data_52979 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52979 _Entry.Title ; Backbone 1H, 13C and 15N chemical shift assignment for human E3 ubiquitin-protein ligase SH3RF1 intrinsically disordered region (315-380) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-03-24 _Entry.Accession_date 2025-03-24 _Entry.Last_release_date 2025-03-24 _Entry.Original_release_date 2025-03-24 _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 Lenette Kjaer . F. . . 52979 2 Luiza Bessa . M. . . 52979 3 Elise Delaforge . . . . 52979 4 Malene Jensen . R. . . 52979 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52979 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 185 52979 '15N chemical shifts' 59 52979 '1H chemical shifts' 59 52979 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 . . 2025-11-05 . original BMRB . 52979 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52978 'Backbone assignment for human E3 ubiquitin-protein ligase SH3RF1 intrinsically disordered region (260-445)' 52979 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52979 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Hierarchical folding-upon-binding of an intrinsically disordered protein ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature Communications' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lenette Kjaer . F. . . 52979 1 2 Luiza Bessa . M. . . 52979 1 3 Elise Delaforge . . . . 52979 1 4 Malene Jensen . R. . . 52979 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52979 _Assembly.ID 1 _Assembly.Name 'POSH 315-380' _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 'POSH 315-380' 1 $entity_1 . . yes native no no . . . 52979 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52979 _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 ; GHMWSQASQNRHSMEISPPV LISSSNPTAAARISELSGLS CSAPSQVHISTTGLIVTPPP SSPVTTGPSF ; _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 70 _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 . _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 UNP Q7Z6J0 . . . . . . . . . . . . . . . . 52979 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 1 311 GLY . 52979 1 2 312 HIS . 52979 1 3 313 MET . 52979 1 4 314 TRP . 52979 1 5 315 SER . 52979 1 6 316 GLN . 52979 1 7 317 ALA . 52979 1 8 318 SER . 52979 1 9 319 GLN . 52979 1 10 320 ASN . 52979 1 11 321 ARG . 52979 1 12 322 HIS . 52979 1 13 323 SER . 52979 1 14 324 MET . 52979 1 15 325 GLU . 52979 1 16 326 ILE . 52979 1 17 327 SER . 52979 1 18 328 PRO . 52979 1 19 329 PRO . 52979 1 20 330 VAL . 52979 1 21 331 LEU . 52979 1 22 332 ILE . 52979 1 23 333 SER . 52979 1 24 334 SER . 52979 1 25 335 SER . 52979 1 26 336 ASN . 52979 1 27 337 PRO . 52979 1 28 338 THR . 52979 1 29 339 ALA . 52979 1 30 340 ALA . 52979 1 31 341 ALA . 52979 1 32 342 ARG . 52979 1 33 343 ILE . 52979 1 34 344 SER . 52979 1 35 345 GLU . 52979 1 36 346 LEU . 52979 1 37 347 SER . 52979 1 38 348 GLY . 52979 1 39 349 LEU . 52979 1 40 350 SER . 52979 1 41 351 CYS . 52979 1 42 352 SER . 52979 1 43 353 ALA . 52979 1 44 354 PRO . 52979 1 45 355 SER . 52979 1 46 356 GLN . 52979 1 47 357 VAL . 52979 1 48 358 HIS . 52979 1 49 359 ILE . 52979 1 50 360 SER . 52979 1 51 361 THR . 52979 1 52 362 THR . 52979 1 53 363 GLY . 52979 1 54 364 LEU . 52979 1 55 365 ILE . 52979 1 56 366 VAL . 52979 1 57 367 THR . 52979 1 58 368 PRO . 52979 1 59 369 PRO . 52979 1 60 370 PRO . 52979 1 61 371 SER . 52979 1 62 372 SER . 52979 1 63 373 PRO . 52979 1 64 374 VAL . 52979 1 65 375 THR . 52979 1 66 376 THR . 52979 1 67 377 GLY . 52979 1 68 378 PRO . 52979 1 69 379 SER . 52979 1 70 380 PHE . 52979 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 52979 1 . HIS 2 2 52979 1 . MET 3 3 52979 1 . TRP 4 4 52979 1 . SER 5 5 52979 1 . GLN 6 6 52979 1 . ALA 7 7 52979 1 . SER 8 8 52979 1 . GLN 9 9 52979 1 . ASN 10 10 52979 1 . ARG 11 11 52979 1 . HIS 12 12 52979 1 . SER 13 13 52979 1 . MET 14 14 52979 1 . GLU 15 15 52979 1 . ILE 16 16 52979 1 . SER 17 17 52979 1 . PRO 18 18 52979 1 . PRO 19 19 52979 1 . VAL 20 20 52979 1 . LEU 21 21 52979 1 . ILE 22 22 52979 1 . SER 23 23 52979 1 . SER 24 24 52979 1 . SER 25 25 52979 1 . ASN 26 26 52979 1 . PRO 27 27 52979 1 . THR 28 28 52979 1 . ALA 29 29 52979 1 . ALA 30 30 52979 1 . ALA 31 31 52979 1 . ARG 32 32 52979 1 . ILE 33 33 52979 1 . SER 34 34 52979 1 . GLU 35 35 52979 1 . LEU 36 36 52979 1 . SER 37 37 52979 1 . GLY 38 38 52979 1 . LEU 39 39 52979 1 . SER 40 40 52979 1 . CYS 41 41 52979 1 . SER 42 42 52979 1 . ALA 43 43 52979 1 . PRO 44 44 52979 1 . SER 45 45 52979 1 . GLN 46 46 52979 1 . VAL 47 47 52979 1 . HIS 48 48 52979 1 . ILE 49 49 52979 1 . SER 50 50 52979 1 . THR 51 51 52979 1 . THR 52 52 52979 1 . GLY 53 53 52979 1 . LEU 54 54 52979 1 . ILE 55 55 52979 1 . VAL 56 56 52979 1 . THR 57 57 52979 1 . PRO 58 58 52979 1 . PRO 59 59 52979 1 . PRO 60 60 52979 1 . SER 61 61 52979 1 . SER 62 62 52979 1 . PRO 63 63 52979 1 . VAL 64 64 52979 1 . THR 65 65 52979 1 . THR 66 66 52979 1 . GLY 67 67 52979 1 . PRO 68 68 52979 1 . SER 69 69 52979 1 . PHE 70 70 52979 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 52979 _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 . . . . . . . . . . . . . 52979 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 52979 _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 . . . plasmid . . pEsprit . . 'See PMID: 28470598 for details about this plasmid' 52979 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52979 _Sample.ID 1 _Sample.Name 'POSH 315-380' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'POSH 315-380' '[U-13C; U-15N]' . . 1 $entity_1 . . 500 . . uM . . . . 52979 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 52979 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52979 1 4 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 52979 1 5 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 52979 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 52979 _Sample_condition_list.ID 1 _Sample_condition_list.Name assignment _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.215 . M 52979 1 pH 6 . pH 52979 1 pressure 1 . atm 52979 1 temperature 298.15 . K 52979 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52979 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52979 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52979 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 52979 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52979 _Software.ID 3 _Software.Type . _Software.Name MARS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52979 3 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 52979 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 700 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 52979 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52979 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52979 1 3 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52979 1 4 '3D HNCOCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52979 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 52979 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'POSH 315-380' _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 water protons . . . . ppm 4.837 internal indirect 0.25146 . . . . . 52979 1 H 1 water protons . . . . ppm 4.837 internal direct 1 . . . . . 52979 1 N 15 water protons . . . . ppm 4.837 internal indirect 0.10134 . . . . . 52979 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 52979 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'POSH 315-380' _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' . . . 52979 1 2 '3D HNCO' . . . 52979 1 3 '3D HN(CO)CACB' . . . 52979 1 4 '3D HNCOCACB' . . . 52979 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 . . 52979 1 2 $software_2 . . 52979 1 3 $software_3 . . 52979 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 3 3 MET H H 1 8.404 . . . . . . . . 313 MET HN . 52979 1 2 . 1 . 1 3 3 MET C C 13 175.796 . . . . . . . . 313 MET CO . 52979 1 3 . 1 . 1 3 3 MET CA C 13 55.586 . . . . . . . . 313 MET CA . 52979 1 4 . 1 . 1 3 3 MET CB C 13 32.796 . . . . . . . . 313 MET CB . 52979 1 5 . 1 . 1 3 3 MET N N 15 121.817 . . . . . . . . 313 MET N . 52979 1 6 . 1 . 1 4 4 TRP H H 1 8.249 . . . . . . . . 314 TRP HN . 52979 1 7 . 1 . 1 4 4 TRP C C 13 176.219 . . . . . . . . 314 TRP CO . 52979 1 8 . 1 . 1 4 4 TRP CA C 13 57.328 . . . . . . . . 314 TRP CA . 52979 1 9 . 1 . 1 4 4 TRP CB C 13 29.624 . . . . . . . . 314 TRP CB . 52979 1 10 . 1 . 1 4 4 TRP N N 15 122.693 . . . . . . . . 314 TRP N . 52979 1 11 . 1 . 1 5 5 SER H H 1 8.090 . . . . . . . . 315 SER HN . 52979 1 12 . 1 . 1 5 5 SER C C 13 174.377 . . . . . . . . 315 SER CO . 52979 1 13 . 1 . 1 5 5 SER CA C 13 58.124 . . . . . . . . 315 SER CA . 52979 1 14 . 1 . 1 5 5 SER CB C 13 64.034 . . . . . . . . 315 SER CB . 52979 1 15 . 1 . 1 5 5 SER N N 15 117.391 . . . . . . . . 315 SER N . 52979 1 16 . 1 . 1 6 6 GLN H H 1 8.299 . . . . . . . . 316 GLN HN . 52979 1 17 . 1 . 1 6 6 GLN C C 13 176.114 . . . . . . . . 316 GLN CO . 52979 1 18 . 1 . 1 6 6 GLN CA C 13 56.395 . . . . . . . . 316 GLN CA . 52979 1 19 . 1 . 1 6 6 GLN CB C 13 29.253 . . . . . . . . 316 GLN CB . 52979 1 20 . 1 . 1 6 6 GLN N N 15 122.313 . . . . . . . . 316 GLN N . 52979 1 21 . 1 . 1 7 7 ALA H H 1 8.266 . . . . . . . . 317 ALA HN . 52979 1 22 . 1 . 1 7 7 ALA C C 13 178.217 . . . . . . . . 317 ALA CO . 52979 1 23 . 1 . 1 7 7 ALA CA C 13 53.081 . . . . . . . . 317 ALA CA . 52979 1 24 . 1 . 1 7 7 ALA CB C 13 19.052 . . . . . . . . 317 ALA CB . 52979 1 25 . 1 . 1 7 7 ALA N N 15 124.361 . . . . . . . . 317 ALA N . 52979 1 26 . 1 . 1 8 8 SER H H 1 8.164 . . . . . . . . 318 SER HN . 52979 1 27 . 1 . 1 8 8 SER C C 13 174.961 . . . . . . . . 318 SER CO . 52979 1 28 . 1 . 1 8 8 SER CA C 13 58.823 . . . . . . . . 318 SER CA . 52979 1 29 . 1 . 1 8 8 SER CB C 13 63.647 . . . . . . . . 318 SER CB . 52979 1 30 . 1 . 1 8 8 SER N N 15 114.502 . . . . . . . . 318 SER N . 52979 1 31 . 1 . 1 9 9 GLN H H 1 8.283 . . . . . . . . 319 GLN HN . 52979 1 32 . 1 . 1 9 9 GLN C C 13 175.855 . . . . . . . . 319 GLN CO . 52979 1 33 . 1 . 1 9 9 GLN CA C 13 56.238 . . . . . . . . 319 GLN CA . 52979 1 34 . 1 . 1 9 9 GLN CB C 13 29.253 . . . . . . . . 319 GLN CB . 52979 1 35 . 1 . 1 9 9 GLN N N 15 121.550 . . . . . . . . 319 GLN N . 52979 1 36 . 1 . 1 10 10 ASN H H 1 8.322 . . . . . . . . 320 ASN HN . 52979 1 37 . 1 . 1 10 10 ASN C C 13 175.287 . . . . . . . . 320 ASN CO . 52979 1 38 . 1 . 1 10 10 ASN CA C 13 53.339 . . . . . . . . 320 ASN CA . 52979 1 39 . 1 . 1 10 10 ASN CB C 13 38.746 . . . . . . . . 320 ASN CB . 52979 1 40 . 1 . 1 10 10 ASN N N 15 119.155 . . . . . . . . 320 ASN N . 52979 1 41 . 1 . 1 11 11 ARG H H 1 8.224 . . . . . . . . 321 ARG HN . 52979 1 42 . 1 . 1 11 11 ARG C C 13 176.328 . . . . . . . . 321 ARG CO . 52979 1 43 . 1 . 1 11 11 ARG CA C 13 56.515 . . . . . . . . 321 ARG CA . 52979 1 44 . 1 . 1 11 11 ARG CB C 13 30.545 . . . . . . . . 321 ARG CB . 52979 1 45 . 1 . 1 11 11 ARG N N 15 121.258 . . . . . . . . 321 ARG N . 52979 1 46 . 1 . 1 12 12 HIS H H 1 8.464 . . . . . . . . 322 HIS HN . 52979 1 47 . 1 . 1 12 12 HIS C C 13 174.920 . . . . . . . . 322 HIS CO . 52979 1 48 . 1 . 1 12 12 HIS CA C 13 55.815 . . . . . . . . 322 HIS CA . 52979 1 49 . 1 . 1 12 12 HIS CB C 13 29.344 . . . . . . . . 322 HIS CB . 52979 1 50 . 1 . 1 12 12 HIS N N 15 119.396 . . . . . . . . 322 HIS N . 52979 1 51 . 1 . 1 13 13 SER H H 1 8.273 . . . . . . . . 323 SER HN . 52979 1 52 . 1 . 1 13 13 SER C C 13 174.559 . . . . . . . . 323 SER CO . 52979 1 53 . 1 . 1 13 13 SER CA C 13 58.713 . . . . . . . . 323 SER CA . 52979 1 54 . 1 . 1 13 13 SER CB C 13 63.805 . . . . . . . . 323 SER CB . 52979 1 55 . 1 . 1 13 13 SER N N 15 116.697 . . . . . . . . 323 SER N . 52979 1 56 . 1 . 1 14 14 MET H H 1 8.404 . . . . . . . . 324 MET HN . 52979 1 57 . 1 . 1 14 14 MET C C 13 176.080 . . . . . . . . 324 MET CO . 52979 1 58 . 1 . 1 14 14 MET CA C 13 55.572 . . . . . . . . 324 MET CA . 52979 1 59 . 1 . 1 14 14 MET CB C 13 32.837 . . . . . . . . 324 MET CB . 52979 1 60 . 1 . 1 14 14 MET N N 15 121.817 . . . . . . . . 324 MET N . 52979 1 61 . 1 . 1 15 15 GLU H H 1 8.304 . . . . . . . . 325 GLU HN . 52979 1 62 . 1 . 1 15 15 GLU C C 13 176.224 . . . . . . . . 325 GLU CO . 52979 1 63 . 1 . 1 15 15 GLU CA C 13 56.432 . . . . . . . . 325 GLU CA . 52979 1 64 . 1 . 1 15 15 GLU CB C 13 30.248 . . . . . . . . 325 GLU CB . 52979 1 65 . 1 . 1 15 15 GLU N N 15 121.933 . . . . . . . . 325 GLU N . 52979 1 66 . 1 . 1 16 16 ILE H H 1 8.155 . . . . . . . . 326 ILE HN . 52979 1 67 . 1 . 1 16 16 ILE C C 13 176.108 . . . . . . . . 326 ILE CO . 52979 1 68 . 1 . 1 16 16 ILE CA C 13 60.918 . . . . . . . . 326 ILE CA . 52979 1 69 . 1 . 1 16 16 ILE CB C 13 38.872 . . . . . . . . 326 ILE CB . 52979 1 70 . 1 . 1 16 16 ILE N N 15 121.864 . . . . . . . . 326 ILE N . 52979 1 71 . 1 . 1 17 17 SER H H 1 8.378 . . . . . . . . 327 SER HN . 52979 1 72 . 1 . 1 17 17 SER CA C 13 56.334 . . . . . . . . 327 SER CA . 52979 1 73 . 1 . 1 17 17 SER CB C 13 63.199 . . . . . . . . 327 SER CB . 52979 1 74 . 1 . 1 17 17 SER N N 15 121.570 . . . . . . . . 327 SER N . 52979 1 75 . 1 . 1 19 19 PRO C C 13 176.740 . . . . . . . . 329 PRO CO . 52979 1 76 . 1 . 1 19 19 PRO CA C 13 63.014 . . . . . . . . 329 PRO CA . 52979 1 77 . 1 . 1 19 19 PRO CB C 13 32.014 . . . . . . . . 329 PRO CB . 52979 1 78 . 1 . 1 20 20 VAL H H 1 8.166 . . . . . . . . 330 VAL HN . 52979 1 79 . 1 . 1 20 20 VAL C C 13 175.972 . . . . . . . . 330 VAL CO . 52979 1 80 . 1 . 1 20 20 VAL CA C 13 62.284 . . . . . . . . 330 VAL CA . 52979 1 81 . 1 . 1 20 20 VAL CB C 13 32.771 . . . . . . . . 330 VAL CB . 52979 1 82 . 1 . 1 20 20 VAL N N 15 120.588 . . . . . . . . 330 VAL N . 52979 1 83 . 1 . 1 21 21 LEU H H 1 8.320 . . . . . . . . 331 LEU HN . 52979 1 84 . 1 . 1 21 21 LEU C C 13 177.004 . . . . . . . . 331 LEU CO . 52979 1 85 . 1 . 1 21 21 LEU CA C 13 54.966 . . . . . . . . 331 LEU CA . 52979 1 86 . 1 . 1 21 21 LEU CB C 13 42.492 . . . . . . . . 331 LEU CB . 52979 1 87 . 1 . 1 21 21 LEU N N 15 126.701 . . . . . . . . 331 LEU N . 52979 1 88 . 1 . 1 22 22 ILE H H 1 8.204 . . . . . . . . 332 ILE HN . 52979 1 89 . 1 . 1 22 22 ILE C C 13 176.230 . . . . . . . . 332 ILE CO . 52979 1 90 . 1 . 1 22 22 ILE CA C 13 60.944 . . . . . . . . 332 ILE CA . 52979 1 91 . 1 . 1 22 22 ILE CB C 13 38.722 . . . . . . . . 332 ILE CB . 52979 1 92 . 1 . 1 22 22 ILE N N 15 122.873 . . . . . . . . 332 ILE N . 52979 1 93 . 1 . 1 23 23 SER H H 1 8.396 . . . . . . . . 333 SER HN . 52979 1 94 . 1 . 1 23 23 SER C C 13 174.675 . . . . . . . . 333 SER CO . 52979 1 95 . 1 . 1 23 23 SER CA C 13 58.168 . . . . . . . . 333 SER CA . 52979 1 96 . 1 . 1 23 23 SER CB C 13 63.924 . . . . . . . . 333 SER CB . 52979 1 97 . 1 . 1 23 23 SER N N 15 120.045 . . . . . . . . 333 SER N . 52979 1 98 . 1 . 1 24 24 SER H H 1 8.378 . . . . . . . . 334 SER HN . 52979 1 99 . 1 . 1 24 24 SER C C 13 174.555 . . . . . . . . 334 SER CO . 52979 1 100 . 1 . 1 24 24 SER CA C 13 58.451 . . . . . . . . 334 SER CA . 52979 1 101 . 1 . 1 24 24 SER CB C 13 63.859 . . . . . . . . 334 SER CB . 52979 1 102 . 1 . 1 24 24 SER N N 15 118.075 . . . . . . . . 334 SER N . 52979 1 103 . 1 . 1 25 25 SER H H 1 8.299 . . . . . . . . 335 SER HN . 52979 1 104 . 1 . 1 25 25 SER C C 13 173.864 . . . . . . . . 335 SER CO . 52979 1 105 . 1 . 1 25 25 SER CA C 13 58.407 . . . . . . . . 335 SER CA . 52979 1 106 . 1 . 1 25 25 SER CB C 13 63.795 . . . . . . . . 335 SER CB . 52979 1 107 . 1 . 1 25 25 SER N N 15 117.358 . . . . . . . . 335 SER N . 52979 1 108 . 1 . 1 26 26 ASN H H 1 8.332 . . . . . . . . 336 ASN HN . 52979 1 109 . 1 . 1 26 26 ASN CA C 13 51.445 . . . . . . . . 336 ASN CA . 52979 1 110 . 1 . 1 26 26 ASN CB C 13 38.893 . . . . . . . . 336 ASN CB . 52979 1 111 . 1 . 1 26 26 ASN N N 15 121.148 . . . . . . . . 336 ASN N . 52979 1 112 . 1 . 1 27 27 PRO C C 13 177.532 . . . . . . . . 337 PRO CO . 52979 1 113 . 1 . 1 27 27 PRO CA C 13 63.860 . . . . . . . . 337 PRO CA . 52979 1 114 . 1 . 1 27 27 PRO CB C 13 32.188 . . . . . . . . 337 PRO CB . 52979 1 115 . 1 . 1 28 28 THR H H 1 8.133 . . . . . . . . 338 THR HN . 52979 1 116 . 1 . 1 28 28 THR C C 13 174.701 . . . . . . . . 338 THR CO . 52979 1 117 . 1 . 1 28 28 THR CA C 13 62.310 . . . . . . . . 338 THR CA . 52979 1 118 . 1 . 1 28 28 THR CB C 13 69.642 . . . . . . . . 338 THR CB . 52979 1 119 . 1 . 1 28 28 THR N N 15 113.429 . . . . . . . . 338 THR N . 52979 1 120 . 1 . 1 29 29 ALA H H 1 8.093 . . . . . . . . 339 ALA HN . 52979 1 121 . 1 . 1 29 29 ALA C C 13 177.839 . . . . . . . . 339 ALA CO . 52979 1 122 . 1 . 1 29 29 ALA CA C 13 52.973 . . . . . . . . 339 ALA CA . 52979 1 123 . 1 . 1 29 29 ALA CB C 13 19.102 . . . . . . . . 339 ALA CB . 52979 1 124 . 1 . 1 29 29 ALA N N 15 125.980 . . . . . . . . 339 ALA N . 52979 1 125 . 1 . 1 30 30 ALA H H 1 8.151 . . . . . . . . 340 ALA HN . 52979 1 126 . 1 . 1 30 30 ALA C C 13 177.905 . . . . . . . . 340 ALA CO . 52979 1 127 . 1 . 1 30 30 ALA CA C 13 52.839 . . . . . . . . 340 ALA CA . 52979 1 128 . 1 . 1 30 30 ALA CB C 13 19.081 . . . . . . . . 340 ALA CB . 52979 1 129 . 1 . 1 30 30 ALA N N 15 122.639 . . . . . . . . 340 ALA N . 52979 1 130 . 1 . 1 31 31 ALA H H 1 8.108 . . . . . . . . 341 ALA HN . 52979 1 131 . 1 . 1 31 31 ALA C C 13 177.996 . . . . . . . . 341 ALA CO . 52979 1 132 . 1 . 1 31 31 ALA CA C 13 52.779 . . . . . . . . 341 ALA CA . 52979 1 133 . 1 . 1 31 31 ALA CB C 13 19.124 . . . . . . . . 341 ALA CB . 52979 1 134 . 1 . 1 31 31 ALA N N 15 122.677 . . . . . . . . 341 ALA N . 52979 1 135 . 1 . 1 32 32 ARG H H 1 8.160 . . . . . . . . 342 ARG HN . 52979 1 136 . 1 . 1 32 32 ARG C C 13 176.709 . . . . . . . . 342 ARG CO . 52979 1 137 . 1 . 1 32 32 ARG CA C 13 56.242 . . . . . . . . 342 ARG CA . 52979 1 138 . 1 . 1 32 32 ARG CB C 13 30.573 . . . . . . . . 342 ARG CB . 52979 1 139 . 1 . 1 32 32 ARG N N 15 120.013 . . . . . . . . 342 ARG N . 52979 1 140 . 1 . 1 33 33 ILE H H 1 8.124 . . . . . . . . 343 ILE HN . 52979 1 141 . 1 . 1 33 33 ILE C C 13 176.783 . . . . . . . . 343 ILE CO . 52979 1 142 . 1 . 1 33 33 ILE CA C 13 61.796 . . . . . . . . 343 ILE CA . 52979 1 143 . 1 . 1 33 33 ILE CB C 13 38.362 . . . . . . . . 343 ILE CB . 52979 1 144 . 1 . 1 33 33 ILE N N 15 121.703 . . . . . . . . 343 ILE N . 52979 1 145 . 1 . 1 34 34 SER H H 1 8.313 . . . . . . . . 344 SER HN . 52979 1 146 . 1 . 1 34 34 SER C C 13 175.001 . . . . . . . . 344 SER CO . 52979 1 147 . 1 . 1 34 34 SER CA C 13 58.894 . . . . . . . . 344 SER CA . 52979 1 148 . 1 . 1 34 34 SER CB C 13 63.725 . . . . . . . . 344 SER CB . 52979 1 149 . 1 . 1 34 34 SER N N 15 118.926 . . . . . . . . 344 SER N . 52979 1 150 . 1 . 1 35 35 GLU H H 1 8.425 . . . . . . . . 345 GLU HN . 52979 1 151 . 1 . 1 35 35 GLU C C 13 176.909 . . . . . . . . 345 GLU CO . 52979 1 152 . 1 . 1 35 35 GLU CA C 13 57.137 . . . . . . . . 345 GLU CA . 52979 1 153 . 1 . 1 35 35 GLU CB C 13 30.069 . . . . . . . . 345 GLU CB . 52979 1 154 . 1 . 1 35 35 GLU N N 15 123.027 . . . . . . . . 345 GLU N . 52979 1 155 . 1 . 1 36 36 LEU H H 1 8.171 . . . . . . . . 346 LEU HN . 52979 1 156 . 1 . 1 36 36 LEU C C 13 177.795 . . . . . . . . 346 LEU CO . 52979 1 157 . 1 . 1 36 36 LEU CA C 13 55.524 . . . . . . . . 346 LEU CA . 52979 1 158 . 1 . 1 36 36 LEU CB C 13 42.189 . . . . . . . . 346 LEU CB . 52979 1 159 . 1 . 1 36 36 LEU N N 15 121.816 . . . . . . . . 346 LEU N . 52979 1 160 . 1 . 1 37 37 SER H H 1 8.175 . . . . . . . . 347 SER HN . 52979 1 161 . 1 . 1 37 37 SER C C 13 175.229 . . . . . . . . 347 SER CO . 52979 1 162 . 1 . 1 37 37 SER CA C 13 58.910 . . . . . . . . 347 SER CA . 52979 1 163 . 1 . 1 37 37 SER CB C 13 63.872 . . . . . . . . 347 SER CB . 52979 1 164 . 1 . 1 37 37 SER N N 15 115.829 . . . . . . . . 347 SER N . 52979 1 165 . 1 . 1 38 38 GLY H H 1 8.339 . . . . . . . . 348 GLY HN . 52979 1 166 . 1 . 1 38 38 GLY C C 13 174.337 . . . . . . . . 348 GLY CO . 52979 1 167 . 1 . 1 38 38 GLY CA C 13 45.550 . . . . . . . . 348 GLY CA . 52979 1 168 . 1 . 1 38 38 GLY N N 15 110.506 . . . . . . . . 348 GLY N . 52979 1 169 . 1 . 1 39 39 LEU H H 1 8.013 . . . . . . . . 349 LEU HN . 52979 1 170 . 1 . 1 39 39 LEU C C 13 176.959 . . . . . . . . 349 LEU CO . 52979 1 171 . 1 . 1 39 39 LEU CA C 13 55.296 . . . . . . . . 349 LEU CA . 52979 1 172 . 1 . 1 39 39 LEU CB C 13 42.530 . . . . . . . . 349 LEU CB . 52979 1 173 . 1 . 1 39 39 LEU N N 15 121.301 . . . . . . . . 349 LEU N . 52979 1 174 . 1 . 1 40 40 SER H H 1 8.326 . . . . . . . . 350 SER HN . 52979 1 175 . 1 . 1 40 40 SER C C 13 174.606 . . . . . . . . 350 SER CO . 52979 1 176 . 1 . 1 40 40 SER CA C 13 58.451 . . . . . . . . 350 SER CA . 52979 1 177 . 1 . 1 40 40 SER CB C 13 63.772 . . . . . . . . 350 SER CB . 52979 1 178 . 1 . 1 40 40 SER N N 15 116.199 . . . . . . . . 350 SER N . 52979 1 179 . 1 . 1 41 41 CYS H H 1 8.327 . . . . . . . . 351 CYS HN . 52979 1 180 . 1 . 1 41 41 CYS C C 13 174.466 . . . . . . . . 351 CYS CO . 52979 1 181 . 1 . 1 41 41 CYS CA C 13 58.381 . . . . . . . . 351 CYS CA . 52979 1 182 . 1 . 1 41 41 CYS CB C 13 28.186 . . . . . . . . 351 CYS CB . 52979 1 183 . 1 . 1 41 41 CYS N N 15 120.746 . . . . . . . . 351 CYS N . 52979 1 184 . 1 . 1 42 42 SER H H 1 8.345 . . . . . . . . 352 SER HN . 52979 1 185 . 1 . 1 42 42 SER C C 13 173.698 . . . . . . . . 352 SER CO . 52979 1 186 . 1 . 1 42 42 SER CA C 13 58.238 . . . . . . . . 352 SER CA . 52979 1 187 . 1 . 1 42 42 SER CB C 13 63.896 . . . . . . . . 352 SER CB . 52979 1 188 . 1 . 1 42 42 SER N N 15 118.146 . . . . . . . . 352 SER N . 52979 1 189 . 1 . 1 43 43 ALA H H 1 8.237 . . . . . . . . 353 ALA HN . 52979 1 190 . 1 . 1 43 43 ALA CA C 13 50.731 . . . . . . . . 353 ALA CA . 52979 1 191 . 1 . 1 43 43 ALA CB C 13 18.332 . . . . . . . . 353 ALA CB . 52979 1 192 . 1 . 1 43 43 ALA N N 15 126.982 . . . . . . . . 353 ALA N . 52979 1 193 . 1 . 1 44 44 PRO C C 13 177.130 . . . . . . . . 354 PRO CO . 52979 1 194 . 1 . 1 44 44 PRO CA C 13 63.451 . . . . . . . . 354 PRO CA . 52979 1 195 . 1 . 1 44 44 PRO CB C 13 32.085 . . . . . . . . 354 PRO CB . 52979 1 196 . 1 . 1 45 45 SER H H 1 8.345 . . . . . . . . 355 SER HN . 52979 1 197 . 1 . 1 45 45 SER C C 13 174.731 . . . . . . . . 355 SER CO . 52979 1 198 . 1 . 1 45 45 SER CA C 13 58.491 . . . . . . . . 355 SER CA . 52979 1 199 . 1 . 1 45 45 SER CB C 13 63.745 . . . . . . . . 355 SER CB . 52979 1 200 . 1 . 1 45 45 SER N N 15 115.444 . . . . . . . . 355 SER N . 52979 1 201 . 1 . 1 46 46 GLN H H 1 8.376 . . . . . . . . 356 GLN HN . 52979 1 202 . 1 . 1 46 46 GLN C C 13 175.740 . . . . . . . . 356 GLN CO . 52979 1 203 . 1 . 1 46 46 GLN CA C 13 55.732 . . . . . . . . 356 GLN CA . 52979 1 204 . 1 . 1 46 46 GLN CB C 13 29.609 . . . . . . . . 356 GLN CB . 52979 1 205 . 1 . 1 46 46 GLN N N 15 122.082 . . . . . . . . 356 GLN N . 52979 1 206 . 1 . 1 47 47 VAL H H 1 8.038 . . . . . . . . 357 VAL HN . 52979 1 207 . 1 . 1 47 47 VAL C C 13 175.742 . . . . . . . . 357 VAL CO . 52979 1 208 . 1 . 1 47 47 VAL CA C 13 62.439 . . . . . . . . 357 VAL CA . 52979 1 209 . 1 . 1 47 47 VAL CB C 13 32.774 . . . . . . . . 357 VAL CB . 52979 1 210 . 1 . 1 47 47 VAL N N 15 120.800 . . . . . . . . 357 VAL N . 52979 1 211 . 1 . 1 48 48 HIS H H 1 8.576 . . . . . . . . 358 HIS HN . 52979 1 212 . 1 . 1 48 48 HIS C C 13 174.319 . . . . . . . . 358 HIS CO . 52979 1 213 . 1 . 1 48 48 HIS CA C 13 55.307 . . . . . . . . 358 HIS CA . 52979 1 214 . 1 . 1 48 48 HIS CB C 13 29.641 . . . . . . . . 358 HIS CB . 52979 1 215 . 1 . 1 48 48 HIS N N 15 123.156 . . . . . . . . 358 HIS N . 52979 1 216 . 1 . 1 49 49 ILE H H 1 8.241 . . . . . . . . 359 ILE HN . 52979 1 217 . 1 . 1 49 49 ILE C C 13 176.102 . . . . . . . . 359 ILE CO . 52979 1 218 . 1 . 1 49 49 ILE CA C 13 60.989 . . . . . . . . 359 ILE CA . 52979 1 219 . 1 . 1 49 49 ILE CB C 13 38.951 . . . . . . . . 359 ILE CB . 52979 1 220 . 1 . 1 49 49 ILE N N 15 123.474 . . . . . . . . 359 ILE N . 52979 1 221 . 1 . 1 50 50 SER H H 1 8.542 . . . . . . . . 360 SER HN . 52979 1 222 . 1 . 1 50 50 SER C C 13 175.129 . . . . . . . . 360 SER CO . 52979 1 223 . 1 . 1 50 50 SER CA C 13 58.135 . . . . . . . . 360 SER CA . 52979 1 224 . 1 . 1 50 50 SER CB C 13 64.006 . . . . . . . . 360 SER CB . 52979 1 225 . 1 . 1 50 50 SER N N 15 120.333 . . . . . . . . 360 SER N . 52979 1 226 . 1 . 1 51 51 THR H H 1 8.365 . . . . . . . . 361 THR HN . 52979 1 227 . 1 . 1 51 51 THR C C 13 175.025 . . . . . . . . 361 THR CO . 52979 1 228 . 1 . 1 51 51 THR CA C 13 62.076 . . . . . . . . 361 THR CA . 52979 1 229 . 1 . 1 51 51 THR CB C 13 69.534 . . . . . . . . 361 THR CB . 52979 1 230 . 1 . 1 51 51 THR N N 15 116.060 . . . . . . . . 361 THR N . 52979 1 231 . 1 . 1 52 52 THR H H 1 8.099 . . . . . . . . 362 THR HN . 52979 1 232 . 1 . 1 52 52 THR C C 13 175.120 . . . . . . . . 362 THR CO . 52979 1 233 . 1 . 1 52 52 THR CA C 13 62.198 . . . . . . . . 362 THR CA . 52979 1 234 . 1 . 1 52 52 THR CB C 13 69.747 . . . . . . . . 362 THR CB . 52979 1 235 . 1 . 1 52 52 THR N N 15 115.240 . . . . . . . . 362 THR N . 52979 1 236 . 1 . 1 53 53 GLY H H 1 8.345 . . . . . . . . 363 GLY HN . 52979 1 237 . 1 . 1 53 53 GLY C C 13 173.729 . . . . . . . . 363 GLY CO . 52979 1 238 . 1 . 1 53 53 GLY CA C 13 45.280 . . . . . . . . 363 GLY CA . 52979 1 239 . 1 . 1 53 53 GLY N N 15 111.203 . . . . . . . . 363 GLY N . 52979 1 240 . 1 . 1 54 54 LEU H H 1 7.972 . . . . . . . . 364 LEU HN . 52979 1 241 . 1 . 1 54 54 LEU C C 13 177.005 . . . . . . . . 364 LEU CO . 52979 1 242 . 1 . 1 54 54 LEU CA C 13 55.139 . . . . . . . . 364 LEU CA . 52979 1 243 . 1 . 1 54 54 LEU CB C 13 42.492 . . . . . . . . 364 LEU CB . 52979 1 244 . 1 . 1 54 54 LEU N N 15 121.675 . . . . . . . . 364 LEU N . 52979 1 245 . 1 . 1 55 55 ILE H H 1 8.217 . . . . . . . . 365 ILE HN . 52979 1 246 . 1 . 1 55 55 ILE C C 13 176.117 . . . . . . . . 365 ILE CO . 52979 1 247 . 1 . 1 55 55 ILE CA C 13 60.892 . . . . . . . . 365 ILE CA . 52979 1 248 . 1 . 1 55 55 ILE CB C 13 38.475 . . . . . . . . 365 ILE CB . 52979 1 249 . 1 . 1 55 55 ILE N N 15 123.189 . . . . . . . . 365 ILE N . 52979 1 250 . 1 . 1 56 56 VAL H H 1 8.320 . . . . . . . . 366 VAL HN . 52979 1 251 . 1 . 1 56 56 VAL C C 13 175.952 . . . . . . . . 366 VAL CO . 52979 1 252 . 1 . 1 56 56 VAL CA C 13 61.973 . . . . . . . . 366 VAL CA . 52979 1 253 . 1 . 1 56 56 VAL CB C 13 32.945 . . . . . . . . 366 VAL CB . 52979 1 254 . 1 . 1 56 56 VAL N N 15 125.894 . . . . . . . . 366 VAL N . 52979 1 255 . 1 . 1 57 57 THR H H 1 8.328 . . . . . . . . 367 THR HN . 52979 1 256 . 1 . 1 57 57 THR CA C 13 59.675 . . . . . . . . 367 THR CA . 52979 1 257 . 1 . 1 57 57 THR CB C 13 69.682 . . . . . . . . 367 THR CB . 52979 1 258 . 1 . 1 57 57 THR N N 15 121.980 . . . . . . . . 367 THR N . 52979 1 259 . 1 . 1 60 60 PRO C C 13 177.018 . . . . . . . . 370 PRO CO . 52979 1 260 . 1 . 1 60 60 PRO CA C 13 63.032 . . . . . . . . 370 PRO CA . 52979 1 261 . 1 . 1 60 60 PRO CB C 13 32.060 . . . . . . . . 370 PRO CB . 52979 1 262 . 1 . 1 61 61 SER H H 1 8.373 . . . . . . . . 371 SER HN . 52979 1 263 . 1 . 1 61 61 SER C C 13 174.281 . . . . . . . . 371 SER CO . 52979 1 264 . 1 . 1 61 61 SER CA C 13 58.265 . . . . . . . . 371 SER CA . 52979 1 265 . 1 . 1 61 61 SER CB C 13 63.907 . . . . . . . . 371 SER CB . 52979 1 266 . 1 . 1 61 61 SER N N 15 116.005 . . . . . . . . 371 SER N . 52979 1 267 . 1 . 1 62 62 SER H H 1 8.271 . . . . . . . . 372 SER HN . 52979 1 268 . 1 . 1 62 62 SER CA C 13 56.363 . . . . . . . . 372 SER CA . 52979 1 269 . 1 . 1 62 62 SER CB C 13 63.418 . . . . . . . . 372 SER CB . 52979 1 270 . 1 . 1 62 62 SER N N 15 118.648 . . . . . . . . 372 SER N . 52979 1 271 . 1 . 1 63 63 PRO C C 13 176.881 . . . . . . . . 373 PRO CO . 52979 1 272 . 1 . 1 63 63 PRO CA C 13 63.279 . . . . . . . . 373 PRO CA . 52979 1 273 . 1 . 1 63 63 PRO CB C 13 32.140 . . . . . . . . 373 PRO CB . 52979 1 274 . 1 . 1 64 64 VAL H H 1 8.257 . . . . . . . . 374 VAL HN . 52979 1 275 . 1 . 1 64 64 VAL C C 13 176.633 . . . . . . . . 374 VAL CO . 52979 1 276 . 1 . 1 64 64 VAL CA C 13 62.437 . . . . . . . . 374 VAL CA . 52979 1 277 . 1 . 1 64 64 VAL CB C 13 32.740 . . . . . . . . 374 VAL CB . 52979 1 278 . 1 . 1 64 64 VAL N N 15 120.405 . . . . . . . . 374 VAL N . 52979 1 279 . 1 . 1 65 65 THR H H 1 8.280 . . . . . . . . 375 THR HN . 52979 1 280 . 1 . 1 65 65 THR C C 13 174.576 . . . . . . . . 375 THR CO . 52979 1 281 . 1 . 1 65 65 THR CA C 13 61.521 . . . . . . . . 375 THR CA . 52979 1 282 . 1 . 1 65 65 THR CB C 13 69.861 . . . . . . . . 375 THR CB . 52979 1 283 . 1 . 1 65 65 THR N N 15 117.949 . . . . . . . . 375 THR N . 52979 1 284 . 1 . 1 66 66 THR H H 1 8.141 . . . . . . . . 376 THR HN . 52979 1 285 . 1 . 1 66 66 THR C C 13 174.613 . . . . . . . . 376 THR CO . 52979 1 286 . 1 . 1 66 66 THR CA C 13 61.610 . . . . . . . . 376 THR CA . 52979 1 287 . 1 . 1 66 66 THR CB C 13 69.953 . . . . . . . . 376 THR CB . 52979 1 288 . 1 . 1 66 66 THR N N 15 115.954 . . . . . . . . 376 THR N . 52979 1 289 . 1 . 1 67 67 GLY H H 1 8.241 . . . . . . . . 377 GLY HN . 52979 1 290 . 1 . 1 67 67 GLY CA C 13 44.584 . . . . . . . . 377 GLY CA . 52979 1 291 . 1 . 1 67 67 GLY N N 15 111.414 . . . . . . . . 377 GLY N . 52979 1 292 . 1 . 1 68 68 PRO C C 13 177.709 . . . . . . . . 378 PRO CO . 52979 1 293 . 1 . 1 68 68 PRO CA C 13 63.130 . . . . . . . . 378 PRO CA . 52979 1 294 . 1 . 1 68 68 PRO CB C 13 32.277 . . . . . . . . 378 PRO CB . 52979 1 295 . 1 . 1 69 69 SER H H 1 8.323 . . . . . . . . 379 SER HN . 52979 1 296 . 1 . 1 69 69 SER C C 13 173.162 . . . . . . . . 379 SER CO . 52979 1 297 . 1 . 1 69 69 SER CA C 13 58.293 . . . . . . . . 379 SER CA . 52979 1 298 . 1 . 1 69 69 SER CB C 13 63.910 . . . . . . . . 379 SER CB . 52979 1 299 . 1 . 1 69 69 SER N N 15 116.344 . . . . . . . . 379 SER N . 52979 1 300 . 1 . 1 70 70 PHE H H 1 7.819 . . . . . . . . 380 PHE HN . 52979 1 301 . 1 . 1 70 70 PHE CA C 13 59.054 . . . . . . . . 380 PHE CA . 52979 1 302 . 1 . 1 70 70 PHE CB C 13 40.361 . . . . . . . . 380 PHE CB . 52979 1 303 . 1 . 1 70 70 PHE N N 15 126.520 . . . . . . . . 380 PHE N . 52979 1 stop_ save_