data_34975 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34975 _Entry.Title ; CS-ROSETTA Structure of the Z Domain of the IgG-Binding Staphylococcal Protein A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-01-08 _Entry.Accession_date 2025-01-08 _Entry.Last_release_date 2025-08-06 _Entry.Original_release_date 2025-08-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 J. Goodman J. . . . 34975 2 T. Nagy T. M. . . 34975 3 M. Jonsson M. . . . 34975 4 M. Moller M. . . . 34975 5 S. Hober S. . . . 34975 6 M. Wolf-Watz M. . . . 34975 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Antibody-Binding . 34975 Fc-Binding . 34975 'IMMUNE SYSTEM' . 34975 Ig-Binding . 34975 IgG-Binding . 34975 Monomeric . 34975 'Protein A' . 34975 Staphylococcus . 34975 Three-Helix . 34975 'Z Domain' . 34975 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34975 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 153 34975 '15N chemical shifts' 51 34975 '1H chemical shifts' 51 34975 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 . . 2026-01-18 . original BMRB . 34975 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9HXS 'BMRB Entry Tracking System' 34975 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34975 _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 ; CS-ROSETTA Structure of the Z Domain of the IgG-Binding Staphylococcal Protein A ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 J. Goodman J. . . . 34975 1 2 T. Nagy T. M. . . 34975 1 3 M. Jonsson M. . . . 34975 1 4 M. Moller M. . . . 34975 1 5 S. Hober S. . . . 34975 1 6 M. Wolf-Watz M. . . . 34975 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34975 _Assembly.ID 1 _Assembly.Name 'Immunoglobulin G-binding protein A' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 unit_1 1 $entity_1 A A yes . . . . . . 34975 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34975 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VDNKFNKEQQNAFYEILHLP NLNEEQRNAFIQSLKDDPSQ SANLLAEAKKLNDAQAPK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 58 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6648.316 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'IgG-binding protein A' common 34975 1 SpA common 34975 1 'Staphylococcal protein A' common 34975 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 . VAL . 34975 1 2 . ASP . 34975 1 3 . ASN . 34975 1 4 . LYS . 34975 1 5 . PHE . 34975 1 6 . ASN . 34975 1 7 . LYS . 34975 1 8 . GLU . 34975 1 9 . GLN . 34975 1 10 . GLN . 34975 1 11 . ASN . 34975 1 12 . ALA . 34975 1 13 . PHE . 34975 1 14 . TYR . 34975 1 15 . GLU . 34975 1 16 . ILE . 34975 1 17 . LEU . 34975 1 18 . HIS . 34975 1 19 . LEU . 34975 1 20 . PRO . 34975 1 21 . ASN . 34975 1 22 . LEU . 34975 1 23 . ASN . 34975 1 24 . GLU . 34975 1 25 . GLU . 34975 1 26 . GLN . 34975 1 27 . ARG . 34975 1 28 . ASN . 34975 1 29 . ALA . 34975 1 30 . PHE . 34975 1 31 . ILE . 34975 1 32 . GLN . 34975 1 33 . SER . 34975 1 34 . LEU . 34975 1 35 . LYS . 34975 1 36 . ASP . 34975 1 37 . ASP . 34975 1 38 . PRO . 34975 1 39 . SER . 34975 1 40 . GLN . 34975 1 41 . SER . 34975 1 42 . ALA . 34975 1 43 . ASN . 34975 1 44 . LEU . 34975 1 45 . LEU . 34975 1 46 . ALA . 34975 1 47 . GLU . 34975 1 48 . ALA . 34975 1 49 . LYS . 34975 1 50 . LYS . 34975 1 51 . LEU . 34975 1 52 . ASN . 34975 1 53 . ASP . 34975 1 54 . ALA . 34975 1 55 . GLN . 34975 1 56 . ALA . 34975 1 57 . PRO . 34975 1 58 . LYS . 34975 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 . VAL 1 1 34975 1 . ASP 2 2 34975 1 . ASN 3 3 34975 1 . LYS 4 4 34975 1 . PHE 5 5 34975 1 . ASN 6 6 34975 1 . LYS 7 7 34975 1 . GLU 8 8 34975 1 . GLN 9 9 34975 1 . GLN 10 10 34975 1 . ASN 11 11 34975 1 . ALA 12 12 34975 1 . PHE 13 13 34975 1 . TYR 14 14 34975 1 . GLU 15 15 34975 1 . ILE 16 16 34975 1 . LEU 17 17 34975 1 . HIS 18 18 34975 1 . LEU 19 19 34975 1 . PRO 20 20 34975 1 . ASN 21 21 34975 1 . LEU 22 22 34975 1 . ASN 23 23 34975 1 . GLU 24 24 34975 1 . GLU 25 25 34975 1 . GLN 26 26 34975 1 . ARG 27 27 34975 1 . ASN 28 28 34975 1 . ALA 29 29 34975 1 . PHE 30 30 34975 1 . ILE 31 31 34975 1 . GLN 32 32 34975 1 . SER 33 33 34975 1 . LEU 34 34 34975 1 . LYS 35 35 34975 1 . ASP 36 36 34975 1 . ASP 37 37 34975 1 . PRO 38 38 34975 1 . SER 39 39 34975 1 . GLN 40 40 34975 1 . SER 41 41 34975 1 . ALA 42 42 34975 1 . ASN 43 43 34975 1 . LEU 44 44 34975 1 . LEU 45 45 34975 1 . ALA 46 46 34975 1 . GLU 47 47 34975 1 . ALA 48 48 34975 1 . LYS 49 49 34975 1 . LYS 50 50 34975 1 . LEU 51 51 34975 1 . ASN 52 52 34975 1 . ASP 53 53 34975 1 . ALA 54 54 34975 1 . GLN 55 55 34975 1 . ALA 56 56 34975 1 . PRO 57 57 34975 1 . LYS 58 58 34975 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 34975 _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 . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . 'spa, SAOUHSC_00069' . 34975 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 34975 _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' . . 562 Escherichia coli . . . . . . . . . . 34975 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34975 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL [U-100% 13C; U-100% 15N] Protein Z, 25 mM MES, 1 mM CaCl2, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _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 'Protein Z' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 2 . . mg/mL . . . . 34975 1 2 MES 'natural abundance' . . . . . . 25 . . mM . . . . 34975 1 3 CaCl2 'natural abundance' . . . . . . 1 . . mM . . . . 34975 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 34975 _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' 150 . mM 34975 1 pH 6 . pH 34975 1 pressure 1 . bar 34975 1 temperature 298 . K 34975 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34975 _Software.ID 1 _Software.Type . _Software.Name CS-ROSETTA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 34975 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34975 1 'structure calculation' . 34975 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34975 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis Assign' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34975 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34975 2 'peak picking' . 34975 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34975 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 34975 _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 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 850 . . . 34975 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 34975 _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 . . . . . . . . . . . . . . . . . 34975 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34975 1 3 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34975 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34975 1 5 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34975 1 6 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34975 1 7 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34975 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 34975 _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 0.000 internal indirect 0.251449530 . . . . . 34975 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34975 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34975 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 34975 _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 $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' . . . 34975 1 2 '3D HNCA' . . . 34975 1 3 '3D HN(CO)CA' . . . 34975 1 4 '3D HNCACB' . . . 34975 1 5 '3D HN(COCA)CB' . . . 34975 1 6 '3D HNCO' . . . 34975 1 7 '3D HN(CA)CO' . . . 34975 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 5 5 PHE H H 1 7.937628209 0.0003621138611 . 1 . . . . A 5 PHE H . 34975 1 2 . 1 . 1 5 5 PHE C C 13 174.3607635 0 . 1 . . . . A 5 PHE C . 34975 1 3 . 1 . 1 5 5 PHE CA C 13 52.37140783 0.033190587 . 1 . . . . A 5 PHE CA . 34975 1 4 . 1 . 1 5 5 PHE CB C 13 37.00200272 . . 1 . . . . A 5 PHE CB . 34975 1 5 . 1 . 1 5 5 PHE N N 15 119.4791906 2.336015456e-06 . 1 . . . . A 5 PHE N . 34975 1 6 . 1 . 1 6 6 ASN H H 1 8.416549587 0.0002148769186 . 1 . . . . A 6 ASN H . 34975 1 7 . 1 . 1 6 6 ASN C C 13 172.9814758 0 . 1 . . . . A 6 ASN C . 34975 1 8 . 1 . 1 6 6 ASN CA C 13 48.69381332 0.01521872124 . 1 . . . . A 6 ASN CA . 34975 1 9 . 1 . 1 6 6 ASN CB C 13 35.19827652 . . 1 . . . . A 6 ASN CB . 34975 1 10 . 1 . 1 6 6 ASN N N 15 120.868463 3.30362474e-06 . 1 . . . . A 6 ASN N . 34975 1 11 . 1 . 1 7 7 LYS H H 1 8.269646783 0.0004788559854 . 1 . . . . A 7 LYS H . 34975 1 12 . 1 . 1 7 7 LYS C C 13 175.7796021 0 . 1 . . . . A 7 LYS C . 34975 1 13 . 1 . 1 7 7 LYS CA C 13 57.49819438 0.03232921782 . 1 . . . . A 7 LYS CA . 34975 1 14 . 1 . 1 7 7 LYS CB C 13 29.32801247 . . 1 . . . . A 7 LYS CB . 34975 1 15 . 1 . 1 7 7 LYS N N 15 118.5154063 1.907348633e-06 . 1 . . . . A 7 LYS N . 34975 1 16 . 1 . 1 8 8 GLU H H 1 8.141437825 0.0002338755929 . 1 . . . . A 8 GLU H . 34975 1 17 . 1 . 1 8 8 GLU C C 13 177.4253998 0 . 1 . . . . A 8 GLU C . 34975 1 18 . 1 . 1 8 8 GLU CA C 13 57.20720291 0.06812009679 . 1 . . . . A 8 GLU CA . 34975 1 19 . 1 . 1 8 8 GLU CB C 13 26.22934151 . . 1 . . . . A 8 GLU CB . 34975 1 20 . 1 . 1 8 8 GLU N N 15 119.5836298 1.348699152e-06 . 1 . . . . A 8 GLU N . 34975 1 21 . 1 . 1 9 9 GLN H H 1 8.47158786 0.0003615953983 . 1 . . . . A 9 GLN H . 34975 1 22 . 1 . 1 9 9 GLN C C 13 175.1036987 0 . 1 . . . . A 9 GLN C . 34975 1 23 . 1 . 1 9 9 GLN CA C 13 56.17863719 0.0934522634 . 1 . . . . A 9 GLN CA . 34975 1 24 . 1 . 1 9 9 GLN CB C 13 23.81410599 . . 1 . . . . A 9 GLN CB . 34975 1 25 . 1 . 1 9 9 GLN N N 15 121.5956264 3.30362474e-06 . 1 . . . . A 9 GLN N . 34975 1 26 . 1 . 1 10 10 GLN H H 1 8.756832959 0.0001572089879 . 1 . . . . A 10 GLN H . 34975 1 27 . 1 . 1 10 10 GLN C C 13 175.2418365 0 . 1 . . . . A 10 GLN C . 34975 1 28 . 1 . 1 10 10 GLN CA C 13 56.73370107 0.05588829461 . 1 . . . . A 10 GLN CA . 34975 1 29 . 1 . 1 10 10 GLN CB C 13 25.74929047 . . 1 . . . . A 10 GLN CB . 34975 1 30 . 1 . 1 10 10 GLN N N 15 119.0855145 1.348699152e-06 . 1 . . . . A 10 GLN N . 34975 1 31 . 1 . 1 11 11 ASN H H 1 8.292852498 0.000186382266 . 1 . . . . A 11 ASN H . 34975 1 32 . 1 . 1 11 11 ASN C C 13 174.9241943 0 . 1 . . . . A 11 ASN C . 34975 1 33 . 1 . 1 11 11 ASN CA C 13 53.75185649 0.04733214719 . 1 . . . . A 11 ASN CA . 34975 1 34 . 1 . 1 11 11 ASN CB C 13 35.40657043 . . 1 . . . . A 11 ASN CB . 34975 1 35 . 1 . 1 11 11 ASN N N 15 117.2256667 1.348699152e-06 . 1 . . . . A 11 ASN N . 34975 1 36 . 1 . 1 12 12 ALA H H 1 7.803827798 0.0002132171701 . 1 . . . . A 12 ALA H . 34975 1 37 . 1 . 1 12 12 ALA C C 13 175.2442627 0 . 1 . . . . A 12 ALA C . 34975 1 38 . 1 . 1 12 12 ALA CA C 13 52.79905319 0.05319269457 . 1 . . . . A 12 ALA CA . 34975 1 39 . 1 . 1 12 12 ALA CB C 13 15.43943501 . . 1 . . . . A 12 ALA CB . 34975 1 40 . 1 . 1 12 12 ALA N N 15 122.2247985 0 . 1 . . . . A 12 ALA N . 34975 1 41 . 1 . 1 13 13 PHE H H 1 7.984133059 0.0002673850148 . 1 . . . . A 13 PHE H . 34975 1 42 . 1 . 1 13 13 PHE C C 13 173.1743469 0 . 1 . . . . A 13 PHE C . 34975 1 43 . 1 . 1 13 13 PHE CA C 13 58.69526927 0.04736451597 . 1 . . . . A 13 PHE CA . 34975 1 44 . 1 . 1 13 13 PHE CB C 13 36.21087646 . . 1 . . . . A 13 PHE CB . 34975 1 45 . 1 . 1 13 13 PHE N N 15 118.0805686 1.348699152e-06 . 1 . . . . A 13 PHE N . 34975 1 46 . 1 . 1 14 14 TYR H H 1 8.104599988 0.0001977050757 . 1 . . . . A 14 TYR H . 34975 1 47 . 1 . 1 14 14 TYR C C 13 175.7115784 0 . 1 . . . . A 14 TYR C . 34975 1 48 . 1 . 1 14 14 TYR CA C 13 59.59467951 0.0322518924 . 1 . . . . A 14 TYR CA . 34975 1 49 . 1 . 1 14 14 TYR CB C 13 35.43306732 . . 1 . . . . A 14 TYR CB . 34975 1 50 . 1 . 1 14 14 TYR N N 15 116.31599 1.907348633e-06 . 1 . . . . A 14 TYR N . 34975 1 51 . 1 . 1 15 15 GLU H H 1 8.394583911 0.0003622757757 . 1 . . . . A 15 GLU H . 34975 1 52 . 1 . 1 15 15 GLU C C 13 177.6095123 0 . 1 . . . . A 15 GLU C . 34975 1 53 . 1 . 1 15 15 GLU CA C 13 57.71961212 0.01294751186 . 1 . . . . A 15 GLU CA . 34975 1 54 . 1 . 1 15 15 GLU CB C 13 27.04930305 . . 1 . . . . A 15 GLU CB . 34975 1 55 . 1 . 1 15 15 GLU N N 15 118.8813039 1.907348633e-06 . 1 . . . . A 15 GLU N . 34975 1 56 . 1 . 1 16 16 ILE H H 1 8.24511906 0.0005610929007 . 1 . . . . A 16 ILE H . 34975 1 57 . 1 . 1 16 16 ILE C C 13 175.0964966 0 . 1 . . . . A 16 ILE C . 34975 1 58 . 1 . 1 16 16 ILE CA C 13 63.0364151 4.855316948e-05 . 1 . . . . A 16 ILE CA . 34975 1 59 . 1 . 1 16 16 ILE CB C 13 34.76781082 . . 1 . . . . A 16 ILE CB . 34975 1 60 . 1 . 1 16 16 ILE N N 15 119.2885801 3.30362474e-06 . 1 . . . . A 16 ILE N . 34975 1 61 . 1 . 1 17 17 LEU H H 1 7.761985188 0.0002951864895 . 1 . . . . A 17 LEU H . 34975 1 62 . 1 . 1 17 17 LEU C C 13 174.193924 0 . 1 . . . . A 17 LEU C . 34975 1 63 . 1 . 1 17 17 LEU CA C 13 54.79372533 0.04747061363 . 1 . . . . A 17 LEU CA . 34975 1 64 . 1 . 1 17 17 LEU CB C 13 39.12804413 . . 1 . . . . A 17 LEU CB . 34975 1 65 . 1 . 1 17 17 LEU N N 15 117.9839026 2.336015456e-06 . 1 . . . . A 17 LEU N . 34975 1 66 . 1 . 1 18 18 HIS H H 1 7.073563995 0.0003102582363 . 1 . . . . A 18 HIS H . 34975 1 67 . 1 . 1 18 18 HIS C C 13 172.9090576 0 . 1 . . . . A 18 HIS C . 34975 1 68 . 1 . 1 18 18 HIS CA C 13 53.67727661 0.03121968798 . 1 . . . . A 18 HIS CA . 34975 1 69 . 1 . 1 18 18 HIS CB C 13 27.8311367 . . 1 . . . . A 18 HIS CB . 34975 1 70 . 1 . 1 18 18 HIS N N 15 112.2076243 0 . 1 . . . . A 18 HIS N . 34975 1 71 . 1 . 1 19 19 LEU H H 1 7.17724113 0.0004164983728 . 1 . . . . A 19 LEU H . 34975 1 72 . 1 . 1 19 19 LEU C C 13 175.2023621 0 . 1 . . . . A 19 LEU C . 34975 1 73 . 1 . 1 19 19 LEU CA C 13 50.86872355 0.04796333839 . 1 . . . . A 19 LEU CA . 34975 1 74 . 1 . 1 19 19 LEU CB C 13 37.70041656 . . 1 . . . . A 19 LEU CB . 34975 1 75 . 1 . 1 19 19 LEU N N 15 124.2251938 1.907348633e-06 . 1 . . . . A 19 LEU N . 34975 1 76 . 1 . 1 21 21 ASN H H 1 8.859124418 0.0001946616157 . 1 . . . . A 21 ASN H . 34975 1 77 . 1 . 1 21 21 ASN C C 13 173.6623383 0 . 1 . . . . A 21 ASN C . 34975 1 78 . 1 . 1 21 21 ASN CA C 13 49.9933815 0 . 1 . . . . A 21 ASN CA . 34975 1 79 . 1 . 1 21 21 ASN CB C 13 35.98466873 . . 1 . . . . A 21 ASN CB . 34975 1 80 . 1 . 1 21 21 ASN N N 15 113.8202692 0 . 1 . . . . A 21 ASN N . 34975 1 81 . 1 . 1 22 22 LEU H H 1 6.442872686 0.0002050143846 . 1 . . . . A 22 LEU H . 34975 1 82 . 1 . 1 22 22 LEU C C 13 173.8309784 0 . 1 . . . . A 22 LEU C . 34975 1 83 . 1 . 1 22 22 LEU CA C 13 51.70930481 0.01779203922 . 1 . . . . A 22 LEU CA . 34975 1 84 . 1 . 1 22 22 LEU CB C 13 40.27896881 . . 1 . . . . A 22 LEU CB . 34975 1 85 . 1 . 1 22 22 LEU N N 15 117.3901851 3.015782986e-06 . 1 . . . . A 22 LEU N . 34975 1 86 . 1 . 1 23 23 ASN H H 1 8.498872662 0.0003175043591 . 1 . . . . A 23 ASN H . 34975 1 87 . 1 . 1 23 23 ASN C C 13 173.1177521 0 . 1 . . . . A 23 ASN C . 34975 1 88 . 1 . 1 23 23 ASN CA C 13 48.66481272 0.01906700948 . 1 . . . . A 23 ASN CA . 34975 1 89 . 1 . 1 23 23 ASN CB C 13 35.95412445 . . 1 . . . . A 23 ASN CB . 34975 1 90 . 1 . 1 23 23 ASN N N 15 119.2788099 2.697398305e-06 . 1 . . . . A 23 ASN N . 34975 1 91 . 1 . 1 24 24 GLU H H 1 8.582761482 0.0002490473505 . 1 . . . . A 24 GLU H . 34975 1 92 . 1 . 1 24 24 GLU C C 13 175.5843658 0 . 1 . . . . A 24 GLU C . 34975 1 93 . 1 . 1 24 24 GLU CA C 13 57.11411285 0.005114267186 . 1 . . . . A 24 GLU CA . 34975 1 94 . 1 . 1 24 24 GLU CB C 13 26.64491463 . . 1 . . . . A 24 GLU CB . 34975 1 95 . 1 . 1 24 24 GLU N N 15 118.3167664 3.015782986e-06 . 1 . . . . A 24 GLU N . 34975 1 96 . 1 . 1 25 25 GLU H H 1 8.206280425 0.0005308628318 . 1 . . . . A 25 GLU H . 34975 1 97 . 1 . 1 25 25 GLU C C 13 177.4876251 0 . 1 . . . . A 25 GLU C . 34975 1 98 . 1 . 1 25 25 GLU CA C 13 57.23474375 0.02665389178 . 1 . . . . A 25 GLU CA . 34975 1 99 . 1 . 1 25 25 GLU CB C 13 26.32198906 . . 1 . . . . A 25 GLU CB . 34975 1 100 . 1 . 1 25 25 GLU N N 15 119.8656419 1.348699152e-06 . 1 . . . . A 25 GLU N . 34975 1 101 . 1 . 1 26 26 GLN H H 1 8.43544013 0.0002738065075 . 1 . . . . A 26 GLN H . 34975 1 102 . 1 . 1 26 26 GLN C C 13 175.7642059 0 . 1 . . . . A 26 GLN C . 34975 1 103 . 1 . 1 26 26 GLN CA C 13 55.25504303 0.01312554015 . 1 . . . . A 26 GLN CA . 34975 1 104 . 1 . 1 26 26 GLN CB C 13 26.28108406 . . 1 . . . . A 26 GLN CB . 34975 1 105 . 1 . 1 26 26 GLN N N 15 119.7512931 2.697398305e-06 . 1 . . . . A 26 GLN N . 34975 1 106 . 1 . 1 27 27 ARG H H 1 8.509058829 0.0001703300107 . 1 . . . . A 27 ARG H . 34975 1 107 . 1 . 1 27 27 ARG C C 13 175.1092682 0 . 1 . . . . A 27 ARG C . 34975 1 108 . 1 . 1 27 27 ARG CA C 13 58.02108892 0.005522473444 . 1 . . . . A 27 ARG CA . 34975 1 109 . 1 . 1 27 27 ARG CB C 13 27.69124603 . . 1 . . . . A 27 ARG CB . 34975 1 110 . 1 . 1 27 27 ARG N N 15 119.117142 3.814697266e-06 . 1 . . . . A 27 ARG N . 34975 1 111 . 1 . 1 28 28 ASN H H 1 8.422313917 0.0001480349962 . 1 . . . . A 28 ASN H . 34975 1 112 . 1 . 1 28 28 ASN C C 13 174.8255615 0 . 1 . . . . A 28 ASN C . 34975 1 113 . 1 . 1 28 28 ASN CA C 13 53.60725657 0.03723308794 . 1 . . . . A 28 ASN CA . 34975 1 114 . 1 . 1 28 28 ASN CB C 13 35.43144226 . . 1 . . . . A 28 ASN CB . 34975 1 115 . 1 . 1 28 28 ASN N N 15 115.1406942 4.046097457e-06 . 1 . . . . A 28 ASN N . 34975 1 116 . 1 . 1 29 29 ALA H H 1 7.777048784 0.0003458826671 . 1 . . . . A 29 ALA H . 34975 1 117 . 1 . 1 29 29 ALA C C 13 178.3659973 0 . 1 . . . . A 29 ALA C . 34975 1 118 . 1 . 1 29 29 ALA CA C 13 52.58813858 0.01765177451 . 1 . . . . A 29 ALA CA . 34975 1 119 . 1 . 1 29 29 ALA CB C 13 15.04301167 . . 1 . . . . A 29 ALA CB . 34975 1 120 . 1 . 1 29 29 ALA N N 15 122.7774768 1.348699152e-06 . 1 . . . . A 29 ALA N . 34975 1 121 . 1 . 1 30 30 PHE H H 1 7.933678568 0.0001438640554 . 1 . . . . A 30 PHE H . 34975 1 122 . 1 . 1 30 30 PHE C C 13 175.3366852 0 . 1 . . . . A 30 PHE C . 34975 1 123 . 1 . 1 30 30 PHE CA C 13 59.75625865 0.07652878644 . 1 . . . . A 30 PHE CA . 34975 1 124 . 1 . 1 30 30 PHE CB C 13 37.0182724 . . 1 . . . . A 30 PHE CB . 34975 1 125 . 1 . 1 30 30 PHE N N 15 116.8892334 2.697398305e-06 . 1 . . . . A 30 PHE N . 34975 1 126 . 1 . 1 31 31 ILE H H 1 8.169703863 0.0003016910866 . 1 . . . . A 31 ILE H . 34975 1 127 . 1 . 1 31 31 ILE C C 13 174.957489 0 . 1 . . . . A 31 ILE C . 34975 1 128 . 1 . 1 31 31 ILE CA C 13 61.60831833 0.02333789013 . 1 . . . . A 31 ILE CA . 34975 1 129 . 1 . 1 31 31 ILE CB C 13 33.7723465 . . 1 . . . . A 31 ILE CB . 34975 1 130 . 1 . 1 31 31 ILE N N 15 118.404556 2.697398305e-06 . 1 . . . . A 31 ILE N . 34975 1 131 . 1 . 1 32 32 GLN H H 1 8.450325311 0.0003945386457 . 1 . . . . A 32 GLN H . 34975 1 132 . 1 . 1 32 32 GLN C C 13 175.6985931 0 . 1 . . . . A 32 GLN C . 34975 1 133 . 1 . 1 32 32 GLN CA C 13 56.08899434 0.02522786721 . 1 . . . . A 32 GLN CA . 34975 1 134 . 1 . 1 32 32 GLN CB C 13 25.36112595 . . 1 . . . . A 32 GLN CB . 34975 1 135 . 1 . 1 32 32 GLN N N 15 119.4053233 1.348699152e-06 . 1 . . . . A 32 GLN N . 34975 1 136 . 1 . 1 33 33 SER H H 1 7.994746316 0.0002112781286 . 1 . . . . A 33 SER H . 34975 1 137 . 1 . 1 33 33 SER C C 13 175.6422577 0 . 1 . . . . A 33 SER C . 34975 1 138 . 1 . 1 33 33 SER CA C 13 59.79204559 0.1104530658 . 1 . . . . A 33 SER CA . 34975 1 139 . 1 . 1 33 33 SER CB C 13 60.77358246 . . 1 . . . . A 33 SER CB . 34975 1 140 . 1 . 1 33 33 SER N N 15 115.0269515 1.348699152e-06 . 1 . . . . A 33 SER N . 34975 1 141 . 1 . 1 34 34 LEU H H 1 8.040409415 0.0002005846056 . 1 . . . . A 34 LEU H . 34975 1 142 . 1 . 1 34 34 LEU C C 13 174.5161285 0 . 1 . . . . A 34 LEU C . 34975 1 143 . 1 . 1 34 34 LEU CA C 13 55.19789886 0.00569690522 . 1 . . . . A 34 LEU CA . 34975 1 144 . 1 . 1 34 34 LEU CB C 13 39.55686951 . . 1 . . . . A 34 LEU CB . 34975 1 145 . 1 . 1 34 34 LEU N N 15 124.541098 3.814697266e-06 . 1 . . . . A 34 LEU N . 34975 1 146 . 1 . 1 35 35 LYS H H 1 7.970641427 0.0001985354219 . 1 . . . . A 35 LYS H . 34975 1 147 . 1 . 1 35 35 LYS C C 13 176.3163605 0 . 1 . . . . A 35 LYS C . 34975 1 148 . 1 . 1 35 35 LYS CA C 13 57.10774485 0.0234439878 . 1 . . . . A 35 LYS CA . 34975 1 149 . 1 . 1 35 35 LYS CB C 13 29.91417694 . . 1 . . . . A 35 LYS CB . 34975 1 150 . 1 . 1 35 35 LYS N N 15 115.237763 1.348699152e-06 . 1 . . . . A 35 LYS N . 34975 1 151 . 1 . 1 36 36 ASP H H 1 8.084323879 0.0005462846434 . 1 . . . . A 36 ASP H . 34975 1 152 . 1 . 1 36 36 ASP C C 13 174.8042145 0 . 1 . . . . A 36 ASP C . 34975 1 153 . 1 . 1 36 36 ASP CA C 13 54.05190277 0.009430104473 . 1 . . . . A 36 ASP CA . 34975 1 154 . 1 . 1 36 36 ASP CB C 13 38.28125763 . . 1 . . . . A 36 ASP CB . 34975 1 155 . 1 . 1 36 36 ASP N N 15 117.9855509 2.336015456e-06 . 1 . . . . A 36 ASP N . 34975 1 156 . 1 . 1 37 37 ASP H H 1 7.515118849 0.0001750016326 . 1 . . . . A 37 ASP H . 34975 1 157 . 1 . 1 37 37 ASP C C 13 170.1934357 0 . 1 . . . . A 37 ASP C . 34975 1 158 . 1 . 1 37 37 ASP CA C 13 49.18058014 0 . 1 . . . . A 37 ASP CA . 34975 1 159 . 1 . 1 37 37 ASP CB C 13 37.62240601 0 . 1 . . . . A 37 ASP CB . 34975 1 160 . 1 . 1 37 37 ASP N N 15 113.7983627 0 . 1 . . . . A 37 ASP N . 34975 1 161 . 1 . 1 39 39 SER H H 1 7.916525177 0.0001624768827 . 1 . . . . A 39 SER H . 34975 1 162 . 1 . 1 39 39 SER C C 13 175.5854797 0 . 1 . . . . A 39 SER C . 34975 1 163 . 1 . 1 39 39 SER CA C 13 58.45508575 0.0289592682 . 1 . . . . A 39 SER CA . 34975 1 164 . 1 . 1 39 39 SER CB C 13 60.01753998 . . 1 . . . . A 39 SER CB . 34975 1 165 . 1 . 1 39 39 SER N N 15 112.5200675 2.697398305e-06 . 1 . . . . A 39 SER N . 34975 1 166 . 1 . 1 40 40 GLN H H 1 7.818922199 0.0002405811963 . 1 . . . . A 40 GLN H . 34975 1 167 . 1 . 1 40 40 GLN C C 13 173.763855 0 . 1 . . . . A 40 GLN C . 34975 1 168 . 1 . 1 40 40 GLN CA C 13 52.41078059 0.004394960983 . 1 . . . . A 40 GLN CA . 34975 1 169 . 1 . 1 40 40 GLN CB C 13 25.25156403 . . 1 . . . . A 40 GLN CB . 34975 1 170 . 1 . 1 40 40 GLN N N 15 120.3936655 1.907348633e-06 . 1 . . . . A 40 GLN N . 34975 1 171 . 1 . 1 41 41 SER H H 1 7.769743501 0.0003504137347 . 1 . . . . A 41 SER H . 34975 1 172 . 1 . 1 41 41 SER C C 13 173.7736816 0 . 1 . . . . A 41 SER C . 34975 1 173 . 1 . 1 41 41 SER CA C 13 60.98509216 0.09136627538 . 1 . . . . A 41 SER CA . 34975 1 174 . 1 . 1 41 41 SER CB C 13 59.66631317 . . 1 . . . . A 41 SER CB . 34975 1 175 . 1 . 1 41 41 SER N N 15 115.5959256 3.568322551e-06 . 1 . . . . A 41 SER N . 34975 1 176 . 1 . 1 42 42 ALA H H 1 8.396456061 0.0005005178164 . 1 . . . . A 42 ALA H . 34975 1 177 . 1 . 1 42 42 ALA C C 13 178.4073181 0 . 1 . . . . A 42 ALA C . 34975 1 178 . 1 . 1 42 42 ALA CA C 13 52.9405276 0.01278926451 . 1 . . . . A 42 ALA CA . 34975 1 179 . 1 . 1 42 42 ALA CB C 13 15.31807804 . . 1 . . . . A 42 ALA CB . 34975 1 180 . 1 . 1 42 42 ALA N N 15 123.2428028 0 . 1 . . . . A 42 ALA N . 34975 1 181 . 1 . 1 43 43 ASN H H 1 7.826974626 0.0002911044353 . 1 . . . . A 43 ASN H . 34975 1 182 . 1 . 1 43 43 ASN C C 13 175.2174225 0 . 1 . . . . A 43 ASN C . 34975 1 183 . 1 . 1 43 43 ASN CA C 13 53.19534429 0.0107590227 . 1 . . . . A 43 ASN CA . 34975 1 184 . 1 . 1 43 43 ASN CB C 13 35.44542694 . . 1 . . . . A 43 ASN CB . 34975 1 185 . 1 . 1 43 43 ASN N N 15 118.5330123 2.336015456e-06 . 1 . . . . A 43 ASN N . 34975 1 186 . 1 . 1 44 44 LEU H H 1 8.515958868 0.0003645436447 . 1 . . . . A 44 LEU H . 34975 1 187 . 1 . 1 44 44 LEU C C 13 175.6246796 0 . 1 . . . . A 44 LEU C . 34975 1 188 . 1 . 1 44 44 LEU CA C 13 55.06565857 0.02081312532 . 1 . . . . A 44 LEU CA . 34975 1 189 . 1 . 1 44 44 LEU CB C 13 39.6797905 . . 1 . . . . A 44 LEU CB . 34975 1 190 . 1 . 1 44 44 LEU N N 15 121.509546 4.046097457e-06 . 1 . . . . A 44 LEU N . 34975 1 191 . 1 . 1 45 45 LEU H H 1 8.360289991 0.0001340581474 . 1 . . . . A 45 LEU H . 34975 1 192 . 1 . 1 45 45 LEU C C 13 175.1772614 0 . 1 . . . . A 45 LEU C . 34975 1 193 . 1 . 1 45 45 LEU CA C 13 55.1944224 0.001684974793 . 1 . . . . A 45 LEU CA . 34975 1 194 . 1 . 1 45 45 LEU CB C 13 39.38118744 . . 1 . . . . A 45 LEU CB . 34975 1 195 . 1 . 1 45 45 LEU N N 15 118.7594274 2.697398305e-06 . 1 . . . . A 45 LEU N . 34975 1 196 . 1 . 1 46 46 ALA H H 1 7.532358192 0.0003229010652 . 1 . . . . A 46 ALA H . 34975 1 197 . 1 . 1 46 46 ALA C C 13 178.5518646 0 . 1 . . . . A 46 ALA C . 34975 1 198 . 1 . 1 46 46 ALA CA C 13 52.62574387 0.003986754694 . 1 . . . . A 46 ALA CA . 34975 1 199 . 1 . 1 46 46 ALA CB C 13 15.1182785 . . 1 . . . . A 46 ALA CB . 34975 1 200 . 1 . 1 46 46 ALA N N 15 119.4012122 1.348699152e-06 . 1 . . . . A 46 ALA N . 34975 1 201 . 1 . 1 47 47 GLU H H 1 7.992560627 0.0002801935929 . 1 . . . . A 47 GLU H . 34975 1 202 . 1 . 1 47 47 GLU C C 13 176.24086 0 . 1 . . . . A 47 GLU C . 34975 1 203 . 1 . 1 47 47 GLU CA C 13 56.4494311 0.0123882513 . 1 . . . . A 47 GLU CA . 34975 1 204 . 1 . 1 47 47 GLU CB C 13 26.87270355 . . 1 . . . . A 47 GLU CB . 34975 1 205 . 1 . 1 47 47 GLU N N 15 119.3060526 0 . 1 . . . . A 47 GLU N . 34975 1 206 . 1 . 1 48 48 ALA H H 1 8.410007255 0.0001420301019 . 1 . . . . A 48 ALA H . 34975 1 207 . 1 . 1 48 48 ALA C C 13 176.9963531 0 . 1 . . . . A 48 ALA C . 34975 1 208 . 1 . 1 48 48 ALA CA C 13 52.64065552 0.02993033159 . 1 . . . . A 48 ALA CA . 34975 1 209 . 1 . 1 48 48 ALA CB C 13 14.60111141 . . 1 . . . . A 48 ALA CB . 34975 1 210 . 1 . 1 48 48 ALA N N 15 123.99064 3.30362474e-06 . 1 . . . . A 48 ALA N . 34975 1 211 . 1 . 1 49 49 LYS H H 1 8.440894137 0.0002561262285 . 1 . . . . A 49 LYS H . 34975 1 212 . 1 . 1 49 49 LYS C C 13 176.121582 0 . 1 . . . . A 49 LYS C . 34975 1 213 . 1 . 1 49 49 LYS CA C 13 57.71700414 0.01272992172 . 1 . . . . A 49 LYS CA . 34975 1 214 . 1 . 1 49 49 LYS CB C 13 22.00755072 . . 1 . . . . A 49 LYS CB . 34975 1 215 . 1 . 1 49 49 LYS N N 15 118.0191989 0 . 1 . . . . A 49 LYS N . 34975 1 216 . 1 . 1 50 50 LYS H H 1 7.630453557 0.0004998990139 . 1 . . . . A 50 LYS H . 34975 1 217 . 1 . 1 50 50 LYS C C 13 177.1652069 0 . 1 . . . . A 50 LYS C . 34975 1 218 . 1 . 1 50 50 LYS CA C 13 57.12068176 0.1259253425 . 1 . . . . A 50 LYS CA . 34975 1 219 . 1 . 1 50 50 LYS CB C 13 29.66352081 . . 1 . . . . A 50 LYS CB . 34975 1 220 . 1 . 1 50 50 LYS N N 15 120.1542212 1.348699152e-06 . 1 . . . . A 50 LYS N . 34975 1 221 . 1 . 1 51 51 LEU H H 1 7.870332767 0.0002046012065 . 1 . . . . A 51 LEU H . 34975 1 222 . 1 . 1 51 51 LEU C C 13 175.3633423 0 . 1 . . . . A 51 LEU C . 34975 1 223 . 1 . 1 51 51 LEU CA C 13 54.9184405 0.04567054983 . 1 . . . . A 51 LEU CA . 34975 1 224 . 1 . 1 51 51 LEU CB C 13 39.41939545 . . 1 . . . . A 51 LEU CB . 34975 1 225 . 1 . 1 51 51 LEU N N 15 122.1575968 2.697398305e-06 . 1 . . . . A 51 LEU N . 34975 1 226 . 1 . 1 52 52 ASN H H 1 8.512759709 0.0001148941953 . 1 . . . . A 52 ASN H . 34975 1 227 . 1 . 1 52 52 ASN C C 13 174.9175262 0 . 1 . . . . A 52 ASN C . 34975 1 228 . 1 . 1 52 52 ASN CA C 13 55.16787338 0.01017458641 . 1 . . . . A 52 ASN CA . 34975 1 229 . 1 . 1 52 52 ASN CB C 13 39.14902496 . . 1 . . . . A 52 ASN CB . 34975 1 230 . 1 . 1 52 52 ASN N N 15 116.9350594 1.907348633e-06 . 1 . . . . A 52 ASN N . 34975 1 231 . 1 . 1 53 53 ASP H H 1 8.169034706 0.0002397444041 . 1 . . . . A 53 ASP H . 34975 1 232 . 1 . 1 53 53 ASP C C 13 176.2427521 0 . 1 . . . . A 53 ASP C . 34975 1 233 . 1 . 1 53 53 ASP CA C 13 54.30231857 0.08208183041 . 1 . . . . A 53 ASP CA . 34975 1 234 . 1 . 1 53 53 ASP CB C 13 37.26546478 . . 1 . . . . A 53 ASP CB . 34975 1 235 . 1 . 1 53 53 ASP N N 15 118.7520172 3.568322551e-06 . 1 . . . . A 53 ASP N . 34975 1 236 . 1 . 1 54 54 ALA H H 1 7.970732871 0.0004871137802 . 1 . . . . A 54 ALA H . 34975 1 237 . 1 . 1 54 54 ALA C C 13 176.6734924 0 . 1 . . . . A 54 ALA C . 34975 1 238 . 1 . 1 54 54 ALA CA C 13 51.68070094 0.006281341551 . 1 . . . . A 54 ALA CA . 34975 1 239 . 1 . 1 54 54 ALA CB C 13 15.88873291 . . 1 . . . . A 54 ALA CB . 34975 1 240 . 1 . 1 54 54 ALA N N 15 122.9101743 3.015782986e-06 . 1 . . . . A 54 ALA N . 34975 1 241 . 1 . 1 55 55 GLN H H 1 7.484969588 0.0005195328826 . 1 . . . . A 55 GLN H . 34975 1 242 . 1 . 1 55 55 GLN C C 13 171.4687958 0 . 1 . . . . A 55 GLN C . 34975 1 243 . 1 . 1 55 55 GLN CA C 13 52.35074615 0 . 1 . . . . A 55 GLN CA . 34975 1 244 . 1 . 1 55 55 GLN CB C 13 25.42465591 0 . 1 . . . . A 55 GLN CB . 34975 1 245 . 1 . 1 55 55 GLN N N 15 114.923439 0 . 1 . . . . A 55 GLN N . 34975 1 246 . 1 . 1 56 56 ALA H H 1 7.059363873 0.0001904208236 . 1 . . . . A 56 ALA H . 34975 1 247 . 1 . 1 56 56 ALA C C 13 172.8530731 0 . 1 . . . . A 56 ALA C . 34975 1 248 . 1 . 1 56 56 ALA CA C 13 48.37668737 0.01702777636 . 1 . . . . A 56 ALA CA . 34975 1 249 . 1 . 1 56 56 ALA CB C 13 15.1658268 . . 1 . . . . A 56 ALA CB . 34975 1 250 . 1 . 1 56 56 ALA N N 15 124.5260921 2.697398305e-06 . 1 . . . . A 56 ALA N . 34975 1 251 . 1 . 1 58 58 LYS H H 1 7.99207935 0.0006322003225 . 1 . . . . A 58 LYS H . 34975 1 252 . 1 . 1 58 58 LYS C C 13 178.8488464 0 . 1 . . . . A 58 LYS C . 34975 1 253 . 1 . 1 58 58 LYS CA C 13 54.79226049 0.1215088023 . 1 . . . . A 58 LYS CA . 34975 1 254 . 1 . 1 58 58 LYS CB C 13 31.0804882 . . 1 . . . . A 58 LYS CB . 34975 1 255 . 1 . 1 58 58 LYS N N 15 127.3899534 3.015782986e-06 . 1 . . . . A 58 LYS N . 34975 1 stop_ save_