data_5654 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5654 _Entry.Title ; A Protein Contorsionist-Core Mutations Switch Monomeric Protein GB1 into an Intertwined Tetramer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-11-06 _Entry.Accession_date 2002-11-06 _Entry.Last_release_date 2003-08-08 _Entry.Original_release_date 2003-08-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 M. Frank . K. . 5654 2 F. Dyda . . . 5654 3 A. Dobrodumov . . . 5654 4 A. Gronenborn . M. . 5654 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5654 coupling_constants 1 5654 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 250 5654 '15N chemical shifts' 61 5654 '1H chemical shifts' 356 5654 'coupling constants' 44 5654 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 . . 2003-08-08 2002-11-06 original author . 5654 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1MPE 'BMRB Entry Tracking System' 5654 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5654 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22289676 _Citation.DOI . _Citation.PubMed_ID 12379842 _Citation.Full_citation . _Citation.Title 'Core Mutations Switch Monomeric Protein GB1 into an Intertwined Tetramer' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 11 _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 877 _Citation.Page_last 885 _Citation.Year 2002 _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.Entry_ID _Citation_author.Citation_ID 1 M. Frank . K. . 5654 1 2 F. Dyda . . . 5654 1 3 A. Dobrodumov . . . 5654 1 4 A. Gronenborn . M. . 5654 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID channel 5654 1 'strand-exchanged tetramer' 5654 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_pG _Assembly.Sf_category assembly _Assembly.Sf_framecode system_pG _Assembly.Entry_ID 5654 _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID tetramer 5654 1 stop_ 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 'Immunoglobulin G binding protein G chain A' 1 $pG . . . native . . 1 . . 5654 1 2 'Immunoglobulin G binding protein G chain B' 1 $pG . . . native . . 1 . . 5654 1 3 'Immunoglobulin G binding protein G chain C' 1 $pG . . . native . . 1 . . 5654 1 4 'Immunoglobulin G binding protein G chain D' 1 $pG . . . native . . 1 . . 5654 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1MPE . . . . . . 5654 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Immunoglobulin G binding protein G' system 5654 1 'protein G' abbreviation 5654 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pG _Entity.Sf_category entity _Entity.Sf_framecode pG _Entity.Entry_ID 5654 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'mmunoglobulin G binding protein G' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQYKVILNGKTLKGETTTEA VDAATFEKVVKQFFNDNGVD 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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 5875 . GB1_monomer . . . . . 100.00 56 98.21 98.21 4.91e-29 . . . . 5654 1 2 no PDB 1MPE . "Ensemble Of 20 Structures Of The Tetrameric Mutant Of The B1 Domain Of Streptococcal Protein G" . . . . . 100.00 56 100.00 100.00 3.79e-30 . . . . 5654 1 3 no PDB 1MVK . "X-ray Structure Of The Tetrameric Mutant Of The B1 Domain Of Streptococcal Protein G" . . . . . 100.00 56 100.00 100.00 3.79e-30 . . . . 5654 1 4 no PDB 1Q10 . "Ensemble Of 40 Structures Of The Dimeric Mutant Of The B1 Domain Of Streptococcal Protein G" . . . . . 100.00 56 98.21 98.21 4.91e-29 . . . . 5654 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'mmunoglobulin G binding protein G' common 5654 1 'protein G' abbreviation 5654 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5654 1 2 . GLN . 5654 1 3 . TYR . 5654 1 4 . LYS . 5654 1 5 . VAL . 5654 1 6 . ILE . 5654 1 7 . LEU . 5654 1 8 . ASN . 5654 1 9 . GLY . 5654 1 10 . LYS . 5654 1 11 . THR . 5654 1 12 . LEU . 5654 1 13 . LYS . 5654 1 14 . GLY . 5654 1 15 . GLU . 5654 1 16 . THR . 5654 1 17 . THR . 5654 1 18 . THR . 5654 1 19 . GLU . 5654 1 20 . ALA . 5654 1 21 . VAL . 5654 1 22 . ASP . 5654 1 23 . ALA . 5654 1 24 . ALA . 5654 1 25 . THR . 5654 1 26 . PHE . 5654 1 27 . GLU . 5654 1 28 . LYS . 5654 1 29 . VAL . 5654 1 30 . VAL . 5654 1 31 . LYS . 5654 1 32 . GLN . 5654 1 33 . PHE . 5654 1 34 . PHE . 5654 1 35 . ASN . 5654 1 36 . ASP . 5654 1 37 . ASN . 5654 1 38 . GLY . 5654 1 39 . VAL . 5654 1 40 . ASP . 5654 1 41 . GLY . 5654 1 42 . GLU . 5654 1 43 . TRP . 5654 1 44 . THR . 5654 1 45 . TYR . 5654 1 46 . ASP . 5654 1 47 . ASP . 5654 1 48 . ALA . 5654 1 49 . THR . 5654 1 50 . LYS . 5654 1 51 . THR . 5654 1 52 . PHE . 5654 1 53 . THR . 5654 1 54 . VAL . 5654 1 55 . THR . 5654 1 56 . GLU . 5654 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 5654 1 . GLN 2 2 5654 1 . TYR 3 3 5654 1 . LYS 4 4 5654 1 . VAL 5 5 5654 1 . ILE 6 6 5654 1 . LEU 7 7 5654 1 . ASN 8 8 5654 1 . GLY 9 9 5654 1 . LYS 10 10 5654 1 . THR 11 11 5654 1 . LEU 12 12 5654 1 . LYS 13 13 5654 1 . GLY 14 14 5654 1 . GLU 15 15 5654 1 . THR 16 16 5654 1 . THR 17 17 5654 1 . THR 18 18 5654 1 . GLU 19 19 5654 1 . ALA 20 20 5654 1 . VAL 21 21 5654 1 . ASP 22 22 5654 1 . ALA 23 23 5654 1 . ALA 24 24 5654 1 . THR 25 25 5654 1 . PHE 26 26 5654 1 . GLU 27 27 5654 1 . LYS 28 28 5654 1 . VAL 29 29 5654 1 . VAL 30 30 5654 1 . LYS 31 31 5654 1 . GLN 32 32 5654 1 . PHE 33 33 5654 1 . PHE 34 34 5654 1 . ASN 35 35 5654 1 . ASP 36 36 5654 1 . ASN 37 37 5654 1 . GLY 38 38 5654 1 . VAL 39 39 5654 1 . ASP 40 40 5654 1 . GLY 41 41 5654 1 . GLU 42 42 5654 1 . TRP 43 43 5654 1 . THR 44 44 5654 1 . TYR 45 45 5654 1 . ASP 46 46 5654 1 . ASP 47 47 5654 1 . ALA 48 48 5654 1 . THR 49 49 5654 1 . LYS 50 50 5654 1 . THR 51 51 5654 1 . PHE 52 52 5654 1 . THR 53 53 5654 1 . VAL 54 54 5654 1 . THR 55 55 5654 1 . GLU 56 56 5654 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 5654 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $pG . 1306 . . 'Streptococcus sp.' Streptococcus . . Eubacteria . Streptococcus sp. . . . . . . . . . . . . . . . . . . . . . 5654 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 5654 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $pG . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli HMS174(DE3) . . . . . . . . . . . . PLASMID . . PET11A . . . . . . 5654 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5654 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'mmunoglobulin G binding protein G' '[U-15N; U-13C]' . . 1 $pG . . 3.5 . . mM . . . . 5654 1 2 'sodium phosphate' . . . . . . . 50 . . mM . . . . 5654 1 3 'sodium azide' . . . . . . . 0.02 . . % . . . . 5654 1 4 H2O . . . . . . . 90 . . % . . . . 5654 1 5 D2O . . . . . . . 10 . . % . . . . 5654 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5654 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'mmunoglobulin G binding protein G' [U-15N] . . 1 $pG . . 2.89 . . mM . . . . 5654 2 2 'sodium phosphate' . . . . . . . 50 . . mM . . . . 5654 2 3 'sodium azide' . . . . . . . 0.02 . . % . . . . 5654 2 4 H2O . . . . . . . 90 . . % . . . . 5654 2 5 D2O . . . . . . . 10 . . % . . . . 5654 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5654 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'mmunoglobulin G binding protein G' '[U-15N; U-13C]' . . 1 $pG . . 3.5 . . mM . . . . 5654 3 2 'sodium phosphate' . . . . . . . 50 . . mM . . . . 5654 3 3 'sodium azide' . . . . . . . 0.02 . . % . . . . 5654 3 4 D2O . . . . . . . 100 . . % . . . . 5654 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 5654 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'mmunoglobulin G binding protein G' . . . 1 $pG . . 0.7 . . mM . . . . 5654 4 2 'mmunoglobulin G binding protein G' '[U-15N; U-13C]' . . 1 $pG . . 0.7 . . mM . . . . 5654 4 3 'sodium phosphate' . . . . . . . 50 . . mM . . . . 5654 4 4 'sodium azide' . . . . . . . 0.02 . . % . . . . 5654 4 5 D2O . . . . . . . 100 . . % . . . . 5654 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5654 _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' 50 . mM 5654 1 pH 5.45 . n/a 5654 1 pressure 1 . atm 5654 1 temperature 313 . K 5654 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5654 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.2 _Software.Details 'Frank Delaglio' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5654 1 stop_ save_ save_pipp _Software.Sf_category software _Software.Sf_framecode pipp _Software.Entry_ID 5654 _Software.ID 2 _Software.Name PIPP _Software.Version 4.3.2 _Software.Details 'Dan Garrett' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5654 2 stop_ save_ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5654 _Software.ID 3 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details 'Bruker Corp.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5654 3 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5654 _Software.ID 4 _Software.Name X-PLOR _Software.Version 4.0 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5654 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5654 _Software.ID 5 _Software.Name CNS _Software.Version 1.0 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5654 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5654 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5654 _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 Bruker DMX . 500 . . . 5654 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 5654 _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 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5654 1 2 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5654 1 3 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5654 1 4 '4D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5654 1 5 '4D 13C/15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5654 1 6 '3D 12C-filtered 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5654 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5654 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5654 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5654 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5654 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '4D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5654 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '4D 13C/15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5654 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 12C-filtered 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5654 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl protons' . . . . ppm . . indirect . . . . . . . . . . 5654 1 H 1 . 'methyl protons' . . . . ppm . . . . . . . . . . . . . 5654 1 N 15 TSP 'methyl protons' . . . . ppm . . indirect . . . . . . . . . . 5654 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5654 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5654 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 CA C 13 54.2962 0.2 . 1 . . . . . . . . 5654 1 2 . 1 1 1 1 MET CB C 13 32.6490 0.2 . 1 . . . . . . . . 5654 1 3 . 1 1 1 1 MET C C 13 171.2656 0.2 . 1 . . . . . . . . 5654 1 4 . 1 1 1 1 MET HA H 1 4.2370 0.02 . 1 . . . . . . . . 5654 1 5 . 1 1 1 1 MET HB2 H 1 2.1287 0.02 . 2 . . . . . . . . 5654 1 6 . 1 1 1 1 MET HB3 H 1 1.9390 0.02 . 2 . . . . . . . . 5654 1 7 . 1 1 1 1 MET CG C 13 30.7644 0.2 . 1 . . . . . . . . 5654 1 8 . 1 1 1 1 MET HG3 H 1 1.8292 0.02 . 2 . . . . . . . . 5654 1 9 . 1 1 1 1 MET HG2 H 1 2.3280 0.02 . 2 . . . . . . . . 5654 1 10 . 1 1 1 1 MET CE C 13 16.2845 0.2 . 1 . . . . . . . . 5654 1 11 . 1 1 1 1 MET HE1 H 1 1.9824 0.02 . 1 . . . . . . . . 5654 1 12 . 1 1 1 1 MET HE2 H 1 1.9824 0.02 . 1 . . . . . . . . 5654 1 13 . 1 1 1 1 MET HE3 H 1 1.9824 0.02 . 1 . . . . . . . . 5654 1 14 . 1 1 2 2 GLN N N 15 124.2000 0.2 . 1 . . . . . . . . 5654 1 15 . 1 1 2 2 GLN H H 1 8.6404 0.02 . 1 . . . . . . . . 5654 1 16 . 1 1 2 2 GLN CA C 13 54.7227 0.2 . 1 . . . . . . . . 5654 1 17 . 1 1 2 2 GLN CB C 13 30.8559 0.2 . 1 . . . . . . . . 5654 1 18 . 1 1 2 2 GLN C C 13 173.2708 0.2 . 1 . . . . . . . . 5654 1 19 . 1 1 2 2 GLN HA H 1 5.1219 0.02 . 1 . . . . . . . . 5654 1 20 . 1 1 2 2 GLN HB3 H 1 1.9220 0.02 . 2 . . . . . . . . 5654 1 21 . 1 1 2 2 GLN HB2 H 1 2.3321 0.02 . 2 . . . . . . . . 5654 1 22 . 1 1 2 2 GLN CG C 13 35.3467 0.2 . 1 . . . . . . . . 5654 1 23 . 1 1 2 2 GLN HG2 H 1 2.1007 0.02 . 2 . . . . . . . . 5654 1 24 . 1 1 2 2 GLN HG3 H 1 2.3654 0.02 . 2 . . . . . . . . 5654 1 25 . 1 1 2 2 GLN CD C 13 179.8387 0.2 . 1 . . . . . . . . 5654 1 26 . 1 1 2 2 GLN NE2 N 15 111.5800 0.2 . 1 . . . . . . . . 5654 1 27 . 1 1 2 2 GLN HE21 H 1 7.1300 0.02 . 2 . . . . . . . . 5654 1 28 . 1 1 2 2 GLN HE22 H 1 6.7472 0.02 . 2 . . . . . . . . 5654 1 29 . 1 1 3 3 TYR N N 15 121.3300 0.2 . 1 . . . . . . . . 5654 1 30 . 1 1 3 3 TYR H H 1 9.3340 0.02 . 1 . . . . . . . . 5654 1 31 . 1 1 3 3 TYR CA C 13 58.0184 0.2 . 1 . . . . . . . . 5654 1 32 . 1 1 3 3 TYR CB C 13 41.9769 0.2 . 1 . . . . . . . . 5654 1 33 . 1 1 3 3 TYR C C 13 175.7216 0.2 . 1 . . . . . . . . 5654 1 34 . 1 1 3 3 TYR HA H 1 5.5898 0.02 . 1 . . . . . . . . 5654 1 35 . 1 1 3 3 TYR HB2 H 1 3.1324 0.02 . 2 . . . . . . . . 5654 1 36 . 1 1 3 3 TYR HB3 H 1 2.9153 0.02 . 2 . . . . . . . . 5654 1 37 . 1 1 3 3 TYR CD1 C 13 132.9436 0.2 . 3 . . . . . . . . 5654 1 38 . 1 1 3 3 TYR HD1 H 1 6.4594 0.02 . 3 . . . . . . . . 5654 1 39 . 1 1 3 3 TYR CE1 C 13 117.2441 0.2 . 3 . . . . . . . . 5654 1 40 . 1 1 3 3 TYR HE1 H 1 6.1716 0.02 . 3 . . . . . . . . 5654 1 41 . 1 1 4 4 LYS N N 15 123.5200 0.2 . 1 . . . . . . . . 5654 1 42 . 1 1 4 4 LYS H H 1 9.6768 0.02 . 1 . . . . . . . . 5654 1 43 . 1 1 4 4 LYS CA C 13 55.0146 0.2 . 1 . . . . . . . . 5654 1 44 . 1 1 4 4 LYS CB C 13 36.0172 0.2 . 1 . . . . . . . . 5654 1 45 . 1 1 4 4 LYS C C 13 174.9171 0.2 . 1 . . . . . . . . 5654 1 46 . 1 1 4 4 LYS HA H 1 5.9562 0.02 . 1 . . . . . . . . 5654 1 47 . 1 1 4 4 LYS HB2 H 1 2.0278 0.02 . 2 . . . . . . . . 5654 1 48 . 1 1 4 4 LYS HB3 H 1 1.7586 0.02 . 2 . . . . . . . . 5654 1 49 . 1 1 4 4 LYS CG C 13 25.1071 0.2 . 1 . . . . . . . . 5654 1 50 . 1 1 4 4 LYS HG3 H 1 1.3495 0.02 . 2 . . . . . . . . 5654 1 51 . 1 1 4 4 LYS HG2 H 1 1.5390 0.02 . 2 . . . . . . . . 5654 1 52 . 1 1 4 4 LYS CD C 13 29.4683 0.2 . 1 . . . . . . . . 5654 1 53 . 1 1 4 4 LYS HD2 H 1 1.7834 0.02 . 2 . . . . . . . . 5654 1 54 . 1 1 4 4 LYS HD3 H 1 1.7214 0.02 . 2 . . . . . . . . 5654 1 55 . 1 1 4 4 LYS CE C 13 41.3744 0.2 . 1 . . . . . . . . 5654 1 56 . 1 1 4 4 LYS HE2 H 1 2.9084 0.02 . 2 . . . . . . . . 5654 1 57 . 1 1 5 5 VAL N N 15 124.6200 0.2 . 1 . . . . . . . . 5654 1 58 . 1 1 5 5 VAL H H 1 9.2817 0.02 . 1 . . . . . . . . 5654 1 59 . 1 1 5 5 VAL CA C 13 61.6554 0.2 . 1 . . . . . . . . 5654 1 60 . 1 1 5 5 VAL CB C 13 36.0363 0.2 . 1 . . . . . . . . 5654 1 61 . 1 1 5 5 VAL C C 13 174.2014 0.2 . 1 . . . . . . . . 5654 1 62 . 1 1 5 5 VAL HA H 1 4.5252 0.02 . 1 . . . . . . . . 5654 1 63 . 1 1 5 5 VAL HB H 1 1.9178 0.02 . 1 . . . . . . . . 5654 1 64 . 1 1 5 5 VAL CG1 C 13 21.3985 0.2 . 2 . . . . . . . . 5654 1 65 . 1 1 5 5 VAL HG11 H 1 0.5691 0.02 . 2 . . . . . . . . 5654 1 66 . 1 1 5 5 VAL HG12 H 1 0.5691 0.02 . 2 . . . . . . . . 5654 1 67 . 1 1 5 5 VAL HG13 H 1 0.5691 0.02 . 2 . . . . . . . . 5654 1 68 . 1 1 5 5 VAL CG2 C 13 22.1397 0.2 . 2 . . . . . . . . 5654 1 69 . 1 1 5 5 VAL HG21 H 1 1.1848 0.02 . 2 . . . . . . . . 5654 1 70 . 1 1 5 5 VAL HG22 H 1 1.1848 0.02 . 2 . . . . . . . . 5654 1 71 . 1 1 5 5 VAL HG23 H 1 1.1848 0.02 . 2 . . . . . . . . 5654 1 72 . 1 1 6 6 ILE N N 15 128.3900 0.2 . 1 . . . . . . . . 5654 1 73 . 1 1 6 6 ILE H H 1 9.1732 0.02 . 1 . . . . . . . . 5654 1 74 . 1 1 6 6 ILE CA C 13 61.3636 0.2 . 1 . . . . . . . . 5654 1 75 . 1 1 6 6 ILE CB C 13 39.4721 0.2 . 1 . . . . . . . . 5654 1 76 . 1 1 6 6 ILE C C 13 175.1902 0.2 . 1 . . . . . . . . 5654 1 77 . 1 1 6 6 ILE HA H 1 4.6284 0.02 . 1 . . . . . . . . 5654 1 78 . 1 1 6 6 ILE HB H 1 1.8710 0.02 . 1 . . . . . . . . 5654 1 79 . 1 1 6 6 ILE CG2 C 13 18.1866 0.2 . 1 . . . . . . . . 5654 1 80 . 1 1 6 6 ILE HG21 H 1 0.8685 0.02 . 1 . . . . . . . . 5654 1 81 . 1 1 6 6 ILE HG22 H 1 0.8685 0.02 . 1 . . . . . . . . 5654 1 82 . 1 1 6 6 ILE HG23 H 1 0.8685 0.02 . 1 . . . . . . . . 5654 1 83 . 1 1 6 6 ILE CG1 C 13 28.2416 0.2 . 1 . . . . . . . . 5654 1 84 . 1 1 6 6 ILE HG12 H 1 1.5292 0.02 . 2 . . . . . . . . 5654 1 85 . 1 1 6 6 ILE HG13 H 1 1.1320 0.02 . 2 . . . . . . . . 5654 1 86 . 1 1 6 6 ILE CD1 C 13 13.9764 0.2 . 1 . . . . . . . . 5654 1 87 . 1 1 6 6 ILE HD11 H 1 0.9110 0.02 . 1 . . . . . . . . 5654 1 88 . 1 1 6 6 ILE HD12 H 1 0.9110 0.02 . 1 . . . . . . . . 5654 1 89 . 1 1 6 6 ILE HD13 H 1 0.9110 0.02 . 1 . . . . . . . . 5654 1 90 . 1 1 7 7 LEU N N 15 127.4500 0.2 . 1 . . . . . . . . 5654 1 91 . 1 1 7 7 LEU H H 1 8.5122 0.02 . 1 . . . . . . . . 5654 1 92 . 1 1 7 7 LEU CA C 13 53.9970 0.2 . 1 . . . . . . . . 5654 1 93 . 1 1 7 7 LEU CB C 13 43.8103 0.2 . 1 . . . . . . . . 5654 1 94 . 1 1 7 7 LEU C C 13 175.8443 0.2 . 1 . . . . . . . . 5654 1 95 . 1 1 7 7 LEU HA H 1 4.7307 0.02 . 1 . . . . . . . . 5654 1 96 . 1 1 7 7 LEU HB2 H 1 1.6317 0.02 . 2 . . . . . . . . 5654 1 97 . 1 1 7 7 LEU CG C 13 27.3515 0.2 . 1 . . . . . . . . 5654 1 98 . 1 1 7 7 LEU HG H 1 1.4358 0.02 . 1 . . . . . . . . 5654 1 99 . 1 1 7 7 LEU CD1 C 13 26.0063 0.2 . 2 . . . . . . . . 5654 1 100 . 1 1 7 7 LEU HD11 H 1 0.5717 0.02 . 2 . . . . . . . . 5654 1 101 . 1 1 7 7 LEU HD12 H 1 0.5717 0.02 . 2 . . . . . . . . 5654 1 102 . 1 1 7 7 LEU HD13 H 1 0.5717 0.02 . 2 . . . . . . . . 5654 1 103 . 1 1 7 7 LEU CD2 C 13 24.3380 0.2 . 2 . . . . . . . . 5654 1 104 . 1 1 7 7 LEU HD21 H 1 0.7259 0.02 . 2 . . . . . . . . 5654 1 105 . 1 1 7 7 LEU HD22 H 1 0.7259 0.02 . 2 . . . . . . . . 5654 1 106 . 1 1 7 7 LEU HD23 H 1 0.7259 0.02 . 2 . . . . . . . . 5654 1 107 . 1 1 8 8 ASN N N 15 121.6400 0.2 . 1 . . . . . . . . 5654 1 108 . 1 1 8 8 ASN H H 1 8.7053 0.02 . 1 . . . . . . . . 5654 1 109 . 1 1 8 8 ASN CA C 13 53.3482 0.2 . 1 . . . . . . . . 5654 1 110 . 1 1 8 8 ASN CB C 13 39.3234 0.2 . 1 . . . . . . . . 5654 1 111 . 1 1 8 8 ASN C C 13 175.4771 0.2 . 1 . . . . . . . . 5654 1 112 . 1 1 8 8 ASN HA H 1 4.7727 0.02 . 1 . . . . . . . . 5654 1 113 . 1 1 8 8 ASN HB2 H 1 2.8645 0.02 . 2 . . . . . . . . 5654 1 114 . 1 1 8 8 ASN CG C 13 176.8386 0.2 . 1 . . . . . . . . 5654 1 115 . 1 1 8 8 ASN ND2 N 15 112.3400 0.2 . 1 . . . . . . . . 5654 1 116 . 1 1 8 8 ASN HD21 H 1 7.5697 0.02 . 2 . . . . . . . . 5654 1 117 . 1 1 8 8 ASN HD22 H 1 6.9351 0.02 . 2 . . . . . . . . 5654 1 118 . 1 1 9 9 GLY N N 15 108.3500 0.2 . 1 . . . . . . . . 5654 1 119 . 1 1 9 9 GLY H H 1 8.5154 0.02 . 1 . . . . . . . . 5654 1 120 . 1 1 9 9 GLY CA C 13 45.7560 0.2 . 1 . . . . . . . . 5654 1 121 . 1 1 9 9 GLY C C 13 174.1502 0.2 . 1 . . . . . . . . 5654 1 122 . 1 1 9 9 GLY HA2 H 1 3.8804 0.02 . 2 . . . . . . . . 5654 1 123 . 1 1 9 9 GLY HA3 H 1 4.0507 0.02 . 2 . . . . . . . . 5654 1 124 . 1 1 10 10 LYS N N 15 120.3400 0.2 . 1 . . . . . . . . 5654 1 125 . 1 1 10 10 LYS H H 1 8.2160 0.02 . 1 . . . . . . . . 5654 1 126 . 1 1 10 10 LYS CA C 13 56.6704 0.2 . 1 . . . . . . . . 5654 1 127 . 1 1 10 10 LYS CB C 13 33.5210 0.2 . 1 . . . . . . . . 5654 1 128 . 1 1 10 10 LYS C C 13 176.9539 0.2 . 1 . . . . . . . . 5654 1 129 . 1 1 10 10 LYS HA H 1 4.4714 0.02 . 1 . . . . . . . . 5654 1 130 . 1 1 10 10 LYS HB2 H 1 1.8015 0.02 . 2 . . . . . . . . 5654 1 131 . 1 1 10 10 LYS HB3 H 1 1.8245 0.02 . 2 . . . . . . . . 5654 1 132 . 1 1 10 10 LYS CG C 13 24.9854 0.2 . 1 . . . . . . . . 5654 1 133 . 1 1 10 10 LYS HG2 H 1 1.4222 0.02 . 2 . . . . . . . . 5654 1 134 . 1 1 10 10 LYS CD C 13 29.3906 0.2 . 1 . . . . . . . . 5654 1 135 . 1 1 10 10 LYS HD2 H 1 1.6736 0.02 . 2 . . . . . . . . 5654 1 136 . 1 1 10 10 LYS CE C 13 42.5273 0.2 . 1 . . . . . . . . 5654 1 137 . 1 1 10 10 LYS HE2 H 1 3.0000 0.02 . 2 . . . . . . . . 5654 1 138 . 1 1 11 11 THR N N 15 114.7900 0.2 . 1 . . . . . . . . 5654 1 139 . 1 1 11 11 THR H H 1 8.2109 0.02 . 1 . . . . . . . . 5654 1 140 . 1 1 11 11 THR CA C 13 62.1661 0.2 . 1 . . . . . . . . 5654 1 141 . 1 1 11 11 THR CB C 13 70.4672 0.2 . 1 . . . . . . . . 5654 1 142 . 1 1 11 11 THR C C 13 175.0583 0.2 . 1 . . . . . . . . 5654 1 143 . 1 1 11 11 THR HA H 1 4.4026 0.02 . 1 . . . . . . . . 5654 1 144 . 1 1 11 11 THR HB H 1 4.2796 0.02 . 1 . . . . . . . . 5654 1 145 . 1 1 11 11 THR CG2 C 13 22.0130 0.2 . 1 . . . . . . . . 5654 1 146 . 1 1 11 11 THR HG21 H 1 1.2008 0.02 . 1 . . . . . . . . 5654 1 147 . 1 1 11 11 THR HG22 H 1 1.2008 0.02 . 1 . . . . . . . . 5654 1 148 . 1 1 11 11 THR HG23 H 1 1.2008 0.02 . 1 . . . . . . . . 5654 1 149 . 1 1 12 12 LEU N N 15 123.4500 0.2 . 1 . . . . . . . . 5654 1 150 . 1 1 12 12 LEU H H 1 8.2782 0.02 . 1 . . . . . . . . 5654 1 151 . 1 1 12 12 LEU CA C 13 55.7414 0.2 . 1 . . . . . . . . 5654 1 152 . 1 1 12 12 LEU CB C 13 42.5068 0.2 . 1 . . . . . . . . 5654 1 153 . 1 1 12 12 LEU C C 13 177.2249 0.2 . 1 . . . . . . . . 5654 1 154 . 1 1 12 12 LEU HA H 1 4.3728 0.02 . 1 . . . . . . . . 5654 1 155 . 1 1 12 12 LEU HB2 H 1 1.6247 0.02 . 2 . . . . . . . . 5654 1 156 . 1 1 12 12 LEU CG C 13 27.1080 0.2 . 1 . . . . . . . . 5654 1 157 . 1 1 12 12 LEU HG H 1 1.6385 0.02 . 1 . . . . . . . . 5654 1 158 . 1 1 12 12 LEU CD1 C 13 25.1895 0.2 . 2 . . . . . . . . 5654 1 159 . 1 1 12 12 LEU HD11 H 1 0.8970 0.02 . 2 . . . . . . . . 5654 1 160 . 1 1 12 12 LEU HD12 H 1 0.8970 0.02 . 2 . . . . . . . . 5654 1 161 . 1 1 12 12 LEU HD13 H 1 0.8970 0.02 . 2 . . . . . . . . 5654 1 162 . 1 1 12 12 LEU CD2 C 13 23.7771 0.2 . 2 . . . . . . . . 5654 1 163 . 1 1 12 12 LEU HD21 H 1 0.8463 0.02 . 2 . . . . . . . . 5654 1 164 . 1 1 12 12 LEU HD22 H 1 0.8463 0.02 . 2 . . . . . . . . 5654 1 165 . 1 1 12 12 LEU HD23 H 1 0.8463 0.02 . 2 . . . . . . . . 5654 1 166 . 1 1 13 13 LYS N N 15 120.2200 0.2 . 1 . . . . . . . . 5654 1 167 . 1 1 13 13 LYS H H 1 8.1555 0.02 . 1 . . . . . . . . 5654 1 168 . 1 1 13 13 LYS CA C 13 56.7296 0.2 . 1 . . . . . . . . 5654 1 169 . 1 1 13 13 LYS CB C 13 32.9221 0.2 . 1 . . . . . . . . 5654 1 170 . 1 1 13 13 LYS C C 13 176.8510 0.2 . 1 . . . . . . . . 5654 1 171 . 1 1 13 13 LYS HA H 1 4.2934 0.02 . 1 . . . . . . . . 5654 1 172 . 1 1 13 13 LYS HB2 H 1 1.7561 0.02 . 2 . . . . . . . . 5654 1 173 . 1 1 13 13 LYS HB3 H 1 1.8449 0.02 . 2 . . . . . . . . 5654 1 174 . 1 1 13 13 LYS CG C 13 24.9547 0.2 . 1 . . . . . . . . 5654 1 175 . 1 1 13 13 LYS HG2 H 1 1.4115 0.02 . 2 . . . . . . . . 5654 1 176 . 1 1 13 13 LYS CD C 13 29.3730 0.2 . 1 . . . . . . . . 5654 1 177 . 1 1 13 13 LYS HD2 H 1 1.6878 0.02 . 2 . . . . . . . . 5654 1 178 . 1 1 13 13 LYS CE C 13 42.4857 0.2 . 1 . . . . . . . . 5654 1 179 . 1 1 13 13 LYS HE2 H 1 2.9871 0.02 . 2 . . . . . . . . 5654 1 180 . 1 1 14 14 GLY N N 15 109.8000 0.2 . 1 . . . . . . . . 5654 1 181 . 1 1 14 14 GLY H H 1 8.2479 0.02 . 1 . . . . . . . . 5654 1 182 . 1 1 14 14 GLY CA C 13 45.6997 0.2 . 1 . . . . . . . . 5654 1 183 . 1 1 14 14 GLY C C 13 174.1499 0.2 . 1 . . . . . . . . 5654 1 184 . 1 1 14 14 GLY HA3 H 1 3.8526 0.02 . 2 . . . . . . . . 5654 1 185 . 1 1 14 14 GLY HA2 H 1 4.0572 0.02 . 2 . . . . . . . . 5654 1 186 . 1 1 15 15 GLU N N 15 120.1881 0.2 . 1 . . . . . . . . 5654 1 187 . 1 1 15 15 GLU H H 1 8.1000 0.02 . 1 . . . . . . . . 5654 1 188 . 1 1 15 15 GLU CA C 13 56.8758 0.2 . 1 . . . . . . . . 5654 1 189 . 1 1 15 15 GLU CB C 13 30.4577 0.2 . 1 . . . . . . . . 5654 1 190 . 1 1 15 15 GLU C C 13 176.7245 0.2 . 1 . . . . . . . . 5654 1 191 . 1 1 15 15 GLU HA H 1 4.3998 0.02 . 1 . . . . . . . . 5654 1 192 . 1 1 15 15 GLU HB2 H 1 2.1248 0.02 . 2 . . . . . . . . 5654 1 193 . 1 1 15 15 GLU HB3 H 1 1.9874 0.02 . 2 . . . . . . . . 5654 1 194 . 1 1 15 15 GLU CG C 13 36.1872 0.2 . 1 . . . . . . . . 5654 1 195 . 1 1 15 15 GLU HG2 H 1 2.2710 0.02 . 2 . . . . . . . . 5654 1 196 . 1 1 16 16 THR N N 15 113.8700 0.2 . 1 . . . . . . . . 5654 1 197 . 1 1 16 16 THR H H 1 8.2058 0.02 . 1 . . . . . . . . 5654 1 198 . 1 1 16 16 THR CA C 13 62.2132 0.2 . 1 . . . . . . . . 5654 1 199 . 1 1 16 16 THR CB C 13 70.1243 0.2 . 1 . . . . . . . . 5654 1 200 . 1 1 16 16 THR C C 13 174.7546 0.2 . 1 . . . . . . . . 5654 1 201 . 1 1 16 16 THR HA H 1 4.4928 0.02 . 1 . . . . . . . . 5654 1 202 . 1 1 16 16 THR HB H 1 4.3114 0.02 . 1 . . . . . . . . 5654 1 203 . 1 1 16 16 THR CG2 C 13 21.8097 0.2 . 1 . . . . . . . . 5654 1 204 . 1 1 16 16 THR HG21 H 1 1.2186 0.02 . 1 . . . . . . . . 5654 1 205 . 1 1 16 16 THR HG22 H 1 1.2186 0.02 . 1 . . . . . . . . 5654 1 206 . 1 1 16 16 THR HG23 H 1 1.2186 0.02 . 1 . . . . . . . . 5654 1 207 . 1 1 17 17 THR N N 15 115.8400 0.2 . 1 . . . . . . . . 5654 1 208 . 1 1 17 17 THR H H 1 8.1307 0.02 . 1 . . . . . . . . 5654 1 209 . 1 1 17 17 THR CA C 13 62.1266 0.2 . 1 . . . . . . . . 5654 1 210 . 1 1 17 17 THR CB C 13 70.0576 0.2 . 1 . . . . . . . . 5654 1 211 . 1 1 17 17 THR C C 13 174.7450 0.2 . 1 . . . . . . . . 5654 1 212 . 1 1 17 17 THR HA H 1 4.4738 0.02 . 1 . . . . . . . . 5654 1 213 . 1 1 17 17 THR HB H 1 4.2851 0.02 . 1 . . . . . . . . 5654 1 214 . 1 1 17 17 THR CG2 C 13 21.8370 0.2 . 1 . . . . . . . . 5654 1 215 . 1 1 17 17 THR HG21 H 1 1.2015 0.02 . 1 . . . . . . . . 5654 1 216 . 1 1 17 17 THR HG22 H 1 1.2015 0.02 . 1 . . . . . . . . 5654 1 217 . 1 1 17 17 THR HG23 H 1 1.2015 0.02 . 1 . . . . . . . . 5654 1 218 . 1 1 18 18 THR N N 15 114.9900 0.2 . 1 . . . . . . . . 5654 1 219 . 1 1 18 18 THR H H 1 8.1010 0.02 . 1 . . . . . . . . 5654 1 220 . 1 1 18 18 THR CA C 13 62.2229 0.2 . 1 . . . . . . . . 5654 1 221 . 1 1 18 18 THR CB C 13 70.0360 0.2 . 1 . . . . . . . . 5654 1 222 . 1 1 18 18 THR C C 13 174.5051 0.2 . 1 . . . . . . . . 5654 1 223 . 1 1 18 18 THR HA H 1 4.3692 0.02 . 1 . . . . . . . . 5654 1 224 . 1 1 18 18 THR HB H 1 4.3446 0.02 . 1 . . . . . . . . 5654 1 225 . 1 1 18 18 THR CG2 C 13 21.9022 0.2 . 1 . . . . . . . . 5654 1 226 . 1 1 18 18 THR HG21 H 1 1.2119 0.02 . 1 . . . . . . . . 5654 1 227 . 1 1 18 18 THR HG22 H 1 1.2119 0.02 . 1 . . . . . . . . 5654 1 228 . 1 1 18 18 THR HG23 H 1 1.2119 0.02 . 1 . . . . . . . . 5654 1 229 . 1 1 19 19 GLU N N 15 122.8300 0.2 . 1 . . . . . . . . 5654 1 230 . 1 1 19 19 GLU H H 1 8.3049 0.02 . 1 . . . . . . . . 5654 1 231 . 1 1 19 19 GLU CA C 13 57.0042 0.2 . 1 . . . . . . . . 5654 1 232 . 1 1 19 19 GLU CB C 13 30.2497 0.2 . 1 . . . . . . . . 5654 1 233 . 1 1 19 19 GLU C C 13 176.0424 0.2 . 1 . . . . . . . . 5654 1 234 . 1 1 19 19 GLU HA H 1 4.3080 0.02 . 1 . . . . . . . . 5654 1 235 . 1 1 19 19 GLU HB2 H 1 2.0701 0.02 . 2 . . . . . . . . 5654 1 236 . 1 1 19 19 GLU HB3 H 1 1.9791 0.02 . 2 . . . . . . . . 5654 1 237 . 1 1 19 19 GLU CG C 13 36.0892 0.2 . 1 . . . . . . . . 5654 1 238 . 1 1 19 19 GLU HG2 H 1 2.3028 0.02 . 2 . . . . . . . . 5654 1 239 . 1 1 20 20 ALA N N 15 124.1900 0.2 . 1 . . . . . . . . 5654 1 240 . 1 1 20 20 ALA H H 1 8.2687 0.02 . 1 . . . . . . . . 5654 1 241 . 1 1 20 20 ALA CA C 13 53.3124 0.2 . 1 . . . . . . . . 5654 1 242 . 1 1 20 20 ALA CB C 13 19.8140 0.2 . 1 . . . . . . . . 5654 1 243 . 1 1 20 20 ALA C C 13 177.5489 0.2 . 1 . . . . . . . . 5654 1 244 . 1 1 20 20 ALA HA H 1 4.2976 0.02 . 1 . . . . . . . . 5654 1 245 . 1 1 20 20 ALA HB1 H 1 1.3977 0.02 . 1 . . . . . . . . 5654 1 246 . 1 1 20 20 ALA HB2 H 1 1.3977 0.02 . 1 . . . . . . . . 5654 1 247 . 1 1 20 20 ALA HB3 H 1 1.3977 0.02 . 1 . . . . . . . . 5654 1 248 . 1 1 21 21 VAL N N 15 116.6300 0.2 . 1 . . . . . . . . 5654 1 249 . 1 1 21 21 VAL H H 1 7.7646 0.02 . 1 . . . . . . . . 5654 1 250 . 1 1 21 21 VAL CA C 13 62.1007 0.2 . 1 . . . . . . . . 5654 1 251 . 1 1 21 21 VAL CB C 13 33.0759 0.2 . 1 . . . . . . . . 5654 1 252 . 1 1 21 21 VAL C C 13 174.8144 0.2 . 1 . . . . . . . . 5654 1 253 . 1 1 21 21 VAL HA H 1 3.9555 0.02 . 1 . . . . . . . . 5654 1 254 . 1 1 21 21 VAL HB H 1 1.9559 0.02 . 1 . . . . . . . . 5654 1 255 . 1 1 21 21 VAL CG1 C 13 21.6457 0.2 . 2 . . . . . . . . 5654 1 256 . 1 1 21 21 VAL HG11 H 1 0.7282 0.02 . 2 . . . . . . . . 5654 1 257 . 1 1 21 21 VAL HG12 H 1 0.7282 0.02 . 2 . . . . . . . . 5654 1 258 . 1 1 21 21 VAL HG13 H 1 0.7282 0.02 . 2 . . . . . . . . 5654 1 259 . 1 1 21 21 VAL CG2 C 13 21.3520 0.2 . 2 . . . . . . . . 5654 1 260 . 1 1 21 21 VAL HG21 H 1 0.7740 0.02 . 2 . . . . . . . . 5654 1 261 . 1 1 21 21 VAL HG22 H 1 0.7740 0.02 . 2 . . . . . . . . 5654 1 262 . 1 1 21 21 VAL HG23 H 1 0.7740 0.02 . 2 . . . . . . . . 5654 1 263 . 1 1 22 22 ASP N N 15 124.7600 0.2 . 1 . . . . . . . . 5654 1 264 . 1 1 22 22 ASP H H 1 8.3315 0.02 . 2 . . . . . . . . 5654 1 265 . 1 1 22 22 ASP CA C 13 54.1846 0.2 . 1 . . . . . . . . 5654 1 266 . 1 1 22 22 ASP CB C 13 42.4994 0.2 . 1 . . . . . . . . 5654 1 267 . 1 1 22 22 ASP C C 13 176.4006 0.2 . 1 . . . . . . . . 5654 1 268 . 1 1 22 22 ASP HA H 1 4.6479 0.02 . 1 . . . . . . . . 5654 1 269 . 1 1 22 22 ASP HB2 H 1 2.7747 0.02 . 2 . . . . . . . . 5654 1 270 . 1 1 23 23 ALA N N 15 129.5400 0.2 . 1 . . . . . . . . 5654 1 271 . 1 1 23 23 ALA H H 1 8.6267 0.02 . 1 . . . . . . . . 5654 1 272 . 1 1 23 23 ALA CA C 13 55.7005 0.2 . 1 . . . . . . . . 5654 1 273 . 1 1 23 23 ALA HA H 1 3.8576 0.02 . 1 . . . . . . . . 5654 1 274 . 1 1 23 23 ALA CB C 13 18.6357 0.2 . 1 . . . . . . . . 5654 1 275 . 1 1 23 23 ALA HB1 H 1 1.5738 0.02 . 1 . . . . . . . . 5654 1 276 . 1 1 23 23 ALA HB2 H 1 1.5738 0.02 . 1 . . . . . . . . 5654 1 277 . 1 1 23 23 ALA HB3 H 1 1.5738 0.02 . 1 . . . . . . . . 5654 1 278 . 1 1 23 23 ALA C C 13 178.5241 0.2 . 1 . . . . . . . . 5654 1 279 . 1 1 24 24 ALA N N 15 118.6000 0.2 . 1 . . . . . . . . 5654 1 280 . 1 1 24 24 ALA H H 1 8.1560 0.02 . 1 . . . . . . . . 5654 1 281 . 1 1 24 24 ALA CA C 13 55.4000 0.2 . 1 . . . . . . . . 5654 1 282 . 1 1 24 24 ALA CB C 13 17.9687 0.2 . 1 . . . . . . . . 5654 1 283 . 1 1 24 24 ALA C C 13 181.0998 0.2 . 1 . . . . . . . . 5654 1 284 . 1 1 24 24 ALA HA H 1 3.8950 0.02 . 1 . . . . . . . . 5654 1 285 . 1 1 24 24 ALA HB1 H 1 1.4563 0.02 . 1 . . . . . . . . 5654 1 286 . 1 1 24 24 ALA HB2 H 1 1.4563 0.02 . 1 . . . . . . . . 5654 1 287 . 1 1 24 24 ALA HB3 H 1 1.4563 0.02 . 1 . . . . . . . . 5654 1 288 . 1 1 25 25 THR N N 15 115.6900 0.2 . 1 . . . . . . . . 5654 1 289 . 1 1 25 25 THR H H 1 7.8421 0.02 . 1 . . . . . . . . 5654 1 290 . 1 1 25 25 THR CA C 13 67.1047 0.2 . 1 . . . . . . . . 5654 1 291 . 1 1 25 25 THR CB C 13 68.3932 0.2 . 1 . . . . . . . . 5654 1 292 . 1 1 25 25 THR C C 13 175.5254 0.2 . 1 . . . . . . . . 5654 1 293 . 1 1 25 25 THR HA H 1 3.8868 0.02 . 1 . . . . . . . . 5654 1 294 . 1 1 25 25 THR HB H 1 4.4107 0.02 . 1 . . . . . . . . 5654 1 295 . 1 1 25 25 THR CG2 C 13 22.4986 0.2 . 1 . . . . . . . . 5654 1 296 . 1 1 25 25 THR HG21 H 1 1.3872 0.02 . 1 . . . . . . . . 5654 1 297 . 1 1 25 25 THR HG22 H 1 1.3872 0.02 . 1 . . . . . . . . 5654 1 298 . 1 1 25 25 THR HG23 H 1 1.3872 0.02 . 1 . . . . . . . . 5654 1 299 . 1 1 26 26 PHE N N 15 122.9100 0.2 . 1 . . . . . . . . 5654 1 300 . 1 1 26 26 PHE H H 1 7.7403 0.02 . 1 . . . . . . . . 5654 1 301 . 1 1 26 26 PHE CA C 13 61.6926 0.2 . 1 . . . . . . . . 5654 1 302 . 1 1 26 26 PHE CB C 13 38.3482 0.2 . 1 . . . . . . . . 5654 1 303 . 1 1 26 26 PHE C C 13 175.7664 0.2 . 1 . . . . . . . . 5654 1 304 . 1 1 26 26 PHE HA H 1 3.0083 0.02 . 1 . . . . . . . . 5654 1 305 . 1 1 26 26 PHE HB2 H 1 2.6679 0.02 . 2 . . . . . . . . 5654 1 306 . 1 1 26 26 PHE HB3 H 1 2.5300 0.02 . 2 . . . . . . . . 5654 1 307 . 1 1 26 26 PHE CD1 C 13 131.3970 0.2 . 3 . . . . . . . . 5654 1 308 . 1 1 26 26 PHE HD2 H 1 5.9274 0.02 . 3 . . . . . . . . 5654 1 309 . 1 1 26 26 PHE CE1 C 13 130.3851 0.2 . 3 . . . . . . . . 5654 1 310 . 1 1 26 26 PHE HE2 H 1 6.5862 0.02 . 3 . . . . . . . . 5654 1 311 . 1 1 26 26 PHE CZ C 13 128.1667 0.2 . 1 . . . . . . . . 5654 1 312 . 1 1 26 26 PHE HZ H 1 6.8941 0.02 . 1 . . . . . . . . 5654 1 313 . 1 1 27 27 GLU N N 15 115.9900 0.2 . 1 . . . . . . . . 5654 1 314 . 1 1 27 27 GLU H H 1 8.0812 0.02 . 1 . . . . . . . . 5654 1 315 . 1 1 27 27 GLU CA C 13 60.0689 0.2 . 1 . . . . . . . . 5654 1 316 . 1 1 27 27 GLU CB C 13 29.9267 0.2 . 1 . . . . . . . . 5654 1 317 . 1 1 27 27 GLU C C 13 180.2632 0.2 . 1 . . . . . . . . 5654 1 318 . 1 1 27 27 GLU HA H 1 3.1903 0.02 . 1 . . . . . . . . 5654 1 319 . 1 1 27 27 GLU HB2 H 1 1.8858 0.02 . 2 . . . . . . . . 5654 1 320 . 1 1 27 27 GLU HB3 H 1 1.8498 0.02 . 2 . . . . . . . . 5654 1 321 . 1 1 27 27 GLU CG C 13 36.1875 0.2 . 1 . . . . . . . . 5654 1 322 . 1 1 27 27 GLU HG2 H 1 2.1500 0.02 . 2 . . . . . . . . 5654 1 323 . 1 1 27 27 GLU HG3 H 1 0.7184 0.02 . 2 . . . . . . . . 5654 1 324 . 1 1 28 28 LYS N N 15 118.9400 0.2 . 1 . . . . . . . . 5654 1 325 . 1 1 28 28 LYS H H 1 7.3791 0.02 . 1 . . . . . . . . 5654 1 326 . 1 1 28 28 LYS CA C 13 59.6494 0.2 . 1 . . . . . . . . 5654 1 327 . 1 1 28 28 LYS CB C 13 32.8476 0.2 . 1 . . . . . . . . 5654 1 328 . 1 1 28 28 LYS C C 13 178.4648 0.2 . 1 . . . . . . . . 5654 1 329 . 1 1 28 28 LYS HA H 1 4.1007 0.02 . 1 . . . . . . . . 5654 1 330 . 1 1 28 28 LYS HB2 H 1 1.9818 0.02 . 2 . . . . . . . . 5654 1 331 . 1 1 28 28 LYS CG C 13 25.0418 0.2 . 1 . . . . . . . . 5654 1 332 . 1 1 28 28 LYS HG2 H 1 1.4528 0.02 . 2 . . . . . . . . 5654 1 333 . 1 1 28 28 LYS HG3 H 1 1.6316 0.02 . 2 . . . . . . . . 5654 1 334 . 1 1 28 28 LYS CD C 13 29.7289 0.2 . 1 . . . . . . . . 5654 1 335 . 1 1 28 28 LYS HD2 H 1 1.6990 0.02 . 2 . . . . . . . . 5654 1 336 . 1 1 28 28 LYS CE C 13 42.3745 0.2 . 1 . . . . . . . . 5654 1 337 . 1 1 28 28 LYS HE2 H 1 2.9905 0.02 . 2 . . . . . . . . 5654 1 338 . 1 1 29 29 VAL N N 15 122.0700 0.2 . 1 . . . . . . . . 5654 1 339 . 1 1 29 29 VAL H H 1 8.1733 0.02 . 1 . . . . . . . . 5654 1 340 . 1 1 29 29 VAL CA C 13 66.4397 0.2 . 1 . . . . . . . . 5654 1 341 . 1 1 29 29 VAL CB C 13 31.3592 0.2 . 1 . . . . . . . . 5654 1 342 . 1 1 29 29 VAL C C 13 179.0742 0.2 . 1 . . . . . . . . 5654 1 343 . 1 1 29 29 VAL HA H 1 3.5602 0.02 . 1 . . . . . . . . 5654 1 344 . 1 1 29 29 VAL HB H 1 1.5857 0.02 . 1 . . . . . . . . 5654 1 345 . 1 1 29 29 VAL CG1 C 13 19.7865 0.2 . 1 . . . . . . . . 5654 1 346 . 1 1 29 29 VAL HG11 H 1 0.4509 0.02 . 1 . . . . . . . . 5654 1 347 . 1 1 29 29 VAL HG12 H 1 0.4509 0.02 . 1 . . . . . . . . 5654 1 348 . 1 1 29 29 VAL HG13 H 1 0.4509 0.02 . 1 . . . . . . . . 5654 1 349 . 1 1 29 29 VAL CG2 C 13 22.8318 0.2 . 1 . . . . . . . . 5654 1 350 . 1 1 29 29 VAL HG21 H 1 0.7231 0.02 . 1 . . . . . . . . 5654 1 351 . 1 1 29 29 VAL HG22 H 1 0.7231 0.02 . 1 . . . . . . . . 5654 1 352 . 1 1 29 29 VAL HG23 H 1 0.7231 0.02 . 1 . . . . . . . . 5654 1 353 . 1 1 30 30 VAL N N 15 119.5000 0.2 . 1 . . . . . . . . 5654 1 354 . 1 1 30 30 VAL H H 1 7.4681 0.02 . 1 . . . . . . . . 5654 1 355 . 1 1 30 30 VAL CA C 13 67.3359 0.2 . 1 . . . . . . . . 5654 1 356 . 1 1 30 30 VAL CB C 13 31.9514 0.2 . 1 . . . . . . . . 5654 1 357 . 1 1 30 30 VAL C C 13 176.8404 0.2 . 1 . . . . . . . . 5654 1 358 . 1 1 30 30 VAL HA H 1 3.3024 0.02 . 1 . . . . . . . . 5654 1 359 . 1 1 30 30 VAL HB H 1 1.7968 0.02 . 1 . . . . . . . . 5654 1 360 . 1 1 30 30 VAL CG1 C 13 23.2778 0.2 . 1 . . . . . . . . 5654 1 361 . 1 1 30 30 VAL HG11 H 1 0.2739 0.02 . 1 . . . . . . . . 5654 1 362 . 1 1 30 30 VAL HG12 H 1 0.2739 0.02 . 1 . . . . . . . . 5654 1 363 . 1 1 30 30 VAL HG13 H 1 0.2739 0.02 . 1 . . . . . . . . 5654 1 364 . 1 1 30 30 VAL CG2 C 13 22.0940 0.2 . 1 . . . . . . . . 5654 1 365 . 1 1 30 30 VAL HG21 H 1 0.5719 0.02 . 1 . . . . . . . . 5654 1 366 . 1 1 30 30 VAL HG22 H 1 0.5719 0.02 . 1 . . . . . . . . 5654 1 367 . 1 1 30 30 VAL HG23 H 1 0.5719 0.02 . 1 . . . . . . . . 5654 1 368 . 1 1 31 31 LYS N N 15 119.5500 0.2 . 1 . . . . . . . . 5654 1 369 . 1 1 31 31 LYS H H 1 7.7771 0.02 . 1 . . . . . . . . 5654 1 370 . 1 1 31 31 LYS CA C 13 60.8333 0.2 . 1 . . . . . . . . 5654 1 371 . 1 1 31 31 LYS CB C 13 33.4376 0.2 . 1 . . . . . . . . 5654 1 372 . 1 1 31 31 LYS C C 13 178.2777 0.2 . 1 . . . . . . . . 5654 1 373 . 1 1 31 31 LYS HA H 1 3.7728 0.02 . 1 . . . . . . . . 5654 1 374 . 1 1 31 31 LYS HB2 H 1 2.1459 0.02 . 2 . . . . . . . . 5654 1 375 . 1 1 31 31 LYS HB3 H 1 1.9616 0.02 . 2 . . . . . . . . 5654 1 376 . 1 1 31 31 LYS CG C 13 25.3631 0.2 . 1 . . . . . . . . 5654 1 377 . 1 1 31 31 LYS HG2 H 1 1.6160 0.02 . 2 . . . . . . . . 5654 1 378 . 1 1 31 31 LYS CD C 13 30.3898 0.2 . 1 . . . . . . . . 5654 1 379 . 1 1 31 31 LYS HD2 H 1 1.9594 0.02 . 2 . . . . . . . . 5654 1 380 . 1 1 31 31 LYS HD3 H 1 1.9195 0.02 . 2 . . . . . . . . 5654 1 381 . 1 1 31 31 LYS CE C 13 42.4646 0.2 . 1 . . . . . . . . 5654 1 382 . 1 1 31 31 LYS HE2 H 1 3.3418 0.02 . 2 . . . . . . . . 5654 1 383 . 1 1 32 32 GLN N N 15 118.5900 0.2 . 1 . . . . . . . . 5654 1 384 . 1 1 32 32 GLN H H 1 8.6584 0.02 . 1 . . . . . . . . 5654 1 385 . 1 1 32 32 GLN CA C 13 59.0317 0.2 . 1 . . . . . . . . 5654 1 386 . 1 1 32 32 GLN CB C 13 28.5303 0.2 . 1 . . . . . . . . 5654 1 387 . 1 1 32 32 GLN C C 13 177.0287 0.2 . 1 . . . . . . . . 5654 1 388 . 1 1 32 32 GLN HA H 1 3.9099 0.02 . 1 . . . . . . . . 5654 1 389 . 1 1 32 32 GLN HB2 H 1 2.1679 0.02 . 2 . . . . . . . . 5654 1 390 . 1 1 32 32 GLN HB3 H 1 2.1094 0.02 . 2 . . . . . . . . 5654 1 391 . 1 1 32 32 GLN CG C 13 33.9422 0.2 . 1 . . . . . . . . 5654 1 392 . 1 1 32 32 GLN HG2 H 1 2.4167 0.02 . 2 . . . . . . . . 5654 1 393 . 1 1 32 32 GLN CD C 13 180.7474 0.2 . 1 . . . . . . . . 5654 1 394 . 1 1 32 32 GLN NE2 N 15 114.9100 0.2 . 1 . . . . . . . . 5654 1 395 . 1 1 32 32 GLN HE21 H 1 7.8574 0.02 . 2 . . . . . . . . 5654 1 396 . 1 1 32 32 GLN HE22 H 1 6.8132 0.02 . 2 . . . . . . . . 5654 1 397 . 1 1 33 33 PHE N N 15 120.2000 0.2 . 1 . . . . . . . . 5654 1 398 . 1 1 33 33 PHE H H 1 7.7721 0.02 . 1 . . . . . . . . 5654 1 399 . 1 1 33 33 PHE CA C 13 61.2934 0.2 . 1 . . . . . . . . 5654 1 400 . 1 1 33 33 PHE CB C 13 38.1421 0.2 . 1 . . . . . . . . 5654 1 401 . 1 1 33 33 PHE C C 13 177.9353 0.2 . 1 . . . . . . . . 5654 1 402 . 1 1 33 33 PHE HA H 1 4.3011 0.02 . 1 . . . . . . . . 5654 1 403 . 1 1 33 33 PHE HB2 H 1 3.1136 0.02 . 2 . . . . . . . . 5654 1 404 . 1 1 33 33 PHE CD1 C 13 132.0672 0.2 . 3 . . . . . . . . 5654 1 405 . 1 1 33 33 PHE HD2 H 1 6.7196 0.02 . 3 . . . . . . . . 5654 1 406 . 1 1 33 33 PHE CE1 C 13 130.3460 0.2 . 3 . . . . . . . . 5654 1 407 . 1 1 33 33 PHE HE2 H 1 6.7480 0.02 . 3 . . . . . . . . 5654 1 408 . 1 1 33 33 PHE CZ C 13 128.2402 0.2 . 1 . . . . . . . . 5654 1 409 . 1 1 33 33 PHE HZ H 1 6.6396 0.02 . 1 . . . . . . . . 5654 1 410 . 1 1 34 34 PHE N N 15 119.0800 0.2 . 1 . . . . . . . . 5654 1 411 . 1 1 34 34 PHE H H 1 7.9191 0.02 . 1 . . . . . . . . 5654 1 412 . 1 1 34 34 PHE CA C 13 64.4010 0.2 . 1 . . . . . . . . 5654 1 413 . 1 1 34 34 PHE CB C 13 37.2459 0.2 . 1 . . . . . . . . 5654 1 414 . 1 1 34 34 PHE C C 13 178.9589 0.2 . 1 . . . . . . . . 5654 1 415 . 1 1 34 34 PHE HA H 1 3.5893 0.02 . 1 . . . . . . . . 5654 1 416 . 1 1 34 34 PHE HB2 H 1 3.0591 0.02 . 2 . . . . . . . . 5654 1 417 . 1 1 34 34 PHE HB3 H 1 2.7138 0.02 . 2 . . . . . . . . 5654 1 418 . 1 1 34 34 PHE CD1 C 13 131.7026 0.2 . 4 . . . . . . . . 5654 1 419 . 1 1 34 34 PHE HD2 H 1 6.7830 0.02 . 4 . . . . . . . . 5654 1 420 . 1 1 34 34 PHE CZ C 13 128.9200 0.2 . 1 . . . . . . . . 5654 1 421 . 1 1 34 34 PHE HZ H 1 6.9493 0.02 . 1 . . . . . . . . 5654 1 422 . 1 1 35 35 ASN N N 15 120.9700 0.2 . 1 . . . . . . . . 5654 1 423 . 1 1 35 35 ASN H H 1 8.9244 0.02 . 1 . . . . . . . . 5654 1 424 . 1 1 35 35 ASN CA C 13 57.3281 0.2 . 1 . . . . . . . . 5654 1 425 . 1 1 35 35 ASN CB C 13 39.1015 0.2 . 1 . . . . . . . . 5654 1 426 . 1 1 35 35 ASN C C 13 179.3107 0.2 . 1 . . . . . . . . 5654 1 427 . 1 1 35 35 ASN HA H 1 4.4802 0.02 . 1 . . . . . . . . 5654 1 428 . 1 1 35 35 ASN HB2 H 1 2.8978 0.02 . 2 . . . . . . . . 5654 1 429 . 1 1 35 35 ASN CG C 13 176.2165 0.2 . 1 . . . . . . . . 5654 1 430 . 1 1 35 35 ASN ND2 N 15 111.3500 0.2 . 1 . . . . . . . . 5654 1 431 . 1 1 35 35 ASN HD21 H 1 7.9346 0.02 . 2 . . . . . . . . 5654 1 432 . 1 1 35 35 ASN HD22 H 1 7.3275 0.02 . 2 . . . . . . . . 5654 1 433 . 1 1 36 36 ASP N N 15 122.4700 0.2 . 1 . . . . . . . . 5654 1 434 . 1 1 36 36 ASP H H 1 9.0338 0.02 . 1 . . . . . . . . 5654 1 435 . 1 1 36 36 ASP CA C 13 57.1156 0.2 . 1 . . . . . . . . 5654 1 436 . 1 1 36 36 ASP CB C 13 40.0736 0.2 . 1 . . . . . . . . 5654 1 437 . 1 1 36 36 ASP C C 13 176.8722 0.2 . 1 . . . . . . . . 5654 1 438 . 1 1 36 36 ASP HA H 1 4.3946 0.02 . 1 . . . . . . . . 5654 1 439 . 1 1 36 36 ASP HB2 H 1 2.7652 0.02 . 2 . . . . . . . . 5654 1 440 . 1 1 36 36 ASP HB3 H 1 2.5805 0.02 . 2 . . . . . . . . 5654 1 441 . 1 1 36 36 ASP CG C 13 179.1425 0.2 . 1 . . . . . . . . 5654 1 442 . 1 1 37 37 ASN N N 15 116.9200 0.2 . 1 . . . . . . . . 5654 1 443 . 1 1 37 37 ASN H H 1 7.3255 0.02 . 1 . . . . . . . . 5654 1 444 . 1 1 37 37 ASN CA C 13 53.8262 0.2 . 1 . . . . . . . . 5654 1 445 . 1 1 37 37 ASN CB C 13 40.8051 0.2 . 1 . . . . . . . . 5654 1 446 . 1 1 37 37 ASN C C 13 174.0342 0.2 . 1 . . . . . . . . 5654 1 447 . 1 1 37 37 ASN HA H 1 4.6553 0.02 . 1 . . . . . . . . 5654 1 448 . 1 1 37 37 ASN HB2 H 1 2.7808 0.02 . 2 . . . . . . . . 5654 1 449 . 1 1 37 37 ASN HB3 H 1 2.1019 0.02 . 2 . . . . . . . . 5654 1 450 . 1 1 37 37 ASN CG C 13 177.4472 0.2 . 1 . . . . . . . . 5654 1 451 . 1 1 37 37 ASN ND2 N 15 115.3200 0.2 . 1 . . . . . . . . 5654 1 452 . 1 1 37 37 ASN HD21 H 1 6.5577 0.02 . 2 . . . . . . . . 5654 1 453 . 1 1 37 37 ASN HD22 H 1 6.1617 0.02 . 2 . . . . . . . . 5654 1 454 . 1 1 38 38 GLY N N 15 106.4800 0.2 . 1 . . . . . . . . 5654 1 455 . 1 1 38 38 GLY H H 1 7.8461 0.02 . 1 . . . . . . . . 5654 1 456 . 1 1 38 38 GLY CA C 13 46.4820 0.2 . 1 . . . . . . . . 5654 1 457 . 1 1 38 38 GLY C C 13 173.8938 0.2 . 1 . . . . . . . . 5654 1 458 . 1 1 38 38 GLY HA2 H 1 4.0884 0.02 . 2 . . . . . . . . 5654 1 459 . 1 1 38 38 GLY HA3 H 1 3.8035 0.02 . 2 . . . . . . . . 5654 1 460 . 1 1 39 39 VAL N N 15 121.4000 0.2 . 1 . . . . . . . . 5654 1 461 . 1 1 39 39 VAL H H 1 8.1132 0.02 . 1 . . . . . . . . 5654 1 462 . 1 1 39 39 VAL CA C 13 61.6306 0.2 . 1 . . . . . . . . 5654 1 463 . 1 1 39 39 VAL CB C 13 34.2609 0.2 . 1 . . . . . . . . 5654 1 464 . 1 1 39 39 VAL C C 13 173.8272 0.2 . 1 . . . . . . . . 5654 1 465 . 1 1 39 39 VAL HA H 1 4.2508 0.02 . 1 . . . . . . . . 5654 1 466 . 1 1 39 39 VAL HB H 1 2.0069 0.02 . 1 . . . . . . . . 5654 1 467 . 1 1 39 39 VAL CG1 C 13 22.4871 0.2 . 1 . . . . . . . . 5654 1 468 . 1 1 39 39 VAL HG11 H 1 0.9174 0.02 . 1 . . . . . . . . 5654 1 469 . 1 1 39 39 VAL HG12 H 1 0.9174 0.02 . 1 . . . . . . . . 5654 1 470 . 1 1 39 39 VAL HG13 H 1 0.9174 0.02 . 1 . . . . . . . . 5654 1 471 . 1 1 39 39 VAL CG2 C 13 21.0026 0.2 . 1 . . . . . . . . 5654 1 472 . 1 1 39 39 VAL HG21 H 1 0.8808 0.02 . 1 . . . . . . . . 5654 1 473 . 1 1 39 39 VAL HG22 H 1 0.8808 0.02 . 1 . . . . . . . . 5654 1 474 . 1 1 39 39 VAL HG23 H 1 0.8808 0.02 . 1 . . . . . . . . 5654 1 475 . 1 1 40 40 ASP N N 15 126.3200 0.2 . 1 . . . . . . . . 5654 1 476 . 1 1 40 40 ASP H H 1 8.5873 0.02 . 1 . . . . . . . . 5654 1 477 . 1 1 40 40 ASP CA C 13 52.8629 0.2 . 1 . . . . . . . . 5654 1 478 . 1 1 40 40 ASP CB C 13 43.2921 0.2 . 1 . . . . . . . . 5654 1 479 . 1 1 40 40 ASP C C 13 174.7600 0.2 . 1 . . . . . . . . 5654 1 480 . 1 1 40 40 ASP HA H 1 4.8305 0.02 . 1 . . . . . . . . 5654 1 481 . 1 1 40 40 ASP HB2 H 1 2.5644 0.02 . 2 . . . . . . . . 5654 1 482 . 1 1 40 40 ASP HB3 H 1 2.6086 0.02 . 2 . . . . . . . . 5654 1 483 . 1 1 40 40 ASP CG C 13 182.6612 0.2 . 1 . . . . . . . . 5654 1 484 . 1 1 41 41 GLY N N 15 107.5400 0.2 . 1 . . . . . . . . 5654 1 485 . 1 1 41 41 GLY H H 1 7.7806 0.02 . 1 . . . . . . . . 5654 1 486 . 1 1 41 41 GLY CA C 13 46.3458 0.2 . 1 . . . . . . . . 5654 1 487 . 1 1 41 41 GLY C C 13 170.6566 0.2 . 1 . . . . . . . . 5654 1 488 . 1 1 41 41 GLY HA2 H 1 3.9966 0.02 . 2 . . . . . . . . 5654 1 489 . 1 1 41 41 GLY HA3 H 1 3.1515 0.02 . 2 . . . . . . . . 5654 1 490 . 1 1 42 42 GLU N N 15 114.2500 0.2 . 1 . . . . . . . . 5654 1 491 . 1 1 42 42 GLU H H 1 7.2551 0.02 . 1 . . . . . . . . 5654 1 492 . 1 1 42 42 GLU CA C 13 53.6400 0.2 . 1 . . . . . . . . 5654 1 493 . 1 1 42 42 GLU CB C 13 33.8347 0.2 . 1 . . . . . . . . 5654 1 494 . 1 1 42 42 GLU C C 13 174.7708 0.2 . 1 . . . . . . . . 5654 1 495 . 1 1 42 42 GLU HA H 1 4.4590 0.02 . 1 . . . . . . . . 5654 1 496 . 1 1 42 42 GLU HB2 H 1 1.8458 0.02 . 2 . . . . . . . . 5654 1 497 . 1 1 42 42 GLU HB3 H 1 1.6289 0.02 . 2 . . . . . . . . 5654 1 498 . 1 1 42 42 GLU CG C 13 35.0096 0.2 . 1 . . . . . . . . 5654 1 499 . 1 1 42 42 GLU HG2 H 1 2.1449 0.02 . 2 . . . . . . . . 5654 1 500 . 1 1 42 42 GLU HG3 H 1 2.0654 0.02 . 2 . . . . . . . . 5654 1 501 . 1 1 43 43 TRP N N 15 123.0900 0.2 . 1 . . . . . . . . 5654 1 502 . 1 1 43 43 TRP H H 1 8.9390 0.02 . 1 . . . . . . . . 5654 1 503 . 1 1 43 43 TRP CA C 13 57.0217 0.2 . 1 . . . . . . . . 5654 1 504 . 1 1 43 43 TRP CB C 13 30.3088 0.2 . 1 . . . . . . . . 5654 1 505 . 1 1 43 43 TRP C C 13 176.8271 0.2 . 1 . . . . . . . . 5654 1 506 . 1 1 43 43 TRP HA H 1 5.0074 0.02 . 1 . . . . . . . . 5654 1 507 . 1 1 43 43 TRP HB2 H 1 3.2164 0.02 . 2 . . . . . . . . 5654 1 508 . 1 1 43 43 TRP HB3 H 1 2.9574 0.02 . 2 . . . . . . . . 5654 1 509 . 1 1 43 43 TRP CZ2 C 13 113.5111 0.2 . 1 . . . . . . . . 5654 1 510 . 1 1 43 43 TRP HZ2 H 1 6.9309 0.02 . 1 . . . . . . . . 5654 1 511 . 1 1 43 43 TRP CD1 C 13 127.7107 0.2 . 1 . . . . . . . . 5654 1 512 . 1 1 43 43 TRP HD1 H 1 7.5518 0.02 . 1 . . . . . . . . 5654 1 513 . 1 1 43 43 TRP CE3 C 13 120.8830 0.2 . 1 . . . . . . . . 5654 1 514 . 1 1 43 43 TRP HE3 H 1 7.4772 0.02 . 1 . . . . . . . . 5654 1 515 . 1 1 43 43 TRP CZ3 C 13 124.5355 0.2 . 1 . . . . . . . . 5654 1 516 . 1 1 43 43 TRP HZ3 H 1 7.7171 0.02 . 1 . . . . . . . . 5654 1 517 . 1 1 43 43 TRP CH2 C 13 123.9529 0.2 . 1 . . . . . . . . 5654 1 518 . 1 1 43 43 TRP HH2 H 1 7.0410 0.02 . 1 . . . . . . . . 5654 1 519 . 1 1 43 43 TRP NE1 N 15 127.2900 0.2 . 1 . . . . . . . . 5654 1 520 . 1 1 43 43 TRP HE1 H 1 9.9073 0.02 . 1 . . . . . . . . 5654 1 521 . 1 1 44 44 THR N N 15 117.6100 0.2 . 1 . . . . . . . . 5654 1 522 . 1 1 44 44 THR H H 1 9.2451 0.02 . 1 . . . . . . . . 5654 1 523 . 1 1 44 44 THR CA C 13 60.2072 0.2 . 1 . . . . . . . . 5654 1 524 . 1 1 44 44 THR CB C 13 71.7727 0.2 . 1 . . . . . . . . 5654 1 525 . 1 1 44 44 THR C C 13 173.9744 0.2 . 1 . . . . . . . . 5654 1 526 . 1 1 44 44 THR HA H 1 4.7572 0.02 . 1 . . . . . . . . 5654 1 527 . 1 1 44 44 THR HB H 1 4.2249 0.02 . 1 . . . . . . . . 5654 1 528 . 1 1 44 44 THR CG2 C 13 21.5510 0.2 . 1 . . . . . . . . 5654 1 529 . 1 1 44 44 THR HG21 H 1 1.1438 0.02 . 1 . . . . . . . . 5654 1 530 . 1 1 44 44 THR HG22 H 1 1.1438 0.02 . 1 . . . . . . . . 5654 1 531 . 1 1 44 44 THR HG23 H 1 1.1438 0.02 . 1 . . . . . . . . 5654 1 532 . 1 1 45 45 TYR N N 15 121.5100 0.2 . 1 . . . . . . . . 5654 1 533 . 1 1 45 45 TYR H H 1 8.7686 0.02 . 1 . . . . . . . . 5654 1 534 . 1 1 45 45 TYR CA C 13 60.3941 0.2 . 1 . . . . . . . . 5654 1 535 . 1 1 45 45 TYR CB C 13 39.0593 0.2 . 1 . . . . . . . . 5654 1 536 . 1 1 45 45 TYR C C 13 176.8427 0.2 . 1 . . . . . . . . 5654 1 537 . 1 1 45 45 TYR HA H 1 4.8084 0.02 . 1 . . . . . . . . 5654 1 538 . 1 1 45 45 TYR HB2 H 1 3.1013 0.02 . 2 . . . . . . . . 5654 1 539 . 1 1 45 45 TYR HB3 H 1 2.9050 0.02 . 2 . . . . . . . . 5654 1 540 . 1 1 45 45 TYR CD1 C 13 133.6183 0.2 . 3 . . . . . . . . 5654 1 541 . 1 1 45 45 TYR HD1 H 1 7.2736 0.02 . 3 . . . . . . . . 5654 1 542 . 1 1 45 45 TYR CE1 C 13 118.2056 0.2 . 3 . . . . . . . . 5654 1 543 . 1 1 45 45 TYR HE1 H 1 6.7873 0.02 . 3 . . . . . . . . 5654 1 544 . 1 1 46 46 ASP N N 15 125.0800 0.2 . 1 . . . . . . . . 5654 1 545 . 1 1 46 46 ASP H H 1 8.6859 0.02 . 1 . . . . . . . . 5654 1 546 . 1 1 46 46 ASP CA C 13 53.4527 0.2 . 1 . . . . . . . . 5654 1 547 . 1 1 46 46 ASP CB C 13 42.1461 0.2 . 1 . . . . . . . . 5654 1 548 . 1 1 46 46 ASP C C 13 177.0029 0.2 . 1 . . . . . . . . 5654 1 549 . 1 1 46 46 ASP HA H 1 4.6490 0.02 . 1 . . . . . . . . 5654 1 550 . 1 1 46 46 ASP HB2 H 1 2.7005 0.02 . 2 . . . . . . . . 5654 1 551 . 1 1 46 46 ASP HB3 H 1 2.5088 0.02 . 2 . . . . . . . . 5654 1 552 . 1 1 46 46 ASP CG C 13 179.3883 0.2 . 1 . . . . . . . . 5654 1 553 . 1 1 47 47 ASP N N 15 120.8000 0.2 . 1 . . . . . . . . 5654 1 554 . 1 1 47 47 ASP H H 1 8.4976 0.02 . 1 . . . . . . . . 5654 1 555 . 1 1 47 47 ASP CA C 13 54.6962 0.2 . 1 . . . . . . . . 5654 1 556 . 1 1 47 47 ASP CB C 13 41.3473 0.2 . 1 . . . . . . . . 5654 1 557 . 1 1 47 47 ASP C C 13 175.8414 0.2 . 1 . . . . . . . . 5654 1 558 . 1 1 47 47 ASP HA H 1 4.4970 0.02 . 1 . . . . . . . . 5654 1 559 . 1 1 47 47 ASP HB2 H 1 2.7077 0.02 . 2 . . . . . . . . 5654 1 560 . 1 1 47 47 ASP HB3 H 1 2.5303 0.02 . 2 . . . . . . . . 5654 1 561 . 1 1 47 47 ASP CG C 13 179.1938 0.2 . 1 . . . . . . . . 5654 1 562 . 1 1 48 48 ALA N N 15 127.0100 0.2 . 1 . . . . . . . . 5654 1 563 . 1 1 48 48 ALA H H 1 8.1246 0.02 . 1 . . . . . . . . 5654 1 564 . 1 1 48 48 ALA CA C 13 53.2802 0.2 . 1 . . . . . . . . 5654 1 565 . 1 1 48 48 ALA CB C 13 19.7765 0.2 . 1 . . . . . . . . 5654 1 566 . 1 1 48 48 ALA C C 13 175.6009 0.2 . 1 . . . . . . . . 5654 1 567 . 1 1 48 48 ALA HA H 1 4.2379 0.02 . 1 . . . . . . . . 5654 1 568 . 1 1 48 48 ALA HB1 H 1 1.5275 0.02 . 1 . . . . . . . . 5654 1 569 . 1 1 48 48 ALA HB2 H 1 1.5275 0.02 . 1 . . . . . . . . 5654 1 570 . 1 1 48 48 ALA HB3 H 1 1.5275 0.02 . 1 . . . . . . . . 5654 1 571 . 1 1 49 49 THR N N 15 114.8500 0.2 . 1 . . . . . . . . 5654 1 572 . 1 1 49 49 THR H H 1 8.1358 0.02 . 1 . . . . . . . . 5654 1 573 . 1 1 49 49 THR CA C 13 61.2576 0.2 . 1 . . . . . . . . 5654 1 574 . 1 1 49 49 THR CB C 13 72.3810 0.2 . 1 . . . . . . . . 5654 1 575 . 1 1 49 49 THR C C 13 173.8148 0.2 . 1 . . . . . . . . 5654 1 576 . 1 1 49 49 THR HA H 1 5.1858 0.02 . 1 . . . . . . . . 5654 1 577 . 1 1 49 49 THR HB H 1 3.8490 0.02 . 1 . . . . . . . . 5654 1 578 . 1 1 49 49 THR CG2 C 13 21.8216 0.2 . 1 . . . . . . . . 5654 1 579 . 1 1 49 49 THR HG21 H 1 1.0342 0.02 . 1 . . . . . . . . 5654 1 580 . 1 1 49 49 THR HG22 H 1 1.0342 0.02 . 1 . . . . . . . . 5654 1 581 . 1 1 49 49 THR HG23 H 1 1.0342 0.02 . 1 . . . . . . . . 5654 1 582 . 1 1 50 50 LYS N N 15 125.1300 0.2 . 1 . . . . . . . . 5654 1 583 . 1 1 50 50 LYS H H 1 8.6800 0.02 . 1 . . . . . . . . 5654 1 584 . 1 1 50 50 LYS CA C 13 55.4187 0.2 . 1 . . . . . . . . 5654 1 585 . 1 1 50 50 LYS CB C 13 36.7303 0.2 . 1 . . . . . . . . 5654 1 586 . 1 1 50 50 LYS C C 13 175.1365 0.2 . 1 . . . . . . . . 5654 1 587 . 1 1 50 50 LYS HA H 1 5.1767 0.02 . 1 . . . . . . . . 5654 1 588 . 1 1 50 50 LYS HB2 H 1 1.6769 0.02 . 2 . . . . . . . . 5654 1 589 . 1 1 50 50 LYS HB3 H 1 1.4539 0.02 . 2 . . . . . . . . 5654 1 590 . 1 1 50 50 LYS CG C 13 26.0601 0.2 . 1 . . . . . . . . 5654 1 591 . 1 1 50 50 LYS HG3 H 1 1.1520 0.02 . 2 . . . . . . . . 5654 1 592 . 1 1 50 50 LYS HG2 H 1 0.4697 0.02 . 2 . . . . . . . . 5654 1 593 . 1 1 50 50 LYS CD C 13 30.6566 0.2 . 1 . . . . . . . . 5654 1 594 . 1 1 50 50 LYS HD2 H 1 1.1520 0.02 . 2 . . . . . . . . 5654 1 595 . 1 1 50 50 LYS HD3 H 1 1.2624 0.02 . 2 . . . . . . . . 5654 1 596 . 1 1 50 50 LYS CE C 13 42.1353 0.2 . 1 . . . . . . . . 5654 1 597 . 1 1 50 50 LYS HE2 H 1 2.3385 0.02 . 1 . . . . . . . . 5654 1 598 . 1 1 51 51 THR N N 15 119.4500 0.2 . 1 . . . . . . . . 5654 1 599 . 1 1 51 51 THR H H 1 9.2719 0.02 . 1 . . . . . . . . 5654 1 600 . 1 1 51 51 THR CA C 13 60.9450 0.2 . 1 . . . . . . . . 5654 1 601 . 1 1 51 51 THR CB C 13 71.3691 0.2 . 1 . . . . . . . . 5654 1 602 . 1 1 51 51 THR C C 13 174.1142 0.2 . 1 . . . . . . . . 5654 1 603 . 1 1 51 51 THR HA H 1 5.8155 0.02 . 1 . . . . . . . . 5654 1 604 . 1 1 51 51 THR HB H 1 3.8333 0.02 . 1 . . . . . . . . 5654 1 605 . 1 1 51 51 THR CG2 C 13 21.9841 0.2 . 1 . . . . . . . . 5654 1 606 . 1 1 51 51 THR HG21 H 1 1.0482 0.02 . 1 . . . . . . . . 5654 1 607 . 1 1 51 51 THR HG22 H 1 1.0482 0.02 . 1 . . . . . . . . 5654 1 608 . 1 1 51 51 THR HG23 H 1 1.0482 0.02 . 1 . . . . . . . . 5654 1 609 . 1 1 52 52 PHE N N 15 130.2100 0.2 . 1 . . . . . . . . 5654 1 610 . 1 1 52 52 PHE H H 1 8.3661 0.02 . 1 . . . . . . . . 5654 1 611 . 1 1 52 52 PHE CA C 13 59.2456 0.2 . 1 . . . . . . . . 5654 1 612 . 1 1 52 52 PHE CB C 13 37.7582 0.2 . 1 . . . . . . . . 5654 1 613 . 1 1 52 52 PHE HA H 1 3.7822 0.02 . 1 . . . . . . . . 5654 1 614 . 1 1 52 52 PHE HB2 H 1 2.4474 0.02 . 2 . . . . . . . . 5654 1 615 . 1 1 52 52 PHE HB3 H 1 1.0458 0.02 . 2 . . . . . . . . 5654 1 616 . 1 1 52 52 PHE CD1 C 13 131.0118 0.2 . 3 . . . . . . . . 5654 1 617 . 1 1 52 52 PHE HD2 H 1 5.2481 0.02 . 3 . . . . . . . . 5654 1 618 . 1 1 52 52 PHE CE1 C 13 129.5939 0.2 . 3 . . . . . . . . 5654 1 619 . 1 1 52 52 PHE HE2 H 1 6.0492 0.02 . 3 . . . . . . . . 5654 1 620 . 1 1 52 52 PHE CZ C 13 127.6495 0.2 . 1 . . . . . . . . 5654 1 621 . 1 1 52 52 PHE HZ H 1 6.6572 0.02 . 1 . . . . . . . . 5654 1 622 . 1 1 53 53 THR N N 15 127.3960 0.2 . 1 . . . . . . . . 5654 1 623 . 1 1 53 53 THR H H 1 8.1887 0.02 . 1 . . . . . . . . 5654 1 624 . 1 1 53 53 THR CA C 13 61.9079 0.2 . 1 . . . . . . . . 5654 1 625 . 1 1 53 53 THR CB C 13 69.8400 0.2 . 1 . . . . . . . . 5654 1 626 . 1 1 53 53 THR C C 13 173.3540 0.2 . 5 . . . . . . . . 5654 1 627 . 1 1 53 53 THR HA H 1 4.1427 0.02 . 1 . . . . . . . . 5654 1 628 . 1 1 53 53 THR HB H 1 3.8355 0.02 . 1 . . . . . . . . 5654 1 629 . 1 1 53 53 THR CG2 C 13 21.1935 0.2 . 1 . . . . . . . . 5654 1 630 . 1 1 53 53 THR HG21 H 1 1.0100 0.02 . 1 . . . . . . . . 5654 1 631 . 1 1 53 53 THR HG22 H 1 1.0100 0.02 . 1 . . . . . . . . 5654 1 632 . 1 1 53 53 THR HG23 H 1 1.0100 0.02 . 1 . . . . . . . . 5654 1 633 . 1 1 54 54 VAL N N 15 127.0700 0.2 . 1 . . . . . . . . 5654 1 634 . 1 1 54 54 VAL H H 1 8.1845 0.02 . 1 . . . . . . . . 5654 1 635 . 1 1 54 54 VAL CA C 13 62.6931 0.2 . 1 . . . . . . . . 5654 1 636 . 1 1 54 54 VAL CB C 13 32.6688 0.2 . 1 . . . . . . . . 5654 1 637 . 1 1 54 54 VAL C C 13 176.1476 0.2 . 1 . . . . . . . . 5654 1 638 . 1 1 54 54 VAL HA H 1 3.9396 0.02 . 1 . . . . . . . . 5654 1 639 . 1 1 54 54 VAL HB H 1 1.9118 0.02 . 1 . . . . . . . . 5654 1 640 . 1 1 54 54 VAL CG1 C 13 21.4114 0.2 . 2 . . . . . . . . 5654 1 641 . 1 1 54 54 VAL HG11 H 1 0.8468 0.02 . 2 . . . . . . . . 5654 1 642 . 1 1 54 54 VAL HG12 H 1 0.8468 0.02 . 2 . . . . . . . . 5654 1 643 . 1 1 54 54 VAL HG13 H 1 0.8468 0.02 . 2 . . . . . . . . 5654 1 644 . 1 1 54 54 VAL CG2 C 13 21.2899 0.2 . 2 . . . . . . . . 5654 1 645 . 1 1 54 54 VAL HG21 H 1 0.7049 0.02 . 2 . . . . . . . . 5654 1 646 . 1 1 54 54 VAL HG22 H 1 0.7049 0.02 . 2 . . . . . . . . 5654 1 647 . 1 1 54 54 VAL HG23 H 1 0.7049 0.02 . 2 . . . . . . . . 5654 1 648 . 1 1 55 55 THR N N 15 121.8900 0.2 . 1 . . . . . . . . 5654 1 649 . 1 1 55 55 THR H H 1 8.3653 0.02 . 1 . . . . . . . . 5654 1 650 . 1 1 55 55 THR CA C 13 62.2612 0.2 . 1 . . . . . . . . 5654 1 651 . 1 1 55 55 THR CB C 13 69.8796 0.2 . 1 . . . . . . . . 5654 1 652 . 1 1 55 55 THR C C 13 173.3910 0.2 . 1 . . . . . . . . 5654 1 653 . 1 1 55 55 THR HA H 1 4.1939 0.02 . 1 . . . . . . . . 5654 1 654 . 1 1 55 55 THR HB H 1 4.0019 0.02 . 1 . . . . . . . . 5654 1 655 . 1 1 55 55 THR CG2 C 13 21.8865 0.2 . 1 . . . . . . . . 5654 1 656 . 1 1 55 55 THR HG21 H 1 1.0830 0.02 . 1 . . . . . . . . 5654 1 657 . 1 1 55 55 THR HG22 H 1 1.0830 0.02 . 1 . . . . . . . . 5654 1 658 . 1 1 55 55 THR HG23 H 1 1.0830 0.02 . 1 . . . . . . . . 5654 1 659 . 1 1 56 56 GLU N N 15 129.0400 0.2 . 1 . . . . . . . . 5654 1 660 . 1 1 56 56 GLU H H 1 7.9131 0.02 . 1 . . . . . . . . 5654 1 661 . 1 1 56 56 GLU CA C 13 58.0295 0.2 . 1 . . . . . . . . 5654 1 662 . 1 1 56 56 GLU CB C 13 31.3303 0.2 . 1 . . . . . . . . 5654 1 663 . 1 1 56 56 GLU C C 13 180.5595 0.2 . 1 . . . . . . . . 5654 1 664 . 1 1 56 56 GLU HA H 1 4.1543 0.02 . 1 . . . . . . . . 5654 1 665 . 1 1 56 56 GLU HB2 H 1 2.0357 0.02 . 2 . . . . . . . . 5654 1 666 . 1 1 56 56 GLU HB3 H 1 1.8795 0.02 . 2 . . . . . . . . 5654 1 667 . 1 1 56 56 GLU CG C 13 35.8290 0.2 . 1 . . . . . . . . 5654 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_1 _Coupling_constant_list.Entry_ID 5654 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5654 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 GLN H . . . . 1 1 2 2 GLN HA . . . 7.9541 . . 0.5 . . . . . . . . . . . 5654 1 2 3JHNHA . 1 1 3 3 TYR H . . . . 1 1 3 3 TYR HA . . . 9.0739 . . 0.5 . . . . . . . . . . . 5654 1 3 3JHNHA . 1 1 4 4 LYS H . . . . 1 1 4 4 LYS HA . . . 8.1107 . . 0.5 . . . . . . . . . . . 5654 1 4 3JHNHA . 1 1 5 5 VAL H . . . . 1 1 5 5 VAL HA . . . 8.7804 . . 0.5 . . . . . . . . . . . 5654 1 5 3JHNHA . 1 1 6 6 ILE H . . . . 1 1 6 6 ILE HA . . . 8.1114 . . 0.5 . . . . . . . . . . . 5654 1 6 3JHNHA . 1 1 7 7 LEU H . . . . 1 1 7 7 LEU HA . . . 9.1661 . . 0.5 . . . . . . . . . . . 5654 1 7 3JHNHA . 1 1 8 8 ASN H . . . . 1 1 8 8 ASN HA . . . 8.0083 . . 0.5 . . . . . . . . . . . 5654 1 8 3JHNHA . 1 1 10 10 LYS H . . . . 1 1 10 10 LYS HA . . . 6.1419 . . 0.5 . . . . . . . . . . . 5654 1 9 3JHNHA . 1 1 11 11 THR H . . . . 1 1 11 11 THR HA . . . 7.5615 . . 0.5 . . . . . . . . . . . 5654 1 10 3JHNHA . 1 1 12 12 LEU H . . . . 1 1 12 12 LEU HA . . . 6.1915 . . 0.5 . . . . . . . . . . . 5654 1 11 3JHNHA . 1 1 13 13 LYS H . . . . 1 1 13 13 LYS HA . . . 7.6864 . . 0.5 . . . . . . . . . . . 5654 1 12 3JHNHA . 1 1 14 14 GLY H . . . . 1 1 14 14 GLY HA . . . 5.2470 . . 0.5 . . . . . . . . . . . 5654 1 13 3JHNHA . 1 1 15 15 GLU H . . . . 1 1 15 15 GLU HA . . . 7.3572 . . 0.5 . . . . . . . . . . . 5654 1 14 3JHNHA . 1 1 16 16 THR H . . . . 1 1 16 16 THR HA . . . 7.2286 . . 0.5 . . . . . . . . . . . 5654 1 15 3JHNHA . 1 1 17 17 THR H . . . . 1 1 17 17 THR HA . . . 6.6999 . . 0.5 . . . . . . . . . . . 5654 1 16 3JHNHA . 1 1 18 18 THR H . . . . 1 1 18 18 THR HA . . . 8.3375 . . 0.5 . . . . . . . . . . . 5654 1 17 3JHNHA . 1 1 19 19 GLU H . . . . 1 1 19 19 GLU HA . . . 7.1665 . . 0.5 . . . . . . . . . . . 5654 1 18 3JHNHA . 1 1 21 21 VAL H . . . . 1 1 21 21 VAL HA . . . 7.6695 . . 0.5 . . . . . . . . . . . 5654 1 19 3JHNHA . 1 1 24 24 ALA H . . . . 1 1 24 24 ALA HA . . . 4.6887 . . 0.5 . . . . . . . . . . . 5654 1 20 3JHNHA . 1 1 25 25 THR H . . . . 1 1 25 25 THR HA . . . 4.9059 . . 0.5 . . . . . . . . . . . 5654 1 21 3JHNHA . 1 1 26 26 PHE H . . . . 1 1 26 26 PHE HA . . . 4.0989 . . 0.5 . . . . . . . . . . . 5654 1 22 3JHNHA . 1 1 28 28 LYS H . . . . 1 1 28 28 LYS HA . . . 5.5220 . . 0.5 . . . . . . . . . . . 5654 1 23 3JHNHA . 1 1 29 29 VAL H . . . . 1 1 29 29 VAL HA . . . 3.7081 . . 0.5 . . . . . . . . . . . 5654 1 24 3JHNHA . 1 1 30 30 VAL H . . . . 1 1 30 30 VAL HA . . . 5.2445 . . 0.5 . . . . . . . . . . . 5654 1 25 3JHNHA . 1 1 32 32 GLN H . . . . 1 1 32 32 GLN HA . . . 3.9988 . . 0.5 . . . . . . . . . . . 5654 1 26 3JHNHA . 1 1 33 33 PHE H . . . . 1 1 33 33 PHE HA . . . 3.8976 . . 0.5 . . . . . . . . . . . 5654 1 27 3JHNHA . 1 1 34 34 PHE H . . . . 1 1 34 34 PHE HA . . . 5.3545 . . 0.5 . . . . . . . . . . . 5654 1 28 3JHNHA . 1 1 35 35 ASN H . . . . 1 1 35 35 ASN HA . . . 3.5319 . . 0.5 . . . . . . . . . . . 5654 1 29 3JHNHA . 1 1 36 36 ASP H . . . . 1 1 36 36 ASP HA . . . 4.1122 . . 0.5 . . . . . . . . . . . 5654 1 30 3JHNHA . 1 1 37 37 ASN H . . . . 1 1 37 37 ASN HA . . . 9.7632 . . 0.5 . . . . . . . . . . . 5654 1 31 3JHNHA . 1 1 38 38 GLY H . . . . 1 1 38 38 GLY HA . . . 5.1984 . . 0.5 . . . . . . . . . . . 5654 1 32 3JHNHA . 1 1 39 39 VAL H . . . . 1 1 39 39 VAL HA . . . 8.0016 . . 0.5 . . . . . . . . . . . 5654 1 33 3JHNHA . 1 1 42 42 GLU H . . . . 1 1 42 42 GLU HA . . . 8.2013 . . 0.5 . . . . . . . . . . . 5654 1 34 3JHNHA . 1 1 43 43 TRP H . . . . 1 1 43 43 TRP HA . . . 5.6961 . . 0.5 . . . . . . . . . . . 5654 1 35 3JHNHA . 1 1 44 44 THR H . . . . 1 1 44 44 THR HA . . . 9.7072 . . 0.5 . . . . . . . . . . . 5654 1 36 3JHNHA . 1 1 45 45 TYR H . . . . 1 1 45 45 TYR HA . . . 5.6975 . . 0.5 . . . . . . . . . . . 5654 1 37 3JHNHA . 1 1 46 46 ASP H . . . . 1 1 46 46 ASP HA . . . 5.9658 . . 0.5 . . . . . . . . . . . 5654 1 38 3JHNHA . 1 1 47 47 ASP H . . . . 1 1 47 47 ASP HA . . . 5.3629 . . 0.5 . . . . . . . . . . . 5654 1 39 3JHNHA . 1 1 48 48 ALA H . . . . 1 1 48 48 ALA HA . . . 3.7655 . . 0.5 . . . . . . . . . . . 5654 1 40 3JHNHA . 1 1 51 51 THR H . . . . 1 1 51 51 THR HA . . . 8.8869 . . 0.5 . . . . . . . . . . . 5654 1 41 3JHNHA . 1 1 52 52 PHE H . . . . 1 1 52 52 PHE HA . . . 6.4453 . . 0.5 . . . . . . . . . . . 5654 1 42 3JHNHA . 1 1 54 54 VAL H . . . . 1 1 54 54 VAL HA . . . 5.8622 . . 0.5 . . . . . . . . . . . 5654 1 43 3JHNHA . 1 1 55 55 THR H . . . . 1 1 55 55 THR HA . . . 8.3319 . . 0.5 . . . . . . . . . . . 5654 1 44 3JHNHA . 1 1 56 56 GLU H . . . . 1 1 56 56 GLU HA . . . 7.2988 . . 0.5 . . . . . . . . . . . 5654 1 stop_ save_