data_30158 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30158 _Entry.Title ; Solution-state NMR structural ensemble of NPr (1-85) refined with RDCs and PCS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-08-19 _Entry.Accession_date 2016-08-19 _Entry.Last_release_date 2016-11-14 _Entry.Original_release_date 2016-11-14 _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 . _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 M. Strickland M. . . . 30158 2 G. Wang G. . . . 30158 3 A. Peterkofsky A. . . . 30158 4 N. Tjandra N. . . . 30158 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HPr-like . 30158 PTSNtr . 30158 TRANSFERASE . 30158 bacterial . 30158 phosphotransfer . 30158 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30158 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 152 30158 '15N chemical shifts' 74 30158 '1H chemical shifts' 74 30158 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 . . 2017-02-22 2016-08-19 update BMRB 'update entry citation' 30158 1 . . 2016-11-14 2016-08-19 original author 'original release' 30158 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30159 'NPr (1-85) in complex with EIN-Ntr (170-424)' 30158 PDB 5T1N 'BMRB Entry Tracking System' 30158 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30158 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27839951 _Citation.Full_citation . _Citation.Title ; Structure of the NPr:EINNtr Complex: Mechanism for Specificity in Paralogous Phosphotransferase Systems ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 24 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _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 2127 _Citation.Page_last 2137 _Citation.Year 2016 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Madeleine Strickland M. . . . 30158 1 2 'Ann Marie' Stanley A. M. . . 30158 1 3 Guangshun Wang G. . . . 30158 1 4 Istvan Botos I. . . . 30158 1 5 Charles Schwieters C. D. . . 30158 1 6 Susan Buchanan S. K. . . 30158 1 7 Alan Peterkofsky A. . . . 30158 1 8 Nico Tjandra N. . . . 30158 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30158 _Assembly.ID 1 _Assembly.Name 'Phosphocarrier protein NPr (E.C.2.7.11.-)' _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_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30158 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30158 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTVKQTVEITNKLGMHARPA MKLFELMQGFDAEVLLRNDE GTEAEANSVIALLMLDSAKG RQIEVEATGPQEEEALAAVI ALFNS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.7.11.- _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9254.570 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Nitrogen-related HPr' na 30158 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 . 30158 1 2 . THR . 30158 1 3 . VAL . 30158 1 4 . LYS . 30158 1 5 . GLN . 30158 1 6 . THR . 30158 1 7 . VAL . 30158 1 8 . GLU . 30158 1 9 . ILE . 30158 1 10 . THR . 30158 1 11 . ASN . 30158 1 12 . LYS . 30158 1 13 . LEU . 30158 1 14 . GLY . 30158 1 15 . MET . 30158 1 16 . HIS . 30158 1 17 . ALA . 30158 1 18 . ARG . 30158 1 19 . PRO . 30158 1 20 . ALA . 30158 1 21 . MET . 30158 1 22 . LYS . 30158 1 23 . LEU . 30158 1 24 . PHE . 30158 1 25 . GLU . 30158 1 26 . LEU . 30158 1 27 . MET . 30158 1 28 . GLN . 30158 1 29 . GLY . 30158 1 30 . PHE . 30158 1 31 . ASP . 30158 1 32 . ALA . 30158 1 33 . GLU . 30158 1 34 . VAL . 30158 1 35 . LEU . 30158 1 36 . LEU . 30158 1 37 . ARG . 30158 1 38 . ASN . 30158 1 39 . ASP . 30158 1 40 . GLU . 30158 1 41 . GLY . 30158 1 42 . THR . 30158 1 43 . GLU . 30158 1 44 . ALA . 30158 1 45 . GLU . 30158 1 46 . ALA . 30158 1 47 . ASN . 30158 1 48 . SER . 30158 1 49 . VAL . 30158 1 50 . ILE . 30158 1 51 . ALA . 30158 1 52 . LEU . 30158 1 53 . LEU . 30158 1 54 . MET . 30158 1 55 . LEU . 30158 1 56 . ASP . 30158 1 57 . SER . 30158 1 58 . ALA . 30158 1 59 . LYS . 30158 1 60 . GLY . 30158 1 61 . ARG . 30158 1 62 . GLN . 30158 1 63 . ILE . 30158 1 64 . GLU . 30158 1 65 . VAL . 30158 1 66 . GLU . 30158 1 67 . ALA . 30158 1 68 . THR . 30158 1 69 . GLY . 30158 1 70 . PRO . 30158 1 71 . GLN . 30158 1 72 . GLU . 30158 1 73 . GLU . 30158 1 74 . GLU . 30158 1 75 . ALA . 30158 1 76 . LEU . 30158 1 77 . ALA . 30158 1 78 . ALA . 30158 1 79 . VAL . 30158 1 80 . ILE . 30158 1 81 . ALA . 30158 1 82 . LEU . 30158 1 83 . PHE . 30158 1 84 . ASN . 30158 1 85 . SER . 30158 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 30158 1 . THR 2 2 30158 1 . VAL 3 3 30158 1 . LYS 4 4 30158 1 . GLN 5 5 30158 1 . THR 6 6 30158 1 . VAL 7 7 30158 1 . GLU 8 8 30158 1 . ILE 9 9 30158 1 . THR 10 10 30158 1 . ASN 11 11 30158 1 . LYS 12 12 30158 1 . LEU 13 13 30158 1 . GLY 14 14 30158 1 . MET 15 15 30158 1 . HIS 16 16 30158 1 . ALA 17 17 30158 1 . ARG 18 18 30158 1 . PRO 19 19 30158 1 . ALA 20 20 30158 1 . MET 21 21 30158 1 . LYS 22 22 30158 1 . LEU 23 23 30158 1 . PHE 24 24 30158 1 . GLU 25 25 30158 1 . LEU 26 26 30158 1 . MET 27 27 30158 1 . GLN 28 28 30158 1 . GLY 29 29 30158 1 . PHE 30 30 30158 1 . ASP 31 31 30158 1 . ALA 32 32 30158 1 . GLU 33 33 30158 1 . VAL 34 34 30158 1 . LEU 35 35 30158 1 . LEU 36 36 30158 1 . ARG 37 37 30158 1 . ASN 38 38 30158 1 . ASP 39 39 30158 1 . GLU 40 40 30158 1 . GLY 41 41 30158 1 . THR 42 42 30158 1 . GLU 43 43 30158 1 . ALA 44 44 30158 1 . GLU 45 45 30158 1 . ALA 46 46 30158 1 . ASN 47 47 30158 1 . SER 48 48 30158 1 . VAL 49 49 30158 1 . ILE 50 50 30158 1 . ALA 51 51 30158 1 . LEU 52 52 30158 1 . LEU 53 53 30158 1 . MET 54 54 30158 1 . LEU 55 55 30158 1 . ASP 56 56 30158 1 . SER 57 57 30158 1 . ALA 58 58 30158 1 . LYS 59 59 30158 1 . GLY 60 60 30158 1 . ARG 61 61 30158 1 . GLN 62 62 30158 1 . ILE 63 63 30158 1 . GLU 64 64 30158 1 . VAL 65 65 30158 1 . GLU 66 66 30158 1 . ALA 67 67 30158 1 . THR 68 68 30158 1 . GLY 69 69 30158 1 . PRO 70 70 30158 1 . GLN 71 71 30158 1 . GLU 72 72 30158 1 . GLU 73 73 30158 1 . GLU 74 74 30158 1 . ALA 75 75 30158 1 . LEU 76 76 30158 1 . ALA 77 77 30158 1 . ALA 78 78 30158 1 . VAL 79 79 30158 1 . ILE 80 80 30158 1 . ALA 81 81 30158 1 . LEU 82 82 30158 1 . PHE 83 83 30158 1 . ASN 84 84 30158 1 . SER 85 85 30158 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 30158 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 83334 organism . 'Escherichia coli O157:H7' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . 'ptsO, Z4569, ECs4085' . 30158 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 30158 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli ER2566 . . Plasmid . . pETDuet1 . . . 30158 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30158 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-13C; U-15N] NPr, 25 mM Tris, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 NPr '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30158 1 2 Tris 'natural abundance' . . . . . . 25 . . mM . . . . 30158 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30158 _Sample.ID 2 _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details '0.6 mM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 30158 2 2 NPr '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.6 . . mM . . . . 30158 2 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 30158 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30158 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30158 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 30158 3 2 NPr '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.6 . . mM . . . . 30158 3 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 30158 3 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30158 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30158 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM [U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 30158 4 2 NPr '[U-15N; U-2H]' . . 1 $entity_1 . . 0.6 . . mM . . . . 30158 4 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 30158 4 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30158 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 30158 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM [U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 30158 5 2 NPr '[U-15N; U-2H]' . . 1 $entity_1 . . 0.6 . . mM . . . . 30158 5 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 30158 5 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30158 5 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 30158 _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' 25 . mM 30158 1 pH 7 . pH 30158 1 pressure 1 . atm 30158 1 temperature 308 . K 30158 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30158 _Sample_condition_list.ID 2 _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' 108 . mM 30158 2 pH 7.5 . pH 30158 2 pressure 1 . atm 30158 2 temperature 300 . K 30158 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30158 _Software.ID 1 _Software.Name Analysis _Software.Version 2.4.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30158 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30158 1 'peak picking' 30158 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30158 _Software.ID 2 _Software.Name Gaussian _Software.Version 9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Gaussian, Inc.' . . 30158 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 30158 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30158 _Software.ID 3 _Software.Name NMRPipe _Software.Version 8.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30158 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30158 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30158 _Software.ID 4 _Software.Name PIPP _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 30158 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30158 4 'peak picking' 30158 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30158 _Software.ID 5 _Software.Name TALOS-N _Software.Version 4.12 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30158 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30158 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30158 _Software.ID 6 _Software.Name TOPSPIN _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30158 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30158 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 30158 _Software.ID 7 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30158 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30158 7 stop_ save_ save_software_8 _Software.Sf_category software _Software.Sf_framecode software_8 _Software.Entry_ID 30158 _Software.ID 8 _Software.Name 'X-PLOR NIH' _Software.Version 2.37.7 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30158 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30158 8 'structure calculation' 30158 8 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30158 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30158 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30158 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30158 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 600 . . . 30158 1 2 NMR_spectrometer_2 Bruker Avance . 800 . . . 30158 1 3 NMR_spectrometer_3 Varian INOVA . 600 . . . 30158 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 30158 _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 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30158 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30158 1 3 '4D HNHC NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30158 1 4 '3D HNCACB' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30158 1 5 '2D IPAP' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30158 1 6 '2D IPAP' no . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30158 1 7 '3D HNCACB' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30158 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 5 $sample_5 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30158 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30158 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30158 _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 0.000 internal indirect 0.25144953 . . . . . 30158 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30158 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30158 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30158 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 1H-15N NOESY' . . . 30158 1 2 '3D 1H-13C NOESY' . . . 30158 1 3 '4D HNHC NOESY' . . . 30158 1 4 '3D HNCACB' . . . 30158 1 5 '2D IPAP' . . . 30158 1 6 '2D IPAP' . . . 30158 1 7 '3D HNCACB' . . . 30158 1 8 '2D 1H-15N HSQC' . . . 30158 1 9 '2D 1H-15N HSQC' . . . 30158 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 THR CA C 13 62.161 0.014 . 1 . . . A 2 THR CA . 30158 1 2 . 1 1 2 2 THR CB C 13 69.403 0.014 . 1 . . . A 2 THR CB . 30158 1 3 . 1 1 3 3 VAL H H 1 9.018 0.002 . 1 . . . A 3 VAL H . 30158 1 4 . 1 1 3 3 VAL CA C 13 59.352 0.014 . 1 . . . A 3 VAL CA . 30158 1 5 . 1 1 3 3 VAL CB C 13 34.273 0.014 . 1 . . . A 3 VAL CB . 30158 1 6 . 1 1 3 3 VAL N N 15 123.487 0.015 . 1 . . . A 3 VAL N . 30158 1 7 . 1 1 4 4 LYS H H 1 8.378 0.002 . 1 . . . A 4 LYS H . 30158 1 8 . 1 1 4 4 LYS CA C 13 54.385 0.014 . 1 . . . A 4 LYS CA . 30158 1 9 . 1 1 4 4 LYS CB C 13 36.115 0.014 . 1 . . . A 4 LYS CB . 30158 1 10 . 1 1 4 4 LYS N N 15 119.976 0.015 . 1 . . . A 4 LYS N . 30158 1 11 . 1 1 5 5 GLN H H 1 8.902 0.002 . 1 . . . A 5 GLN H . 30158 1 12 . 1 1 5 5 GLN CA C 13 55.646 0.014 . 1 . . . A 5 GLN CA . 30158 1 13 . 1 1 5 5 GLN CB C 13 32.908 0.014 . 1 . . . A 5 GLN CB . 30158 1 14 . 1 1 5 5 GLN N N 15 121.697 0.015 . 1 . . . A 5 GLN N . 30158 1 15 . 1 1 6 6 THR H H 1 8.614 0.002 . 1 . . . A 6 THR H . 30158 1 16 . 1 1 6 6 THR CA C 13 61.750 0.014 . 1 . . . A 6 THR CA . 30158 1 17 . 1 1 6 6 THR CB C 13 69.407 0.014 . 1 . . . A 6 THR CB . 30158 1 18 . 1 1 6 6 THR N N 15 120.591 0.015 . 1 . . . A 6 THR N . 30158 1 19 . 1 1 7 7 VAL H H 1 9.221 0.002 . 1 . . . A 7 VAL H . 30158 1 20 . 1 1 7 7 VAL CA C 13 59.560 0.014 . 1 . . . A 7 VAL CA . 30158 1 21 . 1 1 7 7 VAL CB C 13 34.467 0.014 . 1 . . . A 7 VAL CB . 30158 1 22 . 1 1 7 7 VAL N N 15 124.340 0.015 . 1 . . . A 7 VAL N . 30158 1 23 . 1 1 8 8 GLU H H 1 8.429 0.002 . 1 . . . A 8 GLU H . 30158 1 24 . 1 1 8 8 GLU CA C 13 54.974 0.014 . 1 . . . A 8 GLU CA . 30158 1 25 . 1 1 8 8 GLU CB C 13 29.953 0.014 . 1 . . . A 8 GLU CB . 30158 1 26 . 1 1 8 8 GLU N N 15 125.266 0.015 . 1 . . . A 8 GLU N . 30158 1 27 . 1 1 9 9 ILE H H 1 8.517 0.002 . 1 . . . A 9 ILE H . 30158 1 28 . 1 1 9 9 ILE CA C 13 59.164 0.014 . 1 . . . A 9 ILE CA . 30158 1 29 . 1 1 9 9 ILE CB C 13 34.936 0.014 . 1 . . . A 9 ILE CB . 30158 1 30 . 1 1 9 9 ILE N N 15 126.151 0.015 . 1 . . . A 9 ILE N . 30158 1 31 . 1 1 10 10 THR H H 1 8.373 0.002 . 1 . . . A 10 THR H . 30158 1 32 . 1 1 10 10 THR CA C 13 61.229 0.014 . 1 . . . A 10 THR CA . 30158 1 33 . 1 1 10 10 THR CB C 13 69.817 0.014 . 1 . . . A 10 THR CB . 30158 1 34 . 1 1 10 10 THR N N 15 120.368 0.015 . 1 . . . A 10 THR N . 30158 1 35 . 1 1 12 12 LYS H H 1 8.306 0.002 . 1 . . . A 12 LYS H . 30158 1 36 . 1 1 12 12 LYS CA C 13 56.493 0.014 . 1 . . . A 12 LYS CA . 30158 1 37 . 1 1 12 12 LYS CB C 13 32.139 0.014 . 1 . . . A 12 LYS CB . 30158 1 38 . 1 1 12 12 LYS N N 15 121.989 0.015 . 1 . . . A 12 LYS N . 30158 1 39 . 1 1 13 13 LEU H H 1 8.203 0.002 . 1 . . . A 13 LEU H . 30158 1 40 . 1 1 13 13 LEU CA C 13 55.184 0.014 . 1 . . . A 13 LEU CA . 30158 1 41 . 1 1 13 13 LEU CB C 13 41.155 0.014 . 1 . . . A 13 LEU CB . 30158 1 42 . 1 1 13 13 LEU N N 15 122.653 0.015 . 1 . . . A 13 LEU N . 30158 1 43 . 1 1 14 14 GLY H H 1 8.327 0.002 . 1 . . . A 14 GLY H . 30158 1 44 . 1 1 14 14 GLY CA C 13 44.988 0.014 . 1 . . . A 14 GLY CA . 30158 1 45 . 1 1 14 14 GLY N N 15 109.100 0.015 . 1 . . . A 14 GLY N . 30158 1 46 . 1 1 17 17 ALA H H 1 8.022 0.002 . 1 . . . A 17 ALA H . 30158 1 47 . 1 1 17 17 ALA CA C 13 52.503 0.014 . 1 . . . A 17 ALA CA . 30158 1 48 . 1 1 17 17 ALA CB C 13 18.511 0.014 . 1 . . . A 17 ALA CB . 30158 1 49 . 1 1 17 17 ALA N N 15 124.179 0.015 . 1 . . . A 17 ALA N . 30158 1 50 . 1 1 19 19 PRO CA C 13 64.324 0.014 . 1 . . . A 19 PRO CA . 30158 1 51 . 1 1 19 19 PRO CB C 13 30.889 0.014 . 1 . . . A 19 PRO CB . 30158 1 52 . 1 1 20 20 ALA H H 1 8.416 0.002 . 1 . . . A 20 ALA H . 30158 1 53 . 1 1 20 20 ALA CA C 13 54.292 0.014 . 1 . . . A 20 ALA CA . 30158 1 54 . 1 1 20 20 ALA CB C 13 18.185 0.014 . 1 . . . A 20 ALA CB . 30158 1 55 . 1 1 20 20 ALA N N 15 120.844 0.015 . 1 . . . A 20 ALA N . 30158 1 56 . 1 1 21 21 MET H H 1 7.955 0.002 . 1 . . . A 21 MET H . 30158 1 57 . 1 1 21 21 MET CA C 13 56.668 0.014 . 1 . . . A 21 MET CA . 30158 1 58 . 1 1 21 21 MET CB C 13 31.372 0.014 . 1 . . . A 21 MET CB . 30158 1 59 . 1 1 21 21 MET N N 15 115.970 0.015 . 1 . . . A 21 MET N . 30158 1 60 . 1 1 22 22 LYS H H 1 7.918 0.002 . 1 . . . A 22 LYS H . 30158 1 61 . 1 1 22 22 LYS CA C 13 56.695 0.014 . 1 . . . A 22 LYS CA . 30158 1 62 . 1 1 22 22 LYS CB C 13 31.396 0.014 . 1 . . . A 22 LYS CB . 30158 1 63 . 1 1 22 22 LYS N N 15 119.807 0.015 . 1 . . . A 22 LYS N . 30158 1 64 . 1 1 23 23 LEU H H 1 7.955 0.002 . 1 . . . A 23 LEU H . 30158 1 65 . 1 1 23 23 LEU CA C 13 58.099 0.014 . 1 . . . A 23 LEU CA . 30158 1 66 . 1 1 23 23 LEU CB C 13 40.815 0.014 . 1 . . . A 23 LEU CB . 30158 1 67 . 1 1 23 23 LEU N N 15 121.451 0.015 . 1 . . . A 23 LEU N . 30158 1 68 . 1 1 24 24 PHE H H 1 8.171 0.002 . 1 . . . A 24 PHE H . 30158 1 69 . 1 1 24 24 PHE CA C 13 60.128 0.014 . 1 . . . A 24 PHE CA . 30158 1 70 . 1 1 24 24 PHE CB C 13 37.554 0.014 . 1 . . . A 24 PHE CB . 30158 1 71 . 1 1 24 24 PHE N N 15 118.458 0.015 . 1 . . . A 24 PHE N . 30158 1 72 . 1 1 25 25 GLU H H 1 8.178 0.002 . 1 . . . A 25 GLU H . 30158 1 73 . 1 1 25 25 GLU CA C 13 58.643 0.014 . 1 . . . A 25 GLU CA . 30158 1 74 . 1 1 25 25 GLU CB C 13 28.941 0.014 . 1 . . . A 25 GLU CB . 30158 1 75 . 1 1 25 25 GLU N N 15 119.660 0.015 . 1 . . . A 25 GLU N . 30158 1 76 . 1 1 26 26 LEU H H 1 8.114 0.002 . 1 . . . A 26 LEU H . 30158 1 77 . 1 1 26 26 LEU CA C 13 57.335 0.014 . 1 . . . A 26 LEU CA . 30158 1 78 . 1 1 26 26 LEU CB C 13 41.720 0.014 . 1 . . . A 26 LEU CB . 30158 1 79 . 1 1 26 26 LEU N N 15 121.473 0.015 . 1 . . . A 26 LEU N . 30158 1 80 . 1 1 27 27 MET H H 1 8.135 0.002 . 1 . . . A 27 MET H . 30158 1 81 . 1 1 27 27 MET CA C 13 56.402 0.014 . 1 . . . A 27 MET CA . 30158 1 82 . 1 1 27 27 MET CB C 13 30.939 0.014 . 1 . . . A 27 MET CB . 30158 1 83 . 1 1 27 27 MET N N 15 115.505 0.015 . 1 . . . A 27 MET N . 30158 1 84 . 1 1 28 28 GLN H H 1 7.487 0.002 . 1 . . . A 28 GLN H . 30158 1 85 . 1 1 28 28 GLN CA C 13 56.800 0.014 . 1 . . . A 28 GLN CA . 30158 1 86 . 1 1 28 28 GLN CB C 13 27.872 0.014 . 1 . . . A 28 GLN CB . 30158 1 87 . 1 1 28 28 GLN N N 15 117.512 0.015 . 1 . . . A 28 GLN N . 30158 1 88 . 1 1 29 29 GLY H H 1 7.572 0.002 . 1 . . . A 29 GLY H . 30158 1 89 . 1 1 29 29 GLY CA C 13 44.625 0.014 . 1 . . . A 29 GLY CA . 30158 1 90 . 1 1 29 29 GLY N N 15 104.808 0.015 . 1 . . . A 29 GLY N . 30158 1 91 . 1 1 30 30 PHE H H 1 7.454 0.002 . 1 . . . A 30 PHE H . 30158 1 92 . 1 1 30 30 PHE CA C 13 56.294 0.014 . 1 . . . A 30 PHE CA . 30158 1 93 . 1 1 30 30 PHE CB C 13 42.538 0.014 . 1 . . . A 30 PHE CB . 30158 1 94 . 1 1 30 30 PHE N N 15 116.651 0.015 . 1 . . . A 30 PHE N . 30158 1 95 . 1 1 31 31 ASP H H 1 9.329 0.002 . 1 . . . A 31 ASP H . 30158 1 96 . 1 1 31 31 ASP CA C 13 51.724 0.014 . 1 . . . A 31 ASP CA . 30158 1 97 . 1 1 31 31 ASP CB C 13 37.969 0.014 . 1 . . . A 31 ASP CB . 30158 1 98 . 1 1 31 31 ASP N N 15 123.518 0.015 . 1 . . . A 31 ASP N . 30158 1 99 . 1 1 32 32 ALA H H 1 7.707 0.002 . 1 . . . A 32 ALA H . 30158 1 100 . 1 1 32 32 ALA CA C 13 51.478 0.014 . 1 . . . A 32 ALA CA . 30158 1 101 . 1 1 32 32 ALA CB C 13 19.403 0.014 . 1 . . . A 32 ALA CB . 30158 1 102 . 1 1 32 32 ALA N N 15 122.258 0.015 . 1 . . . A 32 ALA N . 30158 1 103 . 1 1 33 33 GLU H H 1 8.682 0.002 . 1 . . . A 33 GLU H . 30158 1 104 . 1 1 33 33 GLU CA C 13 54.831 0.014 . 1 . . . A 33 GLU CA . 30158 1 105 . 1 1 33 33 GLU CB C 13 30.708 0.014 . 1 . . . A 33 GLU CB . 30158 1 106 . 1 1 33 33 GLU N N 15 121.492 0.015 . 1 . . . A 33 GLU N . 30158 1 107 . 1 1 34 34 VAL H H 1 8.800 0.002 . 1 . . . A 34 VAL H . 30158 1 108 . 1 1 34 34 VAL CA C 13 60.460 0.014 . 1 . . . A 34 VAL CA . 30158 1 109 . 1 1 34 34 VAL CB C 13 33.092 0.014 . 1 . . . A 34 VAL CB . 30158 1 110 . 1 1 34 34 VAL N N 15 126.157 0.015 . 1 . . . A 34 VAL N . 30158 1 111 . 1 1 35 35 LEU H H 1 9.501 0.002 . 1 . . . A 35 LEU H . 30158 1 112 . 1 1 35 35 LEU CA C 13 52.995 0.014 . 1 . . . A 35 LEU CA . 30158 1 113 . 1 1 35 35 LEU CB C 13 45.031 0.014 . 1 . . . A 35 LEU CB . 30158 1 114 . 1 1 35 35 LEU N N 15 129.980 0.015 . 1 . . . A 35 LEU N . 30158 1 115 . 1 1 36 36 LEU H H 1 8.857 0.002 . 1 . . . A 36 LEU H . 30158 1 116 . 1 1 36 36 LEU CA C 13 52.759 0.014 . 1 . . . A 36 LEU CA . 30158 1 117 . 1 1 36 36 LEU CB C 13 43.459 0.014 . 1 . . . A 36 LEU CB . 30158 1 118 . 1 1 36 36 LEU N N 15 120.995 0.015 . 1 . . . A 36 LEU N . 30158 1 119 . 1 1 37 37 ARG H H 1 9.124 0.002 . 1 . . . A 37 ARG H . 30158 1 120 . 1 1 37 37 ARG CA C 13 53.994 0.014 . 1 . . . A 37 ARG CA . 30158 1 121 . 1 1 37 37 ARG CB C 13 33.341 0.014 . 1 . . . A 37 ARG CB . 30158 1 122 . 1 1 37 37 ARG N N 15 121.580 0.015 . 1 . . . A 37 ARG N . 30158 1 123 . 1 1 38 38 ASN H H 1 8.313 0.002 . 1 . . . A 38 ASN H . 30158 1 124 . 1 1 38 38 ASN CA C 13 50.516 0.014 . 1 . . . A 38 ASN CA . 30158 1 125 . 1 1 38 38 ASN CB C 13 38.995 0.014 . 1 . . . A 38 ASN CB . 30158 1 126 . 1 1 38 38 ASN N N 15 122.614 0.015 . 1 . . . A 38 ASN N . 30158 1 127 . 1 1 39 39 ASP H H 1 8.862 0.002 . 1 . . . A 39 ASP H . 30158 1 128 . 1 1 39 39 ASP CA C 13 55.619 0.014 . 1 . . . A 39 ASP CA . 30158 1 129 . 1 1 39 39 ASP CB C 13 39.502 0.014 . 1 . . . A 39 ASP CB . 30158 1 130 . 1 1 39 39 ASP N N 15 118.727 0.015 . 1 . . . A 39 ASP N . 30158 1 131 . 1 1 40 40 GLU H H 1 7.613 0.002 . 1 . . . A 40 GLU H . 30158 1 132 . 1 1 40 40 GLU CA C 13 55.701 0.014 . 1 . . . A 40 GLU CA . 30158 1 133 . 1 1 40 40 GLU CB C 13 29.285 0.014 . 1 . . . A 40 GLU CB . 30158 1 134 . 1 1 40 40 GLU N N 15 118.481 0.015 . 1 . . . A 40 GLU N . 30158 1 135 . 1 1 41 41 GLY H H 1 8.160 0.002 . 1 . . . A 41 GLY H . 30158 1 136 . 1 1 41 41 GLY CA C 13 44.657 0.014 . 1 . . . A 41 GLY CA . 30158 1 137 . 1 1 41 41 GLY N N 15 108.414 0.015 . 1 . . . A 41 GLY N . 30158 1 138 . 1 1 42 42 THR H H 1 7.991 0.002 . 1 . . . A 42 THR H . 30158 1 139 . 1 1 42 42 THR CA C 13 62.904 0.014 . 1 . . . A 42 THR CA . 30158 1 140 . 1 1 42 42 THR CB C 13 67.905 0.014 . 1 . . . A 42 THR CB . 30158 1 141 . 1 1 42 42 THR N N 15 121.019 0.015 . 1 . . . A 42 THR N . 30158 1 142 . 1 1 43 43 GLU H H 1 8.470 0.002 . 1 . . . A 43 GLU H . 30158 1 143 . 1 1 43 43 GLU CA C 13 54.115 0.014 . 1 . . . A 43 GLU CA . 30158 1 144 . 1 1 43 43 GLU CB C 13 32.099 0.014 . 1 . . . A 43 GLU CB . 30158 1 145 . 1 1 43 43 GLU N N 15 125.605 0.015 . 1 . . . A 43 GLU N . 30158 1 146 . 1 1 44 44 ALA H H 1 9.081 0.002 . 1 . . . A 44 ALA H . 30158 1 147 . 1 1 44 44 ALA CA C 13 50.717 0.014 . 1 . . . A 44 ALA CA . 30158 1 148 . 1 1 44 44 ALA CB C 13 21.788 0.014 . 1 . . . A 44 ALA CB . 30158 1 149 . 1 1 44 44 ALA N N 15 124.760 0.015 . 1 . . . A 44 ALA N . 30158 1 150 . 1 1 45 45 GLU H H 1 8.846 0.002 . 1 . . . A 45 GLU H . 30158 1 151 . 1 1 45 45 GLU CA C 13 56.359 0.014 . 1 . . . A 45 GLU CA . 30158 1 152 . 1 1 45 45 GLU CB C 13 29.300 0.014 . 1 . . . A 45 GLU CB . 30158 1 153 . 1 1 45 45 GLU N N 15 122.679 0.015 . 1 . . . A 45 GLU N . 30158 1 154 . 1 1 46 46 ALA H H 1 8.751 0.002 . 1 . . . A 46 ALA H . 30158 1 155 . 1 1 46 46 ALA CA C 13 54.352 0.014 . 1 . . . A 46 ALA CA . 30158 1 156 . 1 1 46 46 ALA CB C 13 17.965 0.014 . 1 . . . A 46 ALA CB . 30158 1 157 . 1 1 46 46 ALA N N 15 124.772 0.015 . 1 . . . A 46 ALA N . 30158 1 158 . 1 1 47 47 ASN CB C 13 37.173 0.014 . 1 . . . A 47 ASN CB . 30158 1 159 . 1 1 48 48 SER H H 1 7.844 0.002 . 1 . . . A 48 SER H . 30158 1 160 . 1 1 48 48 SER CA C 13 57.180 0.014 . 1 . . . A 48 SER CA . 30158 1 161 . 1 1 48 48 SER CB C 13 65.610 0.014 . 1 . . . A 48 SER CB . 30158 1 162 . 1 1 48 48 SER N N 15 115.069 0.015 . 1 . . . A 48 SER N . 30158 1 163 . 1 1 49 49 VAL CA C 13 65.325 0.014 . 1 . . . A 49 VAL CA . 30158 1 164 . 1 1 49 49 VAL CB C 13 30.742 0.014 . 1 . . . A 49 VAL CB . 30158 1 165 . 1 1 50 50 ILE H H 1 7.815 0.002 . 1 . . . A 50 ILE H . 30158 1 166 . 1 1 50 50 ILE CA C 13 63.170 0.014 . 1 . . . A 50 ILE CA . 30158 1 167 . 1 1 50 50 ILE CB C 13 36.201 0.014 . 1 . . . A 50 ILE CB . 30158 1 168 . 1 1 50 50 ILE N N 15 119.243 0.015 . 1 . . . A 50 ILE N . 30158 1 169 . 1 1 51 51 ALA H H 1 7.721 0.002 . 1 . . . A 51 ALA H . 30158 1 170 . 1 1 51 51 ALA CA C 13 54.797 0.014 . 1 . . . A 51 ALA CA . 30158 1 171 . 1 1 51 51 ALA CB C 13 18.076 0.014 . 1 . . . A 51 ALA CB . 30158 1 172 . 1 1 51 51 ALA N N 15 123.032 0.015 . 1 . . . A 51 ALA N . 30158 1 173 . 1 1 52 52 LEU H H 1 7.414 0.002 . 1 . . . A 52 LEU H . 30158 1 174 . 1 1 52 52 LEU CA C 13 57.354 0.014 . 1 . . . A 52 LEU CA . 30158 1 175 . 1 1 52 52 LEU CB C 13 40.288 0.014 . 1 . . . A 52 LEU CB . 30158 1 176 . 1 1 52 52 LEU N N 15 116.604 0.015 . 1 . . . A 52 LEU N . 30158 1 177 . 1 1 53 53 LEU H H 1 7.708 0.002 . 1 . . . A 53 LEU H . 30158 1 178 . 1 1 53 53 LEU CA C 13 57.030 0.014 . 1 . . . A 53 LEU CA . 30158 1 179 . 1 1 53 53 LEU CB C 13 40.391 0.014 . 1 . . . A 53 LEU CB . 30158 1 180 . 1 1 53 53 LEU N N 15 119.609 0.015 . 1 . . . A 53 LEU N . 30158 1 181 . 1 1 55 55 LEU H H 1 7.973 0.002 . 1 . . . A 55 LEU H . 30158 1 182 . 1 1 55 55 LEU CA C 13 56.616 0.014 . 1 . . . A 55 LEU CA . 30158 1 183 . 1 1 55 55 LEU CB C 13 40.786 0.014 . 1 . . . A 55 LEU CB . 30158 1 184 . 1 1 55 55 LEU N N 15 119.700 0.015 . 1 . . . A 55 LEU N . 30158 1 185 . 1 1 56 56 ASP H H 1 7.945 0.002 . 1 . . . A 56 ASP H . 30158 1 186 . 1 1 56 56 ASP CA C 13 56.319 0.014 . 1 . . . A 56 ASP CA . 30158 1 187 . 1 1 56 56 ASP CB C 13 40.813 0.014 . 1 . . . A 56 ASP CB . 30158 1 188 . 1 1 56 56 ASP N N 15 119.809 0.015 . 1 . . . A 56 ASP N . 30158 1 189 . 1 1 57 57 SER H H 1 7.799 0.002 . 1 . . . A 57 SER H . 30158 1 190 . 1 1 57 57 SER CA C 13 58.694 0.014 . 1 . . . A 57 SER CA . 30158 1 191 . 1 1 57 57 SER CB C 13 63.577 0.014 . 1 . . . A 57 SER CB . 30158 1 192 . 1 1 57 57 SER N N 15 113.686 0.015 . 1 . . . A 57 SER N . 30158 1 193 . 1 1 58 58 ALA H H 1 7.747 0.002 . 1 . . . A 58 ALA H . 30158 1 194 . 1 1 58 58 ALA CA C 13 52.058 0.014 . 1 . . . A 58 ALA CA . 30158 1 195 . 1 1 58 58 ALA CB C 13 18.489 0.014 . 1 . . . A 58 ALA CB . 30158 1 196 . 1 1 58 58 ALA N N 15 124.442 0.015 . 1 . . . A 58 ALA N . 30158 1 197 . 1 1 59 59 LYS H H 1 7.581 0.002 . 1 . . . A 59 LYS H . 30158 1 198 . 1 1 59 59 LYS CA C 13 57.734 0.014 . 1 . . . A 59 LYS CA . 30158 1 199 . 1 1 59 59 LYS CB C 13 31.397 0.014 . 1 . . . A 59 LYS CB . 30158 1 200 . 1 1 59 59 LYS N N 15 118.716 0.015 . 1 . . . A 59 LYS N . 30158 1 201 . 1 1 60 60 GLY H H 1 8.685 0.002 . 1 . . . A 60 GLY H . 30158 1 202 . 1 1 60 60 GLY CA C 13 45.137 0.014 . 1 . . . A 60 GLY CA . 30158 1 203 . 1 1 60 60 GLY N N 15 112.851 0.015 . 1 . . . A 60 GLY N . 30158 1 204 . 1 1 61 61 ARG H H 1 8.487 0.002 . 1 . . . A 61 ARG H . 30158 1 205 . 1 1 61 61 ARG CA C 13 54.540 0.014 . 1 . . . A 61 ARG CA . 30158 1 206 . 1 1 61 61 ARG CB C 13 30.845 0.014 . 1 . . . A 61 ARG CB . 30158 1 207 . 1 1 61 61 ARG N N 15 120.986 0.015 . 1 . . . A 61 ARG N . 30158 1 208 . 1 1 62 62 GLN H H 1 8.234 0.002 . 1 . . . A 62 GLN H . 30158 1 209 . 1 1 62 62 GLN CA C 13 54.509 0.014 . 1 . . . A 62 GLN CA . 30158 1 210 . 1 1 62 62 GLN CB C 13 30.329 0.014 . 1 . . . A 62 GLN CB . 30158 1 211 . 1 1 62 62 GLN N N 15 117.974 0.015 . 1 . . . A 62 GLN N . 30158 1 212 . 1 1 63 63 ILE H H 1 8.878 0.002 . 1 . . . A 63 ILE H . 30158 1 213 . 1 1 63 63 ILE CA C 13 58.184 0.014 . 1 . . . A 63 ILE CA . 30158 1 214 . 1 1 63 63 ILE CB C 13 40.564 0.014 . 1 . . . A 63 ILE CB . 30158 1 215 . 1 1 63 63 ILE N N 15 122.196 0.015 . 1 . . . A 63 ILE N . 30158 1 216 . 1 1 64 64 GLU H H 1 8.917 0.002 . 1 . . . A 64 GLU H . 30158 1 217 . 1 1 64 64 GLU CA C 13 54.915 0.014 . 1 . . . A 64 GLU CA . 30158 1 218 . 1 1 64 64 GLU CB C 13 31.643 0.014 . 1 . . . A 64 GLU CB . 30158 1 219 . 1 1 64 64 GLU N N 15 125.699 0.015 . 1 . . . A 64 GLU N . 30158 1 220 . 1 1 65 65 VAL H H 1 8.785 0.002 . 1 . . . A 65 VAL H . 30158 1 221 . 1 1 65 65 VAL CA C 13 60.268 0.014 . 1 . . . A 65 VAL CA . 30158 1 222 . 1 1 65 65 VAL CB C 13 31.990 0.014 . 1 . . . A 65 VAL CB . 30158 1 223 . 1 1 65 65 VAL N N 15 126.472 0.015 . 1 . . . A 65 VAL N . 30158 1 224 . 1 1 66 66 GLU H H 1 9.056 0.002 . 1 . . . A 66 GLU H . 30158 1 225 . 1 1 66 66 GLU CA C 13 53.614 0.014 . 1 . . . A 66 GLU CA . 30158 1 226 . 1 1 66 66 GLU CB C 13 33.108 0.014 . 1 . . . A 66 GLU CB . 30158 1 227 . 1 1 66 66 GLU N N 15 127.117 0.015 . 1 . . . A 66 GLU N . 30158 1 228 . 1 1 67 67 ALA H H 1 9.270 0.002 . 1 . . . A 67 ALA H . 30158 1 229 . 1 1 67 67 ALA CA C 13 49.674 0.014 . 1 . . . A 67 ALA CA . 30158 1 230 . 1 1 67 67 ALA CB C 13 23.334 0.014 . 1 . . . A 67 ALA CB . 30158 1 231 . 1 1 67 67 ALA N N 15 128.055 0.015 . 1 . . . A 67 ALA N . 30158 1 232 . 1 1 68 68 THR H H 1 8.726 0.002 . 1 . . . A 68 THR H . 30158 1 233 . 1 1 68 68 THR CA C 13 60.881 0.014 . 1 . . . A 68 THR CA . 30158 1 234 . 1 1 68 68 THR CB C 13 71.547 0.014 . 1 . . . A 68 THR CB . 30158 1 235 . 1 1 68 68 THR N N 15 116.747 0.015 . 1 . . . A 68 THR N . 30158 1 236 . 1 1 69 69 GLY H H 1 10.209 0.002 . 1 . . . A 69 GLY H . 30158 1 237 . 1 1 69 69 GLY CA C 13 44.483 0.014 . 1 . . . A 69 GLY CA . 30158 1 238 . 1 1 69 69 GLY N N 15 119.759 0.015 . 1 . . . A 69 GLY N . 30158 1 239 . 1 1 70 70 PRO CA C 13 65.575 0.014 . 1 . . . A 70 PRO CA . 30158 1 240 . 1 1 70 70 PRO CB C 13 32.171 0.014 . 1 . . . A 70 PRO CB . 30158 1 241 . 1 1 71 71 GLN H H 1 8.259 0.002 . 1 . . . A 71 GLN H . 30158 1 242 . 1 1 71 71 GLN CA C 13 53.852 0.014 . 1 . . . A 71 GLN CA . 30158 1 243 . 1 1 71 71 GLN CB C 13 28.249 0.014 . 1 . . . A 71 GLN CB . 30158 1 244 . 1 1 71 71 GLN N N 15 112.781 0.015 . 1 . . . A 71 GLN N . 30158 1 245 . 1 1 72 72 GLU H H 1 7.836 0.002 . 1 . . . A 72 GLU H . 30158 1 246 . 1 1 72 72 GLU CA C 13 59.192 0.014 . 1 . . . A 72 GLU CA . 30158 1 247 . 1 1 72 72 GLU CB C 13 26.178 0.014 . 1 . . . A 72 GLU CB . 30158 1 248 . 1 1 72 72 GLU N N 15 118.571 0.015 . 1 . . . A 72 GLU N . 30158 1 249 . 1 1 73 73 GLU H H 1 8.434 0.002 . 1 . . . A 73 GLU H . 30158 1 250 . 1 1 73 73 GLU CA C 13 60.153 0.014 . 1 . . . A 73 GLU CA . 30158 1 251 . 1 1 73 73 GLU CB C 13 28.359 0.014 . 1 . . . A 73 GLU CB . 30158 1 252 . 1 1 73 73 GLU N N 15 119.926 0.015 . 1 . . . A 73 GLU N . 30158 1 253 . 1 1 74 74 GLU H H 1 8.954 0.002 . 1 . . . A 74 GLU H . 30158 1 254 . 1 1 74 74 GLU CA C 13 59.001 0.014 . 1 . . . A 74 GLU CA . 30158 1 255 . 1 1 74 74 GLU CB C 13 28.558 0.014 . 1 . . . A 74 GLU CB . 30158 1 256 . 1 1 74 74 GLU N N 15 122.035 0.015 . 1 . . . A 74 GLU N . 30158 1 257 . 1 1 75 75 ALA H H 1 8.259 0.002 . 1 . . . A 75 ALA H . 30158 1 258 . 1 1 75 75 ALA CA C 13 53.739 0.014 . 1 . . . A 75 ALA CA . 30158 1 259 . 1 1 75 75 ALA CB C 13 17.619 0.014 . 1 . . . A 75 ALA CB . 30158 1 260 . 1 1 75 75 ALA N N 15 123.098 0.015 . 1 . . . A 75 ALA N . 30158 1 261 . 1 1 76 76 LEU H H 1 7.801 0.002 . 1 . . . A 76 LEU H . 30158 1 262 . 1 1 76 76 LEU CA C 13 58.029 0.014 . 1 . . . A 76 LEU CA . 30158 1 263 . 1 1 76 76 LEU CB C 13 40.701 0.014 . 1 . . . A 76 LEU CB . 30158 1 264 . 1 1 76 76 LEU N N 15 117.245 0.015 . 1 . . . A 76 LEU N . 30158 1 265 . 1 1 77 77 ALA H H 1 7.463 0.002 . 1 . . . A 77 ALA H . 30158 1 266 . 1 1 77 77 ALA CA C 13 54.468 0.014 . 1 . . . A 77 ALA CA . 30158 1 267 . 1 1 77 77 ALA CB C 13 17.266 0.014 . 1 . . . A 77 ALA CB . 30158 1 268 . 1 1 77 77 ALA N N 15 117.861 0.015 . 1 . . . A 77 ALA N . 30158 1 269 . 1 1 78 78 ALA H H 1 7.653 0.002 . 1 . . . A 78 ALA H . 30158 1 270 . 1 1 78 78 ALA CA C 13 54.336 0.014 . 1 . . . A 78 ALA CA . 30158 1 271 . 1 1 78 78 ALA CB C 13 18.295 0.014 . 1 . . . A 78 ALA CB . 30158 1 272 . 1 1 78 78 ALA N N 15 121.025 0.015 . 1 . . . A 78 ALA N . 30158 1 273 . 1 1 79 79 VAL H H 1 8.066 0.002 . 1 . . . A 79 VAL H . 30158 1 274 . 1 1 79 79 VAL CA C 13 66.028 0.014 . 1 . . . A 79 VAL CA . 30158 1 275 . 1 1 79 79 VAL CB C 13 30.534 0.014 . 1 . . . A 79 VAL CB . 30158 1 276 . 1 1 79 79 VAL N N 15 120.568 0.015 . 1 . . . A 79 VAL N . 30158 1 277 . 1 1 80 80 ILE H H 1 8.316 0.002 . 1 . . . A 80 ILE H . 30158 1 278 . 1 1 80 80 ILE CA C 13 63.992 0.014 . 1 . . . A 80 ILE CA . 30158 1 279 . 1 1 80 80 ILE CB C 13 35.591 0.014 . 1 . . . A 80 ILE CB . 30158 1 280 . 1 1 80 80 ILE N N 15 119.228 0.015 . 1 . . . A 80 ILE N . 30158 1 281 . 1 1 81 81 ALA H H 1 7.763 0.002 . 1 . . . A 81 ALA H . 30158 1 282 . 1 1 81 81 ALA CA C 13 54.290 0.014 . 1 . . . A 81 ALA CA . 30158 1 283 . 1 1 81 81 ALA CB C 13 17.316 0.014 . 1 . . . A 81 ALA CB . 30158 1 284 . 1 1 81 81 ALA N N 15 120.606 0.015 . 1 . . . A 81 ALA N . 30158 1 285 . 1 1 82 82 LEU H H 1 7.625 0.002 . 1 . . . A 82 LEU H . 30158 1 286 . 1 1 82 82 LEU CA C 13 57.107 0.014 . 1 . . . A 82 LEU CA . 30158 1 287 . 1 1 82 82 LEU CB C 13 40.333 0.014 . 1 . . . A 82 LEU CB . 30158 1 288 . 1 1 82 82 LEU N N 15 120.202 0.015 . 1 . . . A 82 LEU N . 30158 1 289 . 1 1 83 83 PHE H H 1 7.884 0.002 . 1 . . . A 83 PHE H . 30158 1 290 . 1 1 83 83 PHE CA C 13 58.239 0.014 . 1 . . . A 83 PHE CA . 30158 1 291 . 1 1 83 83 PHE CB C 13 38.063 0.014 . 1 . . . A 83 PHE CB . 30158 1 292 . 1 1 83 83 PHE N N 15 116.834 0.015 . 1 . . . A 83 PHE N . 30158 1 293 . 1 1 84 84 ASN H H 1 8.008 0.002 . 1 . . . A 84 ASN H . 30158 1 294 . 1 1 84 84 ASN CA C 13 52.979 0.014 . 1 . . . A 84 ASN CA . 30158 1 295 . 1 1 84 84 ASN CB C 13 39.249 0.014 . 1 . . . A 84 ASN CB . 30158 1 296 . 1 1 84 84 ASN N N 15 118.665 0.015 . 1 . . . A 84 ASN N . 30158 1 297 . 1 1 85 85 SER H H 1 7.692 0.002 . 1 . . . A 85 SER H . 30158 1 298 . 1 1 85 85 SER CA C 13 60.374 0.014 . 1 . . . A 85 SER CA . 30158 1 299 . 1 1 85 85 SER CB C 13 65.063 0.014 . 1 . . . A 85 SER CB . 30158 1 300 . 1 1 85 85 SER N N 15 121.968 0.015 . 1 . . . A 85 SER N . 30158 1 stop_ save_