data_53756 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53756 _Entry.Title ; Staphylococcus aureus protein A, immunoglobulin-binding B domain, wild type ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-05-05 _Entry.Accession_date 2026-05-05 _Entry.Last_release_date 2026-05-05 _Entry.Original_release_date 2026-05-05 _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 Seiichiro Hayashi . . . . 53756 2 Saeko Yanaka . . . . 53756 3 Maho Yagi-Utsumi . . . . 53756 4 Yukiko Isono . . . . 53756 5 Koichi Kato . . . . 53756 6 Kunihiro Kuwajima . . . . 53756 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 53756 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 367 53756 '15N chemical shifts' 115 53756 '1H chemical shifts' 115 53756 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 . . 2026-09-02 . original BMRB . 53756 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53757 'Staphylococcus aureus protein A, immunoglobulin-binding B domain, L20A' 53756 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53756 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42259873 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Hydrogen-exchange behavior of the L20A mutant of the protein A B domain in guanidinium chloride: evidence for persistent native-like contacts ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 16 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 25491 _Citation.Page_last 25491 _Citation.Year 2026 _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 Seiichiro Hayashi . . . . 53756 1 2 Saeko Yanaka . . . . 53756 1 3 Maho Yagi-Utsumi . . . . 53756 1 4 Yukiko Isono . . . . 53756 1 5 Koichi Kato . . . . 53756 1 6 Kunihiro Kuwajima . . . . 53756 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53756 _Assembly.ID 1 _Assembly.Name 'Staphylococcus aureus protein A, immunoglobulin-binding B domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 . . yes native no no . . . 53756 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53756 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMADNKFNKEQQNAFYEI LHLPNLNEEQRNGFIQSLKD DPSQSANLLAEAKKLNDAQA PK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . GLY . 53756 1 2 . SER . 53756 1 3 . HIS . 53756 1 4 . MET . 53756 1 5 . ALA . 53756 1 6 . ASP . 53756 1 7 . ASN . 53756 1 8 . LYS . 53756 1 9 . PHE . 53756 1 10 . ASN . 53756 1 11 . LYS . 53756 1 12 . GLU . 53756 1 13 . GLN . 53756 1 14 . GLN . 53756 1 15 . ASN . 53756 1 16 . ALA . 53756 1 17 . PHE . 53756 1 18 . TYR . 53756 1 19 . GLU . 53756 1 20 . ILE . 53756 1 21 . LEU . 53756 1 22 . HIS . 53756 1 23 . LEU . 53756 1 24 . PRO . 53756 1 25 . ASN . 53756 1 26 . LEU . 53756 1 27 . ASN . 53756 1 28 . GLU . 53756 1 29 . GLU . 53756 1 30 . GLN . 53756 1 31 . ARG . 53756 1 32 . ASN . 53756 1 33 . GLY . 53756 1 34 . PHE . 53756 1 35 . ILE . 53756 1 36 . GLN . 53756 1 37 . SER . 53756 1 38 . LEU . 53756 1 39 . LYS . 53756 1 40 . ASP . 53756 1 41 . ASP . 53756 1 42 . PRO . 53756 1 43 . SER . 53756 1 44 . GLN . 53756 1 45 . SER . 53756 1 46 . ALA . 53756 1 47 . ASN . 53756 1 48 . LEU . 53756 1 49 . LEU . 53756 1 50 . ALA . 53756 1 51 . GLU . 53756 1 52 . ALA . 53756 1 53 . LYS . 53756 1 54 . LYS . 53756 1 55 . LEU . 53756 1 56 . ASN . 53756 1 57 . ASP . 53756 1 58 . ALA . 53756 1 59 . GLN . 53756 1 60 . ALA . 53756 1 61 . PRO . 53756 1 62 . LYS . 53756 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 53756 1 . SER 2 2 53756 1 . HIS 3 3 53756 1 . MET 4 4 53756 1 . ALA 5 5 53756 1 . ASP 6 6 53756 1 . ASN 7 7 53756 1 . LYS 8 8 53756 1 . PHE 9 9 53756 1 . ASN 10 10 53756 1 . LYS 11 11 53756 1 . GLU 12 12 53756 1 . GLN 13 13 53756 1 . GLN 14 14 53756 1 . ASN 15 15 53756 1 . ALA 16 16 53756 1 . PHE 17 17 53756 1 . TYR 18 18 53756 1 . GLU 19 19 53756 1 . ILE 20 20 53756 1 . LEU 21 21 53756 1 . HIS 22 22 53756 1 . LEU 23 23 53756 1 . PRO 24 24 53756 1 . ASN 25 25 53756 1 . LEU 26 26 53756 1 . ASN 27 27 53756 1 . GLU 28 28 53756 1 . GLU 29 29 53756 1 . GLN 30 30 53756 1 . ARG 31 31 53756 1 . ASN 32 32 53756 1 . GLY 33 33 53756 1 . PHE 34 34 53756 1 . ILE 35 35 53756 1 . GLN 36 36 53756 1 . SER 37 37 53756 1 . LEU 38 38 53756 1 . LYS 39 39 53756 1 . ASP 40 40 53756 1 . ASP 41 41 53756 1 . PRO 42 42 53756 1 . SER 43 43 53756 1 . GLN 44 44 53756 1 . SER 45 45 53756 1 . ALA 46 46 53756 1 . ASN 47 47 53756 1 . LEU 48 48 53756 1 . LEU 49 49 53756 1 . ALA 50 50 53756 1 . GLU 51 51 53756 1 . ALA 52 52 53756 1 . LYS 53 53 53756 1 . LYS 54 54 53756 1 . LEU 55 55 53756 1 . ASN 56 56 53756 1 . ASP 57 57 53756 1 . ALA 58 58 53756 1 . GLN 59 59 53756 1 . ALA 60 60 53756 1 . PRO 61 61 53756 1 . LYS 62 62 53756 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53756 _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 . . . . . . . . . . . . . 53756 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53756 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28b . . . 53756 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53756 _Sample.ID 1 _Sample.Name 'Staphylococcus aureus protein A, immunoglobulin-binding B domain, pH3.4' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'Staphylococcus aureus protein A, immunoglobulin-binidng B domain' '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 53756 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53756 1 3 'sodium formate' 'natural abundance' . . . . . . 20 . . mM . . . . 53756 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53756 _Sample.ID 2 _Sample.Name 'Staphylococcus aureus protein A, immunoglobulin-binding B domain, pH 5.0' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'Staphylococcus aureus protein A, immunoglobulin-binidng B domain' '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 53756 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 53756 _Sample.ID 3 _Sample.Name 'Staphylococcus aureus protein A, immunoglobulin-binding B domain, DMSO' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system DMSO _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 'Staphylococcus aureus protein A, immunoglobulin-binidng B domain' '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 53756 3 2 DMSO [U-2H] . . . . . . 94.5 . . % . . . . 53756 3 3 H2O 'natural abundance' . . . . . . 5 . . % . . . . 53756 3 4 'dichloroacetic acid' [U-2H] . . . . . . 0.5 . . % . . . . 53756 3 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 53756 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Sodium formate buffer' _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' 0.12 . M 53756 1 pH 3.4 . pH 53756 1 pressure 1 . atm 53756 1 temperature 288 . K 53756 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 53756 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'Water pH 5.0' _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 . M 53756 2 pH 5.0 . pH 53756 2 pressure 1 . atm 53756 2 temperature 303 . K 53756 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 53756 _Sample_condition_list.ID 3 _Sample_condition_list.Name 'DMSO solution' _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 . M 53756 3 pH* 5.4 . pH 53756 3 pressure 1 . atm 53756 3 temperature 298 . K 53756 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53756 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53756 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53756 _Software.ID 2 _Software.Type . _Software.Name POKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53756 2 'data analysis' . 53756 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 53756 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'ANANCE NEO' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53756 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53756 1 2 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53756 1 3 '3D HN(CO)CACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53756 1 4 '3D HNCA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53756 1 5 '3D HN(CO)CA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53756 1 6 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53756 1 7 '3D HNCACO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53756 1 8 '2D 1H-15N HSQC' no no . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53756 1 9 '3D HNCACB' no yes . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53756 1 10 '3D HN(CO)CACB' no yes . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53756 1 11 '3D HNCA' no yes . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53756 1 12 '3D HN(CO)CA' no yes . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53756 1 13 '3D HNCO' no yes . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53756 1 14 '3D HN(CA)CO' no yes . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53756 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 53756 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name water1 _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 H 1 water protons . . . . ppm 4.69 na direct 1 . . . . . 53756 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 53756 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name water2 _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 H 1 water protons . . . . ppm 4.70 na direct 1 . . . . . 53756 2 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 53756 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Staphylococcus aureus protein A, immunoglobulin-binding B domain, wild type at pH 3.4' _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' . . . 53756 1 2 '3D HNCACB' . . . 53756 1 3 '3D HN(CO)CACB' . . . 53756 1 4 '3D HNCA' . . . 53756 1 5 '3D HN(CO)CA' . . . 53756 1 6 '3D HNCO' . . . 53756 1 7 '3D HNCACO' . . . 53756 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53756 1 2 $software_2 . . 53756 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY C C 13 167.362 . . 1 . . . . . 1 G C . 53756 1 2 . 1 . 1 1 1 GLY CA C 13 40.410 . . 1 . . . . . 1 G CA . 53756 1 3 . 1 . 1 2 2 SER H H 1 8.519 . . 1 . . . . . 2 S H . 53756 1 4 . 1 . 1 2 2 SER C C 13 171.557 . . 1 . . . . . 2 S C . 53756 1 5 . 1 . 1 2 2 SER CA C 13 55.403 . . 1 . . . . . 2 S CA . 53756 1 6 . 1 . 1 2 2 SER CB C 13 61.191 . . 1 . . . . . 2 S CB . 53756 1 7 . 1 . 1 2 2 SER N N 15 115.364 . . 1 . . . . . 2 S N . 53756 1 8 . 1 . 1 3 3 HIS H H 1 8.611 . . 1 . . . . . 3 H H . 53756 1 9 . 1 . 1 3 3 HIS C C 13 171.545 . . 1 . . . . . 3 H C . 53756 1 10 . 1 . 1 3 3 HIS CA C 13 52.515 . . 1 . . . . . 3 H CA . 53756 1 11 . 1 . 1 3 3 HIS CB C 13 25.833 . . 1 . . . . . 3 H CB . 53756 1 12 . 1 . 1 3 3 HIS N N 15 120.547 . . 1 . . . . . 3 H N . 53756 1 13 . 1 . 1 4 4 MET H H 1 8.316 . . 1 . . . . . 4 M H . 53756 1 14 . 1 . 1 4 4 MET C C 13 173.094 . . 1 . . . . . 4 M C . 53756 1 15 . 1 . 1 4 4 MET CA C 13 52.721 . . 1 . . . . . 4 M CA . 53756 1 16 . 1 . 1 4 4 MET CB C 13 29.953 . . 1 . . . . . 4 M CB . 53756 1 17 . 1 . 1 4 4 MET N N 15 122.020 . . 1 . . . . . 4 M N . 53756 1 18 . 1 . 1 5 5 ALA H H 1 8.292 . . 1 . . . . . 5 A H . 53756 1 19 . 1 . 1 5 5 ALA C C 13 174.532 . . 1 . . . . . 5 A C . 53756 1 20 . 1 . 1 5 5 ALA CA C 13 49.738 . . 1 . . . . . 5 A CA . 53756 1 21 . 1 . 1 5 5 ALA CB C 13 16.179 . . 1 . . . . . 5 A CB . 53756 1 22 . 1 . 1 5 5 ALA N N 15 125.194 . . 1 . . . . . 5 A N . 53756 1 23 . 1 . 1 6 6 ASP H H 1 8.121 . . 1 . . . . . 6 D H . 53756 1 24 . 1 . 1 6 6 ASP C C 13 172.562 . . 1 . . . . . 6 D C . 53756 1 25 . 1 . 1 6 6 ASP CA C 13 50.488 . . 1 . . . . . 6 D CA . 53756 1 26 . 1 . 1 6 6 ASP CB C 13 36.298 . . 1 . . . . . 6 D CB . 53756 1 27 . 1 . 1 6 6 ASP N N 15 118.668 . . 1 . . . . . 6 D N . 53756 1 28 . 1 . 1 7 7 ASN H H 1 8.149 . . 1 . . . . . 7 N H . 53756 1 29 . 1 . 1 7 7 ASN C C 13 172.258 . . 1 . . . . . 7 N C . 53756 1 30 . 1 . 1 7 7 ASN CA C 13 50.704 . . 1 . . . . . 7 N CA . 53756 1 31 . 1 . 1 7 7 ASN CB C 13 35.787 . . 1 . . . . . 7 N CB . 53756 1 32 . 1 . 1 7 7 ASN N N 15 119.441 . . 1 . . . . . 7 N N . 53756 1 33 . 1 . 1 8 8 LYS H H 1 7.988 . . 1 . . . . . 8 K H . 53756 1 34 . 1 . 1 8 8 LYS C C 13 173.723 . . 1 . . . . . 8 K C . 53756 1 35 . 1 . 1 8 8 LYS CA C 13 53.672 . . 1 . . . . . 8 K CA . 53756 1 36 . 1 . 1 8 8 LYS CB C 13 29.562 . . 1 . . . . . 8 K CB . 53756 1 37 . 1 . 1 8 8 LYS N N 15 120.563 . . 1 . . . . . 8 K N . 53756 1 38 . 1 . 1 9 9 PHE H H 1 7.952 . . 1 . . . . . 9 F H . 53756 1 39 . 1 . 1 9 9 PHE C C 13 174.051 . . 1 . . . . . 9 F C . 53756 1 40 . 1 . 1 9 9 PHE CA C 13 52.871 . . 1 . . . . . 9 F CA . 53756 1 41 . 1 . 1 9 9 PHE CB C 13 36.829 . . 1 . . . . . 9 F CB . 53756 1 42 . 1 . 1 9 9 PHE N N 15 120.020 . . 1 . . . . . 9 F N . 53756 1 43 . 1 . 1 10 10 ASN H H 1 8.275 . . 1 . . . . . 10 N H . 53756 1 44 . 1 . 1 10 10 ASN C C 13 172.896 . . 1 . . . . . 10 N C . 53756 1 45 . 1 . 1 10 10 ASN CA C 13 49.343 . . 1 . . . . . 10 N CA . 53756 1 46 . 1 . 1 10 10 ASN CB C 13 35.209 . . 1 . . . . . 10 N CB . 53756 1 47 . 1 . 1 10 10 ASN N N 15 120.563 . . 1 . . . . . 10 N N . 53756 1 48 . 1 . 1 11 11 LYS H H 1 8.189 . . 1 . . . . . 11 K H . 53756 1 49 . 1 . 1 11 11 LYS C C 13 175.699 . . 1 . . . . . 11 K C . 53756 1 50 . 1 . 1 11 11 LYS CA C 13 57.046 . . 1 . . . . . 11 K CA . 53756 1 51 . 1 . 1 11 11 LYS CB C 13 29.286 . . 1 . . . . . 11 K CB . 53756 1 52 . 1 . 1 11 11 LYS N N 15 118.987 . . 1 . . . . . 11 K N . 53756 1 53 . 1 . 1 12 12 GLU H H 1 8.025 . . 1 . . . . . 12 E H . 53756 1 54 . 1 . 1 12 12 GLU C C 13 176.658 . . 1 . . . . . 12 E C . 53756 1 55 . 1 . 1 12 12 GLU CA C 13 56.344 . . 1 . . . . . 12 E CA . 53756 1 56 . 1 . 1 12 12 GLU CB C 13 24.749 . . 1 . . . . . 12 E CB . 53756 1 57 . 1 . 1 12 12 GLU N N 15 119.268 . . 1 . . . . . 12 E N . 53756 1 58 . 1 . 1 13 13 GLN H H 1 8.356 . . 1 . . . . . 13 Q H . 53756 1 59 . 1 . 1 13 13 GLN C C 13 174.583 . . 1 . . . . . 13 Q C . 53756 1 60 . 1 . 1 13 13 GLN CA C 13 55.894 . . 1 . . . . . 13 Q CA . 53756 1 61 . 1 . 1 13 13 GLN CB C 13 24.379 . . 1 . . . . . 13 Q CB . 53756 1 62 . 1 . 1 13 13 GLN N N 15 121.253 . . 1 . . . . . 13 Q N . 53756 1 63 . 1 . 1 14 14 GLN H H 1 8.471 . . 1 . . . . . 14 Q H . 53756 1 64 . 1 . 1 14 14 GLN C C 13 175.607 . . 1 . . . . . 14 Q C . 53756 1 65 . 1 . 1 14 14 GLN CA C 13 55.836 . . 1 . . . . . 14 Q CA . 53756 1 66 . 1 . 1 14 14 GLN CB C 13 25.536 . . 1 . . . . . 14 Q CB . 53756 1 67 . 1 . 1 14 14 GLN N N 15 118.748 . . 1 . . . . . 14 Q N . 53756 1 68 . 1 . 1 15 15 ASN H H 1 8.090 . . 1 . . . . . 15 N H . 53756 1 69 . 1 . 1 15 15 ASN C C 13 174.393 . . 1 . . . . . 15 N C . 53756 1 70 . 1 . 1 15 15 ASN CA C 13 53.217 . . 1 . . . . . 15 N CA . 53756 1 71 . 1 . 1 15 15 ASN CB C 13 35.344 . . 1 . . . . . 15 N CB . 53756 1 72 . 1 . 1 15 15 ASN N N 15 118.009 . . 1 . . . . . 15 N N . 53756 1 73 . 1 . 1 16 16 ALA H H 1 7.853 . . 1 . . . . . 16 A H . 53756 1 74 . 1 . 1 16 16 ALA C C 13 175.482 . . 1 . . . . . 16 A C . 53756 1 75 . 1 . 1 16 16 ALA CA C 13 52.671 . . 1 . . . . . 16 A CA . 53756 1 76 . 1 . 1 16 16 ALA CB C 13 15.217 . . 1 . . . . . 16 A CB . 53756 1 77 . 1 . 1 16 16 ALA N N 15 122.748 . . 1 . . . . . 16 A N . 53756 1 78 . 1 . 1 17 17 PHE H H 1 8.037 . . 1 . . . . . 17 F H . 53756 1 79 . 1 . 1 17 17 PHE C C 13 173.490 . . 1 . . . . . 17 F C . 53756 1 80 . 1 . 1 17 17 PHE CA C 13 58.074 . . 1 . . . . . 17 F CA . 53756 1 81 . 1 . 1 17 17 PHE CB C 13 35.880 . . 1 . . . . . 17 F CB . 53756 1 82 . 1 . 1 17 17 PHE N N 15 117.869 . . 1 . . . . . 17 F N . 53756 1 83 . 1 . 1 18 18 TYR H H 1 8.021 . . 1 . . . . . 18 Y H . 53756 1 84 . 1 . 1 18 18 TYR C C 13 176.245 . . 1 . . . . . 18 Y C . 53756 1 85 . 1 . 1 18 18 TYR CA C 13 59.470 . . 1 . . . . . 18 Y CA . 53756 1 86 . 1 . 1 18 18 TYR CB C 13 35.499 . . 1 . . . . . 18 Y CB . 53756 1 87 . 1 . 1 18 18 TYR N N 15 117.383 . . 1 . . . . . 18 Y N . 53756 1 88 . 1 . 1 19 19 GLU H H 1 8.477 . . 1 . . . . . 19 E H . 53756 1 89 . 1 . 1 19 19 GLU C C 13 177.044 . . 1 . . . . . 19 E C . 53756 1 90 . 1 . 1 19 19 GLU CA C 13 56.889 . . 1 . . . . . 19 E CA . 53756 1 91 . 1 . 1 19 19 GLU CB C 13 25.532 . . 1 . . . . . 19 E CB . 53756 1 92 . 1 . 1 19 19 GLU N N 15 118.570 . . 1 . . . . . 19 E N . 53756 1 93 . 1 . 1 20 20 ILE H H 1 8.308 . . 1 . . . . . 20 I H . 53756 1 94 . 1 . 1 20 20 ILE C C 13 175.040 . . 1 . . . . . 20 I C . 53756 1 95 . 1 . 1 20 20 ILE CA C 13 62.495 . . 1 . . . . . 20 I CA . 53756 1 96 . 1 . 1 20 20 ILE CB C 13 34.277 . . 1 . . . . . 20 I CB . 53756 1 97 . 1 . 1 20 20 ILE N N 15 119.716 . . 1 . . . . . 20 I N . 53756 1 98 . 1 . 1 21 21 LEU H H 1 7.725 . . 1 . . . . . 21 L H . 53756 1 99 . 1 . 1 21 21 LEU C C 13 174.230 . . 1 . . . . . 21 L C . 53756 1 100 . 1 . 1 21 21 LEU CA C 13 54.364 . . 1 . . . . . 21 L CA . 53756 1 101 . 1 . 1 21 21 LEU CB C 13 38.968 . . 1 . . . . . 21 L CB . 53756 1 102 . 1 . 1 21 21 LEU N N 15 117.245 . . 1 . . . . . 21 L N . 53756 1 103 . 1 . 1 22 22 HIS H H 1 7.090 . . 1 . . . . . 22 H H . 53756 1 104 . 1 . 1 22 22 HIS C C 13 171.578 . . 1 . . . . . 22 H C . 53756 1 105 . 1 . 1 22 22 HIS CA C 13 53.094 . . 1 . . . . . 22 H CA . 53756 1 106 . 1 . 1 22 22 HIS CB C 13 25.969 . . 1 . . . . . 22 H CB . 53756 1 107 . 1 . 1 22 22 HIS N N 15 111.870 . . 1 . . . . . 22 H N . 53756 1 108 . 1 . 1 23 23 LEU H H 1 7.059 . . 1 . . . . . 23 L H . 53756 1 109 . 1 . 1 23 23 LEU C C 13 174.622 . . 1 . . . . . 23 L C . 53756 1 110 . 1 . 1 23 23 LEU CA C 13 50.511 . . 1 . . . . . 23 L CA . 53756 1 111 . 1 . 1 23 23 LEU CB C 13 37.441 . . 1 . . . . . 23 L CB . 53756 1 112 . 1 . 1 23 23 LEU N N 15 124.613 . . 1 . . . . . 23 L N . 53756 1 113 . 1 . 1 24 24 PRO C C 13 175.211 . . 1 . . . . . 24 P C . 53756 1 114 . 1 . 1 24 24 PRO CA C 13 62.328 . . 1 . . . . . 24 P CA . 53756 1 115 . 1 . 1 24 24 PRO CB C 13 29.625 . . 1 . . . . . 24 P CB . 53756 1 116 . 1 . 1 25 25 ASN H H 1 8.724 . . 1 . . . . . 25 N H . 53756 1 117 . 1 . 1 25 25 ASN C C 13 173.332 . . 1 . . . . . 25 N C . 53756 1 118 . 1 . 1 25 25 ASN CA C 13 49.825 . . 1 . . . . . 25 N CA . 53756 1 119 . 1 . 1 25 25 ASN CB C 13 35.790 . . 1 . . . . . 25 N CB . 53756 1 120 . 1 . 1 25 25 ASN N N 15 113.711 . . 1 . . . . . 25 N N . 53756 1 121 . 1 . 1 26 26 LEU H H 1 6.361 . . 1 . . . . . 26 L H . 53756 1 122 . 1 . 1 26 26 LEU C C 13 173.617 . . 1 . . . . . 26 L C . 53756 1 123 . 1 . 1 26 26 LEU CA C 13 51.270 . . 1 . . . . . 26 L CA . 53756 1 124 . 1 . 1 26 26 LEU CB C 13 40.390 . . 1 . . . . . 26 L CB . 53756 1 125 . 1 . 1 26 26 LEU N N 15 117.221 . . 1 . . . . . 26 L N . 53756 1 126 . 1 . 1 27 27 ASN H H 1 8.433 . . 1 . . . . . 27 N H . 53756 1 127 . 1 . 1 27 27 ASN C C 13 172.836 . . 1 . . . . . 27 N C . 53756 1 128 . 1 . 1 27 27 ASN CA C 13 48.330 . . 1 . . . . . 27 N CA . 53756 1 129 . 1 . 1 27 27 ASN CB C 13 35.731 . . 1 . . . . . 27 N CB . 53756 1 130 . 1 . 1 27 27 ASN N N 15 119.305 . . 1 . . . . . 27 N N . 53756 1 131 . 1 . 1 28 28 GLU H H 1 8.462 . . 1 . . . . . 28 E H . 53756 1 132 . 1 . 1 28 28 GLU C C 13 174.915 . . 1 . . . . . 28 E C . 53756 1 133 . 1 . 1 28 28 GLU CA C 13 56.738 . . 1 . . . . . 28 E CA . 53756 1 134 . 1 . 1 28 28 GLU CB C 13 25.234 . . 1 . . . . . 28 E CB . 53756 1 135 . 1 . 1 28 28 GLU N N 15 118.107 . . 1 . . . . . 28 E N . 53756 1 136 . 1 . 1 29 29 GLU H H 1 8.061 . . 1 . . . . . 29 E H . 53756 1 137 . 1 . 1 29 29 GLU C C 13 177.418 . . 1 . . . . . 29 E C . 53756 1 138 . 1 . 1 29 29 GLU CA C 13 56.642 . . 1 . . . . . 29 E CA . 53756 1 139 . 1 . 1 29 29 GLU CB C 13 24.433 . . 1 . . . . . 29 E CB . 53756 1 140 . 1 . 1 29 29 GLU N N 15 119.425 . . 1 . . . . . 29 E N . 53756 1 141 . 1 . 1 30 30 GLN H H 1 8.525 . . 1 . . . . . 30 Q H . 53756 1 142 . 1 . 1 30 30 GLN C C 13 176.238 . . 1 . . . . . 30 Q C . 53756 1 143 . 1 . 1 30 30 GLN CA C 13 55.093 . . 1 . . . . . 30 Q CA . 53756 1 144 . 1 . 1 30 30 GLN CB C 13 26.038 . . 1 . . . . . 30 Q CB . 53756 1 145 . 1 . 1 30 30 GLN N N 15 120.236 . . 1 . . . . . 30 Q N . 53756 1 146 . 1 . 1 31 31 ARG H H 1 8.510 . . 1 . . . . . 31 R H . 53756 1 147 . 1 . 1 31 31 ARG C C 13 174.739 . . 1 . . . . . 31 R C . 53756 1 148 . 1 . 1 31 31 ARG CA C 13 57.988 . . 1 . . . . . 31 R CA . 53756 1 149 . 1 . 1 31 31 ARG CB C 13 27.653 . . 1 . . . . . 31 R CB . 53756 1 150 . 1 . 1 31 31 ARG N N 15 119.585 . . 1 . . . . . 31 R N . 53756 1 151 . 1 . 1 32 32 ASN H H 1 8.465 . . 1 . . . . . 32 N H . 53756 1 152 . 1 . 1 32 32 ASN C C 13 175.618 . . 1 . . . . . 32 N C . 53756 1 153 . 1 . 1 32 32 ASN CA C 13 53.051 . . 1 . . . . . 32 N CA . 53756 1 154 . 1 . 1 32 32 ASN CB C 13 34.758 . . 1 . . . . . 32 N CB . 53756 1 155 . 1 . 1 32 32 ASN N N 15 115.679 . . 1 . . . . . 32 N N . 53756 1 156 . 1 . 1 33 33 GLY H H 1 7.903 . . 1 . . . . . 33 G H . 53756 1 157 . 1 . 1 33 33 GLY C C 13 173.863 . . 1 . . . . . 33 G C . 53756 1 158 . 1 . 1 33 33 GLY CA C 13 44.257 . . 1 . . . . . 33 G CA . 53756 1 159 . 1 . 1 33 33 GLY N N 15 108.219 . . 1 . . . . . 33 G N . 53756 1 160 . 1 . 1 34 34 PHE H H 1 7.687 . . 1 . . . . . 34 F H . 53756 1 161 . 1 . 1 34 34 PHE C C 13 175.240 . . 1 . . . . . 34 F C . 53756 1 162 . 1 . 1 34 34 PHE CA C 13 59.451 . . 1 . . . . . 34 F CA . 53756 1 163 . 1 . 1 34 34 PHE CB C 13 36.906 . . 1 . . . . . 34 F CB . 53756 1 164 . 1 . 1 34 34 PHE N N 15 120.332 . . 1 . . . . . 34 F N . 53756 1 165 . 1 . 1 35 35 ILE H H 1 8.111 . . 1 . . . . . 35 I H . 53756 1 166 . 1 . 1 35 35 ILE C C 13 174.927 . . 1 . . . . . 35 I C . 53756 1 167 . 1 . 1 35 35 ILE CA C 13 61.444 . . 1 . . . . . 35 I CA . 53756 1 168 . 1 . 1 35 35 ILE CB C 13 33.733 . . 1 . . . . . 35 I CB . 53756 1 169 . 1 . 1 35 35 ILE N N 15 118.891 . . 1 . . . . . 35 I N . 53756 1 170 . 1 . 1 36 36 GLN H H 1 8.220 . . 1 . . . . . 36 Q H . 53756 1 171 . 1 . 1 36 36 GLN C C 13 175.852 . . 1 . . . . . 36 Q C . 53756 1 172 . 1 . 1 36 36 GLN CA C 13 56.002 . . 1 . . . . . 36 Q CA . 53756 1 173 . 1 . 1 36 36 GLN CB C 13 25.252 . . 1 . . . . . 36 Q CB . 53756 1 174 . 1 . 1 36 36 GLN N N 15 119.021 . . 1 . . . . . 36 Q N . 53756 1 175 . 1 . 1 37 37 SER H H 1 7.931 . . 1 . . . . . 37 S H . 53756 1 176 . 1 . 1 37 37 SER C C 13 172.981 . . 1 . . . . . 37 S C . 53756 1 177 . 1 . 1 37 37 SER CA C 13 59.744 . . 1 . . . . . 37 S CA . 53756 1 178 . 1 . 1 37 37 SER CB C 13 60.687 . . 1 . . . . . 37 S CB . 53756 1 179 . 1 . 1 37 37 SER N N 15 115.510 . . 1 . . . . . 37 S N . 53756 1 180 . 1 . 1 38 38 LEU H H 1 8.117 . . 1 . . . . . 38 L H . 53756 1 181 . 1 . 1 38 38 LEU C C 13 175.127 . . 1 . . . . . 38 L C . 53756 1 182 . 1 . 1 38 38 LEU CA C 13 55.155 . . 1 . . . . . 38 L CA . 53756 1 183 . 1 . 1 38 38 LEU CB C 13 39.554 . . 1 . . . . . 38 L CB . 53756 1 184 . 1 . 1 38 38 LEU N N 15 124.277 . . 1 . . . . . 38 L N . 53756 1 185 . 1 . 1 39 39 LYS H H 1 7.930 . . 1 . . . . . 39 K H . 53756 1 186 . 1 . 1 39 39 LYS C C 13 176.277 . . 1 . . . . . 39 K C . 53756 1 187 . 1 . 1 39 39 LYS CA C 13 56.765 . . 1 . . . . . 39 K CA . 53756 1 188 . 1 . 1 39 39 LYS CB C 13 29.697 . . 1 . . . . . 39 K CB . 53756 1 189 . 1 . 1 39 39 LYS CD C 13 29.763 . . 1 . . . . . 39 K CD . 53756 1 190 . 1 . 1 39 39 LYS N N 15 115.887 . . 1 . . . . . 39 K N . 53756 1 191 . 1 . 1 40 40 ASP H H 1 7.898 . . 1 . . . . . 40 D H . 53756 1 192 . 1 . 1 40 40 ASP C C 13 173.451 . . 1 . . . . . 40 D C . 53756 1 193 . 1 . 1 40 40 ASP CA C 13 52.376 . . 1 . . . . . 40 D CA . 53756 1 194 . 1 . 1 40 40 ASP CB C 13 36.069 . . 1 . . . . . 40 D CB . 53756 1 195 . 1 . 1 40 40 ASP N N 15 115.933 . . 1 . . . . . 40 D N . 53756 1 196 . 1 . 1 41 41 ASP H H 1 7.681 . . 1 . . . . . 41 D H . 53756 1 197 . 1 . 1 41 41 ASP C C 13 169.218 . . 1 . . . . . 41 D C . 53756 1 198 . 1 . 1 41 41 ASP CA C 13 48.331 . . 1 . . . . . 41 D CA . 53756 1 199 . 1 . 1 41 41 ASP CB C 13 35.799 . . 1 . . . . . 41 D CB . 53756 1 200 . 1 . 1 41 41 ASP N N 15 115.193 . . 1 . . . . . 41 D N . 53756 1 201 . 1 . 1 42 42 PRO C C 13 175.879 . . 1 . . . . . 42 P C . 53756 1 202 . 1 . 1 42 42 PRO CA C 13 62.377 . . 1 . . . . . 42 P CA . 53756 1 203 . 1 . 1 42 42 PRO CB C 13 28.778 . . 1 . . . . . 42 P CB . 53756 1 204 . 1 . 1 43 43 SER H H 1 8.061 . . 1 . . . . . 43 S H . 53756 1 205 . 1 . 1 43 43 SER C C 13 173.370 . . 1 . . . . . 43 S C . 53756 1 206 . 1 . 1 43 43 SER CA C 13 58.119 . . 1 . . . . . 43 S CA . 53756 1 207 . 1 . 1 43 43 SER CB C 13 59.853 . . 1 . . . . . 43 S CB . 53756 1 208 . 1 . 1 43 43 SER N N 15 112.336 . . 1 . . . . . 43 S N . 53756 1 209 . 1 . 1 44 44 GLN H H 1 7.765 . . 1 . . . . . 44 Q H . 53756 1 210 . 1 . 1 44 44 GLN C C 13 173.397 . . 1 . . . . . 44 Q C . 53756 1 211 . 1 . 1 44 44 GLN CA C 13 52.308 . . 1 . . . . . 44 Q CA . 53756 1 212 . 1 . 1 44 44 GLN CB C 13 25.033 . . 1 . . . . . 44 Q CB . 53756 1 213 . 1 . 1 44 44 GLN N N 15 120.161 . . 1 . . . . . 44 Q N . 53756 1 214 . 1 . 1 45 45 SER H H 1 7.639 . . 1 . . . . . 45 S H . 53756 1 215 . 1 . 1 45 45 SER C C 13 171.521 . . 1 . . . . . 45 S C . 53756 1 216 . 1 . 1 45 45 SER CA C 13 60.770 . . 1 . . . . . 45 S CA . 53756 1 217 . 1 . 1 45 45 SER CB C 13 59.902 . . 1 . . . . . 45 S CB . 53756 1 218 . 1 . 1 45 45 SER N N 15 115.422 . . 1 . . . . . 45 S N . 53756 1 219 . 1 . 1 46 46 ALA H H 1 8.377 . . 1 . . . . . 46 A H . 53756 1 220 . 1 . 1 46 46 ALA C C 13 178.215 . . 1 . . . . . 46 A C . 53756 1 221 . 1 . 1 46 46 ALA CA C 13 52.767 . . 1 . . . . . 46 A CA . 53756 1 222 . 1 . 1 46 46 ALA CB C 13 14.865 . . 1 . . . . . 46 A CB . 53756 1 223 . 1 . 1 46 46 ALA N N 15 122.876 . . 1 . . . . . 46 A N . 53756 1 224 . 1 . 1 47 47 ASN H H 1 7.784 . . 1 . . . . . 47 N H . 53756 1 225 . 1 . 1 47 47 ASN C C 13 175.084 . . 1 . . . . . 47 N C . 53756 1 226 . 1 . 1 47 47 ASN CA C 13 52.976 . . 1 . . . . . 47 N CA . 53756 1 227 . 1 . 1 47 47 ASN CB C 13 35.216 . . 1 . . . . . 47 N CB . 53756 1 228 . 1 . 1 47 47 ASN N N 15 118.583 . . 1 . . . . . 47 N N . 53756 1 229 . 1 . 1 48 48 LEU H H 1 8.394 . . 1 . . . . . 48 L H . 53756 1 230 . 1 . 1 48 48 LEU C C 13 175.621 . . 1 . . . . . 48 L C . 53756 1 231 . 1 . 1 48 48 LEU CA C 13 55.015 . . 1 . . . . . 48 L CA . 53756 1 232 . 1 . 1 48 48 LEU CB C 13 39.529 . . 1 . . . . . 48 L CB . 53756 1 233 . 1 . 1 48 48 LEU N N 15 121.317 . . 1 . . . . . 48 L N . 53756 1 234 . 1 . 1 49 49 LEU H H 1 8.310 . . 1 . . . . . 49 L H . 53756 1 235 . 1 . 1 49 49 LEU C C 13 175.239 . . 1 . . . . . 49 L C . 53756 1 236 . 1 . 1 49 49 LEU CA C 13 55.103 . . 1 . . . . . 49 L CA . 53756 1 237 . 1 . 1 49 49 LEU CB C 13 38.955 . . 1 . . . . . 49 L CB . 53756 1 238 . 1 . 1 49 49 LEU N N 15 118.657 . . 1 . . . . . 49 L N . 53756 1 239 . 1 . 1 50 50 ALA H H 1 7.481 . . 1 . . . . . 50 A H . 53756 1 240 . 1 . 1 50 50 ALA C C 13 178.512 . . 1 . . . . . 50 A C . 53756 1 241 . 1 . 1 50 50 ALA CA C 13 52.468 . . 1 . . . . . 50 A CA . 53756 1 242 . 1 . 1 50 50 ALA CB C 13 14.870 . . 1 . . . . . 50 A CB . 53756 1 243 . 1 . 1 50 50 ALA N N 15 119.835 . . 1 . . . . . 50 A N . 53756 1 244 . 1 . 1 51 51 GLU H H 1 7.942 . . 1 . . . . . 51 E H . 53756 1 245 . 1 . 1 51 51 GLU C C 13 176.010 . . 1 . . . . . 51 E C . 53756 1 246 . 1 . 1 51 51 GLU CA C 13 55.813 . . 1 . . . . . 51 E CA . 53756 1 247 . 1 . 1 51 51 GLU CB C 13 25.621 . . 1 . . . . . 51 E CB . 53756 1 248 . 1 . 1 51 51 GLU N N 15 118.818 . . 1 . . . . . 51 E N . 53756 1 249 . 1 . 1 52 52 ALA H H 1 8.195 . . 1 . . . . . 52 A H . 53756 1 250 . 1 . 1 52 52 ALA C C 13 176.621 . . 1 . . . . . 52 A C . 53756 1 251 . 1 . 1 52 52 ALA CA C 13 52.427 . . 1 . . . . . 52 A CA . 53756 1 252 . 1 . 1 52 52 ALA CB C 13 14.586 . . 1 . . . . . 52 A CB . 53756 1 253 . 1 . 1 52 52 ALA N N 15 123.856 . . 1 . . . . . 52 A N . 53756 1 254 . 1 . 1 53 53 LYS H H 1 8.354 . . 1 . . . . . 53 K H . 53756 1 255 . 1 . 1 53 53 LYS C C 13 175.842 . . 1 . . . . . 53 K C . 53756 1 256 . 1 . 1 53 53 LYS CA C 13 57.406 . . 1 . . . . . 53 K CA . 53756 1 257 . 1 . 1 53 53 LYS CB C 13 29.493 . . 1 . . . . . 53 K CB . 53756 1 258 . 1 . 1 53 53 LYS N N 15 118.190 . . 1 . . . . . 53 K N . 53756 1 259 . 1 . 1 54 54 LYS H H 1 7.552 . . 1 . . . . . 54 K H . 53756 1 260 . 1 . 1 54 54 LYS C C 13 176.949 . . 1 . . . . . 54 K C . 53756 1 261 . 1 . 1 54 54 LYS CA C 13 56.906 . . 1 . . . . . 54 K CA . 53756 1 262 . 1 . 1 54 54 LYS CB C 13 29.548 . . 1 . . . . . 54 K CB . 53756 1 263 . 1 . 1 54 54 LYS N N 15 119.806 . . 1 . . . . . 54 K N . 53756 1 264 . 1 . 1 55 55 LEU H H 1 7.696 . . 1 . . . . . 55 L H . 53756 1 265 . 1 . 1 55 55 LEU C C 13 175.220 . . 1 . . . . . 55 L C . 53756 1 266 . 1 . 1 55 55 LEU CA C 13 54.796 . . 1 . . . . . 55 L CA . 53756 1 267 . 1 . 1 55 55 LEU CB C 13 39.294 . . 1 . . . . . 55 L CB . 53756 1 268 . 1 . 1 55 55 LEU N N 15 121.773 . . 1 . . . . . 55 L N . 53756 1 269 . 1 . 1 56 56 ASN H H 1 8.420 . . 1 . . . . . 56 N H . 53756 1 270 . 1 . 1 56 56 ASN C C 13 174.856 . . 1 . . . . . 56 N C . 53756 1 271 . 1 . 1 56 56 ASN CA C 13 55.038 . . 1 . . . . . 56 N CA . 53756 1 272 . 1 . 1 56 56 ASN CB C 13 39.002 . . 1 . . . . . 56 N CB . 53756 1 273 . 1 . 1 56 56 ASN N N 15 116.719 . . 1 . . . . . 56 N N . 53756 1 274 . 1 . 1 57 57 ASP H H 1 8.136 . . 1 . . . . . 57 D H . 53756 1 275 . 1 . 1 57 57 ASP C C 13 175.522 . . 1 . . . . . 57 D C . 53756 1 276 . 1 . 1 57 57 ASP CA C 13 53.455 . . 1 . . . . . 57 D CA . 53756 1 277 . 1 . 1 57 57 ASP CB C 13 35.793 . . 1 . . . . . 57 D CB . 53756 1 278 . 1 . 1 57 57 ASP N N 15 118.030 . . 1 . . . . . 57 D N . 53756 1 279 . 1 . 1 58 58 ALA H H 1 7.884 . . 1 . . . . . 58 A H . 53756 1 280 . 1 . 1 58 58 ALA C C 13 176.417 . . 1 . . . . . 58 A C . 53756 1 281 . 1 . 1 58 58 ALA CA C 13 51.415 . . 1 . . . . . 58 A CA . 53756 1 282 . 1 . 1 58 58 ALA CB C 13 15.613 . . 1 . . . . . 58 A CB . 53756 1 283 . 1 . 1 58 58 ALA N N 15 123.077 . . 1 . . . . . 58 A N . 53756 1 284 . 1 . 1 59 59 GLN H H 1 7.332 . . 1 . . . . . 59 Q H . 53756 1 285 . 1 . 1 59 59 GLN C C 13 171.257 . . 1 . . . . . 59 Q C . 53756 1 286 . 1 . 1 59 59 GLN CA C 13 52.179 . . 1 . . . . . 59 Q CA . 53756 1 287 . 1 . 1 59 59 GLN CB C 13 25.206 . . 1 . . . . . 59 Q CB . 53756 1 288 . 1 . 1 59 59 GLN N N 15 114.954 . . 1 . . . . . 59 Q N . 53756 1 289 . 1 . 1 60 60 ALA H H 1 6.940 . . 1 . . . . . 60 A H . 53756 1 290 . 1 . 1 60 60 ALA C C 13 172.716 . . 1 . . . . . 60 A C . 53756 1 291 . 1 . 1 60 60 ALA CA C 13 48.207 . . 1 . . . . . 60 A CA . 53756 1 292 . 1 . 1 60 60 ALA CB C 13 14.886 . . 1 . . . . . 60 A CB . 53756 1 293 . 1 . 1 60 60 ALA N N 15 124.237 . . 1 . . . . . 60 A N . 53756 1 294 . 1 . 1 61 61 PRO C C 13 173.762 . . 1 . . . . . 61 P C . 53756 1 295 . 1 . 1 61 61 PRO CA C 13 60.411 . . 1 . . . . . 61 P CA . 53756 1 296 . 1 . 1 61 61 PRO CB C 13 28.972 . . 1 . . . . . 61 P CB . 53756 1 297 . 1 . 1 62 62 LYS H H 1 8.224 . . 1 . . . . . 62 K H . 53756 1 298 . 1 . 1 62 62 LYS C C 13 177.214 . . 1 . . . . . 62 K C . 53756 1 299 . 1 . 1 62 62 LYS CA C 13 53.501 . . 1 . . . . . 62 K CA . 53756 1 300 . 1 . 1 62 62 LYS CB C 13 30.261 . . 1 . . . . . 62 K CB . 53756 1 301 . 1 . 1 62 62 LYS N N 15 124.918 . . 1 . . . . . 62 K N . 53756 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 53756 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Staphylococcus aureus protein A, immunoglobulin-binding B domain, wild type at pH 5.0' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _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 9 '3D HNCACB' . . . 53756 2 10 '3D HN(CO)CACB' . . . 53756 2 11 '3D HNCA' . . . 53756 2 12 '3D HN(CO)CA' . . . 53756 2 13 '3D HNCO' . . . 53756 2 14 '3D HN(CA)CO' . . . 53756 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53756 2 2 $software_2 . . 53756 2 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 SER C C 13 171.628 . . 1 . . . . . 2 S C . 53756 2 2 . 1 . 1 2 2 SER CA C 13 55.538 . . 1 . . . . . 2 S CA . 53756 2 3 . 1 . 1 2 2 SER CB C 13 61.404 . . 1 . . . . . 2 S CB . 53756 2 4 . 1 . 1 3 3 HIS H H 1 8.652 . . 1 . . . . . 3 H H . 53756 2 5 . 1 . 1 3 3 HIS C C 13 171.746 . . 1 . . . . . 3 H C . 53756 2 6 . 1 . 1 3 3 HIS CA C 13 52.789 . . 1 . . . . . 3 H CA . 53756 2 7 . 1 . 1 3 3 HIS CB C 13 26.445 . . 1 . . . . . 3 H CB . 53756 2 8 . 1 . 1 3 3 HIS N N 15 120.582 . . 1 . . . . . 3 H N . 53756 2 9 . 1 . 1 4 4 MET H H 1 8.404 . . 1 . . . . . 4 M H . 53756 2 10 . 1 . 1 4 4 MET C C 13 173.085 . . 1 . . . . . 4 M C . 53756 2 11 . 1 . 1 4 4 MET CA C 13 52.838 . . 1 . . . . . 4 M CA . 53756 2 12 . 1 . 1 4 4 MET CB C 13 30.264 . . 1 . . . . . 4 M CB . 53756 2 13 . 1 . 1 4 4 MET N N 15 121.917 . . 1 . . . . . 4 M N . 53756 2 14 . 1 . 1 5 5 ALA H H 1 8.318 . . 1 . . . . . 5 A H . 53756 2 15 . 1 . 1 5 5 ALA C C 13 174.396 . . 1 . . . . . 5 A C . 53756 2 16 . 1 . 1 5 5 ALA CA C 13 49.804 . . 1 . . . . . 5 A CA . 53756 2 17 . 1 . 1 5 5 ALA CB C 13 16.417 . . 1 . . . . . 5 A CB . 53756 2 18 . 1 . 1 5 5 ALA N N 15 124.946 . . 1 . . . . . 5 A N . 53756 2 19 . 1 . 1 6 6 ASP H H 1 7.927 . . 1 . . . . . 6 D H . 53756 2 20 . 1 . 1 6 6 ASP C C 13 173.278 . . 1 . . . . . 6 D C . 53756 2 21 . 1 . 1 6 6 ASP CA C 13 51.414 . . 1 . . . . . 6 D CA . 53756 2 22 . 1 . 1 6 6 ASP CB C 13 38.587 . . 1 . . . . . 6 D CB . 53756 2 23 . 1 . 1 6 6 ASP N N 15 119.473 . . 1 . . . . . 6 D N . 53756 2 24 . 1 . 1 7 7 ASN H H 1 8.204 . . 1 . . . . . 7 N H . 53756 2 25 . 1 . 1 7 7 ASN C C 13 172.371 . . 1 . . . . . 7 N C . 53756 2 26 . 1 . 1 7 7 ASN CA C 13 50.854 . . 1 . . . . . 7 N CA . 53756 2 27 . 1 . 1 7 7 ASN CB C 13 36.065 . . 1 . . . . . 7 N CB . 53756 2 28 . 1 . 1 7 7 ASN N N 15 119.290 . . 1 . . . . . 7 N N . 53756 2 29 . 1 . 1 8 8 LYS H H 1 8.158 . . 1 . . . . . 8 K H . 53756 2 30 . 1 . 1 8 8 LYS C C 13 173.761 . . 1 . . . . . 8 K C . 53756 2 31 . 1 . 1 8 8 LYS CA C 13 53.689 . . 1 . . . . . 8 K CA . 53756 2 32 . 1 . 1 8 8 LYS CB C 13 29.691 . . 1 . . . . . 8 K CB . 53756 2 33 . 1 . 1 8 8 LYS N N 15 120.610 . . 1 . . . . . 8 K N . 53756 2 34 . 1 . 1 9 9 PHE H H 1 7.985 . . 1 . . . . . 9 F H . 53756 2 35 . 1 . 1 9 9 PHE C C 13 174.216 . . 1 . . . . . 9 F C . 53756 2 36 . 1 . 1 9 9 PHE CA C 13 52.706 . . 1 . . . . . 9 F CA . 53756 2 37 . 1 . 1 9 9 PHE CB C 13 37.081 . . 1 . . . . . 9 F CB . 53756 2 38 . 1 . 1 9 9 PHE N N 15 119.865 . . 1 . . . . . 9 F N . 53756 2 39 . 1 . 1 10 10 ASN H H 1 8.413 . . 1 . . . . . 10 N H . 53756 2 40 . 1 . 1 10 10 ASN C C 13 172.999 . . 1 . . . . . 10 N C . 53756 2 41 . 1 . 1 10 10 ASN CA C 13 49.297 . . 1 . . . . . 10 N CA . 53756 2 42 . 1 . 1 10 10 ASN CB C 13 35.355 . . 1 . . . . . 10 N CB . 53756 2 43 . 1 . 1 10 10 ASN N N 15 120.902 . . 1 . . . . . 10 N N . 53756 2 44 . 1 . 1 11 11 LYS H H 1 8.289 . . 1 . . . . . 11 K H . 53756 2 45 . 1 . 1 11 11 LYS C C 13 175.720 . . 1 . . . . . 11 K C . 53756 2 46 . 1 . 1 11 11 LYS CA C 13 57.371 . . 1 . . . . . 11 K CA . 53756 2 47 . 1 . 1 11 11 LYS CB C 13 29.513 . . 1 . . . . . 11 K CB . 53756 2 48 . 1 . 1 11 11 LYS N N 15 118.922 . . 1 . . . . . 11 K N . 53756 2 49 . 1 . 1 12 12 GLU H H 1 8.229 . . 1 . . . . . 12 E H . 53756 2 50 . 1 . 1 12 12 GLU C C 13 177.292 . . 1 . . . . . 12 E C . 53756 2 51 . 1 . 1 12 12 GLU CA C 13 57.069 . . 1 . . . . . 12 E CA . 53756 2 52 . 1 . 1 12 12 GLU CB C 13 26.122 . . 1 . . . . . 12 E CB . 53756 2 53 . 1 . 1 12 12 GLU N N 15 119.674 . . 1 . . . . . 12 E N . 53756 2 54 . 1 . 1 13 13 GLN H H 1 8.485 . . 1 . . . . . 13 Q H . 53756 2 55 . 1 . 1 13 13 GLN C C 13 174.871 . . 1 . . . . . 13 Q C . 53756 2 56 . 1 . 1 13 13 GLN CA C 13 56.067 . . 1 . . . . . 13 Q CA . 53756 2 57 . 1 . 1 13 13 GLN CB C 13 24.447 . . 1 . . . . . 13 Q CB . 53756 2 58 . 1 . 1 13 13 GLN N N 15 121.378 . . 1 . . . . . 13 Q N . 53756 2 59 . 1 . 1 14 14 GLN H H 1 8.645 . . 1 . . . . . 14 Q H . 53756 2 60 . 1 . 1 14 14 GLN C C 13 175.644 . . 1 . . . . . 14 Q C . 53756 2 61 . 1 . 1 14 14 GLN CA C 13 56.256 . . 1 . . . . . 14 Q CA . 53756 2 62 . 1 . 1 14 14 GLN CB C 13 25.788 . . 1 . . . . . 14 Q CB . 53756 2 63 . 1 . 1 14 14 GLN N N 15 119.009 . . 1 . . . . . 14 Q N . 53756 2 64 . 1 . 1 15 15 ASN H H 1 8.248 . . 1 . . . . . 15 N H . 53756 2 65 . 1 . 1 15 15 ASN C C 13 174.704 . . 1 . . . . . 15 N C . 53756 2 66 . 1 . 1 15 15 ASN CA C 13 53.583 . . 1 . . . . . 15 N CA . 53756 2 67 . 1 . 1 15 15 ASN CB C 13 35.448 . . 1 . . . . . 15 N CB . 53756 2 68 . 1 . 1 15 15 ASN N N 15 117.970 . . 1 . . . . . 15 N N . 53756 2 69 . 1 . 1 16 16 ALA H H 1 7.883 . . 1 . . . . . 16 A H . 53756 2 70 . 1 . 1 16 16 ALA C C 13 175.513 . . 1 . . . . . 16 A C . 53756 2 71 . 1 . 1 16 16 ALA CA C 13 52.819 . . 1 . . . . . 16 A CA . 53756 2 72 . 1 . 1 16 16 ALA CB C 13 15.448 . . 1 . . . . . 16 A CB . 53756 2 73 . 1 . 1 16 16 ALA N N 15 122.611 . . 1 . . . . . 16 A N . 53756 2 74 . 1 . 1 17 17 PHE H H 1 8.112 . . 1 . . . . . 17 F H . 53756 2 75 . 1 . 1 17 17 PHE C C 13 173.485 . . 1 . . . . . 17 F C . 53756 2 76 . 1 . 1 17 17 PHE CA C 13 58.363 . . 1 . . . . . 17 F CA . 53756 2 77 . 1 . 1 17 17 PHE CB C 13 36.190 . . 1 . . . . . 17 F CB . 53756 2 78 . 1 . 1 17 17 PHE N N 15 117.969 . . 1 . . . . . 17 F N . 53756 2 79 . 1 . 1 18 18 TYR H H 1 8.101 . . 1 . . . . . 18 Y H . 53756 2 80 . 1 . 1 18 18 TYR C C 13 176.168 . . 1 . . . . . 18 Y C . 53756 2 81 . 1 . 1 18 18 TYR CA C 13 59.499 . . 1 . . . . . 18 Y CA . 53756 2 82 . 1 . 1 18 18 TYR CB C 13 35.530 . . 1 . . . . . 18 Y CB . 53756 2 83 . 1 . 1 18 18 TYR N N 15 117.003 . . 1 . . . . . 18 Y N . 53756 2 84 . 1 . 1 19 19 GLU H H 1 8.515 . . 1 . . . . . 19 E H . 53756 2 85 . 1 . 1 19 19 GLU C C 13 177.651 . . 1 . . . . . 19 E C . 53756 2 86 . 1 . 1 19 19 GLU CA C 13 57.674 . . 1 . . . . . 19 E CA . 53756 2 87 . 1 . 1 19 19 GLU CB C 13 26.865 . . 1 . . . . . 19 E CB . 53756 2 88 . 1 . 1 19 19 GLU N N 15 119.387 . . 1 . . . . . 19 E N . 53756 2 89 . 1 . 1 20 20 ILE H H 1 8.405 . . 1 . . . . . 20 I H . 53756 2 90 . 1 . 1 20 20 ILE C C 13 175.298 . . 1 . . . . . 20 I C . 53756 2 91 . 1 . 1 20 20 ILE CA C 13 63.031 . . 1 . . . . . 20 I CA . 53756 2 92 . 1 . 1 20 20 ILE CB C 13 34.775 . . 1 . . . . . 20 I CB . 53756 2 93 . 1 . 1 20 20 ILE N N 15 119.681 . . 1 . . . . . 20 I N . 53756 2 94 . 1 . 1 21 21 LEU H H 1 7.841 . . 1 . . . . . 21 L H . 53756 2 95 . 1 . 1 21 21 LEU C C 13 174.336 . . 1 . . . . . 21 L C . 53756 2 96 . 1 . 1 21 21 LEU CA C 13 54.662 . . 1 . . . . . 21 L CA . 53756 2 97 . 1 . 1 21 21 LEU CB C 13 39.272 . . 1 . . . . . 21 L CB . 53756 2 98 . 1 . 1 21 21 LEU N N 15 117.575 . . 1 . . . . . 21 L N . 53756 2 99 . 1 . 1 22 22 HIS H H 1 7.220 . . 1 . . . . . 22 H H . 53756 2 100 . 1 . 1 22 22 HIS C C 13 171.829 . . 1 . . . . . 22 H C . 53756 2 101 . 1 . 1 22 22 HIS CA C 13 53.058 . . 1 . . . . . 22 H CA . 53756 2 102 . 1 . 1 22 22 HIS CB C 13 26.429 . . 1 . . . . . 22 H CB . 53756 2 103 . 1 . 1 22 22 HIS N N 15 111.949 . . 1 . . . . . 22 H N . 53756 2 104 . 1 . 1 23 23 LEU H H 1 7.174 . . 1 . . . . . 23 L H . 53756 2 105 . 1 . 1 23 23 LEU C C 13 174.897 . . 1 . . . . . 23 L C . 53756 2 106 . 1 . 1 23 23 LEU CA C 13 50.787 . . 1 . . . . . 23 L CA . 53756 2 107 . 1 . 1 23 23 LEU CB C 13 37.725 . . 1 . . . . . 23 L CB . 53756 2 108 . 1 . 1 23 23 LEU N N 15 124.391 . . 1 . . . . . 23 L N . 53756 2 109 . 1 . 1 24 24 PRO C C 13 175.416 . . 1 . . . . . 24 P C . 53756 2 110 . 1 . 1 24 24 PRO CA C 13 62.441 . . 1 . . . . . 24 P CA . 53756 2 111 . 1 . 1 24 24 PRO CB C 13 29.820 . . 1 . . . . . 24 P CB . 53756 2 112 . 1 . 1 25 25 ASN H H 1 8.842 . . 1 . . . . . 25 N H . 53756 2 113 . 1 . 1 25 25 ASN C C 13 173.439 . . 1 . . . . . 25 N C . 53756 2 114 . 1 . 1 25 25 ASN CA C 13 50.046 . . 1 . . . . . 25 N CA . 53756 2 115 . 1 . 1 25 25 ASN CB C 13 35.936 . . 1 . . . . . 25 N CB . 53756 2 116 . 1 . 1 25 25 ASN N N 15 114.006 . . 1 . . . . . 25 N N . 53756 2 117 . 1 . 1 26 26 LEU H H 1 6.476 . . 1 . . . . . 26 L H . 53756 2 118 . 1 . 1 26 26 LEU C C 13 173.825 . . 1 . . . . . 26 L C . 53756 2 119 . 1 . 1 26 26 LEU CA C 13 51.534 . . 1 . . . . . 26 L CA . 53756 2 120 . 1 . 1 26 26 LEU CB C 13 40.563 . . 1 . . . . . 26 L CB . 53756 2 121 . 1 . 1 26 26 LEU N N 15 117.166 . . 1 . . . . . 26 L N . 53756 2 122 . 1 . 1 27 27 ASN H H 1 8.514 . . 1 . . . . . 27 N H . 53756 2 123 . 1 . 1 27 27 ASN C C 13 173.114 . . 1 . . . . . 27 N C . 53756 2 124 . 1 . 1 27 27 ASN CA C 13 48.574 . . 1 . . . . . 27 N CA . 53756 2 125 . 1 . 1 27 27 ASN CB C 13 35.857 . . 1 . . . . . 27 N CB . 53756 2 126 . 1 . 1 27 27 ASN N N 15 119.260 . . 1 . . . . . 27 N N . 53756 2 127 . 1 . 1 28 28 GLU H H 1 8.548 . . 1 . . . . . 28 E H . 53756 2 128 . 1 . 1 28 28 GLU C C 13 175.411 . . 1 . . . . . 28 E C . 53756 2 129 . 1 . 1 28 28 GLU CA C 13 57.175 . . 1 . . . . . 28 E CA . 53756 2 130 . 1 . 1 28 28 GLU CB C 13 26.683 . . 1 . . . . . 28 E CB . 53756 2 131 . 1 . 1 28 28 GLU N N 15 118.352 . . 1 . . . . . 28 E N . 53756 2 132 . 1 . 1 29 29 GLU H H 1 8.196 . . 1 . . . . . 29 E H . 53756 2 133 . 1 . 1 29 29 GLU C C 13 177.835 . . 1 . . . . . 29 E C . 53756 2 134 . 1 . 1 29 29 GLU CA C 13 57.120 . . 1 . . . . . 29 E CA . 53756 2 135 . 1 . 1 29 29 GLU CB C 13 26.075 . . 1 . . . . . 29 E CB . 53756 2 136 . 1 . 1 29 29 GLU N N 15 119.854 . . 1 . . . . . 29 E N . 53756 2 137 . 1 . 1 30 30 GLN H H 1 8.574 . . 1 . . . . . 30 Q H . 53756 2 138 . 1 . 1 30 30 GLN C C 13 176.362 . . 1 . . . . . 30 Q C . 53756 2 139 . 1 . 1 30 30 GLN CA C 13 55.239 . . 1 . . . . . 30 Q CA . 53756 2 140 . 1 . 1 30 30 GLN CB C 13 26.124 . . 1 . . . . . 30 Q CB . 53756 2 141 . 1 . 1 30 30 GLN N N 15 119.979 . . 1 . . . . . 30 Q N . 53756 2 142 . 1 . 1 31 31 ARG H H 1 8.597 . . 1 . . . . . 31 R H . 53756 2 143 . 1 . 1 31 31 ARG C C 13 174.988 . . 1 . . . . . 31 R C . 53756 2 144 . 1 . 1 31 31 ARG CA C 13 58.145 . . 1 . . . . . 31 R CA . 53756 2 145 . 1 . 1 31 31 ARG CB C 13 27.803 . . 1 . . . . . 31 R CB . 53756 2 146 . 1 . 1 31 31 ARG N N 15 119.654 . . 1 . . . . . 31 R N . 53756 2 147 . 1 . 1 32 32 ASN H H 1 8.586 . . 1 . . . . . 32 N H . 53756 2 148 . 1 . 1 32 32 ASN C C 13 175.712 . . 1 . . . . . 32 N C . 53756 2 149 . 1 . 1 32 32 ASN CA C 13 53.330 . . 1 . . . . . 32 N CA . 53756 2 150 . 1 . 1 32 32 ASN CB C 13 35.066 . . 1 . . . . . 32 N CB . 53756 2 151 . 1 . 1 32 32 ASN N N 15 115.747 . . 1 . . . . . 32 N N . 53756 2 152 . 1 . 1 33 33 GLY H H 1 8.000 . . 1 . . . . . 33 G H . 53756 2 153 . 1 . 1 33 33 GLY C C 13 173.955 . . 1 . . . . . 33 G C . 53756 2 154 . 1 . 1 33 33 GLY CA C 13 44.478 . . 1 . . . . . 33 G CA . 53756 2 155 . 1 . 1 33 33 GLY N N 15 108.479 . . 1 . . . . . 33 G N . 53756 2 156 . 1 . 1 34 34 PHE H H 1 7.761 . . 1 . . . . . 34 F H . 53756 2 157 . 1 . 1 34 34 PHE C C 13 175.323 . . 1 . . . . . 34 F C . 53756 2 158 . 1 . 1 34 34 PHE CA C 13 59.498 . . 1 . . . . . 34 F CA . 53756 2 159 . 1 . 1 34 34 PHE CB C 13 37.095 . . 1 . . . . . 34 F CB . 53756 2 160 . 1 . 1 34 34 PHE N N 15 120.323 . . 1 . . . . . 34 F N . 53756 2 161 . 1 . 1 35 35 ILE H H 1 8.212 . . 1 . . . . . 35 I H . 53756 2 162 . 1 . 1 35 35 ILE C C 13 175.028 . . 1 . . . . . 35 I C . 53756 2 163 . 1 . 1 35 35 ILE CA C 13 61.702 . . 1 . . . . . 35 I CA . 53756 2 164 . 1 . 1 35 35 ILE CB C 13 33.980 . . 1 . . . . . 35 I CB . 53756 2 165 . 1 . 1 35 35 ILE N N 15 118.531 . . 1 . . . . . 35 I N . 53756 2 166 . 1 . 1 36 36 GLN H H 1 8.381 . . 1 . . . . . 36 Q H . 53756 2 167 . 1 . 1 36 36 GLN C C 13 175.690 . . 1 . . . . . 36 Q C . 53756 2 168 . 1 . 1 36 36 GLN CA C 13 56.136 . . 1 . . . . . 36 Q CA . 53756 2 169 . 1 . 1 36 36 GLN CB C 13 25.389 . . 1 . . . . . 36 Q CB . 53756 2 170 . 1 . 1 36 36 GLN N N 15 119.337 . . 1 . . . . . 36 Q N . 53756 2 171 . 1 . 1 37 37 SER H H 1 7.966 . . 1 . . . . . 37 S H . 53756 2 172 . 1 . 1 37 37 SER C C 13 173.276 . . 1 . . . . . 37 S C . 53756 2 173 . 1 . 1 37 37 SER CA C 13 59.879 . . 1 . . . . . 37 S CA . 53756 2 174 . 1 . 1 37 37 SER CB C 13 60.803 . . 1 . . . . . 37 S CB . 53756 2 175 . 1 . 1 37 37 SER N N 15 115.173 . . 1 . . . . . 37 S N . 53756 2 176 . 1 . 1 38 38 LEU H H 1 8.115 . . 1 . . . . . 38 L H . 53756 2 177 . 1 . 1 38 38 LEU C C 13 174.874 . . 1 . . . . . 38 L C . 53756 2 178 . 1 . 1 38 38 LEU CA C 13 55.192 . . 1 . . . . . 38 L CA . 53756 2 179 . 1 . 1 38 38 LEU CB C 13 39.716 . . 1 . . . . . 38 L CB . 53756 2 180 . 1 . 1 38 38 LEU N N 15 124.185 . . 1 . . . . . 38 L N . 53756 2 181 . 1 . 1 39 39 LYS H H 1 7.963 . . 1 . . . . . 39 K H . 53756 2 182 . 1 . 1 39 39 LYS C C 13 176.312 . . 1 . . . . . 39 K C . 53756 2 183 . 1 . 1 39 39 LYS CA C 13 56.951 . . 1 . . . . . 39 K CA . 53756 2 184 . 1 . 1 39 39 LYS CB C 13 29.867 . . 1 . . . . . 39 K CB . 53756 2 185 . 1 . 1 39 39 LYS N N 15 115.815 . . 1 . . . . . 39 K N . 53756 2 186 . 1 . 1 40 40 ASP H H 1 8.043 . . 1 . . . . . 40 D H . 53756 2 187 . 1 . 1 40 40 ASP C C 13 174.602 . . 1 . . . . . 40 D C . 53756 2 188 . 1 . 1 40 40 ASP CA C 13 53.938 . . 1 . . . . . 40 D CA . 53756 2 189 . 1 . 1 40 40 ASP CB C 13 38.081 . . 1 . . . . . 40 D CB . 53756 2 190 . 1 . 1 40 40 ASP N N 15 117.841 . . 1 . . . . . 40 D N . 53756 2 191 . 1 . 1 41 41 ASP H H 1 7.593 . . 1 . . . . . 41 D H . 53756 2 192 . 1 . 1 41 41 ASP C C 13 170.222 . . 1 . . . . . 41 D C . 53756 2 193 . 1 . 1 41 41 ASP CA C 13 49.080 . . 1 . . . . . 41 D CA . 53756 2 194 . 1 . 1 41 41 ASP CB C 13 37.589 . . 1 . . . . . 41 D CB . 53756 2 195 . 1 . 1 41 41 ASP N N 15 114.040 . . 1 . . . . . 41 D N . 53756 2 196 . 1 . 1 42 42 PRO C C 13 175.803 . . 1 . . . . . 42 P C . 53756 2 197 . 1 . 1 42 42 PRO CA C 13 62.041 . . 1 . . . . . 42 P CA . 53756 2 198 . 1 . 1 42 42 PRO CB C 13 29.190 . . 1 . . . . . 42 P CB . 53756 2 199 . 1 . 1 43 43 SER H H 1 8.015 . . 1 . . . . . 43 S H . 53756 2 200 . 1 . 1 43 43 SER C C 13 173.549 . . 1 . . . . . 43 S C . 53756 2 201 . 1 . 1 43 43 SER CA C 13 58.431 . . 1 . . . . . 43 S CA . 53756 2 202 . 1 . 1 43 43 SER CB C 13 60.145 . . 1 . . . . . 43 S CB . 53756 2 203 . 1 . 1 43 43 SER N N 15 113.065 . . 1 . . . . . 43 S N . 53756 2 204 . 1 . 1 44 44 GLN H H 1 7.821 . . 1 . . . . . 44 Q H . 53756 2 205 . 1 . 1 44 44 GLN C C 13 173.707 . . 1 . . . . . 44 Q C . 53756 2 206 . 1 . 1 44 44 GLN CA C 13 52.486 . . 1 . . . . . 44 Q CA . 53756 2 207 . 1 . 1 44 44 GLN CB C 13 25.331 . . 1 . . . . . 44 Q CB . 53756 2 208 . 1 . 1 44 44 GLN N N 15 120.321 . . 1 . . . . . 44 Q N . 53756 2 209 . 1 . 1 45 45 SER H H 1 7.729 . . 1 . . . . . 45 S H . 53756 2 210 . 1 . 1 45 45 SER C C 13 171.588 . . 1 . . . . . 45 S C . 53756 2 211 . 1 . 1 45 45 SER CA C 13 61.007 . . 1 . . . . . 45 S CA . 53756 2 212 . 1 . 1 45 45 SER CB C 13 60.005 . . 1 . . . . . 45 S CB . 53756 2 213 . 1 . 1 45 45 SER N N 15 115.498 . . 1 . . . . . 45 S N . 53756 2 214 . 1 . 1 46 46 ALA H H 1 8.430 . . 1 . . . . . 46 A H . 53756 2 215 . 1 . 1 46 46 ALA C C 13 178.311 . . 1 . . . . . 46 A C . 53756 2 216 . 1 . 1 46 46 ALA CA C 13 52.930 . . 1 . . . . . 46 A CA . 53756 2 217 . 1 . 1 46 46 ALA CB C 13 15.191 . . 1 . . . . . 46 A CB . 53756 2 218 . 1 . 1 46 46 ALA N N 15 122.971 . . 1 . . . . . 46 A N . 53756 2 219 . 1 . 1 47 47 ASN H H 1 7.861 . . 1 . . . . . 47 N H . 53756 2 220 . 1 . 1 47 47 ASN C C 13 175.203 . . 1 . . . . . 47 N C . 53756 2 221 . 1 . 1 47 47 ASN CA C 13 53.219 . . 1 . . . . . 47 N CA . 53756 2 222 . 1 . 1 47 47 ASN CB C 13 35.455 . . 1 . . . . . 47 N CB . 53756 2 223 . 1 . 1 47 47 ASN N N 15 118.508 . . 1 . . . . . 47 N N . 53756 2 224 . 1 . 1 48 48 LEU H H 1 8.534 . . 1 . . . . . 48 L H . 53756 2 225 . 1 . 1 48 48 LEU C C 13 175.696 . . 1 . . . . . 48 L C . 53756 2 226 . 1 . 1 48 48 LEU CA C 13 55.123 . . 1 . . . . . 48 L CA . 53756 2 227 . 1 . 1 48 48 LEU CB C 13 39.661 . . 1 . . . . . 48 L CB . 53756 2 228 . 1 . 1 48 48 LEU N N 15 121.365 . . 1 . . . . . 48 L N . 53756 2 229 . 1 . 1 49 49 LEU H H 1 8.350 . . 1 . . . . . 49 L H . 53756 2 230 . 1 . 1 49 49 LEU C C 13 175.281 . . 1 . . . . . 49 L C . 53756 2 231 . 1 . 1 49 49 LEU CA C 13 55.245 . . 1 . . . . . 49 L CA . 53756 2 232 . 1 . 1 49 49 LEU CB C 13 39.218 . . 1 . . . . . 49 L CB . 53756 2 233 . 1 . 1 49 49 LEU N N 15 118.736 . . 1 . . . . . 49 L N . 53756 2 234 . 1 . 1 50 50 ALA H H 1 7.553 . . 1 . . . . . 50 A H . 53756 2 235 . 1 . 1 50 50 ALA C C 13 178.554 . . 1 . . . . . 50 A C . 53756 2 236 . 1 . 1 50 50 ALA CA C 13 52.643 . . 1 . . . . . 50 A CA . 53756 2 237 . 1 . 1 50 50 ALA CB C 13 15.136 . . 1 . . . . . 50 A CB . 53756 2 238 . 1 . 1 50 50 ALA N N 15 119.617 . . 1 . . . . . 50 A N . 53756 2 239 . 1 . 1 51 51 GLU H H 1 8.016 . . 1 . . . . . 51 E H . 53756 2 240 . 1 . 1 51 51 GLU C C 13 176.188 . . 1 . . . . . 51 E C . 53756 2 241 . 1 . 1 51 51 GLU CA C 13 56.391 . . 1 . . . . . 51 E CA . 53756 2 242 . 1 . 1 51 51 GLU CB C 13 26.596 . . 1 . . . . . 51 E CB . 53756 2 243 . 1 . 1 51 51 GLU N N 15 119.186 . . 1 . . . . . 51 E N . 53756 2 244 . 1 . 1 52 52 ALA H H 1 8.362 . . 1 . . . . . 52 A H . 53756 2 245 . 1 . 1 52 52 ALA C C 13 176.897 . . 1 . . . . . 52 A C . 53756 2 246 . 1 . 1 52 52 ALA CA C 13 52.616 . . 1 . . . . . 52 A CA . 53756 2 247 . 1 . 1 52 52 ALA CB C 13 14.761 . . 1 . . . . . 52 A CB . 53756 2 248 . 1 . 1 52 52 ALA N N 15 123.811 . . 1 . . . . . 52 A N . 53756 2 249 . 1 . 1 53 53 LYS H H 1 8.447 . . 1 . . . . . 53 K H . 53756 2 250 . 1 . 1 53 53 LYS C C 13 175.974 . . 1 . . . . . 53 K C . 53756 2 251 . 1 . 1 53 53 LYS CA C 13 57.674 . . 1 . . . . . 53 K CA . 53756 2 252 . 1 . 1 53 53 LYS CB C 13 29.422 . . 1 . . . . . 53 K CB . 53756 2 253 . 1 . 1 53 53 LYS N N 15 118.106 . . 1 . . . . . 53 K N . 53756 2 254 . 1 . 1 54 54 LYS H H 1 7.659 . . 1 . . . . . 54 K H . 53756 2 255 . 1 . 1 54 54 LYS C C 13 177.123 . . 1 . . . . . 54 K C . 53756 2 256 . 1 . 1 54 54 LYS CA C 13 57.055 . . 1 . . . . . 54 K CA . 53756 2 257 . 1 . 1 54 54 LYS CB C 13 29.666 . . 1 . . . . . 54 K CB . 53756 2 258 . 1 . 1 54 54 LYS N N 15 120.007 . . 1 . . . . . 54 K N . 53756 2 259 . 1 . 1 55 55 LEU H H 1 7.866 . . 1 . . . . . 55 L H . 53756 2 260 . 1 . 1 55 55 LEU C C 13 175.367 . . 1 . . . . . 55 L C . 53756 2 261 . 1 . 1 55 55 LEU CA C 13 54.967 . . 1 . . . . . 55 L CA . 53756 2 262 . 1 . 1 55 55 LEU CB C 13 39.405 . . 1 . . . . . 55 L CB . 53756 2 263 . 1 . 1 55 55 LEU N N 15 121.906 . . 1 . . . . . 55 L N . 53756 2 264 . 1 . 1 56 56 ASN H H 1 8.519 . . 1 . . . . . 56 N H . 53756 2 265 . 1 . 1 56 56 ASN C C 13 174.937 . . 1 . . . . . 56 N C . 53756 2 266 . 1 . 1 56 56 ASN CA C 13 55.221 . . 1 . . . . . 56 N CA . 53756 2 267 . 1 . 1 56 56 ASN CB C 13 39.196 . . 1 . . . . . 56 N CB . 53756 2 268 . 1 . 1 56 56 ASN N N 15 116.985 . . 1 . . . . . 56 N N . 53756 2 269 . 1 . 1 57 57 ASP H H 1 8.231 . . 1 . . . . . 57 D H . 53756 2 270 . 1 . 1 57 57 ASP C C 13 176.204 . . 1 . . . . . 57 D C . 53756 2 271 . 1 . 1 57 57 ASP CA C 13 54.231 . . 1 . . . . . 57 D CA . 53756 2 272 . 1 . 1 57 57 ASP CB C 13 37.133 . . 1 . . . . . 57 D CB . 53756 2 273 . 1 . 1 57 57 ASP N N 15 118.814 . . 1 . . . . . 57 D N . 53756 2 274 . 1 . 1 58 58 ALA H H 1 7.972 . . 1 . . . . . 58 A H . 53756 2 275 . 1 . 1 58 58 ALA C C 13 176.617 . . 1 . . . . . 58 A C . 53756 2 276 . 1 . 1 58 58 ALA CA C 13 51.606 . . 1 . . . . . 58 A CA . 53756 2 277 . 1 . 1 58 58 ALA CB C 13 15.805 . . 1 . . . . . 58 A CB . 53756 2 278 . 1 . 1 58 58 ALA N N 15 122.890 . . 1 . . . . . 58 A N . 53756 2 279 . 1 . 1 59 59 GLN H H 1 7.489 . . 1 . . . . . 59 Q H . 53756 2 280 . 1 . 1 59 59 GLN C C 13 171.490 . . 1 . . . . . 59 Q C . 53756 2 281 . 1 . 1 59 59 GLN CA C 13 52.372 . . 1 . . . . . 59 Q CA . 53756 2 282 . 1 . 1 59 59 GLN CB C 13 25.500 . . 1 . . . . . 59 Q CB . 53756 2 283 . 1 . 1 59 59 GLN N N 15 115.091 . . 1 . . . . . 59 Q N . 53756 2 284 . 1 . 1 60 60 ALA H H 1 7.076 . . 1 . . . . . 60 A H . 53756 2 285 . 1 . 1 60 60 ALA C C 13 172.841 . . 1 . . . . . 60 A C . 53756 2 286 . 1 . 1 60 60 ALA CA C 13 48.319 . . 1 . . . . . 60 A CA . 53756 2 287 . 1 . 1 60 60 ALA CB C 13 15.150 . . 1 . . . . . 60 A CB . 53756 2 288 . 1 . 1 60 60 ALA N N 15 124.424 . . 1 . . . . . 60 A N . 53756 2 289 . 1 . 1 61 61 PRO C C 13 173.479 . . 1 . . . . . 61 P C . 53756 2 290 . 1 . 1 61 61 PRO CA C 13 60.721 . . 1 . . . . . 61 P CA . 53756 2 291 . 1 . 1 61 61 PRO CB C 13 29.149 . . 1 . . . . . 61 P CB . 53756 2 292 . 1 . 1 62 62 LYS H H 1 8.005 . . 1 . . . . . 62 K H . 53756 2 293 . 1 . 1 62 62 LYS C C 13 178.769 . . 1 . . . . . 62 K C . 53756 2 294 . 1 . 1 62 62 LYS CA C 13 54.758 . . 1 . . . . . 62 K CA . 53756 2 295 . 1 . 1 62 62 LYS CB C 13 31.079 . . 1 . . . . . 62 K CB . 53756 2 296 . 1 . 1 62 62 LYS N N 15 127.191 . . 1 . . . . . 62 K N . 53756 2 stop_ save_