data_52340 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52340 _Entry.Title ; 4E-tau(297-407) in vitro AD C-shaped ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-02-26 _Entry.Accession_date 2024-02-26 _Entry.Last_release_date 2024-02-26 _Entry.Original_release_date 2024-02-26 _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 solid-state _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 Pu Duan . . . . 52340 2 Nadia 'El Mammeri' . . . . 52340 3 Mei Hong . . . . 52340 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52340 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 225 52340 '15N chemical shifts' 55 52340 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 . . 2024-07-22 . original BMRB . 52340 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID EMDB EMD-43824 'Tau(291-407)-4E QHF' 52340 EMDB EMD-43826 'Tau(291-407)-4E THF' 52340 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52340 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38679331 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Milligram-scale assembly and NMR fingerprint of tau fibrils adopting the Alzheimer's disease fold ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 300 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 107326 _Citation.Page_last 107326 _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 Pu Duan . . . . 52340 1 2 Nadia 'El Mammeri' . . . . 52340 1 3 Mei Hong . . . . 52340 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52340 _Assembly.ID 1 _Assembly.Name '4E-tau(297-407) in vitro AD C-shaped fibril' _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 4E-tau(297-407) 1 $entity_1 . . yes native no no . . . 52340 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52340 _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 ; MIKHVPGGGSVQIVYKPVDL SKVTSKCGSLGNIHHKPGGG QVEVKSEKLDFKDRVQSKIG SLDNITHVPGGGNKKIETHK LTFRENAKAKTDHGAEIVYK EPVVEGDEEPRH ; _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 112 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'S396E, S400E, T403E, S404E' _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 1 296 MET . 52340 1 2 297 ILE . 52340 1 3 298 LYS . 52340 1 4 299 HIS . 52340 1 5 300 VAL . 52340 1 6 301 PRO . 52340 1 7 302 GLY . 52340 1 8 303 GLY . 52340 1 9 304 GLY . 52340 1 10 305 SER . 52340 1 11 306 VAL . 52340 1 12 307 GLN . 52340 1 13 308 ILE . 52340 1 14 309 VAL . 52340 1 15 310 TYR . 52340 1 16 311 LYS . 52340 1 17 312 PRO . 52340 1 18 313 VAL . 52340 1 19 314 ASP . 52340 1 20 315 LEU . 52340 1 21 316 SER . 52340 1 22 317 LYS . 52340 1 23 318 VAL . 52340 1 24 319 THR . 52340 1 25 320 SER . 52340 1 26 321 LYS . 52340 1 27 322 CYS . 52340 1 28 323 GLY . 52340 1 29 324 SER . 52340 1 30 325 LEU . 52340 1 31 326 GLY . 52340 1 32 327 ASN . 52340 1 33 328 ILE . 52340 1 34 329 HIS . 52340 1 35 330 HIS . 52340 1 36 331 LYS . 52340 1 37 332 PRO . 52340 1 38 333 GLY . 52340 1 39 334 GLY . 52340 1 40 335 GLY . 52340 1 41 336 GLN . 52340 1 42 337 VAL . 52340 1 43 338 GLU . 52340 1 44 339 VAL . 52340 1 45 340 LYS . 52340 1 46 341 SER . 52340 1 47 342 GLU . 52340 1 48 343 LYS . 52340 1 49 344 LEU . 52340 1 50 345 ASP . 52340 1 51 346 PHE . 52340 1 52 347 LYS . 52340 1 53 348 ASP . 52340 1 54 349 ARG . 52340 1 55 350 VAL . 52340 1 56 351 GLN . 52340 1 57 352 SER . 52340 1 58 353 LYS . 52340 1 59 354 ILE . 52340 1 60 355 GLY . 52340 1 61 356 SER . 52340 1 62 357 LEU . 52340 1 63 358 ASP . 52340 1 64 359 ASN . 52340 1 65 360 ILE . 52340 1 66 361 THR . 52340 1 67 362 HIS . 52340 1 68 363 VAL . 52340 1 69 364 PRO . 52340 1 70 365 GLY . 52340 1 71 366 GLY . 52340 1 72 367 GLY . 52340 1 73 368 ASN . 52340 1 74 369 LYS . 52340 1 75 370 LYS . 52340 1 76 371 ILE . 52340 1 77 372 GLU . 52340 1 78 373 THR . 52340 1 79 374 HIS . 52340 1 80 375 LYS . 52340 1 81 376 LEU . 52340 1 82 377 THR . 52340 1 83 378 PHE . 52340 1 84 379 ARG . 52340 1 85 380 GLU . 52340 1 86 381 ASN . 52340 1 87 382 ALA . 52340 1 88 383 LYS . 52340 1 89 384 ALA . 52340 1 90 385 LYS . 52340 1 91 386 THR . 52340 1 92 387 ASP . 52340 1 93 388 HIS . 52340 1 94 389 GLY . 52340 1 95 390 ALA . 52340 1 96 391 GLU . 52340 1 97 392 ILE . 52340 1 98 393 VAL . 52340 1 99 394 TYR . 52340 1 100 395 LYS . 52340 1 101 396 GLU . 52340 1 102 397 PRO . 52340 1 103 398 VAL . 52340 1 104 399 VAL . 52340 1 105 400 GLU . 52340 1 106 401 GLY . 52340 1 107 402 ASP . 52340 1 108 403 GLU . 52340 1 109 404 GLU . 52340 1 110 405 PRO . 52340 1 111 406 ARG . 52340 1 112 407 HIS . 52340 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 . MET 1 1 52340 1 . ILE 2 2 52340 1 . LYS 3 3 52340 1 . HIS 4 4 52340 1 . VAL 5 5 52340 1 . PRO 6 6 52340 1 . GLY 7 7 52340 1 . GLY 8 8 52340 1 . GLY 9 9 52340 1 . SER 10 10 52340 1 . VAL 11 11 52340 1 . GLN 12 12 52340 1 . ILE 13 13 52340 1 . VAL 14 14 52340 1 . TYR 15 15 52340 1 . LYS 16 16 52340 1 . PRO 17 17 52340 1 . VAL 18 18 52340 1 . ASP 19 19 52340 1 . LEU 20 20 52340 1 . SER 21 21 52340 1 . LYS 22 22 52340 1 . VAL 23 23 52340 1 . THR 24 24 52340 1 . SER 25 25 52340 1 . LYS 26 26 52340 1 . CYS 27 27 52340 1 . GLY 28 28 52340 1 . SER 29 29 52340 1 . LEU 30 30 52340 1 . GLY 31 31 52340 1 . ASN 32 32 52340 1 . ILE 33 33 52340 1 . HIS 34 34 52340 1 . HIS 35 35 52340 1 . LYS 36 36 52340 1 . PRO 37 37 52340 1 . GLY 38 38 52340 1 . GLY 39 39 52340 1 . GLY 40 40 52340 1 . GLN 41 41 52340 1 . VAL 42 42 52340 1 . GLU 43 43 52340 1 . VAL 44 44 52340 1 . LYS 45 45 52340 1 . SER 46 46 52340 1 . GLU 47 47 52340 1 . LYS 48 48 52340 1 . LEU 49 49 52340 1 . ASP 50 50 52340 1 . PHE 51 51 52340 1 . LYS 52 52 52340 1 . ASP 53 53 52340 1 . ARG 54 54 52340 1 . VAL 55 55 52340 1 . GLN 56 56 52340 1 . SER 57 57 52340 1 . LYS 58 58 52340 1 . ILE 59 59 52340 1 . GLY 60 60 52340 1 . SER 61 61 52340 1 . LEU 62 62 52340 1 . ASP 63 63 52340 1 . ASN 64 64 52340 1 . ILE 65 65 52340 1 . THR 66 66 52340 1 . HIS 67 67 52340 1 . VAL 68 68 52340 1 . PRO 69 69 52340 1 . GLY 70 70 52340 1 . GLY 71 71 52340 1 . GLY 72 72 52340 1 . ASN 73 73 52340 1 . LYS 74 74 52340 1 . LYS 75 75 52340 1 . ILE 76 76 52340 1 . GLU 77 77 52340 1 . THR 78 78 52340 1 . HIS 79 79 52340 1 . LYS 80 80 52340 1 . LEU 81 81 52340 1 . THR 82 82 52340 1 . PHE 83 83 52340 1 . ARG 84 84 52340 1 . GLU 85 85 52340 1 . ASN 86 86 52340 1 . ALA 87 87 52340 1 . LYS 88 88 52340 1 . ALA 89 89 52340 1 . LYS 90 90 52340 1 . THR 91 91 52340 1 . ASP 92 92 52340 1 . HIS 93 93 52340 1 . GLY 94 94 52340 1 . ALA 95 95 52340 1 . GLU 96 96 52340 1 . ILE 97 97 52340 1 . VAL 98 98 52340 1 . TYR 99 99 52340 1 . LYS 100 100 52340 1 . GLU 101 101 52340 1 . PRO 102 102 52340 1 . VAL 103 103 52340 1 . VAL 104 104 52340 1 . GLU 105 105 52340 1 . GLY 106 106 52340 1 . ASP 107 107 52340 1 . GLU 108 108 52340 1 . GLU 109 109 52340 1 . PRO 110 110 52340 1 . ARG 111 111 52340 1 . HIS 112 112 52340 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 52340 _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 . . . . . . . . . . . 'MAPT, MAPTL, MTBT1, TAU' . 52340 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 52340 _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 BL21(DE3)' . . . . . . . . plasmid . . pET-28a . . . 52340 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52340 _Sample.ID 1 _Sample.Name '4E-tau(297-407), UCN' _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '10 mM potassium phosphate, 100 mM magnesium chloride' _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 '4E-Tau (297-407)' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 50 . . '% w/w' . . . . 52340 1 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 52340 1 3 'magnesium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52340 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 52340 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'phosphate magnesium condition' _Sample_condition_list.Details '10 mM potassium phosphate buffer with 100 mM magnesium chloride, final pH 7.5' 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' 0.31 . M 52340 1 pH 7.5 0.2 pH 52340 1 pressure 1 . atm 52340 1 temperature 280 3 K 52340 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52340 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52340 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52340 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52340 2 'peak picking' . 52340 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 52340 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 52340 _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 13C-detected NCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52340 1 2 '3D NCACX' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52340 1 3 '3D NCOCX' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52340 1 4 '3D CONCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52340 1 5 '2D 13C-detected CORD' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52340 1 6 '2D 13C-detected NCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52340 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 52340 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'DSS scale' _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 . . . . . 52340 1 N 15 'liquid ammonia' nitrogen . . . . ppm 0 external direct 1 . . . . . 52340 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 52340 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '4E-tau(297-407) in vitro AD C-shaped' _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 13C-detected NCACB' . . . 52340 1 2 '3D NCACX' . . . 52340 1 3 '3D NCOCX' . . . 52340 1 4 '3D CONCA' . . . 52340 1 5 '2D 13C-detected CORD' . . . 52340 1 6 '2D 13C-detected NCA' . . . 52340 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 . . 52340 1 2 $software_2 . . 52340 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 13 13 ILE C C 13 174.305 0.15 . 1 . . . . . 308 ILE C . 52340 1 2 . 1 . 1 13 13 ILE CA C 13 60.266 0.15 . 1 . . . . . 308 ILE CA . 52340 1 3 . 1 . 1 13 13 ILE CB C 13 41.157 0.15 . 1 . . . . . 308 ILE CB . 52340 1 4 . 1 . 1 13 13 ILE CG1 C 13 27.773 0.15 . 1 . . . . . 308 ILE CG1 . 52340 1 5 . 1 . 1 13 13 ILE CG2 C 13 18.323 0.15 . 1 . . . . . 308 ILE CG2 . 52340 1 6 . 1 . 1 13 13 ILE CD1 C 13 14.244 0.15 . 1 . . . . . 308 ILE CD1 . 52340 1 7 . 1 . 1 13 13 ILE N N 15 125.190 0.3 . 1 . . . . . 308 ILE N . 52340 1 8 . 1 . 1 14 14 VAL C C 13 172.392 0.15 . 1 . . . . . 309 VAL C . 52340 1 9 . 1 . 1 14 14 VAL CA C 13 60.798 0.15 . 1 . . . . . 309 VAL CA . 52340 1 10 . 1 . 1 14 14 VAL CB C 13 35.641 0.15 . 1 . . . . . 309 VAL CB . 52340 1 11 . 1 . 1 14 14 VAL CG1 C 13 21.216 0.15 . 1 . . . . . 309 VAL CG1 . 52340 1 12 . 1 . 1 14 14 VAL N N 15 126.253 0.3 . 1 . . . . . 309 VAL N . 52340 1 13 . 1 . 1 15 15 TYR C C 13 172.611 0.15 . 1 . . . . . 310 TYR C . 52340 1 14 . 1 . 1 15 15 TYR CA C 13 57.684 0.15 . 1 . . . . . 310 TYR CA . 52340 1 15 . 1 . 1 15 15 TYR CB C 13 41.901 0.15 . 1 . . . . . 310 TYR CB . 52340 1 16 . 1 . 1 15 15 TYR CD1 C 13 133.202 0.15 . 1 . . . . . 310 TYR CD1 . 52340 1 17 . 1 . 1 15 15 TYR CE1 C 13 125.881 0.15 . 1 . . . . . 310 TYR CE1 . 52340 1 18 . 1 . 1 15 15 TYR N N 15 132.316 0.3 . 1 . . . . . 310 TYR N . 52340 1 19 . 1 . 1 16 16 LYS C C 13 170.486 0.15 . 1 . . . . . 311 LYS C . 52340 1 20 . 1 . 1 16 16 LYS CA C 13 53.798 0.15 . 1 . . . . . 311 LYS CA . 52340 1 21 . 1 . 1 16 16 LYS CB C 13 35.337 0.15 . 1 . . . . . 311 LYS CB . 52340 1 22 . 1 . 1 16 16 LYS CG C 13 24.894 0.15 . 1 . . . . . 311 LYS CG . 52340 1 23 . 1 . 1 16 16 LYS N N 15 128.321 0.3 . 1 . . . . . 311 LYS N . 52340 1 24 . 1 . 1 17 17 PRO C C 13 175.844 0.15 . 1 . . . . . 312 PRO C . 52340 1 25 . 1 . 1 17 17 PRO CA C 13 63.551 0.15 . 1 . . . . . 312 PRO CA . 52340 1 26 . 1 . 1 17 17 PRO CB C 13 31.208 0.15 . 1 . . . . . 312 PRO CB . 52340 1 27 . 1 . 1 17 17 PRO CG C 13 27.769 0.15 . 1 . . . . . 312 PRO CG . 52340 1 28 . 1 . 1 17 17 PRO CD C 13 50.681 0.15 . 1 . . . . . 312 PRO CD . 52340 1 29 . 1 . 1 17 17 PRO N N 15 134.102 0.3 . 1 . . . . . 312 PRO N . 52340 1 30 . 1 . 1 18 18 VAL C C 13 174.588 0.15 . 1 . . . . . 313 VAL C . 52340 1 31 . 1 . 1 18 18 VAL CA C 13 61.673 0.15 . 1 . . . . . 313 VAL CA . 52340 1 32 . 1 . 1 18 18 VAL CB C 13 35.068 0.15 . 1 . . . . . 313 VAL CB . 52340 1 33 . 1 . 1 18 18 VAL CG1 C 13 21.248 0.15 . 2 . . . . . 313 VAL CG1 . 52340 1 34 . 1 . 1 18 18 VAL CG2 C 13 22.054 0.15 . 2 . . . . . 313 VAL CG2 . 52340 1 35 . 1 . 1 18 18 VAL N N 15 121.876 0.3 . 1 . . . . . 313 VAL N . 52340 1 36 . 1 . 1 19 19 ASP C C 13 174.005 0.15 . 1 . . . . . 314 ASP C . 52340 1 37 . 1 . 1 19 19 ASP CA C 13 52.541 0.15 . 1 . . . . . 314 ASP CA . 52340 1 38 . 1 . 1 19 19 ASP CB C 13 43.525 0.15 . 1 . . . . . 314 ASP CB . 52340 1 39 . 1 . 1 19 19 ASP CG C 13 179.011 0.15 . 1 . . . . . 314 ASP CG . 52340 1 40 . 1 . 1 19 19 ASP N N 15 127.919 0.3 . 1 . . . . . 314 ASP N . 52340 1 41 . 1 . 1 20 20 LEU C C 13 175.893 0.15 . 1 . . . . . 315 LEU C . 52340 1 42 . 1 . 1 20 20 LEU CA C 13 54.624 0.15 . 1 . . . . . 315 LEU CA . 52340 1 43 . 1 . 1 20 20 LEU CB C 13 42.000 0.15 . 1 . . . . . 315 LEU CB . 52340 1 44 . 1 . 1 20 20 LEU CG C 13 29.299 0.15 . 1 . . . . . 315 LEU CG . 52340 1 45 . 1 . 1 20 20 LEU CD1 C 13 27.446 0.15 . 1 . . . . . 315 LEU CD1 . 52340 1 46 . 1 . 1 20 20 LEU N N 15 130.645 0.3 . 1 . . . . . 315 LEU N . 52340 1 47 . 1 . 1 21 21 SER C C 13 173.203 0.15 . 1 . . . . . 316 SER C . 52340 1 48 . 1 . 1 21 21 SER CA C 13 59.149 0.15 . 1 . . . . . 316 SER CA . 52340 1 49 . 1 . 1 21 21 SER CB C 13 66.670 0.15 . 1 . . . . . 316 SER CB . 52340 1 50 . 1 . 1 21 21 SER N N 15 118.573 0.3 . 1 . . . . . 316 SER N . 52340 1 51 . 1 . 1 23 23 VAL C C 13 175.516 0.15 . 1 . . . . . 318 VAL C . 52340 1 52 . 1 . 1 23 23 VAL CA C 13 60.941 0.15 . 1 . . . . . 318 VAL CA . 52340 1 53 . 1 . 1 23 23 VAL CB C 13 33.789 0.15 . 1 . . . . . 318 VAL CB . 52340 1 54 . 1 . 1 23 23 VAL CG1 C 13 22.032 0.15 . 1 . . . . . 318 VAL CG1 . 52340 1 55 . 1 . 1 23 23 VAL N N 15 124.836 0.3 . 1 . . . . . 318 VAL N . 52340 1 56 . 1 . 1 24 24 THR C C 13 173.775 0.15 . 1 . . . . . 319 THR C . 52340 1 57 . 1 . 1 24 24 THR CA C 13 58.936 0.15 . 1 . . . . . 319 THR CA . 52340 1 58 . 1 . 1 24 24 THR CB C 13 72.816 0.15 . 1 . . . . . 319 THR CB . 52340 1 59 . 1 . 1 24 24 THR CG2 C 13 21.229 0.15 . 1 . . . . . 319 THR CG2 . 52340 1 60 . 1 . 1 24 24 THR N N 15 114.893 0.3 . 1 . . . . . 319 THR N . 52340 1 61 . 1 . 1 25 25 SER C C 13 174.173 0.15 . 1 . . . . . 320 SER C . 52340 1 62 . 1 . 1 25 25 SER CA C 13 57.497 0.15 . 1 . . . . . 320 SER CA . 52340 1 63 . 1 . 1 25 25 SER CB C 13 68.015 0.15 . 1 . . . . . 320 SER CB . 52340 1 64 . 1 . 1 25 25 SER N N 15 110.812 0.3 . 1 . . . . . 320 SER N . 52340 1 65 . 1 . 1 26 26 LYS C C 13 175.788 0.15 . 1 . . . . . 321 LYS C . 52340 1 66 . 1 . 1 26 26 LYS CA C 13 55.514 0.15 . 1 . . . . . 321 LYS CA . 52340 1 67 . 1 . 1 26 26 LYS CB C 13 37.112 0.15 . 1 . . . . . 321 LYS CB . 52340 1 68 . 1 . 1 26 26 LYS CG C 13 26.051 0.15 . 1 . . . . . 321 LYS CG . 52340 1 69 . 1 . 1 26 26 LYS CD C 13 30.293 0.15 . 1 . . . . . 321 LYS CD . 52340 1 70 . 1 . 1 26 26 LYS CE C 13 42.371 0.15 . 1 . . . . . 321 LYS CE . 52340 1 71 . 1 . 1 26 26 LYS N N 15 120.598 0.3 . 1 . . . . . 321 LYS N . 52340 1 72 . 1 . 1 27 27 CYS C C 13 174.602 0.15 . 1 . . . . . 322 CYS C . 52340 1 73 . 1 . 1 27 27 CYS CA C 13 57.289 0.15 . 1 . . . . . 322 CYS CA . 52340 1 74 . 1 . 1 27 27 CYS CB C 13 28.956 0.15 . 1 . . . . . 322 CYS CB . 52340 1 75 . 1 . 1 27 27 CYS N N 15 128.989 0.3 . 1 . . . . . 322 CYS N . 52340 1 76 . 1 . 1 28 28 GLY C C 13 173.763 0.15 . 1 . . . . . 323 GLY C . 52340 1 77 . 1 . 1 28 28 GLY CA C 13 49.374 0.15 . 1 . . . . . 323 GLY CA . 52340 1 78 . 1 . 1 28 28 GLY N N 15 120.371 0.3 . 1 . . . . . 323 GLY N . 52340 1 79 . 1 . 1 29 29 SER C C 13 171.430 0.15 . 1 . . . . . 324 SER C . 52340 1 80 . 1 . 1 29 29 SER CA C 13 57.154 0.15 . 1 . . . . . 324 SER CA . 52340 1 81 . 1 . 1 29 29 SER CB C 13 65.937 0.15 . 1 . . . . . 324 SER CB . 52340 1 82 . 1 . 1 29 29 SER N N 15 115.302 0.3 . 1 . . . . . 324 SER N . 52340 1 83 . 1 . 1 30 30 LEU C C 13 176.701 0.15 . 1 . . . . . 325 LEU C . 52340 1 84 . 1 . 1 30 30 LEU CA C 13 53.672 0.15 . 1 . . . . . 325 LEU CA . 52340 1 85 . 1 . 1 30 30 LEU CB C 13 45.896 0.15 . 1 . . . . . 325 LEU CB . 52340 1 86 . 1 . 1 30 30 LEU CG C 13 29.098 0.15 . 1 . . . . . 325 LEU CG . 52340 1 87 . 1 . 1 30 30 LEU CD1 C 13 25.503 0.15 . 1 . . . . . 325 LEU CD1 . 52340 1 88 . 1 . 1 30 30 LEU N N 15 130.682 0.3 . 1 . . . . . 325 LEU N . 52340 1 89 . 1 . 1 31 31 GLY C C 13 172.619 0.15 . 1 . . . . . 326 GLY C . 52340 1 90 . 1 . 1 31 31 GLY CA C 13 47.418 0.15 . 1 . . . . . 326 GLY CA . 52340 1 91 . 1 . 1 31 31 GLY N N 15 112.653 0.3 . 1 . . . . . 326 GLY N . 52340 1 92 . 1 . 1 32 32 ASN C C 13 174.147 0.15 . 1 . . . . . 327 ASN C . 52340 1 93 . 1 . 1 32 32 ASN CA C 13 53.754 0.15 . 1 . . . . . 327 ASN CA . 52340 1 94 . 1 . 1 32 32 ASN CB C 13 35.957 0.15 . 1 . . . . . 327 ASN CB . 52340 1 95 . 1 . 1 32 32 ASN CG C 13 178.245 0.15 . 1 . . . . . 327 ASN CG . 52340 1 96 . 1 . 1 32 32 ASN N N 15 118.149 0.3 . 1 . . . . . 327 ASN N . 52340 1 97 . 1 . 1 33 33 ILE C C 13 173.844 0.15 . 1 . . . . . 328 ILE C . 52340 1 98 . 1 . 1 33 33 ILE CA C 13 59.441 0.15 . 1 . . . . . 328 ILE CA . 52340 1 99 . 1 . 1 33 33 ILE CB C 13 41.563 0.15 . 1 . . . . . 328 ILE CB . 52340 1 100 . 1 . 1 33 33 ILE CG1 C 13 28.168 0.15 . 1 . . . . . 328 ILE CG1 . 52340 1 101 . 1 . 1 33 33 ILE CG2 C 13 17.145 0.15 . 1 . . . . . 328 ILE CG2 . 52340 1 102 . 1 . 1 33 33 ILE CD1 C 13 15.277 0.15 . 1 . . . . . 328 ILE CD1 . 52340 1 103 . 1 . 1 33 33 ILE N N 15 121.760 0.3 . 1 . . . . . 328 ILE N . 52340 1 104 . 1 . 1 41 41 GLN C C 13 174.012 0.15 . 1 . . . . . 336 GLN C . 52340 1 105 . 1 . 1 41 41 GLN CA C 13 54.877 0.15 . 1 . . . . . 336 GLN CA . 52340 1 106 . 1 . 1 41 41 GLN CB C 13 33.130 0.15 . 1 . . . . . 336 GLN CB . 52340 1 107 . 1 . 1 41 41 GLN CG C 13 34.491 0.15 . 1 . . . . . 336 GLN CG . 52340 1 108 . 1 . 1 41 41 GLN CD C 13 179.782 0.15 . 1 . . . . . 336 GLN CD . 52340 1 109 . 1 . 1 41 41 GLN N N 15 128.006 0.3 . 1 . . . . . 336 GLN N . 52340 1 110 . 1 . 1 42 42 VAL CA C 13 60.911 0.15 . 1 . . . . . 337 VAL CA . 52340 1 111 . 1 . 1 42 42 VAL N N 15 125.349 0.3 . 1 . . . . . 337 VAL N . 52340 1 112 . 1 . 1 43 43 GLU C C 13 175.227 0.15 . 1 . . . . . 338 GLU C . 52340 1 113 . 1 . 1 43 43 GLU CA C 13 54.800 0.15 . 1 . . . . . 338 GLU CA . 52340 1 114 . 1 . 1 43 43 GLU CB C 13 33.782 0.15 . 1 . . . . . 338 GLU CB . 52340 1 115 . 1 . 1 43 43 GLU CG C 13 36.270 0.15 . 1 . . . . . 338 GLU CG . 52340 1 116 . 1 . 1 43 43 GLU CD C 13 183.436 0.15 . 1 . . . . . 338 GLU CD . 52340 1 117 . 1 . 1 43 43 GLU N N 15 129.677 0.3 . 1 . . . . . 338 GLU N . 52340 1 118 . 1 . 1 44 44 VAL CA C 13 60.957 0.15 . 1 . . . . . 339 VAL CA . 52340 1 119 . 1 . 1 44 44 VAL N N 15 124.741 0.3 . 1 . . . . . 339 VAL N . 52340 1 120 . 1 . 1 46 46 SER C C 13 173.639 0.15 . 1 . . . . . 341 SER C . 52340 1 121 . 1 . 1 46 46 SER CA C 13 55.911 0.15 . 1 . . . . . 341 SER CA . 52340 1 122 . 1 . 1 46 46 SER CB C 13 65.341 0.15 . 1 . . . . . 341 SER CB . 52340 1 123 . 1 . 1 46 46 SER N N 15 122.311 0.3 . 1 . . . . . 341 SER N . 52340 1 124 . 1 . 1 47 47 GLU C C 13 175.280 0.15 . 1 . . . . . 342 GLU C . 52340 1 125 . 1 . 1 47 47 GLU CA C 13 54.733 0.15 . 1 . . . . . 342 GLU CA . 52340 1 126 . 1 . 1 47 47 GLU CB C 13 34.081 0.15 . 1 . . . . . 342 GLU CB . 52340 1 127 . 1 . 1 47 47 GLU CG C 13 37.830 0.15 . 1 . . . . . 342 GLU CG . 52340 1 128 . 1 . 1 47 47 GLU CD C 13 180.435 0.15 . 1 . . . . . 342 GLU CD . 52340 1 129 . 1 . 1 47 47 GLU N N 15 124.355 0.3 . 1 . . . . . 342 GLU N . 52340 1 130 . 1 . 1 50 50 ASP C C 13 174.509 0.15 . 1 . . . . . 345 ASP C . 52340 1 131 . 1 . 1 50 50 ASP CA C 13 54.562 0.15 . 1 . . . . . 345 ASP CA . 52340 1 132 . 1 . 1 50 50 ASP CB C 13 42.945 0.15 . 1 . . . . . 345 ASP CB . 52340 1 133 . 1 . 1 50 50 ASP CG C 13 180.042 0.15 . 1 . . . . . 345 ASP CG . 52340 1 134 . 1 . 1 50 50 ASP N N 15 127.571 0.3 . 1 . . . . . 345 ASP N . 52340 1 135 . 1 . 1 51 51 PHE C C 13 175.593 0.15 . 1 . . . . . 346 PHE C . 52340 1 136 . 1 . 1 51 51 PHE CA C 13 51.736 0.15 . 1 . . . . . 346 PHE CA . 52340 1 137 . 1 . 1 51 51 PHE CB C 13 41.501 0.15 . 1 . . . . . 346 PHE CB . 52340 1 138 . 1 . 1 51 51 PHE CD1 C 13 136.596 0.15 . 1 . . . . . 346 PHE CD1 . 52340 1 139 . 1 . 1 51 51 PHE CZ C 13 129.200 0.15 . 1 . . . . . 346 PHE CZ . 52340 1 140 . 1 . 1 51 51 PHE N N 15 123.842 0.3 . 1 . . . . . 346 PHE N . 52340 1 141 . 1 . 1 53 53 ASP C C 13 174.127 0.15 . 1 . . . . . 348 ASP C . 52340 1 142 . 1 . 1 53 53 ASP CA C 13 54.256 0.15 . 1 . . . . . 348 ASP CA . 52340 1 143 . 1 . 1 53 53 ASP CB C 13 37.630 0.15 . 1 . . . . . 348 ASP CB . 52340 1 144 . 1 . 1 53 53 ASP CG C 13 181.904 0.15 . 1 . . . . . 348 ASP CG . 52340 1 145 . 1 . 1 53 53 ASP N N 15 119.726 0.3 . 1 . . . . . 348 ASP N . 52340 1 146 . 1 . 1 54 54 ARG C C 13 174.685 0.15 . 1 . . . . . 349 ARG C . 52340 1 147 . 1 . 1 54 54 ARG CA C 13 57.492 0.15 . 1 . . . . . 349 ARG CA . 52340 1 148 . 1 . 1 54 54 ARG CB C 13 27.980 0.15 . 1 . . . . . 349 ARG CB . 52340 1 149 . 1 . 1 54 54 ARG CG C 13 26.461 0.15 . 1 . . . . . 349 ARG CG . 52340 1 150 . 1 . 1 54 54 ARG N N 15 117.818 0.3 . 1 . . . . . 349 ARG N . 52340 1 151 . 1 . 1 55 55 VAL C C 13 174.160 0.15 . 1 . . . . . 350 VAL C . 52340 1 152 . 1 . 1 55 55 VAL CA C 13 60.228 0.15 . 1 . . . . . 350 VAL CA . 52340 1 153 . 1 . 1 55 55 VAL CB C 13 36.474 0.15 . 1 . . . . . 350 VAL CB . 52340 1 154 . 1 . 1 55 55 VAL CG1 C 13 21.701 0.15 . 1 . . . . . 350 VAL CG1 . 52340 1 155 . 1 . 1 55 55 VAL N N 15 120.749 0.3 . 1 . . . . . 350 VAL N . 52340 1 156 . 1 . 1 56 56 GLN C C 13 174.186 0.15 . 1 . . . . . 351 GLN C . 52340 1 157 . 1 . 1 56 56 GLN CA C 13 54.239 0.15 . 1 . . . . . 351 GLN CA . 52340 1 158 . 1 . 1 56 56 GLN CB C 13 34.152 0.15 . 1 . . . . . 351 GLN CB . 52340 1 159 . 1 . 1 56 56 GLN CD C 13 179.662 0.15 . 1 . . . . . 351 GLN CD . 52340 1 160 . 1 . 1 56 56 GLN N N 15 127.591 0.3 . 1 . . . . . 351 GLN N . 52340 1 161 . 1 . 1 56 56 GLN NE2 N 15 112.842 0.3 . 1 . . . . . 351 GLN NE2 . 52340 1 162 . 1 . 1 57 57 SER C C 13 173.320 0.15 . 1 . . . . . 352 SER C . 52340 1 163 . 1 . 1 57 57 SER CA C 13 55.595 0.15 . 1 . . . . . 352 SER CA . 52340 1 164 . 1 . 1 57 57 SER CB C 13 64.900 0.15 . 1 . . . . . 352 SER CB . 52340 1 165 . 1 . 1 57 57 SER N N 15 117.860 0.3 . 1 . . . . . 352 SER N . 52340 1 166 . 1 . 1 58 58 LYS C C 13 176.172 0.15 . 1 . . . . . 353 LYS C . 52340 1 167 . 1 . 1 58 58 LYS CA C 13 55.895 0.15 . 1 . . . . . 353 LYS CA . 52340 1 168 . 1 . 1 58 58 LYS CB C 13 36.337 0.15 . 1 . . . . . 353 LYS CB . 52340 1 169 . 1 . 1 58 58 LYS CG C 13 25.528 0.15 . 1 . . . . . 353 LYS CG . 52340 1 170 . 1 . 1 58 58 LYS CD C 13 30.341 0.15 . 1 . . . . . 353 LYS CD . 52340 1 171 . 1 . 1 58 58 LYS N N 15 132.325 0.3 . 1 . . . . . 353 LYS N . 52340 1 172 . 1 . 1 59 59 ILE C C 13 176.658 0.15 . 1 . . . . . 354 ILE C . 52340 1 173 . 1 . 1 59 59 ILE CA C 13 60.489 0.15 . 1 . . . . . 354 ILE CA . 52340 1 174 . 1 . 1 59 59 ILE CB C 13 43.356 0.15 . 1 . . . . . 354 ILE CB . 52340 1 175 . 1 . 1 59 59 ILE CG1 C 13 29.431 0.15 . 1 . . . . . 354 ILE CG1 . 52340 1 176 . 1 . 1 59 59 ILE CG2 C 13 18.553 0.15 . 1 . . . . . 354 ILE CG2 . 52340 1 177 . 1 . 1 59 59 ILE CD1 C 13 14.687 0.15 . 1 . . . . . 354 ILE CD1 . 52340 1 178 . 1 . 1 59 59 ILE N N 15 127.931 0.3 . 1 . . . . . 354 ILE N . 52340 1 179 . 1 . 1 60 60 GLY C C 13 170.277 0.15 . 1 . . . . . 355 GLY C . 52340 1 180 . 1 . 1 60 60 GLY CA C 13 48.373 0.15 . 1 . . . . . 355 GLY CA . 52340 1 181 . 1 . 1 60 60 GLY N N 15 117.319 0.3 . 1 . . . . . 355 GLY N . 52340 1 182 . 1 . 1 61 61 SER C C 13 173.141 0.15 . 1 . . . . . 356 SER C . 52340 1 183 . 1 . 1 61 61 SER CA C 13 56.293 0.15 . 1 . . . . . 356 SER CA . 52340 1 184 . 1 . 1 61 61 SER CB C 13 66.385 0.15 . 1 . . . . . 356 SER CB . 52340 1 185 . 1 . 1 61 61 SER N N 15 118.629 0.3 . 1 . . . . . 356 SER N . 52340 1 186 . 1 . 1 67 67 HIS C C 13 173.837 0.15 . 1 . . . . . 362 HIS C . 52340 1 187 . 1 . 1 68 68 VAL C C 13 169.201 0.15 . 1 . . . . . 363 VAL C . 52340 1 188 . 1 . 1 68 68 VAL CA C 13 58.283 0.15 . 1 . . . . . 363 VAL CA . 52340 1 189 . 1 . 1 68 68 VAL CB C 13 34.487 0.15 . 1 . . . . . 363 VAL CB . 52340 1 190 . 1 . 1 68 68 VAL CG1 C 13 23.180 0.15 . 2 . . . . . 363 VAL CG1 . 52340 1 191 . 1 . 1 68 68 VAL CG2 C 13 20.824 0.15 . 2 . . . . . 363 VAL CG2 . 52340 1 192 . 1 . 1 68 68 VAL N N 15 126.831 0.3 . 1 . . . . . 363 VAL N . 52340 1 193 . 1 . 1 69 69 PRO C C 13 177.982 0.15 . 1 . . . . . 364 PRO C . 52340 1 194 . 1 . 1 69 69 PRO CA C 13 60.083 0.15 . 1 . . . . . 364 PRO CA . 52340 1 195 . 1 . 1 69 69 PRO CB C 13 32.872 0.15 . 1 . . . . . 364 PRO CB . 52340 1 196 . 1 . 1 69 69 PRO CG C 13 28.041 0.15 . 1 . . . . . 364 PRO CG . 52340 1 197 . 1 . 1 69 69 PRO CD C 13 46.941 0.15 . 1 . . . . . 364 PRO CD . 52340 1 198 . 1 . 1 69 69 PRO N N 15 131.301 0.3 . 1 . . . . . 364 PRO N . 52340 1 199 . 1 . 1 70 70 GLY C C 13 174.482 0.15 . 1 . . . . . 365 GLY C . 52340 1 200 . 1 . 1 70 70 GLY CA C 13 47.936 0.15 . 1 . . . . . 365 GLY CA . 52340 1 201 . 1 . 1 70 70 GLY N N 15 109.368 0.3 . 1 . . . . . 365 GLY N . 52340 1 202 . 1 . 1 71 71 GLY C C 13 174.972 0.15 . 1 . . . . . 366 GLY C . 52340 1 203 . 1 . 1 71 71 GLY CA C 13 45.844 0.15 . 1 . . . . . 366 GLY CA . 52340 1 204 . 1 . 1 71 71 GLY N N 15 105.658 0.3 . 1 . . . . . 366 GLY N . 52340 1 205 . 1 . 1 72 72 GLY C C 13 174.253 0.15 . 1 . . . . . 367 GLY C . 52340 1 206 . 1 . 1 72 72 GLY CA C 13 47.081 0.15 . 1 . . . . . 367 GLY CA . 52340 1 207 . 1 . 1 72 72 GLY N N 15 112.892 0.3 . 1 . . . . . 367 GLY N . 52340 1 208 . 1 . 1 73 73 ASN C C 13 175.199 0.15 . 1 . . . . . 368 ASN C . 52340 1 209 . 1 . 1 73 73 ASN CA C 13 52.968 0.15 . 1 . . . . . 368 ASN CA . 52340 1 210 . 1 . 1 73 73 ASN CB C 13 40.920 0.15 . 1 . . . . . 368 ASN CB . 52340 1 211 . 1 . 1 73 73 ASN N N 15 117.679 0.3 . 1 . . . . . 368 ASN N . 52340 1 212 . 1 . 1 77 77 GLU C C 13 175.066 0.15 . 1 . . . . . 372 GLU C . 52340 1 213 . 1 . 1 77 77 GLU CA C 13 53.662 0.15 . 1 . . . . . 372 GLU CA . 52340 1 214 . 1 . 1 77 77 GLU CB C 13 35.690 0.15 . 1 . . . . . 372 GLU CB . 52340 1 215 . 1 . 1 77 77 GLU CD C 13 188.710 0.15 . 1 . . . . . 372 GLU CD . 52340 1 216 . 1 . 1 78 78 THR C C 13 172.209 0.15 . 1 . . . . . 373 THR C . 52340 1 217 . 1 . 1 78 78 THR CA C 13 59.173 0.15 . 1 . . . . . 373 THR CA . 52340 1 218 . 1 . 1 78 78 THR CB C 13 70.707 0.15 . 1 . . . . . 373 THR CB . 52340 1 219 . 1 . 1 78 78 THR CG2 C 13 20.917 0.15 . 1 . . . . . 373 THR CG2 . 52340 1 220 . 1 . 1 78 78 THR N N 15 110.208 0.3 . 1 . . . . . 373 THR N . 52340 1 221 . 1 . 1 79 79 HIS C C 13 176.668 0.15 . 1 . . . . . 374 HIS C . 52340 1 222 . 1 . 1 79 79 HIS CA C 13 56.753 0.15 . 1 . . . . . 374 HIS CA . 52340 1 223 . 1 . 1 79 79 HIS CB C 13 37.231 0.15 . 1 . . . . . 374 HIS CB . 52340 1 224 . 1 . 1 79 79 HIS CD2 C 13 115.010 0.15 . 1 . . . . . 374 HIS CD2 . 52340 1 225 . 1 . 1 79 79 HIS CE1 C 13 139.406 0.15 . 1 . . . . . 374 HIS CE1 . 52340 1 226 . 1 . 1 79 79 HIS N N 15 122.317 0.3 . 1 . . . . . 374 HIS N . 52340 1 227 . 1 . 1 80 80 LYS C C 13 171.364 0.15 . 1 . . . . . 375 LYS C . 52340 1 228 . 1 . 1 80 80 LYS CA C 13 56.385 0.15 . 1 . . . . . 375 LYS CA . 52340 1 229 . 1 . 1 80 80 LYS CB C 13 36.759 0.15 . 1 . . . . . 375 LYS CB . 52340 1 230 . 1 . 1 80 80 LYS CG C 13 24.483 0.15 . 1 . . . . . 375 LYS CG . 52340 1 231 . 1 . 1 80 80 LYS CD C 13 31.473 0.15 . 1 . . . . . 375 LYS CD . 52340 1 232 . 1 . 1 80 80 LYS CE C 13 43.144 0.15 . 1 . . . . . 375 LYS CE . 52340 1 233 . 1 . 1 80 80 LYS N N 15 115.022 0.3 . 1 . . . . . 375 LYS N . 52340 1 234 . 1 . 1 81 81 LEU C C 13 176.113 0.15 . 1 . . . . . 376 LEU C . 52340 1 235 . 1 . 1 81 81 LEU CA C 13 53.086 0.15 . 1 . . . . . 376 LEU CA . 52340 1 236 . 1 . 1 81 81 LEU CB C 13 44.408 0.15 . 1 . . . . . 376 LEU CB . 52340 1 237 . 1 . 1 81 81 LEU CG C 13 27.882 0.15 . 1 . . . . . 376 LEU CG . 52340 1 238 . 1 . 1 81 81 LEU CD1 C 13 26.371 0.15 . 2 . . . . . 376 LEU CD1 . 52340 1 239 . 1 . 1 81 81 LEU CD2 C 13 25.407 0.15 . 2 . . . . . 376 LEU CD2 . 52340 1 240 . 1 . 1 81 81 LEU N N 15 126.050 0.3 . 1 . . . . . 376 LEU N . 52340 1 241 . 1 . 1 82 82 THR C C 13 172.680 0.15 . 1 . . . . . 377 THR C . 52340 1 242 . 1 . 1 82 82 THR CA C 13 57.706 0.15 . 1 . . . . . 377 THR CA . 52340 1 243 . 1 . 1 82 82 THR CB C 13 73.122 0.15 . 1 . . . . . 377 THR CB . 52340 1 244 . 1 . 1 82 82 THR CG2 C 13 23.664 0.15 . 1 . . . . . 377 THR CG2 . 52340 1 245 . 1 . 1 82 82 THR N N 15 111.570 0.3 . 1 . . . . . 377 THR N . 52340 1 246 . 1 . 1 83 83 PHE C C 13 176.026 0.15 . 1 . . . . . 378 PHE C . 52340 1 247 . 1 . 1 83 83 PHE CA C 13 56.630 0.15 . 1 . . . . . 378 PHE CA . 52340 1 248 . 1 . 1 83 83 PHE CB C 13 41.406 0.15 . 1 . . . . . 378 PHE CB . 52340 1 249 . 1 . 1 83 83 PHE CG C 13 139.083 0.15 . 1 . . . . . 378 PHE CG . 52340 1 250 . 1 . 1 83 83 PHE CD1 C 13 133.134 0.15 . 1 . . . . . 378 PHE CD1 . 52340 1 251 . 1 . 1 83 83 PHE CE1 C 13 131.044 0.15 . 1 . . . . . 378 PHE CE1 . 52340 1 252 . 1 . 1 83 83 PHE N N 15 119.480 0.3 . 1 . . . . . 378 PHE N . 52340 1 253 . 1 . 1 84 84 ARG C C 13 173.323 0.15 . 1 . . . . . 379 ARG C . 52340 1 254 . 1 . 1 84 84 ARG CA C 13 58.395 0.15 . 1 . . . . . 379 ARG CA . 52340 1 255 . 1 . 1 84 84 ARG CB C 13 28.016 0.15 . 1 . . . . . 379 ARG CB . 52340 1 256 . 1 . 1 84 84 ARG CG C 13 25.794 0.15 . 1 . . . . . 379 ARG CG . 52340 1 257 . 1 . 1 84 84 ARG CD C 13 30.573 0.15 . 1 . . . . . 379 ARG CD . 52340 1 258 . 1 . 1 84 84 ARG N N 15 123.829 0.3 . 1 . . . . . 379 ARG N . 52340 1 259 . 1 . 1 85 85 GLU C C 13 177.228 0.15 . 1 . . . . . 380 GLU C . 52340 1 260 . 1 . 1 85 85 GLU CA C 13 56.829 0.15 . 1 . . . . . 380 GLU CA . 52340 1 261 . 1 . 1 85 85 GLU CB C 13 29.841 0.15 . 1 . . . . . 380 GLU CB . 52340 1 262 . 1 . 1 85 85 GLU CG C 13 34.259 0.15 . 1 . . . . . 380 GLU CG . 52340 1 263 . 1 . 1 85 85 GLU CD C 13 184.453 0.15 . 1 . . . . . 380 GLU CD . 52340 1 264 . 1 . 1 85 85 GLU N N 15 122.683 0.3 . 1 . . . . . 380 GLU N . 52340 1 265 . 1 . 1 86 86 ASN C C 13 174.593 0.15 . 1 . . . . . 381 ASN C . 52340 1 266 . 1 . 1 86 86 ASN CA C 13 54.626 0.15 . 1 . . . . . 381 ASN CA . 52340 1 267 . 1 . 1 86 86 ASN CB C 13 37.961 0.15 . 1 . . . . . 381 ASN CB . 52340 1 268 . 1 . 1 86 86 ASN CG C 13 179.251 0.15 . 1 . . . . . 381 ASN CG . 52340 1 269 . 1 . 1 86 86 ASN N N 15 122.076 0.3 . 1 . . . . . 381 ASN N . 52340 1 270 . 1 . 1 87 87 ALA C C 13 177.340 0.15 . 1 . . . . . 382 ALA C . 52340 1 271 . 1 . 1 87 87 ALA CA C 13 52.916 0.15 . 1 . . . . . 382 ALA CA . 52340 1 272 . 1 . 1 87 87 ALA CB C 13 19.607 0.15 . 1 . . . . . 382 ALA CB . 52340 1 273 . 1 . 1 87 87 ALA N N 15 123.479 0.3 . 1 . . . . . 382 ALA N . 52340 1 274 . 1 . 1 88 88 LYS C C 13 174.686 0.15 . 1 . . . . . 383 LYS C . 52340 1 275 . 1 . 1 88 88 LYS CA C 13 55.079 0.15 . 1 . . . . . 383 LYS CA . 52340 1 276 . 1 . 1 88 88 LYS CB C 13 37.824 0.15 . 1 . . . . . 383 LYS CB . 52340 1 277 . 1 . 1 88 88 LYS CG C 13 25.605 0.15 . 1 . . . . . 383 LYS CG . 52340 1 278 . 1 . 1 88 88 LYS CD C 13 30.549 0.15 . 1 . . . . . 383 LYS CD . 52340 1 279 . 1 . 1 88 88 LYS CE C 13 42.324 0.15 . 1 . . . . . 383 LYS CE . 52340 1 280 . 1 . 1 88 88 LYS N N 15 118.775 0.3 . 1 . . . . . 383 LYS N . 52340 1 stop_ save_