data_51613 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51613 _Entry.Title ; p53 C-terminal ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-09-02 _Entry.Accession_date 2022-09-02 _Entry.Last_release_date 2022-09-06 _Entry.Original_release_date 2022-09-06 _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 'Portion of the p53 protein containing the nuclear localization signal, tetramerization domain and C-terminal activation domain.' _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 Alexander Krois . S. . . 51613 2 Sangho Park . . . . 51613 3 Maria Martinez-Yamout . A. . 0000-0003-4376-437X 51613 4 'H. Jane' Dyson . . . 0000-0001-6855-3398 51613 5 Peter Wright . E. . 0000-0002-1368-0223 51613 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51613 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 98 51613 '15N chemical shifts' 41 51613 '1H chemical shifts' 41 51613 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 . . 2024-08-27 . original BMRB . 51613 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51613 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36380579 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Mapping Interactions of the Intrinsically Disordered C-Terminal Regions of Tetrameric p53 by Segmental Isotope Labeling and NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 61 _Citation.Journal_issue 23 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 2709 _Citation.Page_last 2719 _Citation.Year 2022 _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 Alexander Krois . S. . . 51613 1 2 Sangho Park . . . . 51613 1 3 Maria Martinez-Yamout . A. . . 51613 1 4 'H. Jane' Dyson . . . . 51613 1 5 Peter Wright . E. . . 51613 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'tumor suppressor; intrinsic disorder; DNA binding; DNA binding specificity' 51613 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51613 _Assembly.ID 1 _Assembly.Name 'C-terminal region of p53' _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 yes _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 '90-residue isotopically labeled portion of p53 protein' _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 'p53 Cterm' 1 $entity_1 . . yes native no no . . . 51613 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'TUMOR SUPPRESSION' 51613 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51613 _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 ; TKRALPNNTSSSPQPKKKPL DGEYFTLQIRGRERFEMFRE LNEALELKDAQAGKEPGGSR AHSSHLKSKKGQSTSRHKKL MFKTEGPDSD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'residues 304-393' _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 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'C-terminal portion of p53' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniProt P04637 . P53_HUMAN . . . . . . . . . . . . . . 51613 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Cellular tumor antigen' 51613 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 1 304 THR . 51613 1 2 305 LYS . 51613 1 3 306 ARG . 51613 1 4 307 ALA . 51613 1 5 308 LEU . 51613 1 6 309 PRO . 51613 1 7 310 ASN . 51613 1 8 311 ASN . 51613 1 9 312 THR . 51613 1 10 313 SER . 51613 1 11 314 SER . 51613 1 12 315 SER . 51613 1 13 316 PRO . 51613 1 14 317 GLN . 51613 1 15 318 PRO . 51613 1 16 319 LYS . 51613 1 17 320 LYS . 51613 1 18 321 LYS . 51613 1 19 322 PRO . 51613 1 20 323 LEU . 51613 1 21 324 ASP . 51613 1 22 325 GLY . 51613 1 23 326 GLU . 51613 1 24 327 TYR . 51613 1 25 328 PHE . 51613 1 26 329 THR . 51613 1 27 330 LEU . 51613 1 28 331 GLN . 51613 1 29 332 ILE . 51613 1 30 333 ARG . 51613 1 31 334 GLY . 51613 1 32 335 ARG . 51613 1 33 336 GLU . 51613 1 34 337 ARG . 51613 1 35 338 PHE . 51613 1 36 339 GLU . 51613 1 37 340 MET . 51613 1 38 341 PHE . 51613 1 39 342 ARG . 51613 1 40 343 GLU . 51613 1 41 344 LEU . 51613 1 42 345 ASN . 51613 1 43 346 GLU . 51613 1 44 347 ALA . 51613 1 45 348 LEU . 51613 1 46 349 GLU . 51613 1 47 350 LEU . 51613 1 48 351 LYS . 51613 1 49 352 ASP . 51613 1 50 353 ALA . 51613 1 51 354 GLN . 51613 1 52 355 ALA . 51613 1 53 356 GLY . 51613 1 54 357 LYS . 51613 1 55 358 GLU . 51613 1 56 359 PRO . 51613 1 57 360 GLY . 51613 1 58 361 GLY . 51613 1 59 362 SER . 51613 1 60 363 ARG . 51613 1 61 364 ALA . 51613 1 62 365 HIS . 51613 1 63 366 SER . 51613 1 64 367 SER . 51613 1 65 368 HIS . 51613 1 66 369 LEU . 51613 1 67 370 LYS . 51613 1 68 371 SER . 51613 1 69 372 LYS . 51613 1 70 373 LYS . 51613 1 71 374 GLY . 51613 1 72 375 GLN . 51613 1 73 376 SER . 51613 1 74 377 THR . 51613 1 75 378 SER . 51613 1 76 379 ARG . 51613 1 77 380 HIS . 51613 1 78 381 LYS . 51613 1 79 382 LYS . 51613 1 80 383 LEU . 51613 1 81 384 MET . 51613 1 82 385 PHE . 51613 1 83 386 LYS . 51613 1 84 387 THR . 51613 1 85 388 GLU . 51613 1 86 389 GLY . 51613 1 87 390 PRO . 51613 1 88 391 ASP . 51613 1 89 392 SER . 51613 1 90 393 ASP . 51613 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . THR 1 1 51613 1 . LYS 2 2 51613 1 . ARG 3 3 51613 1 . ALA 4 4 51613 1 . LEU 5 5 51613 1 . PRO 6 6 51613 1 . ASN 7 7 51613 1 . ASN 8 8 51613 1 . THR 9 9 51613 1 . SER 10 10 51613 1 . SER 11 11 51613 1 . SER 12 12 51613 1 . PRO 13 13 51613 1 . GLN 14 14 51613 1 . PRO 15 15 51613 1 . LYS 16 16 51613 1 . LYS 17 17 51613 1 . LYS 18 18 51613 1 . PRO 19 19 51613 1 . LEU 20 20 51613 1 . ASP 21 21 51613 1 . GLY 22 22 51613 1 . GLU 23 23 51613 1 . TYR 24 24 51613 1 . PHE 25 25 51613 1 . THR 26 26 51613 1 . LEU 27 27 51613 1 . GLN 28 28 51613 1 . ILE 29 29 51613 1 . ARG 30 30 51613 1 . GLY 31 31 51613 1 . ARG 32 32 51613 1 . GLU 33 33 51613 1 . ARG 34 34 51613 1 . PHE 35 35 51613 1 . GLU 36 36 51613 1 . MET 37 37 51613 1 . PHE 38 38 51613 1 . ARG 39 39 51613 1 . GLU 40 40 51613 1 . LEU 41 41 51613 1 . ASN 42 42 51613 1 . GLU 43 43 51613 1 . ALA 44 44 51613 1 . LEU 45 45 51613 1 . GLU 46 46 51613 1 . LEU 47 47 51613 1 . LYS 48 48 51613 1 . ASP 49 49 51613 1 . ALA 50 50 51613 1 . GLN 51 51 51613 1 . ALA 52 52 51613 1 . GLY 53 53 51613 1 . LYS 54 54 51613 1 . GLU 55 55 51613 1 . PRO 56 56 51613 1 . GLY 57 57 51613 1 . GLY 58 58 51613 1 . SER 59 59 51613 1 . ARG 60 60 51613 1 . ALA 61 61 51613 1 . HIS 62 62 51613 1 . SER 63 63 51613 1 . SER 64 64 51613 1 . HIS 65 65 51613 1 . LEU 66 66 51613 1 . LYS 67 67 51613 1 . SER 68 68 51613 1 . LYS 69 69 51613 1 . LYS 70 70 51613 1 . GLY 71 71 51613 1 . GLN 72 72 51613 1 . SER 73 73 51613 1 . THR 74 74 51613 1 . SER 75 75 51613 1 . ARG 76 76 51613 1 . HIS 77 77 51613 1 . LYS 78 78 51613 1 . LYS 79 79 51613 1 . LEU 80 80 51613 1 . MET 81 81 51613 1 . PHE 82 82 51613 1 . LYS 83 83 51613 1 . THR 84 84 51613 1 . GLU 85 85 51613 1 . GLY 86 86 51613 1 . PRO 87 87 51613 1 . ASP 88 88 51613 1 . SER 89 89 51613 1 . ASP 90 90 51613 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 51613 _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 . . . . . . . . . . . . . 51613 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 51613 _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 BL21(DE3) . . plasmid . . pET23 . . . 51613 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51613 _Sample.ID 1 _Sample.Name 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'C-terminal region of p53' '[U-99% 15N]' . . 1 $entity_1 . . 90 30 150 uM . . . . 51613 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 51613 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 51613 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 51613 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51613 _Sample.ID 2 _Sample.Name 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '100% 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 'C-terminal region of p53' '[U-99% 15N]' . . 1 $entity_1 . . 90 30 150 uM . . . . 51613 2 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 51613 2 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 51613 2 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 51613 2 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 51613 _Sample_condition_list.ID 1 _Sample_condition_list.Name 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' 150 . mM 51613 1 pH 7.0 . pH 51613 1 pressure 1 . atm 51613 1 temperature 298 . K 51613 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51613 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details 'analyzed in NMRBox' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51613 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51613 _Software.ID 2 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details 'analyzed in NMRBox' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51613 2 'data analysis' . 51613 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51613 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 900 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51613 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51613 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 51613 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name 500 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 51613 _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 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51613 1 2 '2D 1H-15N TROSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51613 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51613 1 4 '3D HN(CO)CACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51613 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 51613 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 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 carbon' . . . . ppm 0 internal direct 1 . . . . . 51613 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 51613 1 N 15 'ammonium chloride' nitrogen . . . . ppm 0 internal direct 1 . . . . . 51613 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 51613 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name BMRB.txt _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _Assigned_chem_shift_list.Chem_shift_15N_err 0.01 _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' . . . 51613 1 2 '2D 1H-15N TROSY' . . . 51613 1 3 '3D HNCACB' . . . 51613 1 4 '3D HN(CO)CACB' . . . 51613 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 2 $software_2 . . 51613 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 THR CA C 13 61.899 . . . . . . . . 304 T CA . 51613 1 2 . 1 . 1 1 1 THR CB C 13 69.583 . . . . . . . . 304 T CB . 51613 1 3 . 1 . 1 2 2 LYS H H 1 8.256 . . . . . . . . 305 K HN . 51613 1 4 . 1 . 1 2 2 LYS CA C 13 56.026 . . . . . . . . 305 K CA . 51613 1 5 . 1 . 1 2 2 LYS CB C 13 32.654 . . . . . . . . 305 K CB . 51613 1 6 . 1 . 1 2 2 LYS N N 15 124.874 . . . . . . . . 305 K N . 51613 1 7 . 1 . 1 3 3 ARG CA C 13 55.566 . . . . . . . . 306 R CA . 51613 1 8 . 1 . 1 3 3 ARG CB C 13 30.207 . . . . . . . . 306 R CB . 51613 1 9 . 1 . 1 4 4 ALA H H 1 8.229 . . . . . . . . 307 A HN . 51613 1 10 . 1 . 1 4 4 ALA CA C 13 51.765 . . . . . . . . 307 A CA . 51613 1 11 . 1 . 1 4 4 ALA CB C 13 18.644 . . . . . . . . 307 A CB . 51613 1 12 . 1 . 1 4 4 ALA N N 15 126.451 . . . . . . . . 307 A N . 51613 1 13 . 1 . 1 5 5 LEU H H 1 8.152 . . . . . . . . 308 L HN . 51613 1 14 . 1 . 1 5 5 LEU CA C 13 52.670 . . . . . . . . 308 L CA . 51613 1 15 . 1 . 1 5 5 LEU CB C 13 40.749 . . . . . . . . 308 L CB . 51613 1 16 . 1 . 1 5 5 LEU N N 15 123.670 . . . . . . . . 308 L N . 51613 1 17 . 1 . 1 6 6 PRO CA C 13 62.899 . . . . . . . . 309 P CA . 51613 1 18 . 1 . 1 6 6 PRO CB C 13 31.227 . . . . . . . . 309 P CB . 51613 1 19 . 1 . 1 7 7 ASN H H 1 8.371 . . . . . . . . 310 N HN . 51613 1 20 . 1 . 1 7 7 ASN CA C 13 52.895 . . . . . . . . 310 N CA . 51613 1 21 . 1 . 1 7 7 ASN CB C 13 38.481 . . . . . . . . 310 N CB . 51613 1 22 . 1 . 1 7 7 ASN N N 15 118.993 . . . . . . . . 310 N N . 51613 1 23 . 1 . 1 8 8 ASN CA C 13 53.109 . . . . . . . . 311 N CA . 51613 1 24 . 1 . 1 8 8 ASN CB C 13 38.104 . . . . . . . . 311 N CB . 51613 1 25 . 1 . 1 9 9 THR H H 1 8.072 . . . . . . . . 312 T HN . 51613 1 26 . 1 . 1 9 9 THR CA C 13 61.876 . . . . . . . . 312 T CA . 51613 1 27 . 1 . 1 9 9 THR CB C 13 69.379 . . . . . . . . 312 T CB . 51613 1 28 . 1 . 1 9 9 THR N N 15 114.575 . . . . . . . . 312 T N . 51613 1 29 . 1 . 1 13 13 PRO CA C 13 62.839 . . . . . . . . 316 P CA . 51613 1 30 . 1 . 1 13 13 PRO CB C 13 31.378 . . . . . . . . 316 P CB . 51613 1 31 . 1 . 1 14 14 GLN H H 1 8.329 . . . . . . . . 317 Q HN . 51613 1 32 . 1 . 1 14 14 GLN CA C 13 53.182 . . . . . . . . 317 Q CA . 51613 1 33 . 1 . 1 14 14 GLN CB C 13 28.328 . . . . . . . . 317 Q CB . 51613 1 34 . 1 . 1 14 14 GLN N N 15 122.191 . . . . . . . . 317 Q N . 51613 1 35 . 1 . 1 15 15 PRO CA C 13 62.704 . . . . . . . . 318 P CA . 51613 1 36 . 1 . 1 15 15 PRO CB C 13 31.459 . . . . . . . . 318 P CB . 51613 1 37 . 1 . 1 16 16 LYS H H 1 8.285 . . . . . . . . 319 K HN . 51613 1 38 . 1 . 1 16 16 LYS CA C 13 55.871 . . . . . . . . 319 K CA . 51613 1 39 . 1 . 1 16 16 LYS CB C 13 32.354 . . . . . . . . 319 K CB . 51613 1 40 . 1 . 1 16 16 LYS N N 15 122.311 . . . . . . . . 319 K N . 51613 1 41 . 1 . 1 17 17 LYS H H 1 8.194 . . . . . . . . 320 K HN . 51613 1 42 . 1 . 1 17 17 LYS CA C 13 55.732 . . . . . . . . 320 K CA . 51613 1 43 . 1 . 1 17 17 LYS CB C 13 32.397 . . . . . . . . 320 K CB . 51613 1 44 . 1 . 1 17 17 LYS N N 15 123.421 . . . . . . . . 320 K N . 51613 1 45 . 1 . 1 18 18 LYS H H 1 8.296 . . . . . . . . 321 K HN . 51613 1 46 . 1 . 1 18 18 LYS CA C 13 54.011 . . . . . . . . 321 K CA . 51613 1 47 . 1 . 1 18 18 LYS CB C 13 31.755 . . . . . . . . 321 K CB . 51613 1 48 . 1 . 1 18 18 LYS N N 15 125.208 . . . . . . . . 321 K N . 51613 1 49 . 1 . 1 19 19 PRO CA C 13 62.657 . . . . . . . . 322 P CA . 51613 1 50 . 1 . 1 19 19 PRO CB C 13 31.223 . . . . . . . . 322 P CB . 51613 1 51 . 1 . 1 20 20 LEU H H 1 8.237 . . . . . . . . 323 L HN . 51613 1 52 . 1 . 1 20 20 LEU CA C 13 54.975 . . . . . . . . 323 L CA . 51613 1 53 . 1 . 1 20 20 LEU CB C 13 41.308 . . . . . . . . 323 L CB . 51613 1 54 . 1 . 1 20 20 LEU N N 15 122.390 . . . . . . . . 323 L N . 51613 1 55 . 1 . 1 21 21 ASP H H 1 8.166 . . . . . . . . 324 D HN . 51613 1 56 . 1 . 1 21 21 ASP CA C 13 54.121 . . . . . . . . 324 D CA . 51613 1 57 . 1 . 1 21 21 ASP CB C 13 40.970 . . . . . . . . 324 D CB . 51613 1 58 . 1 . 1 21 21 ASP N N 15 121.440 . . . . . . . . 324 D N . 51613 1 59 . 1 . 1 22 22 GLY H H 1 8.082 . . . . . . . . 325 G HN . 51613 1 60 . 1 . 1 22 22 GLY CA C 13 44.679 . . . . . . . . 325 G CA . 51613 1 61 . 1 . 1 22 22 GLY N N 15 109.155 . . . . . . . . 325 G N . 51613 1 62 . 1 . 1 23 23 GLU H H 1 7.915 . . . . . . . . 326 E HN . 51613 1 63 . 1 . 1 23 23 GLU CA C 13 55.763 . . . . . . . . 326 E CA . 51613 1 64 . 1 . 1 23 23 GLU CB C 13 30.324 . . . . . . . . 326 E CB . 51613 1 65 . 1 . 1 23 23 GLU N N 15 120.878 . . . . . . . . 326 E N . 51613 1 66 . 1 . 1 52 52 ALA H H 1 7.745 . . . . . . . . 355 A HN . 51613 1 67 . 1 . 1 52 52 ALA CA C 13 52.940 . . . . . . . . 355 A CA . 51613 1 68 . 1 . 1 52 52 ALA CB C 13 18.293 . . . . . . . . 355 A CB . 51613 1 69 . 1 . 1 52 52 ALA N N 15 122.885 . . . . . . . . 355 A N . 51613 1 70 . 1 . 1 53 53 GLY H H 1 8.066 . . . . . . . . 356 G HN . 51613 1 71 . 1 . 1 53 53 GLY CA C 13 45.101 . . . . . . . . 356 G CA . 51613 1 72 . 1 . 1 53 53 GLY N N 15 107.543 . . . . . . . . 356 G N . 51613 1 73 . 1 . 1 54 54 LYS H H 1 7.826 . . . . . . . . 357 K HN . 51613 1 74 . 1 . 1 54 54 LYS CA C 13 55.706 . . . . . . . . 357 K CA . 51613 1 75 . 1 . 1 54 54 LYS CB C 13 32.292 . . . . . . . . 357 K CB . 51613 1 76 . 1 . 1 54 54 LYS N N 15 120.461 . . . . . . . . 357 K N . 51613 1 77 . 1 . 1 55 55 GLU H H 1 8.305 . . . . . . . . 358 E HN . 51613 1 78 . 1 . 1 55 55 GLU CA C 13 54.262 . . . . . . . . 358 E CA . 51613 1 79 . 1 . 1 55 55 GLU CB C 13 28.884 . . . . . . . . 358 E CB . 51613 1 80 . 1 . 1 55 55 GLU N N 15 123.364 . . . . . . . . 358 E N . 51613 1 81 . 1 . 1 56 56 PRO CA C 13 63.478 . . . . . . . . 359 P CA . 51613 1 82 . 1 . 1 56 56 PRO CB C 13 31.191 . . . . . . . . 359 P CB . 51613 1 83 . 1 . 1 57 57 GLY H H 1 8.448 . . . . . . . . 360 G HN . 51613 1 84 . 1 . 1 57 57 GLY CA C 13 45.101 . . . . . . . . 360 G CA . 51613 1 85 . 1 . 1 57 57 GLY N N 15 109.814 . . . . . . . . 360 G N . 51613 1 86 . 1 . 1 58 58 GLY H H 1 8.163 . . . . . . . . 361 G HN . 51613 1 87 . 1 . 1 58 58 GLY CA C 13 45.016 . . . . . . . . 361 G CA . 51613 1 88 . 1 . 1 58 58 GLY N N 15 109.195 . . . . . . . . 361 G N . 51613 1 89 . 1 . 1 60 60 ARG CA C 13 55.827 . . . . . . . . 363 R CA . 51613 1 90 . 1 . 1 60 60 ARG CB C 13 29.780 . . . . . . . . 363 R CB . 51613 1 91 . 1 . 1 61 61 ALA H H 1 8.083 . . . . . . . . 364 A HN . 51613 1 92 . 1 . 1 61 61 ALA CA C 13 52.431 . . . . . . . . 364 A CA . 51613 1 93 . 1 . 1 61 61 ALA CB C 13 18.539 . . . . . . . . 364 A CB . 51613 1 94 . 1 . 1 61 61 ALA N N 15 124.729 . . . . . . . . 364 A N . 51613 1 95 . 1 . 1 63 63 SER CA C 13 58.251 . . . . . . . . 366 S CA . 51613 1 96 . 1 . 1 63 63 SER CB C 13 64.066 . . . . . . . . 366 S CB . 51613 1 97 . 1 . 1 64 64 SER H H 1 8.145 . . . . . . . . 367 S HN . 51613 1 98 . 1 . 1 64 64 SER CA C 13 56.565 . . . . . . . . 367 S CA . 51613 1 99 . 1 . 1 64 64 SER CB C 13 63.393 . . . . . . . . 367 S CB . 51613 1 100 . 1 . 1 64 64 SER N N 15 119.237 . . . . . . . . 367 S N . 51613 1 101 . 1 . 1 65 65 HIS CA C 13 56.642 . . . . . . . . 368 H CA . 51613 1 102 . 1 . 1 65 65 HIS CB C 13 29.997 . . . . . . . . 368 H CB . 51613 1 103 . 1 . 1 66 66 LEU H H 1 7.809 . . . . . . . . 369 L HN . 51613 1 104 . 1 . 1 66 66 LEU CA C 13 55.226 . . . . . . . . 369 L CA . 51613 1 105 . 1 . 1 66 66 LEU CB C 13 41.251 . . . . . . . . 369 L CB . 51613 1 106 . 1 . 1 66 66 LEU N N 15 122.675 . . . . . . . . 369 L N . 51613 1 107 . 1 . 1 67 67 LYS H H 1 8.087 . . . . . . . . 370 K HN . 51613 1 108 . 1 . 1 67 67 LYS CA C 13 56.144 . . . . . . . . 370 K CA . 51613 1 109 . 1 . 1 67 67 LYS CB C 13 32.118 . . . . . . . . 370 K CB . 51613 1 110 . 1 . 1 67 67 LYS N N 15 121.923 . . . . . . . . 370 K N . 51613 1 111 . 1 . 1 68 68 SER H H 1 8.058 . . . . . . . . 371 S HN . 51613 1 112 . 1 . 1 68 68 SER CA C 13 58.164 . . . . . . . . 371 S CA . 51613 1 113 . 1 . 1 68 68 SER CB C 13 63.809 . . . . . . . . 371 S CB . 51613 1 114 . 1 . 1 68 68 SER N N 15 116.802 . . . . . . . . 371 S N . 51613 1 115 . 1 . 1 70 70 LYS H H 1 8.194 . . . . . . . . 373 K HN . 51613 1 116 . 1 . 1 70 70 LYS CA C 13 56.479 . . . . . . . . 373 K CA . 51613 1 117 . 1 . 1 70 70 LYS CB C 13 32.157 . . . . . . . . 373 K CB . 51613 1 118 . 1 . 1 70 70 LYS N N 15 122.820 . . . . . . . . 373 K N . 51613 1 119 . 1 . 1 71 71 GLY H H 1 8.332 . . . . . . . . 374 G HN . 51613 1 120 . 1 . 1 71 71 GLY CA C 13 45.101 . . . . . . . . 374 G CA . 51613 1 121 . 1 . 1 71 71 GLY N N 15 110.697 . . . . . . . . 374 G N . 51613 1 122 . 1 . 1 72 72 GLN H H 1 8.104 . . . . . . . . 375 Q HN . 51613 1 123 . 1 . 1 72 72 GLN CA C 13 55.457 . . . . . . . . 375 Q CA . 51613 1 124 . 1 . 1 72 72 GLN CB C 13 28.975 . . . . . . . . 375 Q CB . 51613 1 125 . 1 . 1 72 72 GLN N N 15 120.173 . . . . . . . . 375 Q N . 51613 1 126 . 1 . 1 74 74 THR H H 1 8.228 . . . . . . . . 377 T HN . 51613 1 127 . 1 . 1 74 74 THR CA C 13 58.251 . . . . . . . . 377 T CA . 51613 1 128 . 1 . 1 74 74 THR N N 15 118.276 . . . . . . . . 377 T N . 51613 1 129 . 1 . 1 77 77 HIS H H 1 8.050 . . . . . . . . 380 H HN . 51613 1 130 . 1 . 1 77 77 HIS CA C 13 56.397 . . . . . . . . 380 H CA . 51613 1 131 . 1 . 1 77 77 HIS CB C 13 30.432 . . . . . . . . 380 H CB . 51613 1 132 . 1 . 1 77 77 HIS N N 15 120.510 . . . . . . . . 380 H N . 51613 1 133 . 1 . 1 78 78 LYS H H 1 8.024 . . . . . . . . 381 K HN . 51613 1 134 . 1 . 1 78 78 LYS CA C 13 56.401 . . . . . . . . 381 K CA . 51613 1 135 . 1 . 1 78 78 LYS N N 15 122.889 . . . . . . . . 381 K N . 51613 1 136 . 1 . 1 79 79 LYS H H 1 8.221 . . . . . . . . 382 K HN . 51613 1 137 . 1 . 1 79 79 LYS CA C 13 56.354 . . . . . . . . 382 K CA . 51613 1 138 . 1 . 1 79 79 LYS CB C 13 32.359 . . . . . . . . 382 K CB . 51613 1 139 . 1 . 1 79 79 LYS N N 15 122.821 . . . . . . . . 382 K N . 51613 1 140 . 1 . 1 80 80 LEU H H 1 8.088 . . . . . . . . 383 L HN . 51613 1 141 . 1 . 1 80 80 LEU CA C 13 54.913 . . . . . . . . 383 L CA . 51613 1 142 . 1 . 1 80 80 LEU CB C 13 41.333 . . . . . . . . 383 L CB . 51613 1 143 . 1 . 1 80 80 LEU N N 15 123.580 . . . . . . . . 383 L N . 51613 1 144 . 1 . 1 81 81 MET H H 1 8.078 . . . . . . . . 384 M HN . 51613 1 145 . 1 . 1 81 81 MET CA C 13 55.084 . . . . . . . . 384 M CA . 51613 1 146 . 1 . 1 81 81 MET CB C 13 32.331 . . . . . . . . 384 M CB . 51613 1 147 . 1 . 1 81 81 MET N N 15 121.015 . . . . . . . . 384 M N . 51613 1 148 . 1 . 1 82 82 PHE H H 1 7.987 . . . . . . . . 385 F HN . 51613 1 149 . 1 . 1 82 82 PHE CA C 13 57.165 . . . . . . . . 385 F CA . 51613 1 150 . 1 . 1 82 82 PHE CB C 13 39.633 . . . . . . . . 385 F CB . 51613 1 151 . 1 . 1 82 82 PHE N N 15 120.979 . . . . . . . . 385 F N . 51613 1 152 . 1 . 1 83 83 LYS H H 1 8.127 . . . . . . . . 386 K HN . 51613 1 153 . 1 . 1 83 83 LYS CA C 13 55.926 . . . . . . . . 386 K CA . 51613 1 154 . 1 . 1 83 83 LYS CB C 13 32.456 . . . . . . . . 386 K CB . 51613 1 155 . 1 . 1 83 83 LYS N N 15 123.212 . . . . . . . . 386 K N . 51613 1 156 . 1 . 1 84 84 THR H H 1 8.102 . . . . . . . . 387 T HN . 51613 1 157 . 1 . 1 84 84 THR CA C 13 61.701 . . . . . . . . 387 T CA . 51613 1 158 . 1 . 1 84 84 THR CB C 13 69.591 . . . . . . . . 387 T CB . 51613 1 159 . 1 . 1 84 84 THR N N 15 116.232 . . . . . . . . 387 T N . 51613 1 160 . 1 . 1 85 85 GLU H H 1 8.339 . . . . . . . . 388 E HN . 51613 1 161 . 1 . 1 85 85 GLU CA C 13 56.060 . . . . . . . . 388 E CA . 51613 1 162 . 1 . 1 85 85 GLU CB C 13 29.866 . . . . . . . . 388 E CB . 51613 1 163 . 1 . 1 85 85 GLU N N 15 123.119 . . . . . . . . 388 E N . 51613 1 164 . 1 . 1 86 86 GLY H H 1 8.143 . . . . . . . . 389 G HN . 51613 1 165 . 1 . 1 86 86 GLY CA C 13 44.258 . . . . . . . . 389 G CA . 51613 1 166 . 1 . 1 86 86 GLY N N 15 110.345 . . . . . . . . 389 G N . 51613 1 167 . 1 . 1 87 87 PRO CA C 13 62.976 . . . . . . . . 390 P CA . 51613 1 168 . 1 . 1 87 87 PRO CB C 13 31.449 . . . . . . . . 390 P CB . 51613 1 169 . 1 . 1 88 88 ASP H H 1 8.329 . . . . . . . . 391 D HN . 51613 1 170 . 1 . 1 88 88 ASP CA C 13 54.245 . . . . . . . . 391 D CA . 51613 1 171 . 1 . 1 88 88 ASP CB C 13 40.797 . . . . . . . . 391 D CB . 51613 1 172 . 1 . 1 88 88 ASP N N 15 120.424 . . . . . . . . 391 D N . 51613 1 173 . 1 . 1 89 89 SER H H 1 7.985 . . . . . . . . 392 S HN . 51613 1 174 . 1 . 1 89 89 SER CA C 13 58.020 . . . . . . . . 392 S CA . 51613 1 175 . 1 . 1 89 89 SER CB C 13 64.373 . . . . . . . . 392 S CB . 51613 1 176 . 1 . 1 89 89 SER N N 15 115.979 . . . . . . . . 392 S N . 51613 1 177 . 1 . 1 90 90 ASP H H 1 7.931 . . . . . . . . 393 D HN . 51613 1 178 . 1 . 1 90 90 ASP CA C 13 55.743 . . . . . . . . 393 D CA . 51613 1 179 . 1 . 1 90 90 ASP CB C 13 41.981 . . . . . . . . 393 D CB . 51613 1 180 . 1 . 1 90 90 ASP N N 15 128.079 . . . . . . . . 393 D N . 51613 1 stop_ save_