data_30088 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30088 _Entry.Title ; Solid-state MAS NMR structure of beta 1 domain of protein G (GB1) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-05-13 _Entry.Accession_date 2016-05-13 _Entry.Last_release_date 2016-08-08 _Entry.Original_release_date 2016-08-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 L. Andreas L. B. . . 30088 2 K. Jaudzems K. . . . 30088 3 J. Stanek J. . . . 30088 4 D. Lalli D. . . . 30088 5 A. Bertarello A. . . . 30088 6 T. 'Le Marchand' T. . . . 30088 7 D. 'Cala-De Paepe' D. . . . 30088 8 S. Kotelovica S. . . . 30088 9 I. Akopjana I. . . . 30088 10 B. Knott B. . . . 30088 11 S. Wegner S. . . . 30088 12 F. Engelke F. . . . 30088 13 A. Lesage A. . . . 30088 14 L. Emsley L. . . . 30088 15 K. Tars K. . . . 30088 16 T. Herrmann T. . . . 30088 17 G. Pintacuda G. . . . 30088 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Globular . 30088 'alpha beta' . 30088 'immune system' . 30088 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30088 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 224 30088 '15N chemical shifts' 65 30088 '1H chemical shifts' 360 30088 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 2 . . 2016-11-04 2016-05-13 update BMRB 'update entry citation' 30088 1 . . 2016-08-08 2016-05-13 original author 'original release' 30088 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5JXV 'BMRB Entry Tracking System' 30088 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30088 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27489348 _Citation.Full_citation . _Citation.Title ; Structure of fully protonated proteins by proton-detected magic-angle spinning NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 113 _Citation.Journal_issue 33 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 9187 _Citation.Page_last 9192 _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 Loren Andreas L. B. . . 30088 1 2 Kristaps Jaudzems K. . . . 30088 1 3 Jan Stanek J. . . . 30088 1 4 Daniela Lalli D. . . . 30088 1 5 Andrea Bertarello A. . . . 30088 1 6 Tanguy Marchand T. Le . . 30088 1 7 Diane Paepe D. CD . . 30088 1 8 Svetlana Kotelovica S. . . . 30088 1 9 Inara Akopjana I. . . . 30088 1 10 Benno Knott B. . . . 30088 1 11 Sebastian Wegner S. . . . 30088 1 12 Frank Engelke F. . . . 30088 1 13 Anne Lesage A. . . . 30088 1 14 Lyndon Emsley L. . . . 30088 1 15 Kaspars Tars K. . . . 30088 1 16 Torsten Herrmann T. . . . 30088 1 17 Guido Pintacuda G. . . . 30088 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30088 _Assembly.ID 1 _Assembly.Name 'Immunoglobulin G-binding protein G' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30088 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30088 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Immunoglobulin G-binding protein G' _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 ; MQYKLILNGKTLKGETTTEA VDAATAEKVFKQYANDNGVD GEWTYDDATKTFTVTE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation T2Q _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6228.809 _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 . 30088 1 2 2 GLN . 30088 1 3 3 TYR . 30088 1 4 4 LYS . 30088 1 5 5 LEU . 30088 1 6 6 ILE . 30088 1 7 7 LEU . 30088 1 8 8 ASN . 30088 1 9 9 GLY . 30088 1 10 10 LYS . 30088 1 11 11 THR . 30088 1 12 12 LEU . 30088 1 13 13 LYS . 30088 1 14 14 GLY . 30088 1 15 15 GLU . 30088 1 16 16 THR . 30088 1 17 17 THR . 30088 1 18 18 THR . 30088 1 19 19 GLU . 30088 1 20 20 ALA . 30088 1 21 21 VAL . 30088 1 22 22 ASP . 30088 1 23 23 ALA . 30088 1 24 24 ALA . 30088 1 25 25 THR . 30088 1 26 26 ALA . 30088 1 27 27 GLU . 30088 1 28 28 LYS . 30088 1 29 29 VAL . 30088 1 30 30 PHE . 30088 1 31 31 LYS . 30088 1 32 32 GLN . 30088 1 33 33 TYR . 30088 1 34 34 ALA . 30088 1 35 35 ASN . 30088 1 36 36 ASP . 30088 1 37 37 ASN . 30088 1 38 38 GLY . 30088 1 39 39 VAL . 30088 1 40 40 ASP . 30088 1 41 41 GLY . 30088 1 42 42 GLU . 30088 1 43 43 TRP . 30088 1 44 44 THR . 30088 1 45 45 TYR . 30088 1 46 46 ASP . 30088 1 47 47 ASP . 30088 1 48 48 ALA . 30088 1 49 49 THR . 30088 1 50 50 LYS . 30088 1 51 51 THR . 30088 1 52 52 PHE . 30088 1 53 53 THR . 30088 1 54 54 VAL . 30088 1 55 55 THR . 30088 1 56 56 GLU . 30088 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 30088 1 . GLN 2 2 30088 1 . TYR 3 3 30088 1 . LYS 4 4 30088 1 . LEU 5 5 30088 1 . ILE 6 6 30088 1 . LEU 7 7 30088 1 . ASN 8 8 30088 1 . GLY 9 9 30088 1 . LYS 10 10 30088 1 . THR 11 11 30088 1 . LEU 12 12 30088 1 . LYS 13 13 30088 1 . GLY 14 14 30088 1 . GLU 15 15 30088 1 . THR 16 16 30088 1 . THR 17 17 30088 1 . THR 18 18 30088 1 . GLU 19 19 30088 1 . ALA 20 20 30088 1 . VAL 21 21 30088 1 . ASP 22 22 30088 1 . ALA 23 23 30088 1 . ALA 24 24 30088 1 . THR 25 25 30088 1 . ALA 26 26 30088 1 . GLU 27 27 30088 1 . LYS 28 28 30088 1 . VAL 29 29 30088 1 . PHE 30 30 30088 1 . LYS 31 31 30088 1 . GLN 32 32 30088 1 . TYR 33 33 30088 1 . ALA 34 34 30088 1 . ASN 35 35 30088 1 . ASP 36 36 30088 1 . ASN 37 37 30088 1 . GLY 38 38 30088 1 . VAL 39 39 30088 1 . ASP 40 40 30088 1 . GLY 41 41 30088 1 . GLU 42 42 30088 1 . TRP 43 43 30088 1 . THR 44 44 30088 1 . TYR 45 45 30088 1 . ASP 46 46 30088 1 . ASP 47 47 30088 1 . ALA 48 48 30088 1 . THR 49 49 30088 1 . LYS 50 50 30088 1 . THR 51 51 30088 1 . PHE 52 52 30088 1 . THR 53 53 30088 1 . VAL 54 54 30088 1 . THR 55 55 30088 1 . GLU 56 56 30088 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 30088 _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 . 119602 . . 'Streptococcus dysgalactiae subsp. equisimilis' firmicutes . . Bacteria . Streptococcus 'Streptococcus dysgalactiae' . . . . . . . . . . . WH79_02070 . 30088 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 30088 _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 BL21(DE3)' . . 469008 . . . . . . . . . . . . 30088 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30088 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details ; 12.5 mM sodium phosphate, 45 % methyl-2,4-pentane diol, 22.5 % isopropyl alcohol, 800 mg/mL [U-99% 13C; U-99% 15N] B1 domain of Immunoglobulin G-Binding protein G, H20/MPD/IPA ; _Sample.Aggregate_sample_number . _Sample.Solvent_system H20/MPD/IPA _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 'B1 domain of Immunoglobulin G-Binding protein G' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 800 . . mg/mL 300 . . . 30088 1 2 'isopropyl alcohol' 'natural abundance' . . . . . . 22.5 . . % 5 . . . 30088 1 3 'methyl-2,4-pentane diol' 'natural abundance' . . . . . . 45 . . % 5 . . . 30088 1 4 'sodium phosphate' 'natural abundance' . . . . . . 12.5 . . mM 5 . . . 30088 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 30088 _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' 12.5 5 mM 30088 1 pH 5.6 0.1 pH 30088 1 temperature 283 5 K 30088 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30088 _Software.ID 1 _Software.Name CANDID _Software.Version 2.6.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 30088 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30088 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30088 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30088 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30088 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30088 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30088 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30088 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30088 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30088 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30088 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30088 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30088 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30088 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30088 _Software.ID 6 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30088 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30088 6 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 30088 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'MAS 111 kHz' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 1000 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 30088 _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 NMR_spectrometer_1 Bruker AvanceIII . 1000 . . . 30088 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 30088 _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 (H)NCAH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30088 1 2 (H)CANH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30088 1 3 (H)(CO)CA(CO)NH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30088 1 4 (H)(CA)CB(CA)NH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30088 1 5 (H)N(CA)(CO)NH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30088 1 6 (H)N(CO)(CA)NH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30088 1 7 (H)CCH-TOCSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30088 1 8 (H)NHH-RFDR no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30088 1 9 (H)CHH-RFDR no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30088 1 10 H(H)CH-RFDR-aromatic13C no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30088 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 30088 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; 15N, 13C, amide and alpha 1H chemical shifts referenced consistently with ones reported by Zhou et al JACS 129, pp 11791-11801 (2007) and Franks et al JACS 127, pp 12291-12305 (2005) ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0.000 external indirect 0.25144953 . . . . . 30088 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 30088 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0.000 external indirect 0.10132912 . . . . . 30088 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 30088 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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 ; internal consistency of 15N and 13C shifts within collected spectra 1H linewidth estimation ; _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 (H)NCAH . . . 30088 1 2 (H)CANH . . . 30088 1 3 (H)(CO)CA(CO)NH . . . 30088 1 4 (H)(CA)CB(CA)NH . . . 30088 1 5 (H)N(CA)(CO)NH . . . 30088 1 6 (H)N(CO)(CA)NH . . . 30088 1 7 (H)CCH-TOCSY . . . 30088 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 2 $software_2 . . 30088 1 4 $software_4 . . 30088 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 4.125 0.05 . 1 . . . A 1 MET HA . 30088 1 2 . 1 1 1 1 MET HB2 H 1 2.160 0.05 . 1 . . . A 1 MET HB2 . 30088 1 3 . 1 1 1 1 MET HB3 H 1 2.160 0.05 . 1 . . . A 1 MET HB3 . 30088 1 4 . 1 1 1 1 MET HG2 H 1 2.216 0.05 . 1 . . . A 1 MET HG2 . 30088 1 5 . 1 1 1 1 MET HG3 H 1 2.216 0.05 . 1 . . . A 1 MET HG3 . 30088 1 6 . 1 1 1 1 MET HE1 H 1 1.983 0.05 . 1 . . . A 1 MET HE1 . 30088 1 7 . 1 1 1 1 MET HE2 H 1 1.983 0.05 . 1 . . . A 1 MET HE2 . 30088 1 8 . 1 1 1 1 MET HE3 H 1 1.983 0.05 . 1 . . . A 1 MET HE3 . 30088 1 9 . 1 1 1 1 MET C C 13 171.217 0.1 . 1 . . . A 1 MET C . 30088 1 10 . 1 1 1 1 MET CA C 13 54.309 0.1 . 1 . . . A 1 MET CA . 30088 1 11 . 1 1 1 1 MET CB C 13 32.155 0.1 . 1 . . . A 1 MET CB . 30088 1 12 . 1 1 1 1 MET CG C 13 29.965 0.1 . 1 . . . A 1 MET CG . 30088 1 13 . 1 1 1 1 MET CE C 13 15.717 0.1 . 1 . . . A 1 MET CE . 30088 1 14 . 1 1 1 1 MET N N 15 106.349 0.4 . 1 . . . A 1 MET N . 30088 1 15 . 1 1 2 2 GLN H H 1 8.569 0.05 . 1 . . . A 2 GLN H . 30088 1 16 . 1 1 2 2 GLN HA H 1 5.036 0.05 . 1 . . . A 2 GLN HA . 30088 1 17 . 1 1 2 2 GLN HB2 H 1 2.132 0.05 . 2 . . . A 2 GLN HB2 . 30088 1 18 . 1 1 2 2 GLN HB3 H 1 1.934 0.05 . 2 . . . A 2 GLN HB3 . 30088 1 19 . 1 1 2 2 GLN HG2 H 1 2.494 0.05 . 2 . . . A 2 GLN HG2 . 30088 1 20 . 1 1 2 2 GLN HG3 H 1 2.178 0.05 . 2 . . . A 2 GLN HG3 . 30088 1 21 . 1 1 2 2 GLN HE21 H 1 8.104 0.05 . 1 . . . A 2 GLN HE21 . 30088 1 22 . 1 1 2 2 GLN HE22 H 1 7.252 0.05 . 1 . . . A 2 GLN HE22 . 30088 1 23 . 1 1 2 2 GLN C C 13 174.852 0.1 . 1 . . . A 2 GLN C . 30088 1 24 . 1 1 2 2 GLN CA C 13 55.908 0.1 . 1 . . . A 2 GLN CA . 30088 1 25 . 1 1 2 2 GLN CB C 13 30.223 0.1 . 1 . . . A 2 GLN CB . 30088 1 26 . 1 1 2 2 GLN CG C 13 35.298 0.1 . 1 . . . A 2 GLN CG . 30088 1 27 . 1 1 2 2 GLN N N 15 125.843 0.4 . 1 . . . A 2 GLN N . 30088 1 28 . 1 1 2 2 GLN NE2 N 15 114.126 0.4 . 1 . . . A 2 GLN NE2 . 30088 1 29 . 1 1 3 3 TYR H H 1 9.183 0.05 . 1 . . . A 3 TYR H . 30088 1 30 . 1 1 3 3 TYR HA H 1 5.454 0.05 . 1 . . . A 3 TYR HA . 30088 1 31 . 1 1 3 3 TYR HB2 H 1 3.451 0.05 . 2 . . . A 3 TYR HB2 . 30088 1 32 . 1 1 3 3 TYR HB3 H 1 2.839 0.05 . 2 . . . A 3 TYR HB3 . 30088 1 33 . 1 1 3 3 TYR C C 13 174.693 0.1 . 1 . . . A 3 TYR C . 30088 1 34 . 1 1 3 3 TYR CA C 13 57.087 0.1 . 1 . . . A 3 TYR CA . 30088 1 35 . 1 1 3 3 TYR CB C 13 43.392 0.1 . 1 . . . A 3 TYR CB . 30088 1 36 . 1 1 3 3 TYR N N 15 123.966 0.4 . 1 . . . A 3 TYR N . 30088 1 37 . 1 1 4 4 LYS H H 1 9.334 0.05 . 1 . . . A 4 LYS H . 30088 1 38 . 1 1 4 4 LYS HA H 1 5.412 0.05 . 1 . . . A 4 LYS HA . 30088 1 39 . 1 1 4 4 LYS HB2 H 1 2.156 0.05 . 2 . . . A 4 LYS HB2 . 30088 1 40 . 1 1 4 4 LYS HB3 H 1 1.997 0.05 . 2 . . . A 4 LYS HB3 . 30088 1 41 . 1 1 4 4 LYS HG2 H 1 1.542 0.05 . 1 . . . A 4 LYS HG2 . 30088 1 42 . 1 1 4 4 LYS HG3 H 1 1.542 0.05 . 1 . . . A 4 LYS HG3 . 30088 1 43 . 1 1 4 4 LYS HD2 H 1 1.844 0.05 . 2 . . . A 4 LYS HD2 . 30088 1 44 . 1 1 4 4 LYS HD3 H 1 1.744 0.05 . 2 . . . A 4 LYS HD3 . 30088 1 45 . 1 1 4 4 LYS HE2 H 1 2.995 0.05 . 2 . . . A 4 LYS HE2 . 30088 1 46 . 1 1 4 4 LYS HE3 H 1 2.870 0.05 . 2 . . . A 4 LYS HE3 . 30088 1 47 . 1 1 4 4 LYS C C 13 173.065 0.1 . 1 . . . A 4 LYS C . 30088 1 48 . 1 1 4 4 LYS CA C 13 54.912 0.1 . 1 . . . A 4 LYS CA . 30088 1 49 . 1 1 4 4 LYS CB C 13 36.162 0.1 . 1 . . . A 4 LYS CB . 30088 1 50 . 1 1 4 4 LYS CG C 13 25.556 0.1 . 1 . . . A 4 LYS CG . 30088 1 51 . 1 1 4 4 LYS CD C 13 28.858 0.1 . 1 . . . A 4 LYS CD . 30088 1 52 . 1 1 4 4 LYS CE C 13 42.008 0.1 . 1 . . . A 4 LYS CE . 30088 1 53 . 1 1 4 4 LYS N N 15 123.295 0.4 . 1 . . . A 4 LYS N . 30088 1 54 . 1 1 4 4 LYS NZ N 15 33.484 0.4 . 1 . . . A 4 LYS NZ . 30088 1 55 . 1 1 5 5 LEU H H 1 9.297 0.05 . 1 . . . A 5 LEU H . 30088 1 56 . 1 1 5 5 LEU HA H 1 5.012 0.05 . 1 . . . A 5 LEU HA . 30088 1 57 . 1 1 5 5 LEU HB2 H 1 1.219 0.05 . 2 . . . A 5 LEU HB2 . 30088 1 58 . 1 1 5 5 LEU HB3 H 1 -0.944 0.05 . 2 . . . A 5 LEU HB3 . 30088 1 59 . 1 1 5 5 LEU HG H 1 1.056 0.05 . 1 . . . A 5 LEU HG . 30088 1 60 . 1 1 5 5 LEU HD11 H 1 0.712 0.05 . 2 . . . A 5 LEU HD11 . 30088 1 61 . 1 1 5 5 LEU HD12 H 1 0.712 0.05 . 2 . . . A 5 LEU HD12 . 30088 1 62 . 1 1 5 5 LEU HD13 H 1 0.712 0.05 . 2 . . . A 5 LEU HD13 . 30088 1 63 . 1 1 5 5 LEU HD21 H 1 0.700 0.05 . 2 . . . A 5 LEU HD21 . 30088 1 64 . 1 1 5 5 LEU HD22 H 1 0.700 0.05 . 2 . . . A 5 LEU HD22 . 30088 1 65 . 1 1 5 5 LEU HD23 H 1 0.700 0.05 . 2 . . . A 5 LEU HD23 . 30088 1 66 . 1 1 5 5 LEU C C 13 174.697 0.1 . 1 . . . A 5 LEU C . 30088 1 67 . 1 1 5 5 LEU CA C 13 52.984 0.1 . 1 . . . A 5 LEU CA . 30088 1 68 . 1 1 5 5 LEU CB C 13 42.400 0.1 . 1 . . . A 5 LEU CB . 30088 1 69 . 1 1 5 5 LEU CG C 13 27.235 0.1 . 1 . . . A 5 LEU CG . 30088 1 70 . 1 1 5 5 LEU CD1 C 13 25.734 0.1 . 2 . . . A 5 LEU CD1 . 30088 1 71 . 1 1 5 5 LEU CD2 C 13 25.057 0.1 . 2 . . . A 5 LEU CD2 . 30088 1 72 . 1 1 5 5 LEU N N 15 127.500 0.4 . 1 . . . A 5 LEU N . 30088 1 73 . 1 1 6 6 ILE H H 1 9.084 0.05 . 1 . . . A 6 ILE H . 30088 1 74 . 1 1 6 6 ILE HA H 1 4.733 0.05 . 1 . . . A 6 ILE HA . 30088 1 75 . 1 1 6 6 ILE HB H 1 2.053 0.05 . 1 . . . A 6 ILE HB . 30088 1 76 . 1 1 6 6 ILE HG12 H 1 1.679 0.05 . 2 . . . A 6 ILE HG12 . 30088 1 77 . 1 1 6 6 ILE HG13 H 1 1.425 0.05 . 2 . . . A 6 ILE HG13 . 30088 1 78 . 1 1 6 6 ILE HG21 H 1 1.025 0.05 . 1 . . . A 6 ILE HG21 . 30088 1 79 . 1 1 6 6 ILE HG22 H 1 1.025 0.05 . 1 . . . A 6 ILE HG22 . 30088 1 80 . 1 1 6 6 ILE HG23 H 1 1.025 0.05 . 1 . . . A 6 ILE HG23 . 30088 1 81 . 1 1 6 6 ILE HD11 H 1 0.989 0.05 . 1 . . . A 6 ILE HD11 . 30088 1 82 . 1 1 6 6 ILE HD12 H 1 0.989 0.05 . 1 . . . A 6 ILE HD12 . 30088 1 83 . 1 1 6 6 ILE HD13 H 1 0.989 0.05 . 1 . . . A 6 ILE HD13 . 30088 1 84 . 1 1 6 6 ILE C C 13 175.037 0.1 . 1 . . . A 6 ILE C . 30088 1 85 . 1 1 6 6 ILE CA C 13 59.993 0.1 . 1 . . . A 6 ILE CA . 30088 1 86 . 1 1 6 6 ILE CB C 13 37.745 0.1 . 1 . . . A 6 ILE CB . 30088 1 87 . 1 1 6 6 ILE CG1 C 13 27.323 0.1 . 1 . . . A 6 ILE CG1 . 30088 1 88 . 1 1 6 6 ILE CG2 C 13 17.576 0.1 . 1 . . . A 6 ILE CG2 . 30088 1 89 . 1 1 6 6 ILE CD1 C 13 12.560 0.1 . 1 . . . A 6 ILE CD1 . 30088 1 90 . 1 1 6 6 ILE N N 15 126.454 0.4 . 1 . . . A 6 ILE N . 30088 1 91 . 1 1 7 7 LEU H H 1 9.365 0.05 . 1 . . . A 7 LEU H . 30088 1 92 . 1 1 7 7 LEU HA H 1 4.493 0.05 . 1 . . . A 7 LEU HA . 30088 1 93 . 1 1 7 7 LEU HB2 H 1 1.831 0.05 . 2 . . . A 7 LEU HB2 . 30088 1 94 . 1 1 7 7 LEU HB3 H 1 1.405 0.05 . 2 . . . A 7 LEU HB3 . 30088 1 95 . 1 1 7 7 LEU HG H 1 1.440 0.05 . 1 . . . A 7 LEU HG . 30088 1 96 . 1 1 7 7 LEU HD11 H 1 0.855 0.05 . 2 . . . A 7 LEU HD11 . 30088 1 97 . 1 1 7 7 LEU HD12 H 1 0.855 0.05 . 2 . . . A 7 LEU HD12 . 30088 1 98 . 1 1 7 7 LEU HD13 H 1 0.855 0.05 . 2 . . . A 7 LEU HD13 . 30088 1 99 . 1 1 7 7 LEU HD21 H 1 0.876 0.05 . 2 . . . A 7 LEU HD21 . 30088 1 100 . 1 1 7 7 LEU HD22 H 1 0.876 0.05 . 2 . . . A 7 LEU HD22 . 30088 1 101 . 1 1 7 7 LEU HD23 H 1 0.876 0.05 . 2 . . . A 7 LEU HD23 . 30088 1 102 . 1 1 7 7 LEU C C 13 174.894 0.1 . 1 . . . A 7 LEU C . 30088 1 103 . 1 1 7 7 LEU CA C 13 54.761 0.1 . 1 . . . A 7 LEU CA . 30088 1 104 . 1 1 7 7 LEU CB C 13 42.917 0.1 . 1 . . . A 7 LEU CB . 30088 1 105 . 1 1 7 7 LEU CG C 13 26.971 0.1 . 1 . . . A 7 LEU CG . 30088 1 106 . 1 1 7 7 LEU CD1 C 13 26.063 0.1 . 2 . . . A 7 LEU CD1 . 30088 1 107 . 1 1 7 7 LEU CD2 C 13 24.964 0.1 . 2 . . . A 7 LEU CD2 . 30088 1 108 . 1 1 7 7 LEU N N 15 127.325 0.4 . 1 . . . A 7 LEU N . 30088 1 109 . 1 1 8 8 ASN H H 1 9.133 0.05 . 1 . . . A 8 ASN H . 30088 1 110 . 1 1 8 8 ASN HA H 1 5.531 0.05 . 1 . . . A 8 ASN HA . 30088 1 111 . 1 1 8 8 ASN HB2 H 1 3.387 0.05 . 2 . . . A 8 ASN HB2 . 30088 1 112 . 1 1 8 8 ASN HB3 H 1 2.478 0.05 . 2 . . . A 8 ASN HB3 . 30088 1 113 . 1 1 8 8 ASN HD21 H 1 7.829 0.05 . 1 . . . A 8 ASN HD21 . 30088 1 114 . 1 1 8 8 ASN HD22 H 1 7.049 0.05 . 1 . . . A 8 ASN HD22 . 30088 1 115 . 1 1 8 8 ASN C C 13 176.335 0.1 . 1 . . . A 8 ASN C . 30088 1 116 . 1 1 8 8 ASN CA C 13 50.695 0.1 . 1 . . . A 8 ASN CA . 30088 1 117 . 1 1 8 8 ASN CB C 13 38.278 0.1 . 1 . . . A 8 ASN CB . 30088 1 118 . 1 1 8 8 ASN N N 15 125.205 0.4 . 1 . . . A 8 ASN N . 30088 1 119 . 1 1 8 8 ASN ND2 N 15 110.882 0.4 . 1 . . . A 8 ASN ND2 . 30088 1 120 . 1 1 9 9 GLY H H 1 8.359 0.05 . 1 . . . A 9 GLY H . 30088 1 121 . 1 1 9 9 GLY HA2 H 1 4.166 0.05 . 2 . . . A 9 GLY HA2 . 30088 1 122 . 1 1 9 9 GLY HA3 H 1 4.477 0.05 . 2 . . . A 9 GLY HA3 . 30088 1 123 . 1 1 9 9 GLY C C 13 172.931 0.1 . 1 . . . A 9 GLY C . 30088 1 124 . 1 1 9 9 GLY CA C 13 44.670 0.1 . 1 . . . A 9 GLY CA . 30088 1 125 . 1 1 9 9 GLY N N 15 110.043 0.4 . 1 . . . A 9 GLY N . 30088 1 126 . 1 1 10 10 LYS H H 1 10.086 0.05 . 1 . . . A 10 LYS H . 30088 1 127 . 1 1 10 10 LYS HA H 1 4.210 0.05 . 1 . . . A 10 LYS HA . 30088 1 128 . 1 1 10 10 LYS HB2 H 1 2.021 0.05 . 1 . . . A 10 LYS HB2 . 30088 1 129 . 1 1 10 10 LYS HB3 H 1 2.021 0.05 . 1 . . . A 10 LYS HB3 . 30088 1 130 . 1 1 10 10 LYS HG2 H 1 1.638 0.05 . 1 . . . A 10 LYS HG2 . 30088 1 131 . 1 1 10 10 LYS HG3 H 1 1.638 0.05 . 1 . . . A 10 LYS HG3 . 30088 1 132 . 1 1 10 10 LYS HD2 H 1 1.864 0.05 . 1 . . . A 10 LYS HD2 . 30088 1 133 . 1 1 10 10 LYS HD3 H 1 1.864 0.05 . 1 . . . A 10 LYS HD3 . 30088 1 134 . 1 1 10 10 LYS HE2 H 1 3.147 0.05 . 2 . . . A 10 LYS HE2 . 30088 1 135 . 1 1 10 10 LYS HE3 H 1 2.974 0.05 . 2 . . . A 10 LYS HE3 . 30088 1 136 . 1 1 10 10 LYS C C 13 178.981 0.1 . 1 . . . A 10 LYS C . 30088 1 137 . 1 1 10 10 LYS CA C 13 59.323 0.1 . 1 . . . A 10 LYS CA . 30088 1 138 . 1 1 10 10 LYS CB C 13 32.687 0.1 . 1 . . . A 10 LYS CB . 30088 1 139 . 1 1 10 10 LYS CG C 13 25.613 0.1 . 1 . . . A 10 LYS CG . 30088 1 140 . 1 1 10 10 LYS CD C 13 29.102 0.1 . 1 . . . A 10 LYS CD . 30088 1 141 . 1 1 10 10 LYS CE C 13 42.084 0.1 . 1 . . . A 10 LYS CE . 30088 1 142 . 1 1 10 10 LYS N N 15 121.363 0.4 . 1 . . . A 10 LYS N . 30088 1 143 . 1 1 11 11 THR H H 1 9.124 0.05 . 1 . . . A 11 THR H . 30088 1 144 . 1 1 11 11 THR HA H 1 4.611 0.05 . 1 . . . A 11 THR HA . 30088 1 145 . 1 1 11 11 THR HB H 1 4.321 0.05 . 1 . . . A 11 THR HB . 30088 1 146 . 1 1 11 11 THR HG21 H 1 1.282 0.05 . 1 . . . A 11 THR HG21 . 30088 1 147 . 1 1 11 11 THR HG22 H 1 1.282 0.05 . 1 . . . A 11 THR HG22 . 30088 1 148 . 1 1 11 11 THR HG23 H 1 1.282 0.05 . 1 . . . A 11 THR HG23 . 30088 1 149 . 1 1 11 11 THR C C 13 173.305 0.1 . 1 . . . A 11 THR C . 30088 1 150 . 1 1 11 11 THR CA C 13 62.042 0.1 . 1 . . . A 11 THR CA . 30088 1 151 . 1 1 11 11 THR CB C 13 69.293 0.1 . 1 . . . A 11 THR CB . 30088 1 152 . 1 1 11 11 THR CG2 C 13 22.418 0.1 . 1 . . . A 11 THR CG2 . 30088 1 153 . 1 1 11 11 THR N N 15 106.517 0.4 . 1 . . . A 11 THR N . 30088 1 154 . 1 1 12 12 LEU H H 1 7.567 0.05 . 1 . . . A 12 LEU H . 30088 1 155 . 1 1 12 12 LEU HA H 1 5.451 0.05 . 1 . . . A 12 LEU HA . 30088 1 156 . 1 1 12 12 LEU HB2 H 1 1.838 0.05 . 2 . . . A 12 LEU HB2 . 30088 1 157 . 1 1 12 12 LEU HB3 H 1 1.403 0.05 . 2 . . . A 12 LEU HB3 . 30088 1 158 . 1 1 12 12 LEU HG H 1 1.443 0.05 . 1 . . . A 12 LEU HG . 30088 1 159 . 1 1 12 12 LEU HD11 H 1 0.834 0.05 . 2 . . . A 12 LEU HD11 . 30088 1 160 . 1 1 12 12 LEU HD12 H 1 0.834 0.05 . 2 . . . A 12 LEU HD12 . 30088 1 161 . 1 1 12 12 LEU HD13 H 1 0.834 0.05 . 2 . . . A 12 LEU HD13 . 30088 1 162 . 1 1 12 12 LEU HD21 H 1 0.966 0.05 . 2 . . . A 12 LEU HD21 . 30088 1 163 . 1 1 12 12 LEU HD22 H 1 0.966 0.05 . 2 . . . A 12 LEU HD22 . 30088 1 164 . 1 1 12 12 LEU HD23 H 1 0.966 0.05 . 2 . . . A 12 LEU HD23 . 30088 1 165 . 1 1 12 12 LEU C C 13 173.626 0.1 . 1 . . . A 12 LEU C . 30088 1 166 . 1 1 12 12 LEU CA C 13 54.534 0.1 . 1 . . . A 12 LEU CA . 30088 1 167 . 1 1 12 12 LEU CB C 13 42.844 0.1 . 1 . . . A 12 LEU CB . 30088 1 168 . 1 1 12 12 LEU CG C 13 27.834 0.1 . 1 . . . A 12 LEU CG . 30088 1 169 . 1 1 12 12 LEU CD1 C 13 25.965 0.1 . 2 . . . A 12 LEU CD1 . 30088 1 170 . 1 1 12 12 LEU CD2 C 13 22.912 0.1 . 2 . . . A 12 LEU CD2 . 30088 1 171 . 1 1 12 12 LEU N N 15 128.400 0.4 . 1 . . . A 12 LEU N . 30088 1 172 . 1 1 13 13 LYS H H 1 8.977 0.05 . 1 . . . A 13 LYS H . 30088 1 173 . 1 1 13 13 LYS HA H 1 5.216 0.05 . 1 . . . A 13 LYS HA . 30088 1 174 . 1 1 13 13 LYS HB2 H 1 2.220 0.05 . 2 . . . A 13 LYS HB2 . 30088 1 175 . 1 1 13 13 LYS HB3 H 1 1.815 0.05 . 2 . . . A 13 LYS HB3 . 30088 1 176 . 1 1 13 13 LYS HG2 H 1 1.540 0.05 . 2 . . . A 13 LYS HG2 . 30088 1 177 . 1 1 13 13 LYS HG3 H 1 1.768 0.05 . 2 . . . A 13 LYS HG3 . 30088 1 178 . 1 1 13 13 LYS HD2 H 1 1.804 0.05 . 2 . . . A 13 LYS HD2 . 30088 1 179 . 1 1 13 13 LYS HD3 H 1 1.970 0.05 . 2 . . . A 13 LYS HD3 . 30088 1 180 . 1 1 13 13 LYS HE2 H 1 3.287 0.05 . 2 . . . A 13 LYS HE2 . 30088 1 181 . 1 1 13 13 LYS HE3 H 1 3.097 0.05 . 2 . . . A 13 LYS HE3 . 30088 1 182 . 1 1 13 13 LYS C C 13 175.551 0.1 . 1 . . . A 13 LYS C . 30088 1 183 . 1 1 13 13 LYS CA C 13 53.422 0.1 . 1 . . . A 13 LYS CA . 30088 1 184 . 1 1 13 13 LYS CB C 13 39.007 0.1 . 1 . . . A 13 LYS CB . 30088 1 185 . 1 1 13 13 LYS CG C 13 26.151 0.1 . 1 . . . A 13 LYS CG . 30088 1 186 . 1 1 13 13 LYS CD C 13 29.753 0.1 . 1 . . . A 13 LYS CD . 30088 1 187 . 1 1 13 13 LYS CE C 13 42.968 0.1 . 1 . . . A 13 LYS CE . 30088 1 188 . 1 1 13 13 LYS N N 15 123.763 0.4 . 1 . . . A 13 LYS N . 30088 1 189 . 1 1 14 14 GLY H H 1 8.667 0.05 . 1 . . . A 14 GLY H . 30088 1 190 . 1 1 14 14 GLY HA2 H 1 3.822 0.05 . 2 . . . A 14 GLY HA2 . 30088 1 191 . 1 1 14 14 GLY HA3 H 1 5.484 0.05 . 2 . . . A 14 GLY HA3 . 30088 1 192 . 1 1 14 14 GLY C C 13 171.163 0.1 . 1 . . . A 14 GLY C . 30088 1 193 . 1 1 14 14 GLY CA C 13 44.873 0.1 . 1 . . . A 14 GLY CA . 30088 1 194 . 1 1 14 14 GLY N N 15 105.880 0.4 . 1 . . . A 14 GLY N . 30088 1 195 . 1 1 15 15 GLU H H 1 9.011 0.05 . 1 . . . A 15 GLU H . 30088 1 196 . 1 1 15 15 GLU HA H 1 5.832 0.05 . 1 . . . A 15 GLU HA . 30088 1 197 . 1 1 15 15 GLU HB2 H 1 2.142 0.05 . 1 . . . A 15 GLU HB2 . 30088 1 198 . 1 1 15 15 GLU HB3 H 1 2.142 0.05 . 1 . . . A 15 GLU HB3 . 30088 1 199 . 1 1 15 15 GLU HG2 H 1 2.486 0.05 . 1 . . . A 15 GLU HG2 . 30088 1 200 . 1 1 15 15 GLU HG3 H 1 2.486 0.05 . 1 . . . A 15 GLU HG3 . 30088 1 201 . 1 1 15 15 GLU C C 13 174.058 0.1 . 1 . . . A 15 GLU C . 30088 1 202 . 1 1 15 15 GLU CA C 13 53.943 0.1 . 1 . . . A 15 GLU CA . 30088 1 203 . 1 1 15 15 GLU CB C 13 34.166 0.1 . 1 . . . A 15 GLU CB . 30088 1 204 . 1 1 15 15 GLU CG C 13 35.486 0.1 . 1 . . . A 15 GLU CG . 30088 1 205 . 1 1 15 15 GLU N N 15 121.404 0.4 . 1 . . . A 15 GLU N . 30088 1 206 . 1 1 16 16 THR H H 1 8.995 0.05 . 1 . . . A 16 THR H . 30088 1 207 . 1 1 16 16 THR HA H 1 4.779 0.05 . 1 . . . A 16 THR HA . 30088 1 208 . 1 1 16 16 THR HB H 1 3.955 0.05 . 1 . . . A 16 THR HB . 30088 1 209 . 1 1 16 16 THR HG21 H 1 0.970 0.05 . 1 . . . A 16 THR HG21 . 30088 1 210 . 1 1 16 16 THR HG22 H 1 0.970 0.05 . 1 . . . A 16 THR HG22 . 30088 1 211 . 1 1 16 16 THR HG23 H 1 0.970 0.05 . 1 . . . A 16 THR HG23 . 30088 1 212 . 1 1 16 16 THR C C 13 171.666 0.1 . 1 . . . A 16 THR C . 30088 1 213 . 1 1 16 16 THR CA C 13 60.185 0.1 . 1 . . . A 16 THR CA . 30088 1 214 . 1 1 16 16 THR CB C 13 70.438 0.1 . 1 . . . A 16 THR CB . 30088 1 215 . 1 1 16 16 THR CG2 C 13 19.963 0.1 . 1 . . . A 16 THR CG2 . 30088 1 216 . 1 1 16 16 THR N N 15 115.207 0.4 . 1 . . . A 16 THR N . 30088 1 217 . 1 1 17 17 THR H H 1 8.476 0.05 . 1 . . . A 17 THR H . 30088 1 218 . 1 1 17 17 THR HA H 1 5.924 0.05 . 1 . . . A 17 THR HA . 30088 1 219 . 1 1 17 17 THR HB H 1 4.278 0.05 . 1 . . . A 17 THR HB . 30088 1 220 . 1 1 17 17 THR HG21 H 1 1.299 0.05 . 1 . . . A 17 THR HG21 . 30088 1 221 . 1 1 17 17 THR HG22 H 1 1.299 0.05 . 1 . . . A 17 THR HG22 . 30088 1 222 . 1 1 17 17 THR HG23 H 1 1.299 0.05 . 1 . . . A 17 THR HG23 . 30088 1 223 . 1 1 17 17 THR C C 13 173.996 0.1 . 1 . . . A 17 THR C . 30088 1 224 . 1 1 17 17 THR CA C 13 60.299 0.1 . 1 . . . A 17 THR CA . 30088 1 225 . 1 1 17 17 THR CB C 13 72.547 0.1 . 1 . . . A 17 THR CB . 30088 1 226 . 1 1 17 17 THR CG2 C 13 21.634 0.1 . 1 . . . A 17 THR CG2 . 30088 1 227 . 1 1 17 17 THR N N 15 116.739 0.4 . 1 . . . A 17 THR N . 30088 1 228 . 1 1 18 18 THR H H 1 9.304 0.05 . 1 . . . A 18 THR H . 30088 1 229 . 1 1 18 18 THR HA H 1 4.836 0.05 . 1 . . . A 18 THR HA . 30088 1 230 . 1 1 18 18 THR HB H 1 3.876 0.05 . 1 . . . A 18 THR HB . 30088 1 231 . 1 1 18 18 THR HG21 H 1 0.607 0.05 . 1 . . . A 18 THR HG21 . 30088 1 232 . 1 1 18 18 THR HG22 H 1 0.607 0.05 . 1 . . . A 18 THR HG22 . 30088 1 233 . 1 1 18 18 THR HG23 H 1 0.607 0.05 . 1 . . . A 18 THR HG23 . 30088 1 234 . 1 1 18 18 THR C C 13 170.874 0.1 . 1 . . . A 18 THR C . 30088 1 235 . 1 1 18 18 THR CA C 13 61.444 0.1 . 1 . . . A 18 THR CA . 30088 1 236 . 1 1 18 18 THR CB C 13 70.998 0.1 . 1 . . . A 18 THR CB . 30088 1 237 . 1 1 18 18 THR CG2 C 13 18.727 0.1 . 1 . . . A 18 THR CG2 . 30088 1 238 . 1 1 18 18 THR N N 15 116.544 0.4 . 1 . . . A 18 THR N . 30088 1 239 . 1 1 19 19 GLU H H 1 7.956 0.05 . 1 . . . A 19 GLU H . 30088 1 240 . 1 1 19 19 GLU HA H 1 5.257 0.05 . 1 . . . A 19 GLU HA . 30088 1 241 . 1 1 19 19 GLU C C 13 175.589 0.1 . 1 . . . A 19 GLU C . 30088 1 242 . 1 1 19 19 GLU CA C 13 54.271 0.1 . 1 . . . A 19 GLU CA . 30088 1 243 . 1 1 19 19 GLU N N 15 126.049 0.4 . 1 . . . A 19 GLU N . 30088 1 244 . 1 1 20 20 ALA H H 1 9.575 0.05 . 1 . . . A 20 ALA H . 30088 1 245 . 1 1 20 20 ALA HA H 1 5.059 0.05 . 1 . . . A 20 ALA HA . 30088 1 246 . 1 1 20 20 ALA HB1 H 1 1.459 0.05 . 1 . . . A 20 ALA HB1 . 30088 1 247 . 1 1 20 20 ALA HB2 H 1 1.459 0.05 . 1 . . . A 20 ALA HB2 . 30088 1 248 . 1 1 20 20 ALA HB3 H 1 1.459 0.05 . 1 . . . A 20 ALA HB3 . 30088 1 249 . 1 1 20 20 ALA C C 13 177.589 0.1 . 1 . . . A 20 ALA C . 30088 1 250 . 1 1 20 20 ALA CA C 13 50.719 0.1 . 1 . . . A 20 ALA CA . 30088 1 251 . 1 1 20 20 ALA CB C 13 23.643 0.1 . 1 . . . A 20 ALA CB . 30088 1 252 . 1 1 20 20 ALA N N 15 126.302 0.4 . 1 . . . A 20 ALA N . 30088 1 253 . 1 1 21 21 VAL H H 1 8.824 0.05 . 1 . . . A 21 VAL H . 30088 1 254 . 1 1 21 21 VAL HA H 1 4.114 0.05 . 1 . . . A 21 VAL HA . 30088 1 255 . 1 1 21 21 VAL HB H 1 2.527 0.05 . 1 . . . A 21 VAL HB . 30088 1 256 . 1 1 21 21 VAL HG11 H 1 1.311 0.05 . 2 . . . A 21 VAL HG11 . 30088 1 257 . 1 1 21 21 VAL HG12 H 1 1.311 0.05 . 2 . . . A 21 VAL HG12 . 30088 1 258 . 1 1 21 21 VAL HG13 H 1 1.311 0.05 . 2 . . . A 21 VAL HG13 . 30088 1 259 . 1 1 21 21 VAL HG21 H 1 1.209 0.05 . 2 . . . A 21 VAL HG21 . 30088 1 260 . 1 1 21 21 VAL HG22 H 1 1.209 0.05 . 2 . . . A 21 VAL HG22 . 30088 1 261 . 1 1 21 21 VAL HG23 H 1 1.209 0.05 . 2 . . . A 21 VAL HG23 . 30088 1 262 . 1 1 21 21 VAL C C 13 174.917 0.1 . 1 . . . A 21 VAL C . 30088 1 263 . 1 1 21 21 VAL CA C 13 63.643 0.1 . 1 . . . A 21 VAL CA . 30088 1 264 . 1 1 21 21 VAL CB C 13 31.994 0.1 . 1 . . . A 21 VAL CB . 30088 1 265 . 1 1 21 21 VAL CG1 C 13 21.566 0.1 . 2 . . . A 21 VAL CG1 . 30088 1 266 . 1 1 21 21 VAL CG2 C 13 19.897 0.1 . 2 . . . A 21 VAL CG2 . 30088 1 267 . 1 1 21 21 VAL N N 15 115.969 0.4 . 1 . . . A 21 VAL N . 30088 1 268 . 1 1 22 22 ASP H H 1 7.408 0.05 . 1 . . . A 22 ASP H . 30088 1 269 . 1 1 22 22 ASP HA H 1 4.951 0.05 . 1 . . . A 22 ASP HA . 30088 1 270 . 1 1 22 22 ASP HB2 H 1 3.324 0.05 . 2 . . . A 22 ASP HB2 . 30088 1 271 . 1 1 22 22 ASP HB3 H 1 3.214 0.05 . 2 . . . A 22 ASP HB3 . 30088 1 272 . 1 1 22 22 ASP C C 13 175.028 0.1 . 1 . . . A 22 ASP C . 30088 1 273 . 1 1 22 22 ASP CA C 13 52.511 0.1 . 1 . . . A 22 ASP CA . 30088 1 274 . 1 1 22 22 ASP CB C 13 42.494 0.1 . 1 . . . A 22 ASP CB . 30088 1 275 . 1 1 22 22 ASP N N 15 115.525 0.4 . 1 . . . A 22 ASP N . 30088 1 276 . 1 1 23 23 ALA H H 1 9.422 0.05 . 1 . . . A 23 ALA H . 30088 1 277 . 1 1 23 23 ALA HA H 1 3.375 0.05 . 1 . . . A 23 ALA HA . 30088 1 278 . 1 1 23 23 ALA HB1 H 1 1.533 0.05 . 1 . . . A 23 ALA HB1 . 30088 1 279 . 1 1 23 23 ALA HB2 H 1 1.533 0.05 . 1 . . . A 23 ALA HB2 . 30088 1 280 . 1 1 23 23 ALA HB3 H 1 1.533 0.05 . 1 . . . A 23 ALA HB3 . 30088 1 281 . 1 1 23 23 ALA C C 13 179.736 0.1 . 1 . . . A 23 ALA C . 30088 1 282 . 1 1 23 23 ALA CA C 13 54.581 0.1 . 1 . . . A 23 ALA CA . 30088 1 283 . 1 1 23 23 ALA CB C 13 18.301 0.1 . 1 . . . A 23 ALA CB . 30088 1 284 . 1 1 23 23 ALA N N 15 123.421 0.4 . 1 . . . A 23 ALA N . 30088 1 285 . 1 1 24 24 ALA H H 1 8.294 0.05 . 1 . . . A 24 ALA H . 30088 1 286 . 1 1 24 24 ALA HA H 1 4.224 0.05 . 1 . . . A 24 ALA HA . 30088 1 287 . 1 1 24 24 ALA HB1 H 1 1.483 0.05 . 1 . . . A 24 ALA HB1 . 30088 1 288 . 1 1 24 24 ALA HB2 H 1 1.483 0.05 . 1 . . . A 24 ALA HB2 . 30088 1 289 . 1 1 24 24 ALA HB3 H 1 1.483 0.05 . 1 . . . A 24 ALA HB3 . 30088 1 290 . 1 1 24 24 ALA C C 13 181.361 0.1 . 1 . . . A 24 ALA C . 30088 1 291 . 1 1 24 24 ALA CA C 13 54.573 0.1 . 1 . . . A 24 ALA CA . 30088 1 292 . 1 1 24 24 ALA CB C 13 18.115 0.1 . 1 . . . A 24 ALA CB . 30088 1 293 . 1 1 24 24 ALA N N 15 121.052 0.4 . 1 . . . A 24 ALA N . 30088 1 294 . 1 1 25 25 THR H H 1 8.582 0.05 . 1 . . . A 25 THR H . 30088 1 295 . 1 1 25 25 THR HA H 1 3.841 0.05 . 1 . . . A 25 THR HA . 30088 1 296 . 1 1 25 25 THR HB H 1 4.218 0.05 . 1 . . . A 25 THR HB . 30088 1 297 . 1 1 25 25 THR HG21 H 1 1.387 0.05 . 1 . . . A 25 THR HG21 . 30088 1 298 . 1 1 25 25 THR HG22 H 1 1.387 0.05 . 1 . . . A 25 THR HG22 . 30088 1 299 . 1 1 25 25 THR HG23 H 1 1.387 0.05 . 1 . . . A 25 THR HG23 . 30088 1 300 . 1 1 25 25 THR C C 13 175.607 0.1 . 1 . . . A 25 THR C . 30088 1 301 . 1 1 25 25 THR CA C 13 67.640 0.1 . 1 . . . A 25 THR CA . 30088 1 302 . 1 1 25 25 THR CB C 13 67.707 0.1 . 1 . . . A 25 THR CB . 30088 1 303 . 1 1 25 25 THR CG2 C 13 21.338 0.1 . 1 . . . A 25 THR CG2 . 30088 1 304 . 1 1 25 25 THR N N 15 117.731 0.4 . 1 . . . A 25 THR N . 30088 1 305 . 1 1 26 26 ALA H H 1 7.465 0.05 . 1 . . . A 26 ALA H . 30088 1 306 . 1 1 26 26 ALA HA H 1 3.195 0.05 . 1 . . . A 26 ALA HA . 30088 1 307 . 1 1 26 26 ALA HB1 H 1 0.695 0.05 . 1 . . . A 26 ALA HB1 . 30088 1 308 . 1 1 26 26 ALA HB2 H 1 0.695 0.05 . 1 . . . A 26 ALA HB2 . 30088 1 309 . 1 1 26 26 ALA HB3 H 1 0.695 0.05 . 1 . . . A 26 ALA HB3 . 30088 1 310 . 1 1 26 26 ALA C C 13 177.150 0.1 . 1 . . . A 26 ALA C . 30088 1 311 . 1 1 26 26 ALA CA C 13 55.150 0.1 . 1 . . . A 26 ALA CA . 30088 1 312 . 1 1 26 26 ALA CB C 13 17.439 0.1 . 1 . . . A 26 ALA CB . 30088 1 313 . 1 1 26 26 ALA N N 15 124.204 0.4 . 1 . . . A 26 ALA N . 30088 1 314 . 1 1 27 27 GLU H H 1 8.812 0.05 . 1 . . . A 27 GLU H . 30088 1 315 . 1 1 27 27 GLU HA H 1 3.007 0.05 . 1 . . . A 27 GLU HA . 30088 1 316 . 1 1 27 27 GLU HB2 H 1 2.262 0.05 . 2 . . . A 27 GLU HB2 . 30088 1 317 . 1 1 27 27 GLU HB3 H 1 2.096 0.05 . 2 . . . A 27 GLU HB3 . 30088 1 318 . 1 1 27 27 GLU HG2 H 1 1.986 0.05 . 1 . . . A 27 GLU HG2 . 30088 1 319 . 1 1 27 27 GLU HG3 H 1 1.986 0.05 . 1 . . . A 27 GLU HG3 . 30088 1 320 . 1 1 27 27 GLU C C 13 177.733 0.1 . 1 . . . A 27 GLU C . 30088 1 321 . 1 1 27 27 GLU CA C 13 59.175 0.1 . 1 . . . A 27 GLU CA . 30088 1 322 . 1 1 27 27 GLU CB C 13 28.941 0.1 . 1 . . . A 27 GLU CB . 30088 1 323 . 1 1 27 27 GLU CG C 13 35.640 0.1 . 1 . . . A 27 GLU CG . 30088 1 324 . 1 1 27 27 GLU N N 15 116.577 0.4 . 1 . . . A 27 GLU N . 30088 1 325 . 1 1 28 28 LYS H H 1 7.131 0.05 . 1 . . . A 28 LYS H . 30088 1 326 . 1 1 28 28 LYS HA H 1 3.775 0.05 . 1 . . . A 28 LYS HA . 30088 1 327 . 1 1 28 28 LYS HB2 H 1 2.077 0.05 . 2 . . . A 28 LYS HB2 . 30088 1 328 . 1 1 28 28 LYS HB3 H 1 1.953 0.05 . 2 . . . A 28 LYS HB3 . 30088 1 329 . 1 1 28 28 LYS HG2 H 1 1.856 0.05 . 2 . . . A 28 LYS HG2 . 30088 1 330 . 1 1 28 28 LYS HG3 H 1 1.374 0.05 . 2 . . . A 28 LYS HG3 . 30088 1 331 . 1 1 28 28 LYS HD2 H 1 1.811 0.05 . 2 . . . A 28 LYS HD2 . 30088 1 332 . 1 1 28 28 LYS HD3 H 1 1.682 0.05 . 2 . . . A 28 LYS HD3 . 30088 1 333 . 1 1 28 28 LYS HE2 H 1 2.974 0.05 . 1 . . . A 28 LYS HE2 . 30088 1 334 . 1 1 28 28 LYS HE3 H 1 2.974 0.05 . 1 . . . A 28 LYS HE3 . 30088 1 335 . 1 1 28 28 LYS C C 13 178.531 0.1 . 1 . . . A 28 LYS C . 30088 1 336 . 1 1 28 28 LYS CA C 13 60.385 0.1 . 1 . . . A 28 LYS CA . 30088 1 337 . 1 1 28 28 LYS CB C 13 32.713 0.1 . 1 . . . A 28 LYS CB . 30088 1 338 . 1 1 28 28 LYS CG C 13 26.551 0.1 . 1 . . . A 28 LYS CG . 30088 1 339 . 1 1 28 28 LYS CD C 13 30.139 0.1 . 1 . . . A 28 LYS CD . 30088 1 340 . 1 1 28 28 LYS CE C 13 42.226 0.1 . 1 . . . A 28 LYS CE . 30088 1 341 . 1 1 28 28 LYS N N 15 117.709 0.4 . 1 . . . A 28 LYS N . 30088 1 342 . 1 1 28 28 LYS NZ N 15 33.221 0.4 . 1 . . . A 28 LYS NZ . 30088 1 343 . 1 1 29 29 VAL H H 1 7.653 0.05 . 1 . . . A 29 VAL H . 30088 1 344 . 1 1 29 29 VAL HA H 1 3.567 0.05 . 1 . . . A 29 VAL HA . 30088 1 345 . 1 1 29 29 VAL HB H 1 1.828 0.05 . 1 . . . A 29 VAL HB . 30088 1 346 . 1 1 29 29 VAL HG11 H 1 1.018 0.05 . 2 . . . A 29 VAL HG11 . 30088 1 347 . 1 1 29 29 VAL HG12 H 1 1.018 0.05 . 2 . . . A 29 VAL HG12 . 30088 1 348 . 1 1 29 29 VAL HG13 H 1 1.018 0.05 . 2 . . . A 29 VAL HG13 . 30088 1 349 . 1 1 29 29 VAL HG21 H 1 0.868 0.05 . 2 . . . A 29 VAL HG21 . 30088 1 350 . 1 1 29 29 VAL HG22 H 1 0.868 0.05 . 2 . . . A 29 VAL HG22 . 30088 1 351 . 1 1 29 29 VAL HG23 H 1 0.868 0.05 . 2 . . . A 29 VAL HG23 . 30088 1 352 . 1 1 29 29 VAL C C 13 178.327 0.1 . 1 . . . A 29 VAL C . 30088 1 353 . 1 1 29 29 VAL CA C 13 66.526 0.1 . 1 . . . A 29 VAL CA . 30088 1 354 . 1 1 29 29 VAL CB C 13 31.801 0.1 . 1 . . . A 29 VAL CB . 30088 1 355 . 1 1 29 29 VAL CG1 C 13 22.240 0.1 . 2 . . . A 29 VAL CG1 . 30088 1 356 . 1 1 29 29 VAL CG2 C 13 21.100 0.1 . 2 . . . A 29 VAL CG2 . 30088 1 357 . 1 1 29 29 VAL N N 15 119.265 0.4 . 1 . . . A 29 VAL N . 30088 1 358 . 1 1 30 30 PHE H H 1 8.821 0.05 . 1 . . . A 30 PHE H . 30088 1 359 . 1 1 30 30 PHE HA H 1 4.874 0.05 . 1 . . . A 30 PHE HA . 30088 1 360 . 1 1 30 30 PHE HB2 H 1 3.373 0.05 . 2 . . . A 30 PHE HB2 . 30088 1 361 . 1 1 30 30 PHE HB3 H 1 2.775 0.05 . 2 . . . A 30 PHE HB3 . 30088 1 362 . 1 1 30 30 PHE C C 13 178.986 0.1 . 1 . . . A 30 PHE C . 30088 1 363 . 1 1 30 30 PHE CA C 13 57.529 0.1 . 1 . . . A 30 PHE CA . 30088 1 364 . 1 1 30 30 PHE CB C 13 37.630 0.1 . 1 . . . A 30 PHE CB . 30088 1 365 . 1 1 30 30 PHE N N 15 118.772 0.4 . 1 . . . A 30 PHE N . 30088 1 366 . 1 1 31 31 LYS H H 1 9.179 0.05 . 1 . . . A 31 LYS H . 30088 1 367 . 1 1 31 31 LYS HA H 1 4.372 0.05 . 1 . . . A 31 LYS HA . 30088 1 368 . 1 1 31 31 LYS HB2 H 1 1.882 0.05 . 2 . . . A 31 LYS HB2 . 30088 1 369 . 1 1 31 31 LYS HB3 H 1 1.702 0.05 . 2 . . . A 31 LYS HB3 . 30088 1 370 . 1 1 31 31 LYS HG2 H 1 0.486 0.05 . 2 . . . A 31 LYS HG2 . 30088 1 371 . 1 1 31 31 LYS HG3 H 1 0.820 0.05 . 2 . . . A 31 LYS HG3 . 30088 1 372 . 1 1 31 31 LYS HD2 H 1 1.423 0.05 . 2 . . . A 31 LYS HD2 . 30088 1 373 . 1 1 31 31 LYS HD3 H 1 1.136 0.05 . 2 . . . A 31 LYS HD3 . 30088 1 374 . 1 1 31 31 LYS HE2 H 1 1.807 0.05 . 2 . . . A 31 LYS HE2 . 30088 1 375 . 1 1 31 31 LYS HE3 H 1 1.638 0.05 . 2 . . . A 31 LYS HE3 . 30088 1 376 . 1 1 31 31 LYS C C 13 179.683 0.1 . 1 . . . A 31 LYS C . 30088 1 377 . 1 1 31 31 LYS CA C 13 60.190 0.1 . 1 . . . A 31 LYS CA . 30088 1 378 . 1 1 31 31 LYS CB C 13 31.620 0.1 . 1 . . . A 31 LYS CB . 30088 1 379 . 1 1 31 31 LYS CG C 13 27.242 0.1 . 1 . . . A 31 LYS CG . 30088 1 380 . 1 1 31 31 LYS CD C 13 29.483 0.1 . 1 . . . A 31 LYS CD . 30088 1 381 . 1 1 31 31 LYS CE C 13 40.984 0.1 . 1 . . . A 31 LYS CE . 30088 1 382 . 1 1 31 31 LYS N N 15 120.812 0.4 . 1 . . . A 31 LYS N . 30088 1 383 . 1 1 31 31 LYS NZ N 15 32.547 0.4 . 1 . . . A 31 LYS NZ . 30088 1 384 . 1 1 32 32 GLN H H 1 8.058 0.05 . 1 . . . A 32 GLN H . 30088 1 385 . 1 1 32 32 GLN HA H 1 4.106 0.05 . 1 . . . A 32 GLN HA . 30088 1 386 . 1 1 32 32 GLN HB2 H 1 2.403 0.05 . 1 . . . A 32 GLN HB2 . 30088 1 387 . 1 1 32 32 GLN HB3 H 1 2.403 0.05 . 1 . . . A 32 GLN HB3 . 30088 1 388 . 1 1 32 32 GLN HG2 H 1 2.456 0.05 . 1 . . . A 32 GLN HG2 . 30088 1 389 . 1 1 32 32 GLN HG3 H 1 2.456 0.05 . 1 . . . A 32 GLN HG3 . 30088 1 390 . 1 1 32 32 GLN HE21 H 1 8.201 0.05 . 1 . . . A 32 GLN HE21 . 30088 1 391 . 1 1 32 32 GLN HE22 H 1 7.106 0.05 . 1 . . . A 32 GLN HE22 . 30088 1 392 . 1 1 32 32 GLN C C 13 177.375 0.1 . 1 . . . A 32 GLN C . 30088 1 393 . 1 1 32 32 GLN CA C 13 58.916 0.1 . 1 . . . A 32 GLN CA . 30088 1 394 . 1 1 32 32 GLN CB C 13 28.857 0.1 . 1 . . . A 32 GLN CB . 30088 1 395 . 1 1 32 32 GLN CG C 13 34.225 0.1 . 1 . . . A 32 GLN CG . 30088 1 396 . 1 1 32 32 GLN N N 15 121.684 0.4 . 1 . . . A 32 GLN N . 30088 1 397 . 1 1 32 32 GLN NE2 N 15 116.383 0.4 . 1 . . . A 32 GLN NE2 . 30088 1 398 . 1 1 33 33 TYR H H 1 8.771 0.05 . 1 . . . A 33 TYR H . 30088 1 399 . 1 1 33 33 TYR HA H 1 4.336 0.05 . 1 . . . A 33 TYR HA . 30088 1 400 . 1 1 33 33 TYR HB2 H 1 3.489 0.05 . 2 . . . A 33 TYR HB2 . 30088 1 401 . 1 1 33 33 TYR HB3 H 1 3.358 0.05 . 2 . . . A 33 TYR HB3 . 30088 1 402 . 1 1 33 33 TYR C C 13 178.450 0.1 . 1 . . . A 33 TYR C . 30088 1 403 . 1 1 33 33 TYR CA C 13 61.664 0.1 . 1 . . . A 33 TYR CA . 30088 1 404 . 1 1 33 33 TYR CB C 13 38.803 0.1 . 1 . . . A 33 TYR CB . 30088 1 405 . 1 1 33 33 TYR N N 15 121.199 0.4 . 1 . . . A 33 TYR N . 30088 1 406 . 1 1 34 34 ALA H H 1 9.288 0.05 . 1 . . . A 34 ALA H . 30088 1 407 . 1 1 34 34 ALA HA H 1 3.811 0.05 . 1 . . . A 34 ALA HA . 30088 1 408 . 1 1 34 34 ALA HB1 H 1 1.988 0.05 . 1 . . . A 34 ALA HB1 . 30088 1 409 . 1 1 34 34 ALA HB2 H 1 1.988 0.05 . 1 . . . A 34 ALA HB2 . 30088 1 410 . 1 1 34 34 ALA HB3 H 1 1.988 0.05 . 1 . . . A 34 ALA HB3 . 30088 1 411 . 1 1 34 34 ALA C C 13 179.369 0.1 . 1 . . . A 34 ALA C . 30088 1 412 . 1 1 34 34 ALA CA C 13 56.152 0.1 . 1 . . . A 34 ALA CA . 30088 1 413 . 1 1 34 34 ALA CB C 13 17.991 0.1 . 1 . . . A 34 ALA CB . 30088 1 414 . 1 1 34 34 ALA N N 15 122.840 0.4 . 1 . . . A 34 ALA N . 30088 1 415 . 1 1 35 35 ASN H H 1 8.544 0.05 . 1 . . . A 35 ASN H . 30088 1 416 . 1 1 35 35 ASN HA H 1 4.559 0.05 . 1 . . . A 35 ASN HA . 30088 1 417 . 1 1 35 35 ASN HB2 H 1 3.083 0.05 . 1 . . . A 35 ASN HB2 . 30088 1 418 . 1 1 35 35 ASN HB3 H 1 3.083 0.05 . 1 . . . A 35 ASN HB3 . 30088 1 419 . 1 1 35 35 ASN HD21 H 1 7.799 0.05 . 1 . . . A 35 ASN HD21 . 30088 1 420 . 1 1 35 35 ASN HD22 H 1 7.362 0.05 . 1 . . . A 35 ASN HD22 . 30088 1 421 . 1 1 35 35 ASN C C 13 179.346 0.1 . 1 . . . A 35 ASN C . 30088 1 422 . 1 1 35 35 ASN CA C 13 57.204 0.1 . 1 . . . A 35 ASN CA . 30088 1 423 . 1 1 35 35 ASN CB C 13 39.441 0.1 . 1 . . . A 35 ASN CB . 30088 1 424 . 1 1 35 35 ASN N N 15 118.505 0.4 . 1 . . . A 35 ASN N . 30088 1 425 . 1 1 35 35 ASN ND2 N 15 113.977 0.4 . 1 . . . A 35 ASN ND2 . 30088 1 426 . 1 1 36 36 ASP H H 1 9.146 0.05 . 1 . . . A 36 ASP H . 30088 1 427 . 1 1 36 36 ASP HA H 1 4.400 0.05 . 1 . . . A 36 ASP HA . 30088 1 428 . 1 1 36 36 ASP HB2 H 1 2.947 0.05 . 2 . . . A 36 ASP HB2 . 30088 1 429 . 1 1 36 36 ASP HB3 H 1 2.646 0.05 . 2 . . . A 36 ASP HB3 . 30088 1 430 . 1 1 36 36 ASP C C 13 175.772 0.1 . 1 . . . A 36 ASP C . 30088 1 431 . 1 1 36 36 ASP CA C 13 55.949 0.1 . 1 . . . A 36 ASP CA . 30088 1 432 . 1 1 36 36 ASP CB C 13 38.261 0.1 . 1 . . . A 36 ASP CB . 30088 1 433 . 1 1 36 36 ASP N N 15 121.443 0.4 . 1 . . . A 36 ASP N . 30088 1 434 . 1 1 37 37 ASN H H 1 7.432 0.05 . 1 . . . A 37 ASN H . 30088 1 435 . 1 1 37 37 ASN HA H 1 4.765 0.05 . 1 . . . A 37 ASN HA . 30088 1 436 . 1 1 37 37 ASN HB2 H 1 2.848 0.05 . 2 . . . A 37 ASN HB2 . 30088 1 437 . 1 1 37 37 ASN HB3 H 1 2.089 0.05 . 2 . . . A 37 ASN HB3 . 30088 1 438 . 1 1 37 37 ASN HD21 H 1 6.549 0.05 . 1 . . . A 37 ASN HD21 . 30088 1 439 . 1 1 37 37 ASN HD22 H 1 6.217 0.05 . 1 . . . A 37 ASN HD22 . 30088 1 440 . 1 1 37 37 ASN C C 13 173.992 0.1 . 1 . . . A 37 ASN C . 30088 1 441 . 1 1 37 37 ASN CA C 13 53.597 0.1 . 1 . . . A 37 ASN CA . 30088 1 442 . 1 1 37 37 ASN CB C 13 40.370 0.1 . 1 . . . A 37 ASN CB . 30088 1 443 . 1 1 37 37 ASN N N 15 115.282 0.4 . 1 . . . A 37 ASN N . 30088 1 444 . 1 1 37 37 ASN ND2 N 15 114.570 0.4 . 1 . . . A 37 ASN ND2 . 30088 1 445 . 1 1 38 38 GLY H H 1 8.033 0.05 . 1 . . . A 38 GLY H . 30088 1 446 . 1 1 38 38 GLY HA2 H 1 3.942 0.05 . 2 . . . A 38 GLY HA2 . 30088 1 447 . 1 1 38 38 GLY HA3 H 1 4.137 0.05 . 2 . . . A 38 GLY HA3 . 30088 1 448 . 1 1 38 38 GLY C C 13 173.844 0.1 . 1 . . . A 38 GLY C . 30088 1 449 . 1 1 38 38 GLY CA C 13 46.873 0.1 . 1 . . . A 38 GLY CA . 30088 1 450 . 1 1 38 38 GLY N N 15 108.643 0.4 . 1 . . . A 38 GLY N . 30088 1 451 . 1 1 39 39 VAL H H 1 8.342 0.05 . 1 . . . A 39 VAL H . 30088 1 452 . 1 1 39 39 VAL HA H 1 4.205 0.05 . 1 . . . A 39 VAL HA . 30088 1 453 . 1 1 39 39 VAL HB H 1 2.023 0.05 . 1 . . . A 39 VAL HB . 30088 1 454 . 1 1 39 39 VAL HG11 H 1 0.822 0.05 . 2 . . . A 39 VAL HG11 . 30088 1 455 . 1 1 39 39 VAL HG12 H 1 0.822 0.05 . 2 . . . A 39 VAL HG12 . 30088 1 456 . 1 1 39 39 VAL HG13 H 1 0.822 0.05 . 2 . . . A 39 VAL HG13 . 30088 1 457 . 1 1 39 39 VAL HG21 H 1 0.960 0.05 . 2 . . . A 39 VAL HG21 . 30088 1 458 . 1 1 39 39 VAL HG22 H 1 0.960 0.05 . 2 . . . A 39 VAL HG22 . 30088 1 459 . 1 1 39 39 VAL HG23 H 1 0.960 0.05 . 2 . . . A 39 VAL HG23 . 30088 1 460 . 1 1 39 39 VAL C C 13 174.944 0.1 . 1 . . . A 39 VAL C . 30088 1 461 . 1 1 39 39 VAL CA C 13 61.874 0.1 . 1 . . . A 39 VAL CA . 30088 1 462 . 1 1 39 39 VAL CB C 13 31.664 0.1 . 1 . . . A 39 VAL CB . 30088 1 463 . 1 1 39 39 VAL CG1 C 13 21.989 0.1 . 2 . . . A 39 VAL CG1 . 30088 1 464 . 1 1 39 39 VAL CG2 C 13 21.909 0.1 . 2 . . . A 39 VAL CG2 . 30088 1 465 . 1 1 39 39 VAL N N 15 122.050 0.4 . 1 . . . A 39 VAL N . 30088 1 466 . 1 1 40 40 ASP H H 1 9.261 0.05 . 1 . . . A 40 ASP H . 30088 1 467 . 1 1 40 40 ASP HA H 1 5.163 0.05 . 1 . . . A 40 ASP HA . 30088 1 468 . 1 1 40 40 ASP HB2 H 1 3.068 0.05 . 2 . . . A 40 ASP HB2 . 30088 1 469 . 1 1 40 40 ASP HB3 H 1 2.679 0.05 . 2 . . . A 40 ASP HB3 . 30088 1 470 . 1 1 40 40 ASP C C 13 174.938 0.1 . 1 . . . A 40 ASP C . 30088 1 471 . 1 1 40 40 ASP CA C 13 52.725 0.1 . 1 . . . A 40 ASP CA . 30088 1 472 . 1 1 40 40 ASP CB C 13 41.554 0.1 . 1 . . . A 40 ASP CB . 30088 1 473 . 1 1 40 40 ASP N N 15 131.577 0.4 . 1 . . . A 40 ASP N . 30088 1 474 . 1 1 41 41 GLY H H 1 8.160 0.05 . 1 . . . A 41 GLY H . 30088 1 475 . 1 1 41 41 GLY HA2 H 1 4.874 0.05 . 2 . . . A 41 GLY HA2 . 30088 1 476 . 1 1 41 41 GLY HA3 H 1 3.476 0.05 . 2 . . . A 41 GLY HA3 . 30088 1 477 . 1 1 41 41 GLY C C 13 172.591 0.1 . 1 . . . A 41 GLY C . 30088 1 478 . 1 1 41 41 GLY CA C 13 45.129 0.1 . 1 . . . A 41 GLY CA . 30088 1 479 . 1 1 41 41 GLY N N 15 108.748 0.4 . 1 . . . A 41 GLY N . 30088 1 480 . 1 1 42 42 GLU H H 1 8.724 0.05 . 1 . . . A 42 GLU H . 30088 1 481 . 1 1 42 42 GLU HA H 1 5.320 0.05 . 1 . . . A 42 GLU HA . 30088 1 482 . 1 1 42 42 GLU HB2 H 1 2.295 0.05 . 2 . . . A 42 GLU HB2 . 30088 1 483 . 1 1 42 42 GLU HB3 H 1 2.156 0.05 . 2 . . . A 42 GLU HB3 . 30088 1 484 . 1 1 42 42 GLU HG2 H 1 2.495 0.05 . 1 . . . A 42 GLU HG2 . 30088 1 485 . 1 1 42 42 GLU HG3 H 1 2.495 0.05 . 1 . . . A 42 GLU HG3 . 30088 1 486 . 1 1 42 42 GLU C C 13 177.880 0.1 . 1 . . . A 42 GLU C . 30088 1 487 . 1 1 42 42 GLU CA C 13 55.241 0.1 . 1 . . . A 42 GLU CA . 30088 1 488 . 1 1 42 42 GLU CB C 13 31.465 0.1 . 1 . . . A 42 GLU CB . 30088 1 489 . 1 1 42 42 GLU CG C 13 36.221 0.1 . 1 . . . A 42 GLU CG . 30088 1 490 . 1 1 42 42 GLU N N 15 119.574 0.4 . 1 . . . A 42 GLU N . 30088 1 491 . 1 1 43 43 TRP H H 1 9.466 0.05 . 1 . . . A 43 TRP H . 30088 1 492 . 1 1 43 43 TRP HA H 1 6.050 0.05 . 1 . . . A 43 TRP HA . 30088 1 493 . 1 1 43 43 TRP HB2 H 1 3.740 0.05 . 2 . . . A 43 TRP HB2 . 30088 1 494 . 1 1 43 43 TRP HB3 H 1 3.345 0.05 . 2 . . . A 43 TRP HB3 . 30088 1 495 . 1 1 43 43 TRP HD1 H 1 7.622 0.05 . 1 . . . A 43 TRP HD1 . 30088 1 496 . 1 1 43 43 TRP HE1 H 1 10.743 0.05 . 1 . . . A 43 TRP HE1 . 30088 1 497 . 1 1 43 43 TRP HE3 H 1 7.952 0.05 . 1 . . . A 43 TRP HE3 . 30088 1 498 . 1 1 43 43 TRP HZ2 H 1 7.535 0.05 . 1 . . . A 43 TRP HZ2 . 30088 1 499 . 1 1 43 43 TRP HZ3 H 1 6.846 0.05 . 1 . . . A 43 TRP HZ3 . 30088 1 500 . 1 1 43 43 TRP HH2 H 1 6.891 0.05 . 1 . . . A 43 TRP HH2 . 30088 1 501 . 1 1 43 43 TRP C C 13 176.791 0.1 . 1 . . . A 43 TRP C . 30088 1 502 . 1 1 43 43 TRP CA C 13 57.607 0.1 . 1 . . . A 43 TRP CA . 30088 1 503 . 1 1 43 43 TRP CB C 13 33.505 0.1 . 1 . . . A 43 TRP CB . 30088 1 504 . 1 1 43 43 TRP CD1 C 13 126.362 0.1 . 1 . . . A 43 TRP CD1 . 30088 1 505 . 1 1 43 43 TRP CE3 C 13 119.538 0.1 . 1 . . . A 43 TRP CE3 . 30088 1 506 . 1 1 43 43 TRP CZ2 C 13 114.039 0.1 . 1 . . . A 43 TRP CZ2 . 30088 1 507 . 1 1 43 43 TRP CZ3 C 13 119.632 0.1 . 1 . . . A 43 TRP CZ3 . 30088 1 508 . 1 1 43 43 TRP CH2 C 13 121.980 0.1 . 1 . . . A 43 TRP CH2 . 30088 1 509 . 1 1 43 43 TRP N N 15 125.468 0.4 . 1 . . . A 43 TRP N . 30088 1 510 . 1 1 43 43 TRP NE1 N 15 131.870 0.4 . 1 . . . A 43 TRP NE1 . 30088 1 511 . 1 1 44 44 THR H H 1 9.041 0.05 . 1 . . . A 44 THR H . 30088 1 512 . 1 1 44 44 THR HA H 1 5.670 0.05 . 1 . . . A 44 THR HA . 30088 1 513 . 1 1 44 44 THR HB H 1 4.294 0.05 . 1 . . . A 44 THR HB . 30088 1 514 . 1 1 44 44 THR HG21 H 1 1.200 0.05 . 1 . . . A 44 THR HG21 . 30088 1 515 . 1 1 44 44 THR HG22 H 1 1.200 0.05 . 1 . . . A 44 THR HG22 . 30088 1 516 . 1 1 44 44 THR HG23 H 1 1.200 0.05 . 1 . . . A 44 THR HG23 . 30088 1 517 . 1 1 44 44 THR C C 13 173.810 0.1 . 1 . . . A 44 THR C . 30088 1 518 . 1 1 44 44 THR CA C 13 60.960 0.1 . 1 . . . A 44 THR CA . 30088 1 519 . 1 1 44 44 THR CB C 13 73.154 0.1 . 1 . . . A 44 THR CB . 30088 1 520 . 1 1 44 44 THR CG2 C 13 20.900 0.1 . 1 . . . A 44 THR CG2 . 30088 1 521 . 1 1 44 44 THR N N 15 108.848 0.4 . 1 . . . A 44 THR N . 30088 1 522 . 1 1 45 45 TYR H H 1 9.389 0.05 . 1 . . . A 45 TYR H . 30088 1 523 . 1 1 45 45 TYR HA H 1 5.061 0.05 . 1 . . . A 45 TYR HA . 30088 1 524 . 1 1 45 45 TYR HB2 H 1 3.141 0.05 . 2 . . . A 45 TYR HB2 . 30088 1 525 . 1 1 45 45 TYR HB3 H 1 2.406 0.05 . 2 . . . A 45 TYR HB3 . 30088 1 526 . 1 1 45 45 TYR C C 13 171.739 0.1 . 1 . . . A 45 TYR C . 30088 1 527 . 1 1 45 45 TYR CA C 13 57.909 0.1 . 1 . . . A 45 TYR CA . 30088 1 528 . 1 1 45 45 TYR CB C 13 42.855 0.1 . 1 . . . A 45 TYR CB . 30088 1 529 . 1 1 45 45 TYR N N 15 118.922 0.4 . 1 . . . A 45 TYR N . 30088 1 530 . 1 1 46 46 ASP H H 1 7.522 0.05 . 1 . . . A 46 ASP H . 30088 1 531 . 1 1 46 46 ASP HA H 1 5.234 0.05 . 1 . . . A 46 ASP HA . 30088 1 532 . 1 1 46 46 ASP HB2 H 1 2.416 0.05 . 2 . . . A 46 ASP HB2 . 30088 1 533 . 1 1 46 46 ASP HB3 H 1 3.024 0.05 . 2 . . . A 46 ASP HB3 . 30088 1 534 . 1 1 46 46 ASP C C 13 176.173 0.1 . 1 . . . A 46 ASP C . 30088 1 535 . 1 1 46 46 ASP CA C 13 50.984 0.1 . 1 . . . A 46 ASP CA . 30088 1 536 . 1 1 46 46 ASP CB C 13 42.718 0.1 . 1 . . . A 46 ASP CB . 30088 1 537 . 1 1 46 46 ASP N N 15 126.724 0.4 . 1 . . . A 46 ASP N . 30088 1 538 . 1 1 47 47 ASP H H 1 8.823 0.05 . 1 . . . A 47 ASP H . 30088 1 539 . 1 1 47 47 ASP HA H 1 4.615 0.05 . 1 . . . A 47 ASP HA . 30088 1 540 . 1 1 47 47 ASP HB2 H 1 3.007 0.05 . 2 . . . A 47 ASP HB2 . 30088 1 541 . 1 1 47 47 ASP HB3 H 1 2.549 0.05 . 2 . . . A 47 ASP HB3 . 30088 1 542 . 1 1 47 47 ASP C C 13 177.072 0.1 . 1 . . . A 47 ASP C . 30088 1 543 . 1 1 47 47 ASP CA C 13 54.471 0.1 . 1 . . . A 47 ASP CA . 30088 1 544 . 1 1 47 47 ASP CB C 13 42.998 0.1 . 1 . . . A 47 ASP CB . 30088 1 545 . 1 1 47 47 ASP N N 15 123.755 0.4 . 1 . . . A 47 ASP N . 30088 1 546 . 1 1 48 48 ALA H H 1 8.713 0.05 . 1 . . . A 48 ALA H . 30088 1 547 . 1 1 48 48 ALA HA H 1 4.406 0.05 . 1 . . . A 48 ALA HA . 30088 1 548 . 1 1 48 48 ALA HB1 H 1 1.596 0.05 . 1 . . . A 48 ALA HB1 . 30088 1 549 . 1 1 48 48 ALA HB2 H 1 1.596 0.05 . 1 . . . A 48 ALA HB2 . 30088 1 550 . 1 1 48 48 ALA HB3 H 1 1.596 0.05 . 1 . . . A 48 ALA HB3 . 30088 1 551 . 1 1 48 48 ALA C C 13 179.072 0.1 . 1 . . . A 48 ALA C . 30088 1 552 . 1 1 48 48 ALA CA C 13 53.921 0.1 . 1 . . . A 48 ALA CA . 30088 1 553 . 1 1 48 48 ALA CB C 13 19.104 0.1 . 1 . . . A 48 ALA CB . 30088 1 554 . 1 1 48 48 ALA N N 15 119.072 0.4 . 1 . . . A 48 ALA N . 30088 1 555 . 1 1 49 49 THR H H 1 7.117 0.05 . 1 . . . A 49 THR H . 30088 1 556 . 1 1 49 49 THR HA H 1 4.394 0.05 . 1 . . . A 49 THR HA . 30088 1 557 . 1 1 49 49 THR HB H 1 4.525 0.05 . 1 . . . A 49 THR HB . 30088 1 558 . 1 1 49 49 THR HG21 H 1 1.169 0.05 . 1 . . . A 49 THR HG21 . 30088 1 559 . 1 1 49 49 THR HG22 H 1 1.169 0.05 . 1 . . . A 49 THR HG22 . 30088 1 560 . 1 1 49 49 THR HG23 H 1 1.169 0.05 . 1 . . . A 49 THR HG23 . 30088 1 561 . 1 1 49 49 THR C C 13 175.519 0.1 . 1 . . . A 49 THR C . 30088 1 562 . 1 1 49 49 THR CA C 13 60.441 0.1 . 1 . . . A 49 THR CA . 30088 1 563 . 1 1 49 49 THR CB C 13 69.934 0.1 . 1 . . . A 49 THR CB . 30088 1 564 . 1 1 49 49 THR CG2 C 13 21.499 0.1 . 1 . . . A 49 THR CG2 . 30088 1 565 . 1 1 49 49 THR N N 15 104.581 0.4 . 1 . . . A 49 THR N . 30088 1 566 . 1 1 50 50 LYS H H 1 8.043 0.05 . 1 . . . A 50 LYS H . 30088 1 567 . 1 1 50 50 LYS HA H 1 4.426 0.05 . 1 . . . A 50 LYS HA . 30088 1 568 . 1 1 50 50 LYS HB2 H 1 2.464 0.05 . 2 . . . A 50 LYS HB2 . 30088 1 569 . 1 1 50 50 LYS HB3 H 1 2.115 0.05 . 2 . . . A 50 LYS HB3 . 30088 1 570 . 1 1 50 50 LYS HG2 H 1 0.977 0.05 . 2 . . . A 50 LYS HG2 . 30088 1 571 . 1 1 50 50 LYS HG3 H 1 1.374 0.05 . 2 . . . A 50 LYS HG3 . 30088 1 572 . 1 1 50 50 LYS HD2 H 1 1.762 0.05 . 1 . . . A 50 LYS HD2 . 30088 1 573 . 1 1 50 50 LYS HD3 H 1 1.762 0.05 . 1 . . . A 50 LYS HD3 . 30088 1 574 . 1 1 50 50 LYS HE2 H 1 3.136 0.05 . 2 . . . A 50 LYS HE2 . 30088 1 575 . 1 1 50 50 LYS HE3 H 1 2.912 0.05 . 2 . . . A 50 LYS HE3 . 30088 1 576 . 1 1 50 50 LYS C C 13 175.259 0.1 . 1 . . . A 50 LYS C . 30088 1 577 . 1 1 50 50 LYS CA C 13 55.456 0.1 . 1 . . . A 50 LYS CA . 30088 1 578 . 1 1 50 50 LYS CB C 13 27.745 0.1 . 1 . . . A 50 LYS CB . 30088 1 579 . 1 1 50 50 LYS CG C 13 24.196 0.1 . 1 . . . A 50 LYS CG . 30088 1 580 . 1 1 50 50 LYS CD C 13 28.277 0.1 . 1 . . . A 50 LYS CD . 30088 1 581 . 1 1 50 50 LYS CE C 13 43.334 0.1 . 1 . . . A 50 LYS CE . 30088 1 582 . 1 1 50 50 LYS N N 15 119.411 0.4 . 1 . . . A 50 LYS N . 30088 1 583 . 1 1 51 51 THR H H 1 7.506 0.05 . 1 . . . A 51 THR H . 30088 1 584 . 1 1 51 51 THR HA H 1 5.594 0.05 . 1 . . . A 51 THR HA . 30088 1 585 . 1 1 51 51 THR HB H 1 3.905 0.05 . 1 . . . A 51 THR HB . 30088 1 586 . 1 1 51 51 THR HG21 H 1 1.220 0.05 . 1 . . . A 51 THR HG21 . 30088 1 587 . 1 1 51 51 THR HG22 H 1 1.220 0.05 . 1 . . . A 51 THR HG22 . 30088 1 588 . 1 1 51 51 THR HG23 H 1 1.220 0.05 . 1 . . . A 51 THR HG23 . 30088 1 589 . 1 1 51 51 THR C C 13 174.115 0.1 . 1 . . . A 51 THR C . 30088 1 590 . 1 1 51 51 THR CA C 13 62.559 0.1 . 1 . . . A 51 THR CA . 30088 1 591 . 1 1 51 51 THR CB C 13 71.600 0.1 . 1 . . . A 51 THR CB . 30088 1 592 . 1 1 51 51 THR CG2 C 13 21.186 0.1 . 1 . . . A 51 THR CG2 . 30088 1 593 . 1 1 51 51 THR N N 15 112.439 0.4 . 1 . . . A 51 THR N . 30088 1 594 . 1 1 52 52 PHE H H 1 10.846 0.05 . 1 . . . A 52 PHE H . 30088 1 595 . 1 1 52 52 PHE HA H 1 6.137 0.05 . 1 . . . A 52 PHE HA . 30088 1 596 . 1 1 52 52 PHE HB2 H 1 3.599 0.05 . 2 . . . A 52 PHE HB2 . 30088 1 597 . 1 1 52 52 PHE HB3 H 1 3.255 0.05 . 2 . . . A 52 PHE HB3 . 30088 1 598 . 1 1 52 52 PHE C C 13 175.683 0.1 . 1 . . . A 52 PHE C . 30088 1 599 . 1 1 52 52 PHE CA C 13 56.595 0.1 . 1 . . . A 52 PHE CA . 30088 1 600 . 1 1 52 52 PHE CB C 13 43.379 0.1 . 1 . . . A 52 PHE CB . 30088 1 601 . 1 1 52 52 PHE N N 15 130.499 0.4 . 1 . . . A 52 PHE N . 30088 1 602 . 1 1 53 53 THR H H 1 9.334 0.05 . 1 . . . A 53 THR H . 30088 1 603 . 1 1 53 53 THR HA H 1 5.546 0.05 . 1 . . . A 53 THR HA . 30088 1 604 . 1 1 53 53 THR HB H 1 4.000 0.05 . 1 . . . A 53 THR HB . 30088 1 605 . 1 1 53 53 THR HG21 H 1 1.337 0.05 . 1 . . . A 53 THR HG21 . 30088 1 606 . 1 1 53 53 THR HG22 H 1 1.337 0.05 . 1 . . . A 53 THR HG22 . 30088 1 607 . 1 1 53 53 THR HG23 H 1 1.337 0.05 . 1 . . . A 53 THR HG23 . 30088 1 608 . 1 1 53 53 THR C C 13 171.780 0.1 . 1 . . . A 53 THR C . 30088 1 609 . 1 1 53 53 THR CA C 13 60.350 0.1 . 1 . . . A 53 THR CA . 30088 1 610 . 1 1 53 53 THR CB C 13 71.961 0.1 . 1 . . . A 53 THR CB . 30088 1 611 . 1 1 53 53 THR CG2 C 13 20.970 0.1 . 1 . . . A 53 THR CG2 . 30088 1 612 . 1 1 53 53 THR N N 15 112.200 0.4 . 1 . . . A 53 THR N . 30088 1 613 . 1 1 54 54 VAL H H 1 8.263 0.05 . 1 . . . A 54 VAL H . 30088 1 614 . 1 1 54 54 VAL HA H 1 4.718 0.05 . 1 . . . A 54 VAL HA . 30088 1 615 . 1 1 54 54 VAL HB H 1 -0.344 0.05 . 1 . . . A 54 VAL HB . 30088 1 616 . 1 1 54 54 VAL HG11 H 1 0.023 0.05 . 2 . . . A 54 VAL HG11 . 30088 1 617 . 1 1 54 54 VAL HG12 H 1 0.023 0.05 . 2 . . . A 54 VAL HG12 . 30088 1 618 . 1 1 54 54 VAL HG13 H 1 0.023 0.05 . 2 . . . A 54 VAL HG13 . 30088 1 619 . 1 1 54 54 VAL HG21 H 1 0.655 0.05 . 2 . . . A 54 VAL HG21 . 30088 1 620 . 1 1 54 54 VAL HG22 H 1 0.655 0.05 . 2 . . . A 54 VAL HG22 . 30088 1 621 . 1 1 54 54 VAL HG23 H 1 0.655 0.05 . 2 . . . A 54 VAL HG23 . 30088 1 622 . 1 1 54 54 VAL C C 13 172.365 0.1 . 1 . . . A 54 VAL C . 30088 1 623 . 1 1 54 54 VAL CA C 13 58.621 0.1 . 1 . . . A 54 VAL CA . 30088 1 624 . 1 1 54 54 VAL CB C 13 32.614 0.1 . 1 . . . A 54 VAL CB . 30088 1 625 . 1 1 54 54 VAL CG1 C 13 21.886 0.1 . 2 . . . A 54 VAL CG1 . 30088 1 626 . 1 1 54 54 VAL CG2 C 13 19.664 0.1 . 2 . . . A 54 VAL CG2 . 30088 1 627 . 1 1 54 54 VAL N N 15 118.240 0.4 . 1 . . . A 54 VAL N . 30088 1 628 . 1 1 55 55 THR H H 1 8.517 0.05 . 1 . . . A 55 THR H . 30088 1 629 . 1 1 55 55 THR HA H 1 4.862 0.05 . 1 . . . A 55 THR HA . 30088 1 630 . 1 1 55 55 THR HB H 1 4.019 0.05 . 1 . . . A 55 THR HB . 30088 1 631 . 1 1 55 55 THR HG21 H 1 1.507 0.05 . 1 . . . A 55 THR HG21 . 30088 1 632 . 1 1 55 55 THR HG22 H 1 1.507 0.05 . 1 . . . A 55 THR HG22 . 30088 1 633 . 1 1 55 55 THR HG23 H 1 1.507 0.05 . 1 . . . A 55 THR HG23 . 30088 1 634 . 1 1 55 55 THR C C 13 173.940 0.1 . 1 . . . A 55 THR C . 30088 1 635 . 1 1 55 55 THR CA C 13 61.337 0.1 . 1 . . . A 55 THR CA . 30088 1 636 . 1 1 55 55 THR CB C 13 72.229 0.1 . 1 . . . A 55 THR CB . 30088 1 637 . 1 1 55 55 THR CG2 C 13 21.203 0.1 . 1 . . . A 55 THR CG2 . 30088 1 638 . 1 1 55 55 THR N N 15 124.280 0.4 . 1 . . . A 55 THR N . 30088 1 639 . 1 1 56 56 GLU H H 1 8.007 0.05 . 1 . . . A 56 GLU H . 30088 1 640 . 1 1 56 56 GLU HA H 1 4.595 0.05 . 1 . . . A 56 GLU HA . 30088 1 641 . 1 1 56 56 GLU HB2 H 1 2.432 0.05 . 2 . . . A 56 GLU HB2 . 30088 1 642 . 1 1 56 56 GLU HB3 H 1 2.097 0.05 . 2 . . . A 56 GLU HB3 . 30088 1 643 . 1 1 56 56 GLU HG2 H 1 2.347 0.05 . 1 . . . A 56 GLU HG2 . 30088 1 644 . 1 1 56 56 GLU HG3 H 1 2.347 0.05 . 1 . . . A 56 GLU HG3 . 30088 1 645 . 1 1 56 56 GLU C C 13 180.402 0.1 . 1 . . . A 56 GLU C . 30088 1 646 . 1 1 56 56 GLU CA C 13 57.562 0.1 . 1 . . . A 56 GLU CA . 30088 1 647 . 1 1 56 56 GLU CB C 13 33.265 0.1 . 1 . . . A 56 GLU CB . 30088 1 648 . 1 1 56 56 GLU CG C 13 38.915 0.1 . 1 . . . A 56 GLU CG . 30088 1 649 . 1 1 56 56 GLU N N 15 131.006 0.4 . 1 . . . A 56 GLU N . 30088 1 stop_ save_