data_52375 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52375 _Entry.Title ; Casein Kinase 1 delta 2 tail ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-03-27 _Entry.Accession_date 2024-03-27 _Entry.Last_release_date 2024-03-27 _Entry.Original_release_date 2024-03-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Rachel Harold . L. . . 52375 2 Hsiau-Wei Lee . . . . 52375 3 Carrie Partch . L. . . 52375 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52375 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 52375 '15N chemical shifts' 6 52375 '1H chemical shifts' 5 52375 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 . . 2024-08-28 . original BMRB . 52375 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52349 'chemical shift assignment for CK1d1 tail' 52375 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52375 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39131317 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Isoform-specific C-terminal phosphorylation drives autoinhibition of Casein Kinase 1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev bioRxiv _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 2024 _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 Rachel Harold . L. . . 52375 1 2 Nikhil Tulsian . K. . . 52375 1 3 Rajesh Narasimamurthy . . . . 52375 1 4 Noelle Yaitanes . . . . 52375 1 5 Maria 'Ayala Hernandez' . G. . . 52375 1 6 Hsiau-Wei Lee . . . . 52375 1 7 Priya Crosby . . . . 52375 1 8 Sarvind Tripathi . M. . . 52375 1 9 David Virshup . M. . . 52375 1 10 Carrie Partch . L. . . 52375 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52375 _Assembly.ID 1 _Assembly.Name 'CK1d2 tail' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'CK1d tail' 1 $entity_1 . . yes native no no . . . 52375 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52375 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMDPEFWFGASRAADDAER ERRDREERLRHSRNPATRGL PSTASGRLRGTQEVAPPTPL TPTSHTANTSPRPVSGMERE RKVSMRLHRGAPVNISSSDL TGRQDTSRMSTSQNSIPFEH HGK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 287 _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 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 287 GLY . 52375 1 2 288 ALA . 52375 1 3 289 MET . 52375 1 4 290 ASP . 52375 1 5 291 PRO . 52375 1 6 292 GLU . 52375 1 7 293 PHE . 52375 1 8 294 TRP . 52375 1 9 295 PHE . 52375 1 10 296 GLY . 52375 1 11 297 ALA . 52375 1 12 298 SER . 52375 1 13 299 ARG . 52375 1 14 300 ALA . 52375 1 15 301 ALA . 52375 1 16 302 ASP . 52375 1 17 303 ASP . 52375 1 18 304 ALA . 52375 1 19 305 GLU . 52375 1 20 306 ARG . 52375 1 21 307 GLU . 52375 1 22 308 ARG . 52375 1 23 309 ARG . 52375 1 24 310 ASP . 52375 1 25 311 ARG . 52375 1 26 312 GLU . 52375 1 27 313 GLU . 52375 1 28 314 ARG . 52375 1 29 315 LEU . 52375 1 30 316 ARG . 52375 1 31 317 HIS . 52375 1 32 318 SER . 52375 1 33 319 ARG . 52375 1 34 320 ASN . 52375 1 35 321 PRO . 52375 1 36 322 ALA . 52375 1 37 323 THR . 52375 1 38 324 ARG . 52375 1 39 325 GLY . 52375 1 40 326 LEU . 52375 1 41 327 PRO . 52375 1 42 328 SER . 52375 1 43 329 THR . 52375 1 44 330 ALA . 52375 1 45 331 SER . 52375 1 46 332 GLY . 52375 1 47 333 ARG . 52375 1 48 334 LEU . 52375 1 49 335 ARG . 52375 1 50 336 GLY . 52375 1 51 337 THR . 52375 1 52 338 GLN . 52375 1 53 339 GLU . 52375 1 54 340 VAL . 52375 1 55 341 ALA . 52375 1 56 342 PRO . 52375 1 57 343 PRO . 52375 1 58 344 THR . 52375 1 59 345 PRO . 52375 1 60 346 LEU . 52375 1 61 347 THR . 52375 1 62 348 PRO . 52375 1 63 349 THR . 52375 1 64 350 SER . 52375 1 65 351 HIS . 52375 1 66 352 THR . 52375 1 67 353 ALA . 52375 1 68 354 ASN . 52375 1 69 355 THR . 52375 1 70 356 SER . 52375 1 71 357 PRO . 52375 1 72 358 ARG . 52375 1 73 359 PRO . 52375 1 74 360 VAL . 52375 1 75 361 SER . 52375 1 76 362 GLY . 52375 1 77 363 MET . 52375 1 78 364 GLU . 52375 1 79 365 ARG . 52375 1 80 366 GLU . 52375 1 81 367 ARG . 52375 1 82 368 LYS . 52375 1 83 369 VAL . 52375 1 84 370 SER . 52375 1 85 371 MET . 52375 1 86 372 ARG . 52375 1 87 373 LEU . 52375 1 88 374 HIS . 52375 1 89 375 ARG . 52375 1 90 376 GLY . 52375 1 91 377 ALA . 52375 1 92 378 PRO . 52375 1 93 379 VAL . 52375 1 94 380 ASN . 52375 1 95 381 ILE . 52375 1 96 382 SER . 52375 1 97 383 SER . 52375 1 98 384 SER . 52375 1 99 385 ASP . 52375 1 100 386 LEU . 52375 1 101 387 THR . 52375 1 102 388 GLY . 52375 1 103 389 ARG . 52375 1 104 390 GLN . 52375 1 105 391 ASP . 52375 1 106 392 THR . 52375 1 107 393 SER . 52375 1 108 394 ARG . 52375 1 109 395 MET . 52375 1 110 396 SER . 52375 1 111 397 THR . 52375 1 112 398 SER . 52375 1 113 399 GLN . 52375 1 114 400 ASN . 52375 1 115 401 SER . 52375 1 116 402 ILE . 52375 1 117 403 PRO . 52375 1 118 404 PHE . 52375 1 119 405 GLU . 52375 1 120 406 HIS . 52375 1 121 407 HIS . 52375 1 122 408 GLY . 52375 1 123 409 LYS . 52375 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 52375 1 . ALA 2 2 52375 1 . MET 3 3 52375 1 . ASP 4 4 52375 1 . PRO 5 5 52375 1 . GLU 6 6 52375 1 . PHE 7 7 52375 1 . TRP 8 8 52375 1 . PHE 9 9 52375 1 . GLY 10 10 52375 1 . ALA 11 11 52375 1 . SER 12 12 52375 1 . ARG 13 13 52375 1 . ALA 14 14 52375 1 . ALA 15 15 52375 1 . ASP 16 16 52375 1 . ASP 17 17 52375 1 . ALA 18 18 52375 1 . GLU 19 19 52375 1 . ARG 20 20 52375 1 . GLU 21 21 52375 1 . ARG 22 22 52375 1 . ARG 23 23 52375 1 . ASP 24 24 52375 1 . ARG 25 25 52375 1 . GLU 26 26 52375 1 . GLU 27 27 52375 1 . ARG 28 28 52375 1 . LEU 29 29 52375 1 . ARG 30 30 52375 1 . HIS 31 31 52375 1 . SER 32 32 52375 1 . ARG 33 33 52375 1 . ASN 34 34 52375 1 . PRO 35 35 52375 1 . ALA 36 36 52375 1 . THR 37 37 52375 1 . ARG 38 38 52375 1 . GLY 39 39 52375 1 . LEU 40 40 52375 1 . PRO 41 41 52375 1 . SER 42 42 52375 1 . THR 43 43 52375 1 . ALA 44 44 52375 1 . SER 45 45 52375 1 . GLY 46 46 52375 1 . ARG 47 47 52375 1 . LEU 48 48 52375 1 . ARG 49 49 52375 1 . GLY 50 50 52375 1 . THR 51 51 52375 1 . GLN 52 52 52375 1 . GLU 53 53 52375 1 . VAL 54 54 52375 1 . ALA 55 55 52375 1 . PRO 56 56 52375 1 . PRO 57 57 52375 1 . THR 58 58 52375 1 . PRO 59 59 52375 1 . LEU 60 60 52375 1 . THR 61 61 52375 1 . PRO 62 62 52375 1 . THR 63 63 52375 1 . SER 64 64 52375 1 . HIS 65 65 52375 1 . THR 66 66 52375 1 . ALA 67 67 52375 1 . ASN 68 68 52375 1 . THR 69 69 52375 1 . SER 70 70 52375 1 . PRO 71 71 52375 1 . ARG 72 72 52375 1 . PRO 73 73 52375 1 . VAL 74 74 52375 1 . SER 75 75 52375 1 . GLY 76 76 52375 1 . MET 77 77 52375 1 . GLU 78 78 52375 1 . ARG 79 79 52375 1 . GLU 80 80 52375 1 . ARG 81 81 52375 1 . LYS 82 82 52375 1 . VAL 83 83 52375 1 . SER 84 84 52375 1 . MET 85 85 52375 1 . ARG 86 86 52375 1 . LEU 87 87 52375 1 . HIS 88 88 52375 1 . ARG 89 89 52375 1 . GLY 90 90 52375 1 . ALA 91 91 52375 1 . PRO 92 92 52375 1 . VAL 93 93 52375 1 . ASN 94 94 52375 1 . ILE 95 95 52375 1 . SER 96 96 52375 1 . SER 97 97 52375 1 . SER 98 98 52375 1 . ASP 99 99 52375 1 . LEU 100 100 52375 1 . THR 101 101 52375 1 . GLY 102 102 52375 1 . ARG 103 103 52375 1 . GLN 104 104 52375 1 . ASP 105 105 52375 1 . THR 106 106 52375 1 . SER 107 107 52375 1 . ARG 108 108 52375 1 . MET 109 109 52375 1 . SER 110 110 52375 1 . THR 111 111 52375 1 . SER 112 112 52375 1 . GLN 113 113 52375 1 . ASN 114 114 52375 1 . SER 115 115 52375 1 . ILE 116 116 52375 1 . PRO 117 117 52375 1 . PHE 118 118 52375 1 . GLU 119 119 52375 1 . HIS 120 120 52375 1 . HIS 121 121 52375 1 . GLY 122 122 52375 1 . LYS 123 123 52375 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52375 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52375 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52375 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'rosetta de3' . . plasmid . . pet22b . . . 52375 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52375 _Sample.ID 1 _Sample.Name 'CK1d2 tail' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'CK1d2 tail' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 52375 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 52375 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 52375 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52375 1 5 beta-mercaptoethanol 'natural abundance' . . . . . . 5 . . mM . . . . 52375 1 6 mops 'natural abundance' . . . . . . 25 . . mM . . . . 52375 1 7 tween 'natural abundance' . . . . . . 0.05 . . % . . . . 52375 1 8 'Magnesium chloride' 'natural abundance' . . . . . . 11 . . mM . . . . 52375 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 52375 _Sample_condition_list.ID 1 _Sample_condition_list.Name Standard _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' 100 . mM 52375 1 pH 7.0 . pH 52375 1 pressure 1 . atm 52375 1 temperature 298.2 . K 52375 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52375 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52375 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52375 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52375 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52375 _Software.ID 3 _Software.Type . _Software.Name POKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52375 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52375 _Software.ID 4 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52375 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52375 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52375 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52375 1 2 '2D 13C-15N CON' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52375 1 3 '3D CBCACONH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52375 1 4 '3D C(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52375 1 5 '3D HACANCACON' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52375 1 6 '3D HACANCANCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52375 1 7 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52375 1 8 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52375 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52375 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'CK1d2 tail' _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 . . . . . 52375 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52375 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52375 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52375 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'CK1d2 tail shift' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52375 1 2 '2D 13C-15N CON' . . . 52375 1 3 '3D CBCACONH' . . . 52375 1 4 '3D C(CO)NH' . . . 52375 1 5 '3D HACANCACON' . . . 52375 1 6 '3D HACANCANCO' . . . 52375 1 7 '3D HNCACB' . . . 52375 1 8 '3D HNCO' . . . 52375 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52375 1 3 $software_3 . . 52375 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 114 114 ASN C C 13 172.319 0.006 . 1 . . . . . 400 ASN C . 52375 1 2 . 1 . 1 115 115 SER H H 1 8.192 0.005 . 1 . . . . . 401 SER H . 52375 1 3 . 1 . 1 115 115 SER C C 13 171.279 0.008 . 1 . . . . . 401 SER C . 52375 1 4 . 1 . 1 115 115 SER N N 15 116.076 0.031 . 1 . . . . . 401 SER N . 52375 1 5 . 1 . 1 116 116 ILE H H 1 8.129 0.003 . 1 . . . . . 402 ILE H . 52375 1 6 . 1 . 1 116 116 ILE C C 13 171.942 0.012 . 1 . . . . . 402 ILE C . 52375 1 7 . 1 . 1 116 116 ILE N N 15 123.980 0.037 . 1 . . . . . 402 ILE N . 52375 1 8 . 1 . 1 117 117 PRO C C 13 173.827 0.008 . 1 . . . . . 403 PRO C . 52375 1 9 . 1 . 1 117 117 PRO N N 15 139.709 0.012 . 1 . . . . . 403 PRO N . 52375 1 10 . 1 . 1 118 118 PHE H H 1 8.177 0.004 . 1 . . . . . 404 PHE H . 52375 1 11 . 1 . 1 118 118 PHE C C 13 172.914 0.034 . 1 . . . . . 404 PHE C . 52375 1 12 . 1 . 1 118 118 PHE N N 15 120.453 0.108 . 1 . . . . . 404 PHE N . 52375 1 13 . 1 . 1 119 119 GLU H H 1 8.241 0.000 . 1 . . . . . 405 GLU H . 52375 1 14 . 1 . 1 119 119 GLU N N 15 122.419 0.071 . 1 . . . . . 405 GLU N . 52375 1 15 . 1 . 1 122 122 GLY C C 13 170.365 0.037 . 1 . . . . . 408 GLY C . 52375 1 16 . 1 . 1 123 123 LYS H H 1 7.910 0.000 . 1 . . . . . 409 LYS H . 52375 1 17 . 1 . 1 123 123 LYS N N 15 126.097 0.025 . 1 . . . . . 409 LYS N . 52375 1 stop_ save_