data_28039 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28039 _Entry.Title ; Backbone and CB Chemical Shift Assignments for the hSpt5-KOW5 Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-11 _Entry.Accession_date 2019-11-11 _Entry.Last_release_date 2019-11-11 _Entry.Original_release_date 2019-11-11 _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 Philipp Zuber . K. . . 28039 2 Kristian Schweimer . . . . 28039 3 Stefan Knauer . H. . . 28039 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Chair of Biopolymers; University of Bayreuth' . 28039 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28039 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 160 28039 '15N chemical shifts' 54 28039 '1H chemical shifts' 54 28039 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 . . 2023-01-09 . original BMRB . 28039 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28040 'MjSpt5-KOW monomer' 28039 BMRB 28041 'VcRfaH monomer' 28039 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28039 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36255050 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural and thermodynamic analyses of the beta-to-alpha transformation in RfaH reveal principles of fold-switching proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Elife _Citation.Journal_name_full . _Citation.Journal_volume 11 _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 e76630 _Citation.Page_last e76630 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Philipp Zuber . K. . . 28039 1 2 Tina Daviter . . . . 28039 1 3 Ramona Heissmann . . . . 28039 1 4 Ulrike Persau . . . . 28039 1 5 Kristian Schweimer . . . . 28039 1 6 Stefan Knauer . H. . . 28039 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28039 _Assembly.ID 1 _Assembly.Name 'hSpt5-KOW5 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 6400 _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 'monomer 1' 1 $hSpt5-KOW5 A . yes native no no . . . 28039 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hSpt5-KOW5 _Entity.Sf_category entity _Entity.Sf_framecode hSpt5-KOW5 _Entity.Entry_ID 28039 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hSpt5-KOW5 _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 ; GAMGRRDNELIGQTVRISQG PYKGYIGVVKDATESTARVE LHSTCQTISVDRQRLTTVG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-3 result from an engineered TEV-protease cleavage site; residues 3 -5 correspond to residues 699-754 of hSpt5' _Entity.Ambiguous_conformational_states yes _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 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'KOW5 domain' _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 . yes UNP O00267 . hSpt5 . . . . . . . . . . . . . . 28039 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 1 696 GLY . 28039 1 2 697 ALA . 28039 1 3 698 MET . 28039 1 4 699 GLY . 28039 1 5 700 ARG . 28039 1 6 701 ARG . 28039 1 7 702 ASP . 28039 1 8 703 ASN . 28039 1 9 704 GLU . 28039 1 10 705 LEU . 28039 1 11 706 ILE . 28039 1 12 707 GLY . 28039 1 13 708 GLN . 28039 1 14 709 THR . 28039 1 15 710 VAL . 28039 1 16 711 ARG . 28039 1 17 712 ILE . 28039 1 18 713 SER . 28039 1 19 714 GLN . 28039 1 20 715 GLY . 28039 1 21 716 PRO . 28039 1 22 717 TYR . 28039 1 23 718 LYS . 28039 1 24 719 GLY . 28039 1 25 720 TYR . 28039 1 26 721 ILE . 28039 1 27 722 GLY . 28039 1 28 723 VAL . 28039 1 29 724 VAL . 28039 1 30 725 LYS . 28039 1 31 726 ASP . 28039 1 32 727 ALA . 28039 1 33 728 THR . 28039 1 34 729 GLU . 28039 1 35 730 SER . 28039 1 36 731 THR . 28039 1 37 732 ALA . 28039 1 38 733 ARG . 28039 1 39 734 VAL . 28039 1 40 735 GLU . 28039 1 41 736 LEU . 28039 1 42 737 HIS . 28039 1 43 738 SER . 28039 1 44 739 THR . 28039 1 45 740 CYS . 28039 1 46 741 GLN . 28039 1 47 742 THR . 28039 1 48 743 ILE . 28039 1 49 744 SER . 28039 1 50 745 VAL . 28039 1 51 746 ASP . 28039 1 52 747 ARG . 28039 1 53 748 GLN . 28039 1 54 749 ARG . 28039 1 55 750 LEU . 28039 1 56 751 THR . 28039 1 57 752 THR . 28039 1 58 753 VAL . 28039 1 59 754 GLY . 28039 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 28039 1 . ALA 2 2 28039 1 . MET 3 3 28039 1 . GLY 4 4 28039 1 . ARG 5 5 28039 1 . ARG 6 6 28039 1 . ASP 7 7 28039 1 . ASN 8 8 28039 1 . GLU 9 9 28039 1 . LEU 10 10 28039 1 . ILE 11 11 28039 1 . GLY 12 12 28039 1 . GLN 13 13 28039 1 . THR 14 14 28039 1 . VAL 15 15 28039 1 . ARG 16 16 28039 1 . ILE 17 17 28039 1 . SER 18 18 28039 1 . GLN 19 19 28039 1 . GLY 20 20 28039 1 . PRO 21 21 28039 1 . TYR 22 22 28039 1 . LYS 23 23 28039 1 . GLY 24 24 28039 1 . TYR 25 25 28039 1 . ILE 26 26 28039 1 . GLY 27 27 28039 1 . VAL 28 28 28039 1 . VAL 29 29 28039 1 . LYS 30 30 28039 1 . ASP 31 31 28039 1 . ALA 32 32 28039 1 . THR 33 33 28039 1 . GLU 34 34 28039 1 . SER 35 35 28039 1 . THR 36 36 28039 1 . ALA 37 37 28039 1 . ARG 38 38 28039 1 . VAL 39 39 28039 1 . GLU 40 40 28039 1 . LEU 41 41 28039 1 . HIS 42 42 28039 1 . SER 43 43 28039 1 . THR 44 44 28039 1 . CYS 45 45 28039 1 . GLN 46 46 28039 1 . THR 47 47 28039 1 . ILE 48 48 28039 1 . SER 49 49 28039 1 . VAL 50 50 28039 1 . ASP 51 51 28039 1 . ARG 52 52 28039 1 . GLN 53 53 28039 1 . ARG 54 54 28039 1 . LEU 55 55 28039 1 . THR 56 56 28039 1 . THR 57 57 28039 1 . VAL 58 58 28039 1 . GLY 59 59 28039 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 28039 _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 $hSpt5-KOW5 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . supt5h . 28039 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 28039 _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 $hSpt5-KOW5 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli B 'BL21 (DE3)' . . . . pETGb1a . . . 28039 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28039 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 hSpt5-KOW5 '[U-99% 13C; U-99% 15N]' . . 1 $hSpt5-KOW5 . . 0.85 . . mM . . . . 28039 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 28039 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 28039 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 28039 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 28039 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.139 . M 28039 1 pH 6.5 . pH 28039 1 pressure 1 . atm 28039 1 temperature 298 . K 28039 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRViewJ _Software.Sf_category software _Software.Sf_framecode NMRViewJ _Software.Entry_ID 28039 _Software.ID 1 _Software.Type . _Software.Name NMRViewJ _Software.Version v9.2.0-b2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 28039 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 28039 1 'data analysis' . 28039 1 'peak picking' . 28039 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28039 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 'v3.5 pl5' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28039 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 28039 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 28039 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 28039 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 28039 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 28039 _Experiment_list.ID 1 _Experiment_list.Details 'HNCACB, CBCA(CO)NH and C(CO)NH were recorded using Non-Uniform Sampling (NUS), all other experiments were sampled conventionally' 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 $spectrometer_1 . . . . . . . . . . . . . . . . . 28039 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28039 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28039 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28039 1 5 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28039 1 6 '2D 1H-13C ctHSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28039 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 28039 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 28039 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 28039 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 28039 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 28039 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.20 _Assigned_chem_shift_list.Chem_shift_15N_err 0.20 _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' . . . 28039 1 2 '3D HNCO' . . . 28039 1 3 '3D HNCACB' . . . 28039 1 4 '3D CBCA(CO)NH' . . . 28039 1 5 '3D C(CO)NH' . . . 28039 1 6 '2D 1H-13C ctHSQC' . . . 28039 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 $NMRViewJ . . 28039 1 2 $TOPSPIN . . 28039 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 2 2 ALA C C 13 177.93 0.20 . 1 . . . . . 697 ALA C . 28039 1 2 . 1 . 1 2 2 ALA CA C 13 52.68 0.20 . 1 . . . . . 697 ALA CA . 28039 1 3 . 1 . 1 2 2 ALA CB C 13 19.44 0.20 . 1 . . . . . 697 ALA CB . 28039 1 4 . 1 . 1 3 3 MET H H 1 8.60 0.03 . 1 . . . . . 698 MET H . 28039 1 5 . 1 . 1 3 3 MET C C 13 176.81 0.20 . 1 . . . . . 698 MET C . 28039 1 6 . 1 . 1 3 3 MET CA C 13 55.70 0.20 . 1 . . . . . 698 MET CA . 28039 1 7 . 1 . 1 3 3 MET CB C 13 32.77 0.20 . 1 . . . . . 698 MET CB . 28039 1 8 . 1 . 1 3 3 MET N N 15 119.80 0.20 . 1 . . . . . 698 MET N . 28039 1 9 . 1 . 1 4 4 GLY H H 1 8.51 0.03 . 1 . . . . . 699 GLY H . 28039 1 10 . 1 . 1 4 4 GLY C C 13 173.99 0.20 . 1 . . . . . 699 GLY C . 28039 1 11 . 1 . 1 4 4 GLY CA C 13 45.34 0.20 . 1 . . . . . 699 GLY CA . 28039 1 12 . 1 . 1 4 4 GLY N N 15 110.35 0.20 . 1 . . . . . 699 GLY N . 28039 1 13 . 1 . 1 5 5 ARG H H 1 8.29 0.03 . 1 . . . . . 700 ARG H . 28039 1 14 . 1 . 1 5 5 ARG C C 13 176.54 0.20 . 1 . . . . . 700 ARG C . 28039 1 15 . 1 . 1 5 5 ARG CA C 13 56.24 0.20 . 1 . . . . . 700 ARG CA . 28039 1 16 . 1 . 1 5 5 ARG CB C 13 31.13 0.20 . 1 . . . . . 700 ARG CB . 28039 1 17 . 1 . 1 5 5 ARG N N 15 121.05 0.20 . 1 . . . . . 700 ARG N . 28039 1 18 . 1 . 1 6 6 ARG H H 1 8.58 0.03 . 1 . . . . . 701 ARG H . 28039 1 19 . 1 . 1 6 6 ARG C C 13 176.38 0.20 . 1 . . . . . 701 ARG C . 28039 1 20 . 1 . 1 6 6 ARG CA C 13 56.17 0.20 . 1 . . . . . 701 ARG CA . 28039 1 21 . 1 . 1 6 6 ARG CB C 13 30.91 0.20 . 1 . . . . . 701 ARG CB . 28039 1 22 . 1 . 1 6 6 ARG N N 15 122.81 0.20 . 1 . . . . . 701 ARG N . 28039 1 23 . 1 . 1 7 7 ASP H H 1 8.35 0.03 . 1 . . . . . 702 ASP H . 28039 1 24 . 1 . 1 7 7 ASP C C 13 176.08 0.20 . 1 . . . . . 702 ASP C . 28039 1 25 . 1 . 1 7 7 ASP CA C 13 54.59 0.20 . 1 . . . . . 702 ASP CA . 28039 1 26 . 1 . 1 7 7 ASP CB C 13 40.95 0.20 . 1 . . . . . 702 ASP CB . 28039 1 27 . 1 . 1 7 7 ASP N N 15 121.68 0.20 . 1 . . . . . 702 ASP N . 28039 1 28 . 1 . 1 8 8 ASN H H 1 8.33 0.03 . 1 . . . . . 703 ASN H . 28039 1 29 . 1 . 1 8 8 ASN C C 13 176.06 0.20 . 1 . . . . . 703 ASN C . 28039 1 30 . 1 . 1 8 8 ASN CA C 13 54.23 0.20 . 1 . . . . . 703 ASN CA . 28039 1 31 . 1 . 1 8 8 ASN CB C 13 39.04 0.20 . 1 . . . . . 703 ASN CB . 28039 1 32 . 1 . 1 8 8 ASN N N 15 118.28 0.20 . 1 . . . . . 703 ASN N . 28039 1 33 . 1 . 1 9 9 GLU H H 1 8.40 0.03 . 1 . . . . . 704 GLU H . 28039 1 34 . 1 . 1 9 9 GLU C C 13 176.45 0.20 . 1 . . . . . 704 GLU C . 28039 1 35 . 1 . 1 9 9 GLU CA C 13 57.89 0.20 . 1 . . . . . 704 GLU CA . 28039 1 36 . 1 . 1 9 9 GLU CB C 13 29.78 0.20 . 1 . . . . . 704 GLU CB . 28039 1 37 . 1 . 1 9 9 GLU N N 15 121.42 0.20 . 1 . . . . . 704 GLU N . 28039 1 38 . 1 . 1 10 10 LEU H H 1 7.93 0.03 . 1 . . . . . 705 LEU H . 28039 1 39 . 1 . 1 10 10 LEU C C 13 177.22 0.20 . 1 . . . . . 705 LEU C . 28039 1 40 . 1 . 1 10 10 LEU CA C 13 55.86 0.20 . 1 . . . . . 705 LEU CA . 28039 1 41 . 1 . 1 10 10 LEU CB C 13 43.85 0.20 . 1 . . . . . 705 LEU CB . 28039 1 42 . 1 . 1 10 10 LEU N N 15 120.43 0.20 . 1 . . . . . 705 LEU N . 28039 1 43 . 1 . 1 11 11 ILE H H 1 7.48 0.03 . 1 . . . . . 706 ILE H . 28039 1 44 . 1 . 1 11 11 ILE C C 13 177.34 0.20 . 1 . . . . . 706 ILE C . 28039 1 45 . 1 . 1 11 11 ILE CA C 13 64.43 0.20 . 1 . . . . . 706 ILE CA . 28039 1 46 . 1 . 1 11 11 ILE CB C 13 36.88 0.20 . 1 . . . . . 706 ILE CB . 28039 1 47 . 1 . 1 11 11 ILE N N 15 116.69 0.20 . 1 . . . . . 706 ILE N . 28039 1 48 . 1 . 1 12 12 GLY H H 1 9.02 0.03 . 1 . . . . . 707 GLY H . 28039 1 49 . 1 . 1 12 12 GLY C C 13 174.79 0.20 . 1 . . . . . 707 GLY C . 28039 1 50 . 1 . 1 12 12 GLY CA C 13 44.81 0.20 . 1 . . . . . 707 GLY CA . 28039 1 51 . 1 . 1 12 12 GLY N N 15 115.57 0.20 . 1 . . . . . 707 GLY N . 28039 1 52 . 1 . 1 13 13 GLN H H 1 8.21 0.03 . 1 . . . . . 708 GLN H . 28039 1 53 . 1 . 1 13 13 GLN C C 13 175.84 0.20 . 1 . . . . . 708 GLN C . 28039 1 54 . 1 . 1 13 13 GLN CA C 13 56.30 0.20 . 1 . . . . . 708 GLN CA . 28039 1 55 . 1 . 1 13 13 GLN CB C 13 29.05 0.20 . 1 . . . . . 708 GLN CB . 28039 1 56 . 1 . 1 13 13 GLN N N 15 119.75 0.20 . 1 . . . . . 708 GLN N . 28039 1 57 . 1 . 1 14 14 THR H H 1 8.82 0.03 . 1 . . . . . 709 THR H . 28039 1 58 . 1 . 1 14 14 THR C C 13 174.49 0.20 . 1 . . . . . 709 THR C . 28039 1 59 . 1 . 1 14 14 THR CA C 13 63.08 0.20 . 1 . . . . . 709 THR CA . 28039 1 60 . 1 . 1 14 14 THR CB C 13 68.92 0.20 . 1 . . . . . 709 THR CB . 28039 1 61 . 1 . 1 14 14 THR N N 15 119.84 0.20 . 1 . . . . . 709 THR N . 28039 1 62 . 1 . 1 15 15 VAL H H 1 9.28 0.03 . 1 . . . . . 710 VAL H . 28039 1 63 . 1 . 1 15 15 VAL C C 13 172.76 0.20 . 1 . . . . . 710 VAL C . 28039 1 64 . 1 . 1 15 15 VAL CA C 13 58.40 0.20 . 1 . . . . . 710 VAL CA . 28039 1 65 . 1 . 1 15 15 VAL CB C 13 36.31 0.20 . 1 . . . . . 710 VAL CB . 28039 1 66 . 1 . 1 15 15 VAL N N 15 118.95 0.20 . 1 . . . . . 710 VAL N . 28039 1 67 . 1 . 1 16 16 ARG H H 1 8.90 0.03 . 1 . . . . . 711 ARG H . 28039 1 68 . 1 . 1 16 16 ARG C C 13 175.95 0.20 . 1 . . . . . 711 ARG C . 28039 1 69 . 1 . 1 16 16 ARG CA C 13 53.59 0.20 . 1 . . . . . 711 ARG CA . 28039 1 70 . 1 . 1 16 16 ARG CB C 13 33.74 0.20 . 1 . . . . . 711 ARG CB . 28039 1 71 . 1 . 1 16 16 ARG N N 15 119.91 0.20 . 1 . . . . . 711 ARG N . 28039 1 72 . 1 . 1 17 17 ILE H H 1 8.45 0.03 . 1 . . . . . 712 ILE H . 28039 1 73 . 1 . 1 17 17 ILE C C 13 178.26 0.20 . 1 . . . . . 712 ILE C . 28039 1 74 . 1 . 1 17 17 ILE CA C 13 61.50 0.20 . 1 . . . . . 712 ILE CA . 28039 1 75 . 1 . 1 17 17 ILE CB C 13 36.46 0.20 . 1 . . . . . 712 ILE CB . 28039 1 76 . 1 . 1 17 17 ILE N N 15 127.26 0.20 . 1 . . . . . 712 ILE N . 28039 1 77 . 1 . 1 18 18 SER H H 1 9.33 0.03 . 1 . . . . . 713 SER H . 28039 1 78 . 1 . 1 18 18 SER C C 13 174.41 0.20 . 1 . . . . . 713 SER C . 28039 1 79 . 1 . 1 18 18 SER CA C 13 59.67 0.20 . 1 . . . . . 713 SER CA . 28039 1 80 . 1 . 1 18 18 SER CB C 13 65.15 0.20 . 1 . . . . . 713 SER CB . 28039 1 81 . 1 . 1 18 18 SER N N 15 123.76 0.20 . 1 . . . . . 713 SER N . 28039 1 82 . 1 . 1 19 19 GLN H H 1 7.31 0.03 . 1 . . . . . 714 GLN H . 28039 1 83 . 1 . 1 19 19 GLN C C 13 174.46 0.20 . 1 . . . . . 714 GLN C . 28039 1 84 . 1 . 1 19 19 GLN CA C 13 55.39 0.20 . 1 . . . . . 714 GLN CA . 28039 1 85 . 1 . 1 19 19 GLN CB C 13 33.90 0.20 . 1 . . . . . 714 GLN CB . 28039 1 86 . 1 . 1 19 19 GLN N N 15 117.90 0.20 . 1 . . . . . 714 GLN N . 28039 1 87 . 1 . 1 20 20 GLY H H 1 9.01 0.03 . 1 . . . . . 715 GLY H . 28039 1 88 . 1 . 1 20 20 GLY CA C 13 44.93 0.20 . 1 . . . . . 715 GLY CA . 28039 1 89 . 1 . 1 20 20 GLY N N 15 110.70 0.20 . 1 . . . . . 715 GLY N . 28039 1 90 . 1 . 1 23 23 LYS C C 13 177.96 0.20 . 1 . . . . . 718 LYS C . 28039 1 91 . 1 . 1 23 23 LYS CA C 13 58.58 0.20 . 1 . . . . . 718 LYS CA . 28039 1 92 . 1 . 1 23 23 LYS CB C 13 32.37 0.20 . 1 . . . . . 718 LYS CB . 28039 1 93 . 1 . 1 24 24 GLY H H 1 9.33 0.03 . 1 . . . . . 719 GLY H . 28039 1 94 . 1 . 1 24 24 GLY C C 13 174.63 0.20 . 1 . . . . . 719 GLY C . 28039 1 95 . 1 . 1 24 24 GLY CA C 13 45.22 0.20 . 1 . . . . . 719 GLY CA . 28039 1 96 . 1 . 1 24 24 GLY N N 15 114.70 0.20 . 1 . . . . . 719 GLY N . 28039 1 97 . 1 . 1 25 25 TYR H H 1 8.62 0.03 . 1 . . . . . 720 TYR H . 28039 1 98 . 1 . 1 25 25 TYR C C 13 174.88 0.20 . 1 . . . . . 720 TYR C . 28039 1 99 . 1 . 1 25 25 TYR CA C 13 59.28 0.20 . 1 . . . . . 720 TYR CA . 28039 1 100 . 1 . 1 25 25 TYR CB C 13 38.63 0.20 . 1 . . . . . 720 TYR CB . 28039 1 101 . 1 . 1 25 25 TYR N N 15 121.57 0.20 . 1 . . . . . 720 TYR N . 28039 1 102 . 1 . 1 26 26 ILE H H 1 8.01 0.03 . 1 . . . . . 721 ILE H . 28039 1 103 . 1 . 1 26 26 ILE C C 13 176.88 0.20 . 1 . . . . . 721 ILE C . 28039 1 104 . 1 . 1 26 26 ILE CA C 13 58.49 0.20 . 1 . . . . . 721 ILE CA . 28039 1 105 . 1 . 1 26 26 ILE CB C 13 40.35 0.20 . 1 . . . . . 721 ILE CB . 28039 1 106 . 1 . 1 26 26 ILE N N 15 117.67 0.20 . 1 . . . . . 721 ILE N . 28039 1 107 . 1 . 1 27 27 GLY H H 1 8.86 0.03 . 1 . . . . . 722 GLY H . 28039 1 108 . 1 . 1 27 27 GLY C C 13 170.20 0.20 . 1 . . . . . 722 GLY C . 28039 1 109 . 1 . 1 27 27 GLY CA C 13 46.15 0.20 . 1 . . . . . 722 GLY CA . 28039 1 110 . 1 . 1 27 27 GLY N N 15 111.79 0.20 . 1 . . . . . 722 GLY N . 28039 1 111 . 1 . 1 28 28 VAL H H 1 8.29 0.03 . 1 . . . . . 723 VAL H . 28039 1 112 . 1 . 1 28 28 VAL C C 13 175.95 0.20 . 1 . . . . . 723 VAL C . 28039 1 113 . 1 . 1 28 28 VAL CA C 13 59.80 0.20 . 1 . . . . . 723 VAL CA . 28039 1 114 . 1 . 1 28 28 VAL CB C 13 35.28 0.20 . 1 . . . . . 723 VAL CB . 28039 1 115 . 1 . 1 28 28 VAL N N 15 118.14 0.20 . 1 . . . . . 723 VAL N . 28039 1 116 . 1 . 1 29 29 VAL H H 1 8.51 0.03 . 1 . . . . . 724 VAL H . 28039 1 117 . 1 . 1 29 29 VAL C C 13 176.65 0.20 . 1 . . . . . 724 VAL C . 28039 1 118 . 1 . 1 29 29 VAL CA C 13 64.07 0.20 . 1 . . . . . 724 VAL CA . 28039 1 119 . 1 . 1 29 29 VAL CB C 13 31.17 0.20 . 1 . . . . . 724 VAL CB . 28039 1 120 . 1 . 1 29 29 VAL N N 15 126.43 0.20 . 1 . . . . . 724 VAL N . 28039 1 121 . 1 . 1 30 30 LYS H H 1 9.37 0.03 . 1 . . . . . 725 LYS H . 28039 1 122 . 1 . 1 30 30 LYS C C 13 175.83 0.20 . 1 . . . . . 725 LYS C . 28039 1 123 . 1 . 1 30 30 LYS CA C 13 55.47 0.20 . 1 . . . . . 725 LYS CA . 28039 1 124 . 1 . 1 30 30 LYS CB C 13 32.90 0.20 . 1 . . . . . 725 LYS CB . 28039 1 125 . 1 . 1 30 30 LYS N N 15 130.59 0.20 . 1 . . . . . 725 LYS N . 28039 1 126 . 1 . 1 31 31 ASP H H 1 7.91 0.03 . 1 . . . . . 726 ASP H . 28039 1 127 . 1 . 1 31 31 ASP C C 13 173.43 0.20 . 1 . . . . . 726 ASP C . 28039 1 128 . 1 . 1 31 31 ASP CA C 13 53.24 0.20 . 1 . . . . . 726 ASP CA . 28039 1 129 . 1 . 1 31 31 ASP CB C 13 43.51 0.20 . 1 . . . . . 726 ASP CB . 28039 1 130 . 1 . 1 31 31 ASP N N 15 115.04 0.20 . 1 . . . . . 726 ASP N . 28039 1 131 . 1 . 1 32 32 ALA H H 1 8.54 0.03 . 1 . . . . . 727 ALA H . 28039 1 132 . 1 . 1 32 32 ALA C C 13 176.15 0.20 . 1 . . . . . 727 ALA C . 28039 1 133 . 1 . 1 32 32 ALA CA C 13 53.14 0.20 . 1 . . . . . 727 ALA CA . 28039 1 134 . 1 . 1 32 32 ALA CB C 13 22.37 0.20 . 1 . . . . . 727 ALA CB . 28039 1 135 . 1 . 1 32 32 ALA N N 15 121.85 0.20 . 1 . . . . . 727 ALA N . 28039 1 136 . 1 . 1 33 33 THR H H 1 8.88 0.03 . 1 . . . . . 728 THR H . 28039 1 137 . 1 . 1 33 33 THR C C 13 174.66 0.20 . 1 . . . . . 728 THR C . 28039 1 138 . 1 . 1 33 33 THR CA C 13 59.63 0.20 . 1 . . . . . 728 THR CA . 28039 1 139 . 1 . 1 33 33 THR CB C 13 71.36 0.20 . 1 . . . . . 728 THR CB . 28039 1 140 . 1 . 1 33 33 THR N N 15 113.42 0.20 . 1 . . . . . 728 THR N . 28039 1 141 . 1 . 1 34 34 GLU H H 1 9.03 0.03 . 1 . . . . . 729 GLU H . 28039 1 142 . 1 . 1 34 34 GLU C C 13 177.11 0.20 . 1 . . . . . 729 GLU C . 28039 1 143 . 1 . 1 34 34 GLU CA C 13 59.60 0.20 . 1 . . . . . 729 GLU CA . 28039 1 144 . 1 . 1 34 34 GLU CB C 13 29.16 0.20 . 1 . . . . . 729 GLU CB . 28039 1 145 . 1 . 1 34 34 GLU N N 15 118.45 0.20 . 1 . . . . . 729 GLU N . 28039 1 146 . 1 . 1 35 35 SER H H 1 8.14 0.03 . 1 . . . . . 730 SER H . 28039 1 147 . 1 . 1 35 35 SER C C 13 175.41 0.20 . 1 . . . . . 730 SER C . 28039 1 148 . 1 . 1 35 35 SER CA C 13 59.02 0.20 . 1 . . . . . 730 SER CA . 28039 1 149 . 1 . 1 35 35 SER CB C 13 65.70 0.20 . 1 . . . . . 730 SER CB . 28039 1 150 . 1 . 1 35 35 SER N N 15 109.12 0.20 . 1 . . . . . 730 SER N . 28039 1 151 . 1 . 1 36 36 THR H H 1 7.76 0.03 . 1 . . . . . 731 THR H . 28039 1 152 . 1 . 1 36 36 THR C C 13 171.64 0.20 . 1 . . . . . 731 THR C . 28039 1 153 . 1 . 1 36 36 THR CA C 13 61.72 0.20 . 1 . . . . . 731 THR CA . 28039 1 154 . 1 . 1 36 36 THR CB C 13 72.57 0.20 . 1 . . . . . 731 THR CB . 28039 1 155 . 1 . 1 36 36 THR N N 15 117.53 0.20 . 1 . . . . . 731 THR N . 28039 1 156 . 1 . 1 37 37 ALA H H 1 9.31 0.03 . 1 . . . . . 732 ALA H . 28039 1 157 . 1 . 1 37 37 ALA C C 13 174.92 0.20 . 1 . . . . . 732 ALA C . 28039 1 158 . 1 . 1 37 37 ALA CA C 13 50.66 0.20 . 1 . . . . . 732 ALA CA . 28039 1 159 . 1 . 1 37 37 ALA CB C 13 23.01 0.20 . 1 . . . . . 732 ALA CB . 28039 1 160 . 1 . 1 37 37 ALA N N 15 125.30 0.20 . 1 . . . . . 732 ALA N . 28039 1 161 . 1 . 1 38 38 ARG H H 1 8.56 0.03 . 1 . . . . . 733 ARG H . 28039 1 162 . 1 . 1 38 38 ARG C C 13 175.46 0.20 . 1 . . . . . 733 ARG C . 28039 1 163 . 1 . 1 38 38 ARG CA C 13 54.47 0.20 . 1 . . . . . 733 ARG CA . 28039 1 164 . 1 . 1 38 38 ARG CB C 13 30.62 0.20 . 1 . . . . . 733 ARG CB . 28039 1 165 . 1 . 1 38 38 ARG N N 15 121.46 0.20 . 1 . . . . . 733 ARG N . 28039 1 166 . 1 . 1 39 39 VAL H H 1 9.28 0.03 . 1 . . . . . 734 VAL H . 28039 1 167 . 1 . 1 39 39 VAL C C 13 173.90 0.20 . 1 . . . . . 734 VAL C . 28039 1 168 . 1 . 1 39 39 VAL CA C 13 60.69 0.20 . 1 . . . . . 734 VAL CA . 28039 1 169 . 1 . 1 39 39 VAL CB C 13 34.81 0.20 . 1 . . . . . 734 VAL CB . 28039 1 170 . 1 . 1 39 39 VAL N N 15 126.15 0.20 . 1 . . . . . 734 VAL N . 28039 1 171 . 1 . 1 40 40 GLU H H 1 9.06 0.03 . 1 . . . . . 735 GLU H . 28039 1 172 . 1 . 1 40 40 GLU C C 13 176.41 0.20 . 1 . . . . . 735 GLU C . 28039 1 173 . 1 . 1 40 40 GLU CA C 13 54.92 0.20 . 1 . . . . . 735 GLU CA . 28039 1 174 . 1 . 1 40 40 GLU CB C 13 31.48 0.20 . 1 . . . . . 735 GLU CB . 28039 1 175 . 1 . 1 40 40 GLU N N 15 128.76 0.20 . 1 . . . . . 735 GLU N . 28039 1 176 . 1 . 1 41 41 LEU H H 1 8.86 0.03 . 1 . . . . . 736 LEU H . 28039 1 177 . 1 . 1 41 41 LEU C C 13 177.94 0.20 . 1 . . . . . 736 LEU C . 28039 1 178 . 1 . 1 41 41 LEU CA C 13 55.28 0.20 . 1 . . . . . 736 LEU CA . 28039 1 179 . 1 . 1 41 41 LEU CB C 13 41.56 0.20 . 1 . . . . . 736 LEU CB . 28039 1 180 . 1 . 1 41 41 LEU N N 15 129.38 0.20 . 1 . . . . . 736 LEU N . 28039 1 181 . 1 . 1 42 42 HIS H H 1 8.89 0.03 . 1 . . . . . 737 HIS H . 28039 1 182 . 1 . 1 42 42 HIS C C 13 178.21 0.20 . 1 . . . . . 737 HIS C . 28039 1 183 . 1 . 1 42 42 HIS CA C 13 57.99 0.20 . 1 . . . . . 737 HIS CA . 28039 1 184 . 1 . 1 42 42 HIS CB C 13 31.32 0.20 . 1 . . . . . 737 HIS CB . 28039 1 185 . 1 . 1 42 42 HIS N N 15 123.30 0.20 . 1 . . . . . 737 HIS N . 28039 1 186 . 1 . 1 43 43 SER H H 1 9.39 0.03 . 1 . . . . . 738 SER H . 28039 1 187 . 1 . 1 43 43 SER C C 13 175.84 0.20 . 1 . . . . . 738 SER C . 28039 1 188 . 1 . 1 43 43 SER CA C 13 61.51 0.20 . 1 . . . . . 738 SER CA . 28039 1 189 . 1 . 1 43 43 SER CB C 13 63.10 0.20 . 1 . . . . . 738 SER CB . 28039 1 190 . 1 . 1 43 43 SER N N 15 113.37 0.20 . 1 . . . . . 738 SER N . 28039 1 191 . 1 . 1 44 44 THR H H 1 7.50 0.03 . 1 . . . . . 739 THR H . 28039 1 192 . 1 . 1 44 44 THR C C 13 175.04 0.20 . 1 . . . . . 739 THR C . 28039 1 193 . 1 . 1 44 44 THR CA C 13 61.10 0.20 . 1 . . . . . 739 THR CA . 28039 1 194 . 1 . 1 44 44 THR CB C 13 70.55 0.20 . 1 . . . . . 739 THR CB . 28039 1 195 . 1 . 1 44 44 THR N N 15 108.42 0.20 . 1 . . . . . 739 THR N . 28039 1 196 . 1 . 1 45 45 CYS H H 1 8.20 0.03 . 1 . . . . . 740 CYS H . 28039 1 197 . 1 . 1 45 45 CYS C C 13 173.87 0.20 . 1 . . . . . 740 CYS C . 28039 1 198 . 1 . 1 45 45 CYS CA C 13 60.42 0.20 . 1 . . . . . 740 CYS CA . 28039 1 199 . 1 . 1 45 45 CYS CB C 13 25.87 0.20 . 1 . . . . . 740 CYS CB . 28039 1 200 . 1 . 1 45 45 CYS N N 15 116.16 0.20 . 1 . . . . . 740 CYS N . 28039 1 201 . 1 . 1 46 46 GLN H H 1 7.67 0.03 . 1 . . . . . 741 GLN H . 28039 1 202 . 1 . 1 46 46 GLN C C 13 174.93 0.20 . 1 . . . . . 741 GLN C . 28039 1 203 . 1 . 1 46 46 GLN CA C 13 55.09 0.20 . 1 . . . . . 741 GLN CA . 28039 1 204 . 1 . 1 46 46 GLN CB C 13 31.08 0.20 . 1 . . . . . 741 GLN CB . 28039 1 205 . 1 . 1 46 46 GLN N N 15 119.15 0.20 . 1 . . . . . 741 GLN N . 28039 1 206 . 1 . 1 47 47 THR H H 1 8.65 0.03 . 1 . . . . . 742 THR H . 28039 1 207 . 1 . 1 47 47 THR C C 13 174.44 0.20 . 1 . . . . . 742 THR C . 28039 1 208 . 1 . 1 47 47 THR CA C 13 61.89 0.20 . 1 . . . . . 742 THR CA . 28039 1 209 . 1 . 1 47 47 THR CB C 13 69.36 0.20 . 1 . . . . . 742 THR CB . 28039 1 210 . 1 . 1 47 47 THR N N 15 119.53 0.20 . 1 . . . . . 742 THR N . 28039 1 211 . 1 . 1 48 48 ILE H H 1 8.76 0.03 . 1 . . . . . 743 ILE H . 28039 1 212 . 1 . 1 48 48 ILE C C 13 174.66 0.20 . 1 . . . . . 743 ILE C . 28039 1 213 . 1 . 1 48 48 ILE CA C 13 58.96 0.20 . 1 . . . . . 743 ILE CA . 28039 1 214 . 1 . 1 48 48 ILE CB C 13 41.63 0.20 . 1 . . . . . 743 ILE CB . 28039 1 215 . 1 . 1 48 48 ILE N N 15 121.46 0.20 . 1 . . . . . 743 ILE N . 28039 1 216 . 1 . 1 49 49 SER H H 1 8.50 0.03 . 1 . . . . . 744 SER H . 28039 1 217 . 1 . 1 49 49 SER C C 13 174.23 0.20 . 1 . . . . . 744 SER C . 28039 1 218 . 1 . 1 49 49 SER CA C 13 57.48 0.20 . 1 . . . . . 744 SER CA . 28039 1 219 . 1 . 1 49 49 SER CB C 13 64.00 0.20 . 1 . . . . . 744 SER CB . 28039 1 220 . 1 . 1 49 49 SER N N 15 117.93 0.20 . 1 . . . . . 744 SER N . 28039 1 221 . 1 . 1 50 50 VAL H H 1 9.17 0.03 . 1 . . . . . 745 VAL H . 28039 1 222 . 1 . 1 50 50 VAL C C 13 173.88 0.20 . 1 . . . . . 745 VAL C . 28039 1 223 . 1 . 1 50 50 VAL CA C 13 59.84 0.20 . 1 . . . . . 745 VAL CA . 28039 1 224 . 1 . 1 50 50 VAL CB C 13 36.11 0.20 . 1 . . . . . 745 VAL CB . 28039 1 225 . 1 . 1 50 50 VAL N N 15 123.43 0.20 . 1 . . . . . 745 VAL N . 28039 1 226 . 1 . 1 51 51 ASP H H 1 8.48 0.03 . 1 . . . . . 746 ASP H . 28039 1 227 . 1 . 1 51 51 ASP C C 13 178.00 0.20 . 1 . . . . . 746 ASP C . 28039 1 228 . 1 . 1 51 51 ASP CA C 13 55.10 0.20 . 1 . . . . . 746 ASP CA . 28039 1 229 . 1 . 1 51 51 ASP CB C 13 42.07 0.20 . 1 . . . . . 746 ASP CB . 28039 1 230 . 1 . 1 51 51 ASP N N 15 126.11 0.20 . 1 . . . . . 746 ASP N . 28039 1 231 . 1 . 1 52 52 ARG H H 1 8.33 0.03 . 1 . . . . . 747 ARG H . 28039 1 232 . 1 . 1 52 52 ARG C C 13 177.72 0.20 . 1 . . . . . 747 ARG C . 28039 1 233 . 1 . 1 52 52 ARG CA C 13 59.53 0.20 . 1 . . . . . 747 ARG CA . 28039 1 234 . 1 . 1 52 52 ARG CB C 13 30.43 0.20 . 1 . . . . . 747 ARG CB . 28039 1 235 . 1 . 1 52 52 ARG N N 15 125.05 0.20 . 1 . . . . . 747 ARG N . 28039 1 236 . 1 . 1 53 53 GLN H H 1 8.98 0.03 . 1 . . . . . 748 GLN H . 28039 1 237 . 1 . 1 53 53 GLN C C 13 177.05 0.20 . 1 . . . . . 748 GLN C . 28039 1 238 . 1 . 1 53 53 GLN CA C 13 57.46 0.20 . 1 . . . . . 748 GLN CA . 28039 1 239 . 1 . 1 53 53 GLN CB C 13 28.53 0.20 . 1 . . . . . 748 GLN CB . 28039 1 240 . 1 . 1 53 53 GLN N N 15 116.18 0.20 . 1 . . . . . 748 GLN N . 28039 1 241 . 1 . 1 54 54 ARG H H 1 7.97 0.03 . 1 . . . . . 749 ARG H . 28039 1 242 . 1 . 1 54 54 ARG C C 13 173.89 0.20 . 1 . . . . . 749 ARG C . 28039 1 243 . 1 . 1 54 54 ARG CA C 13 55.03 0.20 . 1 . . . . . 749 ARG CA . 28039 1 244 . 1 . 1 54 54 ARG CB C 13 29.48 0.20 . 1 . . . . . 749 ARG CB . 28039 1 245 . 1 . 1 54 54 ARG N N 15 117.51 0.20 . 1 . . . . . 749 ARG N . 28039 1 246 . 1 . 1 55 55 LEU H H 1 7.14 0.03 . 1 . . . . . 750 LEU H . 28039 1 247 . 1 . 1 55 55 LEU C C 13 176.52 0.20 . 1 . . . . . 750 LEU C . 28039 1 248 . 1 . 1 55 55 LEU CA C 13 53.66 0.20 . 1 . . . . . 750 LEU CA . 28039 1 249 . 1 . 1 55 55 LEU CB C 13 44.80 0.20 . 1 . . . . . 750 LEU CB . 28039 1 250 . 1 . 1 55 55 LEU N N 15 116.83 0.20 . 1 . . . . . 750 LEU N . 28039 1 251 . 1 . 1 56 56 THR H H 1 8.68 0.03 . 1 . . . . . 751 THR H . 28039 1 252 . 1 . 1 56 56 THR C C 13 174.07 0.20 . 1 . . . . . 751 THR C . 28039 1 253 . 1 . 1 56 56 THR CA C 13 60.48 0.20 . 1 . . . . . 751 THR CA . 28039 1 254 . 1 . 1 56 56 THR CB C 13 71.39 0.20 . 1 . . . . . 751 THR CB . 28039 1 255 . 1 . 1 56 56 THR N N 15 115.88 0.20 . 1 . . . . . 751 THR N . 28039 1 256 . 1 . 1 57 57 THR H H 1 8.62 0.03 . 1 . . . . . 752 THR H . 28039 1 257 . 1 . 1 57 57 THR C C 13 174.93 0.20 . 1 . . . . . 752 THR C . 28039 1 258 . 1 . 1 57 57 THR CA C 13 62.99 0.20 . 1 . . . . . 752 THR CA . 28039 1 259 . 1 . 1 57 57 THR CB C 13 69.42 0.20 . 1 . . . . . 752 THR CB . 28039 1 260 . 1 . 1 57 57 THR N N 15 118.21 0.20 . 1 . . . . . 752 THR N . 28039 1 261 . 1 . 1 58 58 VAL H H 1 8.38 0.03 . 1 . . . . . 753 VAL H . 28039 1 262 . 1 . 1 58 58 VAL C C 13 175.39 0.20 . 1 . . . . . 753 VAL C . 28039 1 263 . 1 . 1 58 58 VAL CA C 13 62.52 0.20 . 1 . . . . . 753 VAL CA . 28039 1 264 . 1 . 1 58 58 VAL CB C 13 32.95 0.20 . 1 . . . . . 753 VAL CB . 28039 1 265 . 1 . 1 58 58 VAL N N 15 122.78 0.20 . 1 . . . . . 753 VAL N . 28039 1 266 . 1 . 1 59 59 GLY H H 1 8.04 0.03 . 1 . . . . . 754 GLY H . 28039 1 267 . 1 . 1 59 59 GLY CA C 13 46.21 0.20 . 1 . . . . . 754 GLY CA . 28039 1 268 . 1 . 1 59 59 GLY N N 15 118.77 0.20 . 1 . . . . . 754 GLY N . 28039 1 stop_ save_