data_51541 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51541 _Entry.Title ; Staphylococcus Aureus Protein A, Immunoglobulin-binidng B domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-08-01 _Entry.Accession_date 2022-08-01 _Entry.Last_release_date 2022-08-01 _Entry.Original_release_date 2022-08-01 _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 'Immunogloblin-binding B domain of Staphylococcus aureus Protein A in DMSO' _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 Saeko Yanaka . . . . 51541 2 Maho Yagi-Utsumi . . . . 51541 3 Koichi Kato . . . . 51541 4 Kunihiro Kuwajima . . . . 51541 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Exploratory Research Center on Life and Living Systems (ExCELLS)' . 51541 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51541 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 103 51541 '15N chemical shifts' 58 51541 '1H chemical shifts' 58 51541 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-06-30 . original BMRB . 51541 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51541 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36659853 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The B domain of protein A retains residual structures in 6 M guanidinium chloride as revealed by hydrogen/deuterium-exchange NMR spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 32 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _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 e4569 _Citation.Page_last e4569 _Citation.Year 2023 _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 Saeko Yanaka . . . . 51541 1 2 Maho Yagi-Utsumi . . . . 51541 1 3 Koichi Kato . . . . 51541 1 4 Kunihiro Kuwajima . . . . 51541 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51541 _Assembly.ID 1 _Assembly.Name 'Staphylococcus Aureus Protein A, Immunoglobulin-binidng 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 'B domain of Protein A' 1 $entity_1 . . yes native no no . . . 51541 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1BDD . . 'solution NMR' . . . 51541 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51541 _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 'start from -2' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniProtKB P38507 . 'Immunoglobulin G-binding protein A' . . . . . . . . . . . . . . 51541 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 -2 GLY . 51541 1 2 -1 SER . 51541 1 3 0 HIS . 51541 1 4 1 MET . 51541 1 5 2 ALA . 51541 1 6 3 ASP . 51541 1 7 4 ASN . 51541 1 8 5 LYS . 51541 1 9 6 PHE . 51541 1 10 7 ASN . 51541 1 11 8 LYS . 51541 1 12 9 GLU . 51541 1 13 10 GLN . 51541 1 14 11 GLN . 51541 1 15 12 ASN . 51541 1 16 13 ALA . 51541 1 17 14 PHE . 51541 1 18 15 TYR . 51541 1 19 16 GLU . 51541 1 20 17 ILE . 51541 1 21 18 LEU . 51541 1 22 19 HIS . 51541 1 23 20 LEU . 51541 1 24 21 PRO . 51541 1 25 22 ASN . 51541 1 26 23 LEU . 51541 1 27 24 ASN . 51541 1 28 25 GLU . 51541 1 29 26 GLU . 51541 1 30 27 GLN . 51541 1 31 28 ARG . 51541 1 32 29 ASN . 51541 1 33 30 GLY . 51541 1 34 31 PHE . 51541 1 35 32 ILE . 51541 1 36 33 GLN . 51541 1 37 34 SER . 51541 1 38 35 LEU . 51541 1 39 36 LYS . 51541 1 40 37 ASP . 51541 1 41 38 ASP . 51541 1 42 39 PRO . 51541 1 43 40 SER . 51541 1 44 41 GLN . 51541 1 45 42 SER . 51541 1 46 43 ALA . 51541 1 47 44 ASN . 51541 1 48 45 LEU . 51541 1 49 46 LEU . 51541 1 50 47 ALA . 51541 1 51 48 GLU . 51541 1 52 49 ALA . 51541 1 53 50 LYS . 51541 1 54 51 LYS . 51541 1 55 52 LEU . 51541 1 56 53 ASN . 51541 1 57 54 ASP . 51541 1 58 55 ALA . 51541 1 59 56 GLN . 51541 1 60 57 ALA . 51541 1 61 58 PRO . 51541 1 62 59 LYS . 51541 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 51541 1 . SER 2 2 51541 1 . HIS 3 3 51541 1 . MET 4 4 51541 1 . ALA 5 5 51541 1 . ASP 6 6 51541 1 . ASN 7 7 51541 1 . LYS 8 8 51541 1 . PHE 9 9 51541 1 . ASN 10 10 51541 1 . LYS 11 11 51541 1 . GLU 12 12 51541 1 . GLN 13 13 51541 1 . GLN 14 14 51541 1 . ASN 15 15 51541 1 . ALA 16 16 51541 1 . PHE 17 17 51541 1 . TYR 18 18 51541 1 . GLU 19 19 51541 1 . ILE 20 20 51541 1 . LEU 21 21 51541 1 . HIS 22 22 51541 1 . LEU 23 23 51541 1 . PRO 24 24 51541 1 . ASN 25 25 51541 1 . LEU 26 26 51541 1 . ASN 27 27 51541 1 . GLU 28 28 51541 1 . GLU 29 29 51541 1 . GLN 30 30 51541 1 . ARG 31 31 51541 1 . ASN 32 32 51541 1 . GLY 33 33 51541 1 . PHE 34 34 51541 1 . ILE 35 35 51541 1 . GLN 36 36 51541 1 . SER 37 37 51541 1 . LEU 38 38 51541 1 . LYS 39 39 51541 1 . ASP 40 40 51541 1 . ASP 41 41 51541 1 . PRO 42 42 51541 1 . SER 43 43 51541 1 . GLN 44 44 51541 1 . SER 45 45 51541 1 . ALA 46 46 51541 1 . ASN 47 47 51541 1 . LEU 48 48 51541 1 . LEU 49 49 51541 1 . ALA 50 50 51541 1 . GLU 51 51 51541 1 . ALA 52 52 51541 1 . LYS 53 53 51541 1 . LYS 54 54 51541 1 . LEU 55 55 51541 1 . ASN 56 56 51541 1 . ASP 57 57 51541 1 . ALA 58 58 51541 1 . GLN 59 59 51541 1 . ALA 60 60 51541 1 . PRO 61 61 51541 1 . LYS 62 62 51541 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 51541 _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 . . . . . . . . . . . . . 51541 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 51541 _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 BL21(DE3) . . plasmid . . pET28b . . . 51541 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51541 _Sample.ID 1 _Sample.Name '13C 15N sample' _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 'B domain of Protein A' '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 51541 1 2 DMSO [U-2H] . . . . . . 94.5 . . % . . . . 51541 1 3 H2O 'natural abundance' . . . . . . 5 . . % . . . . 51541 1 4 'dichloroacetic acid' [U-2H] . . . . . . 0.5 . . % . . . . 51541 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 51541 _Sample_condition_list.ID 1 _Sample_condition_list.Name DMSO _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 51541 1 pH 5.4 . pH* 51541 1 pressure 1 . atm 51541 1 temperature 298 . K 51541 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51541 _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 processing . 51541 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51541 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51541 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 51541 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _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 51541 _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 . . . . . . . . . . . . . . . . . 51541 1 2 '3D HNCO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51541 1 3 '3D HNCA' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51541 1 4 '3D HN(CO)CA' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51541 1 5 '3D (H)N(CA)NNH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51541 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 51541 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 dioxane 'methyl carbon' . . . . ppm 69.3 external direct 1 . . . . . 51541 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51541 1 N 15 'ammonium hydroxide' nitrogen . . . . ppm 0 external direct 1 . . . . . 51541 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 51541 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Protein A, B domain' _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' . . . 51541 1 2 '3D HNCO' . . . 51541 1 3 '3D HNCA' . . . 51541 1 4 '3D HN(CO)CA' . . . 51541 1 5 '3D (H)N(CA)NNH' . . . 51541 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 . . 51541 1 2 $software_2 . . 51541 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 13 170.7 0.05 . 1 . . . . . -2 GLY C . 51541 1 2 . 1 . 1 1 1 GLY CA C 13 43.5 0.05 . 1 . . . . . -2 GLY CA . 51541 1 3 . 1 . 1 2 2 SER H H 1 8.6 0.05 . 1 . . . . . -1 SER H . 51541 1 4 . 1 . 1 2 2 SER C C 13 174.5 0.05 . 1 . . . . . -1 SER C . 51541 1 5 . 1 . 1 2 2 SER CA C 13 58.8 0.05 . 1 . . . . . -1 SER CA . 51541 1 6 . 1 . 1 2 2 SER N N 15 115.2 0.05 . 1 . . . . . -1 SER N . 51541 1 7 . 1 . 1 3 3 HIS H H 1 8.5 0.05 . 1 . . . . . 0 HIS H . 51541 1 8 . 1 . 1 3 3 HIS C C 13 174.7 0.05 . 1 . . . . . 0 HIS C . 51541 1 9 . 1 . 1 3 3 HIS CA C 13 55.5 0.05 . 1 . . . . . 0 HIS CA . 51541 1 10 . 1 . 1 3 3 HIS N N 15 118.3 0.05 . 1 . . . . . 0 HIS N . 51541 1 11 . 1 . 1 4 4 MET H H 1 8.1 0.05 . 1 . . . . . 1 MET H . 51541 1 12 . 1 . 1 4 4 MET C C 13 175.6 0.05 . 1 . . . . . 1 MET C . 51541 1 13 . 1 . 1 4 4 MET CA C 13 55.6 0.05 . 1 . . . . . 1 MET CA . 51541 1 14 . 1 . 1 4 4 MET N N 15 117.6 0.05 . 1 . . . . . 1 MET N . 51541 1 15 . 1 . 1 5 5 ALA H H 1 8.2 0.05 . 1 . . . . . 2 ALA H . 51541 1 16 . 1 . 1 5 5 ALA C C 13 177.0 0.05 . 1 . . . . . 2 ALA C . 51541 1 17 . 1 . 1 5 5 ALA CA C 13 51.8 0.05 . 1 . . . . . 2 ALA CA . 51541 1 18 . 1 . 1 5 5 ALA N N 15 121.7 0.05 . 1 . . . . . 2 ALA N . 51541 1 19 . 1 . 1 6 6 ASP H H 1 8.3 0.05 . 1 . . . . . 3 ASP H . 51541 1 20 . 1 . 1 6 6 ASP CA C 13 53.0 0.05 . 1 . . . . . 3 ASP CA . 51541 1 21 . 1 . 1 6 6 ASP N N 15 116.2 0.05 . 1 . . . . . 3 ASP N . 51541 1 22 . 1 . 1 7 7 ASN H H 1 8.0 0.05 . 1 . . . . . 4 ASN H . 51541 1 23 . 1 . 1 7 7 ASN C C 13 175.8 0.05 . 1 . . . . . 4 ASN C . 51541 1 24 . 1 . 1 7 7 ASN CA C 13 53.2 0.05 . 1 . . . . . 4 ASN CA . 51541 1 25 . 1 . 1 7 7 ASN N N 15 116.6 0.05 . 1 . . . . . 4 ASN N . 51541 1 26 . 1 . 1 8 8 LYS H H 1 8.0 0.05 . 1 . . . . . 5 LYS H . 51541 1 27 . 1 . 1 8 8 LYS C C 13 176.2 0.05 . 1 . . . . . 5 LYS C . 51541 1 28 . 1 . 1 8 8 LYS CA C 13 56.4 0.05 . 1 . . . . . 5 LYS CA . 51541 1 29 . 1 . 1 8 8 LYS N N 15 118.1 0.05 . 1 . . . . . 5 LYS N . 51541 1 30 . 1 . 1 9 9 PHE H H 1 8.0 0.05 . 1 . . . . . 6 PHE H . 51541 1 31 . 1 . 1 9 9 PHE C C 13 176.0 0.05 . 1 . . . . . 6 PHE C . 51541 1 32 . 1 . 1 9 9 PHE CA C 13 57.5 0.05 . 1 . . . . . 6 PHE CA . 51541 1 33 . 1 . 1 9 9 PHE N N 15 115.9 0.05 . 1 . . . . . 6 PHE N . 51541 1 34 . 1 . 1 10 10 ASN H H 1 8.2 0.05 . 1 . . . . . 7 ASN H . 51541 1 35 . 1 . 1 10 10 ASN N N 15 117.6 0.05 . 1 . . . . . 7 ASN N . 51541 1 36 . 1 . 1 11 11 LYS H H 1 8.0 0.05 . 1 . . . . . 8 LYS H . 51541 1 37 . 1 . 1 11 11 LYS C C 13 176.2 0.05 . 1 . . . . . 8 LYS C . 51541 1 38 . 1 . 1 11 11 LYS CA C 13 56.3 0.05 . 1 . . . . . 8 LYS CA . 51541 1 39 . 1 . 1 11 11 LYS N N 15 118.2 0.05 . 1 . . . . . 8 LYS N . 51541 1 40 . 1 . 1 12 12 GLU H H 1 8.1 0.05 . 1 . . . . . 9 GLU H . 51541 1 41 . 1 . 1 12 12 GLU CA C 13 56.1 0.05 . 1 . . . . . 9 GLU CA . 51541 1 42 . 1 . 1 12 12 GLU N N 15 117.1 0.05 . 1 . . . . . 9 GLU N . 51541 1 43 . 1 . 1 13 13 GLN H H 1 7.9 0.05 . 1 . . . . . 10 GLN H . 51541 1 44 . 1 . 1 13 13 GLN CA C 13 53.2 0.05 . 1 . . . . . 10 GLN CA . 51541 1 45 . 1 . 1 13 13 GLN N N 15 117.8 0.05 . 1 . . . . . 10 GLN N . 51541 1 46 . 1 . 1 14 14 GLN H H 1 8.0 0.05 . 1 . . . . . 11 GLN H . 51541 1 47 . 1 . 1 14 14 GLN C C 13 176.0 0.05 . 1 . . . . . 11 GLN C . 51541 1 48 . 1 . 1 14 14 GLN CA C 13 56.1 0.05 . 1 . . . . . 11 GLN CA . 51541 1 49 . 1 . 1 14 14 GLN N N 15 118.2 0.05 . 1 . . . . . 11 GLN N . 51541 1 50 . 1 . 1 15 15 ASN H H 1 8.2 0.05 . 1 . . . . . 12 ASN H . 51541 1 51 . 1 . 1 15 15 ASN CA C 13 53.4 0.05 . 1 . . . . . 12 ASN CA . 51541 1 52 . 1 . 1 15 15 ASN N N 15 117.6 0.05 . 1 . . . . . 12 ASN N . 51541 1 53 . 1 . 1 16 16 ALA H H 1 8.1 0.05 . 1 . . . . . 13 ALA H . 51541 1 54 . 1 . 1 16 16 ALA CA C 13 52.4 0.05 . 1 . . . . . 13 ALA CA . 51541 1 55 . 1 . 1 16 16 ALA N N 15 121.3 0.05 . 1 . . . . . 13 ALA N . 51541 1 56 . 1 . 1 17 17 PHE H H 1 8.0 0.05 . 1 . . . . . 14 PHE H . 51541 1 57 . 1 . 1 17 17 PHE CA C 13 58.1 0.05 . 1 . . . . . 14 PHE CA . 51541 1 58 . 1 . 1 17 17 PHE N N 15 115.1 0.05 . 1 . . . . . 14 PHE N . 51541 1 59 . 1 . 1 18 18 TYR H H 1 7.9 0.05 . 1 . . . . . 15 TYR H . 51541 1 60 . 1 . 1 18 18 TYR CA C 13 53.1 0.05 . 1 . . . . . 15 TYR CA . 51541 1 61 . 1 . 1 18 18 TYR N N 15 116.1 0.05 . 1 . . . . . 15 TYR N . 51541 1 62 . 1 . 1 19 19 GLU H H 1 8.0 0.05 . 1 . . . . . 16 GLU H . 51541 1 63 . 1 . 1 19 19 GLU CA C 13 55.5 0.05 . 1 . . . . . 16 GLU CA . 51541 1 64 . 1 . 1 19 19 GLU N N 15 117.4 0.05 . 1 . . . . . 16 GLU N . 51541 1 65 . 1 . 1 20 20 ILE H H 1 7.8 0.05 . 1 . . . . . 17 ILE H . 51541 1 66 . 1 . 1 20 20 ILE C C 13 175.7 0.05 . 1 . . . . . 17 ILE C . 51541 1 67 . 1 . 1 20 20 ILE CA C 13 60.5 0.05 . 1 . . . . . 17 ILE CA . 51541 1 68 . 1 . 1 20 20 ILE N N 15 117.2 0.05 . 1 . . . . . 17 ILE N . 51541 1 69 . 1 . 1 21 21 LEU H H 1 8.0 0.05 . 1 . . . . . 18 LEU H . 51541 1 70 . 1 . 1 21 21 LEU CA C 13 54.6 0.05 . 1 . . . . . 18 LEU CA . 51541 1 71 . 1 . 1 21 21 LEU N N 15 121.8 0.05 . 1 . . . . . 18 LEU N . 51541 1 72 . 1 . 1 22 22 HIS H H 1 8.0 0.05 . 1 . . . . . 19 HIS H . 51541 1 73 . 1 . 1 22 22 HIS C C 13 174.3 0.05 . 1 . . . . . 19 HIS C . 51541 1 74 . 1 . 1 22 22 HIS CA C 13 54.6 0.05 . 1 . . . . . 19 HIS CA . 51541 1 75 . 1 . 1 22 22 HIS N N 15 115.9 0.05 . 1 . . . . . 19 HIS N . 51541 1 76 . 1 . 1 23 23 LEU H H 1 8.1 0.05 . 1 . . . . . 20 LEU H . 51541 1 77 . 1 . 1 23 23 LEU CA C 13 52.5 0.05 . 1 . . . . . 20 LEU CA . 51541 1 78 . 1 . 1 23 23 LEU N N 15 120.6 0.05 . 1 . . . . . 20 LEU N . 51541 1 79 . 1 . 1 24 24 PRO C C 13 176.1 0.05 . 1 . . . . . 21 PRO C . 51541 1 80 . 1 . 1 24 24 PRO CA C 13 62.8 0.05 . 1 . . . . . 21 PRO CA . 51541 1 81 . 1 . 1 25 25 ASN H H 1 8.2 0.05 . 1 . . . . . 22 ASN H . 51541 1 82 . 1 . 1 25 25 ASN CA C 13 53.1 0.05 . 1 . . . . . 22 ASN CA . 51541 1 83 . 1 . 1 25 25 ASN N N 15 116.0 0.05 . 1 . . . . . 22 ASN N . 51541 1 84 . 1 . 1 26 26 LEU H H 1 8.0 0.05 . 1 . . . . . 23 LEU H . 51541 1 85 . 1 . 1 26 26 LEU C C 13 177.1 0.05 . 1 . . . . . 23 LEU C . 51541 1 86 . 1 . 1 26 26 LEU CA C 13 55.0 0.05 . 1 . . . . . 23 LEU CA . 51541 1 87 . 1 . 1 26 26 LEU N N 15 119.4 0.05 . 1 . . . . . 23 LEU N . 51541 1 88 . 1 . 1 27 27 ASN H H 1 8.2 0.05 . 1 . . . . . 24 ASN H . 51541 1 89 . 1 . 1 27 27 ASN CA C 13 53.7 0.05 . 1 . . . . . 24 ASN CA . 51541 1 90 . 1 . 1 27 27 ASN N N 15 116.9 0.05 . 1 . . . . . 24 ASN N . 51541 1 91 . 1 . 1 28 28 GLU H H 1 7.9 0.05 . 1 . . . . . 25 GLU H . 51541 1 92 . 1 . 1 28 28 GLU C C 13 176.1 0.05 . 1 . . . . . 25 GLU C . 51541 1 93 . 1 . 1 28 28 GLU CA C 13 55.8 0.05 . 1 . . . . . 25 GLU CA . 51541 1 94 . 1 . 1 28 28 GLU N N 15 117.0 0.05 . 1 . . . . . 25 GLU N . 51541 1 95 . 1 . 1 29 29 GLU H H 1 7.9 0.05 . 1 . . . . . 26 GLU H . 51541 1 96 . 1 . 1 29 29 GLU N N 15 116.7 0.05 . 1 . . . . . 26 GLU N . 51541 1 97 . 1 . 1 30 30 GLN H H 1 7.9 0.05 . 1 . . . . . 27 GLN H . 51541 1 98 . 1 . 1 30 30 GLN C C 13 176.0 0.05 . 1 . . . . . 27 GLN C . 51541 1 99 . 1 . 1 30 30 GLN CA C 13 56.0 0.05 . 1 . . . . . 27 GLN CA . 51541 1 100 . 1 . 1 30 30 GLN N N 15 117.8 0.05 . 1 . . . . . 27 GLN N . 51541 1 101 . 1 . 1 31 31 ARG H H 1 8.0 0.05 . 1 . . . . . 28 ARG H . 51541 1 102 . 1 . 1 31 31 ARG C C 13 176.0 0.05 . 1 . . . . . 28 ARG C . 51541 1 103 . 1 . 1 31 31 ARG CA C 13 55.5 0.05 . 1 . . . . . 28 ARG CA . 51541 1 104 . 1 . 1 31 31 ARG N N 15 118.5 0.05 . 1 . . . . . 28 ARG N . 51541 1 105 . 1 . 1 32 32 ASN H H 1 8.1 0.05 . 1 . . . . . 29 ASN H . 51541 1 106 . 1 . 1 32 32 ASN C C 13 176.1 0.05 . 1 . . . . . 29 ASN C . 51541 1 107 . 1 . 1 32 32 ASN CA C 13 53.4 0.05 . 1 . . . . . 29 ASN CA . 51541 1 108 . 1 . 1 32 32 ASN N N 15 117.5 0.05 . 1 . . . . . 29 ASN N . 51541 1 109 . 1 . 1 33 33 GLY H H 1 8.2 0.05 . 1 . . . . . 30 GLY H . 51541 1 110 . 1 . 1 33 33 GLY CA C 13 45.7 0.05 . 1 . . . . . 30 GLY CA . 51541 1 111 . 1 . 1 33 33 GLY N N 15 106.5 0.05 . 1 . . . . . 30 GLY N . 51541 1 112 . 1 . 1 34 34 PHE H H 1 8.1 0.05 . 1 . . . . . 31 PHE H . 51541 1 113 . 1 . 1 34 34 PHE C C 13 176.0 0.05 . 1 . . . . . 31 PHE C . 51541 1 114 . 1 . 1 34 34 PHE CA C 13 57.8 0.05 . 1 . . . . . 31 PHE CA . 51541 1 115 . 1 . 1 34 34 PHE N N 15 116.8 0.05 . 1 . . . . . 31 PHE N . 51541 1 116 . 1 . 1 35 35 ILE H H 1 7.9 0.05 . 1 . . . . . 32 ILE H . 51541 1 117 . 1 . 1 35 35 ILE C C 13 175.9 0.05 . 1 . . . . . 32 ILE C . 51541 1 118 . 1 . 1 35 35 ILE CA C 13 60.8 0.05 . 1 . . . . . 32 ILE CA . 51541 1 119 . 1 . 1 35 35 ILE N N 15 117.0 0.05 . 1 . . . . . 32 ILE N . 51541 1 120 . 1 . 1 36 36 GLN H H 1 8.1 0.05 . 1 . . . . . 33 GLN H . 51541 1 121 . 1 . 1 36 36 GLN C C 13 176.0 0.05 . 1 . . . . . 33 GLN C . 51541 1 122 . 1 . 1 36 36 GLN CA C 13 56.0 0.05 . 1 . . . . . 33 GLN CA . 51541 1 123 . 1 . 1 36 36 GLN N N 15 121.0 0.05 . 1 . . . . . 33 GLN N . 51541 1 124 . 1 . 1 37 37 SER H H 1 7.9 0.05 . 1 . . . . . 34 SER H . 51541 1 125 . 1 . 1 37 37 SER C C 13 175.0 0.05 . 1 . . . . . 34 SER C . 51541 1 126 . 1 . 1 37 37 SER CA C 13 58.6 0.05 . 1 . . . . . 34 SER CA . 51541 1 127 . 1 . 1 37 37 SER N N 15 113.8 0.05 . 1 . . . . . 34 SER N . 51541 1 128 . 1 . 1 38 38 LEU H H 1 8.0 0.05 . 1 . . . . . 35 LEU H . 51541 1 129 . 1 . 1 38 38 LEU C C 13 176.8 0.05 . 1 . . . . . 35 LEU C . 51541 1 130 . 1 . 1 38 38 LEU CA C 13 54.9 0.05 . 1 . . . . . 35 LEU CA . 51541 1 131 . 1 . 1 38 38 LEU N N 15 120.8 0.05 . 1 . . . . . 35 LEU N . 51541 1 132 . 1 . 1 39 39 LYS H H 1 7.9 0.05 . 1 . . . . . 36 LYS H . 51541 1 133 . 1 . 1 39 39 LYS C C 13 175.1 0.05 . 1 . . . . . 36 LYS C . 51541 1 134 . 1 . 1 39 39 LYS CA C 13 55.8 0.05 . 1 . . . . . 36 LYS CA . 51541 1 135 . 1 . 1 39 39 LYS N N 15 117.3 0.05 . 1 . . . . . 36 LYS N . 51541 1 136 . 1 . 1 40 40 ASP H H 1 8.0 0.05 . 1 . . . . . 37 ASP H . 51541 1 137 . 1 . 1 40 40 ASP C C 13 175.0 0.05 . 1 . . . . . 37 ASP C . 51541 1 138 . 1 . 1 40 40 ASP CA C 13 52.6 0.05 . 1 . . . . . 37 ASP CA . 51541 1 139 . 1 . 1 40 40 ASP N N 15 116.6 0.05 . 1 . . . . . 37 ASP N . 51541 1 140 . 1 . 1 41 41 ASP H H 1 8.2 0.05 . 1 . . . . . 38 ASP H . 51541 1 141 . 1 . 1 41 41 ASP CA C 13 51.3 0.05 . 1 . . . . . 38 ASP CA . 51541 1 142 . 1 . 1 41 41 ASP N N 15 116.6 0.05 . 1 . . . . . 38 ASP N . 51541 1 143 . 1 . 1 42 42 PRO C C 13 176.9 0.05 . 1 . . . . . 39 PRO C . 51541 1 144 . 1 . 1 42 42 PRO CA C 13 63.4 0.05 . 1 . . . . . 39 PRO CA . 51541 1 145 . 1 . 1 43 43 SER H H 1 8.1 0.05 . 1 . . . . . 40 SER H . 51541 1 146 . 1 . 1 43 43 SER C C 13 175.9 0.05 . 1 . . . . . 40 SER C . 51541 1 147 . 1 . 1 43 43 SER CA C 13 59.6 0.05 . 1 . . . . . 40 SER CA . 51541 1 148 . 1 . 1 43 43 SER N N 15 112.8 0.05 . 1 . . . . . 40 SER N . 51541 1 149 . 1 . 1 44 44 GLN H H 1 8.0 0.05 . 1 . . . . . 41 GLN H . 51541 1 150 . 1 . 1 44 44 GLN C C 13 177.0 0.05 . 1 . . . . . 41 GLN C . 51541 1 151 . 1 . 1 44 44 GLN CA C 13 56.4 0.05 . 1 . . . . . 41 GLN CA . 51541 1 152 . 1 . 1 44 44 GLN N N 15 119.2 0.05 . 1 . . . . . 41 GLN N . 51541 1 153 . 1 . 1 45 45 SER H H 1 8.0 0.05 . 1 . . . . . 42 SER H . 51541 1 154 . 1 . 1 45 45 SER C C 13 175.4 0.05 . 1 . . . . . 42 SER C . 51541 1 155 . 1 . 1 45 45 SER CA C 13 59.7 0.05 . 1 . . . . . 42 SER CA . 51541 1 156 . 1 . 1 45 45 SER N N 15 113.8 0.05 . 1 . . . . . 42 SER N . 51541 1 157 . 1 . 1 46 46 ALA H H 1 8.1 0.05 . 1 . . . . . 43 ALA H . 51541 1 158 . 1 . 1 46 46 ALA C C 13 178.1 0.05 . 1 . . . . . 43 ALA C . 51541 1 159 . 1 . 1 46 46 ALA CA C 13 53.1 0.05 . 1 . . . . . 43 ALA CA . 51541 1 160 . 1 . 1 46 46 ALA N N 15 122.7 0.05 . 1 . . . . . 43 ALA N . 51541 1 161 . 1 . 1 47 47 ASN H H 1 8.1 0.05 . 1 . . . . . 44 ASN H . 51541 1 162 . 1 . 1 47 47 ASN C C 13 177.1 0.05 . 1 . . . . . 44 ASN C . 51541 1 163 . 1 . 1 47 47 ASN CA C 13 54.4 0.05 . 1 . . . . . 44 ASN CA . 51541 1 164 . 1 . 1 47 47 ASN N N 15 116.1 0.05 . 1 . . . . . 44 ASN N . 51541 1 165 . 1 . 1 48 48 LEU H H 1 8.1 0.05 . 1 . . . . . 45 LEU H . 51541 1 166 . 1 . 1 48 48 LEU C C 13 178.5 0.05 . 1 . . . . . 45 LEU C . 51541 1 167 . 1 . 1 48 48 LEU CA C 13 56.5 0.05 . 1 . . . . . 45 LEU CA . 51541 1 168 . 1 . 1 48 48 LEU N N 15 120.0 0.05 . 1 . . . . . 45 LEU N . 51541 1 169 . 1 . 1 49 49 LEU H H 1 7.9 0.05 . 1 . . . . . 46 LEU H . 51541 1 170 . 1 . 1 49 49 LEU C C 13 178.0 0.05 . 1 . . . . . 46 LEU C . 51541 1 171 . 1 . 1 49 49 LEU CA C 13 56.0 0.05 . 1 . . . . . 46 LEU CA . 51541 1 172 . 1 . 1 49 49 LEU N N 15 117.9 0.05 . 1 . . . . . 46 LEU N . 51541 1 173 . 1 . 1 50 50 ALA H H 1 7.9 0.05 . 1 . . . . . 47 ALA H . 51541 1 174 . 1 . 1 50 50 ALA C C 13 178.5 0.05 . 1 . . . . . 47 ALA C . 51541 1 175 . 1 . 1 50 50 ALA CA C 13 53.5 0.05 . 1 . . . . . 47 ALA CA . 51541 1 176 . 1 . 1 50 50 ALA N N 15 119.8 0.05 . 1 . . . . . 47 ALA N . 51541 1 177 . 1 . 1 51 51 GLU H H 1 7.8 0.05 . 1 . . . . . 48 GLU H . 51541 1 178 . 1 . 1 51 51 GLU C C 13 176.9 0.05 . 1 . . . . . 48 GLU C . 51541 1 179 . 1 . 1 51 51 GLU CA C 13 56.9 0.05 . 1 . . . . . 48 GLU CA . 51541 1 180 . 1 . 1 51 51 GLU N N 15 115.3 0.05 . 1 . . . . . 48 GLU N . 51541 1 181 . 1 . 1 52 52 ALA H H 1 7.9 0.05 . 1 . . . . . 49 ALA H . 51541 1 182 . 1 . 1 52 52 ALA C C 13 178.1 0.05 . 1 . . . . . 49 ALA C . 51541 1 183 . 1 . 1 52 52 ALA CA C 13 53.2 0.05 . 1 . . . . . 49 ALA CA . 51541 1 184 . 1 . 1 52 52 ALA N N 15 120.3 0.05 . 1 . . . . . 49 ALA N . 51541 1 185 . 1 . 1 53 53 LYS H H 1 7.9 0.05 . 1 . . . . . 50 LYS H . 51541 1 186 . 1 . 1 53 53 LYS C C 13 177.0 0.05 . 1 . . . . . 50 LYS C . 51541 1 187 . 1 . 1 53 53 LYS CA C 13 57.2 0.05 . 1 . . . . . 50 LYS CA . 51541 1 188 . 1 . 1 53 53 LYS N N 15 116.2 0.05 . 1 . . . . . 50 LYS N . 51541 1 189 . 1 . 1 54 54 LYS H H 1 7.8 0.05 . 1 . . . . . 51 LYS H . 51541 1 190 . 1 . 1 54 54 LYS C C 13 176.8 0.05 . 1 . . . . . 51 LYS C . 51541 1 191 . 1 . 1 54 54 LYS CA C 13 57.0 0.05 . 1 . . . . . 51 LYS CA . 51541 1 192 . 1 . 1 54 54 LYS N N 15 117.3 0.05 . 1 . . . . . 51 LYS N . 51541 1 193 . 1 . 1 55 55 LEU H H 1 7.8 0.05 . 1 . . . . . 52 LEU H . 51541 1 194 . 1 . 1 55 55 LEU C C 13 177.1 0.05 . 1 . . . . . 52 LEU C . 51541 1 195 . 1 . 1 55 55 LEU CA C 13 55.0 0.05 . 1 . . . . . 52 LEU CA . 51541 1 196 . 1 . 1 55 55 LEU N N 15 117.8 0.05 . 1 . . . . . 52 LEU N . 51541 1 197 . 1 . 1 56 56 ASN H H 1 7.9 0.05 . 1 . . . . . 53 ASN H . 51541 1 198 . 1 . 1 56 56 ASN C C 13 173.6 0.05 . 1 . . . . . 53 ASN C . 51541 1 199 . 1 . 1 56 56 ASN CA C 13 53.5 0.05 . 1 . . . . . 53 ASN CA . 51541 1 200 . 1 . 1 56 56 ASN N N 15 116.0 0.05 . 1 . . . . . 53 ASN N . 51541 1 201 . 1 . 1 57 57 ASP H H 1 8.1 0.05 . 1 . . . . . 54 ASP H . 51541 1 202 . 1 . 1 57 57 ASP C C 13 175.2 0.05 . 1 . . . . . 54 ASP C . 51541 1 203 . 1 . 1 57 57 ASP CA C 13 53.1 0.05 . 1 . . . . . 54 ASP CA . 51541 1 204 . 1 . 1 57 57 ASP N N 15 116.8 0.05 . 1 . . . . . 54 ASP N . 51541 1 205 . 1 . 1 58 58 ALA H H 1 7.8 0.05 . 1 . . . . . 55 ALA H . 51541 1 206 . 1 . 1 58 58 ALA C C 13 176.8 0.05 . 1 . . . . . 55 ALA C . 51541 1 207 . 1 . 1 58 58 ALA CA C 13 52.2 0.05 . 1 . . . . . 55 ALA CA . 51541 1 208 . 1 . 1 58 58 ALA N N 15 119.6 0.05 . 1 . . . . . 55 ALA N . 51541 1 209 . 1 . 1 59 59 GLN H H 1 7.8 0.05 . 1 . . . . . 56 GLN H . 51541 1 210 . 1 . 1 59 59 GLN C C 13 175.3 0.05 . 1 . . . . . 56 GLN C . 51541 1 211 . 1 . 1 59 59 GLN CA C 13 55.2 0.05 . 1 . . . . . 56 GLN CA . 51541 1 212 . 1 . 1 59 59 GLN N N 15 115.2 0.05 . 1 . . . . . 56 GLN N . 51541 1 213 . 1 . 1 60 60 ALA H H 1 7.9 0.05 . 1 . . . . . 57 ALA H . 51541 1 214 . 1 . 1 60 60 ALA CA C 13 49.9 0.05 . 1 . . . . . 57 ALA CA . 51541 1 215 . 1 . 1 60 60 ALA N N 15 121.5 0.05 . 1 . . . . . 57 ALA N . 51541 1 216 . 1 . 1 61 61 PRO CA C 13 62.5 0.05 . 1 . . . . . 58 PRO CA . 51541 1 217 . 1 . 1 62 62 LYS H H 1 8.1 0.05 . 1 . . . . . 59 LYS H . 51541 1 218 . 1 . 1 62 62 LYS CA C 13 54.8 0.05 . 1 . . . . . 59 LYS CA . 51541 1 219 . 1 . 1 62 62 LYS N N 15 116.9 0.05 . 1 . . . . . 59 LYS N . 51541 1 stop_ save_