . 1 . . . . . 310 GLU HA . 27361 1 23 . 1 1 82 82 GLU N N 15 121.216 0.3 . 1 . . . . . 310 GLU N . 27361 1 24 . 1 1 115 115 ALA H H 1 7.461 0.02 . 1 . . . . . 343 ALA H . 27361 1 25 . 1 1 115 115 ALA HA H 1 4.003 0.02 . 1 . . . . . 343 ALA HA . 27361 1 26 . 1 1 115 115 ALA N N 15 129.982 0.3 . 1 . . . . . 343 ALA N . 27361 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 27361 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 700 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 1 '2D 1H-15N HSQC' . . . 27361 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 22 22 GLY N N 15 745.2 178 . . 250 GLY N 27361 1 2 . 1 1 23 23 LEU N N 15 871 89.5 . . 251 LEU N 27361 1 3 . 1 1 24 24 HIS N N 15 663.6 119 . . 252 HIS N 27361 1 4 . 1 1 77 77 GLU N N 15 1117 77.2 . . 305 GLU N 27361 1 5 . 1 1 78 78 GLY N N 15 916.2 155 . . 306 GLY N 27361 1 6 . 1 1 79 79 THR N N 15 714.1 105 . . 307 THR N 27361 1 7 . 1 1 80 80 GLU N N 15 907 123 . . 308 GLU N 27361 1 8 . 1 1 81 81 ASN N N 15 1374 173 . . 309 ASN N 27361 1 9 . 1 1 82 82 GLU N N 15 651.6 63.7 . . 310 GLU N 27361 1 10 . 1 1 115 115 ALA N N 15 749.4 38.5 . . 343 ALA N 27361 1 stop_ save_