data_25807 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25807 _Entry.Title ; Sidechain chi1 distribution in B3 domain of protein G from extensive sets of residual dipolar couplings ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-09-12 _Entry.Accession_date 2015-09-12 _Entry.Last_release_date 2015-10-12 _Entry.Original_release_date 2015-10-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details ; The backbone structure of the B3 domain of protein G is obtained as a single-conformation fit of an extensive set of backbone and Ca-Cb RDCs measured under multiple alignment orientations. Sidechain chi1 angle distributions are obtained from an ensemble fit to the experimental sidechain RDCs measured under six alignment orientations. Fitted data included separate CB-HB2 and CB-HB3 RDCs when available, as well as their sums (measured separately) as well as Cb-Cg RDCs where available. ; _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 Alexander Grishaev . . . . 25807 2 Fang Li . . . . 25807 3 Jinfa Ying . . . . 25807 4 Adriaan Bax . . . . 25807 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25807 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR . 25807 RDC . 25807 protein . 25807 'sidechain torsion angle distribution' . 25807 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 25807 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 183 25807 '15N chemical shifts' 55 25807 '1H chemical shifts' 272 25807 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 . . 2016-07-22 2015-09-12 update BMRB 'update entry citation' 25807 1 . . 2015-10-12 2015-09-12 original author 'original release' 25807 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N7J 'BMRB Entry Tracking System' 25807 PDB 2OED 'Static model calculated from a subset of the currently used experimental restraints' 25807 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 25807 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26523828 _Citation.Full_citation . _Citation.Title ; Side Chain Conformational Distributions of a Small Protein Derived from Model-Free Analysis of a Large Set of Residual Dipolar Couplings ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 137 _Citation.Journal_issue 46 _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 14798 _Citation.Page_last 14811 _Citation.Year 2015 _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 Fang Li . . . . 25807 1 2 Alexander Grishaev . . . . 25807 1 3 Jinfa Ying . . . . 25807 1 4 Adriaan Bax . . . . 25807 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25807 _Assembly.ID 1 _Assembly.Name 'B3 domain of protein G' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25807 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25807 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GB3 _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 ; MQYKLVINGKTLKGETTTKA VDAETAEKAFKQYANDNGVD GVWTYDDATKTFTVTE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6214.909 _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 . MET . 25807 1 2 . GLN . 25807 1 3 . TYR . 25807 1 4 . LYS . 25807 1 5 . LEU . 25807 1 6 . VAL . 25807 1 7 . ILE . 25807 1 8 . ASN . 25807 1 9 . GLY . 25807 1 10 . LYS . 25807 1 11 . THR . 25807 1 12 . LEU . 25807 1 13 . LYS . 25807 1 14 . GLY . 25807 1 15 . GLU . 25807 1 16 . THR . 25807 1 17 . THR . 25807 1 18 . THR . 25807 1 19 . LYS . 25807 1 20 . ALA . 25807 1 21 . VAL . 25807 1 22 . ASP . 25807 1 23 . ALA . 25807 1 24 . GLU . 25807 1 25 . THR . 25807 1 26 . ALA . 25807 1 27 . GLU . 25807 1 28 . LYS . 25807 1 29 . ALA . 25807 1 30 . PHE . 25807 1 31 . LYS . 25807 1 32 . GLN . 25807 1 33 . TYR . 25807 1 34 . ALA . 25807 1 35 . ASN . 25807 1 36 . ASP . 25807 1 37 . ASN . 25807 1 38 . GLY . 25807 1 39 . VAL . 25807 1 40 . ASP . 25807 1 41 . GLY . 25807 1 42 . VAL . 25807 1 43 . TRP . 25807 1 44 . THR . 25807 1 45 . TYR . 25807 1 46 . ASP . 25807 1 47 . ASP . 25807 1 48 . ALA . 25807 1 49 . THR . 25807 1 50 . LYS . 25807 1 51 . THR . 25807 1 52 . PHE . 25807 1 53 . THR . 25807 1 54 . VAL . 25807 1 55 . THR . 25807 1 56 . GLU . 25807 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 25807 1 . GLN 2 2 25807 1 . TYR 3 3 25807 1 . LYS 4 4 25807 1 . LEU 5 5 25807 1 . VAL 6 6 25807 1 . ILE 7 7 25807 1 . ASN 8 8 25807 1 . GLY 9 9 25807 1 . LYS 10 10 25807 1 . THR 11 11 25807 1 . LEU 12 12 25807 1 . LYS 13 13 25807 1 . GLY 14 14 25807 1 . GLU 15 15 25807 1 . THR 16 16 25807 1 . THR 17 17 25807 1 . THR 18 18 25807 1 . LYS 19 19 25807 1 . ALA 20 20 25807 1 . VAL 21 21 25807 1 . ASP 22 22 25807 1 . ALA 23 23 25807 1 . GLU 24 24 25807 1 . THR 25 25 25807 1 . ALA 26 26 25807 1 . GLU 27 27 25807 1 . LYS 28 28 25807 1 . ALA 29 29 25807 1 . PHE 30 30 25807 1 . LYS 31 31 25807 1 . GLN 32 32 25807 1 . TYR 33 33 25807 1 . ALA 34 34 25807 1 . ASN 35 35 25807 1 . ASP 36 36 25807 1 . ASN 37 37 25807 1 . GLY 38 38 25807 1 . VAL 39 39 25807 1 . ASP 40 40 25807 1 . GLY 41 41 25807 1 . VAL 42 42 25807 1 . TRP 43 43 25807 1 . THR 44 44 25807 1 . TYR 45 45 25807 1 . ASP 46 46 25807 1 . ASP 47 47 25807 1 . ALA 48 48 25807 1 . THR 49 49 25807 1 . LYS 50 50 25807 1 . THR 51 51 25807 1 . PHE 52 52 25807 1 . THR 53 53 25807 1 . VAL 54 54 25807 1 . THR 55 55 25807 1 . GLU 56 56 25807 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 25807 _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 . 1320 organism . "Streptococcus sp. 'group G'" firmicutes . . Bacteria . . . . . . . . . . . . . . . . 25807 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 25807 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . BL21-DE3 . . . 25807 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1_1 _Sample.Entry_ID 25807 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'wild-type GB3' '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 2.5 . . mM . . . . 25807 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25807 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25807 1 stop_ save_ save_sample_1_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_1_2 _Sample.Entry_ID 25807 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'wild-type GB3' '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 2.5 . . mM . . . . 25807 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25807 2 stop_ save_ save_sample_1_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_1_3 _Sample.Entry_ID 25807 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB3-K19A/V42E/D47K '[U-100% 13C; U-100% 15N; U-75% 2H]' . . 1 $entity . . 2.5 . . mM . . . . 25807 3 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25807 3 stop_ save_ save_sample_1_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_1_4 _Sample.Entry_ID 25807 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'wild-type GB3' '[U-13C; U-15N; U-2H]' . . 1 $entity . . 2.5 . . mM . . . . 25807 4 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25807 4 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25807 4 stop_ save_ save_sample_2_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_2_1 _Sample.Entry_ID 25807 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB3-K4A/K19E/V42E-CHis6 '[U-13C; U-15N]' . . 1 $entity . . 0.9 . . mM . . . . 25807 5 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25807 5 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25807 5 stop_ save_ save_sample_2_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2_2 _Sample.Entry_ID 25807 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB3-K4A/K19E/V42E-CHis6 '[U-13C; U-15N]' . . 1 $entity . . 0.9 . . mM . . . . 25807 6 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25807 6 stop_ save_ save_sample_2_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_2_3 _Sample.Entry_ID 25807 _Sample.ID 7 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB3-K4A/K19E/V42E-CHis6 '[U-100% 13C; U-100% 15N; U-75% 2H]' . . 1 $entity . . 0.9 . . mM . . . . 25807 7 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25807 7 stop_ save_ save_sample_2_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_2_4 _Sample.Entry_ID 25807 _Sample.ID 8 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB3-K4A/K19E/V42E-CHis6 '[U-13C; U-15N; U-2H]' . . 1 $entity . . 0.9 . . mM . . . . 25807 8 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25807 8 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25807 8 stop_ save_ save_sample_3_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_3_1 _Sample.Entry_ID 25807 _Sample.ID 9 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB3-K19A/V42E/D47K '[U-13C; U-15N]' . . 1 $entity . . 1.3 . . mM . . . . 25807 9 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25807 9 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25807 9 stop_ save_ save_sample_3_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_3_2 _Sample.Entry_ID 25807 _Sample.ID 10 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB3-K19A/V42E/D47K '[U-13C; U-15N]' . . 1 $entity . . 1.3 . . mM . . . . 25807 10 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25807 10 stop_ save_ save_sample_3_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3_3 _Sample.Entry_ID 25807 _Sample.ID 11 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB3-K19A/V42E/D47K '[U-100% 13C; U-100% 15N; U-75% 2H]' . . 1 $entity . . 1.3 . . mM . . . . 25807 11 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25807 11 stop_ save_ save_sample_3_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_3_4 _Sample.Entry_ID 25807 _Sample.ID 12 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB3-K19A/V42E/D47K '[U-13C; U-15N; U-2H]' . . 1 $entity . . 1.3 . . mM . . . . 25807 12 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25807 12 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25807 12 stop_ save_ save_sample_4_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_4_1 _Sample.Entry_ID 25807 _Sample.ID 13 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB3-K4A/K19E/V42E '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 2.0 . . mM . . . . 25807 13 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25807 13 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25807 13 stop_ save_ save_sample_4_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_4_2 _Sample.Entry_ID 25807 _Sample.ID 14 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB3-K4A/K19E/V42E '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 2.0 . . mM . . . . 25807 14 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25807 14 stop_ save_ save_sample_4_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_4_3 _Sample.Entry_ID 25807 _Sample.ID 15 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB3-K4A/K19E/V42E '[U-100% 13C; U-100% 15N; U-75% 2H]' . . 1 $entity . . 2.0 . . mM . . . . 25807 15 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25807 15 stop_ save_ save_sample_4_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4_4 _Sample.Entry_ID 25807 _Sample.ID 16 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB3-K4A/K19E/V42E '[U-13C; U-15N; U-2H]' . . 1 $entity . . 2.0 . . mM . . . . 25807 16 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25807 16 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25807 16 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 25807 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 25807 1 pH 6.5 . pH 25807 1 pressure 1 . atm 25807 1 temperature 293 . K 25807 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25807 _Software.ID 1 _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' . . 25807 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25807 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25807 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25807 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25807 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25807 _Software.ID 3 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25807 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25807 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25807 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25807 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 25807 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance III' . 600 . . . 25807 1 2 spectrometer_2 Bruker 'Avance III' . 900 . . . 25807 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 25807 _Experiment_list.ID 1 _Experiment_list.Details ; The same set of experiments is also performed for mutant samples 2, 3 and 4. ; 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 ARTSY no . . . . . . . . . . 1 $sample_1_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25807 1 2 ARTSY no . . . . . . . . . . 1 $sample_1_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25807 1 3 ARTSY no . . . . . . . . . . 4 $sample_1_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25807 1 4 ARTSY no . . . . . . . . . . 4 $sample_1_4 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25807 1 5 CT-HN(COCA)CB no . . . . . . . . . . 1 $sample_1_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25807 1 6 CT-HN(COCA)CB no . . . . . . . . . . 1 $sample_1_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25807 1 7 '1H-13C HSQC' no . . . . . . . . . . 2 $sample_1_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25807 1 8 '1H-13C HSQC' no . . . . . . . . . . 2 $sample_1_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25807 1 9 '1H-13C CT-HSQC' no . . . . . . . . . . 2 $sample_1_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25807 1 10 '1H-13C CT-HSQC' no . . . . . . . . . . 2 $sample_1_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25807 1 11 'DEPT-filtered 1H-13C CT-HSQC' no . . . . . . . . . . 3 $sample_1_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25807 1 12 'DEPT-filtered 1H-13C CT-HSQC' no . . . . . . . . . . 3 $sample_1_3 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25807 1 13 HN(CO)CA no . . . . . . . . . . 4 $sample_1_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25807 1 14 HN(CO)CA no . . . . . . . . . . 4 $sample_1_4 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25807 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25807 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25807 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25807 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 5 CT-HN(COCA)CB . . . 25807 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 2 2 GLN CB C 13 30.60 0.02 . . . . . A 2 GLN CB . 25807 1 2 . 1 1 3 3 TYR CB C 13 43.59 0.02 . . . . . A 3 TYR CB . 25807 1 3 . 1 1 4 4 LYS CB C 13 36.18 0.02 . . . . . A 4 LYS CB . 25807 1 4 . 1 1 5 5 LEU CB C 13 42.52 0.02 . . . . . A 5 LEU CB . 25807 1 5 . 1 1 6 6 VAL CB C 13 32.84 0.02 . . . . . A 6 VAL CB . 25807 1 6 . 1 1 7 7 ILE CB C 13 39.25 0.02 . . . . . A 7 ILE CB . 25807 1 7 . 1 1 8 8 ASN CB C 13 37.79 0.02 . . . . . A 8 ASN CB . 25807 1 8 . 1 1 10 10 LYS CB C 13 32.62 0.02 . . . . . A 10 LYS CB . 25807 1 9 . 1 1 11 11 THR CB C 13 69.87 0.02 . . . . . A 11 THR CB . 25807 1 10 . 1 1 12 12 LEU CB C 13 43.37 0.02 . . . . . A 12 LEU CB . 25807 1 11 . 1 1 13 13 LYS CB C 13 34.74 0.02 . . . . . A 13 LYS CB . 25807 1 12 . 1 1 15 15 GLU CB C 13 34.00 0.02 . . . . . A 15 GLU CB . 25807 1 13 . 1 1 16 16 THR CB C 13 69.52 0.02 . . . . . A 16 THR CB . 25807 1 14 . 1 1 17 17 THR CB C 13 73.33 0.02 . . . . . A 17 THR CB . 25807 1 15 . 1 1 18 18 THR CB C 13 69.99 0.02 . . . . . A 18 THR CB . 25807 1 16 . 1 1 19 19 LYS CB C 13 33.69 0.02 . . . . . A 19 LYS CB . 25807 1 17 . 1 1 20 20 ALA CB C 13 23.79 0.02 . . . . . A 20 ALA CB . 25807 1 18 . 1 1 21 21 VAL CB C 13 32.04 0.02 . . . . . A 21 VAL CB . 25807 1 19 . 1 1 22 22 ASP CB C 13 42.38 0.02 . . . . . A 22 ASP CB . 25807 1 20 . 1 1 23 23 ALA CB C 13 17.61 0.02 . . . . . A 23 ALA CB . 25807 1 21 . 1 1 24 24 GLU CB C 13 29.05 0.02 . . . . . A 24 GLU CB . 25807 1 22 . 1 1 25 25 THR CB C 13 67.89 0.02 . . . . . A 25 THR CB . 25807 1 23 . 1 1 26 26 ALA CB C 13 17.55 0.02 . . . . . A 26 ALA CB . 25807 1 24 . 1 1 27 27 GLU CB C 13 29.18 0.02 . . . . . A 27 GLU CB . 25807 1 25 . 1 1 28 28 LYS CB C 13 32.41 0.02 . . . . . A 28 LYS CB . 25807 1 26 . 1 1 29 29 ALA CB C 13 17.40 0.02 . . . . . A 29 ALA CB . 25807 1 27 . 1 1 30 30 PHE CB C 13 37.63 0.02 . . . . . A 30 PHE CB . 25807 1 28 . 1 1 31 31 LYS CB C 13 31.57 0.02 . . . . . A 31 LYS CB . 25807 1 29 . 1 1 32 32 GLN CB C 13 28.25 0.02 . . . . . A 32 GLN CB . 25807 1 30 . 1 1 33 33 TYR CB C 13 38.60 0.02 . . . . . A 33 TYR CB . 25807 1 31 . 1 1 34 34 ALA CB C 13 17.86 0.02 . . . . . A 34 ALA CB . 25807 1 32 . 1 1 35 35 ASN CB C 13 38.78 0.02 . . . . . A 35 ASN CB . 25807 1 33 . 1 1 36 36 ASP CB C 13 40.03 0.02 . . . . . A 36 ASP CB . 25807 1 34 . 1 1 37 37 ASN CB C 13 40.10 0.02 . . . . . A 37 ASN CB . 25807 1 35 . 1 1 39 39 VAL CB C 13 33.39 0.02 . . . . . A 39 VAL CB . 25807 1 36 . 1 1 40 40 ASP CB C 13 42.99 0.02 . . . . . A 40 ASP CB . 25807 1 37 . 1 1 42 42 VAL CB C 13 33.57 0.02 . . . . . A 42 VAL CB . 25807 1 38 . 1 1 43 43 TRP CB C 13 30.27 0.02 . . . . . A 43 TRP CB . 25807 1 39 . 1 1 44 44 THR CB C 13 72.37 0.02 . . . . . A 44 THR CB . 25807 1 40 . 1 1 45 45 TYR CB C 13 41.58 0.02 . . . . . A 45 TYR CB . 25807 1 41 . 1 1 46 46 ASP CB C 13 43.14 0.02 . . . . . A 46 ASP CB . 25807 1 42 . 1 1 47 47 ASP CB C 13 42.18 0.02 . . . . . A 47 ASP CB . 25807 1 43 . 1 1 48 48 ALA CB C 13 18.30 0.02 . . . . . A 48 ALA CB . 25807 1 44 . 1 1 49 49 THR CB C 13 70.19 0.02 . . . . . A 49 THR CB . 25807 1 45 . 1 1 50 50 LYS CB C 13 29.36 0.02 . . . . . A 50 LYS CB . 25807 1 46 . 1 1 51 51 THR CB C 13 72.11 0.02 . . . . . A 51 THR CB . 25807 1 47 . 1 1 52 52 PHE CB C 13 42.64 0.02 . . . . . A 52 PHE CB . 25807 1 48 . 1 1 53 53 THR CB C 13 70.99 0.02 . . . . . A 53 THR CB . 25807 1 49 . 1 1 54 54 VAL CB C 13 32.45 0.02 . . . . . A 54 VAL CB . 25807 1 50 . 1 1 55 55 THR CB C 13 70.81 0.02 . . . . . A 55 THR CB . 25807 1 51 . 1 1 56 56 GLU CB C 13 32.04 0.02 . . . . . A 56 GLU CB . 25807 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 25807 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 5 CT-HN(COCA)CB . . . 25807 2 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 4.171 0.010 . 1 . . . A 1 MET HA . 25807 2 2 . 1 1 1 1 MET HB2 H 1 2.132 0.010 . 1 . . . A 1 MET HB2 . 25807 2 3 . 1 1 1 1 MET HB3 H 1 2.247 0.010 . 1 . . . A 1 MET HB3 . 25807 2 4 . 1 1 1 1 MET C C 13 171.287 0.100 . 1 . . . A 1 MET C . 25807 2 5 . 1 1 1 1 MET CA C 13 54.344 0.100 . 1 . . . A 1 MET CA . 25807 2 6 . 1 1 2 2 GLN H H 1 8.416 0.010 . 1 . . . A 2 GLN H . 25807 2 7 . 1 1 2 2 GLN HA H 1 5.087 0.010 . 1 . . . A 2 GLN HA . 25807 2 8 . 1 1 2 2 GLN HB2 H 1 2.046 0.010 . 1 . . . A 2 GLN HB2 . 25807 2 9 . 1 1 2 2 GLN HB3 H 1 1.931 0.010 . 1 . . . A 2 GLN HB3 . 25807 2 10 . 1 1 2 2 GLN C C 13 174.361 0.100 . 1 . . . A 2 GLN C . 25807 2 11 . 1 1 2 2 GLN CA C 13 54.344 0.100 . 1 . . . A 2 GLN CA . 25807 2 12 . 1 1 2 2 GLN N N 15 123.321 0.100 . 1 . . . A 2 GLN N . 25807 2 13 . 1 1 3 3 TYR H H 1 9.127 0.010 . 1 . . . A 3 TYR H . 25807 2 14 . 1 1 3 3 TYR HA H 1 5.403 0.010 . 1 . . . A 3 TYR HA . 25807 2 15 . 1 1 3 3 TYR HB2 H 1 3.464 0.010 . 1 . . . A 3 TYR HB2 . 25807 2 16 . 1 1 3 3 TYR HB3 H 1 2.771 0.010 . 1 . . . A 3 TYR HB3 . 25807 2 17 . 1 1 3 3 TYR C C 13 174.737 0.100 . 1 . . . A 3 TYR C . 25807 2 18 . 1 1 3 3 TYR CA C 13 57.159 0.100 . 1 . . . A 3 TYR CA . 25807 2 19 . 1 1 3 3 TYR N N 15 124.249 0.100 . 1 . . . A 3 TYR N . 25807 2 20 . 1 1 4 4 LYS H H 1 9.156 0.010 . 1 . . . A 4 LYS H . 25807 2 21 . 1 1 4 4 LYS HA H 1 5.242 0.010 . 1 . . . A 4 LYS HA . 25807 2 22 . 1 1 4 4 LYS HB2 H 1 2.063 0.010 . 1 . . . A 4 LYS HB2 . 25807 2 23 . 1 1 4 4 LYS HB3 H 1 1.916 0.010 . 1 . . . A 4 LYS HB3 . 25807 2 24 . 1 1 4 4 LYS C C 13 172.828 0.100 . 1 . . . A 4 LYS C . 25807 2 25 . 1 1 4 4 LYS CA C 13 55.140 0.100 . 1 . . . A 4 LYS CA . 25807 2 26 . 1 1 4 4 LYS N N 15 122.647 0.100 . 1 . . . A 4 LYS N . 25807 2 27 . 1 1 5 5 LEU H H 1 8.684 0.010 . 1 . . . A 5 LEU H . 25807 2 28 . 1 1 5 5 LEU HA H 1 4.997 0.010 . 1 . . . A 5 LEU HA . 25807 2 29 . 1 1 5 5 LEU HB2 H 1 0.799 0.010 . 1 . . . A 5 LEU HB2 . 25807 2 30 . 1 1 5 5 LEU HB3 H 1 -1.149 0.010 . 1 . . . A 5 LEU HB3 . 25807 2 31 . 1 1 5 5 LEU C C 13 174.651 0.100 . 1 . . . A 5 LEU C . 25807 2 32 . 1 1 5 5 LEU CA C 13 52.687 0.100 . 1 . . . A 5 LEU CA . 25807 2 33 . 1 1 5 5 LEU N N 15 126.611 0.100 . 1 . . . A 5 LEU N . 25807 2 34 . 1 1 6 6 VAL H H 1 9.220 0.010 . 1 . . . A 6 VAL H . 25807 2 35 . 1 1 6 6 VAL HA H 1 4.196 0.010 . 1 . . . A 6 VAL HA . 25807 2 36 . 1 1 6 6 VAL HB H 1 2.104 0.010 . 1 . . . A 6 VAL HB . 25807 2 37 . 1 1 6 6 VAL HG11 H 1 0.837 0.010 . 1 . . . A 6 VAL HG11 . 25807 2 38 . 1 1 6 6 VAL HG12 H 1 0.837 0.010 . 1 . . . A 6 VAL HG12 . 25807 2 39 . 1 1 6 6 VAL HG13 H 1 0.837 0.010 . 1 . . . A 6 VAL HG13 . 25807 2 40 . 1 1 6 6 VAL HG21 H 1 0.864 0.010 . 1 . . . A 6 VAL HG21 . 25807 2 41 . 1 1 6 6 VAL HG22 H 1 0.864 0.010 . 1 . . . A 6 VAL HG22 . 25807 2 42 . 1 1 6 6 VAL HG23 H 1 0.864 0.010 . 1 . . . A 6 VAL HG23 . 25807 2 43 . 1 1 6 6 VAL C C 13 174.423 0.100 . 1 . . . A 6 VAL C . 25807 2 44 . 1 1 6 6 VAL CA C 13 61.998 0.100 . 1 . . . A 6 VAL CA . 25807 2 45 . 1 1 6 6 VAL CG1 C 13 20.790 0.100 . 1 . . . A 6 VAL CG1 . 25807 2 46 . 1 1 6 6 VAL CG2 C 13 21.124 0.100 . 1 . . . A 6 VAL CG2 . 25807 2 47 . 1 1 6 6 VAL N N 15 127.197 0.100 . 1 . . . A 6 VAL N . 25807 2 48 . 1 1 7 7 ILE H H 1 8.831 0.010 . 1 . . . A 7 ILE H . 25807 2 49 . 1 1 7 7 ILE HA H 1 4.117 0.010 . 1 . . . A 7 ILE HA . 25807 2 50 . 1 1 7 7 ILE HB H 1 1.578 0.010 . 1 . . . A 7 ILE HB . 25807 2 51 . 1 1 7 7 ILE HG21 H 1 0.738 0.010 . 1 . . . A 7 ILE HG21 . 25807 2 52 . 1 1 7 7 ILE HG22 H 1 0.738 0.010 . 1 . . . A 7 ILE HG22 . 25807 2 53 . 1 1 7 7 ILE HG23 H 1 0.738 0.010 . 1 . . . A 7 ILE HG23 . 25807 2 54 . 1 1 7 7 ILE C C 13 175.073 0.100 . 1 . . . A 7 ILE C . 25807 2 55 . 1 1 7 7 ILE CA C 13 60.522 0.100 . 1 . . . A 7 ILE CA . 25807 2 56 . 1 1 7 7 ILE CG2 C 13 18.414 0.100 . 1 . . . A 7 ILE CG2 . 25807 2 57 . 1 1 7 7 ILE N N 15 125.591 0.100 . 1 . . . A 7 ILE N . 25807 2 58 . 1 1 8 8 ASN H H 1 9.039 0.010 . 1 . . . A 8 ASN H . 25807 2 59 . 1 1 8 8 ASN HA H 1 5.313 0.010 . 1 . . . A 8 ASN HA . 25807 2 60 . 1 1 8 8 ASN HB2 H 1 2.992 0.010 . 1 . . . A 8 ASN HB2 . 25807 2 61 . 1 1 8 8 ASN HB3 H 1 2.536 0.010 . 1 . . . A 8 ASN HB3 . 25807 2 62 . 1 1 8 8 ASN C C 13 175.592 0.100 . 1 . . . A 8 ASN C . 25807 2 63 . 1 1 8 8 ASN CA C 13 50.718 0.100 . 1 . . . A 8 ASN CA . 25807 2 64 . 1 1 8 8 ASN N N 15 129.173 0.100 . 1 . . . A 8 ASN N . 25807 2 65 . 1 1 9 9 GLY H H 1 7.984 0.010 . 1 . . . A 9 GLY H . 25807 2 66 . 1 1 9 9 GLY HA2 H 1 4.450 0.010 . 1 . . . A 9 GLY HA2 . 25807 2 67 . 1 1 9 9 GLY HA3 H 1 4.091 0.010 . 1 . . . A 9 GLY HA3 . 25807 2 68 . 1 1 9 9 GLY C C 13 173.645 0.100 . 1 . . . A 9 GLY C . 25807 2 69 . 1 1 9 9 GLY CA C 13 44.398 0.100 . 1 . . . A 9 GLY CA . 25807 2 70 . 1 1 9 9 GLY N N 15 110.433 0.100 . 1 . . . A 9 GLY N . 25807 2 71 . 1 1 10 10 LYS H H 1 9.577 0.010 . 1 . . . A 10 LYS H . 25807 2 72 . 1 1 10 10 LYS HA H 1 4.090 0.010 . 1 . . . A 10 LYS HA . 25807 2 73 . 1 1 10 10 LYS HB2 H 1 1.843 0.010 . 1 . . . A 10 LYS HB2 . 25807 2 74 . 1 1 10 10 LYS HB3 H 1 1.843 0.010 . 1 . . . A 10 LYS HB3 . 25807 2 75 . 1 1 10 10 LYS C C 13 178.974 0.100 . 1 . . . A 10 LYS C . 25807 2 76 . 1 1 10 10 LYS CA C 13 58.988 0.100 . 1 . . . A 10 LYS CA . 25807 2 77 . 1 1 10 10 LYS N N 15 120.798 0.100 . 1 . . . A 10 LYS N . 25807 2 78 . 1 1 11 11 THR H H 1 8.836 0.010 . 1 . . . A 11 THR H . 25807 2 79 . 1 1 11 11 THR HA H 1 4.412 0.010 . 1 . . . A 11 THR HA . 25807 2 80 . 1 1 11 11 THR HB H 1 4.198 0.010 . 1 . . . A 11 THR HB . 25807 2 81 . 1 1 11 11 THR HG21 H 1 1.144 0.010 . 1 . . . A 11 THR HG21 . 25807 2 82 . 1 1 11 11 THR HG22 H 1 1.144 0.010 . 1 . . . A 11 THR HG22 . 25807 2 83 . 1 1 11 11 THR HG23 H 1 1.144 0.010 . 1 . . . A 11 THR HG23 . 25807 2 84 . 1 1 11 11 THR C C 13 173.755 0.100 . 1 . . . A 11 THR C . 25807 2 85 . 1 1 11 11 THR CA C 13 62.026 0.100 . 1 . . . A 11 THR CA . 25807 2 86 . 1 1 11 11 THR CG2 C 13 21.605 0.100 . 1 . . . A 11 THR CG2 . 25807 2 87 . 1 1 11 11 THR N N 15 108.932 0.100 . 1 . . . A 11 THR N . 25807 2 88 . 1 1 12 12 LEU H H 1 7.640 0.010 . 1 . . . A 12 LEU H . 25807 2 89 . 1 1 12 12 LEU HA H 1 4.455 0.010 . 1 . . . A 12 LEU HA . 25807 2 90 . 1 1 12 12 LEU HB2 H 1 1.618 0.010 . 1 . . . A 12 LEU HB2 . 25807 2 91 . 1 1 12 12 LEU HB3 H 1 1.406 0.010 . 1 . . . A 12 LEU HB3 . 25807 2 92 . 1 1 12 12 LEU C C 13 173.437 0.100 . 1 . . . A 12 LEU C . 25807 2 93 . 1 1 12 12 LEU CA C 13 54.907 0.100 . 1 . . . A 12 LEU CA . 25807 2 94 . 1 1 12 12 LEU N N 15 125.856 0.100 . 1 . . . A 12 LEU N . 25807 2 95 . 1 1 13 13 LYS H H 1 8.190 0.010 . 1 . . . A 13 LYS H . 25807 2 96 . 1 1 13 13 LYS HA H 1 5.153 0.010 . 1 . . . A 13 LYS HA . 25807 2 97 . 1 1 13 13 LYS HB2 H 1 1.906 0.010 . 1 . . . A 13 LYS HB2 . 25807 2 98 . 1 1 13 13 LYS HB3 H 1 1.751 0.010 . 1 . . . A 13 LYS HB3 . 25807 2 99 . 1 1 13 13 LYS C C 13 176.452 0.100 . 1 . . . A 13 LYS C . 25807 2 100 . 1 1 13 13 LYS CA C 13 53.773 0.100 . 1 . . . A 13 LYS CA . 25807 2 101 . 1 1 13 13 LYS N N 15 123.783 0.100 . 1 . . . A 13 LYS N . 25807 2 102 . 1 1 14 14 GLY H H 1 8.375 0.010 . 1 . . . A 14 GLY H . 25807 2 103 . 1 1 14 14 GLY HA2 H 1 4.153 0.010 . 1 . . . A 14 GLY HA2 . 25807 2 104 . 1 1 14 14 GLY HA3 H 1 4.259 0.010 . 1 . . . A 14 GLY HA3 . 25807 2 105 . 1 1 14 14 GLY C C 13 171.192 0.100 . 1 . . . A 14 GLY C . 25807 2 106 . 1 1 14 14 GLY CA C 13 45.099 0.100 . 1 . . . A 14 GLY CA . 25807 2 107 . 1 1 14 14 GLY N N 15 109.375 0.100 . 1 . . . A 14 GLY N . 25807 2 108 . 1 1 15 15 GLU H H 1 8.466 0.010 . 1 . . . A 15 GLU H . 25807 2 109 . 1 1 15 15 GLU HA H 1 5.639 0.010 . 1 . . . A 15 GLU HA . 25807 2 110 . 1 1 15 15 GLU HB2 H 1 2.058 0.010 . 2 . . . A 15 GLU HB2 . 25807 2 111 . 1 1 15 15 GLU HB3 H 1 1.939 0.010 . 2 . . . A 15 GLU HB3 . 25807 2 112 . 1 1 15 15 GLU C C 13 175.468 0.100 . 1 . . . A 15 GLU C . 25807 2 113 . 1 1 15 15 GLU CA C 13 54.511 0.100 . 1 . . . A 15 GLU CA . 25807 2 114 . 1 1 15 15 GLU N N 15 118.289 0.100 . 1 . . . A 15 GLU N . 25807 2 115 . 1 1 16 16 THR H H 1 8.872 0.010 . 1 . . . A 16 THR H . 25807 2 116 . 1 1 16 16 THR HA H 1 4.751 0.010 . 1 . . . A 16 THR HA . 25807 2 117 . 1 1 16 16 THR HB H 1 3.947 0.010 . 1 . . . A 16 THR HB . 25807 2 118 . 1 1 16 16 THR HG21 H 1 0.474 0.010 . 1 . . . A 16 THR HG21 . 25807 2 119 . 1 1 16 16 THR HG22 H 1 0.474 0.010 . 1 . . . A 16 THR HG22 . 25807 2 120 . 1 1 16 16 THR HG23 H 1 0.474 0.010 . 1 . . . A 16 THR HG23 . 25807 2 121 . 1 1 16 16 THR C C 13 172.152 0.100 . 1 . . . A 16 THR C . 25807 2 122 . 1 1 16 16 THR CA C 13 60.485 0.100 . 1 . . . A 16 THR CA . 25807 2 123 . 1 1 16 16 THR CG2 C 13 19.040 0.100 . 1 . . . A 16 THR CG2 . 25807 2 124 . 1 1 16 16 THR N N 15 115.678 0.100 . 1 . . . A 16 THR N . 25807 2 125 . 1 1 17 17 THR H H 1 8.181 0.010 . 1 . . . A 17 THR H . 25807 2 126 . 1 1 17 17 THR HA H 1 5.820 0.010 . 1 . . . A 17 THR HA . 25807 2 127 . 1 1 17 17 THR HB H 1 4.305 0.010 . 1 . . . A 17 THR HB . 25807 2 128 . 1 1 17 17 THR HG21 H 1 1.220 0.010 . 1 . . . A 17 THR HG21 . 25807 2 129 . 1 1 17 17 THR HG22 H 1 1.220 0.010 . 1 . . . A 17 THR HG22 . 25807 2 130 . 1 1 17 17 THR HG23 H 1 1.220 0.010 . 1 . . . A 17 THR HG23 . 25807 2 131 . 1 1 17 17 THR C C 13 173.889 0.100 . 1 . . . A 17 THR C . 25807 2 132 . 1 1 17 17 THR CA C 13 59.827 0.100 . 1 . . . A 17 THR CA . 25807 2 133 . 1 1 17 17 THR CG2 C 13 21.123 0.100 . 1 . . . A 17 THR CG2 . 25807 2 134 . 1 1 17 17 THR N N 15 111.778 0.100 . 1 . . . A 17 THR N . 25807 2 135 . 1 1 18 18 THR H H 1 8.979 0.010 . 1 . . . A 18 THR H . 25807 2 136 . 1 1 18 18 THR HA H 1 4.671 0.010 . 1 . . . A 18 THR HA . 25807 2 137 . 1 1 18 18 THR HB H 1 3.809 0.010 . 1 . . . A 18 THR HB . 25807 2 138 . 1 1 18 18 THR HG21 H 1 0.461 0.010 . 1 . . . A 18 THR HG21 . 25807 2 139 . 1 1 18 18 THR HG22 H 1 0.461 0.010 . 1 . . . A 18 THR HG22 . 25807 2 140 . 1 1 18 18 THR HG23 H 1 0.461 0.010 . 1 . . . A 18 THR HG23 . 25807 2 141 . 1 1 18 18 THR C C 13 171.176 0.100 . 1 . . . A 18 THR C . 25807 2 142 . 1 1 18 18 THR CA C 13 61.917 0.100 . 1 . . . A 18 THR CA . 25807 2 143 . 1 1 18 18 THR CG2 C 13 19.129 0.100 . 1 . . . A 18 THR CG2 . 25807 2 144 . 1 1 18 18 THR N N 15 115.170 0.100 . 1 . . . A 18 THR N . 25807 2 145 . 1 1 19 19 LYS H H 1 7.999 0.010 . 1 . . . A 19 LYS H . 25807 2 146 . 1 1 19 19 LYS HA H 1 5.359 0.010 . 1 . . . A 19 LYS HA . 25807 2 147 . 1 1 19 19 LYS HB2 H 1 1.759 0.010 . 1 . . . A 19 LYS HB2 . 25807 2 148 . 1 1 19 19 LYS HB3 H 1 1.759 0.010 . 1 . . . A 19 LYS HB3 . 25807 2 149 . 1 1 19 19 LYS C C 13 175.915 0.100 . 1 . . . A 19 LYS C . 25807 2 150 . 1 1 19 19 LYS CA C 13 54.933 0.100 . 1 . . . A 19 LYS CA . 25807 2 151 . 1 1 19 19 LYS N N 15 124.384 0.100 . 1 . . . A 19 LYS N . 25807 2 152 . 1 1 20 20 ALA H H 1 9.176 0.010 . 1 . . . A 20 ALA H . 25807 2 153 . 1 1 20 20 ALA HA H 1 4.817 0.010 . 1 . . . A 20 ALA HA . 25807 2 154 . 1 1 20 20 ALA HB1 H 1 1.370 0.010 . 1 . . . A 20 ALA HB1 . 25807 2 155 . 1 1 20 20 ALA HB2 H 1 1.370 0.010 . 1 . . . A 20 ALA HB2 . 25807 2 156 . 1 1 20 20 ALA HB3 H 1 1.370 0.010 . 1 . . . A 20 ALA HB3 . 25807 2 157 . 1 1 20 20 ALA C C 13 177.437 0.100 . 1 . . . A 20 ALA C . 25807 2 158 . 1 1 20 20 ALA CA C 13 50.880 0.100 . 1 . . . A 20 ALA CA . 25807 2 159 . 1 1 20 20 ALA N N 15 124.802 0.100 . 1 . . . A 20 ALA N . 25807 2 160 . 1 1 21 21 VAL H H 1 8.551 0.010 . 1 . . . A 21 VAL H . 25807 2 161 . 1 1 21 21 VAL HA H 1 4.136 0.010 . 1 . . . A 21 VAL HA . 25807 2 162 . 1 1 21 21 VAL HB H 1 2.215 0.010 . 1 . . . A 21 VAL HB . 25807 2 163 . 1 1 21 21 VAL HG11 H 1 1.010 0.010 . 1 . . . A 21 VAL HG11 . 25807 2 164 . 1 1 21 21 VAL HG12 H 1 1.010 0.010 . 1 . . . A 21 VAL HG12 . 25807 2 165 . 1 1 21 21 VAL HG13 H 1 1.010 0.010 . 1 . . . A 21 VAL HG13 . 25807 2 166 . 1 1 21 21 VAL HG21 H 1 1.003 0.010 . 1 . . . A 21 VAL HG21 . 25807 2 167 . 1 1 21 21 VAL HG22 H 1 1.003 0.010 . 1 . . . A 21 VAL HG22 . 25807 2 168 . 1 1 21 21 VAL HG23 H 1 1.003 0.010 . 1 . . . A 21 VAL HG23 . 25807 2 169 . 1 1 21 21 VAL C C 13 174.961 0.100 . 1 . . . A 21 VAL C . 25807 2 170 . 1 1 21 21 VAL CA C 13 63.308 0.100 . 1 . . . A 21 VAL CA . 25807 2 171 . 1 1 21 21 VAL CG1 C 13 20.776 0.100 . 1 . . . A 21 VAL CG1 . 25807 2 172 . 1 1 21 21 VAL CG2 C 13 19.857 0.100 . 1 . . . A 21 VAL CG2 . 25807 2 173 . 1 1 21 21 VAL N N 15 115.439 0.100 . 1 . . . A 21 VAL N . 25807 2 174 . 1 1 22 22 ASP H H 1 7.373 0.010 . 1 . . . A 22 ASP H . 25807 2 175 . 1 1 22 22 ASP HA H 1 4.754 0.010 . 1 . . . A 22 ASP HA . 25807 2 176 . 1 1 22 22 ASP HB2 H 1 2.956 0.010 . 1 . . . A 22 ASP HB2 . 25807 2 177 . 1 1 22 22 ASP HB3 H 1 3.117 0.010 . 1 . . . A 22 ASP HB3 . 25807 2 178 . 1 1 22 22 ASP C C 13 174.798 0.100 . 1 . . . A 22 ASP C . 25807 2 179 . 1 1 22 22 ASP CA C 13 52.514 0.100 . 1 . . . A 22 ASP CA . 25807 2 180 . 1 1 22 22 ASP N N 15 115.403 0.100 . 1 . . . A 22 ASP N . 25807 2 181 . 1 1 23 23 ALA H H 1 8.393 0.010 . 1 . . . A 23 ALA H . 25807 2 182 . 1 1 23 23 ALA HA H 1 3.374 0.010 . 1 . . . A 23 ALA HA . 25807 2 183 . 1 1 23 23 ALA HB1 H 1 1.208 0.010 . 1 . . . A 23 ALA HB1 . 25807 2 184 . 1 1 23 23 ALA HB2 H 1 1.208 0.010 . 1 . . . A 23 ALA HB2 . 25807 2 185 . 1 1 23 23 ALA HB3 H 1 1.208 0.010 . 1 . . . A 23 ALA HB3 . 25807 2 186 . 1 1 23 23 ALA C C 13 179.383 0.100 . 1 . . . A 23 ALA C . 25807 2 187 . 1 1 23 23 ALA CA C 13 54.559 0.100 . 1 . . . A 23 ALA CA . 25807 2 188 . 1 1 23 23 ALA N N 15 121.205 0.100 . 1 . . . A 23 ALA N . 25807 2 189 . 1 1 24 24 GLU H H 1 8.487 0.010 . 1 . . . A 24 GLU H . 25807 2 190 . 1 1 24 24 GLU HA H 1 3.886 0.010 . 1 . . . A 24 GLU HA . 25807 2 191 . 1 1 24 24 GLU HB2 H 1 1.827 0.010 . 1 . . . A 24 GLU HB2 . 25807 2 192 . 1 1 24 24 GLU HB3 H 1 2.003 0.010 . 1 . . . A 24 GLU HB3 . 25807 2 193 . 1 1 24 24 GLU C C 13 179.303 0.100 . 1 . . . A 24 GLU C . 25807 2 194 . 1 1 24 24 GLU CA C 13 66.844 0.100 . 1 . . . A 24 GLU CA . 25807 2 195 . 1 1 24 24 GLU N N 15 119.144 0.100 . 1 . . . A 24 GLU N . 25807 2 196 . 1 1 25 25 THR H H 1 8.409 0.010 . 1 . . . A 25 THR H . 25807 2 197 . 1 1 25 25 THR HA H 1 3.705 0.010 . 1 . . . A 25 THR HA . 25807 2 198 . 1 1 25 25 THR HB H 1 4.027 0.010 . 1 . . . A 25 THR HB . 25807 2 199 . 1 1 25 25 THR HG21 H 1 1.256 0.010 . 1 . . . A 25 THR HG21 . 25807 2 200 . 1 1 25 25 THR HG22 H 1 1.256 0.010 . 1 . . . A 25 THR HG22 . 25807 2 201 . 1 1 25 25 THR HG23 H 1 1.256 0.010 . 1 . . . A 25 THR HG23 . 25807 2 202 . 1 1 25 25 THR C C 13 177.049 0.100 . 1 . . . A 25 THR C . 25807 2 203 . 1 1 25 25 THR CA C 13 66.844 0.100 . 1 . . . A 25 THR CA . 25807 2 204 . 1 1 25 25 THR CG2 C 13 21.194 0.100 . 1 . . . A 25 THR CG2 . 25807 2 205 . 1 1 25 25 THR N N 15 117.485 0.100 . 1 . . . A 25 THR N . 25807 2 206 . 1 1 26 26 ALA H H 1 7.297 0.010 . 1 . . . A 26 ALA H . 25807 2 207 . 1 1 26 26 ALA HA H 1 3.224 0.010 . 1 . . . A 26 ALA HA . 25807 2 208 . 1 1 26 26 ALA HB1 H 1 0.520 0.010 . 1 . . . A 26 ALA HB1 . 25807 2 209 . 1 1 26 26 ALA HB2 H 1 0.520 0.010 . 1 . . . A 26 ALA HB2 . 25807 2 210 . 1 1 26 26 ALA HB3 H 1 0.520 0.010 . 1 . . . A 26 ALA HB3 . 25807 2 211 . 1 1 26 26 ALA C C 13 177.059 0.100 . 1 . . . A 26 ALA C . 25807 2 212 . 1 1 26 26 ALA CA C 13 54.744 0.100 . 1 . . . A 26 ALA CA . 25807 2 213 . 1 1 26 26 ALA N N 15 125.393 0.100 . 1 . . . A 26 ALA N . 25807 2 214 . 1 1 27 27 GLU H H 1 8.414 0.010 . 1 . . . A 27 GLU H . 25807 2 215 . 1 1 27 27 GLU HA H 1 2.620 0.010 . 1 . . . A 27 GLU HA . 25807 2 216 . 1 1 27 27 GLU HB2 H 1 1.872 0.010 . 1 . . . A 27 GLU HB2 . 25807 2 217 . 1 1 27 27 GLU HB3 H 1 1.957 0.010 . 1 . . . A 27 GLU HB3 . 25807 2 218 . 1 1 27 27 GLU C C 13 177.724 0.100 . 1 . . . A 27 GLU C . 25807 2 219 . 1 1 27 27 GLU CA C 13 59.661 0.100 . 1 . . . A 27 GLU CA . 25807 2 220 . 1 1 27 27 GLU N N 15 117.518 0.100 . 1 . . . A 27 GLU N . 25807 2 221 . 1 1 28 28 LYS H H 1 7.222 0.010 . 1 . . . A 28 LYS H . 25807 2 222 . 1 1 28 28 LYS HA H 1 3.697 0.010 . 1 . . . A 28 LYS HA . 25807 2 223 . 1 1 28 28 LYS HB2 H 1 1.771 0.010 . 1 . . . A 28 LYS HB2 . 25807 2 224 . 1 1 28 28 LYS HB3 H 1 1.771 0.010 . 1 . . . A 28 LYS HB3 . 25807 2 225 . 1 1 28 28 LYS C C 13 179.602 0.100 . 1 . . . A 28 LYS C . 25807 2 226 . 1 1 28 28 LYS CA C 13 59.594 0.100 . 1 . . . A 28 LYS CA . 25807 2 227 . 1 1 28 28 LYS N N 15 116.425 0.100 . 1 . . . A 28 LYS N . 25807 2 228 . 1 1 29 29 ALA H H 1 7.261 0.010 . 1 . . . A 29 ALA H . 25807 2 229 . 1 1 29 29 ALA HA H 1 4.127 0.010 . 1 . . . A 29 ALA HA . 25807 2 230 . 1 1 29 29 ALA HB1 H 1 1.231 0.010 . 1 . . . A 29 ALA HB1 . 25807 2 231 . 1 1 29 29 ALA HB2 H 1 1.231 0.010 . 1 . . . A 29 ALA HB2 . 25807 2 232 . 1 1 29 29 ALA HB3 H 1 1.231 0.010 . 1 . . . A 29 ALA HB3 . 25807 2 233 . 1 1 29 29 ALA C C 13 181.665 0.100 . 1 . . . A 29 ALA C . 25807 2 234 . 1 1 29 29 ALA CA C 13 54.684 0.100 . 1 . . . A 29 ALA CA . 25807 2 235 . 1 1 29 29 ALA N N 15 122.275 0.100 . 1 . . . A 29 ALA N . 25807 2 236 . 1 1 30 30 PHE H H 1 8.657 0.010 . 1 . . . A 30 PHE H . 25807 2 237 . 1 1 30 30 PHE HA H 1 4.820 0.010 . 1 . . . A 30 PHE HA . 25807 2 238 . 1 1 30 30 PHE HB2 H 1 3.370 0.010 . 1 . . . A 30 PHE HB2 . 25807 2 239 . 1 1 30 30 PHE HB3 H 1 2.870 0.010 . 1 . . . A 30 PHE HB3 . 25807 2 240 . 1 1 30 30 PHE C C 13 178.365 0.100 . 1 . . . A 30 PHE C . 25807 2 241 . 1 1 30 30 PHE CA C 13 56.562 0.100 . 1 . . . A 30 PHE CA . 25807 2 242 . 1 1 30 30 PHE N N 15 119.881 0.100 . 1 . . . A 30 PHE N . 25807 2 243 . 1 1 31 31 LYS H H 1 9.077 0.010 . 1 . . . A 31 LYS H . 25807 2 244 . 1 1 31 31 LYS HA H 1 4.130 0.010 . 1 . . . A 31 LYS HA . 25807 2 245 . 1 1 31 31 LYS HB2 H 1 1.554 0.010 . 1 . . . A 31 LYS HB2 . 25807 2 246 . 1 1 31 31 LYS HB3 H 1 1.650 0.010 . 1 . . . A 31 LYS HB3 . 25807 2 247 . 1 1 31 31 LYS C C 13 179.503 0.100 . 1 . . . A 31 LYS C . 25807 2 248 . 1 1 31 31 LYS CA C 13 59.790 0.100 . 1 . . . A 31 LYS CA . 25807 2 249 . 1 1 31 31 LYS N N 15 122.999 0.100 . 1 . . . A 31 LYS N . 25807 2 250 . 1 1 32 32 GLN H H 1 7.549 0.010 . 1 . . . A 32 GLN H . 25807 2 251 . 1 1 32 32 GLN HA H 1 4.054 0.010 . 1 . . . A 32 GLN HA . 25807 2 252 . 1 1 32 32 GLN HB2 H 1 2.222 0.010 . 1 . . . A 32 GLN HB2 . 25807 2 253 . 1 1 32 32 GLN HB3 H 1 1.222 0.010 . 1 . . . A 32 GLN HB3 . 25807 2 254 . 1 1 32 32 GLN C C 13 177.105 0.100 . 1 . . . A 32 GLN C . 25807 2 255 . 1 1 32 32 GLN CA C 13 58.763 0.100 . 1 . . . A 32 GLN CA . 25807 2 256 . 1 1 32 32 GLN N N 15 119.718 0.100 . 1 . . . A 32 GLN N . 25807 2 257 . 1 1 33 33 TYR H H 1 8.123 0.010 . 1 . . . A 33 TYR H . 25807 2 258 . 1 1 33 33 TYR HA H 1 4.274 0.010 . 1 . . . A 33 TYR HA . 25807 2 259 . 1 1 33 33 TYR HB2 H 1 3.348 0.010 . 1 . . . A 33 TYR HB2 . 25807 2 260 . 1 1 33 33 TYR HB3 H 1 3.316 0.010 . 1 . . . A 33 TYR HB3 . 25807 2 261 . 1 1 33 33 TYR C C 13 178.984 0.100 . 1 . . . A 33 TYR C . 25807 2 262 . 1 1 33 33 TYR CA C 13 61.745 0.100 . 1 . . . A 33 TYR CA . 25807 2 263 . 1 1 33 33 TYR N N 15 120.506 0.100 . 1 . . . A 33 TYR N . 25807 2 264 . 1 1 34 34 ALA H H 1 9.260 0.010 . 1 . . . A 34 ALA H . 25807 2 265 . 1 1 34 34 ALA HA H 1 3.815 0.010 . 1 . . . A 34 ALA HA . 25807 2 266 . 1 1 34 34 ALA HB1 H 1 1.859 0.010 . 1 . . . A 34 ALA HB1 . 25807 2 267 . 1 1 34 34 ALA HB2 H 1 1.859 0.010 . 1 . . . A 34 ALA HB2 . 25807 2 268 . 1 1 34 34 ALA HB3 H 1 1.859 0.010 . 1 . . . A 34 ALA HB3 . 25807 2 269 . 1 1 34 34 ALA C C 13 179.404 0.100 . 1 . . . A 34 ALA C . 25807 2 270 . 1 1 34 34 ALA CA C 13 56.178 0.100 . 1 . . . A 34 ALA CA . 25807 2 271 . 1 1 34 34 ALA N N 15 122.582 0.100 . 1 . . . A 34 ALA N . 25807 2 272 . 1 1 35 35 ASN H H 1 8.428 0.010 . 1 . . . A 35 ASN H . 25807 2 273 . 1 1 35 35 ASN HA H 1 4.484 0.010 . 1 . . . A 35 ASN HA . 25807 2 274 . 1 1 35 35 ASN HB2 H 1 2.940 0.010 . 1 . . . A 35 ASN HB2 . 25807 2 275 . 1 1 35 35 ASN HB3 H 1 2.979 0.010 . 1 . . . A 35 ASN HB3 . 25807 2 276 . 1 1 35 35 ASN C C 13 179.354 0.100 . 1 . . . A 35 ASN C . 25807 2 277 . 1 1 35 35 ASN CA C 13 56.816 0.100 . 1 . . . A 35 ASN CA . 25807 2 278 . 1 1 35 35 ASN N N 15 118.014 0.100 . 1 . . . A 35 ASN N . 25807 2 279 . 1 1 36 36 ASP H H 1 8.887 0.010 . 1 . . . A 36 ASP H . 25807 2 280 . 1 1 36 36 ASP HA H 1 4.379 0.010 . 1 . . . A 36 ASP HA . 25807 2 281 . 1 1 36 36 ASP HB2 H 1 2.572 0.010 . 1 . . . A 36 ASP HB2 . 25807 2 282 . 1 1 36 36 ASP HB3 H 1 3.735 0.010 . 1 . . . A 36 ASP HB3 . 25807 2 283 . 1 1 36 36 ASP C C 13 177.099 0.100 . 1 . . . A 36 ASP C . 25807 2 284 . 1 1 36 36 ASP CA C 13 56.832 0.100 . 1 . . . A 36 ASP CA . 25807 2 285 . 1 1 36 36 ASP N N 15 121.320 0.100 . 1 . . . A 36 ASP N . 25807 2 286 . 1 1 37 37 ASN H H 1 7.430 0.010 . 1 . . . A 37 ASN H . 25807 2 287 . 1 1 37 37 ASN HA H 1 4.638 0.010 . 1 . . . A 37 ASN HA . 25807 2 288 . 1 1 37 37 ASN HB2 H 1 2.710 0.010 . 1 . . . A 37 ASN HB2 . 25807 2 289 . 1 1 37 37 ASN HB3 H 1 2.105 0.010 . 1 . . . A 37 ASN HB3 . 25807 2 290 . 1 1 37 37 ASN C C 13 174.019 0.100 . 1 . . . A 37 ASN C . 25807 2 291 . 1 1 37 37 ASN CA C 13 53.665 0.100 . 1 . . . A 37 ASN CA . 25807 2 292 . 1 1 37 37 ASN N N 15 115.393 0.100 . 1 . . . A 37 ASN N . 25807 2 293 . 1 1 38 38 GLY H H 1 7.839 0.010 . 1 . . . A 38 GLY H . 25807 2 294 . 1 1 38 38 GLY HA2 H 1 3.943 0.010 . 1 . . . A 38 GLY HA2 . 25807 2 295 . 1 1 38 38 GLY HA3 H 1 3.943 0.010 . 1 . . . A 38 GLY HA3 . 25807 2 296 . 1 1 38 38 GLY C C 13 174.206 0.100 . 1 . . . A 38 GLY C . 25807 2 297 . 1 1 38 38 GLY CA C 13 46.827 0.100 . 1 . . . A 38 GLY CA . 25807 2 298 . 1 1 38 38 GLY N N 15 108.250 0.100 . 1 . . . A 38 GLY N . 25807 2 299 . 1 1 39 39 VAL H H 1 8.171 0.010 . 1 . . . A 39 VAL H . 25807 2 300 . 1 1 39 39 VAL HA H 1 4.170 0.010 . 1 . . . A 39 VAL HA . 25807 2 301 . 1 1 39 39 VAL HB H 1 1.787 0.010 . 1 . . . A 39 VAL HB . 25807 2 302 . 1 1 39 39 VAL HG11 H 1 0.687 0.010 . 1 . . . A 39 VAL HG11 . 25807 2 303 . 1 1 39 39 VAL HG12 H 1 0.687 0.010 . 1 . . . A 39 VAL HG12 . 25807 2 304 . 1 1 39 39 VAL HG13 H 1 0.687 0.010 . 1 . . . A 39 VAL HG13 . 25807 2 305 . 1 1 39 39 VAL HG21 H 1 0.822 0.010 . 1 . . . A 39 VAL HG21 . 25807 2 306 . 1 1 39 39 VAL HG22 H 1 0.822 0.010 . 1 . . . A 39 VAL HG22 . 25807 2 307 . 1 1 39 39 VAL HG23 H 1 0.822 0.010 . 1 . . . A 39 VAL HG23 . 25807 2 308 . 1 1 39 39 VAL C C 13 174.302 0.100 . 1 . . . A 39 VAL C . 25807 2 309 . 1 1 39 39 VAL CA C 13 61.649 0.100 . 1 . . . A 39 VAL CA . 25807 2 310 . 1 1 39 39 VAL CG1 C 13 21.325 0.100 . 1 . . . A 39 VAL CG1 . 25807 2 311 . 1 1 39 39 VAL CG2 C 13 21.466 0.100 . 1 . . . A 39 VAL CG2 . 25807 2 312 . 1 1 39 39 VAL N N 15 120.847 0.100 . 1 . . . A 39 VAL N . 25807 2 313 . 1 1 40 40 ASP H H 1 8.819 0.010 . 1 . . . A 40 ASP H . 25807 2 314 . 1 1 40 40 ASP HA H 1 4.922 0.010 . 1 . . . A 40 ASP HA . 25807 2 315 . 1 1 40 40 ASP HB2 H 1 2.766 0.010 . 1 . . . A 40 ASP HB2 . 25807 2 316 . 1 1 40 40 ASP HB3 H 1 2.590 0.010 . 1 . . . A 40 ASP HB3 . 25807 2 317 . 1 1 40 40 ASP C C 13 174.362 0.100 . 1 . . . A 40 ASP C . 25807 2 318 . 1 1 40 40 ASP CA C 13 52.694 0.100 . 1 . . . A 40 ASP CA . 25807 2 319 . 1 1 40 40 ASP N N 15 128.264 0.100 . 1 . . . A 40 ASP N . 25807 2 320 . 1 1 41 41 GLY H H 1 7.974 0.010 . 1 . . . A 41 GLY H . 25807 2 321 . 1 1 41 41 GLY HA2 H 1 4.376 0.010 . 1 . . . A 41 GLY HA2 . 25807 2 322 . 1 1 41 41 GLY HA3 H 1 3.559 0.010 . 1 . . . A 41 GLY HA3 . 25807 2 323 . 1 1 41 41 GLY C C 13 171.985 0.100 . 1 . . . A 41 GLY C . 25807 2 324 . 1 1 41 41 GLY CA C 13 45.240 0.100 . 1 . . . A 41 GLY CA . 25807 2 325 . 1 1 41 41 GLY N N 15 107.402 0.100 . 1 . . . A 41 GLY N . 25807 2 326 . 1 1 42 42 VAL H H 1 8.293 0.010 . 1 . . . A 42 VAL H . 25807 2 327 . 1 1 42 42 VAL HA H 1 4.398 0.010 . 1 . . . A 42 VAL HA . 25807 2 328 . 1 1 42 42 VAL HB H 1 1.982 0.010 . 1 . . . A 42 VAL HB . 25807 2 329 . 1 1 42 42 VAL HG11 H 1 1.010 0.010 . 1 . . . A 42 VAL HG11 . 25807 2 330 . 1 1 42 42 VAL HG12 H 1 1.010 0.010 . 1 . . . A 42 VAL HG12 . 25807 2 331 . 1 1 42 42 VAL HG13 H 1 1.010 0.010 . 1 . . . A 42 VAL HG13 . 25807 2 332 . 1 1 42 42 VAL HG21 H 1 1.069 0.010 . 1 . . . A 42 VAL HG21 . 25807 2 333 . 1 1 42 42 VAL HG22 H 1 1.069 0.010 . 1 . . . A 42 VAL HG22 . 25807 2 334 . 1 1 42 42 VAL HG23 H 1 1.069 0.010 . 1 . . . A 42 VAL HG23 . 25807 2 335 . 1 1 42 42 VAL C C 13 176.957 0.100 . 1 . . . A 42 VAL C . 25807 2 336 . 1 1 42 42 VAL CA C 13 62.055 0.100 . 1 . . . A 42 VAL CA . 25807 2 337 . 1 1 42 42 VAL CG1 C 13 21.256 0.100 . 1 . . . A 42 VAL CG1 . 25807 2 338 . 1 1 42 42 VAL CG2 C 13 21.294 0.100 . 1 . . . A 42 VAL CG2 . 25807 2 339 . 1 1 42 42 VAL N N 15 120.419 0.100 . 1 . . . A 42 VAL N . 25807 2 340 . 1 1 43 43 TRP H H 1 9.405 0.010 . 1 . . . A 43 TRP H . 25807 2 341 . 1 1 43 43 TRP HA H 1 5.375 0.010 . 1 . . . A 43 TRP HA . 25807 2 342 . 1 1 43 43 TRP HB2 H 1 3.370 0.010 . 1 . . . A 43 TRP HB2 . 25807 2 343 . 1 1 43 43 TRP HB3 H 1 3.173 0.010 . 1 . . . A 43 TRP HB3 . 25807 2 344 . 1 1 43 43 TRP C C 13 176.990 0.100 . 1 . . . A 43 TRP C . 25807 2 345 . 1 1 43 43 TRP CA C 13 57.690 0.100 . 1 . . . A 43 TRP CA . 25807 2 346 . 1 1 43 43 TRP N N 15 131.243 0.100 . 1 . . . A 43 TRP N . 25807 2 347 . 1 1 44 44 THR H H 1 9.455 0.010 . 1 . . . A 44 THR H . 25807 2 348 . 1 1 44 44 THR HA H 1 4.847 0.010 . 1 . . . A 44 THR HA . 25807 2 349 . 1 1 44 44 THR HB H 1 4.284 0.010 . 1 . . . A 44 THR HB . 25807 2 350 . 1 1 44 44 THR HG21 H 1 1.200 0.010 . 1 . . . A 44 THR HG21 . 25807 2 351 . 1 1 44 44 THR HG22 H 1 1.200 0.010 . 1 . . . A 44 THR HG22 . 25807 2 352 . 1 1 44 44 THR HG23 H 1 1.200 0.010 . 1 . . . A 44 THR HG23 . 25807 2 353 . 1 1 44 44 THR C C 13 172.831 0.100 . 1 . . . A 44 THR C . 25807 2 354 . 1 1 44 44 THR CA C 13 60.180 0.100 . 1 . . . A 44 THR CA . 25807 2 355 . 1 1 44 44 THR CG2 C 13 22.182 0.100 . 1 . . . A 44 THR CG2 . 25807 2 356 . 1 1 44 44 THR N N 15 114.691 0.100 . 1 . . . A 44 THR N . 25807 2 357 . 1 1 45 45 TYR H H 1 8.633 0.010 . 1 . . . A 45 TYR H . 25807 2 358 . 1 1 45 45 TYR HA H 1 4.999 0.010 . 1 . . . A 45 TYR HA . 25807 2 359 . 1 1 45 45 TYR HB2 H 1 2.515 0.010 . 1 . . . A 45 TYR HB2 . 25807 2 360 . 1 1 45 45 TYR HB3 H 1 2.915 0.010 . 1 . . . A 45 TYR HB3 . 25807 2 361 . 1 1 45 45 TYR C C 13 173.254 0.100 . 1 . . . A 45 TYR C . 25807 2 362 . 1 1 45 45 TYR CA C 13 56.877 0.100 . 1 . . . A 45 TYR CA . 25807 2 363 . 1 1 45 45 TYR N N 15 120.142 0.100 . 1 . . . A 45 TYR N . 25807 2 364 . 1 1 46 46 ASP H H 1 7.621 0.010 . 1 . . . A 46 ASP H . 25807 2 365 . 1 1 46 46 ASP HA H 1 4.605 0.010 . 1 . . . A 46 ASP HA . 25807 2 366 . 1 1 46 46 ASP HB2 H 1 2.610 0.010 . 1 . . . A 46 ASP HB2 . 25807 2 367 . 1 1 46 46 ASP HB3 H 1 2.273 0.010 . 1 . . . A 46 ASP HB3 . 25807 2 368 . 1 1 46 46 ASP C C 13 174.506 0.100 . 1 . . . A 46 ASP C . 25807 2 369 . 1 1 46 46 ASP CA C 13 51.710 0.100 . 1 . . . A 46 ASP CA . 25807 2 370 . 1 1 46 46 ASP N N 15 128.397 0.100 . 1 . . . A 46 ASP N . 25807 2 371 . 1 1 47 47 ASP H H 1 8.647 0.010 . 1 . . . A 47 ASP H . 25807 2 372 . 1 1 47 47 ASP HA H 1 4.144 0.010 . 1 . . . A 47 ASP HA . 25807 2 373 . 1 1 47 47 ASP HB2 H 1 2.529 0.010 . 1 . . . A 47 ASP HB2 . 25807 2 374 . 1 1 47 47 ASP HB3 H 1 2.854 0.010 . 1 . . . A 47 ASP HB3 . 25807 2 375 . 1 1 47 47 ASP C C 13 178.168 0.100 . 1 . . . A 47 ASP C . 25807 2 376 . 1 1 47 47 ASP CA C 13 56.303 0.100 . 1 . . . A 47 ASP CA . 25807 2 377 . 1 1 47 47 ASP N N 15 125.014 0.100 . 1 . . . A 47 ASP N . 25807 2 378 . 1 1 48 48 ALA H H 1 8.398 0.010 . 1 . . . A 48 ALA H . 25807 2 379 . 1 1 48 48 ALA HA H 1 4.604 0.010 . 1 . . . A 48 ALA HA . 25807 2 380 . 1 1 48 48 ALA HB1 H 1 1.519 0.010 . 1 . . . A 48 ALA HB1 . 25807 2 381 . 1 1 48 48 ALA HB2 H 1 1.519 0.010 . 1 . . . A 48 ALA HB2 . 25807 2 382 . 1 1 48 48 ALA HB3 H 1 1.519 0.010 . 1 . . . A 48 ALA HB3 . 25807 2 383 . 1 1 48 48 ALA C C 13 179.956 0.100 . 1 . . . A 48 ALA C . 25807 2 384 . 1 1 48 48 ALA CA C 13 51.711 0.100 . 1 . . . A 48 ALA CA . 25807 2 385 . 1 1 48 48 ALA N N 15 119.935 0.100 . 1 . . . A 48 ALA N . 25807 2 386 . 1 1 49 49 THR H H 1 7.051 0.010 . 1 . . . A 49 THR H . 25807 2 387 . 1 1 49 49 THR HA H 1 4.418 0.010 . 1 . . . A 49 THR HA . 25807 2 388 . 1 1 49 49 THR HB H 1 4.418 0.010 . 1 . . . A 49 THR HB . 25807 2 389 . 1 1 49 49 THR HG21 H 1 1.088 0.010 . 1 . . . A 49 THR HG21 . 25807 2 390 . 1 1 49 49 THR HG22 H 1 1.088 0.010 . 1 . . . A 49 THR HG22 . 25807 2 391 . 1 1 49 49 THR HG23 H 1 1.088 0.010 . 1 . . . A 49 THR HG23 . 25807 2 392 . 1 1 49 49 THR C C 13 175.263 0.100 . 1 . . . A 49 THR C . 25807 2 393 . 1 1 49 49 THR CA C 13 60.337 0.100 . 1 . . . A 49 THR CA . 25807 2 394 . 1 1 49 49 THR CG2 C 13 21.016 0.100 . 1 . . . A 49 THR CG2 . 25807 2 395 . 1 1 49 49 THR N N 15 103.249 0.100 . 1 . . . A 49 THR N . 25807 2 396 . 1 1 50 50 LYS H H 1 7.910 0.010 . 1 . . . A 50 LYS H . 25807 2 397 . 1 1 50 50 LYS HA H 1 4.227 0.010 . 1 . . . A 50 LYS HA . 25807 2 398 . 1 1 50 50 LYS HB2 H 1 2.063 0.010 . 1 . . . A 50 LYS HB2 . 25807 2 399 . 1 1 50 50 LYS HB3 H 1 2.127 0.010 . 1 . . . A 50 LYS HB3 . 25807 2 400 . 1 1 50 50 LYS C C 13 175.087 0.100 . 1 . . . A 50 LYS C . 25807 2 401 . 1 1 50 50 LYS CA C 13 56.210 0.100 . 1 . . . A 50 LYS CA . 25807 2 402 . 1 1 50 50 LYS N N 15 123.183 0.100 . 1 . . . A 50 LYS N . 25807 2 403 . 1 1 51 51 THR H H 1 7.452 0.010 . 1 . . . A 51 THR H . 25807 2 404 . 1 1 51 51 THR HA H 1 5.520 0.010 . 1 . . . A 51 THR HA . 25807 2 405 . 1 1 51 51 THR HB H 1 3.775 0.010 . 1 . . . A 51 THR HB . 25807 2 406 . 1 1 51 51 THR HG21 H 1 0.996 0.010 . 1 . . . A 51 THR HG21 . 25807 2 407 . 1 1 51 51 THR HG22 H 1 0.996 0.010 . 1 . . . A 51 THR HG22 . 25807 2 408 . 1 1 51 51 THR HG23 H 1 0.996 0.010 . 1 . . . A 51 THR HG23 . 25807 2 409 . 1 1 51 51 THR C C 13 175.017 0.100 . 1 . . . A 51 THR C . 25807 2 410 . 1 1 51 51 THR CA C 13 62.136 0.100 . 1 . . . A 51 THR CA . 25807 2 411 . 1 1 51 51 THR CG2 C 13 20.883 0.100 . 1 . . . A 51 THR CG2 . 25807 2 412 . 1 1 51 51 THR N N 15 111.246 0.100 . 1 . . . A 51 THR N . 25807 2 413 . 1 1 52 52 PHE H H 1 10.443 0.010 . 1 . . . A 52 PHE H . 25807 2 414 . 1 1 52 52 PHE HA H 1 5.662 0.010 . 1 . . . A 52 PHE HA . 25807 2 415 . 1 1 52 52 PHE HB2 H 1 3.235 0.010 . 1 . . . A 52 PHE HB2 . 25807 2 416 . 1 1 52 52 PHE HB3 H 1 3.287 0.010 . 1 . . . A 52 PHE HB3 . 25807 2 417 . 1 1 52 52 PHE C C 13 174.387 0.100 . 1 . . . A 52 PHE C . 25807 2 418 . 1 1 52 52 PHE CA C 13 57.281 0.100 . 1 . . . A 52 PHE CA . 25807 2 419 . 1 1 52 52 PHE N N 15 131.348 0.100 . 1 . . . A 52 PHE N . 25807 2 420 . 1 1 53 53 THR H H 1 9.222 0.010 . 1 . . . A 53 THR H . 25807 2 421 . 1 1 53 53 THR HA H 1 5.302 0.010 . 1 . . . A 53 THR HA . 25807 2 422 . 1 1 53 53 THR HB H 1 3.822 0.010 . 1 . . . A 53 THR HB . 25807 2 423 . 1 1 53 53 THR HG21 H 1 0.959 0.010 . 1 . . . A 53 THR HG21 . 25807 2 424 . 1 1 53 53 THR HG22 H 1 0.959 0.010 . 1 . . . A 53 THR HG22 . 25807 2 425 . 1 1 53 53 THR HG23 H 1 0.959 0.010 . 1 . . . A 53 THR HG23 . 25807 2 426 . 1 1 53 53 THR C C 13 172.484 0.100 . 1 . . . A 53 THR C . 25807 2 427 . 1 1 53 53 THR CA C 13 61.310 0.100 . 1 . . . A 53 THR CA . 25807 2 428 . 1 1 53 53 THR CG2 C 13 20.381 0.100 . 1 . . . A 53 THR CG2 . 25807 2 429 . 1 1 53 53 THR N N 15 117.688 0.100 . 1 . . . A 53 THR N . 25807 2 430 . 1 1 54 54 VAL H H 1 8.309 0.010 . 1 . . . A 54 VAL H . 25807 2 431 . 1 1 54 54 VAL HA H 1 4.485 0.010 . 1 . . . A 54 VAL HA . 25807 2 432 . 1 1 54 54 VAL HB H 1 -0.354 0.010 . 1 . . . A 54 VAL HB . 25807 2 433 . 1 1 54 54 VAL HG11 H 1 0.392 0.010 . 1 . . . A 54 VAL HG11 . 25807 2 434 . 1 1 54 54 VAL HG12 H 1 0.392 0.010 . 1 . . . A 54 VAL HG12 . 25807 2 435 . 1 1 54 54 VAL HG13 H 1 0.392 0.010 . 1 . . . A 54 VAL HG13 . 25807 2 436 . 1 1 54 54 VAL HG21 H 1 -0.302 0.010 . 1 . . . A 54 VAL HG21 . 25807 2 437 . 1 1 54 54 VAL HG22 H 1 -0.302 0.010 . 1 . . . A 54 VAL HG22 . 25807 2 438 . 1 1 54 54 VAL HG23 H 1 -0.302 0.010 . 1 . . . A 54 VAL HG23 . 25807 2 439 . 1 1 54 54 VAL C C 13 173.096 0.100 . 1 . . . A 54 VAL C . 25807 2 440 . 1 1 54 54 VAL CA C 13 57.823 0.100 . 1 . . . A 54 VAL CA . 25807 2 441 . 1 1 54 54 VAL CG1 C 13 20.092 0.100 . 1 . . . A 54 VAL CG1 . 25807 2 442 . 1 1 54 54 VAL CG2 C 13 20.812 0.100 . 1 . . . A 54 VAL CG2 . 25807 2 443 . 1 1 54 54 VAL N N 15 123.201 0.100 . 1 . . . A 54 VAL N . 25807 2 444 . 1 1 55 55 THR H H 1 8.394 0.010 . 1 . . . A 55 THR H . 25807 2 445 . 1 1 55 55 THR HA H 1 4.722 0.010 . 1 . . . A 55 THR HA . 25807 2 446 . 1 1 55 55 THR HB H 1 3.809 0.010 . 1 . . . A 55 THR HB . 25807 2 447 . 1 1 55 55 THR HG21 H 1 1.259 0.010 . 1 . . . A 55 THR HG21 . 25807 2 448 . 1 1 55 55 THR HG22 H 1 1.259 0.010 . 1 . . . A 55 THR HG22 . 25807 2 449 . 1 1 55 55 THR HG23 H 1 1.259 0.010 . 1 . . . A 55 THR HG23 . 25807 2 450 . 1 1 55 55 THR C C 13 174.262 0.100 . 1 . . . A 55 THR C . 25807 2 451 . 1 1 55 55 THR CA C 13 61.263 0.100 . 1 . . . A 55 THR CA . 25807 2 452 . 1 1 55 55 THR CG2 C 13 21.088 0.100 . 1 . . . A 55 THR CG2 . 25807 2 453 . 1 1 55 55 THR N N 15 124.206 0.100 . 1 . . . A 55 THR N . 25807 2 454 . 1 1 56 56 GLU H H 1 7.944 0.010 . 1 . . . A 56 GLU H . 25807 2 455 . 1 1 56 56 GLU HA H 1 4.318 0.010 . 1 . . . A 56 GLU HA . 25807 2 456 . 1 1 56 56 GLU HB2 H 1 2.183 0.010 . 1 . . . A 56 GLU HB2 . 25807 2 457 . 1 1 56 56 GLU HB3 H 1 1.975 0.010 . 1 . . . A 56 GLU HB3 . 25807 2 458 . 1 1 56 56 GLU CA C 13 58.149 0.100 . 1 . . . A 56 GLU CA . 25807 2 459 . 1 1 56 56 GLU N N 15 133.769 0.100 . 1 . . . A 56 GLU N . 25807 2 stop_ save_