data_19464 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19464 _Entry.Title ; NMR structure of the HicA toxin from Burkholderia pseudomallei ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-08-28 _Entry.Accession_date 2013-08-28 _Entry.Last_release_date 2014-02-12 _Entry.Original_release_date 2014-02-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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.Entry_ID 1 Victoria Higman . A. . 19464 2 Aaron Butt . . . 19464 3 Claudia Hemsley . . . 19464 4 Nicholas Harmer . . . 19464 5 Matthew Crump . P. . 19464 6 Richard Titball . W. . 19464 7 C. Williams . . . 19464 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' . 19464 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . Bristol . 19464 2 . Titball . 19464 3 . HIGMANGroup . 19464 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HicA . 19464 toxin . 19464 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19464 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 176 19464 '15N chemical shifts' 50 19464 '1H chemical shifts' 345 19464 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-02-12 2013-08-28 original author . 19464 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19464 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24502667 _Citation.Full_citation . _Citation.Title 'The HicA toxin from Burkholderia pseudomallei has a role in persister cell formation.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full 'The Biochemical journal' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Aaron Butt . . . 19464 1 2 Victoria Higman . A. . 19464 1 3 Christopher Williams . . . 19464 1 4 Matthew Crump . P. . 19464 1 5 Claudia Hemsley . M. . 19464 1 6 Nicholas Harmer . . . 19464 1 7 Richard Titball . W. . 19464 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19464 _Assembly.ID 1 _Assembly.Name HicA _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _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 7321.6006 _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 HicA 1 $HicA A . yes native no no . . . 19464 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HicA _Entity.Sf_category entity _Entity.Sf_framecode HicA _Entity.Entry_ID 19464 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HicA _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 ; DRTGSELMNSSKLIRMLEED GWRLVRVTGSAHHFKHPKKP GLVTVPHPKKDLPIGTVKSI QKSAGL ; _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation YES _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7321.6006 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q63NA6_BURPS . Q63NA6 . . . . . . . . . . . . . . 19464 1 2 no PDB 4C26 . "Solution Nmr Structure Of The Hica Toxin From Burkholderia Pseudomallei" . . . . . 100.00 66 100.00 100.00 1.05e-38 . . . . 19464 1 3 no EMBL CAH37841 . "conserved hypothetical protein [Burkholderia pseudomallei K96243]" . . . . . 89.39 59 98.31 98.31 3.03e-32 . . . . 19464 1 4 no GB ABC36086 . "conserved hypothetical protein [Burkholderia thailandensis E264]" . . . . . 89.39 59 98.31 98.31 3.03e-32 . . . . 19464 1 5 no REF WP_009893919 . "MULTISPECIES: hypothetical protein [pseudomallei group]" . . . . . 89.39 59 98.31 98.31 3.03e-32 . . . . 19464 1 6 no REF YP_110413 . "hypothetical protein BPSS0390 [Burkholderia pseudomallei K96243]" . . . . . 89.39 59 98.31 98.31 3.03e-32 . . . . 19464 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 . ASP . 19464 1 2 . ARG . 19464 1 3 . THR . 19464 1 4 . GLY . 19464 1 5 . SER . 19464 1 6 . GLU . 19464 1 7 . LEU . 19464 1 8 . MET . 19464 1 9 . ASN . 19464 1 10 . SER . 19464 1 11 . SER . 19464 1 12 . LYS . 19464 1 13 . LEU . 19464 1 14 . ILE . 19464 1 15 . ARG . 19464 1 16 . MET . 19464 1 17 . LEU . 19464 1 18 . GLU . 19464 1 19 . GLU . 19464 1 20 . ASP . 19464 1 21 . GLY . 19464 1 22 . TRP . 19464 1 23 . ARG . 19464 1 24 . LEU . 19464 1 25 . VAL . 19464 1 26 . ARG . 19464 1 27 . VAL . 19464 1 28 . THR . 19464 1 29 . GLY . 19464 1 30 . SER . 19464 1 31 . ALA . 19464 1 32 . HIS . 19464 1 33 . HIS . 19464 1 34 . PHE . 19464 1 35 . LYS . 19464 1 36 . HIS . 19464 1 37 . PRO . 19464 1 38 . LYS . 19464 1 39 . LYS . 19464 1 40 . PRO . 19464 1 41 . GLY . 19464 1 42 . LEU . 19464 1 43 . VAL . 19464 1 44 . THR . 19464 1 45 . VAL . 19464 1 46 . PRO . 19464 1 47 . HIS . 19464 1 48 . PRO . 19464 1 49 . LYS . 19464 1 50 . LYS . 19464 1 51 . ASP . 19464 1 52 . LEU . 19464 1 53 . PRO . 19464 1 54 . ILE . 19464 1 55 . GLY . 19464 1 56 . THR . 19464 1 57 . VAL . 19464 1 58 . LYS . 19464 1 59 . SER . 19464 1 60 . ILE . 19464 1 61 . GLN . 19464 1 62 . LYS . 19464 1 63 . SER . 19464 1 64 . ALA . 19464 1 65 . GLY . 19464 1 66 . LEU . 19464 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 . ASP 1 1 19464 1 . ARG 2 2 19464 1 . THR 3 3 19464 1 . GLY 4 4 19464 1 . SER 5 5 19464 1 . GLU 6 6 19464 1 . LEU 7 7 19464 1 . MET 8 8 19464 1 . ASN 9 9 19464 1 . SER 10 10 19464 1 . SER 11 11 19464 1 . LYS 12 12 19464 1 . LEU 13 13 19464 1 . ILE 14 14 19464 1 . ARG 15 15 19464 1 . MET 16 16 19464 1 . LEU 17 17 19464 1 . GLU 18 18 19464 1 . GLU 19 19 19464 1 . ASP 20 20 19464 1 . GLY 21 21 19464 1 . TRP 22 22 19464 1 . ARG 23 23 19464 1 . LEU 24 24 19464 1 . VAL 25 25 19464 1 . ARG 26 26 19464 1 . VAL 27 27 19464 1 . THR 28 28 19464 1 . GLY 29 29 19464 1 . SER 30 30 19464 1 . ALA 31 31 19464 1 . HIS 32 32 19464 1 . HIS 33 33 19464 1 . PHE 34 34 19464 1 . LYS 35 35 19464 1 . HIS 36 36 19464 1 . PRO 37 37 19464 1 . LYS 38 38 19464 1 . LYS 39 39 19464 1 . PRO 40 40 19464 1 . GLY 41 41 19464 1 . LEU 42 42 19464 1 . VAL 43 43 19464 1 . THR 44 44 19464 1 . VAL 45 45 19464 1 . PRO 46 46 19464 1 . HIS 47 47 19464 1 . PRO 48 48 19464 1 . LYS 49 49 19464 1 . LYS 50 50 19464 1 . ASP 51 51 19464 1 . LEU 52 52 19464 1 . PRO 53 53 19464 1 . ILE 54 54 19464 1 . GLY 55 55 19464 1 . THR 56 56 19464 1 . VAL 57 57 19464 1 . LYS 58 58 19464 1 . SER 59 59 19464 1 . ILE 60 60 19464 1 . GLN 61 61 19464 1 . LYS 62 62 19464 1 . SER 63 63 19464 1 . ALA 64 64 19464 1 . GLY 65 65 19464 1 . LEU 66 66 19464 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 19464 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HicA . 28450 organism . 'Burkholderia pseudomallei' 'Burkholderia pseudomallei' . . Bacteria . Burkholderia pseudomallei K96243 . . . . . . . . . . . . . . . . . . . . 19464 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 19464 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HicA . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET26-b . . . . . . 19464 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_HicA1H15N _Sample.Sf_category sample _Sample.Sf_framecode HicA1H15N _Sample.Entry_ID 19464 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HicA '[U-98% 13C; U-98% 15N]' . . 1 $HicA . . 1.0 . . mM . . . . 19464 1 stop_ save_ save_HicA1H15N13C _Sample.Sf_category sample _Sample.Sf_framecode HicA1H15N13C _Sample.Entry_ID 19464 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HicA '[U-98% 13C; U-98% 15N]' . . 1 $HicA . . 1.0 . . mM . . . . 19464 2 stop_ save_ save_HicA1H _Sample.Sf_category sample _Sample.Sf_framecode HicA1H _Sample.Entry_ID 19464 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HicA '[U-98% 13C; U-98% 15N]' . . 1 $HicA . . 1.0 . . mM . . . . 19464 3 2 NaCl 'natural abundance' . . . . . . 150.0 . . mM . . . . 19464 3 3 'sodium phosphate' 'natural abundance' . . . . . . 20.0 . . mM . . . . 19464 3 stop_ save_ save_sample_new_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_new_3 _Sample.Entry_ID 19464 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'HicA 1.0mM, NaCl 150mM, sodium phosphate 20mM' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HicA '[U-98% 13C; U-98% 15N]' . . 1 $HicA . . 1.0 . . mM . . . . 19464 4 2 NaCl 'natural abundance' . . . . . . 150.0 . . mM . . . . 19464 4 3 'sodium phosphate' 'natural abundance' . . . . . . 20.0 . . mM . . . . 19464 4 stop_ save_ ####################### # Sample conditions # ####################### save_25C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 25C _Sample_condition_list.Entry_ID 19464 _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 pH 7.400 . pH 19464 1 pressure 1.000 . atm 19464 1 temperature 298.000 . K 19464 1 stop_ save_ save_20C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 20C _Sample_condition_list.Entry_ID 19464 _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 pH 7.400 . pH 19464 2 pressure 1.000 . atm 19464 2 temperature 293.000 . K 19464 2 stop_ save_ ############################ # Computer software used # ############################ save_Aria _Software.Sf_category software _Software.Sf_framecode Aria _Software.Entry_ID 19464 _Software.ID 1 _Software.Name ARIA _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'RIEPING W., HABECK M., BARDIAUX B., BERNARD A.,MALLIAVIN T.E., NILGES M.' . . 19464 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NOE Assignment' 19464 1 'Structure Calculation' 19464 1 'Water Refinement' 19464 1 stop_ save_ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 19464 _Software.ID 2 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . save_ save_CING _Software.Sf_category software _Software.Sf_framecode CING _Software.Entry_ID 19464 _Software.ID 3 _Software.Name CING _Software.Version - _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Doreleijers, Sousa da Silva, Krieger, Nabuurs, Spronk, Stevens, Vranken, Vriend, Vuister' . . 19464 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure and Restraint Validation' 19464 3 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 19464 _Software.ID 4 _Software.Name ANALYSIS _Software.Version 2.2 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 19464 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Peak Picking' 19464 4 Refinement 19464 4 'Resonance Assignment' 19464 4 stop_ save_ save_DANGLE _Software.Sf_category software _Software.Sf_framecode DANGLE _Software.Entry_ID 19464 _Software.ID 5 _Software.Name DANGLE _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cheung, Maguire, Stevens, Broadhurst' . . 19464 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Dihedral Angle Prediction from Chemical Shifts' 19464 5 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19464 _Software.ID 6 _Software.Name NMRPipe _Software.Version - _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Frank Delaglio' . . 19464 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectral Processing' 19464 6 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 19464 _Software.ID 7 _Software.Name PSVS _Software.Version 1.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya, Tejero, Montelione' . . 19464 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure Validation' 19464 7 stop_ save_ save_PyRPF _Software.Sf_category software _Software.Sf_framecode PyRPF _Software.Entry_ID 19464 _Software.ID 8 _Software.Name PyRPF _Software.Version 0.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19464 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Restraint Validation' 19464 8 stop_ save_ save_torsion-angle_dynamics_simulated_annealing _Method.Sf_category method _Method.Sf_framecode torsion-angle_dynamics_simulated_annealing _Method.Entry_ID 19464 _Method.ID 1 _Method.Derivation_type . _Method.Details 'torsion-angle dynamics simulated annealing' _Method.Computer_ID . _Method.Computer_label . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600cryo _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600cryo _NMR_spectrometer.Entry_ID 19464 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _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 19464 _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 600cryo Varian VNMRS . 600 . . . 19464 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 19464 _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 $NMR_spectrometer_expt . . . . . . . . 1 $HicA1H15N isotropic . . 1 $25C . . . 1 $600cryo . . . . . . . . . . . . . . . . 19464 1 2 '3D 1H-15N TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $HicA1H15N isotropic . . 1 $25C . . . 1 $600cryo . . . . . . . . . . . . . . . . 19464 1 3 'HNHA (H{[N]+[HA]})' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $HicA1H15N isotropic . . 1 $25C . . . 1 $600cryo . . . . . . . . . . . . . . . . 19464 1 4 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $HicA1H15N13C isotropic . . 1 $25C . . . 1 $600cryo . . . . . . . . . . . . . . . . 19464 1 5 '2D 1H-15N HSQC/HMQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $HicA1H15N isotropic . . 1 $25C . . . 1 $600cryo . . . . . . . . . . . . . . . . 19464 1 6 '2D 1H-13C HSQC/HMQC' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $HicA1H15N13C isotropic . . 1 $25C . . . 1 $600cryo . . . . . . . . . . . . . . . . 19464 1 7 '3D 1H-13C NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $HicA1H15N13C isotropic . . 1 $25C . . . 1 $600cryo . . . . . . . . . . . . . . . . 19464 1 8 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $HicA1H15N13C isotropic . . 1 $25C . . . 1 $600cryo . . . . . . . . . . . . . . . . 19464 1 9 '3D HCCH-TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $HicA1H15N13C isotropic . . 1 $25C . . . 1 $600cryo . . . . . . . . . . . . . . . . 19464 1 10 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 3 $HicA1H isotropic . . 2 $20C . . . 1 $600cryo . . . . . . . . . . . . . . . . 19464 1 11 '3D 1H-13C NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $HicA1H15N13C isotropic . . 1 $25C . . . 1 $600cryo . . . . . . . . . . . . . . . . 19464 1 12 HNHA no 1 $NMR_spectrometer_expt . . . . . . . . 4 $sample_new_3 solution . . 2 $20C . . . 1 $600cryo . . . . . . . . . . . . . . . . 19464 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19464 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $600cryo _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID 1 _NMR_spec_expt.Method_label $torsion-angle_dynamics_simulated_annealing _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19464 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19464 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19464 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19464 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 19464 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $25C _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 1 '3D 1H-15N NOESY' 1 $HicA1H15N isotropic 19464 1 2 '3D 1H-15N TOCSY' 1 $HicA1H15N isotropic 19464 1 3 'HNHA (H{[N]+[HA]})' 1 $HicA1H15N isotropic 19464 1 4 '3D HNCA' 2 $HicA1H15N13C isotropic 19464 1 5 '2D 1H-15N HSQC/HMQC' 1 $HicA1H15N isotropic 19464 1 6 '2D 1H-13C HSQC/HMQC' 2 $HicA1H15N13C isotropic 19464 1 7 '3D 1H-13C NOESY' 2 $HicA1H15N13C isotropic 19464 1 8 '3D HNCO' 2 $HicA1H15N13C isotropic 19464 1 9 '3D HCCH-TOCSY' 2 $HicA1H15N13C isotropic 19464 1 10 '2D 1H-1H NOESY' 3 $HicA1H isotropic 19464 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 11 11 SER C C 13 175.257 0.0 . 1 . 221 . . 11 SER C . 19464 1 2 . 1 1 11 11 SER CA C 13 63.322 0.0 . 1 . 277 . . 11 SER CA . 19464 1 3 . 1 1 12 12 LYS H H 1 7.791 0.002 . 1 . 31 . . 12 LYS H . 19464 1 4 . 1 1 12 12 LYS HA H 1 4.015 0.012 . 1 . 168 . . 12 LYS HA . 19464 1 5 . 1 1 12 12 LYS HB2 H 1 1.913 0.011 . 2 . 295 . . 12 LYS HB2 . 19464 1 6 . 1 1 12 12 LYS HB3 H 1 1.957 0.034 . 2 . 296 . . 12 LYS HB3 . 19464 1 7 . 1 1 12 12 LYS C C 13 176.537 0.0 . 1 . 222 . . 12 LYS C . 19464 1 8 . 1 1 12 12 LYS CA C 13 59.543 0.282 . 1 . 119 . . 12 LYS CA . 19464 1 9 . 1 1 12 12 LYS CB C 13 33.514 0.095 . 1 . 443 . . 12 LYS CB . 19464 1 10 . 1 1 12 12 LYS N N 15 123.053 0.036 . 1 . 32 . . 12 LYS N . 19464 1 11 . 1 1 13 13 LEU H H 1 7.403 0.005 . 1 . 78 . . 13 LEU H . 19464 1 12 . 1 1 13 13 LEU HA H 1 4.001 0.005 . 1 . 169 . . 13 LEU HA . 19464 1 13 . 1 1 13 13 LEU HB2 H 1 1.638 0.008 . 2 . 444 . . 13 LEU HB2 . 19464 1 14 . 1 1 13 13 LEU HB3 H 1 1.641 0.006 . 2 . 445 . . 13 LEU HB3 . 19464 1 15 . 1 1 13 13 LEU HG H 1 0.844 0.008 . 1 . 298 . . 13 LEU HG . 19464 1 16 . 1 1 13 13 LEU C C 13 176.314 0.0 . 1 . 223 . . 13 LEU C . 19464 1 17 . 1 1 13 13 LEU CA C 13 58.755 0.099 . 1 . 120 . . 13 LEU CA . 19464 1 18 . 1 1 13 13 LEU CG C 13 25.027 0.137 . 1 . 297 . . 13 LEU CG . 19464 1 19 . 1 1 13 13 LEU N N 15 120.993 0.064 . 1 . 79 . . 13 LEU N . 19464 1 20 . 1 1 14 14 ILE H H 1 8.378 0.006 . 1 . 68 . . 14 ILE H . 19464 1 21 . 1 1 14 14 ILE HA H 1 3.103 0.006 . 1 . 170 . . 14 ILE HA . 19464 1 22 . 1 1 14 14 ILE HG12 H 1 1.613 0.009 . 2 . 300 . . 14 ILE HG12 . 19464 1 23 . 1 1 14 14 ILE HG13 H 1 0.757 0.01 . 2 . 301 . . 14 ILE HG13 . 19464 1 24 . 1 1 14 14 ILE HG21 H 1 0.849 0.009 . 1 . 303 . . 14 ILE HG21 . 19464 1 25 . 1 1 14 14 ILE HG22 H 1 0.849 0.009 . 1 . 303 . . 14 ILE HG22 . 19464 1 26 . 1 1 14 14 ILE HG23 H 1 0.849 0.009 . 1 . 303 . . 14 ILE HG23 . 19464 1 27 . 1 1 14 14 ILE HD11 H 1 0.129 0.006 . 1 . 304 . . 14 ILE HD11 . 19464 1 28 . 1 1 14 14 ILE HD12 H 1 0.129 0.006 . 1 . 304 . . 14 ILE HD12 . 19464 1 29 . 1 1 14 14 ILE HD13 H 1 0.129 0.006 . 1 . 304 . . 14 ILE HD13 . 19464 1 30 . 1 1 14 14 ILE C C 13 175.455 0.0 . 1 . 224 . . 14 ILE C . 19464 1 31 . 1 1 14 14 ILE CA C 13 67.498 0.036 . 1 . 121 . . 14 ILE CA . 19464 1 32 . 1 1 14 14 ILE CG1 C 13 31.411 0.314 . 1 . 299 . . 14 ILE CG1 . 19464 1 33 . 1 1 14 14 ILE CG2 C 13 17.560 0.101 . 1 . 302 . . 14 ILE CG2 . 19464 1 34 . 1 1 14 14 ILE CD1 C 13 12.635 0.131 . 1 . 305 . . 14 ILE CD1 . 19464 1 35 . 1 1 14 14 ILE N N 15 118.709 0.091 . 1 . 69 . . 14 ILE N . 19464 1 36 . 1 1 15 15 ARG H H 1 7.535 0.004 . 1 . 93 . . 15 ARG H . 19464 1 37 . 1 1 15 15 ARG HA H 1 4.187 0.005 . 1 . 171 . . 15 ARG HA . 19464 1 38 . 1 1 15 15 ARG HB2 H 1 1.946 0.007 . 2 . 308 . . 15 ARG HB2 . 19464 1 39 . 1 1 15 15 ARG HB3 H 1 1.946 0.007 . 2 . 307 . . 15 ARG HB3 . 19464 1 40 . 1 1 15 15 ARG HG2 H 1 1.733 0.01 . 2 . 313 . . 15 ARG HG2 . 19464 1 41 . 1 1 15 15 ARG HG3 H 1 1.733 0.01 . 2 . 315 . . 15 ARG HG3 . 19464 1 42 . 1 1 15 15 ARG HD2 H 1 3.261 0.01 . 1 . 311 . . 15 ARG HD2 . 19464 1 43 . 1 1 15 15 ARG HD3 H 1 3.261 0.01 . 1 . 310 . . 15 ARG HD3 . 19464 1 44 . 1 1 15 15 ARG C C 13 176.604 0.0 . 1 . 225 . . 15 ARG C . 19464 1 45 . 1 1 15 15 ARG CA C 13 60.238 0.125 . 1 . 122 . . 15 ARG CA . 19464 1 46 . 1 1 15 15 ARG CB C 13 30.343 0.068 . 1 . 312 . . 15 ARG CB . 19464 1 47 . 1 1 15 15 ARG CG C 13 27.911 0.166 . 1 . 314 . . 15 ARG CG . 19464 1 48 . 1 1 15 15 ARG CD C 13 44.358 0.0 . 1 . 309 . . 15 ARG CD . 19464 1 49 . 1 1 15 15 ARG N N 15 118.783 0.043 . 1 . 94 . . 15 ARG N . 19464 1 50 . 1 1 16 16 MET H H 1 7.574 0.008 . 1 . 95 . . 16 MET H . 19464 1 51 . 1 1 16 16 MET HA H 1 4.065 0.004 . 1 . 172 . . 16 MET HA . 19464 1 52 . 1 1 16 16 MET HB2 H 1 2.126 0.017 . 2 . 317 . . 16 MET HB2 . 19464 1 53 . 1 1 16 16 MET HB3 H 1 2.114 0.02 . 2 . 316 . . 16 MET HB3 . 19464 1 54 . 1 1 16 16 MET HG2 H 1 2.404 0.01 . 2 . 320 . . 16 MET HG2 . 19464 1 55 . 1 1 16 16 MET HG3 H 1 2.404 0.01 . 2 . 319 . . 16 MET HG3 . 19464 1 56 . 1 1 16 16 MET C C 13 177.284 0.0 . 1 . 226 . . 16 MET C . 19464 1 57 . 1 1 16 16 MET CA C 13 60.249 0.144 . 1 . 139 . . 16 MET CA . 19464 1 58 . 1 1 16 16 MET CB C 13 33.626 0.255 . 1 . 318 . . 16 MET CB . 19464 1 59 . 1 1 16 16 MET CG C 13 33.492 0.0 . 1 . 446 . . 16 MET CG . 19464 1 60 . 1 1 16 16 MET N N 15 117.892 0.113 . 1 . 96 . . 16 MET N . 19464 1 61 . 1 1 17 17 LEU H H 1 7.989 0.004 . 1 . 87 . . 17 LEU H . 19464 1 62 . 1 1 17 17 LEU HA H 1 3.948 0.007 . 1 . 173 . . 17 LEU HA . 19464 1 63 . 1 1 17 17 LEU HB2 H 1 1.375 0.012 . 2 . 326 . . 17 LEU HB2 . 19464 1 64 . 1 1 17 17 LEU HB3 H 1 1.569 0.026 . 2 . 325 . . 17 LEU HB3 . 19464 1 65 . 1 1 17 17 LEU HG H 1 0.761 0.006 . 1 . 321 . . 17 LEU HG . 19464 1 66 . 1 1 17 17 LEU HD11 H 1 -0.181 0.007 . 2 . 328 . . 17 LEU HD11 . 19464 1 67 . 1 1 17 17 LEU HD12 H 1 -0.181 0.007 . 2 . 328 . . 17 LEU HD12 . 19464 1 68 . 1 1 17 17 LEU HD13 H 1 -0.181 0.007 . 2 . 328 . . 17 LEU HD13 . 19464 1 69 . 1 1 17 17 LEU HD21 H 1 -0.083 0.006 . 2 . 324 . . 17 LEU HD21 . 19464 1 70 . 1 1 17 17 LEU HD22 H 1 -0.083 0.006 . 2 . 324 . . 17 LEU HD22 . 19464 1 71 . 1 1 17 17 LEU HD23 H 1 -0.083 0.006 . 2 . 324 . . 17 LEU HD23 . 19464 1 72 . 1 1 17 17 LEU C C 13 177.854 0.0 . 1 . 227 . . 17 LEU C . 19464 1 73 . 1 1 17 17 LEU CA C 13 58.829 0.098 . 1 . 138 . . 17 LEU CA . 19464 1 74 . 1 1 17 17 LEU CG C 13 26.571 0.299 . 1 . 322 . . 17 LEU CG . 19464 1 75 . 1 1 17 17 LEU CD1 C 13 27.439 0.178 . 2 . 327 . . 17 LEU CD1 . 19464 1 76 . 1 1 17 17 LEU CD2 C 13 23.750 0.098 . 2 . 323 . . 17 LEU CD2 . 19464 1 77 . 1 1 17 17 LEU N N 15 119.983 0.042 . 1 . 88 . . 17 LEU N . 19464 1 78 . 1 1 18 18 GLU H H 1 9.081 0.003 . 1 . 7 . . 18 GLU H . 19464 1 79 . 1 1 18 18 GLU HA H 1 4.639 0.013 . 1 . 174 . . 18 GLU HA . 19464 1 80 . 1 1 18 18 GLU HB2 H 1 2.333 0.012 . 2 . 448 . . 18 GLU HB2 . 19464 1 81 . 1 1 18 18 GLU HB3 H 1 2.053 0.005 . 2 . 449 . . 18 GLU HB3 . 19464 1 82 . 1 1 18 18 GLU HG2 H 1 2.363 0.003 . 2 . 447 . . 18 GLU HG2 . 19464 1 83 . 1 1 18 18 GLU HG3 H 1 2.362 0.002 . 2 . 450 . . 18 GLU HG3 . 19464 1 84 . 1 1 18 18 GLU C C 13 179.990 0.0 . 1 . 228 . . 18 GLU C . 19464 1 85 . 1 1 18 18 GLU CA C 13 60.389 0.146 . 1 . 137 . . 18 GLU CA . 19464 1 86 . 1 1 18 18 GLU CB C 13 30.316 0.121 . 1 . 162 . . 18 GLU CB . 19464 1 87 . 1 1 18 18 GLU N N 15 121.740 0.056 . 1 . 8 . . 18 GLU N . 19464 1 88 . 1 1 19 19 GLU H H 1 8.608 0.006 . 1 . 59 . . 19 GLU H . 19464 1 89 . 1 1 19 19 GLU HA H 1 4.136 0.008 . 1 . 175 . . 19 GLU HA . 19464 1 90 . 1 1 19 19 GLU HB2 H 1 2.199 0.011 . 2 . 250 . . 19 GLU HB2 . 19464 1 91 . 1 1 19 19 GLU HB3 H 1 2.199 0.011 . 2 . 249 . . 19 GLU HB3 . 19464 1 92 . 1 1 19 19 GLU HG2 H 1 2.372 0.009 . 2 . 251 . . 19 GLU HG2 . 19464 1 93 . 1 1 19 19 GLU HG3 H 1 2.578 0.004 . 2 . 252 . . 19 GLU HG3 . 19464 1 94 . 1 1 19 19 GLU C C 13 175.904 0.0 . 1 . 229 . . 19 GLU C . 19464 1 95 . 1 1 19 19 GLU CA C 13 60.357 0.052 . 1 . 136 . . 19 GLU CA . 19464 1 96 . 1 1 19 19 GLU CB C 13 30.149 0.077 . 1 . 253 . . 19 GLU CB . 19464 1 97 . 1 1 19 19 GLU CG C 13 37.810 0.176 . 1 . 254 . . 19 GLU CG . 19464 1 98 . 1 1 19 19 GLU N N 15 121.800 0.047 . 1 . 60 . . 19 GLU N . 19464 1 99 . 1 1 20 20 ASP H H 1 7.501 0.004 . 1 . 76 . . 20 ASP H . 19464 1 100 . 1 1 20 20 ASP HA H 1 4.932 0.005 . 1 . 176 . . 20 ASP HA . 19464 1 101 . 1 1 20 20 ASP HB2 H 1 2.835 0.008 . 2 . 246 . . 20 ASP HB2 . 19464 1 102 . 1 1 20 20 ASP HB3 H 1 3.191 0.006 . 2 . 247 . . 20 ASP HB3 . 19464 1 103 . 1 1 20 20 ASP C C 13 174.032 0.0 . 1 . 230 . . 20 ASP C . 19464 1 104 . 1 1 20 20 ASP CA C 13 55.430 0.11 . 1 . 115 . . 20 ASP CA . 19464 1 105 . 1 1 20 20 ASP CB C 13 45.304 0.079 . 1 . 248 . . 20 ASP CB . 19464 1 106 . 1 1 20 20 ASP N N 15 116.977 0.043 . 1 . 77 . . 20 ASP N . 19464 1 107 . 1 1 21 21 GLY H H 1 7.915 0.005 . 1 . 91 . . 21 GLY H . 19464 1 108 . 1 1 21 21 GLY HA2 H 1 3.572 0.003 . 2 . 178 . . 21 GLY HA2 . 19464 1 109 . 1 1 21 21 GLY HA3 H 1 4.139 0.003 . 2 . 177 . . 21 GLY HA3 . 19464 1 110 . 1 1 21 21 GLY C C 13 173.158 0.0 . 1 . 231 . . 21 GLY C . 19464 1 111 . 1 1 21 21 GLY CA C 13 45.911 0.062 . 1 . 111 . . 21 GLY CA . 19464 1 112 . 1 1 21 21 GLY N N 15 105.020 0.036 . 1 . 92 . . 21 GLY N . 19464 1 113 . 1 1 22 22 TRP H H 1 8.235 0.005 . 1 . 3 . . 22 TRP H . 19464 1 114 . 1 1 22 22 TRP HA H 1 4.266 0.016 . 1 . 179 . . 22 TRP HA . 19464 1 115 . 1 1 22 22 TRP HB2 H 1 2.743 0.009 . 2 . 330 . . 22 TRP HB2 . 19464 1 116 . 1 1 22 22 TRP HB3 H 1 3.211 0.007 . 2 . 329 . . 22 TRP HB3 . 19464 1 117 . 1 1 22 22 TRP HD1 H 1 7.987 0.008 . 1 . 417 . . 22 TRP HD1 . 19464 1 118 . 1 1 22 22 TRP HE1 H 1 9.812 0.01 . 1 . 421 . . 22 TRP HE1 . 19464 1 119 . 1 1 22 22 TRP C C 13 174.735 0.0 . 1 . 232 . . 22 TRP C . 19464 1 120 . 1 1 22 22 TRP CA C 13 59.932 0.224 . 1 . 112 . . 22 TRP CA . 19464 1 121 . 1 1 22 22 TRP CB C 13 29.946 0.202 . 1 . 331 . . 22 TRP CB . 19464 1 122 . 1 1 22 22 TRP CD1 C 13 129.039 0.098 . 1 . 418 . . 22 TRP CD1 . 19464 1 123 . 1 1 22 22 TRP N N 15 121.298 0.055 . 1 . 4 . . 22 TRP N . 19464 1 124 . 1 1 22 22 TRP NE1 N 15 129.888 0.143 . 1 . 67 . . 22 TRP NE1 . 19464 1 125 . 1 1 23 23 ARG H H 1 9.535 0.005 . 1 . 45 . . 23 ARG H . 19464 1 126 . 1 1 23 23 ARG HA H 1 5.152 0.004 . 1 . 181 . . 23 ARG HA . 19464 1 127 . 1 1 23 23 ARG HB2 H 1 1.797 0.008 . 1 . 333 . . 23 ARG HB2 . 19464 1 128 . 1 1 23 23 ARG HB3 H 1 1.797 0.008 . 1 . 332 . . 23 ARG HB3 . 19464 1 129 . 1 1 23 23 ARG HG2 H 1 1.638 0.002 . 2 . 334 . . 23 ARG HG2 . 19464 1 130 . 1 1 23 23 ARG HG3 H 1 1.638 0.002 . 2 . 335 . . 23 ARG HG3 . 19464 1 131 . 1 1 23 23 ARG HD2 H 1 3.262 0.003 . 1 . 337 . . 23 ARG HD2 . 19464 1 132 . 1 1 23 23 ARG HD3 H 1 3.262 0.003 . 1 . 336 . . 23 ARG HD3 . 19464 1 133 . 1 1 23 23 ARG C C 13 174.215 0.0 . 1 . 233 . . 23 ARG C . 19464 1 134 . 1 1 23 23 ARG CA C 13 54.447 0.2 . 1 . 113 . . 23 ARG CA . 19464 1 135 . 1 1 23 23 ARG CB C 13 34.191 0.296 . 1 . 353 . . 23 ARG CB . 19464 1 136 . 1 1 23 23 ARG N N 15 120.511 0.058 . 1 . 46 . . 23 ARG N . 19464 1 137 . 1 1 24 24 LEU H H 1 8.989 0.006 . 1 . 17 . . 24 LEU H . 19464 1 138 . 1 1 24 24 LEU HA H 1 3.640 0.004 . 1 . 180 . . 24 LEU HA . 19464 1 139 . 1 1 24 24 LEU HB2 H 1 1.293 0.003 . 2 . 354 . . 24 LEU HB2 . 19464 1 140 . 1 1 24 24 LEU HB3 H 1 1.693 0.011 . 2 . 355 . . 24 LEU HB3 . 19464 1 141 . 1 1 24 24 LEU HG H 1 1.046 0.007 . 1 . 358 . . 24 LEU HG . 19464 1 142 . 1 1 24 24 LEU HD11 H 1 0.370 0.008 . 2 . 357 . . 24 LEU HD11 . 19464 1 143 . 1 1 24 24 LEU HD12 H 1 0.370 0.008 . 2 . 357 . . 24 LEU HD12 . 19464 1 144 . 1 1 24 24 LEU HD13 H 1 0.370 0.008 . 2 . 357 . . 24 LEU HD13 . 19464 1 145 . 1 1 24 24 LEU HD21 H 1 0.666 0.007 . 2 . 471 . . 24 LEU HD21 . 19464 1 146 . 1 1 24 24 LEU HD22 H 1 0.666 0.007 . 2 . 471 . . 24 LEU HD22 . 19464 1 147 . 1 1 24 24 LEU HD23 H 1 0.666 0.007 . 2 . 471 . . 24 LEU HD23 . 19464 1 148 . 1 1 24 24 LEU C C 13 176.027 0.0 . 1 . 234 . . 24 LEU C . 19464 1 149 . 1 1 24 24 LEU CA C 13 56.691 0.188 . 1 . 114 . . 24 LEU CA . 19464 1 150 . 1 1 24 24 LEU CD1 C 13 25.024 0.103 . 2 . 356 . . 24 LEU CD1 . 19464 1 151 . 1 1 24 24 LEU CD2 C 13 26.578 0.045 . 2 . 472 . . 24 LEU CD2 . 19464 1 152 . 1 1 24 24 LEU N N 15 126.102 0.039 . 1 . 18 . . 24 LEU N . 19464 1 153 . 1 1 25 25 VAL H H 1 9.300 0.009 . 1 . 51 . . 25 VAL H . 19464 1 154 . 1 1 25 25 VAL HA H 1 4.577 0.007 . 1 . 182 . . 25 VAL HA . 19464 1 155 . 1 1 25 25 VAL HB H 1 2.189 0.004 . 1 . 363 . . 25 VAL HB . 19464 1 156 . 1 1 25 25 VAL HG11 H 1 0.817 0.007 . 2 . 361 . . 25 VAL HG11 . 19464 1 157 . 1 1 25 25 VAL HG12 H 1 0.817 0.007 . 2 . 361 . . 25 VAL HG12 . 19464 1 158 . 1 1 25 25 VAL HG13 H 1 0.817 0.007 . 2 . 361 . . 25 VAL HG13 . 19464 1 159 . 1 1 25 25 VAL HG21 H 1 0.965 0.006 . 2 . 359 . . 25 VAL HG21 . 19464 1 160 . 1 1 25 25 VAL HG22 H 1 0.965 0.006 . 2 . 359 . . 25 VAL HG22 . 19464 1 161 . 1 1 25 25 VAL HG23 H 1 0.965 0.006 . 2 . 359 . . 25 VAL HG23 . 19464 1 162 . 1 1 25 25 VAL C C 13 174.369 0.0 . 1 . 235 . . 25 VAL C . 19464 1 163 . 1 1 25 25 VAL CA C 13 62.301 0.145 . 1 . 140 . . 25 VAL CA . 19464 1 164 . 1 1 25 25 VAL CG1 C 13 20.229 0.136 . 2 . 362 . . 25 VAL CG1 . 19464 1 165 . 1 1 25 25 VAL CG2 C 13 22.715 0.111 . 2 . 360 . . 25 VAL CG2 . 19464 1 166 . 1 1 25 25 VAL N N 15 121.188 0.055 . 1 . 52 . . 25 VAL N . 19464 1 167 . 1 1 26 26 ARG H H 1 7.375 0.005 . 1 . 85 . . 26 ARG H . 19464 1 168 . 1 1 26 26 ARG HA H 1 4.461 0.008 . 1 . 183 . . 26 ARG HA . 19464 1 169 . 1 1 26 26 ARG HB2 H 1 1.546 0.007 . 2 . 365 . . 26 ARG HB2 . 19464 1 170 . 1 1 26 26 ARG HB3 H 1 1.838 0.005 . 2 . 364 . . 26 ARG HB3 . 19464 1 171 . 1 1 26 26 ARG HG2 H 1 1.536 0.011 . 2 . 371 . . 26 ARG HG2 . 19464 1 172 . 1 1 26 26 ARG HG3 H 1 1.295 0.008 . 2 . 366 . . 26 ARG HG3 . 19464 1 173 . 1 1 26 26 ARG HD2 H 1 2.938 0.008 . 2 . 367 . . 26 ARG HD2 . 19464 1 174 . 1 1 26 26 ARG HD3 H 1 2.936 0.007 . 2 . 368 . . 26 ARG HD3 . 19464 1 175 . 1 1 26 26 ARG C C 13 171.610 0.0 . 1 . 236 . . 26 ARG C . 19464 1 176 . 1 1 26 26 ARG CA C 13 57.479 0.296 . 1 . 141 . . 26 ARG CA . 19464 1 177 . 1 1 26 26 ARG CB C 13 34.207 0.222 . 1 . 369 . . 26 ARG CB . 19464 1 178 . 1 1 26 26 ARG CG C 13 27.951 0.063 . 1 . 370 . . 26 ARG CG . 19464 1 179 . 1 1 26 26 ARG N N 15 119.402 0.031 . 1 . 86 . . 26 ARG N . 19464 1 180 . 1 1 27 27 VAL H H 1 8.511 0.006 . 1 . 1 . . 27 VAL H . 19464 1 181 . 1 1 27 27 VAL HA H 1 4.581 0.011 . 1 . 184 . . 27 VAL HA . 19464 1 182 . 1 1 27 27 VAL HB H 1 1.757 0.004 . 1 . 348 . . 27 VAL HB . 19464 1 183 . 1 1 27 27 VAL HG11 H 1 0.438 0.008 . 2 . 350 . . 27 VAL HG11 . 19464 1 184 . 1 1 27 27 VAL HG12 H 1 0.438 0.008 . 2 . 350 . . 27 VAL HG12 . 19464 1 185 . 1 1 27 27 VAL HG13 H 1 0.438 0.008 . 2 . 350 . . 27 VAL HG13 . 19464 1 186 . 1 1 27 27 VAL HG21 H 1 0.658 0.009 . 2 . 349 . . 27 VAL HG21 . 19464 1 187 . 1 1 27 27 VAL HG22 H 1 0.658 0.009 . 2 . 349 . . 27 VAL HG22 . 19464 1 188 . 1 1 27 27 VAL HG23 H 1 0.658 0.009 . 2 . 349 . . 27 VAL HG23 . 19464 1 189 . 1 1 27 27 VAL C C 13 174.731 0.0 . 1 . 237 . . 27 VAL C . 19464 1 190 . 1 1 27 27 VAL CA C 13 62.427 0.063 . 1 . 142 . . 27 VAL CA . 19464 1 191 . 1 1 27 27 VAL CG1 C 13 22.037 0.26 . 2 . 351 . . 27 VAL CG1 . 19464 1 192 . 1 1 27 27 VAL CG2 C 13 22.355 0.191 . 2 . 352 . . 27 VAL CG2 . 19464 1 193 . 1 1 27 27 VAL N N 15 124.487 0.114 . 1 . 2 . . 27 VAL N . 19464 1 194 . 1 1 28 28 THR H H 1 8.982 0.004 . 1 . 63 . . 28 THR H . 19464 1 195 . 1 1 28 28 THR HA H 1 4.773 0.002 . 1 . 185 . . 28 THR HA . 19464 1 196 . 1 1 28 28 THR HB H 1 4.531 0.002 . 1 . 338 . . 28 THR HB . 19464 1 197 . 1 1 28 28 THR HG21 H 1 1.159 0.009 . 1 . 339 . . 28 THR HG21 . 19464 1 198 . 1 1 28 28 THR HG22 H 1 1.159 0.009 . 1 . 339 . . 28 THR HG22 . 19464 1 199 . 1 1 28 28 THR HG23 H 1 1.159 0.009 . 1 . 339 . . 28 THR HG23 . 19464 1 200 . 1 1 28 28 THR CA C 13 60.274 0.018 . 1 . 165 . . 28 THR CA . 19464 1 201 . 1 1 28 28 THR CB C 13 71.546 0.117 . 1 . 340 . . 28 THR CB . 19464 1 202 . 1 1 28 28 THR CG2 C 13 22.532 0.044 . 1 . 341 . . 28 THR CG2 . 19464 1 203 . 1 1 28 28 THR N N 15 119.100 0.087 . 1 . 64 . . 28 THR N . 19464 1 204 . 1 1 30 30 SER C C 13 173.514 0.0 . 1 . 238 . . 30 SER C . 19464 1 205 . 1 1 30 30 SER CA C 13 58.900 0.0 . 1 . 442 . . 30 SER CA . 19464 1 206 . 1 1 31 31 ALA H H 1 8.026 0.005 . 1 . 105 . . 31 ALA H . 19464 1 207 . 1 1 31 31 ALA HA H 1 4.781 0.003 . 1 . 186 . . 31 ALA HA . 19464 1 208 . 1 1 31 31 ALA HB1 H 1 1.130 0.003 . 1 . 342 . . 31 ALA HB1 . 19464 1 209 . 1 1 31 31 ALA HB2 H 1 1.130 0.003 . 1 . 342 . . 31 ALA HB2 . 19464 1 210 . 1 1 31 31 ALA HB3 H 1 1.130 0.003 . 1 . 342 . . 31 ALA HB3 . 19464 1 211 . 1 1 31 31 ALA C C 13 173.338 0.0 . 1 . 239 . . 31 ALA C . 19464 1 212 . 1 1 31 31 ALA CA C 13 53.729 0.001 . 1 . 164 . . 31 ALA CA . 19464 1 213 . 1 1 31 31 ALA CB C 13 22.569 0.109 . 1 . 343 . . 31 ALA CB . 19464 1 214 . 1 1 31 31 ALA N N 15 125.435 0.036 . 1 . 106 . . 31 ALA N . 19464 1 215 . 1 1 32 32 HIS H H 1 8.675 0.002 . 1 . 49 . . 32 HIS H . 19464 1 216 . 1 1 32 32 HIS HA H 1 4.818 0.004 . 1 . 187 . . 32 HIS HA . 19464 1 217 . 1 1 32 32 HIS HB2 H 1 2.813 0.013 . 2 . 345 . . 32 HIS HB2 . 19464 1 218 . 1 1 32 32 HIS HB3 H 1 3.110 0.014 . 2 . 344 . . 32 HIS HB3 . 19464 1 219 . 1 1 32 32 HIS C C 13 172.449 0.0 . 1 . 240 . . 32 HIS C . 19464 1 220 . 1 1 32 32 HIS CA C 13 56.513 0.043 . 1 . 163 . . 32 HIS CA . 19464 1 221 . 1 1 32 32 HIS N N 15 122.315 0.086 . 1 . 50 . . 32 HIS N . 19464 1 222 . 1 1 33 33 HIS H H 1 8.473 0.005 . 1 . 11 . . 33 HIS H . 19464 1 223 . 1 1 33 33 HIS HA H 1 5.602 0.004 . 1 . 188 . . 33 HIS HA . 19464 1 224 . 1 1 33 33 HIS HB2 H 1 2.861 0.008 . 2 . 347 . . 33 HIS HB2 . 19464 1 225 . 1 1 33 33 HIS HB3 H 1 2.979 0.007 . 2 . 346 . . 33 HIS HB3 . 19464 1 226 . 1 1 33 33 HIS C C 13 173.740 0.0 . 1 . 241 . . 33 HIS C . 19464 1 227 . 1 1 33 33 HIS CA C 13 55.852 0.004 . 1 . 161 . . 33 HIS CA . 19464 1 228 . 1 1 33 33 HIS N N 15 121.219 0.033 . 1 . 12 . . 33 HIS N . 19464 1 229 . 1 1 34 34 PHE H H 1 10.027 0.005 . 1 . 15 . . 34 PHE H . 19464 1 230 . 1 1 34 34 PHE HA H 1 5.637 0.007 . 1 . 189 . . 34 PHE HA . 19464 1 231 . 1 1 34 34 PHE HB2 H 1 3.427 0.004 . 2 . 373 . . 34 PHE HB2 . 19464 1 232 . 1 1 34 34 PHE HB3 H 1 3.047 0.005 . 2 . 372 . . 34 PHE HB3 . 19464 1 233 . 1 1 34 34 PHE HD1 H 1 7.049 0.012 . 3 . 414 . . 34 PHE HD1 . 19464 1 234 . 1 1 34 34 PHE HD2 H 1 7.049 0.012 . 3 . 414 . . 34 PHE HD2 . 19464 1 235 . 1 1 34 34 PHE HE1 H 1 7.254 0.017 . 3 . 415 . . 34 PHE HE1 . 19464 1 236 . 1 1 34 34 PHE HE2 H 1 7.254 0.017 . 3 . 415 . . 34 PHE HE2 . 19464 1 237 . 1 1 34 34 PHE C C 13 173.458 0.0 . 1 . 242 . . 34 PHE C . 19464 1 238 . 1 1 34 34 PHE CA C 13 58.394 0.143 . 1 . 150 . . 34 PHE CA . 19464 1 239 . 1 1 34 34 PHE CB C 13 45.335 0.079 . 1 . 374 . . 34 PHE CB . 19464 1 240 . 1 1 34 34 PHE CD1 C 13 132.511 0.096 . 3 . 413 . . 34 PHE CD1 . 19464 1 241 . 1 1 34 34 PHE CD2 C 13 132.511 0.096 . 3 . 413 . . 34 PHE CD2 . 19464 1 242 . 1 1 34 34 PHE CE1 C 13 128.160 0.0 . 3 . 416 . . 34 PHE CE1 . 19464 1 243 . 1 1 34 34 PHE CE2 C 13 128.160 0.0 . 3 . 416 . . 34 PHE CE2 . 19464 1 244 . 1 1 34 34 PHE N N 15 121.775 0.046 . 1 . 16 . . 34 PHE N . 19464 1 245 . 1 1 35 35 LYS H H 1 9.182 0.004 . 1 . 57 . . 35 LYS H . 19464 1 246 . 1 1 35 35 LYS HA H 1 5.373 0.004 . 1 . 190 . . 35 LYS HA . 19464 1 247 . 1 1 35 35 LYS HB2 H 1 1.971 0.006 . 2 . 256 . . 35 LYS HB2 . 19464 1 248 . 1 1 35 35 LYS HB3 H 1 1.711 0.008 . 2 . 258 . . 35 LYS HB3 . 19464 1 249 . 1 1 35 35 LYS HG2 H 1 1.591 0.003 . 2 . 375 . . 35 LYS HG2 . 19464 1 250 . 1 1 35 35 LYS HG3 H 1 1.591 0.003 . 2 . 376 . . 35 LYS HG3 . 19464 1 251 . 1 1 35 35 LYS C C 13 173.067 0.0 . 1 . 243 . . 35 LYS C . 19464 1 252 . 1 1 35 35 LYS CA C 13 56.341 0.017 . 1 . 151 . . 35 LYS CA . 19464 1 253 . 1 1 35 35 LYS CB C 13 38.648 0.227 . 1 . 257 . . 35 LYS CB . 19464 1 254 . 1 1 35 35 LYS N N 15 119.435 0.031 . 1 . 58 . . 35 LYS N . 19464 1 255 . 1 1 36 36 HIS H H 1 9.635 0.007 . 1 . 97 . . 36 HIS H . 19464 1 256 . 1 1 36 36 HIS HA H 1 4.538 0.006 . 1 . 191 . . 36 HIS HA . 19464 1 257 . 1 1 36 36 HIS HB2 H 1 -0.038 0.007 . 2 . 549 . . 36 HIS HB2 . 19464 1 258 . 1 1 36 36 HIS HB3 H 1 2.443 0.005 . 2 . 451 . . 36 HIS HB3 . 19464 1 259 . 1 1 36 36 HIS HD2 H 1 7.537 0.007 . 1 . 553 . . 36 HIS HD2 . 19464 1 260 . 1 1 36 36 HIS HE1 H 1 7.717 0.003 . 1 . 497 . . 36 HIS HE1 . 19464 1 261 . 1 1 36 36 HIS CA C 13 55.586 0.027 . 1 . 152 . . 36 HIS CA . 19464 1 262 . 1 1 36 36 HIS CD2 C 13 121.886 0.0 . 1 . 552 . . 36 HIS CD2 . 19464 1 263 . 1 1 36 36 HIS CE1 C 13 138.956 0.073 . 1 . 496 . . 36 HIS CE1 . 19464 1 264 . 1 1 36 36 HIS N N 15 128.959 0.056 . 1 . 98 . . 36 HIS N . 19464 1 265 . 1 1 37 37 PRO HA H 1 4.287 0.009 . 1 . 453 . . 37 PRO HA . 19464 1 266 . 1 1 37 37 PRO HB2 H 1 1.803 0.009 . 2 . 454 . . 37 PRO HB2 . 19464 1 267 . 1 1 37 37 PRO HB3 H 1 2.210 0.008 . 2 . 456 . . 37 PRO HB3 . 19464 1 268 . 1 1 37 37 PRO HG2 H 1 1.605 0.017 . 2 . 458 . . 37 PRO HG2 . 19464 1 269 . 1 1 37 37 PRO HG3 H 1 1.794 0.006 . 2 . 457 . . 37 PRO HG3 . 19464 1 270 . 1 1 37 37 PRO HD2 H 1 3.137 0.009 . 1 . 460 . . 37 PRO HD2 . 19464 1 271 . 1 1 37 37 PRO HD3 H 1 3.137 0.009 . 1 . 461 . . 37 PRO HD3 . 19464 1 272 . 1 1 37 37 PRO C C 13 175.455 0.0 . 1 . 498 . . 37 PRO C . 19464 1 273 . 1 1 37 37 PRO CA C 13 65.027 0.14 . 1 . 455 . . 37 PRO CA . 19464 1 274 . 1 1 37 37 PRO CB C 13 33.405 0.356 . 1 . 459 . . 37 PRO CB . 19464 1 275 . 1 1 37 37 PRO CG C 13 27.949 0.142 . 1 . 462 . . 37 PRO CG . 19464 1 276 . 1 1 38 38 LYS H H 1 10.404 0.004 . 1 . 21 . . 38 LYS H . 19464 1 277 . 1 1 38 38 LYS HA H 1 4.582 0.011 . 1 . 211 . . 38 LYS HA . 19464 1 278 . 1 1 38 38 LYS HB2 H 1 1.950 0.007 . 2 . 271 . . 38 LYS HB2 . 19464 1 279 . 1 1 38 38 LYS HB3 H 1 1.748 0.008 . 2 . 272 . . 38 LYS HB3 . 19464 1 280 . 1 1 38 38 LYS HG2 H 1 1.436 0.016 . 2 . 470 . . 38 LYS HG2 . 19464 1 281 . 1 1 38 38 LYS HG3 H 1 1.405 0.0 . 2 . 530 . . 38 LYS HG3 . 19464 1 282 . 1 1 38 38 LYS HD2 H 1 1.614 0.001 . 1 . 517 . . 38 LYS HD2 . 19464 1 283 . 1 1 38 38 LYS HD3 H 1 1.614 0.001 . 1 . 518 . . 38 LYS HD3 . 19464 1 284 . 1 1 38 38 LYS C C 13 175.008 0.0 . 1 . 556 . . 38 LYS C . 19464 1 285 . 1 1 38 38 LYS CA C 13 57.384 0.091 . 1 . 167 . . 38 LYS CA . 19464 1 286 . 1 1 38 38 LYS CB C 13 37.596 0.191 . 1 . 273 . . 38 LYS CB . 19464 1 287 . 1 1 38 38 LYS N N 15 120.013 0.051 . 1 . 22 . . 38 LYS N . 19464 1 288 . 1 1 39 39 LYS H H 1 8.694 0.003 . 1 . 103 . . 39 LYS H . 19464 1 289 . 1 1 39 39 LYS HA H 1 4.394 0.007 . 1 . 212 . . 39 LYS HA . 19464 1 290 . 1 1 39 39 LYS HB2 H 1 0.848 0.008 . 2 . 274 . . 39 LYS HB2 . 19464 1 291 . 1 1 39 39 LYS HB3 H 1 1.836 0.007 . 2 . 291 . . 39 LYS HB3 . 19464 1 292 . 1 1 39 39 LYS HG2 H 1 1.197 0.009 . 2 . 275 . . 39 LYS HG2 . 19464 1 293 . 1 1 39 39 LYS HG3 H 1 0.612 0.006 . 2 . 528 . . 39 LYS HG3 . 19464 1 294 . 1 1 39 39 LYS CA C 13 55.962 0.056 . 1 . 166 . . 39 LYS CA . 19464 1 295 . 1 1 39 39 LYS CB C 13 33.961 0.216 . 1 . 268 . . 39 LYS CB . 19464 1 296 . 1 1 39 39 LYS CG C 13 27.364 0.094 . 1 . 529 . . 39 LYS CG . 19464 1 297 . 1 1 39 39 LYS N N 15 123.785 0.098 . 1 . 104 . . 39 LYS N . 19464 1 298 . 1 1 40 40 PRO HA H 1 4.674 0.0 . 1 . 492 . . 40 PRO HA . 19464 1 299 . 1 1 40 40 PRO HB2 H 1 2.096 0.0 . 2 . 550 . . 40 PRO HB2 . 19464 1 300 . 1 1 40 40 PRO HB3 H 1 2.297 0.001 . 2 . 551 . . 40 PRO HB3 . 19464 1 301 . 1 1 40 40 PRO C C 13 175.809 0.0 . 1 . 424 . . 40 PRO C . 19464 1 302 . 1 1 40 40 PRO CA C 13 63.641 0.003 . 1 . 441 . . 40 PRO CA . 19464 1 303 . 1 1 41 41 GLY H H 1 8.384 0.003 . 1 . 80 . . 41 GLY H . 19464 1 304 . 1 1 41 41 GLY HA2 H 1 3.837 0.013 . 2 . 205 . . 41 GLY HA2 . 19464 1 305 . 1 1 41 41 GLY HA3 H 1 4.534 0.006 . 2 . 204 . . 41 GLY HA3 . 19464 1 306 . 1 1 41 41 GLY C C 13 171.778 0.0 . 1 . 425 . . 41 GLY C . 19464 1 307 . 1 1 41 41 GLY CA C 13 45.503 0.102 . 1 . 110 . . 41 GLY CA . 19464 1 308 . 1 1 41 41 GLY N N 15 105.684 0.041 . 1 . 81 . . 41 GLY N . 19464 1 309 . 1 1 42 42 LEU H H 1 8.118 0.004 . 1 . 29 . . 42 LEU H . 19464 1 310 . 1 1 42 42 LEU HA H 1 5.366 0.003 . 1 . 207 . . 42 LEU HA . 19464 1 311 . 1 1 42 42 LEU HB2 H 1 1.745 0.003 . 2 . 281 . . 42 LEU HB2 . 19464 1 312 . 1 1 42 42 LEU HB3 H 1 1.557 0.013 . 2 . 255 . . 42 LEU HB3 . 19464 1 313 . 1 1 42 42 LEU HG H 1 0.932 0.009 . 1 . 377 . . 42 LEU HG . 19464 1 314 . 1 1 42 42 LEU HD21 H 1 0.871 0.033 . 1 . 489 . . 42 LEU HD21 . 19464 1 315 . 1 1 42 42 LEU HD22 H 1 0.871 0.033 . 1 . 489 . . 42 LEU HD22 . 19464 1 316 . 1 1 42 42 LEU HD23 H 1 0.871 0.033 . 1 . 489 . . 42 LEU HD23 . 19464 1 317 . 1 1 42 42 LEU C C 13 175.478 0.0 . 1 . 426 . . 42 LEU C . 19464 1 318 . 1 1 42 42 LEU CA C 13 55.009 0.285 . 1 . 153 . . 42 LEU CA . 19464 1 319 . 1 1 42 42 LEU CB C 13 45.634 0.232 . 1 . 452 . . 42 LEU CB . 19464 1 320 . 1 1 42 42 LEU CG C 13 25.874 0.276 . 1 . 378 . . 42 LEU CG . 19464 1 321 . 1 1 42 42 LEU CD2 C 13 26.399 0.0 . 1 . 488 . . 42 LEU CD2 . 19464 1 322 . 1 1 42 42 LEU N N 15 120.568 0.05 . 1 . 30 . . 42 LEU N . 19464 1 323 . 1 1 43 43 VAL H H 1 8.890 0.006 . 1 . 55 . . 43 VAL H . 19464 1 324 . 1 1 43 43 VAL HA H 1 4.239 0.013 . 1 . 208 . . 43 VAL HA . 19464 1 325 . 1 1 43 43 VAL HB H 1 1.303 0.008 . 1 . 379 . . 43 VAL HB . 19464 1 326 . 1 1 43 43 VAL HG11 H 1 -0.130 0.01 . 2 . 381 . . 43 VAL HG11 . 19464 1 327 . 1 1 43 43 VAL HG12 H 1 -0.130 0.01 . 2 . 381 . . 43 VAL HG12 . 19464 1 328 . 1 1 43 43 VAL HG13 H 1 -0.130 0.01 . 2 . 381 . . 43 VAL HG13 . 19464 1 329 . 1 1 43 43 VAL HG21 H 1 0.432 0.006 . 2 . 380 . . 43 VAL HG21 . 19464 1 330 . 1 1 43 43 VAL HG22 H 1 0.432 0.006 . 2 . 380 . . 43 VAL HG22 . 19464 1 331 . 1 1 43 43 VAL HG23 H 1 0.432 0.006 . 2 . 380 . . 43 VAL HG23 . 19464 1 332 . 1 1 43 43 VAL C C 13 173.645 0.0 . 1 . 427 . . 43 VAL C . 19464 1 333 . 1 1 43 43 VAL CA C 13 62.441 0.125 . 1 . 154 . . 43 VAL CA . 19464 1 334 . 1 1 43 43 VAL CG1 C 13 22.531 0.057 . 2 . 382 . . 43 VAL CG1 . 19464 1 335 . 1 1 43 43 VAL CG2 C 13 23.135 0.129 . 2 . 383 . . 43 VAL CG2 . 19464 1 336 . 1 1 43 43 VAL N N 15 127.489 0.092 . 1 . 56 . . 43 VAL N . 19464 1 337 . 1 1 44 44 THR H H 1 8.576 0.005 . 1 . 89 . . 44 THR H . 19464 1 338 . 1 1 44 44 THR HA H 1 5.085 0.008 . 1 . 209 . . 44 THR HA . 19464 1 339 . 1 1 44 44 THR HB H 1 3.743 0.003 . 1 . 384 . . 44 THR HB . 19464 1 340 . 1 1 44 44 THR HG21 H 1 0.830 0.009 . 1 . 385 . . 44 THR HG21 . 19464 1 341 . 1 1 44 44 THR HG22 H 1 0.830 0.009 . 1 . 385 . . 44 THR HG22 . 19464 1 342 . 1 1 44 44 THR HG23 H 1 0.830 0.009 . 1 . 385 . . 44 THR HG23 . 19464 1 343 . 1 1 44 44 THR C C 13 172.481 0.0 . 1 . 428 . . 44 THR C . 19464 1 344 . 1 1 44 44 THR CA C 13 62.740 0.081 . 1 . 143 . . 44 THR CA . 19464 1 345 . 1 1 44 44 THR CB C 13 71.777 0.087 . 1 . 386 . . 44 THR CB . 19464 1 346 . 1 1 44 44 THR CG2 C 13 23.177 0.0 . 1 . 387 . . 44 THR CG2 . 19464 1 347 . 1 1 44 44 THR N N 15 124.773 0.052 . 1 . 90 . . 44 THR N . 19464 1 348 . 1 1 45 45 VAL H H 1 9.304 0.005 . 1 . 61 . . 45 VAL H . 19464 1 349 . 1 1 45 45 VAL HA H 1 4.565 0.013 . 1 . 210 . . 45 VAL HA . 19464 1 350 . 1 1 45 45 VAL HB H 1 2.044 0.008 . 1 . 388 . . 45 VAL HB . 19464 1 351 . 1 1 45 45 VAL HG11 H 1 0.649 0.004 . 2 . 390 . . 45 VAL HG11 . 19464 1 352 . 1 1 45 45 VAL HG12 H 1 0.649 0.004 . 2 . 390 . . 45 VAL HG12 . 19464 1 353 . 1 1 45 45 VAL HG13 H 1 0.649 0.004 . 2 . 390 . . 45 VAL HG13 . 19464 1 354 . 1 1 45 45 VAL HG21 H 1 0.947 0.008 . 2 . 389 . . 45 VAL HG21 . 19464 1 355 . 1 1 45 45 VAL HG22 H 1 0.947 0.008 . 2 . 389 . . 45 VAL HG22 . 19464 1 356 . 1 1 45 45 VAL HG23 H 1 0.947 0.008 . 2 . 389 . . 45 VAL HG23 . 19464 1 357 . 1 1 45 45 VAL CA C 13 59.255 0.029 . 1 . 440 . . 45 VAL CA . 19464 1 358 . 1 1 45 45 VAL CG1 C 13 22.866 0.125 . 2 . 391 . . 45 VAL CG1 . 19464 1 359 . 1 1 45 45 VAL CG2 C 13 21.605 0.052 . 2 . 392 . . 45 VAL CG2 . 19464 1 360 . 1 1 45 45 VAL N N 15 126.014 0.035 . 1 . 62 . . 45 VAL N . 19464 1 361 . 1 1 46 46 PRO HA H 1 3.877 0.005 . 1 . 464 . . 46 PRO HA . 19464 1 362 . 1 1 46 46 PRO HB2 H 1 1.735 0.016 . 2 . 465 . . 46 PRO HB2 . 19464 1 363 . 1 1 46 46 PRO HB3 H 1 1.349 0.013 . 2 . 466 . . 46 PRO HB3 . 19464 1 364 . 1 1 46 46 PRO HG2 H 1 1.364 0.0 . 1 . 467 . . 46 PRO HG2 . 19464 1 365 . 1 1 46 46 PRO HG3 H 1 1.364 0.0 . 1 . 468 . . 46 PRO HG3 . 19464 1 366 . 1 1 46 46 PRO HD2 H 1 4.326 0.0 . 1 . 520 . . 46 PRO HD2 . 19464 1 367 . 1 1 46 46 PRO HD3 H 1 4.326 0.0 . 1 . 519 . . 46 PRO HD3 . 19464 1 368 . 1 1 46 46 PRO C C 13 173.839 0.0 . 1 . 557 . . 46 PRO C . 19464 1 369 . 1 1 46 46 PRO CA C 13 63.258 0.199 . 1 . 463 . . 46 PRO CA . 19464 1 370 . 1 1 46 46 PRO CB C 13 34.025 0.056 . 1 . 469 . . 46 PRO CB . 19464 1 371 . 1 1 47 47 HIS H H 1 8.118 0.005 . 1 . 123 . . 47 HIS H . 19464 1 372 . 1 1 47 47 HIS HA H 1 4.992 0.007 . 1 . 206 . . 47 HIS HA . 19464 1 373 . 1 1 47 47 HIS HB2 H 1 2.783 0.007 . 2 . 420 . . 47 HIS HB2 . 19464 1 374 . 1 1 47 47 HIS HB3 H 1 2.067 0.003 . 2 . 419 . . 47 HIS HB3 . 19464 1 375 . 1 1 47 47 HIS N N 15 120.618 0.046 . 1 . 124 . . 47 HIS N . 19464 1 376 . 1 1 48 48 PRO HA H 1 4.290 0.007 . 1 . 532 . . 48 PRO HA . 19464 1 377 . 1 1 48 48 PRO HB2 H 1 1.990 0.005 . 2 . 536 . . 48 PRO HB2 . 19464 1 378 . 1 1 48 48 PRO HB3 H 1 2.090 0.003 . 2 . 535 . . 48 PRO HB3 . 19464 1 379 . 1 1 48 48 PRO HG2 H 1 2.272 0.006 . 1 . 539 . . 48 PRO HG2 . 19464 1 380 . 1 1 48 48 PRO HG3 H 1 2.272 0.006 . 1 . 538 . . 48 PRO HG3 . 19464 1 381 . 1 1 48 48 PRO C C 13 174.795 0.0 . 1 . 533 . . 48 PRO C . 19464 1 382 . 1 1 48 48 PRO CB C 13 30.798 0.322 . 1 . 537 . . 48 PRO CB . 19464 1 383 . 1 1 49 49 LYS H H 1 8.043 0.005 . 1 . 70 . . 49 LYS H . 19464 1 384 . 1 1 49 49 LYS HA H 1 4.383 0.007 . 1 . 216 . . 49 LYS HA . 19464 1 385 . 1 1 49 49 LYS C C 13 174.665 0.0 . 1 . 534 . . 49 LYS C . 19464 1 386 . 1 1 49 49 LYS CA C 13 55.953 0.142 . 1 . 261 . . 49 LYS CA . 19464 1 387 . 1 1 49 49 LYS N N 15 120.747 0.09 . 1 . 71 . . 49 LYS N . 19464 1 388 . 1 1 50 50 LYS H H 1 8.319 0.002 . 1 . 72 . . 50 LYS H . 19464 1 389 . 1 1 50 50 LYS HA H 1 4.503 0.007 . 1 . 217 . . 50 LYS HA . 19464 1 390 . 1 1 50 50 LYS HB2 H 1 2.029 0.008 . 2 . 548 . . 50 LYS HB2 . 19464 1 391 . 1 1 50 50 LYS HB3 H 1 2.030 0.008 . 2 . 263 . . 50 LYS HB3 . 19464 1 392 . 1 1 50 50 LYS C C 13 173.879 0.0 . 1 . 554 . . 50 LYS C . 19464 1 393 . 1 1 50 50 LYS CA C 13 56.394 0.033 . 1 . 262 . . 50 LYS CA . 19464 1 394 . 1 1 50 50 LYS CB C 13 35.126 0.105 . 1 . 264 . . 50 LYS CB . 19464 1 395 . 1 1 50 50 LYS N N 15 119.348 0.071 . 1 . 73 . . 50 LYS N . 19464 1 396 . 1 1 51 51 ASP H H 1 8.263 0.005 . 1 . 19 . . 51 ASP H . 19464 1 397 . 1 1 51 51 ASP HA H 1 4.558 0.015 . 1 . 213 . . 51 ASP HA . 19464 1 398 . 1 1 51 51 ASP HB2 H 1 2.637 0.007 . 2 . 269 . . 51 ASP HB2 . 19464 1 399 . 1 1 51 51 ASP HB3 H 1 2.472 0.01 . 2 . 270 . . 51 ASP HB3 . 19464 1 400 . 1 1 51 51 ASP C C 13 174.042 0.0 . 1 . 555 . . 51 ASP C . 19464 1 401 . 1 1 51 51 ASP CA C 13 53.627 0.038 . 1 . 259 . . 51 ASP CA . 19464 1 402 . 1 1 51 51 ASP CB C 13 41.380 0.277 . 1 . 290 . . 51 ASP CB . 19464 1 403 . 1 1 51 51 ASP N N 15 117.643 0.082 . 1 . 20 . . 51 ASP N . 19464 1 404 . 1 1 52 52 LEU H H 1 8.517 0.003 . 1 . 65 . . 52 LEU H . 19464 1 405 . 1 1 52 52 LEU HA H 1 4.493 0.013 . 1 . 215 . . 52 LEU HA . 19464 1 406 . 1 1 52 52 LEU HB2 H 1 1.684 0.017 . 2 . 476 . . 52 LEU HB2 . 19464 1 407 . 1 1 52 52 LEU HB3 H 1 1.730 0.02 . 2 . 475 . . 52 LEU HB3 . 19464 1 408 . 1 1 52 52 LEU HG H 1 1.066 0.0 . 1 . 477 . . 52 LEU HG . 19464 1 409 . 1 1 52 52 LEU HD11 H 1 0.733 0.003 . 2 . 479 . . 52 LEU HD11 . 19464 1 410 . 1 1 52 52 LEU HD12 H 1 0.733 0.003 . 2 . 479 . . 52 LEU HD12 . 19464 1 411 . 1 1 52 52 LEU HD13 H 1 0.733 0.003 . 2 . 479 . . 52 LEU HD13 . 19464 1 412 . 1 1 52 52 LEU HD21 H 1 0.921 0.008 . 2 . 473 . . 52 LEU HD21 . 19464 1 413 . 1 1 52 52 LEU HD22 H 1 0.921 0.008 . 2 . 473 . . 52 LEU HD22 . 19464 1 414 . 1 1 52 52 LEU HD23 H 1 0.921 0.008 . 2 . 473 . . 52 LEU HD23 . 19464 1 415 . 1 1 52 52 LEU CA C 13 54.126 0.13 . 1 . 260 . . 52 LEU CA . 19464 1 416 . 1 1 52 52 LEU CD1 C 13 27.568 0.102 . 2 . 478 . . 52 LEU CD1 . 19464 1 417 . 1 1 52 52 LEU CD2 C 13 25.281 0.052 . 2 . 474 . . 52 LEU CD2 . 19464 1 418 . 1 1 52 52 LEU N N 15 122.319 0.065 . 1 . 66 . . 52 LEU N . 19464 1 419 . 1 1 53 53 PRO HA H 1 4.612 0.014 . 1 . 516 . . 53 PRO HA . 19464 1 420 . 1 1 53 53 PRO HB2 H 1 2.459 0.004 . 2 . 540 . . 53 PRO HB2 . 19464 1 421 . 1 1 53 53 PRO HB3 H 1 2.079 0.006 . 2 . 542 . . 53 PRO HB3 . 19464 1 422 . 1 1 53 53 PRO HG2 H 1 2.150 0.003 . 2 . 543 . . 53 PRO HG2 . 19464 1 423 . 1 1 53 53 PRO HG3 H 1 2.150 0.003 . 2 . 544 . . 53 PRO HG3 . 19464 1 424 . 1 1 53 53 PRO HD2 H 1 4.100 0.0 . 2 . 546 . . 53 PRO HD2 . 19464 1 425 . 1 1 53 53 PRO HD3 H 1 3.508 0.0 . 2 . 547 . . 53 PRO HD3 . 19464 1 426 . 1 1 53 53 PRO C C 13 176.849 0.0 . 1 . 429 . . 53 PRO C . 19464 1 427 . 1 1 53 53 PRO CA C 13 63.057 0.04 . 1 . 135 . . 53 PRO CA . 19464 1 428 . 1 1 53 53 PRO CB C 13 33.338 0.211 . 1 . 541 . . 53 PRO CB . 19464 1 429 . 1 1 53 53 PRO CG C 13 28.842 0.201 . 1 . 545 . . 53 PRO CG . 19464 1 430 . 1 1 54 54 ILE H H 1 8.792 0.005 . 1 . 27 . . 54 ILE H . 19464 1 431 . 1 1 54 54 ILE HA H 1 3.916 0.014 . 1 . 482 . . 54 ILE HA . 19464 1 432 . 1 1 54 54 ILE HB H 1 1.880 0.006 . 1 . 483 . . 54 ILE HB . 19464 1 433 . 1 1 54 54 ILE HG12 H 1 1.414 0.037 . 2 . 484 . . 54 ILE HG12 . 19464 1 434 . 1 1 54 54 ILE HG13 H 1 1.342 0.027 . 2 . 485 . . 54 ILE HG13 . 19464 1 435 . 1 1 54 54 ILE HG21 H 1 0.965 0.003 . 1 . 480 . . 54 ILE HG21 . 19464 1 436 . 1 1 54 54 ILE HG22 H 1 0.965 0.003 . 1 . 480 . . 54 ILE HG22 . 19464 1 437 . 1 1 54 54 ILE HG23 H 1 0.965 0.003 . 1 . 480 . . 54 ILE HG23 . 19464 1 438 . 1 1 54 54 ILE HD11 H 1 0.902 0.01 . 1 . 487 . . 54 ILE HD11 . 19464 1 439 . 1 1 54 54 ILE HD12 H 1 0.902 0.01 . 1 . 487 . . 54 ILE HD12 . 19464 1 440 . 1 1 54 54 ILE HD13 H 1 0.902 0.01 . 1 . 487 . . 54 ILE HD13 . 19464 1 441 . 1 1 54 54 ILE C C 13 175.618 0.0 . 1 . 430 . . 54 ILE C . 19464 1 442 . 1 1 54 54 ILE CA C 13 64.228 0.166 . 1 . 134 . . 54 ILE CA . 19464 1 443 . 1 1 54 54 ILE CG1 C 13 29.674 0.193 . 1 . 508 . . 54 ILE CG1 . 19464 1 444 . 1 1 54 54 ILE CG2 C 13 18.597 0.228 . 1 . 481 . . 54 ILE CG2 . 19464 1 445 . 1 1 54 54 ILE CD1 C 13 14.166 0.203 . 1 . 486 . . 54 ILE CD1 . 19464 1 446 . 1 1 54 54 ILE N N 15 123.783 0.094 . 1 . 28 . . 54 ILE N . 19464 1 447 . 1 1 55 55 GLY H H 1 8.908 0.004 . 1 . 82 . . 55 GLY H . 19464 1 448 . 1 1 55 55 GLY HA2 H 1 3.829 0.013 . 2 . 493 . . 55 GLY HA2 . 19464 1 449 . 1 1 55 55 GLY HA3 H 1 3.810 0.001 . 2 . 527 . . 55 GLY HA3 . 19464 1 450 . 1 1 55 55 GLY C C 13 175.628 0.0 . 1 . 423 . . 55 GLY C . 19464 1 451 . 1 1 55 55 GLY CA C 13 47.902 0.009 . 1 . 133 . . 55 GLY CA . 19464 1 452 . 1 1 55 55 GLY N N 15 107.548 0.029 . 1 . 83 . . 55 GLY N . 19464 1 453 . 1 1 56 56 THR H H 1 7.332 0.01 . 1 . 41 . . 56 THR H . 19464 1 454 . 1 1 56 56 THR HA H 1 4.138 0.004 . 1 . 192 . . 56 THR HA . 19464 1 455 . 1 1 56 56 THR HB H 1 4.265 0.007 . 1 . 393 . . 56 THR HB . 19464 1 456 . 1 1 56 56 THR HG21 H 1 1.295 0.008 . 1 . 394 . . 56 THR HG21 . 19464 1 457 . 1 1 56 56 THR HG22 H 1 1.295 0.008 . 1 . 394 . . 56 THR HG22 . 19464 1 458 . 1 1 56 56 THR HG23 H 1 1.295 0.008 . 1 . 394 . . 56 THR HG23 . 19464 1 459 . 1 1 56 56 THR C C 13 174.084 0.0 . 1 . 431 . . 56 THR C . 19464 1 460 . 1 1 56 56 THR CA C 13 67.079 0.082 . 1 . 132 . . 56 THR CA . 19464 1 461 . 1 1 56 56 THR CB C 13 69.491 0.071 . 1 . 395 . . 56 THR CB . 19464 1 462 . 1 1 56 56 THR CG2 C 13 22.918 0.032 . 1 . 396 . . 56 THR CG2 . 19464 1 463 . 1 1 56 56 THR N N 15 119.294 0.056 . 1 . 42 . . 56 THR N . 19464 1 464 . 1 1 57 57 VAL H H 1 7.855 0.002 . 1 . 37 . . 57 VAL H . 19464 1 465 . 1 1 57 57 VAL HA H 1 3.303 0.005 . 1 . 193 . . 57 VAL HA . 19464 1 466 . 1 1 57 57 VAL HB H 1 2.244 0.008 . 1 . 397 . . 57 VAL HB . 19464 1 467 . 1 1 57 57 VAL HG11 H 1 0.927 0.008 . 2 . 490 . . 57 VAL HG11 . 19464 1 468 . 1 1 57 57 VAL HG12 H 1 0.927 0.008 . 2 . 490 . . 57 VAL HG12 . 19464 1 469 . 1 1 57 57 VAL HG13 H 1 0.927 0.008 . 2 . 490 . . 57 VAL HG13 . 19464 1 470 . 1 1 57 57 VAL HG21 H 1 0.906 0.012 . 2 . 398 . . 57 VAL HG21 . 19464 1 471 . 1 1 57 57 VAL HG22 H 1 0.906 0.012 . 2 . 398 . . 57 VAL HG22 . 19464 1 472 . 1 1 57 57 VAL HG23 H 1 0.906 0.012 . 2 . 398 . . 57 VAL HG23 . 19464 1 473 . 1 1 57 57 VAL C C 13 175.945 0.0 . 1 . 432 . . 57 VAL C . 19464 1 474 . 1 1 57 57 VAL CA C 13 68.745 0.027 . 1 . 131 . . 57 VAL CA . 19464 1 475 . 1 1 57 57 VAL CG1 C 13 24.563 0.136 . 2 . 491 . . 57 VAL CG1 . 19464 1 476 . 1 1 57 57 VAL CG2 C 13 22.379 0.293 . 2 . 399 . . 57 VAL CG2 . 19464 1 477 . 1 1 57 57 VAL N N 15 122.379 0.051 . 1 . 38 . . 57 VAL N . 19464 1 478 . 1 1 58 58 LYS H H 1 8.649 0.005 . 1 . 53 . . 58 LYS H . 19464 1 479 . 1 1 58 58 LYS HA H 1 4.116 0.008 . 1 . 194 . . 58 LYS HA . 19464 1 480 . 1 1 58 58 LYS HB2 H 1 1.851 0.006 . 2 . 495 . . 58 LYS HB2 . 19464 1 481 . 1 1 58 58 LYS HB3 H 1 1.848 0.003 . 2 . 494 . . 58 LYS HB3 . 19464 1 482 . 1 1 58 58 LYS HG2 H 1 1.621 0.01 . 1 . 499 . . 58 LYS HG2 . 19464 1 483 . 1 1 58 58 LYS HG3 H 1 1.621 0.01 . 1 . 500 . . 58 LYS HG3 . 19464 1 484 . 1 1 58 58 LYS HD2 H 1 1.473 0.01 . 2 . 501 . . 58 LYS HD2 . 19464 1 485 . 1 1 58 58 LYS HD3 H 1 1.473 0.01 . 2 . 502 . . 58 LYS HD3 . 19464 1 486 . 1 1 58 58 LYS C C 13 177.492 0.0 . 1 . 422 . . 58 LYS C . 19464 1 487 . 1 1 58 58 LYS CA C 13 60.237 0.13 . 1 . 130 . . 58 LYS CA . 19464 1 488 . 1 1 58 58 LYS N N 15 116.460 0.051 . 1 . 54 . . 58 LYS N . 19464 1 489 . 1 1 59 59 SER H H 1 7.736 0.003 . 1 . 99 . . 59 SER H . 19464 1 490 . 1 1 59 59 SER HA H 1 4.253 0.004 . 1 . 195 . . 59 SER HA . 19464 1 491 . 1 1 59 59 SER HB2 H 1 4.088 0.003 . 2 . 400 . . 59 SER HB2 . 19464 1 492 . 1 1 59 59 SER HB3 H 1 4.088 0.003 . 2 . 402 . . 59 SER HB3 . 19464 1 493 . 1 1 59 59 SER C C 13 175.866 0.0 . 1 . 433 . . 59 SER C . 19464 1 494 . 1 1 59 59 SER CA C 13 62.631 0.04 . 1 . 125 . . 59 SER CA . 19464 1 495 . 1 1 59 59 SER CB C 13 63.776 0.175 . 1 . 401 . . 59 SER CB . 19464 1 496 . 1 1 59 59 SER N N 15 115.149 0.06 . 1 . 100 . . 59 SER N . 19464 1 497 . 1 1 60 60 ILE H H 1 8.282 0.003 . 1 . 43 . . 60 ILE H . 19464 1 498 . 1 1 60 60 ILE HA H 1 3.626 0.004 . 1 . 196 . . 60 ILE HA . 19464 1 499 . 1 1 60 60 ILE HB H 1 1.862 0.002 . 1 . 283 . . 60 ILE HB . 19464 1 500 . 1 1 60 60 ILE HG12 H 1 1.109 0.005 . 2 . 284 . . 60 ILE HG12 . 19464 1 501 . 1 1 60 60 ILE HG13 H 1 1.961 0.013 . 2 . 285 . . 60 ILE HG13 . 19464 1 502 . 1 1 60 60 ILE HG21 H 1 0.600 0.008 . 1 . 286 . . 60 ILE HG21 . 19464 1 503 . 1 1 60 60 ILE HG22 H 1 0.600 0.008 . 1 . 286 . . 60 ILE HG22 . 19464 1 504 . 1 1 60 60 ILE HG23 H 1 0.600 0.008 . 1 . 286 . . 60 ILE HG23 . 19464 1 505 . 1 1 60 60 ILE HD11 H 1 0.877 0.015 . 1 . 282 . . 60 ILE HD11 . 19464 1 506 . 1 1 60 60 ILE HD12 H 1 0.877 0.015 . 1 . 282 . . 60 ILE HD12 . 19464 1 507 . 1 1 60 60 ILE HD13 H 1 0.877 0.015 . 1 . 282 . . 60 ILE HD13 . 19464 1 508 . 1 1 60 60 ILE C C 13 176.011 0.0 . 1 . 434 . . 60 ILE C . 19464 1 509 . 1 1 60 60 ILE CA C 13 66.561 0.077 . 1 . 126 . . 60 ILE CA . 19464 1 510 . 1 1 60 60 ILE CG1 C 13 30.572 0.217 . 1 . 288 . . 60 ILE CG1 . 19464 1 511 . 1 1 60 60 ILE CG2 C 13 18.531 0.056 . 1 . 287 . . 60 ILE CG2 . 19464 1 512 . 1 1 60 60 ILE CD1 C 13 16.853 0.155 . 1 . 289 . . 60 ILE CD1 . 19464 1 513 . 1 1 60 60 ILE N N 15 124.761 0.073 . 1 . 44 . . 60 ILE N . 19464 1 514 . 1 1 61 61 GLN H H 1 8.580 0.005 . 1 . 23 . . 61 GLN H . 19464 1 515 . 1 1 61 61 GLN HA H 1 3.391 0.016 . 1 . 197 . . 61 GLN HA . 19464 1 516 . 1 1 61 61 GLN HB2 H 1 2.043 0.014 . 2 . 403 . . 61 GLN HB2 . 19464 1 517 . 1 1 61 61 GLN HB3 H 1 1.796 0.013 . 2 . 404 . . 61 GLN HB3 . 19464 1 518 . 1 1 61 61 GLN HG2 H 1 1.892 0.003 . 1 . 522 . . 61 GLN HG2 . 19464 1 519 . 1 1 61 61 GLN HG3 H 1 1.892 0.003 . 1 . 521 . . 61 GLN HG3 . 19464 1 520 . 1 1 61 61 GLN HE21 H 1 6.438 0.005 . 1 . 5 . . 61 GLN HE21 . 19464 1 521 . 1 1 61 61 GLN HE22 H 1 6.639 0.005 . 1 . 107 . . 61 GLN HE22 . 19464 1 522 . 1 1 61 61 GLN C C 13 176.188 0.0 . 1 . 435 . . 61 GLN C . 19464 1 523 . 1 1 61 61 GLN CA C 13 61.255 0.136 . 1 . 127 . . 61 GLN CA . 19464 1 524 . 1 1 61 61 GLN CB C 13 35.093 0.03 . 1 . 405 . . 61 GLN CB . 19464 1 525 . 1 1 61 61 GLN N N 15 118.268 0.056 . 1 . 24 . . 61 GLN N . 19464 1 526 . 1 1 61 61 GLN NE2 N 15 108.526 0.013 . 1 . 6 . . 61 GLN NE2 . 19464 1 527 . 1 1 62 62 LYS H H 1 8.083 0.003 . 1 . 9 . . 62 LYS H . 19464 1 528 . 1 1 62 62 LYS HA H 1 4.158 0.016 . 1 . 198 . . 62 LYS HA . 19464 1 529 . 1 1 62 62 LYS HB2 H 1 1.958 0.005 . 2 . 523 . . 62 LYS HB2 . 19464 1 530 . 1 1 62 62 LYS HB3 H 1 1.962 0.008 . 2 . 524 . . 62 LYS HB3 . 19464 1 531 . 1 1 62 62 LYS HG2 H 1 1.514 0.0 . 1 . 525 . . 62 LYS HG2 . 19464 1 532 . 1 1 62 62 LYS HG3 H 1 1.514 0.0 . 1 . 526 . . 62 LYS HG3 . 19464 1 533 . 1 1 62 62 LYS C C 13 178.692 0.0 . 1 . 436 . . 62 LYS C . 19464 1 534 . 1 1 62 62 LYS CA C 13 60.119 0.088 . 1 . 128 . . 62 LYS CA . 19464 1 535 . 1 1 62 62 LYS N N 15 117.636 0.04 . 1 . 10 . . 62 LYS N . 19464 1 536 . 1 1 63 63 SER H H 1 8.337 0.01 . 1 . 74 . . 63 SER H . 19464 1 537 . 1 1 63 63 SER HA H 1 4.222 0.007 . 1 . 199 . . 63 SER HA . 19464 1 538 . 1 1 63 63 SER HB2 H 1 3.992 0.013 . 2 . 406 . . 63 SER HB2 . 19464 1 539 . 1 1 63 63 SER HB3 H 1 3.955 0.006 . 2 . 407 . . 63 SER HB3 . 19464 1 540 . 1 1 63 63 SER C C 13 173.393 0.0 . 1 . 437 . . 63 SER C . 19464 1 541 . 1 1 63 63 SER CA C 13 62.977 0.175 . 1 . 129 . . 63 SER CA . 19464 1 542 . 1 1 63 63 SER CB C 13 63.802 0.103 . 1 . 408 . . 63 SER CB . 19464 1 543 . 1 1 63 63 SER N N 15 118.062 0.094 . 1 . 75 . . 63 SER N . 19464 1 544 . 1 1 64 64 ALA H H 1 7.822 0.005 . 1 . 25 . . 64 ALA H . 19464 1 545 . 1 1 64 64 ALA HA H 1 4.313 0.007 . 1 . 200 . . 64 ALA HA . 19464 1 546 . 1 1 64 64 ALA HB1 H 1 0.848 0.008 . 1 . 409 . . 64 ALA HB1 . 19464 1 547 . 1 1 64 64 ALA HB2 H 1 0.848 0.008 . 1 . 409 . . 64 ALA HB2 . 19464 1 548 . 1 1 64 64 ALA HB3 H 1 0.848 0.008 . 1 . 409 . . 64 ALA HB3 . 19464 1 549 . 1 1 64 64 ALA C C 13 174.991 0.0 . 1 . 438 . . 64 ALA C . 19464 1 550 . 1 1 64 64 ALA CA C 13 52.239 0.056 . 1 . 118 . . 64 ALA CA . 19464 1 551 . 1 1 64 64 ALA CB C 13 21.064 0.199 . 1 . 410 . . 64 ALA CB . 19464 1 552 . 1 1 64 64 ALA N N 15 121.842 0.087 . 1 . 26 . . 64 ALA N . 19464 1 553 . 1 1 65 65 GLY H H 1 7.852 0.004 . 1 . 101 . . 65 GLY H . 19464 1 554 . 1 1 65 65 GLY HA2 H 1 3.870 0.004 . 2 . 201 . . 65 GLY HA2 . 19464 1 555 . 1 1 65 65 GLY HA3 H 1 4.003 0.007 . 2 . 202 . . 65 GLY HA3 . 19464 1 556 . 1 1 65 65 GLY C C 13 173.132 0.0 . 1 . 439 . . 65 GLY C . 19464 1 557 . 1 1 65 65 GLY CA C 13 47.919 0.075 . 1 . 116 . . 65 GLY CA . 19464 1 558 . 1 1 65 65 GLY N N 15 107.459 0.047 . 1 . 102 . . 65 GLY N . 19464 1 559 . 1 1 66 66 LEU H H 1 7.888 0.006 . 1 . 33 . . 66 LEU H . 19464 1 560 . 1 1 66 66 LEU HA H 1 4.269 0.002 . 1 . 203 . . 66 LEU HA . 19464 1 561 . 1 1 66 66 LEU HB2 H 1 1.589 0.0 . 1 . 503 . . 66 LEU HB2 . 19464 1 562 . 1 1 66 66 LEU HB3 H 1 1.589 0.0 . 1 . 504 . . 66 LEU HB3 . 19464 1 563 . 1 1 66 66 LEU HG H 1 1.367 0.006 . 1 . 505 . . 66 LEU HG . 19464 1 564 . 1 1 66 66 LEU HD11 H 1 0.857 0.0 . 2 . 506 . . 66 LEU HD11 . 19464 1 565 . 1 1 66 66 LEU HD12 H 1 0.857 0.0 . 2 . 506 . . 66 LEU HD12 . 19464 1 566 . 1 1 66 66 LEU HD13 H 1 0.857 0.0 . 2 . 506 . . 66 LEU HD13 . 19464 1 567 . 1 1 66 66 LEU HD21 H 1 0.756 0.0 . 2 . 507 . . 66 LEU HD21 . 19464 1 568 . 1 1 66 66 LEU HD22 H 1 0.756 0.0 . 2 . 507 . . 66 LEU HD22 . 19464 1 569 . 1 1 66 66 LEU HD23 H 1 0.756 0.0 . 2 . 507 . . 66 LEU HD23 . 19464 1 570 . 1 1 66 66 LEU CA C 13 56.087 0.239 . 1 . 117 . . 66 LEU CA . 19464 1 571 . 1 1 66 66 LEU N N 15 125.436 0.034 . 1 . 34 . . 66 LEU N . 19464 1 stop_ save_