data_25910 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25910 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for in-cell GB1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-11-30 _Entry.Accession_date 2015-11-30 _Entry.Last_release_date 2015-12-02 _Entry.Original_release_date 2015-12-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 Teppei Ikeya . . . . 25910 2 Tomomi Hanashima . . . . 25910 3 Saori Hosoya . . . . 25910 4 Manato Shimazaki . . . . 25910 5 Shiro Ikeda . . . . 25910 6 Masaki Mishima . . . . 25910 7 Peter Guentert . . . . 25910 8 Yutaka Ito . . . . 25910 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25910 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Bayesian . 25910 'FLYA automatic assignment' . 25910 'QME data processing' . 25910 'in-cell NMR' . 25910 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25910 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 217 25910 '15N chemical shifts' 57 25910 '1H chemical shifts' 322 25910 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 . . 2016-12-21 . original BMRB . 25910 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25909 'in vitro GB1' 25910 PDB 2N9K . 25910 PDB 2N9L 'BMRB Entry Tracking System' 25910 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 25910 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27910948 _Citation.Full_citation . _Citation.Title ; Improved in-cell structure determination of proteins at near-physiological concentration ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 38312 _Citation.Page_last 38312 _Citation.Year 2016 _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 Teppei Ikeya . . . . 25910 1 2 Tomomi Hanashima . . . . 25910 1 3 Saori Hosoya . . . . 25910 1 4 Manato Shimazaki . . . . 25910 1 5 Shiro Ikeda . . . . 25910 1 6 Masaki Mishima . . . . 25910 1 7 Peter Guentert . . . . 25910 1 8 Yutaka Ito . . . . 25910 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25910 _Assembly.ID 1 _Assembly.Name 'in-cell GB1' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25910 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25910 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGTYKLILNGKTLKGETTTE AVDAATAEKVFKQYANDNGV DGEWTYDDATKTFTVTE ; _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 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6258.896 _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 1 MET . 25910 1 2 2 GLY . 25910 1 3 3 THR . 25910 1 4 4 TYR . 25910 1 5 5 LYS . 25910 1 6 6 LEU . 25910 1 7 7 ILE . 25910 1 8 8 LEU . 25910 1 9 9 ASN . 25910 1 10 10 GLY . 25910 1 11 11 LYS . 25910 1 12 12 THR . 25910 1 13 13 LEU . 25910 1 14 14 LYS . 25910 1 15 15 GLY . 25910 1 16 16 GLU . 25910 1 17 17 THR . 25910 1 18 18 THR . 25910 1 19 19 THR . 25910 1 20 20 GLU . 25910 1 21 21 ALA . 25910 1 22 22 VAL . 25910 1 23 23 ASP . 25910 1 24 24 ALA . 25910 1 25 25 ALA . 25910 1 26 26 THR . 25910 1 27 27 ALA . 25910 1 28 28 GLU . 25910 1 29 29 LYS . 25910 1 30 30 VAL . 25910 1 31 31 PHE . 25910 1 32 32 LYS . 25910 1 33 33 GLN . 25910 1 34 34 TYR . 25910 1 35 35 ALA . 25910 1 36 36 ASN . 25910 1 37 37 ASP . 25910 1 38 38 ASN . 25910 1 39 39 GLY . 25910 1 40 40 VAL . 25910 1 41 41 ASP . 25910 1 42 42 GLY . 25910 1 43 43 GLU . 25910 1 44 44 TRP . 25910 1 45 45 THR . 25910 1 46 46 TYR . 25910 1 47 47 ASP . 25910 1 48 48 ASP . 25910 1 49 49 ALA . 25910 1 50 50 THR . 25910 1 51 51 LYS . 25910 1 52 52 THR . 25910 1 53 53 PHE . 25910 1 54 54 THR . 25910 1 55 55 VAL . 25910 1 56 56 THR . 25910 1 57 57 GLU . 25910 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 . MET 1 1 25910 1 . GLY 2 2 25910 1 . THR 3 3 25910 1 . TYR 4 4 25910 1 . LYS 5 5 25910 1 . LEU 6 6 25910 1 . ILE 7 7 25910 1 . LEU 8 8 25910 1 . ASN 9 9 25910 1 . GLY 10 10 25910 1 . LYS 11 11 25910 1 . THR 12 12 25910 1 . LEU 13 13 25910 1 . LYS 14 14 25910 1 . GLY 15 15 25910 1 . GLU 16 16 25910 1 . THR 17 17 25910 1 . THR 18 18 25910 1 . THR 19 19 25910 1 . GLU 20 20 25910 1 . ALA 21 21 25910 1 . VAL 22 22 25910 1 . ASP 23 23 25910 1 . ALA 24 24 25910 1 . ALA 25 25 25910 1 . THR 26 26 25910 1 . ALA 27 27 25910 1 . GLU 28 28 25910 1 . LYS 29 29 25910 1 . VAL 30 30 25910 1 . PHE 31 31 25910 1 . LYS 32 32 25910 1 . GLN 33 33 25910 1 . TYR 34 34 25910 1 . ALA 35 35 25910 1 . ASN 36 36 25910 1 . ASP 37 37 25910 1 . ASN 38 38 25910 1 . GLY 39 39 25910 1 . VAL 40 40 25910 1 . ASP 41 41 25910 1 . GLY 42 42 25910 1 . GLU 43 43 25910 1 . TRP 44 44 25910 1 . THR 45 45 25910 1 . TYR 46 46 25910 1 . ASP 47 47 25910 1 . ASP 48 48 25910 1 . ALA 49 49 25910 1 . THR 50 50 25910 1 . LYS 51 51 25910 1 . THR 52 52 25910 1 . PHE 53 53 25910 1 . THR 54 54 25910 1 . VAL 55 55 25910 1 . THR 56 56 25910 1 . GLU 57 57 25910 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25910 _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 . 1280 plasmid . 'Staphylococcus aureus' firmicutes . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . 25910 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25910 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET47b . . . 25910 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25910 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Protein G B1' '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 250 . . uM . . . . 25910 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25910 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25910 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 25910 _Sample_condition_list.ID 1 _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' 0.31 . M 25910 1 pH 7.0 . pH 25910 1 pressure 1 . atm 25910 1 temperature 295 . K 25910 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25910 _Software.ID 1 _Software.Name CYANA _Software.Version 3.97 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25910 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25910 1 stop_ save_ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 25910 _Software.ID 2 _Software.Name AZARA _Software.Version 2.8.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Boucher . . 25910 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25910 2 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 25910 _Software.ID 3 _Software.Name ANSIG _Software.Version 3.3 _Software.Details 'ANSIG-for-OpenGL v1.0.6' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Kraulis . . 25910 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25910 3 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 25910 _Software.ID 4 _Software.Name Molmol _Software.Version 2.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 25910 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25910 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25910 _Software.ID 5 _Software.Name TALOS _Software.Version 1 _Software.Details 'talos+ version 1' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25910 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25910 5 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25910 _Software.ID 6 _Software.Name TOPSPIN _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25910 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25910 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25910 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25910 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 25910 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25910 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25910 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25910 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25910 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25910 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25910 1 6 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25910 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25910 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25910 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25910 1 10 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25910 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25910 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25910 1 13 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25910 1 14 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25910 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25910 _Chem_shift_reference.ID 1 _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 TMS carbons . . . . ppm 0 internal indirect 0.252 . . . . . 25910 1 H 1 TMS protons . . . . ppm 0 internal direct 1.0 . . . . . 25910 1 N 15 TMS nitrogen . . . . ppm 0 internal indirect 0.101 . . . . . 25910 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25910 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 11 '3D 1H-15N NOESY' . . . 25910 1 12 '3D 1H-13C NOESY' . . . 25910 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 MET HA H 1 4.547 0.020 . 1 . . . A 1 MET HA . 25910 1 2 . 1 1 1 1 MET HB2 H 1 1.920 0.020 . 2 . . . A 1 MET HB2 . 25910 1 3 . 1 1 1 1 MET HB3 H 1 1.920 0.020 . 2 . . . A 1 MET HB3 . 25910 1 4 . 1 1 1 1 MET HG2 H 1 1.928 0.020 . 2 . . . A 1 MET HG2 . 25910 1 5 . 1 1 1 1 MET HG3 H 1 1.928 0.020 . 2 . . . A 1 MET HG3 . 25910 1 6 . 1 1 1 1 MET HE1 H 1 0.691 0.020 . 1 . . . A 1 MET HE1 . 25910 1 7 . 1 1 1 1 MET HE2 H 1 0.691 0.020 . 1 . . . A 1 MET HE2 . 25910 1 8 . 1 1 1 1 MET HE3 H 1 0.691 0.020 . 1 . . . A 1 MET HE3 . 25910 1 9 . 1 1 1 1 MET C C 13 175.807 0.400 . 1 . . . A 1 MET C . 25910 1 10 . 1 1 1 1 MET CA C 13 53.747 0.400 . 1 . . . A 1 MET CA . 25910 1 11 . 1 1 1 1 MET CB C 13 33.623 0.400 . 1 . . . A 1 MET CB . 25910 1 12 . 1 1 1 1 MET CG C 13 33.604 0.400 . 1 . . . A 1 MET CG . 25910 1 13 . 1 1 1 1 MET CE C 13 12.477 0.400 . 1 . . . A 1 MET CE . 25910 1 14 . 1 1 2 2 GLY H H 1 8.454 0.020 . 1 . . . A 2 GLY H . 25910 1 15 . 1 1 2 2 GLY HA2 H 1 3.700 0.020 . 2 . . . A 2 GLY HA2 . 25910 1 16 . 1 1 2 2 GLY HA3 H 1 4.135 0.020 . 2 . . . A 2 GLY HA3 . 25910 1 17 . 1 1 2 2 GLY C C 13 176.605 0.400 . 1 . . . A 2 GLY C . 25910 1 18 . 1 1 2 2 GLY CA C 13 44.589 0.400 . 1 . . . A 2 GLY CA . 25910 1 19 . 1 1 2 2 GLY N N 15 113.750 0.400 . 1 . . . A 2 GLY N . 25910 1 20 . 1 1 3 3 THR H H 1 8.076 0.020 . 1 . . . A 3 THR H . 25910 1 21 . 1 1 3 3 THR HA H 1 4.594 0.020 . 1 . . . A 3 THR HA . 25910 1 22 . 1 1 3 3 THR HB H 1 4.255 0.020 . 1 . . . A 3 THR HB . 25910 1 23 . 1 1 3 3 THR HG21 H 1 1.122 0.020 . 1 . . . A 3 THR HG21 . 25910 1 24 . 1 1 3 3 THR HG22 H 1 1.122 0.020 . 1 . . . A 3 THR HG22 . 25910 1 25 . 1 1 3 3 THR HG23 H 1 1.122 0.020 . 1 . . . A 3 THR HG23 . 25910 1 26 . 1 1 3 3 THR C C 13 173.943 0.400 . 1 . . . A 3 THR C . 25910 1 27 . 1 1 3 3 THR CA C 13 62.633 0.400 . 1 . . . A 3 THR CA . 25910 1 28 . 1 1 3 3 THR CB C 13 72.413 0.400 . 1 . . . A 3 THR CB . 25910 1 29 . 1 1 3 3 THR CG2 C 13 21.617 0.400 . 1 . . . A 3 THR CG2 . 25910 1 30 . 1 1 3 3 THR N N 15 118.182 0.400 . 1 . . . A 3 THR N . 25910 1 31 . 1 1 4 4 TYR H H 1 9.273 0.020 . 1 . . . A 4 TYR H . 25910 1 32 . 1 1 4 4 TYR HA H 1 5.271 0.020 . 1 . . . A 4 TYR HA . 25910 1 33 . 1 1 4 4 TYR HB2 H 1 2.785 0.020 . 2 . . . A 4 TYR HB2 . 25910 1 34 . 1 1 4 4 TYR HB3 H 1 3.269 0.020 . 2 . . . A 4 TYR HB3 . 25910 1 35 . 1 1 4 4 TYR HD1 H 1 7.106 0.020 . 1 . . . A 4 TYR HD1 . 25910 1 36 . 1 1 4 4 TYR HD2 H 1 7.106 0.020 . 1 . . . A 4 TYR HD2 . 25910 1 37 . 1 1 4 4 TYR HE1 H 1 6.912 0.020 . 1 . . . A 4 TYR HE1 . 25910 1 38 . 1 1 4 4 TYR HE2 H 1 6.912 0.020 . 1 . . . A 4 TYR HE2 . 25910 1 39 . 1 1 4 4 TYR C C 13 174.213 0.400 . 1 . . . A 4 TYR C . 25910 1 40 . 1 1 4 4 TYR CA C 13 56.625 0.400 . 1 . . . A 4 TYR CA . 25910 1 41 . 1 1 4 4 TYR CB C 13 42.657 0.400 . 1 . . . A 4 TYR CB . 25910 1 42 . 1 1 4 4 TYR CD1 C 13 133.297 0.400 . 1 . . . A 4 TYR CD1 . 25910 1 43 . 1 1 4 4 TYR CD2 C 13 133.269 0.400 . 1 . . . A 4 TYR CD2 . 25910 1 44 . 1 1 4 4 TYR CE1 C 13 117.437 0.400 . 1 . . . A 4 TYR CE1 . 25910 1 45 . 1 1 4 4 TYR CE2 C 13 117.601 0.400 . 1 . . . A 4 TYR CE2 . 25910 1 46 . 1 1 4 4 TYR N N 15 128.256 0.400 . 1 . . . A 4 TYR N . 25910 1 47 . 1 1 5 5 LYS H H 1 9.075 0.020 . 1 . . . A 5 LYS H . 25910 1 48 . 1 1 5 5 LYS HA H 1 5.169 0.020 . 1 . . . A 5 LYS HA . 25910 1 49 . 1 1 5 5 LYS HB2 H 1 1.594 0.020 . 2 . . . A 5 LYS HB2 . 25910 1 50 . 1 1 5 5 LYS HB3 H 1 1.594 0.020 . 2 . . . A 5 LYS HB3 . 25910 1 51 . 1 1 5 5 LYS HG2 H 1 1.395 0.020 . 2 . . . A 5 LYS HG2 . 25910 1 52 . 1 1 5 5 LYS HG3 H 1 1.395 0.020 . 2 . . . A 5 LYS HG3 . 25910 1 53 . 1 1 5 5 LYS HD2 H 1 1.591 0.020 . 2 . . . A 5 LYS HD2 . 25910 1 54 . 1 1 5 5 LYS HD3 H 1 1.591 0.020 . 2 . . . A 5 LYS HD3 . 25910 1 55 . 1 1 5 5 LYS HE2 H 1 2.900 0.020 . 2 . . . A 5 LYS HE2 . 25910 1 56 . 1 1 5 5 LYS HE3 H 1 2.900 0.020 . 2 . . . A 5 LYS HE3 . 25910 1 57 . 1 1 5 5 LYS C C 13 172.616 0.400 . 1 . . . A 5 LYS C . 25910 1 58 . 1 1 5 5 LYS CA C 13 54.875 0.400 . 1 . . . A 5 LYS CA . 25910 1 59 . 1 1 5 5 LYS CB C 13 28.908 0.400 . 1 . . . A 5 LYS CB . 25910 1 60 . 1 1 5 5 LYS CG C 13 25.219 0.400 . 1 . . . A 5 LYS CG . 25910 1 61 . 1 1 5 5 LYS CD C 13 28.906 0.400 . 1 . . . A 5 LYS CD . 25910 1 62 . 1 1 5 5 LYS CE C 13 41.941 0.400 . 1 . . . A 5 LYS CE . 25910 1 63 . 1 1 5 5 LYS N N 15 124.678 0.400 . 1 . . . A 5 LYS N . 25910 1 64 . 1 1 6 6 LEU H H 1 8.541 0.020 . 1 . . . A 6 LEU H . 25910 1 65 . 1 1 6 6 LEU HA H 1 4.839 0.020 . 1 . . . A 6 LEU HA . 25910 1 66 . 1 1 6 6 LEU C C 13 174.425 0.400 . 1 . . . A 6 LEU C . 25910 1 67 . 1 1 6 6 LEU CA C 13 52.459 0.400 . 1 . . . A 6 LEU CA . 25910 1 68 . 1 1 6 6 LEU N N 15 128.375 0.400 . 1 . . . A 6 LEU N . 25910 1 69 . 1 1 7 7 ILE H H 1 9.020 0.020 . 1 . . . A 7 ILE H . 25910 1 70 . 1 1 7 7 ILE HA H 1 4.221 0.020 . 1 . . . A 7 ILE HA . 25910 1 71 . 1 1 7 7 ILE HB H 1 1.906 0.020 . 1 . . . A 7 ILE HB . 25910 1 72 . 1 1 7 7 ILE HG12 H 1 1.331 0.020 . 2 . . . A 7 ILE HG12 . 25910 1 73 . 1 1 7 7 ILE HG13 H 1 1.331 0.020 . 2 . . . A 7 ILE HG13 . 25910 1 74 . 1 1 7 7 ILE HG21 H 1 0.683 0.020 . 1 . . . A 7 ILE HG21 . 25910 1 75 . 1 1 7 7 ILE HG22 H 1 0.683 0.020 . 1 . . . A 7 ILE HG22 . 25910 1 76 . 1 1 7 7 ILE HG23 H 1 0.683 0.020 . 1 . . . A 7 ILE HG23 . 25910 1 77 . 1 1 7 7 ILE HD11 H 1 0.693 0.020 . 1 . . . A 7 ILE HD11 . 25910 1 78 . 1 1 7 7 ILE HD12 H 1 0.693 0.020 . 1 . . . A 7 ILE HD12 . 25910 1 79 . 1 1 7 7 ILE HD13 H 1 0.693 0.020 . 1 . . . A 7 ILE HD13 . 25910 1 80 . 1 1 7 7 ILE C C 13 174.566 0.400 . 1 . . . A 7 ILE C . 25910 1 81 . 1 1 7 7 ILE CA C 13 60.226 0.400 . 1 . . . A 7 ILE CA . 25910 1 82 . 1 1 7 7 ILE CB C 13 37.977 0.400 . 1 . . . A 7 ILE CB . 25910 1 83 . 1 1 7 7 ILE CG1 C 13 27.284 0.400 . 1 . . . A 7 ILE CG1 . 25910 1 84 . 1 1 7 7 ILE CG2 C 13 17.053 0.400 . 1 . . . A 7 ILE CG2 . 25910 1 85 . 1 1 7 7 ILE CD1 C 13 12.621 0.400 . 1 . . . A 7 ILE CD1 . 25910 1 86 . 1 1 7 7 ILE N N 15 128.123 0.400 . 1 . . . A 7 ILE N . 25910 1 87 . 1 1 8 8 LEU H H 1 8.640 0.020 . 1 . . . A 8 LEU H . 25910 1 88 . 1 1 8 8 LEU HA H 1 4.383 0.020 . 1 . . . A 8 LEU HA . 25910 1 89 . 1 1 8 8 LEU HB2 H 1 1.295 0.020 . 2 . . . A 8 LEU HB2 . 25910 1 90 . 1 1 8 8 LEU HB3 H 1 1.373 0.020 . 2 . . . A 8 LEU HB3 . 25910 1 91 . 1 1 8 8 LEU HG H 1 1.222 0.020 . 1 . . . A 8 LEU HG . 25910 1 92 . 1 1 8 8 LEU HD11 H 1 0.682 0.020 . 2 . . . A 8 LEU HD11 . 25910 1 93 . 1 1 8 8 LEU HD12 H 1 0.682 0.020 . 2 . . . A 8 LEU HD12 . 25910 1 94 . 1 1 8 8 LEU HD13 H 1 0.682 0.020 . 2 . . . A 8 LEU HD13 . 25910 1 95 . 1 1 8 8 LEU HD21 H 1 0.682 0.020 . 2 . . . A 8 LEU HD21 . 25910 1 96 . 1 1 8 8 LEU HD22 H 1 0.682 0.020 . 2 . . . A 8 LEU HD22 . 25910 1 97 . 1 1 8 8 LEU HD23 H 1 0.682 0.020 . 2 . . . A 8 LEU HD23 . 25910 1 98 . 1 1 8 8 LEU C C 13 174.640 0.400 . 1 . . . A 8 LEU C . 25910 1 99 . 1 1 8 8 LEU CA C 13 54.428 0.400 . 1 . . . A 8 LEU CA . 25910 1 100 . 1 1 8 8 LEU CB C 13 42.014 0.400 . 1 . . . A 8 LEU CB . 25910 1 101 . 1 1 8 8 LEU CG C 13 27.288 0.400 . 1 . . . A 8 LEU CG . 25910 1 102 . 1 1 8 8 LEU CD1 C 13 25.211 0.400 . 1 . . . A 8 LEU CD1 . 25910 1 103 . 1 1 8 8 LEU CD2 C 13 25.486 0.400 . 1 . . . A 8 LEU CD2 . 25910 1 104 . 1 1 8 8 LEU N N 15 127.628 0.400 . 1 . . . A 8 LEU N . 25910 1 105 . 1 1 9 9 ASN H H 1 8.830 0.020 . 1 . . . A 9 ASN H . 25910 1 106 . 1 1 9 9 ASN HA H 1 5.214 0.020 . 1 . . . A 9 ASN HA . 25910 1 107 . 1 1 9 9 ASN HB2 H 1 2.443 0.020 . 2 . . . A 9 ASN HB2 . 25910 1 108 . 1 1 9 9 ASN HB3 H 1 2.930 0.020 . 2 . . . A 9 ASN HB3 . 25910 1 109 . 1 1 9 9 ASN C C 13 175.683 0.400 . 1 . . . A 9 ASN C . 25910 1 110 . 1 1 9 9 ASN CA C 13 50.778 0.400 . 1 . . . A 9 ASN CA . 25910 1 111 . 1 1 9 9 ASN CB C 13 37.691 0.400 . 1 . . . A 9 ASN CB . 25910 1 112 . 1 1 9 9 ASN N N 15 128.380 0.400 . 1 . . . A 9 ASN N . 25910 1 113 . 1 1 10 10 GLY H H 1 7.831 0.020 . 1 . . . A 10 GLY H . 25910 1 114 . 1 1 10 10 GLY HA2 H 1 3.984 0.020 . 2 . . . A 10 GLY HA2 . 25910 1 115 . 1 1 10 10 GLY HA3 H 1 4.316 0.020 . 2 . . . A 10 GLY HA3 . 25910 1 116 . 1 1 10 10 GLY C C 13 173.311 0.400 . 1 . . . A 10 GLY C . 25910 1 117 . 1 1 10 10 GLY CA C 13 44.735 0.400 . 1 . . . A 10 GLY CA . 25910 1 118 . 1 1 10 10 GLY N N 15 111.563 0.400 . 1 . . . A 10 GLY N . 25910 1 119 . 1 1 11 11 LYS H H 1 9.419 0.020 . 1 . . . A 11 LYS H . 25910 1 120 . 1 1 11 11 LYS HA H 1 3.990 0.020 . 1 . . . A 11 LYS HA . 25910 1 121 . 1 1 11 11 LYS HB2 H 1 1.771 0.020 . 2 . . . A 11 LYS HB2 . 25910 1 122 . 1 1 11 11 LYS HB3 H 1 1.771 0.020 . 2 . . . A 11 LYS HB3 . 25910 1 123 . 1 1 11 11 LYS HG2 H 1 1.398 0.020 . 2 . . . A 11 LYS HG2 . 25910 1 124 . 1 1 11 11 LYS HG3 H 1 1.398 0.020 . 2 . . . A 11 LYS HG3 . 25910 1 125 . 1 1 11 11 LYS HD2 H 1 1.604 0.020 . 2 . . . A 11 LYS HD2 . 25910 1 126 . 1 1 11 11 LYS HD3 H 1 1.604 0.020 . 2 . . . A 11 LYS HD3 . 25910 1 127 . 1 1 11 11 LYS HE2 H 1 2.908 0.020 . 2 . . . A 11 LYS HE2 . 25910 1 128 . 1 1 11 11 LYS HE3 H 1 2.908 0.020 . 2 . . . A 11 LYS HE3 . 25910 1 129 . 1 1 11 11 LYS C C 13 178.822 0.400 . 1 . . . A 11 LYS C . 25910 1 130 . 1 1 11 11 LYS CA C 13 58.885 0.400 . 1 . . . A 11 LYS CA . 25910 1 131 . 1 1 11 11 LYS CB C 13 32.330 0.400 . 1 . . . A 11 LYS CB . 25910 1 132 . 1 1 11 11 LYS CG C 13 25.302 0.400 . 1 . . . A 11 LYS CG . 25910 1 133 . 1 1 11 11 LYS CD C 13 28.855 0.400 . 1 . . . A 11 LYS CD . 25910 1 134 . 1 1 11 11 LYS CE C 13 41.953 0.400 . 1 . . . A 11 LYS CE . 25910 1 135 . 1 1 11 11 LYS N N 15 122.942 0.400 . 1 . . . A 11 LYS N . 25910 1 136 . 1 1 12 12 THR H H 1 8.743 0.020 . 1 . . . A 12 THR H . 25910 1 137 . 1 1 12 12 THR HA H 1 4.312 0.020 . 1 . . . A 12 THR HA . 25910 1 138 . 1 1 12 12 THR HB H 1 4.193 0.020 . 1 . . . A 12 THR HB . 25910 1 139 . 1 1 12 12 THR HG21 H 1 1.100 0.020 . 1 . . . A 12 THR HG21 . 25910 1 140 . 1 1 12 12 THR HG22 H 1 1.100 0.020 . 1 . . . A 12 THR HG22 . 25910 1 141 . 1 1 12 12 THR HG23 H 1 1.100 0.020 . 1 . . . A 12 THR HG23 . 25910 1 142 . 1 1 12 12 THR C C 13 173.575 0.400 . 1 . . . A 12 THR C . 25910 1 143 . 1 1 12 12 THR CA C 13 61.517 0.400 . 1 . . . A 12 THR CA . 25910 1 144 . 1 1 12 12 THR CB C 13 69.598 0.400 . 1 . . . A 12 THR CB . 25910 1 145 . 1 1 12 12 THR CG2 C 13 21.561 0.400 . 1 . . . A 12 THR CG2 . 25910 1 146 . 1 1 12 12 THR N N 15 110.192 0.400 . 1 . . . A 12 THR N . 25910 1 147 . 1 1 13 13 LEU H H 1 7.273 0.020 . 1 . . . A 13 LEU H . 25910 1 148 . 1 1 13 13 LEU HA H 1 4.401 0.020 . 1 . . . A 13 LEU HA . 25910 1 149 . 1 1 13 13 LEU HB2 H 1 1.359 0.020 . 2 . . . A 13 LEU HB2 . 25910 1 150 . 1 1 13 13 LEU HB3 H 1 1.478 0.020 . 2 . . . A 13 LEU HB3 . 25910 1 151 . 1 1 13 13 LEU HG H 1 1.333 0.020 . 1 . . . A 13 LEU HG . 25910 1 152 . 1 1 13 13 LEU HD11 H 1 0.699 0.020 . 2 . . . A 13 LEU HD11 . 25910 1 153 . 1 1 13 13 LEU HD12 H 1 0.699 0.020 . 2 . . . A 13 LEU HD12 . 25910 1 154 . 1 1 13 13 LEU HD13 H 1 0.699 0.020 . 2 . . . A 13 LEU HD13 . 25910 1 155 . 1 1 13 13 LEU HD21 H 1 0.810 0.020 . 2 . . . A 13 LEU HD21 . 25910 1 156 . 1 1 13 13 LEU HD22 H 1 0.810 0.020 . 2 . . . A 13 LEU HD22 . 25910 1 157 . 1 1 13 13 LEU HD23 H 1 0.810 0.020 . 2 . . . A 13 LEU HD23 . 25910 1 158 . 1 1 13 13 LEU C C 13 173.148 0.400 . 1 . . . A 13 LEU C . 25910 1 159 . 1 1 13 13 LEU CA C 13 54.953 0.400 . 1 . . . A 13 LEU CA . 25910 1 160 . 1 1 13 13 LEU CB C 13 43.166 0.400 . 1 . . . A 13 LEU CB . 25910 1 161 . 1 1 13 13 LEU CG C 13 27.278 0.400 . 1 . . . A 13 LEU CG . 25910 1 162 . 1 1 13 13 LEU CD1 C 13 25.277 0.400 . 1 . . . A 13 LEU CD1 . 25910 1 163 . 1 1 13 13 LEU CD2 C 13 24.095 0.400 . 1 . . . A 13 LEU CD2 . 25910 1 164 . 1 1 13 13 LEU N N 15 127.300 0.400 . 1 . . . A 13 LEU N . 25910 1 165 . 1 1 14 14 LYS H H 1 8.062 0.020 . 1 . . . A 14 LYS H . 25910 1 166 . 1 1 14 14 LYS HA H 1 5.097 0.020 . 1 . . . A 14 LYS HA . 25910 1 167 . 1 1 14 14 LYS HB2 H 1 1.649 0.020 . 2 . . . A 14 LYS HB2 . 25910 1 168 . 1 1 14 14 LYS HB3 H 1 1.804 0.020 . 2 . . . A 14 LYS HB3 . 25910 1 169 . 1 1 14 14 LYS HG2 H 1 1.396 0.020 . 2 . . . A 14 LYS HG2 . 25910 1 170 . 1 1 14 14 LYS HG3 H 1 1.396 0.020 . 2 . . . A 14 LYS HG3 . 25910 1 171 . 1 1 14 14 LYS HE2 H 1 2.858 0.020 . 2 . . . A 14 LYS HE2 . 25910 1 172 . 1 1 14 14 LYS HE3 H 1 2.917 0.020 . 2 . . . A 14 LYS HE3 . 25910 1 173 . 1 1 14 14 LYS C C 13 176.255 0.400 . 1 . . . A 14 LYS C . 25910 1 174 . 1 1 14 14 LYS CA C 13 53.661 0.400 . 1 . . . A 14 LYS CA . 25910 1 175 . 1 1 14 14 LYS CB C 13 34.743 0.400 . 1 . . . A 14 LYS CB . 25910 1 176 . 1 1 14 14 LYS CG C 13 25.319 0.400 . 1 . . . A 14 LYS CG . 25910 1 177 . 1 1 14 14 LYS CE C 13 42.453 0.400 . 1 . . . A 14 LYS CE . 25910 1 178 . 1 1 14 14 LYS N N 15 125.544 0.400 . 1 . . . A 14 LYS N . 25910 1 179 . 1 1 15 15 GLY H H 1 8.349 0.020 . 1 . . . A 15 GLY H . 25910 1 180 . 1 1 15 15 GLY HA2 H 1 4.026 0.020 . 2 . . . A 15 GLY HA2 . 25910 1 181 . 1 1 15 15 GLY HA3 H 1 4.210 0.020 . 2 . . . A 15 GLY HA3 . 25910 1 182 . 1 1 15 15 GLY C C 13 171.151 0.400 . 1 . . . A 15 GLY C . 25910 1 183 . 1 1 15 15 GLY CA C 13 45.006 0.400 . 1 . . . A 15 GLY CA . 25910 1 184 . 1 1 15 15 GLY N N 15 111.144 0.400 . 1 . . . A 15 GLY N . 25910 1 185 . 1 1 16 16 GLU H H 1 8.346 0.020 . 1 . . . A 16 GLU H . 25910 1 186 . 1 1 16 16 GLU HA H 1 5.546 0.020 . 1 . . . A 16 GLU HA . 25910 1 187 . 1 1 16 16 GLU HB2 H 1 1.870 0.020 . 2 . . . A 16 GLU HB2 . 25910 1 188 . 1 1 16 16 GLU HB3 H 1 1.870 0.020 . 2 . . . A 16 GLU HB3 . 25910 1 189 . 1 1 16 16 GLU HG2 H 1 2.139 0.020 . 2 . . . A 16 GLU HG2 . 25910 1 190 . 1 1 16 16 GLU HG3 H 1 2.139 0.020 . 2 . . . A 16 GLU HG3 . 25910 1 191 . 1 1 16 16 GLU C C 13 175.034 0.400 . 1 . . . A 16 GLU C . 25910 1 192 . 1 1 16 16 GLU CA C 13 54.528 0.400 . 1 . . . A 16 GLU CA . 25910 1 193 . 1 1 16 16 GLU CB C 13 33.817 0.400 . 1 . . . A 16 GLU CB . 25910 1 194 . 1 1 16 16 GLU CG C 13 35.960 0.400 . 1 . . . A 16 GLU CG . 25910 1 195 . 1 1 16 16 GLU N N 15 120.581 0.400 . 1 . . . A 16 GLU N . 25910 1 196 . 1 1 17 17 THR H H 1 8.636 0.020 . 1 . . . A 17 THR H . 25910 1 197 . 1 1 17 17 THR HA H 1 4.622 0.020 . 1 . . . A 17 THR HA . 25910 1 198 . 1 1 17 17 THR HB H 1 3.845 0.020 . 1 . . . A 17 THR HB . 25910 1 199 . 1 1 17 17 THR HG21 H 1 0.328 0.020 . 1 . . . A 17 THR HG21 . 25910 1 200 . 1 1 17 17 THR HG22 H 1 0.328 0.020 . 1 . . . A 17 THR HG22 . 25910 1 201 . 1 1 17 17 THR HG23 H 1 0.328 0.020 . 1 . . . A 17 THR HG23 . 25910 1 202 . 1 1 17 17 THR C C 13 171.834 0.400 . 1 . . . A 17 THR C . 25910 1 203 . 1 1 17 17 THR CA C 13 60.610 0.400 . 1 . . . A 17 THR CA . 25910 1 204 . 1 1 17 17 THR CB C 13 69.030 0.400 . 1 . . . A 17 THR CB . 25910 1 205 . 1 1 17 17 THR CG2 C 13 19.301 0.400 . 1 . . . A 17 THR CG2 . 25910 1 206 . 1 1 17 17 THR N N 15 117.658 0.400 . 1 . . . A 17 THR N . 25910 1 207 . 1 1 18 18 THR H H 1 7.970 0.020 . 1 . . . A 18 THR H . 25910 1 208 . 1 1 18 18 THR HA H 1 5.794 0.020 . 1 . . . A 18 THR HA . 25910 1 209 . 1 1 18 18 THR HB H 1 4.233 0.020 . 1 . . . A 18 THR HB . 25910 1 210 . 1 1 18 18 THR C C 13 173.871 0.400 . 1 . . . A 18 THR C . 25910 1 211 . 1 1 18 18 THR CA C 13 59.750 0.400 . 1 . . . A 18 THR CA . 25910 1 212 . 1 1 18 18 THR CB C 13 73.077 0.400 . 1 . . . A 18 THR CB . 25910 1 213 . 1 1 18 18 THR N N 15 113.707 0.400 . 1 . . . A 18 THR N . 25910 1 214 . 1 1 19 19 THR H H 1 9.018 0.020 . 1 . . . A 19 THR H . 25910 1 215 . 1 1 19 19 THR HA H 1 4.606 0.020 . 1 . . . A 19 THR HA . 25910 1 216 . 1 1 19 19 THR HB H 1 3.804 0.020 . 1 . . . A 19 THR HB . 25910 1 217 . 1 1 19 19 THR C C 13 171.009 0.400 . 1 . . . A 19 THR C . 25910 1 218 . 1 1 19 19 THR CA C 13 62.179 0.400 . 1 . . . A 19 THR CA . 25910 1 219 . 1 1 19 19 THR CB C 13 70.463 0.400 . 1 . . . A 19 THR CB . 25910 1 220 . 1 1 19 19 THR N N 15 116.670 0.400 . 1 . . . A 19 THR N . 25910 1 221 . 1 1 20 20 GLU H H 1 7.922 0.020 . 1 . . . A 20 GLU H . 25910 1 222 . 1 1 20 20 GLU HA H 1 5.528 0.020 . 1 . . . A 20 GLU HA . 25910 1 223 . 1 1 20 20 GLU HB2 H 1 1.858 0.020 . 2 . . . A 20 GLU HB2 . 25910 1 224 . 1 1 20 20 GLU HB3 H 1 1.858 0.020 . 2 . . . A 20 GLU HB3 . 25910 1 225 . 1 1 20 20 GLU HG2 H 1 2.177 0.020 . 2 . . . A 20 GLU HG2 . 25910 1 226 . 1 1 20 20 GLU HG3 H 1 2.177 0.020 . 2 . . . A 20 GLU HG3 . 25910 1 227 . 1 1 20 20 GLU C C 13 176.205 0.400 . 1 . . . A 20 GLU C . 25910 1 228 . 1 1 20 20 GLU CA C 13 54.574 0.400 . 1 . . . A 20 GLU CA . 25910 1 229 . 1 1 20 20 GLU CB C 13 30.757 0.400 . 1 . . . A 20 GLU CB . 25910 1 230 . 1 1 20 20 GLU CG C 13 36.241 0.400 . 1 . . . A 20 GLU CG . 25910 1 231 . 1 1 20 20 GLU N N 15 126.491 0.400 . 1 . . . A 20 GLU N . 25910 1 232 . 1 1 21 21 ALA H H 1 9.183 0.020 . 1 . . . A 21 ALA H . 25910 1 233 . 1 1 21 21 ALA HA H 1 4.740 0.020 . 1 . . . A 21 ALA HA . 25910 1 234 . 1 1 21 21 ALA HB1 H 1 1.189 0.020 . 1 . . . A 21 ALA HB1 . 25910 1 235 . 1 1 21 21 ALA HB2 H 1 1.189 0.020 . 1 . . . A 21 ALA HB2 . 25910 1 236 . 1 1 21 21 ALA HB3 H 1 1.189 0.020 . 1 . . . A 21 ALA HB3 . 25910 1 237 . 1 1 21 21 ALA C C 13 177.223 0.400 . 1 . . . A 21 ALA C . 25910 1 238 . 1 1 21 21 ALA CA C 13 50.945 0.400 . 1 . . . A 21 ALA CA . 25910 1 239 . 1 1 21 21 ALA CB C 13 23.578 0.400 . 1 . . . A 21 ALA CB . 25910 1 240 . 1 1 21 21 ALA N N 15 126.835 0.400 . 1 . . . A 21 ALA N . 25910 1 241 . 1 1 22 22 VAL H H 1 8.519 0.020 . 1 . . . A 22 VAL H . 25910 1 242 . 1 1 22 22 VAL HA H 1 4.137 0.020 . 1 . . . A 22 VAL HA . 25910 1 243 . 1 1 22 22 VAL HB H 1 2.102 0.020 . 1 . . . A 22 VAL HB . 25910 1 244 . 1 1 22 22 VAL HG11 H 1 0.923 0.020 . 2 . . . A 22 VAL HG11 . 25910 1 245 . 1 1 22 22 VAL HG12 H 1 0.923 0.020 . 2 . . . A 22 VAL HG12 . 25910 1 246 . 1 1 22 22 VAL HG13 H 1 0.923 0.020 . 2 . . . A 22 VAL HG13 . 25910 1 247 . 1 1 22 22 VAL HG21 H 1 0.923 0.020 . 2 . . . A 22 VAL HG21 . 25910 1 248 . 1 1 22 22 VAL HG22 H 1 0.923 0.020 . 2 . . . A 22 VAL HG22 . 25910 1 249 . 1 1 22 22 VAL HG23 H 1 0.923 0.020 . 2 . . . A 22 VAL HG23 . 25910 1 250 . 1 1 22 22 VAL C C 13 174.432 0.400 . 1 . . . A 22 VAL C . 25910 1 251 . 1 1 22 22 VAL CA C 13 63.321 0.400 . 1 . . . A 22 VAL CA . 25910 1 252 . 1 1 22 22 VAL CB C 13 32.120 0.400 . 1 . . . A 22 VAL CB . 25910 1 253 . 1 1 22 22 VAL CG1 C 13 20.666 0.400 . 1 . . . A 22 VAL CG1 . 25910 1 254 . 1 1 22 22 VAL CG2 C 13 20.840 0.400 . 1 . . . A 22 VAL CG2 . 25910 1 255 . 1 1 22 22 VAL N N 15 117.316 0.400 . 1 . . . A 22 VAL N . 25910 1 256 . 1 1 23 23 ASP H H 1 7.191 0.020 . 1 . . . A 23 ASP H . 25910 1 257 . 1 1 23 23 ASP HA H 1 4.580 0.020 . 1 . . . A 23 ASP HA . 25910 1 258 . 1 1 23 23 ASP HB2 H 1 2.926 0.020 . 2 . . . A 23 ASP HB2 . 25910 1 259 . 1 1 23 23 ASP HB3 H 1 2.926 0.020 . 2 . . . A 23 ASP HB3 . 25910 1 260 . 1 1 23 23 ASP C C 13 174.391 0.400 . 1 . . . A 23 ASP C . 25910 1 261 . 1 1 23 23 ASP CA C 13 52.345 0.400 . 1 . . . A 23 ASP CA . 25910 1 262 . 1 1 23 23 ASP CB C 13 42.149 0.400 . 1 . . . A 23 ASP CB . 25910 1 263 . 1 1 23 23 ASP N N 15 116.395 0.400 . 1 . . . A 23 ASP N . 25910 1 264 . 1 1 24 24 ALA H H 1 8.315 0.020 . 1 . . . A 24 ALA H . 25910 1 265 . 1 1 24 24 ALA HA H 1 3.349 0.020 . 1 . . . A 24 ALA HA . 25910 1 266 . 1 1 24 24 ALA HB1 H 1 1.163 0.020 . 1 . . . A 24 ALA HB1 . 25910 1 267 . 1 1 24 24 ALA HB2 H 1 1.163 0.020 . 1 . . . A 24 ALA HB2 . 25910 1 268 . 1 1 24 24 ALA HB3 H 1 1.163 0.020 . 1 . . . A 24 ALA HB3 . 25910 1 269 . 1 1 24 24 ALA C C 13 179.001 0.400 . 1 . . . A 24 ALA C . 25910 1 270 . 1 1 24 24 ALA CA C 13 54.346 0.400 . 1 . . . A 24 ALA CA . 25910 1 271 . 1 1 24 24 ALA CB C 13 17.327 0.400 . 1 . . . A 24 ALA CB . 25910 1 272 . 1 1 24 24 ALA N N 15 123.019 0.400 . 1 . . . A 24 ALA N . 25910 1 273 . 1 1 25 25 ALA H H 1 7.982 0.020 . 1 . . . A 25 ALA H . 25910 1 274 . 1 1 25 25 ALA HA H 1 3.891 0.020 . 1 . . . A 25 ALA HA . 25910 1 275 . 1 1 25 25 ALA HB1 H 1 1.210 0.020 . 1 . . . A 25 ALA HB1 . 25910 1 276 . 1 1 25 25 ALA HB2 H 1 1.210 0.020 . 1 . . . A 25 ALA HB2 . 25910 1 277 . 1 1 25 25 ALA HB3 H 1 1.210 0.020 . 1 . . . A 25 ALA HB3 . 25910 1 278 . 1 1 25 25 ALA C C 13 180.736 0.400 . 1 . . . A 25 ALA C . 25910 1 279 . 1 1 25 25 ALA CA C 13 54.646 0.400 . 1 . . . A 25 ALA CA . 25910 1 280 . 1 1 25 25 ALA CB C 13 17.623 0.400 . 1 . . . A 25 ALA CB . 25910 1 281 . 1 1 25 25 ALA N N 15 122.203 0.400 . 1 . . . A 25 ALA N . 25910 1 282 . 1 1 26 26 THR H H 1 8.258 0.020 . 1 . . . A 26 THR H . 25910 1 283 . 1 1 26 26 THR HA H 1 3.973 0.020 . 1 . . . A 26 THR HA . 25910 1 284 . 1 1 26 26 THR HB H 1 4.104 0.020 . 1 . . . A 26 THR HB . 25910 1 285 . 1 1 26 26 THR C C 13 175.969 0.400 . 1 . . . A 26 THR C . 25910 1 286 . 1 1 26 26 THR CA C 13 66.690 0.400 . 1 . . . A 26 THR CA . 25910 1 287 . 1 1 26 26 THR CB C 13 66.977 0.400 . 1 . . . A 26 THR CB . 25910 1 288 . 1 1 26 26 THR N N 15 118.231 0.400 . 1 . . . A 26 THR N . 25910 1 289 . 1 1 27 27 ALA H H 1 6.992 0.020 . 1 . . . A 27 ALA H . 25910 1 290 . 1 1 27 27 ALA HA H 1 3.008 0.020 . 1 . . . A 27 ALA HA . 25910 1 291 . 1 1 27 27 ALA HB1 H 1 0.447 0.020 . 1 . . . A 27 ALA HB1 . 25910 1 292 . 1 1 27 27 ALA HB2 H 1 0.447 0.020 . 1 . . . A 27 ALA HB2 . 25910 1 293 . 1 1 27 27 ALA HB3 H 1 0.447 0.020 . 1 . . . A 27 ALA HB3 . 25910 1 294 . 1 1 27 27 ALA C C 13 176.928 0.400 . 1 . . . A 27 ALA C . 25910 1 295 . 1 1 27 27 ALA CA C 13 54.544 0.400 . 1 . . . A 27 ALA CA . 25910 1 296 . 1 1 27 27 ALA CB C 13 17.299 0.400 . 1 . . . A 27 ALA CB . 25910 1 297 . 1 1 27 27 ALA N N 15 125.522 0.400 . 1 . . . A 27 ALA N . 25910 1 298 . 1 1 28 28 GLU H H 1 8.284 0.020 . 1 . . . A 28 GLU H . 25910 1 299 . 1 1 28 28 GLU HA H 1 2.575 0.020 . 1 . . . A 28 GLU HA . 25910 1 300 . 1 1 28 28 GLU HB2 H 1 1.777 0.020 . 2 . . . A 28 GLU HB2 . 25910 1 301 . 1 1 28 28 GLU HB3 H 1 1.777 0.020 . 2 . . . A 28 GLU HB3 . 25910 1 302 . 1 1 28 28 GLU C C 13 177.127 0.400 . 1 . . . A 28 GLU C . 25910 1 303 . 1 1 28 28 GLU CA C 13 59.522 0.400 . 1 . . . A 28 GLU CA . 25910 1 304 . 1 1 28 28 GLU CB C 13 32.612 0.400 . 1 . . . A 28 GLU CB . 25910 1 305 . 1 1 28 28 GLU N N 15 118.584 0.400 . 1 . . . A 28 GLU N . 25910 1 306 . 1 1 29 29 LYS H H 1 6.861 0.020 . 1 . . . A 29 LYS H . 25910 1 307 . 1 1 29 29 LYS HA H 1 3.654 0.020 . 1 . . . A 29 LYS HA . 25910 1 308 . 1 1 29 29 LYS HB2 H 1 1.802 0.020 . 2 . . . A 29 LYS HB2 . 25910 1 309 . 1 1 29 29 LYS HB3 H 1 1.802 0.020 . 2 . . . A 29 LYS HB3 . 25910 1 310 . 1 1 29 29 LYS HG2 H 1 1.262 0.020 . 2 . . . A 29 LYS HG2 . 25910 1 311 . 1 1 29 29 LYS HG3 H 1 1.262 0.020 . 2 . . . A 29 LYS HG3 . 25910 1 312 . 1 1 29 29 LYS HD2 H 1 1.561 0.020 . 2 . . . A 29 LYS HD2 . 25910 1 313 . 1 1 29 29 LYS HD3 H 1 1.561 0.020 . 2 . . . A 29 LYS HD3 . 25910 1 314 . 1 1 29 29 LYS HE2 H 1 2.817 0.020 . 2 . . . A 29 LYS HE2 . 25910 1 315 . 1 1 29 29 LYS HE3 H 1 2.817 0.020 . 2 . . . A 29 LYS HE3 . 25910 1 316 . 1 1 29 29 LYS C C 13 179.844 0.400 . 1 . . . A 29 LYS C . 25910 1 317 . 1 1 29 29 LYS CA C 13 59.589 0.400 . 1 . . . A 29 LYS CA . 25910 1 318 . 1 1 29 29 LYS CB C 13 32.200 0.400 . 1 . . . A 29 LYS CB . 25910 1 319 . 1 1 29 29 LYS CG C 13 25.064 0.400 . 1 . . . A 29 LYS CG . 25910 1 320 . 1 1 29 29 LYS CD C 13 28.969 0.400 . 1 . . . A 29 LYS CD . 25910 1 321 . 1 1 29 29 LYS CE C 13 41.925 0.400 . 1 . . . A 29 LYS CE . 25910 1 322 . 1 1 29 29 LYS N N 15 118.504 0.400 . 1 . . . A 29 LYS N . 25910 1 323 . 1 1 30 30 VAL H H 1 7.203 0.020 . 1 . . . A 30 VAL H . 25910 1 324 . 1 1 30 30 VAL HA H 1 3.550 0.020 . 1 . . . A 30 VAL HA . 25910 1 325 . 1 1 30 30 VAL HB H 1 1.677 0.020 . 1 . . . A 30 VAL HB . 25910 1 326 . 1 1 30 30 VAL HG11 H 1 0.729 0.020 . 2 . . . A 30 VAL HG11 . 25910 1 327 . 1 1 30 30 VAL HG12 H 1 0.729 0.020 . 2 . . . A 30 VAL HG12 . 25910 1 328 . 1 1 30 30 VAL HG13 H 1 0.729 0.020 . 2 . . . A 30 VAL HG13 . 25910 1 329 . 1 1 30 30 VAL HG21 H 1 0.827 0.020 . 2 . . . A 30 VAL HG21 . 25910 1 330 . 1 1 30 30 VAL HG22 H 1 0.827 0.020 . 2 . . . A 30 VAL HG22 . 25910 1 331 . 1 1 30 30 VAL HG23 H 1 0.827 0.020 . 2 . . . A 30 VAL HG23 . 25910 1 332 . 1 1 30 30 VAL C C 13 179.643 0.400 . 1 . . . A 30 VAL C . 25910 1 333 . 1 1 30 30 VAL CA C 13 65.870 0.400 . 1 . . . A 30 VAL CA . 25910 1 334 . 1 1 30 30 VAL CB C 13 31.729 0.400 . 1 . . . A 30 VAL CB . 25910 1 335 . 1 1 30 30 VAL CG1 C 13 20.255 0.400 . 1 . . . A 30 VAL CG1 . 25910 1 336 . 1 1 30 30 VAL CG2 C 13 21.439 0.400 . 1 . . . A 30 VAL CG2 . 25910 1 337 . 1 1 30 30 VAL N N 15 122.501 0.400 . 1 . . . A 30 VAL N . 25910 1 338 . 1 1 31 31 PHE H H 1 8.398 0.020 . 1 . . . A 31 PHE H . 25910 1 339 . 1 1 31 31 PHE C C 13 178.161 0.400 . 1 . . . A 31 PHE C . 25910 1 340 . 1 1 31 31 PHE CA C 13 55.903 0.400 . 1 . . . A 31 PHE CA . 25910 1 341 . 1 1 31 31 PHE N N 15 122.601 0.400 . 1 . . . A 31 PHE N . 25910 1 342 . 1 1 32 32 LYS H H 1 9.078 0.020 . 1 . . . A 32 LYS H . 25910 1 343 . 1 1 32 32 LYS HA H 1 4.085 0.020 . 1 . . . A 32 LYS HA . 25910 1 344 . 1 1 32 32 LYS HB2 H 1 1.520 0.020 . 2 . . . A 32 LYS HB2 . 25910 1 345 . 1 1 32 32 LYS HB3 H 1 1.520 0.020 . 2 . . . A 32 LYS HB3 . 25910 1 346 . 1 1 32 32 LYS C C 13 179.432 0.400 . 1 . . . A 32 LYS C . 25910 1 347 . 1 1 32 32 LYS CA C 13 59.714 0.400 . 1 . . . A 32 LYS CA . 25910 1 348 . 1 1 32 32 LYS CB C 13 31.660 0.400 . 1 . . . A 32 LYS CB . 25910 1 349 . 1 1 32 32 LYS N N 15 124.739 0.400 . 1 . . . A 32 LYS N . 25910 1 350 . 1 1 33 33 GLN H H 1 7.325 0.020 . 1 . . . A 33 GLN H . 25910 1 351 . 1 1 33 33 GLN HA H 1 3.986 0.020 . 1 . . . A 33 GLN HA . 25910 1 352 . 1 1 33 33 GLN HB2 H 1 2.124 0.020 . 2 . . . A 33 GLN HB2 . 25910 1 353 . 1 1 33 33 GLN HB3 H 1 2.124 0.020 . 2 . . . A 33 GLN HB3 . 25910 1 354 . 1 1 33 33 GLN HG2 H 1 2.356 0.020 . 2 . . . A 33 GLN HG2 . 25910 1 355 . 1 1 33 33 GLN HG3 H 1 2.356 0.020 . 2 . . . A 33 GLN HG3 . 25910 1 356 . 1 1 33 33 GLN C C 13 176.867 0.400 . 1 . . . A 33 GLN C . 25910 1 357 . 1 1 33 33 GLN CA C 13 58.531 0.400 . 1 . . . A 33 GLN CA . 25910 1 358 . 1 1 33 33 GLN CB C 13 27.914 0.400 . 1 . . . A 33 GLN CB . 25910 1 359 . 1 1 33 33 GLN CG C 13 33.572 0.400 . 1 . . . A 33 GLN CG . 25910 1 360 . 1 1 33 33 GLN N N 15 121.561 0.400 . 1 . . . A 33 GLN N . 25910 1 361 . 1 1 34 34 TYR H H 1 8.165 0.020 . 1 . . . A 34 TYR H . 25910 1 362 . 1 1 34 34 TYR HA H 1 4.206 0.020 . 1 . . . A 34 TYR HA . 25910 1 363 . 1 1 34 34 TYR HB2 H 1 3.226 0.020 . 2 . . . A 34 TYR HB2 . 25910 1 364 . 1 1 34 34 TYR HB3 H 1 3.226 0.020 . 2 . . . A 34 TYR HB3 . 25910 1 365 . 1 1 34 34 TYR HD1 H 1 6.921 0.020 . 1 . . . A 34 TYR HD1 . 25910 1 366 . 1 1 34 34 TYR HD2 H 1 6.908 0.020 . 1 . . . A 34 TYR HD2 . 25910 1 367 . 1 1 34 34 TYR HE1 H 1 6.655 0.020 . 1 . . . A 34 TYR HE1 . 25910 1 368 . 1 1 34 34 TYR HE2 H 1 6.655 0.020 . 1 . . . A 34 TYR HE2 . 25910 1 369 . 1 1 34 34 TYR C C 13 178.875 0.400 . 1 . . . A 34 TYR C . 25910 1 370 . 1 1 34 34 TYR CA C 13 61.673 0.400 . 1 . . . A 34 TYR CA . 25910 1 371 . 1 1 34 34 TYR CB C 13 38.779 0.400 . 1 . . . A 34 TYR CB . 25910 1 372 . 1 1 34 34 TYR CD1 C 13 132.620 0.400 . 1 . . . A 34 TYR CD1 . 25910 1 373 . 1 1 34 34 TYR CD2 C 13 132.573 0.400 . 1 . . . A 34 TYR CD2 . 25910 1 374 . 1 1 34 34 TYR CE1 C 13 118.036 0.400 . 1 . . . A 34 TYR CE1 . 25910 1 375 . 1 1 34 34 TYR CE2 C 13 117.971 0.400 . 1 . . . A 34 TYR CE2 . 25910 1 376 . 1 1 34 34 TYR N N 15 122.729 0.400 . 1 . . . A 34 TYR N . 25910 1 377 . 1 1 35 35 ALA H H 1 9.126 0.020 . 1 . . . A 35 ALA H . 25910 1 378 . 1 1 35 35 ALA HA H 1 3.754 0.020 . 1 . . . A 35 ALA HA . 25910 1 379 . 1 1 35 35 ALA HB1 H 1 1.772 0.020 . 1 . . . A 35 ALA HB1 . 25910 1 380 . 1 1 35 35 ALA HB2 H 1 1.772 0.020 . 1 . . . A 35 ALA HB2 . 25910 1 381 . 1 1 35 35 ALA HB3 H 1 1.772 0.020 . 1 . . . A 35 ALA HB3 . 25910 1 382 . 1 1 35 35 ALA C C 13 174.251 0.400 . 1 . . . A 35 ALA C . 25910 1 383 . 1 1 35 35 ALA CA C 13 56.260 0.400 . 1 . . . A 35 ALA CA . 25910 1 384 . 1 1 35 35 ALA CB C 13 17.622 0.400 . 1 . . . A 35 ALA CB . 25910 1 385 . 1 1 35 35 ALA N N 15 124.565 0.400 . 1 . . . A 35 ALA N . 25910 1 386 . 1 1 36 36 ASN H H 1 8.156 0.020 . 1 . . . A 36 ASN H . 25910 1 387 . 1 1 36 36 ASN HA H 1 4.370 0.020 . 1 . . . A 36 ASN HA . 25910 1 388 . 1 1 36 36 ASN HB2 H 1 2.865 0.020 . 2 . . . A 36 ASN HB2 . 25910 1 389 . 1 1 36 36 ASN HB3 H 1 2.865 0.020 . 2 . . . A 36 ASN HB3 . 25910 1 390 . 1 1 36 36 ASN C C 13 179.225 0.400 . 1 . . . A 36 ASN C . 25910 1 391 . 1 1 36 36 ASN CA C 13 56.845 0.400 . 1 . . . A 36 ASN CA . 25910 1 392 . 1 1 36 36 ASN CB C 13 38.724 0.400 . 1 . . . A 36 ASN CB . 25910 1 393 . 1 1 36 36 ASN N N 15 119.406 0.400 . 1 . . . A 36 ASN N . 25910 1 394 . 1 1 37 37 ASP H H 1 8.854 0.020 . 1 . . . A 37 ASP H . 25910 1 395 . 1 1 37 37 ASP HA H 1 4.291 0.020 . 1 . . . A 37 ASP HA . 25910 1 396 . 1 1 37 37 ASP HB2 H 1 2.777 0.020 . 2 . . . A 37 ASP HB2 . 25910 1 397 . 1 1 37 37 ASP HB3 H 1 2.777 0.020 . 2 . . . A 37 ASP HB3 . 25910 1 398 . 1 1 37 37 ASP C C 13 176.917 0.400 . 1 . . . A 37 ASP C . 25910 1 399 . 1 1 37 37 ASP CA C 13 56.791 0.400 . 1 . . . A 37 ASP CA . 25910 1 400 . 1 1 37 37 ASP CB C 13 41.927 0.400 . 1 . . . A 37 ASP CB . 25910 1 401 . 1 1 37 37 ASP N N 15 123.289 0.400 . 1 . . . A 37 ASP N . 25910 1 402 . 1 1 38 38 ASN H H 1 7.302 0.020 . 1 . . . A 38 ASN H . 25910 1 403 . 1 1 38 38 ASN HA H 1 4.528 0.020 . 1 . . . A 38 ASN HA . 25910 1 404 . 1 1 38 38 ASN C C 13 173.809 0.400 . 1 . . . A 38 ASN C . 25910 1 405 . 1 1 38 38 ASN CA C 13 53.604 0.400 . 1 . . . A 38 ASN CA . 25910 1 406 . 1 1 38 38 ASN N N 15 117.154 0.400 . 1 . . . A 38 ASN N . 25910 1 407 . 1 1 39 39 GLY H H 1 7.716 0.020 . 1 . . . A 39 GLY H . 25910 1 408 . 1 1 39 39 GLY HA2 H 1 3.838 0.020 . 2 . . . A 39 GLY HA2 . 25910 1 409 . 1 1 39 39 GLY HA3 H 1 3.838 0.020 . 2 . . . A 39 GLY HA3 . 25910 1 410 . 1 1 39 39 GLY C C 13 177.482 0.400 . 1 . . . A 39 GLY C . 25910 1 411 . 1 1 39 39 GLY CA C 13 46.647 0.400 . 1 . . . A 39 GLY CA . 25910 1 412 . 1 1 39 39 GLY N N 15 109.931 0.400 . 1 . . . A 39 GLY N . 25910 1 413 . 1 1 40 40 VAL H H 1 8.027 0.020 . 1 . . . A 40 VAL H . 25910 1 414 . 1 1 40 40 VAL HA H 1 4.099 0.020 . 1 . . . A 40 VAL HA . 25910 1 415 . 1 1 40 40 VAL HB H 1 1.672 0.020 . 1 . . . A 40 VAL HB . 25910 1 416 . 1 1 40 40 VAL HG11 H 1 0.578 0.020 . 2 . . . A 40 VAL HG11 . 25910 1 417 . 1 1 40 40 VAL HG12 H 1 0.578 0.020 . 2 . . . A 40 VAL HG12 . 25910 1 418 . 1 1 40 40 VAL HG13 H 1 0.578 0.020 . 2 . . . A 40 VAL HG13 . 25910 1 419 . 1 1 40 40 VAL HG21 H 1 0.760 0.020 . 2 . . . A 40 VAL HG21 . 25910 1 420 . 1 1 40 40 VAL HG22 H 1 0.760 0.020 . 2 . . . A 40 VAL HG22 . 25910 1 421 . 1 1 40 40 VAL HG23 H 1 0.760 0.020 . 2 . . . A 40 VAL HG23 . 25910 1 422 . 1 1 40 40 VAL C C 13 173.752 0.400 . 1 . . . A 40 VAL C . 25910 1 423 . 1 1 40 40 VAL CA C 13 61.738 0.400 . 1 . . . A 40 VAL CA . 25910 1 424 . 1 1 40 40 VAL CB C 13 32.918 0.400 . 1 . . . A 40 VAL CB . 25910 1 425 . 1 1 40 40 VAL CG1 C 13 21.242 0.400 . 1 . . . A 40 VAL CG1 . 25910 1 426 . 1 1 40 40 VAL CG2 C 13 21.382 0.400 . 1 . . . A 40 VAL CG2 . 25910 1 427 . 1 1 40 40 VAL N N 15 122.793 0.400 . 1 . . . A 40 VAL N . 25910 1 428 . 1 1 41 41 ASP H H 1 8.588 0.020 . 1 . . . A 41 ASP H . 25910 1 429 . 1 1 41 41 ASP HA H 1 4.825 0.020 . 1 . . . A 41 ASP HA . 25910 1 430 . 1 1 41 41 ASP HB2 H 1 2.507 0.020 . 2 . . . A 41 ASP HB2 . 25910 1 431 . 1 1 41 41 ASP HB3 H 1 2.682 0.020 . 2 . . . A 41 ASP HB3 . 25910 1 432 . 1 1 41 41 ASP C C 13 174.270 0.400 . 1 . . . A 41 ASP C . 25910 1 433 . 1 1 41 41 ASP CA C 13 52.473 0.400 . 1 . . . A 41 ASP CA . 25910 1 434 . 1 1 41 41 ASP CB C 13 42.513 0.400 . 1 . . . A 41 ASP CB . 25910 1 435 . 1 1 41 41 ASP N N 15 129.935 0.400 . 1 . . . A 41 ASP N . 25910 1 436 . 1 1 42 42 GLY H H 1 7.672 0.020 . 1 . . . A 42 GLY H . 25910 1 437 . 1 1 42 42 GLY HA2 H 1 3.499 0.020 . 2 . . . A 42 GLY HA2 . 25910 1 438 . 1 1 42 42 GLY HA3 H 1 4.250 0.020 . 2 . . . A 42 GLY HA3 . 25910 1 439 . 1 1 42 42 GLY C C 13 171.778 0.400 . 1 . . . A 42 GLY C . 25910 1 440 . 1 1 42 42 GLY CA C 13 45.243 0.400 . 1 . . . A 42 GLY CA . 25910 1 441 . 1 1 42 42 GLY N N 15 109.126 0.400 . 1 . . . A 42 GLY N . 25910 1 442 . 1 1 43 43 GLU H H 1 8.089 0.020 . 1 . . . A 43 GLU H . 25910 1 443 . 1 1 43 43 GLU HA H 1 4.628 0.020 . 1 . . . A 43 GLU HA . 25910 1 444 . 1 1 43 43 GLU HB2 H 1 1.950 0.020 . 2 . . . A 43 GLU HB2 . 25910 1 445 . 1 1 43 43 GLU HB3 H 1 1.999 0.020 . 2 . . . A 43 GLU HB3 . 25910 1 446 . 1 1 43 43 GLU HG2 H 1 2.279 0.020 . 2 . . . A 43 GLU HG2 . 25910 1 447 . 1 1 43 43 GLU HG3 H 1 2.279 0.020 . 2 . . . A 43 GLU HG3 . 25910 1 448 . 1 1 43 43 GLU C C 13 176.874 0.400 . 1 . . . A 43 GLU C . 25910 1 449 . 1 1 43 43 GLU CA C 13 55.350 0.400 . 1 . . . A 43 GLU CA . 25910 1 450 . 1 1 43 43 GLU CB C 13 31.207 0.400 . 1 . . . A 43 GLU CB . 25910 1 451 . 1 1 43 43 GLU CG C 13 36.018 0.400 . 1 . . . A 43 GLU CG . 25910 1 452 . 1 1 43 43 GLU N N 15 122.448 0.400 . 1 . . . A 43 GLU N . 25910 1 453 . 1 1 44 44 TRP H H 1 9.284 0.020 . 1 . . . A 44 TRP H . 25910 1 454 . 1 1 44 44 TRP HA H 1 5.313 0.020 . 1 . . . A 44 TRP HA . 25910 1 455 . 1 1 44 44 TRP HB2 H 1 3.080 0.020 . 2 . . . A 44 TRP HB2 . 25910 1 456 . 1 1 44 44 TRP HB3 H 1 3.277 0.020 . 2 . . . A 44 TRP HB3 . 25910 1 457 . 1 1 44 44 TRP HD1 H 1 7.506 0.020 . 1 . . . A 44 TRP HD1 . 25910 1 458 . 1 1 44 44 TRP HE1 H 1 10.441 0.020 . 1 . . . A 44 TRP HE1 . 25910 1 459 . 1 1 44 44 TRP HE3 H 1 7.545 0.020 . 1 . . . A 44 TRP HE3 . 25910 1 460 . 1 1 44 44 TRP HZ2 H 1 7.272 0.020 . 1 . . . A 44 TRP HZ2 . 25910 1 461 . 1 1 44 44 TRP HH2 H 1 6.667 0.020 . 1 . . . A 44 TRP HH2 . 25910 1 462 . 1 1 44 44 TRP C C 13 176.867 0.400 . 1 . . . A 44 TRP C . 25910 1 463 . 1 1 44 44 TRP CA C 13 57.688 0.400 . 1 . . . A 44 TRP CA . 25910 1 464 . 1 1 44 44 TRP CB C 13 30.268 0.400 . 1 . . . A 44 TRP CB . 25910 1 465 . 1 1 44 44 TRP CD1 C 13 126.876 0.400 . 1 . . . A 44 TRP CD1 . 25910 1 466 . 1 1 44 44 TRP CE3 C 13 119.348 0.400 . 1 . . . A 44 TRP CE3 . 25910 1 467 . 1 1 44 44 TRP CZ2 C 13 114.137 0.400 . 1 . . . A 44 TRP CZ2 . 25910 1 468 . 1 1 44 44 TRP CH2 C 13 122.685 0.400 . 1 . . . A 44 TRP CH2 . 25910 1 469 . 1 1 44 44 TRP N N 15 130.232 0.400 . 1 . . . A 44 TRP N . 25910 1 470 . 1 1 44 44 TRP NE1 N 15 132.686 0.400 . 1 . . . A 44 TRP NE1 . 25910 1 471 . 1 1 45 45 THR H H 1 9.192 0.020 . 1 . . . A 45 THR H . 25910 1 472 . 1 1 45 45 THR HA H 1 4.626 0.020 . 1 . . . A 45 THR HA . 25910 1 473 . 1 1 45 45 THR HB H 1 3.813 0.020 . 1 . . . A 45 THR HB . 25910 1 474 . 1 1 45 45 THR HG21 H 1 1.117 0.020 . 1 . . . A 45 THR HG21 . 25910 1 475 . 1 1 45 45 THR HG22 H 1 1.117 0.020 . 1 . . . A 45 THR HG22 . 25910 1 476 . 1 1 45 45 THR HG23 H 1 1.117 0.020 . 1 . . . A 45 THR HG23 . 25910 1 477 . 1 1 45 45 THR C C 13 172.518 0.400 . 1 . . . A 45 THR C . 25910 1 478 . 1 1 45 45 THR CA C 13 60.392 0.400 . 1 . . . A 45 THR CA . 25910 1 479 . 1 1 45 45 THR CB C 13 72.517 0.400 . 1 . . . A 45 THR CB . 25910 1 480 . 1 1 45 45 THR CG2 C 13 21.437 0.400 . 1 . . . A 45 THR CG2 . 25910 1 481 . 1 1 45 45 THR N N 15 116.544 0.400 . 1 . . . A 45 THR N . 25910 1 482 . 1 1 46 46 TYR H H 1 8.512 0.020 . 1 . . . A 46 TYR H . 25910 1 483 . 1 1 46 46 TYR HA H 1 4.375 0.020 . 1 . . . A 46 TYR HA . 25910 1 484 . 1 1 46 46 TYR HB2 H 1 2.852 0.020 . 2 . . . A 46 TYR HB2 . 25910 1 485 . 1 1 46 46 TYR HB3 H 1 2.852 0.020 . 2 . . . A 46 TYR HB3 . 25910 1 486 . 1 1 46 46 TYR C C 13 173.077 0.400 . 1 . . . A 46 TYR C . 25910 1 487 . 1 1 46 46 TYR CA C 13 56.663 0.400 . 1 . . . A 46 TYR CA . 25910 1 488 . 1 1 46 46 TYR CB C 13 38.701 0.400 . 1 . . . A 46 TYR CB . 25910 1 489 . 1 1 46 46 TYR N N 15 122.420 0.400 . 1 . . . A 46 TYR N . 25910 1 490 . 1 1 47 47 ASP H H 1 7.613 0.020 . 1 . . . A 47 ASP H . 25910 1 491 . 1 1 47 47 ASP HA H 1 4.520 0.020 . 1 . . . A 47 ASP HA . 25910 1 492 . 1 1 47 47 ASP HB2 H 1 2.196 0.020 . 2 . . . A 47 ASP HB2 . 25910 1 493 . 1 1 47 47 ASP HB3 H 1 2.495 0.020 . 2 . . . A 47 ASP HB3 . 25910 1 494 . 1 1 47 47 ASP C C 13 174.266 0.400 . 1 . . . A 47 ASP C . 25910 1 495 . 1 1 47 47 ASP CA C 13 51.864 0.400 . 1 . . . A 47 ASP CA . 25910 1 496 . 1 1 47 47 ASP CB C 13 42.670 0.400 . 1 . . . A 47 ASP CB . 25910 1 497 . 1 1 47 47 ASP N N 15 130.329 0.400 . 1 . . . A 47 ASP N . 25910 1 498 . 1 1 48 48 ASP H H 1 8.422 0.020 . 1 . . . A 48 ASP H . 25910 1 499 . 1 1 48 48 ASP HA H 1 4.019 0.020 . 1 . . . A 48 ASP HA . 25910 1 500 . 1 1 48 48 ASP HB2 H 1 2.484 0.020 . 2 . . . A 48 ASP HB2 . 25910 1 501 . 1 1 48 48 ASP HB3 H 1 2.711 0.020 . 2 . . . A 48 ASP HB3 . 25910 1 502 . 1 1 48 48 ASP C C 13 177.981 0.400 . 1 . . . A 48 ASP C . 25910 1 503 . 1 1 48 48 ASP CA C 13 56.198 0.400 . 1 . . . A 48 ASP CA . 25910 1 504 . 1 1 48 48 ASP CB C 13 41.614 0.400 . 1 . . . A 48 ASP CB . 25910 1 505 . 1 1 48 48 ASP N N 15 126.699 0.400 . 1 . . . A 48 ASP N . 25910 1 506 . 1 1 49 49 ALA H H 1 8.202 0.020 . 1 . . . A 49 ALA H . 25910 1 507 . 1 1 49 49 ALA HA H 1 4.021 0.020 . 1 . . . A 49 ALA HA . 25910 1 508 . 1 1 49 49 ALA HB1 H 1 1.413 0.020 . 1 . . . A 49 ALA HB1 . 25910 1 509 . 1 1 49 49 ALA HB2 H 1 1.413 0.020 . 1 . . . A 49 ALA HB2 . 25910 1 510 . 1 1 49 49 ALA HB3 H 1 1.413 0.020 . 1 . . . A 49 ALA HB3 . 25910 1 511 . 1 1 49 49 ALA C C 13 179.522 0.400 . 1 . . . A 49 ALA C . 25910 1 512 . 1 1 49 49 ALA CA C 13 54.829 0.400 . 1 . . . A 49 ALA CA . 25910 1 513 . 1 1 49 49 ALA CB C 13 18.168 0.400 . 1 . . . A 49 ALA CB . 25910 1 514 . 1 1 49 49 ALA N N 15 121.819 0.400 . 1 . . . A 49 ALA N . 25910 1 515 . 1 1 50 50 THR H H 1 6.890 0.020 . 1 . . . A 50 THR H . 25910 1 516 . 1 1 50 50 THR HA H 1 4.318 0.020 . 1 . . . A 50 THR HA . 25910 1 517 . 1 1 50 50 THR HB H 1 4.324 0.020 . 1 . . . A 50 THR HB . 25910 1 518 . 1 1 50 50 THR C C 13 174.943 0.400 . 1 . . . A 50 THR C . 25910 1 519 . 1 1 50 50 THR CA C 13 60.343 0.400 . 1 . . . A 50 THR CA . 25910 1 520 . 1 1 50 50 THR CB C 13 69.532 0.400 . 1 . . . A 50 THR CB . 25910 1 521 . 1 1 50 50 THR N N 15 105.089 0.400 . 1 . . . A 50 THR N . 25910 1 522 . 1 1 51 51 LYS H H 1 7.764 0.020 . 1 . . . A 51 LYS H . 25910 1 523 . 1 1 51 51 LYS HA H 1 4.079 0.020 . 1 . . . A 51 LYS HA . 25910 1 524 . 1 1 51 51 LYS HB2 H 1 2.460 0.020 . 2 . . . A 51 LYS HB2 . 25910 1 525 . 1 1 51 51 LYS HB3 H 1 2.460 0.020 . 2 . . . A 51 LYS HB3 . 25910 1 526 . 1 1 51 51 LYS HG2 H 1 2.077 0.020 . 2 . . . A 51 LYS HG2 . 25910 1 527 . 1 1 51 51 LYS HG3 H 1 2.077 0.020 . 2 . . . A 51 LYS HG3 . 25910 1 528 . 1 1 51 51 LYS C C 13 174.733 0.400 . 1 . . . A 51 LYS C . 25910 1 529 . 1 1 51 51 LYS CA C 13 57.119 0.400 . 1 . . . A 51 LYS CA . 25910 1 530 . 1 1 51 51 LYS CB C 13 33.975 0.400 . 1 . . . A 51 LYS CB . 25910 1 531 . 1 1 51 51 LYS CG C 13 28.791 0.400 . 1 . . . A 51 LYS CG . 25910 1 532 . 1 1 51 51 LYS N N 15 125.512 0.400 . 1 . . . A 51 LYS N . 25910 1 533 . 1 1 52 52 THR H H 1 7.261 0.020 . 1 . . . A 52 THR H . 25910 1 534 . 1 1 52 52 THR HA H 1 5.437 0.020 . 1 . . . A 52 THR HA . 25910 1 535 . 1 1 52 52 THR HB H 1 3.691 0.020 . 1 . . . A 52 THR HB . 25910 1 536 . 1 1 52 52 THR HG21 H 1 0.928 0.020 . 1 . . . A 52 THR HG21 . 25910 1 537 . 1 1 52 52 THR HG22 H 1 0.928 0.020 . 1 . . . A 52 THR HG22 . 25910 1 538 . 1 1 52 52 THR HG23 H 1 0.928 0.020 . 1 . . . A 52 THR HG23 . 25910 1 539 . 1 1 52 52 THR C C 13 174.733 0.400 . 1 . . . A 52 THR C . 25910 1 540 . 1 1 52 52 THR CA C 13 62.078 0.400 . 1 . . . A 52 THR CA . 25910 1 541 . 1 1 52 52 THR CB C 13 63.076 0.400 . 1 . . . A 52 THR CB . 25910 1 542 . 1 1 52 52 THR CG2 C 13 20.691 0.400 . 1 . . . A 52 THR CG2 . 25910 1 543 . 1 1 52 52 THR N N 15 112.742 0.400 . 1 . . . A 52 THR N . 25910 1 544 . 1 1 53 53 PHE H H 1 10.363 0.020 . 1 . . . A 53 PHE H . 25910 1 545 . 1 1 53 53 PHE HA H 1 5.641 0.020 . 1 . . . A 53 PHE HA . 25910 1 546 . 1 1 53 53 PHE HB2 H 1 3.225 0.020 . 2 . . . A 53 PHE HB2 . 25910 1 547 . 1 1 53 53 PHE HB3 H 1 3.225 0.020 . 2 . . . A 53 PHE HB3 . 25910 1 548 . 1 1 53 53 PHE HD1 H 1 7.752 0.020 . 1 . . . A 53 PHE HD1 . 25910 1 549 . 1 1 53 53 PHE HD2 H 1 7.100 0.020 . 1 . . . A 53 PHE HD2 . 25910 1 550 . 1 1 53 53 PHE HE1 H 1 7.100 0.020 . 1 . . . A 53 PHE HE1 . 25910 1 551 . 1 1 53 53 PHE HE2 H 1 7.100 0.020 . 1 . . . A 53 PHE HE2 . 25910 1 552 . 1 1 53 53 PHE C C 13 174.377 0.400 . 1 . . . A 53 PHE C . 25910 1 553 . 1 1 53 53 PHE CA C 13 56.995 0.400 . 1 . . . A 53 PHE CA . 25910 1 554 . 1 1 53 53 PHE CB C 13 42.679 0.400 . 1 . . . A 53 PHE CB . 25910 1 555 . 1 1 53 53 PHE CD1 C 13 133.162 0.400 . 1 . . . A 53 PHE CD1 . 25910 1 556 . 1 1 53 53 PHE CD2 C 13 131.881 0.400 . 1 . . . A 53 PHE CD2 . 25910 1 557 . 1 1 53 53 PHE CE1 C 13 133.167 0.400 . 1 . . . A 53 PHE CE1 . 25910 1 558 . 1 1 53 53 PHE CE2 C 13 131.747 0.400 . 1 . . . A 53 PHE CE2 . 25910 1 559 . 1 1 53 53 PHE N N 15 132.937 0.400 . 1 . . . A 53 PHE N . 25910 1 560 . 1 1 54 54 THR H H 1 9.011 0.020 . 1 . . . A 54 THR H . 25910 1 561 . 1 1 54 54 THR HA H 1 5.140 0.020 . 1 . . . A 54 THR HA . 25910 1 562 . 1 1 54 54 THR HB H 1 3.555 0.020 . 1 . . . A 54 THR HB . 25910 1 563 . 1 1 54 54 THR HG21 H 1 0.740 0.020 . 1 . . . A 54 THR HG21 . 25910 1 564 . 1 1 54 54 THR HG22 H 1 0.740 0.020 . 1 . . . A 54 THR HG22 . 25910 1 565 . 1 1 54 54 THR HG23 H 1 0.740 0.020 . 1 . . . A 54 THR HG23 . 25910 1 566 . 1 1 54 54 THR C C 13 172.417 0.400 . 1 . . . A 54 THR C . 25910 1 567 . 1 1 54 54 THR CA C 13 61.408 0.400 . 1 . . . A 54 THR CA . 25910 1 568 . 1 1 54 54 THR CB C 13 65.839 0.400 . 1 . . . A 54 THR CB . 25910 1 569 . 1 1 54 54 THR CG2 C 13 20.142 0.400 . 1 . . . A 54 THR CG2 . 25910 1 570 . 1 1 54 54 THR N N 15 119.069 0.400 . 1 . . . A 54 THR N . 25910 1 571 . 1 1 55 55 VAL H H 1 8.122 0.020 . 1 . . . A 55 VAL H . 25910 1 572 . 1 1 55 55 VAL HA H 1 4.382 0.020 . 1 . . . A 55 VAL HA . 25910 1 573 . 1 1 55 55 VAL HB H 1 -0.288 0.020 . 1 . . . A 55 VAL HB . 25910 1 574 . 1 1 55 55 VAL HG11 H 1 -0.418 0.020 . 2 . . . A 55 VAL HG11 . 25910 1 575 . 1 1 55 55 VAL HG12 H 1 -0.418 0.020 . 2 . . . A 55 VAL HG12 . 25910 1 576 . 1 1 55 55 VAL HG13 H 1 -0.418 0.020 . 2 . . . A 55 VAL HG13 . 25910 1 577 . 1 1 55 55 VAL HG21 H 1 0.317 0.020 . 2 . . . A 55 VAL HG21 . 25910 1 578 . 1 1 55 55 VAL HG22 H 1 0.317 0.020 . 2 . . . A 55 VAL HG22 . 25910 1 579 . 1 1 55 55 VAL HG23 H 1 0.317 0.020 . 2 . . . A 55 VAL HG23 . 25910 1 580 . 1 1 55 55 VAL CA C 13 57.834 0.400 . 1 . . . A 55 VAL CA . 25910 1 581 . 1 1 55 55 VAL CB C 13 32.223 0.400 . 1 . . . A 55 VAL CB . 25910 1 582 . 1 1 55 55 VAL CG1 C 13 20.473 0.400 . 1 . . . A 55 VAL CG1 . 25910 1 583 . 1 1 55 55 VAL CG2 C 13 19.495 0.400 . 1 . . . A 55 VAL CG2 . 25910 1 584 . 1 1 55 55 VAL N N 15 125.268 0.400 . 1 . . . A 55 VAL N . 25910 1 585 . 1 1 56 56 THR H H 1 8.306 0.020 . 1 . . . A 56 THR H . 25910 1 586 . 1 1 56 56 THR C C 13 173.901 0.400 . 1 . . . A 56 THR C . 25910 1 587 . 1 1 56 56 THR CA C 13 61.272 0.400 . 1 . . . A 56 THR CA . 25910 1 588 . 1 1 56 56 THR N N 15 125.548 0.400 . 1 . . . A 56 THR N . 25910 1 589 . 1 1 57 57 GLU H H 1 7.740 0.020 . 1 . . . A 57 GLU H . 25910 1 590 . 1 1 57 57 GLU HA H 1 2.842 0.020 . 1 . . . A 57 GLU HA . 25910 1 591 . 1 1 57 57 GLU HB2 H 1 1.560 0.020 . 2 . . . A 57 GLU HB2 . 25910 1 592 . 1 1 57 57 GLU HB3 H 1 1.560 0.020 . 2 . . . A 57 GLU HB3 . 25910 1 593 . 1 1 57 57 GLU HG2 H 1 2.843 0.020 . 2 . . . A 57 GLU HG2 . 25910 1 594 . 1 1 57 57 GLU CA C 13 58.031 0.400 . 1 . . . A 57 GLU CA . 25910 1 595 . 1 1 57 57 GLU CB C 13 28.978 0.400 . 1 . . . A 57 GLU CB . 25910 1 596 . 1 1 57 57 GLU N N 15 135.874 0.400 . 1 . . . A 57 GLU N . 25910 1 stop_ save_