data_15404 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15404 _Entry.Title ; Backbone and sidechain 1H, 13C, and 15N Chemical Shift Assignments for H. capsulatum CBP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-07-23 _Entry.Accession_date 2007-07-23 _Entry.Last_release_date 2007-07-23 _Entry.Original_release_date 2007-07-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 Moriah Beck . R. . . 15404 2 Gregory DeKoster . T. . . 15404 3 David Cistola . P. . . 15404 4 William Goldman . E. . . 15404 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR . 15404 'calcium binding protein' . 15404 homodimer . 15404 'virulence factor' . 15404 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15404 coupling_constants 1 15404 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 276 15404 '15N chemical shifts' 80 15404 '1H chemical shifts' 455 15404 'coupling constants' 66 15404 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 . . 2008-07-03 2007-07-23 update BMRB 'complete entry citation' 15404 1 . . 2007-08-13 2007-07-23 original author 'original release' 15404 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15404 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18361504 _Citation.Full_citation . _Citation.Title ; Structural features responsible for the biological stability of Histoplasma's virulence factor CBP ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 15 _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 4427 _Citation.Page_last 4438 _Citation.Year 2008 _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 Moriah Beck . R. . . 15404 1 2 Gregory DeKoster . T. . . 15404 1 3 David Hambly . M. . . 15404 1 4 Micheal Gross . L. . . 15404 1 5 David Cistola . P. . . 15404 1 6 William Goldman . E. . . 15404 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 15404 1 'calcium binding protein' 15404 1 'virulence factor' 15404 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15404 _Assembly.ID 1 _Assembly.Name 'CBP homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _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 . _Assembly.Molecular_mass 15710 _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 'CBP, monomer 1' 1 $CBP A . yes native no no 1 . . 15404 1 2 'CBP, monomer 2' 1 $CBP B . yes native no no 2 . . 15404 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 28 28 SG . 1 . 1 CYS 76 76 SG . . . . . . . . . . . . 15404 1 2 disulfide single . 1 . 1 CYS 33 33 SG . 1 . 1 CYS 73 73 SG . . . . . . . . . . . . 15404 1 3 disulfide single . 1 . 1 CYS 44 44 SG . 1 . 1 CYS 61 61 SG . . . . . . . . . . . . 15404 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CBP _Entity.Sf_category entity _Entity.Sf_framecode CBP _Entity.Entry_ID 15404 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CBP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DQPSVGDAFDKYNEAVRVFT QLSSAANCDWAACLSSLSAS SAACIAAVGELGLDVPLDLA CAATATSSATEACKGCLW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'G186AR strain mature peptide' _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 78 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'mature, secreted protein' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7855 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no SWS O42720 . CBP1_AJECA . . . . . . . . . . . . . . 15404 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'calcium binding protein' 15404 1 'virulence factor' 15404 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 . 15404 1 2 . GLN . 15404 1 3 . PRO . 15404 1 4 . SER . 15404 1 5 . VAL . 15404 1 6 . GLY . 15404 1 7 . ASP . 15404 1 8 . ALA . 15404 1 9 . PHE . 15404 1 10 . ASP . 15404 1 11 . LYS . 15404 1 12 . TYR . 15404 1 13 . ASN . 15404 1 14 . GLU . 15404 1 15 . ALA . 15404 1 16 . VAL . 15404 1 17 . ARG . 15404 1 18 . VAL . 15404 1 19 . PHE . 15404 1 20 . THR . 15404 1 21 . GLN . 15404 1 22 . LEU . 15404 1 23 . SER . 15404 1 24 . SER . 15404 1 25 . ALA . 15404 1 26 . ALA . 15404 1 27 . ASN . 15404 1 28 . CYS . 15404 1 29 . ASP . 15404 1 30 . TRP . 15404 1 31 . ALA . 15404 1 32 . ALA . 15404 1 33 . CYS . 15404 1 34 . LEU . 15404 1 35 . SER . 15404 1 36 . SER . 15404 1 37 . LEU . 15404 1 38 . SER . 15404 1 39 . ALA . 15404 1 40 . SER . 15404 1 41 . SER . 15404 1 42 . ALA . 15404 1 43 . ALA . 15404 1 44 . CYS . 15404 1 45 . ILE . 15404 1 46 . ALA . 15404 1 47 . ALA . 15404 1 48 . VAL . 15404 1 49 . GLY . 15404 1 50 . GLU . 15404 1 51 . LEU . 15404 1 52 . GLY . 15404 1 53 . LEU . 15404 1 54 . ASP . 15404 1 55 . VAL . 15404 1 56 . PRO . 15404 1 57 . LEU . 15404 1 58 . ASP . 15404 1 59 . LEU . 15404 1 60 . ALA . 15404 1 61 . CYS . 15404 1 62 . ALA . 15404 1 63 . ALA . 15404 1 64 . THR . 15404 1 65 . ALA . 15404 1 66 . THR . 15404 1 67 . SER . 15404 1 68 . SER . 15404 1 69 . ALA . 15404 1 70 . THR . 15404 1 71 . GLU . 15404 1 72 . ALA . 15404 1 73 . CYS . 15404 1 74 . LYS . 15404 1 75 . GLY . 15404 1 76 . CYS . 15404 1 77 . LEU . 15404 1 78 . TRP . 15404 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 15404 1 . GLN 2 2 15404 1 . PRO 3 3 15404 1 . SER 4 4 15404 1 . VAL 5 5 15404 1 . GLY 6 6 15404 1 . ASP 7 7 15404 1 . ALA 8 8 15404 1 . PHE 9 9 15404 1 . ASP 10 10 15404 1 . LYS 11 11 15404 1 . TYR 12 12 15404 1 . ASN 13 13 15404 1 . GLU 14 14 15404 1 . ALA 15 15 15404 1 . VAL 16 16 15404 1 . ARG 17 17 15404 1 . VAL 18 18 15404 1 . PHE 19 19 15404 1 . THR 20 20 15404 1 . GLN 21 21 15404 1 . LEU 22 22 15404 1 . SER 23 23 15404 1 . SER 24 24 15404 1 . ALA 25 25 15404 1 . ALA 26 26 15404 1 . ASN 27 27 15404 1 . CYS 28 28 15404 1 . ASP 29 29 15404 1 . TRP 30 30 15404 1 . ALA 31 31 15404 1 . ALA 32 32 15404 1 . CYS 33 33 15404 1 . LEU 34 34 15404 1 . SER 35 35 15404 1 . SER 36 36 15404 1 . LEU 37 37 15404 1 . SER 38 38 15404 1 . ALA 39 39 15404 1 . SER 40 40 15404 1 . SER 41 41 15404 1 . ALA 42 42 15404 1 . ALA 43 43 15404 1 . CYS 44 44 15404 1 . ILE 45 45 15404 1 . ALA 46 46 15404 1 . ALA 47 47 15404 1 . VAL 48 48 15404 1 . GLY 49 49 15404 1 . GLU 50 50 15404 1 . LEU 51 51 15404 1 . GLY 52 52 15404 1 . LEU 53 53 15404 1 . ASP 54 54 15404 1 . VAL 55 55 15404 1 . PRO 56 56 15404 1 . LEU 57 57 15404 1 . ASP 58 58 15404 1 . LEU 59 59 15404 1 . ALA 60 60 15404 1 . CYS 61 61 15404 1 . ALA 62 62 15404 1 . ALA 63 63 15404 1 . THR 64 64 15404 1 . ALA 65 65 15404 1 . THR 66 66 15404 1 . SER 67 67 15404 1 . SER 68 68 15404 1 . ALA 69 69 15404 1 . THR 70 70 15404 1 . GLU 71 71 15404 1 . ALA 72 72 15404 1 . CYS 73 73 15404 1 . LYS 74 74 15404 1 . GLY 75 75 15404 1 . CYS 76 76 15404 1 . LEU 77 77 15404 1 . TRP 78 78 15404 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 15404 _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 $CBP . 5037 organism . 'Histoplasma capsulatum' 'Ajellomyces capsulata' . . Eukaryota Fungi Histoplasma capsulatum G186AR . . . . . . . . . . CBP1 . 15404 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 15404 _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 $CBP . 'purified from the natural source' 'Histoplasma capsulatum' . . . Histoplasma capsulatum G186ARura5 . . . . . pTS404 . . 'Strains harbor plasmid-born copy of CBP1 driven by native promoter in addition to genomic copy of CBP1 for increased expression' 15404 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CBP-13C_15N _Sample.Sf_category sample _Sample.Sf_framecode CBP-13C_15N _Sample.Entry_ID 15404 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CBP '[U-99% 13C; U-99% 15N]' . . 1 $CBP . . 2 . . mM 1 . . . 15404 1 2 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 15404 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15404 1 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 15404 1 5 HEPES '[U-98% 2H]' . . . . . . 10 . . mM . . . . 15404 1 6 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 15404 1 stop_ save_ save_CBP-15N _Sample.Sf_category sample _Sample.Sf_framecode CBP-15N _Sample.Entry_ID 15404 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CBP '[U-99% 15N]' . . 1 $CBP . . 1 . . mM 0.2 . . . 15404 2 2 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 15404 2 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15404 2 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 15404 2 5 HEPES '[U-98% 2H]' . . . . . . 10 . . mM . . . . 15404 2 6 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 15404 2 stop_ save_ save_CBP-13C_15N-cys _Sample.Sf_category sample _Sample.Sf_framecode CBP-13C_15N-cys _Sample.Entry_ID 15404 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CBP '[U-99% 13C; U-99% 15N]' . . 1 $CBP . . 2 . . mM 1 . . . 15404 3 2 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 15404 3 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15404 3 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 15404 3 5 HEPES '[U-98% 2H]' . . . . . . 10 . . mM . . . . 15404 3 6 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 15404 3 stop_ save_ ####################### # Sample conditions # ####################### save_CBP-normal _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode CBP-normal _Sample_condition_list.Entry_ID 15404 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 15404 1 pH 6.5 0.3 pH 15404 1 pressure 1 . atm 15404 1 temperature 298 1 K 15404 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 15404 _Software.ID 1 _Software.Type . _Software.Name FELIX _Software.Version 2001 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 15404 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15404 1 'peak picking' 15404 1 processing 15404 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15404 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15404 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 15404 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15404 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 15404 1 2 spectrometer_2 Varian INOVA . 700 . . . 15404 1 3 spectrometer_3 Varian INOVA . 500 . . . 15404 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 15404 _Experiment_list.ID 1 _Experiment_list.Details 'Experiments used to assign backbone and sidechains, including disulfide bonds (CH-NOESY)' 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 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $CBP-15N isotropic . . 1 $CBP-normal . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15404 1 2 '3D HNCACB' no . . . . . . . . . . 1 $CBP-13C_15N isotropic . . 1 $CBP-normal . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15404 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $CBP-13C_15N-cys isotropic . . 1 $CBP-normal . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15404 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . 3 $CBP-13C_15N-cys isotropic . . 1 $CBP-normal . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15404 1 5 '3D HNCO' no . . . . . . . . . . 1 $CBP-13C_15N isotropic . . 1 $CBP-normal . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15404 1 6 '3D CBCA(CO)CAHA' no . . . . . . . . . . 1 $CBP-13C_15N isotropic . . 1 $CBP-normal . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15404 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $CBP-13C_15N isotropic . . 1 $CBP-normal . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15404 1 8 '3D HCC(TOCSY)NNH' no . . . . . . . . . . 1 $CBP-13C_15N isotropic . . 1 $CBP-normal . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15404 1 9 '3D CC(TOCSY)NNH' no . . . . . . . . . . 1 $CBP-13C_15N isotropic . . 1 $CBP-normal . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 15404 1 10 '3D aromatic HC(C)H-TOCSY' no . . . . . . . . . . 1 $CBP-13C_15N isotropic . . 1 $CBP-normal . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15404 1 11 '2D aromatic 13C-HSQC' no . . . . . . . . . . 1 $CBP-13C_15N isotropic . . 1 $CBP-normal . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15404 1 12 '2D hbCBcgcdHD' no . . . . . . . . . . 1 $CBP-13C_15N isotropic . . 1 $CBP-normal . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15404 1 13 '2D hbCBcgcdHDHE' no . . . . . . . . . . 1 $CBP-13C_15N isotropic . . 1 $CBP-normal . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15404 1 14 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $CBP-13C_15N-cys isotropic . . 1 $CBP-normal . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15404 1 15 '3D HNHA' no . . . . . . . . . . 3 $CBP-13C_15N-cys isotropic . . 1 $CBP-normal . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15404 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_DSS _Chem_shift_reference.Entry_ID 15404 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . 15404 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 15404 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . 15404 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15404 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $CBP-normal _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_DSS _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 '2D 1H-15N HSQC' . . . 15404 1 2 '3D HNCACB' . . . 15404 1 3 '3D CBCA(CO)NH' . . . 15404 1 4 '3D HBHA(CO)NH' . . . 15404 1 5 '3D HNCO' . . . 15404 1 6 '3D CBCA(CO)CAHA' . . . 15404 1 7 '3D HCCH-TOCSY' . . . 15404 1 8 '3D HCC(TOCSY)NNH' . . . 15404 1 9 '3D CC(TOCSY)NNH' . . . 15404 1 10 '3D aromatic HC(C)H-TOCSY' . . . 15404 1 11 '2D aromatic 13C-HSQC' . . . 15404 1 12 '2D hbCBcgcdHD' . . . 15404 1 13 '2D hbCBcgcdHDHE' . . . 15404 1 14 '3D 1H-13C NOESY' . . . 15404 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $Felix . . 15404 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP HA H 1 4.240 0.02 . 1 . . . . . 1 ASP HA . 15404 1 2 . 1 1 1 1 ASP HB2 H 1 2.660 0.02 . 2 . . . . . 1 ASP HB2 . 15404 1 3 . 1 1 1 1 ASP HB3 H 1 2.790 0.02 . 2 . . . . . 1 ASP HB3 . 15404 1 4 . 1 1 1 1 ASP CA C 13 53.260 0.4 . 1 . . . . . 1 ASP CA . 15404 1 5 . 1 1 1 1 ASP CB C 13 39.590 0.4 . 1 . . . . . 1 ASP CB . 15404 1 6 . 1 1 2 2 GLN HB3 H 1 2.160 0.02 . 2 . . . . . 2 GLN HB3 . 15404 1 7 . 1 1 2 2 GLN HG2 H 1 2.530 0.02 . 2 . . . . . 2 GLN HG2 . 15404 1 8 . 1 1 2 2 GLN HG3 H 1 2.360 0.02 . 2 . . . . . 2 GLN HG3 . 15404 1 9 . 1 1 2 2 GLN CB C 13 25.260 0.4 . 1 . . . . . 2 GLN CB . 15404 1 10 . 1 1 2 2 GLN CG C 13 31.640 0.4 . 1 . . . . . 2 GLN CG . 15404 1 11 . 1 1 4 4 SER H H 1 8.575 0.02 . 1 . . . . . 4 SER HN . 15404 1 12 . 1 1 4 4 SER HA H 1 4.653 0.02 . 1 . . . . . 4 SER HA . 15404 1 13 . 1 1 4 4 SER HB2 H 1 3.971 0.02 . 2 . . . . . 4 SER HB2 . 15404 1 14 . 1 1 4 4 SER HB3 H 1 4.230 0.02 . 2 . . . . . 4 SER HB3 . 15404 1 15 . 1 1 4 4 SER C C 13 180.673 0.4 . 1 . . . . . 4 SER C . 15404 1 16 . 1 1 4 4 SER CA C 13 56.790 0.4 . 1 . . . . . 4 SER CA . 15404 1 17 . 1 1 4 4 SER CB C 13 65.359 0.4 . 1 . . . . . 4 SER CB . 15404 1 18 . 1 1 4 4 SER N N 15 115.053 0.3 . 1 . . . . . 4 SER N . 15404 1 19 . 1 1 5 5 VAL H H 1 8.790 0.02 . 1 . . . . . 5 VAL HN . 15404 1 20 . 1 1 5 5 VAL HA H 1 3.609 0.02 . 1 . . . . . 5 VAL HA . 15404 1 21 . 1 1 5 5 VAL HB H 1 1.735 0.02 . 1 . . . . . 5 VAL HB . 15404 1 22 . 1 1 5 5 VAL HG11 H 1 0.611 0.02 . 2 . . . . . 5 VAL HG12 . 15404 1 23 . 1 1 5 5 VAL HG12 H 1 0.611 0.02 . 2 . . . . . 5 VAL HG12 . 15404 1 24 . 1 1 5 5 VAL HG13 H 1 0.611 0.02 . 2 . . . . . 5 VAL HG12 . 15404 1 25 . 1 1 5 5 VAL HG21 H 1 0.571 0.02 . 2 . . . . . 5 VAL HG22 . 15404 1 26 . 1 1 5 5 VAL HG22 H 1 0.571 0.02 . 2 . . . . . 5 VAL HG22 . 15404 1 27 . 1 1 5 5 VAL HG23 H 1 0.571 0.02 . 2 . . . . . 5 VAL HG22 . 15404 1 28 . 1 1 5 5 VAL C C 13 178.844 0.4 . 1 . . . . . 5 VAL C . 15404 1 29 . 1 1 5 5 VAL CA C 13 66.332 0.4 . 1 . . . . . 5 VAL CA . 15404 1 30 . 1 1 5 5 VAL CB C 13 31.650 0.4 . 1 . . . . . 5 VAL CB . 15404 1 31 . 1 1 5 5 VAL CG1 C 13 21.620 0.4 . 1 . . . . . 5 VAL CG1 . 15404 1 32 . 1 1 5 5 VAL N N 15 121.285 0.3 . 1 . . . . . 5 VAL N . 15404 1 33 . 1 1 6 6 GLY H H 1 8.496 0.02 . 1 . . . . . 6 GLY HN . 15404 1 34 . 1 1 6 6 GLY HA2 H 1 4.054 0.02 . 1 . . . . . 6 GLY HA1 . 15404 1 35 . 1 1 6 6 GLY HA3 H 1 4.138 0.02 . 2 . . . . . 6 GLY HA2 . 15404 1 36 . 1 1 6 6 GLY C C 13 179.325 0.4 . 1 . . . . . 6 GLY C . 15404 1 37 . 1 1 6 6 GLY CA C 13 47.330 0.4 . 1 . . . . . 6 GLY CA . 15404 1 38 . 1 1 6 6 GLY N N 15 106.975 0.3 . 1 . . . . . 6 GLY N . 15404 1 39 . 1 1 7 7 ASP H H 1 7.896 0.02 . 1 . . . . . 7 ASP HN . 15404 1 40 . 1 1 7 7 ASP HA H 1 4.550 0.02 . 1 . . . . . 7 ASP HA . 15404 1 41 . 1 1 7 7 ASP HB2 H 1 2.767 0.02 . 2 . . . . . 7 ASP HB2 . 15404 1 42 . 1 1 7 7 ASP HB3 H 1 2.916 0.02 . 2 . . . . . 7 ASP HB3 . 15404 1 43 . 1 1 7 7 ASP C C 13 177.801 0.4 . 1 . . . . . 7 ASP C . 15404 1 44 . 1 1 7 7 ASP CA C 13 57.043 0.4 . 1 . . . . . 7 ASP CA . 15404 1 45 . 1 1 7 7 ASP CB C 13 41.121 0.4 . 1 . . . . . 7 ASP CB . 15404 1 46 . 1 1 7 7 ASP N N 15 121.662 0.3 . 1 . . . . . 7 ASP N . 15404 1 47 . 1 1 8 8 ALA H H 1 8.274 0.02 . 1 . . . . . 8 ALA HN . 15404 1 48 . 1 1 8 8 ALA HA H 1 4.290 0.02 . 1 . . . . . 8 ALA HA . 15404 1 49 . 1 1 8 8 ALA HB1 H 1 1.732 0.02 . 1 . . . . . 8 ALA HB2 . 15404 1 50 . 1 1 8 8 ALA HB2 H 1 1.732 0.02 . 1 . . . . . 8 ALA HB2 . 15404 1 51 . 1 1 8 8 ALA HB3 H 1 1.732 0.02 . 1 . . . . . 8 ALA HB2 . 15404 1 52 . 1 1 8 8 ALA C C 13 175.156 0.4 . 1 . . . . . 8 ALA C . 15404 1 53 . 1 1 8 8 ALA CA C 13 55.086 0.4 . 1 . . . . . 8 ALA CA . 15404 1 54 . 1 1 8 8 ALA CB C 13 18.840 0.4 . 1 . . . . . 8 ALA CB . 15404 1 55 . 1 1 8 8 ALA N N 15 121.447 0.3 . 1 . . . . . 8 ALA N . 15404 1 56 . 1 1 9 9 PHE H H 1 9.121 0.02 . 1 . . . . . 9 PHE HN . 15404 1 57 . 1 1 9 9 PHE HA H 1 4.646 0.02 . 1 . . . . . 9 PHE HA . 15404 1 58 . 1 1 9 9 PHE HB2 H 1 3.557 0.02 . 2 . . . . . 9 PHE HB2 . 15404 1 59 . 1 1 9 9 PHE HB3 H 1 3.501 0.02 . 2 . . . . . 9 PHE HB3 . 15404 1 60 . 1 1 9 9 PHE HD1 H 1 7.319 0.02 . 3 . . . . . 9 PHE HD1 . 15404 1 61 . 1 1 9 9 PHE HE1 H 1 7.389 0.02 . 3 . . . . . 9 PHE HE1 . 15404 1 62 . 1 1 9 9 PHE HZ H 1 7.025 0.02 . 1 . . . . . 9 PHE HZ . 15404 1 63 . 1 1 9 9 PHE C C 13 179.059 0.4 . 1 . . . . . 9 PHE C . 15404 1 64 . 1 1 9 9 PHE CA C 13 59.945 0.4 . 1 . . . . . 9 PHE CA . 15404 1 65 . 1 1 9 9 PHE CB C 13 38.698 0.4 . 1 . . . . . 9 PHE CB . 15404 1 66 . 1 1 9 9 PHE CD1 C 13 125.860 0.4 . 1 . . . . . 9 PHE CD1 . 15404 1 67 . 1 1 9 9 PHE CE1 C 13 125.033 0.4 . 1 . . . . . 9 PHE CE1 . 15404 1 68 . 1 1 9 9 PHE CZ C 13 122.370 0.4 . 1 . . . . . 9 PHE CZ . 15404 1 69 . 1 1 9 9 PHE N N 15 122.273 0.3 . 1 . . . . . 9 PHE N . 15404 1 70 . 1 1 10 10 ASP H H 1 8.473 0.02 . 1 . . . . . 10 ASP HN . 15404 1 71 . 1 1 10 10 ASP HA H 1 4.453 0.02 . 1 . . . . . 10 ASP HA . 15404 1 72 . 1 1 10 10 ASP HB2 H 1 2.825 0.02 . 2 . . . . . 10 ASP HB2 . 15404 1 73 . 1 1 10 10 ASP HB3 H 1 3.048 0.02 . 2 . . . . . 10 ASP HB3 . 15404 1 74 . 1 1 10 10 ASP C C 13 176.836 0.4 . 1 . . . . . 10 ASP C . 15404 1 75 . 1 1 10 10 ASP CA C 13 58.048 0.4 . 1 . . . . . 10 ASP CA . 15404 1 76 . 1 1 10 10 ASP CB C 13 40.095 0.4 . 1 . . . . . 10 ASP CB . 15404 1 77 . 1 1 10 10 ASP N N 15 120.354 0.3 . 1 . . . . . 10 ASP N . 15404 1 78 . 1 1 11 11 LYS H H 1 8.443 0.02 . 1 . . . . . 11 LYS HN . 15404 1 79 . 1 1 11 11 LYS HA H 1 4.080 0.02 . 1 . . . . . 11 LYS HA . 15404 1 80 . 1 1 11 11 LYS HB2 H 1 1.976 0.02 . 2 . . . . . 11 LYS HB2 . 15404 1 81 . 1 1 11 11 LYS HB3 H 1 2.076 0.02 . 2 . . . . . 11 LYS HB3 . 15404 1 82 . 1 1 11 11 LYS HD2 H 1 1.778 0.02 . 2 . . . . . 11 LYS HD2 . 15404 1 83 . 1 1 11 11 LYS HD3 H 1 1.671 0.02 . 2 . . . . . 11 LYS HD3 . 15404 1 84 . 1 1 11 11 LYS HE3 H 1 3.016 0.02 . 2 . . . . . 11 LYS HE3 . 15404 1 85 . 1 1 11 11 LYS HG3 H 1 2.258 0.02 . 2 . . . . . 11 LYS HG3 . 15404 1 86 . 1 1 11 11 LYS C C 13 176.443 0.4 . 1 . . . . . 11 LYS C . 15404 1 87 . 1 1 11 11 LYS CA C 13 59.190 0.4 . 1 . . . . . 11 LYS CA . 15404 1 88 . 1 1 11 11 LYS CB C 13 32.310 0.4 . 1 . . . . . 11 LYS CB . 15404 1 89 . 1 1 11 11 LYS CD C 13 28.758 0.4 . 1 . . . . . 11 LYS CD . 15404 1 90 . 1 1 11 11 LYS CE C 13 41.931 0.4 . 1 . . . . . 11 LYS CE . 15404 1 91 . 1 1 11 11 LYS CG C 13 26.630 0.4 . 1 . . . . . 11 LYS CG . 15404 1 92 . 1 1 11 11 LYS N N 15 119.194 0.3 . 1 . . . . . 11 LYS N . 15404 1 93 . 1 1 12 12 TYR H H 1 8.066 0.02 . 1 . . . . . 12 TYR HN . 15404 1 94 . 1 1 12 12 TYR HA H 1 3.992 0.02 . 1 . . . . . 12 TYR HA . 15404 1 95 . 1 1 12 12 TYR HB2 H 1 2.746 0.02 . 2 . . . . . 12 TYR HB2 . 15404 1 96 . 1 1 12 12 TYR HB3 H 1 3.524 0.02 . 2 . . . . . 12 TYR HB3 . 15404 1 97 . 1 1 12 12 TYR HD1 H 1 6.703 0.02 . 1 . . . . . 12 TYR HD1 . 15404 1 98 . 1 1 12 12 TYR HE1 H 1 6.693 0.02 . 1 . . . . . 12 TYR HE1 . 15404 1 99 . 1 1 12 12 TYR C C 13 181.238 0.4 . 1 . . . . . 12 TYR C . 15404 1 100 . 1 1 12 12 TYR CA C 13 60.391 0.4 . 1 . . . . . 12 TYR CA . 15404 1 101 . 1 1 12 12 TYR CB C 13 37.058 0.4 . 1 . . . . . 12 TYR CB . 15404 1 102 . 1 1 12 12 TYR CD1 C 13 126.746 0.4 . 1 . . . . . 12 TYR CD1 . 15404 1 103 . 1 1 12 12 TYR CE1 C 13 112.366 0.4 . 1 . . . . . 12 TYR CE1 . 15404 1 104 . 1 1 12 12 TYR N N 15 121.665 0.3 . 1 . . . . . 12 TYR N . 15404 1 105 . 1 1 13 13 ASN H H 1 8.168 0.02 . 1 . . . . . 13 ASN HN . 15404 1 106 . 1 1 13 13 ASN HA H 1 4.036 0.02 . 1 . . . . . 13 ASN HA . 15404 1 107 . 1 1 13 13 ASN HB2 H 1 2.260 0.02 . 2 . . . . . 13 ASN HB2 . 15404 1 108 . 1 1 13 13 ASN HB3 H 1 2.661 0.02 . 2 . . . . . 13 ASN HB3 . 15404 1 109 . 1 1 13 13 ASN HD21 H 1 6.890 0.02 . 2 . . . . . 13 ASN HD21 . 15404 1 110 . 1 1 13 13 ASN HD22 H 1 7.584 0.02 . 2 . . . . . 13 ASN HD22 . 15404 1 111 . 1 1 13 13 ASN C C 13 177.424 0.4 . 1 . . . . . 13 ASN C . 15404 1 112 . 1 1 13 13 ASN CA C 13 56.545 0.4 . 1 . . . . . 13 ASN CA . 15404 1 113 . 1 1 13 13 ASN CB C 13 37.752 0.4 . 1 . . . . . 13 ASN CB . 15404 1 114 . 1 1 13 13 ASN N N 15 117.826 0.3 . 1 . . . . . 13 ASN N . 15404 1 115 . 1 1 13 13 ASN ND2 N 15 111.400 0.3 . 1 . . . . . 13 ASN ND2 . 15404 1 116 . 1 1 14 14 GLU H H 1 8.470 0.02 . 1 . . . . . 14 GLU HN . 15404 1 117 . 1 1 14 14 GLU HA H 1 4.120 0.02 . 1 . . . . . 14 GLU HA . 15404 1 118 . 1 1 14 14 GLU HB2 H 1 2.111 0.02 . 2 . . . . . 14 GLU HB2 . 15404 1 119 . 1 1 14 14 GLU HG3 H 1 2.258 0.02 . 2 . . . . . 14 GLU HG3 . 15404 1 120 . 1 1 14 14 GLU C C 13 179.103 0.4 . 1 . . . . . 14 GLU C . 15404 1 121 . 1 1 14 14 GLU CA C 13 59.477 0.4 . 1 . . . . . 14 GLU CA . 15404 1 122 . 1 1 14 14 GLU CB C 13 29.655 0.4 . 1 . . . . . 14 GLU CB . 15404 1 123 . 1 1 14 14 GLU CG C 13 35.580 0.4 . 1 . . . . . 14 GLU CG . 15404 1 124 . 1 1 14 14 GLU N N 15 120.892 0.3 . 1 . . . . . 14 GLU N . 15404 1 125 . 1 1 15 15 ALA H H 1 8.129 0.02 . 1 . . . . . 15 ALA HN . 15404 1 126 . 1 1 15 15 ALA HA H 1 4.206 0.02 . 1 . . . . . 15 ALA HA . 15404 1 127 . 1 1 15 15 ALA HB1 H 1 1.492 0.02 . 1 . . . . . 15 ALA HB2 . 15404 1 128 . 1 1 15 15 ALA HB2 H 1 1.492 0.02 . 1 . . . . . 15 ALA HB2 . 15404 1 129 . 1 1 15 15 ALA HB3 H 1 1.492 0.02 . 1 . . . . . 15 ALA HB2 . 15404 1 130 . 1 1 15 15 ALA C C 13 174.333 0.4 . 1 . . . . . 15 ALA C . 15404 1 131 . 1 1 15 15 ALA CA C 13 54.970 0.4 . 1 . . . . . 15 ALA CA . 15404 1 132 . 1 1 15 15 ALA CB C 13 17.422 0.4 . 1 . . . . . 15 ALA CB . 15404 1 133 . 1 1 15 15 ALA N N 15 120.841 0.3 . 1 . . . . . 15 ALA N . 15404 1 134 . 1 1 16 16 VAL H H 1 8.209 0.02 . 1 . . . . . 16 VAL HN . 15404 1 135 . 1 1 16 16 VAL HA H 1 3.399 0.02 . 1 . . . . . 16 VAL HA . 15404 1 136 . 1 1 16 16 VAL HB H 1 1.922 0.02 . 1 . . . . . 16 VAL HB . 15404 1 137 . 1 1 16 16 VAL HG11 H 1 0.566 0.02 . 2 . . . . . 16 VAL HG12 . 15404 1 138 . 1 1 16 16 VAL HG12 H 1 0.566 0.02 . 2 . . . . . 16 VAL HG12 . 15404 1 139 . 1 1 16 16 VAL HG13 H 1 0.566 0.02 . 2 . . . . . 16 VAL HG12 . 15404 1 140 . 1 1 16 16 VAL HG21 H 1 0.763 0.02 . 2 . . . . . 16 VAL HG22 . 15404 1 141 . 1 1 16 16 VAL HG22 H 1 0.763 0.02 . 2 . . . . . 16 VAL HG22 . 15404 1 142 . 1 1 16 16 VAL HG23 H 1 0.763 0.02 . 2 . . . . . 16 VAL HG22 . 15404 1 143 . 1 1 16 16 VAL C C 13 177.531 0.4 . 1 . . . . . 16 VAL C . 15404 1 144 . 1 1 16 16 VAL CA C 13 67.273 0.4 . 1 . . . . . 16 VAL CA . 15404 1 145 . 1 1 16 16 VAL CB C 13 31.881 0.4 . 1 . . . . . 16 VAL CB . 15404 1 146 . 1 1 16 16 VAL CG1 C 13 22.480 0.4 . 1 . . . . . 16 VAL CG1 . 15404 1 147 . 1 1 16 16 VAL CG2 C 13 21.528 0.4 . 1 . . . . . 16 VAL CG2 . 15404 1 148 . 1 1 16 16 VAL N N 15 118.577 0.3 . 1 . . . . . 16 VAL N . 15404 1 149 . 1 1 17 17 ARG H H 1 8.288 0.02 . 1 . . . . . 17 ARG HN . 15404 1 150 . 1 1 17 17 ARG HA H 1 4.032 0.02 . 1 . . . . . 17 ARG HA . 15404 1 151 . 1 1 17 17 ARG HB2 H 1 1.959 0.02 . 2 . . . . . 17 ARG HB2 . 15404 1 152 . 1 1 17 17 ARG HB3 H 1 2.024 0.02 . 2 . . . . . 17 ARG HB3 . 15404 1 153 . 1 1 17 17 ARG HD2 H 1 3.183 0.02 . 2 . . . . . 17 ARG HD2 . 15404 1 154 . 1 1 17 17 ARG HD3 H 1 3.254 0.02 . 2 . . . . . 17 ARG HD3 . 15404 1 155 . 1 1 17 17 ARG HE H 1 7.620 0.02 . 1 . . . . . 17 ARG HE . 15404 1 156 . 1 1 17 17 ARG HG2 H 1 1.724 0.02 . 2 . . . . . 17 ARG HG2 . 15404 1 157 . 1 1 17 17 ARG HG3 H 1 1.534 0.02 . 2 . . . . . 17 ARG HG3 . 15404 1 158 . 1 1 17 17 ARG HH11 H 1 6.970 0.02 . 2 . . . . . 17 ARG HH11 . 15404 1 159 . 1 1 17 17 ARG HH12 H 1 6.980 0.02 . 2 . . . . . 17 ARG HH12 . 15404 1 160 . 1 1 17 17 ARG HH21 H 1 6.600 0.02 . 2 . . . . . 17 ARG HH21 . 15404 1 161 . 1 1 17 17 ARG HH22 H 1 6.620 0.02 . 2 . . . . . 17 ARG HH22 . 15404 1 162 . 1 1 17 17 ARG C C 13 177.160 0.4 . 1 . . . . . 17 ARG C . 15404 1 163 . 1 1 17 17 ARG CA C 13 60.412 0.4 . 1 . . . . . 17 ARG CA . 15404 1 164 . 1 1 17 17 ARG CB C 13 30.086 0.4 . 1 . . . . . 17 ARG CB . 15404 1 165 . 1 1 17 17 ARG CD C 13 43.021 0.4 . 1 . . . . . 17 ARG CD . 15404 1 166 . 1 1 17 17 ARG CG C 13 27.608 0.4 . 1 . . . . . 17 ARG CG . 15404 1 167 . 1 1 17 17 ARG N N 15 123.949 0.3 . 1 . . . . . 17 ARG N . 15404 1 168 . 1 1 17 17 ARG NE N 15 118.220 0.3 . 1 . . . . . 17 ARG NE . 15404 1 169 . 1 1 18 18 VAL H H 1 8.561 0.02 . 1 . . . . . 18 VAL HN . 15404 1 170 . 1 1 18 18 VAL HA H 1 3.655 0.02 . 1 . . . . . 18 VAL HA . 15404 1 171 . 1 1 18 18 VAL HB H 1 2.085 0.02 . 1 . . . . . 18 VAL HB . 15404 1 172 . 1 1 18 18 VAL HG11 H 1 1.096 0.02 . 2 . . . . . 18 VAL HG12 . 15404 1 173 . 1 1 18 18 VAL HG12 H 1 1.096 0.02 . 2 . . . . . 18 VAL HG12 . 15404 1 174 . 1 1 18 18 VAL HG13 H 1 1.096 0.02 . 2 . . . . . 18 VAL HG12 . 15404 1 175 . 1 1 18 18 VAL HG21 H 1 0.946 0.02 . 2 . . . . . 18 VAL HG22 . 15404 1 176 . 1 1 18 18 VAL HG22 H 1 0.946 0.02 . 2 . . . . . 18 VAL HG22 . 15404 1 177 . 1 1 18 18 VAL HG23 H 1 0.946 0.02 . 2 . . . . . 18 VAL HG22 . 15404 1 178 . 1 1 18 18 VAL C C 13 178.073 0.4 . 1 . . . . . 18 VAL C . 15404 1 179 . 1 1 18 18 VAL CA C 13 66.600 0.4 . 1 . . . . . 18 VAL CA . 15404 1 180 . 1 1 18 18 VAL CB C 13 32.220 0.4 . 1 . . . . . 18 VAL CB . 15404 1 181 . 1 1 18 18 VAL CG1 C 13 22.870 0.4 . 1 . . . . . 18 VAL CG1 . 15404 1 182 . 1 1 18 18 VAL CG2 C 13 21.040 0.4 . 1 . . . . . 18 VAL CG2 . 15404 1 183 . 1 1 18 18 VAL N N 15 119.478 0.3 . 1 . . . . . 18 VAL N . 15404 1 184 . 1 1 19 19 PHE H H 1 8.067 0.02 . 1 . . . . . 19 PHE HN . 15404 1 185 . 1 1 19 19 PHE HA H 1 3.841 0.02 . 1 . . . . . 19 PHE HA . 15404 1 186 . 1 1 19 19 PHE HB2 H 1 3.082 0.02 . 2 . . . . . 19 PHE HB2 . 15404 1 187 . 1 1 19 19 PHE HB3 H 1 3.224 0.02 . 2 . . . . . 19 PHE HB3 . 15404 1 188 . 1 1 19 19 PHE HD1 H 1 7.101 0.02 . 3 . . . . . 19 PHE HD1 . 15404 1 189 . 1 1 19 19 PHE HE1 H 1 7.629 0.02 . 3 . . . . . 19 PHE HE1 . 15404 1 190 . 1 1 19 19 PHE HZ H 1 7.965 0.02 . 1 . . . . . 19 PHE HZ . 15404 1 191 . 1 1 19 19 PHE C C 13 178.237 0.4 . 1 . . . . . 19 PHE C . 15404 1 192 . 1 1 19 19 PHE CA C 13 63.019 0.4 . 1 . . . . . 19 PHE CA . 15404 1 193 . 1 1 19 19 PHE CB C 13 39.694 0.4 . 1 . . . . . 19 PHE CB . 15404 1 194 . 1 1 19 19 PHE CD1 C 13 124.859 0.4 . 1 . . . . . 19 PHE CD1 . 15404 1 195 . 1 1 19 19 PHE CE1 C 13 125.623 0.4 . 1 . . . . . 19 PHE CE1 . 15404 1 196 . 1 1 19 19 PHE CZ C 13 125.460 0.4 . 1 . . . . . 19 PHE CZ . 15404 1 197 . 1 1 19 19 PHE N N 15 117.175 0.3 . 1 . . . . . 19 PHE N . 15404 1 198 . 1 1 20 20 THR H H 1 8.872 0.02 . 1 . . . . . 20 THR HN . 15404 1 199 . 1 1 20 20 THR HA H 1 3.761 0.02 . 1 . . . . . 20 THR HA . 15404 1 200 . 1 1 20 20 THR HB H 1 4.453 0.02 . 1 . . . . . 20 THR HB . 15404 1 201 . 1 1 20 20 THR HG1 H 1 5.131 0.02 . 1 . . . . . 20 THR HG1 . 15404 1 202 . 1 1 20 20 THR HG21 H 1 1.310 0.02 . 1 . . . . . 20 THR HG21 . 15404 1 203 . 1 1 20 20 THR HG22 H 1 1.310 0.02 . 1 . . . . . 20 THR HG21 . 15404 1 204 . 1 1 20 20 THR HG23 H 1 1.310 0.02 . 1 . . . . . 20 THR HG21 . 15404 1 205 . 1 1 20 20 THR C C 13 180.204 0.4 . 1 . . . . . 20 THR C . 15404 1 206 . 1 1 20 20 THR CA C 13 67.512 0.4 . 1 . . . . . 20 THR CA . 15404 1 207 . 1 1 20 20 THR CB C 13 68.687 0.4 . 1 . . . . . 20 THR CB . 15404 1 208 . 1 1 20 20 THR CG2 C 13 20.726 0.4 . 1 . . . . . 20 THR CG2 . 15404 1 209 . 1 1 20 20 THR N N 15 116.306 0.3 . 1 . . . . . 20 THR N . 15404 1 210 . 1 1 21 21 GLN H H 1 7.909 0.02 . 1 . . . . . 21 GLN HN . 15404 1 211 . 1 1 21 21 GLN HA H 1 4.068 0.02 . 1 . . . . . 21 GLN HA . 15404 1 212 . 1 1 21 21 GLN HB2 H 1 2.056 0.02 . 2 . . . . . 21 GLN HB2 . 15404 1 213 . 1 1 21 21 GLN HB3 H 1 2.197 0.02 . 2 . . . . . 21 GLN HB3 . 15404 1 214 . 1 1 21 21 GLN HE21 H 1 6.930 0.02 . 2 . . . . . 21 GLN HE21 . 15404 1 215 . 1 1 21 21 GLN HE22 H 1 7.430 0.02 . 2 . . . . . 21 GLN HE22 . 15404 1 216 . 1 1 21 21 GLN HG2 H 1 2.522 0.02 . 2 . . . . . 21 GLN HG2 . 15404 1 217 . 1 1 21 21 GLN HG3 H 1 2.379 0.02 . 2 . . . . . 21 GLN HG3 . 15404 1 218 . 1 1 21 21 GLN C C 13 177.799 0.4 . 1 . . . . . 21 GLN C . 15404 1 219 . 1 1 21 21 GLN CA C 13 58.837 0.4 . 1 . . . . . 21 GLN CA . 15404 1 220 . 1 1 21 21 GLN CB C 13 28.357 0.4 . 1 . . . . . 21 GLN CB . 15404 1 221 . 1 1 21 21 GLN CG C 13 34.117 0.4 . 1 . . . . . 21 GLN CG . 15404 1 222 . 1 1 21 21 GLN N N 15 120.410 0.3 . 1 . . . . . 21 GLN N . 15404 1 223 . 1 1 21 21 GLN NE2 N 15 110.220 0.3 . 1 . . . . . 21 GLN NE2 . 15404 1 224 . 1 1 22 22 LEU H H 1 7.937 0.02 . 1 . . . . . 22 LEU HN . 15404 1 225 . 1 1 22 22 LEU HA H 1 4.036 0.02 . 1 . . . . . 22 LEU HA . 15404 1 226 . 1 1 22 22 LEU HB2 H 1 1.232 0.02 . 2 . . . . . 22 LEU HB2 . 15404 1 227 . 1 1 22 22 LEU HB3 H 1 1.549 0.02 . 2 . . . . . 22 LEU HB3 . 15404 1 228 . 1 1 22 22 LEU HD11 H 1 0.743 0.02 . 2 . . . . . 22 LEU HD12 . 15404 1 229 . 1 1 22 22 LEU HD12 H 1 0.743 0.02 . 2 . . . . . 22 LEU HD12 . 15404 1 230 . 1 1 22 22 LEU HD13 H 1 0.743 0.02 . 2 . . . . . 22 LEU HD12 . 15404 1 231 . 1 1 22 22 LEU HD21 H 1 0.678 0.02 . 2 . . . . . 22 LEU HD22 . 15404 1 232 . 1 1 22 22 LEU HD22 H 1 0.678 0.02 . 2 . . . . . 22 LEU HD22 . 15404 1 233 . 1 1 22 22 LEU HD23 H 1 0.678 0.02 . 2 . . . . . 22 LEU HD22 . 15404 1 234 . 1 1 22 22 LEU HG H 1 1.794 0.02 . 1 . . . . . 22 LEU HG . 15404 1 235 . 1 1 22 22 LEU C C 13 176.997 0.4 . 1 . . . . . 22 LEU C . 15404 1 236 . 1 1 22 22 LEU CA C 13 57.526 0.4 . 1 . . . . . 22 LEU CA . 15404 1 237 . 1 1 22 22 LEU CB C 13 42.339 0.4 . 1 . . . . . 22 LEU CB . 15404 1 238 . 1 1 22 22 LEU CD1 C 13 22.820 0.4 . 1 . . . . . 22 LEU CD1 . 15404 1 239 . 1 1 22 22 LEU CD2 C 13 26.298 0.4 . 1 . . . . . 22 LEU CD2 . 15404 1 240 . 1 1 22 22 LEU CG C 13 26.540 0.4 . 1 . . . . . 22 LEU CG . 15404 1 241 . 1 1 22 22 LEU N N 15 118.705 0.3 . 1 . . . . . 22 LEU N . 15404 1 242 . 1 1 23 23 SER H H 1 8.432 0.02 . 1 . . . . . 23 SER HN . 15404 1 243 . 1 1 23 23 SER HA H 1 4.148 0.02 . 1 . . . . . 23 SER HA . 15404 1 244 . 1 1 23 23 SER HB2 H 1 3.456 0.02 . 2 . . . . . 23 SER HB2 . 15404 1 245 . 1 1 23 23 SER HB3 H 1 3.645 0.02 . 2 . . . . . 23 SER HB3 . 15404 1 246 . 1 1 23 23 SER C C 13 179.538 0.4 . 1 . . . . . 23 SER C . 15404 1 247 . 1 1 23 23 SER CA C 13 60.247 0.4 . 1 . . . . . 23 SER CA . 15404 1 248 . 1 1 23 23 SER CB C 13 63.084 0.4 . 1 . . . . . 23 SER CB . 15404 1 249 . 1 1 23 23 SER N N 15 114.074 0.3 . 1 . . . . . 23 SER N . 15404 1 250 . 1 1 24 24 SER H H 1 7.818 0.02 . 1 . . . . . 24 SER HN . 15404 1 251 . 1 1 24 24 SER HA H 1 4.417 0.02 . 1 . . . . . 24 SER HA . 15404 1 252 . 1 1 24 24 SER HB2 H 1 4.043 0.02 . 2 . . . . . 24 SER HB2 . 15404 1 253 . 1 1 24 24 SER HB3 H 1 3.985 0.02 . 2 . . . . . 24 SER HB3 . 15404 1 254 . 1 1 24 24 SER C C 13 179.486 0.4 . 1 . . . . . 24 SER C . 15404 1 255 . 1 1 24 24 SER CA C 13 60.334 0.4 . 1 . . . . . 24 SER CA . 15404 1 256 . 1 1 24 24 SER CB C 13 62.991 0.4 . 1 . . . . . 24 SER CB . 15404 1 257 . 1 1 24 24 SER N N 15 115.999 0.3 . 1 . . . . . 24 SER N . 15404 1 258 . 1 1 25 25 ALA H H 1 7.582 0.02 . 1 . . . . . 25 ALA HN . 15404 1 259 . 1 1 25 25 ALA HA H 1 4.320 0.02 . 1 . . . . . 25 ALA HA . 15404 1 260 . 1 1 25 25 ALA HB1 H 1 1.452 0.02 . 1 . . . . . 25 ALA HB2 . 15404 1 261 . 1 1 25 25 ALA HB2 H 1 1.452 0.02 . 1 . . . . . 25 ALA HB2 . 15404 1 262 . 1 1 25 25 ALA HB3 H 1 1.452 0.02 . 1 . . . . . 25 ALA HB2 . 15404 1 263 . 1 1 25 25 ALA C C 13 178.640 0.4 . 1 . . . . . 25 ALA C . 15404 1 264 . 1 1 25 25 ALA CA C 13 53.480 0.4 . 1 . . . . . 25 ALA CA . 15404 1 265 . 1 1 25 25 ALA CB C 13 18.606 0.4 . 1 . . . . . 25 ALA CB . 15404 1 266 . 1 1 25 25 ALA N N 15 123.199 0.3 . 1 . . . . . 25 ALA N . 15404 1 267 . 1 1 26 26 ALA H H 1 7.440 0.02 . 1 . . . . . 26 ALA HN . 15404 1 268 . 1 1 26 26 ALA HA H 1 4.274 0.02 . 1 . . . . . 26 ALA HA . 15404 1 269 . 1 1 26 26 ALA HB1 H 1 1.391 0.02 . 1 . . . . . 26 ALA HB2 . 15404 1 270 . 1 1 26 26 ALA HB2 H 1 1.391 0.02 . 1 . . . . . 26 ALA HB2 . 15404 1 271 . 1 1 26 26 ALA HB3 H 1 1.391 0.02 . 1 . . . . . 26 ALA HB2 . 15404 1 272 . 1 1 26 26 ALA C C 13 179.763 0.4 . 1 . . . . . 26 ALA C . 15404 1 273 . 1 1 26 26 ALA CA C 13 51.868 0.4 . 1 . . . . . 26 ALA CA . 15404 1 274 . 1 1 26 26 ALA CB C 13 19.368 0.4 . 1 . . . . . 26 ALA CB . 15404 1 275 . 1 1 26 26 ALA N N 15 119.137 0.3 . 1 . . . . . 26 ALA N . 15404 1 276 . 1 1 27 27 ASN H H 1 7.989 0.02 . 1 . . . . . 27 ASN HN . 15404 1 277 . 1 1 27 27 ASN HA H 1 4.420 0.02 . 1 . . . . . 27 ASN HA . 15404 1 278 . 1 1 27 27 ASN HB2 H 1 2.674 0.02 . 2 . . . . . 27 ASN HB2 . 15404 1 279 . 1 1 27 27 ASN HB3 H 1 2.863 0.02 . 2 . . . . . 27 ASN HB3 . 15404 1 280 . 1 1 27 27 ASN HD21 H 1 6.792 0.02 . 2 . . . . . 27 ASN HD21 . 15404 1 281 . 1 1 27 27 ASN HD22 H 1 7.478 0.02 . 2 . . . . . 27 ASN HD22 . 15404 1 282 . 1 1 27 27 ASN CA C 13 53.415 0.4 . 1 . . . . . 27 ASN CA . 15404 1 283 . 1 1 27 27 ASN CB C 13 37.239 0.4 . 1 . . . . . 27 ASN CB . 15404 1 284 . 1 1 27 27 ASN N N 15 113.607 0.3 . 1 . . . . . 27 ASN N . 15404 1 285 . 1 1 27 27 ASN ND2 N 15 111.620 0.3 . 1 . . . . . 27 ASN ND2 . 15404 1 286 . 1 1 28 28 CYS H H 1 7.440 0.02 . 1 . . . . . 28 CYS HN . 15404 1 287 . 1 1 28 28 CYS HA H 1 3.948 0.02 . 1 . . . . . 28 CYS HA . 15404 1 288 . 1 1 28 28 CYS HB2 H 1 2.693 0.02 . 2 . . . . . 28 CYS HB2 . 15404 1 289 . 1 1 28 28 CYS HB3 H 1 2.086 0.02 . 2 . . . . . 28 CYS HB3 . 15404 1 290 . 1 1 28 28 CYS CA C 13 56.350 0.4 . 1 . . . . . 28 CYS CA . 15404 1 291 . 1 1 28 28 CYS CB C 13 40.360 0.4 . 1 . . . . . 28 CYS CB . 15404 1 292 . 1 1 28 28 CYS N N 15 116.040 0.3 . 1 . . . . . 28 CYS N . 15404 1 293 . 1 1 29 29 ASP H H 1 8.561 0.02 . 1 . . . . . 29 ASP HN . 15404 1 294 . 1 1 29 29 ASP HA H 1 4.788 0.02 . 1 . . . . . 29 ASP HA . 15404 1 295 . 1 1 29 29 ASP HB2 H 1 3.018 0.02 . 2 . . . . . 29 ASP HB2 . 15404 1 296 . 1 1 29 29 ASP HB3 H 1 2.457 0.02 . 2 . . . . . 29 ASP HB3 . 15404 1 297 . 1 1 29 29 ASP C C 13 180.914 0.4 . 1 . . . . . 29 ASP C . 15404 1 298 . 1 1 29 29 ASP CA C 13 51.420 0.4 . 1 . . . . . 29 ASP CA . 15404 1 299 . 1 1 29 29 ASP CB C 13 40.270 0.4 . 1 . . . . . 29 ASP CB . 15404 1 300 . 1 1 29 29 ASP N N 15 129.352 0.3 . 1 . . . . . 29 ASP N . 15404 1 301 . 1 1 30 30 TRP H H 1 8.530 0.02 . 1 . . . . . 30 TRP HN . 15404 1 302 . 1 1 30 30 TRP HA H 1 4.235 0.02 . 1 . . . . . 30 TRP HA . 15404 1 303 . 1 1 30 30 TRP HB2 H 1 3.136 0.02 . 2 . . . . . 30 TRP HB2 . 15404 1 304 . 1 1 30 30 TRP HB3 H 1 2.996 0.02 . 2 . . . . . 30 TRP HB3 . 15404 1 305 . 1 1 30 30 TRP HD1 H 1 7.238 0.02 . 1 . . . . . 30 TRP HD1 . 15404 1 306 . 1 1 30 30 TRP HE1 H 1 10.122 0.02 . 1 . . . . . 30 TRP HE1 . 15404 1 307 . 1 1 30 30 TRP HE3 H 1 7.596 0.02 . 4 . . . . . 30 TRP HE3 . 15404 1 308 . 1 1 30 30 TRP HH2 H 1 6.755 0.02 . 4 . . . . . 30 TRP HH2 . 15404 1 309 . 1 1 30 30 TRP HZ2 H 1 7.313 0.02 . 4 . . . . . 30 TRP HZ2 . 15404 1 310 . 1 1 30 30 TRP HZ3 H 1 6.662 0.02 . 4 . . . . . 30 TRP HZ3 . 15404 1 311 . 1 1 30 30 TRP C C 13 177.315 0.4 . 1 . . . . . 30 TRP C . 15404 1 312 . 1 1 30 30 TRP CA C 13 61.298 0.4 . 1 . . . . . 30 TRP CA . 15404 1 313 . 1 1 30 30 TRP CB C 13 30.983 0.4 . 1 . . . . . 30 TRP CB . 15404 1 314 . 1 1 30 30 TRP CD1 C 13 120.643 0.4 . 1 . . . . . 30 TRP CD1 . 15404 1 315 . 1 1 30 30 TRP CE3 C 13 108.191 0.4 . 1 . . . . . 30 TRP CE3 . 15404 1 316 . 1 1 30 30 TRP CH2 C 13 116.322 0.4 . 1 . . . . . 30 TRP CH2 . 15404 1 317 . 1 1 30 30 TRP CZ2 C 13 112.980 0.4 . 1 . . . . . 30 TRP CZ2 . 15404 1 318 . 1 1 30 30 TRP CZ3 C 13 114.172 0.4 . 1 . . . . . 30 TRP CZ3 . 15404 1 319 . 1 1 30 30 TRP N N 15 124.397 0.3 . 1 . . . . . 30 TRP N . 15404 1 320 . 1 1 30 30 TRP NE1 N 15 127.530 0.3 . 1 . . . . . 30 TRP NE1 . 15404 1 321 . 1 1 31 31 ALA H H 1 8.522 0.02 . 1 . . . . . 31 ALA HN . 15404 1 322 . 1 1 31 31 ALA HA H 1 3.963 0.02 . 1 . . . . . 31 ALA HA . 15404 1 323 . 1 1 31 31 ALA HB1 H 1 1.457 0.02 . 1 . . . . . 31 ALA HB1 . 15404 1 324 . 1 1 31 31 ALA HB2 H 1 1.457 0.02 . 1 . . . . . 31 ALA HB2 . 15404 1 325 . 1 1 31 31 ALA HB3 H 1 1.457 0.02 . 1 . . . . . 31 ALA HB3 . 15404 1 326 . 1 1 31 31 ALA C C 13 175.684 0.4 . 1 . . . . . 31 ALA C . 15404 1 327 . 1 1 31 31 ALA CA C 13 55.969 0.4 . 1 . . . . . 31 ALA CA . 15404 1 328 . 1 1 31 31 ALA CB C 13 17.444 0.4 . 1 . . . . . 31 ALA CB . 15404 1 329 . 1 1 31 31 ALA N N 15 120.122 0.3 . 1 . . . . . 31 ALA N . 15404 1 330 . 1 1 32 32 ALA H H 1 7.558 0.02 . 1 . . . . . 32 ALA HN . 15404 1 331 . 1 1 32 32 ALA HA H 1 4.224 0.02 . 1 . . . . . 32 ALA HA . 15404 1 332 . 1 1 32 32 ALA HB1 H 1 1.005 0.02 . 1 . . . . . 32 ALA HB2 . 15404 1 333 . 1 1 32 32 ALA HB2 H 1 1.005 0.02 . 1 . . . . . 32 ALA HB2 . 15404 1 334 . 1 1 32 32 ALA HB3 H 1 1.005 0.02 . 1 . . . . . 32 ALA HB2 . 15404 1 335 . 1 1 32 32 ALA CA C 13 54.367 0.4 . 1 . . . . . 32 ALA CA . 15404 1 336 . 1 1 32 32 ALA CB C 13 18.020 0.4 . 1 . . . . . 32 ALA CB . 15404 1 337 . 1 1 32 32 ALA N N 15 120.113 0.3 . 1 . . . . . 32 ALA N . 15404 1 338 . 1 1 33 33 CYS H H 1 8.560 0.02 . 1 . . . . . 33 CYS HN . 15404 1 339 . 1 1 33 33 CYS HA H 1 4.102 0.02 . 1 . . . . . 33 CYS HA . 15404 1 340 . 1 1 33 33 CYS HB2 H 1 3.370 0.02 . 2 . . . . . 33 CYS HB2 . 15404 1 341 . 1 1 33 33 CYS HB3 H 1 2.757 0.02 . 2 . . . . . 33 CYS HB3 . 15404 1 342 . 1 1 33 33 CYS CA C 13 58.310 0.4 . 1 . . . . . 33 CYS CA . 15404 1 343 . 1 1 33 33 CYS CB C 13 38.240 0.4 . 1 . . . . . 33 CYS CB . 15404 1 344 . 1 1 33 33 CYS N N 15 116.886 0.3 . 1 . . . . . 33 CYS N . 15404 1 345 . 1 1 34 34 LEU H H 1 9.627 0.02 . 1 . . . . . 34 LEU HN . 15404 1 346 . 1 1 34 34 LEU HA H 1 4.016 0.02 . 1 . . . . . 34 LEU HA . 15404 1 347 . 1 1 34 34 LEU HB2 H 1 2.037 0.02 . 2 . . . . . 34 LEU HB2 . 15404 1 348 . 1 1 34 34 LEU HB3 H 1 1.309 0.02 . 2 . . . . . 34 LEU HB3 . 15404 1 349 . 1 1 34 34 LEU HD11 H 1 0.739 0.02 . 2 . . . . . 34 LEU HD12 . 15404 1 350 . 1 1 34 34 LEU HD12 H 1 0.739 0.02 . 2 . . . . . 34 LEU HD12 . 15404 1 351 . 1 1 34 34 LEU HD13 H 1 0.739 0.02 . 2 . . . . . 34 LEU HD12 . 15404 1 352 . 1 1 34 34 LEU HD21 H 1 0.747 0.02 . 2 . . . . . 34 LEU HD22 . 15404 1 353 . 1 1 34 34 LEU HD22 H 1 0.747 0.02 . 2 . . . . . 34 LEU HD22 . 15404 1 354 . 1 1 34 34 LEU HD23 H 1 0.747 0.02 . 2 . . . . . 34 LEU HD22 . 15404 1 355 . 1 1 34 34 LEU HG H 1 2.250 0.02 . 1 . . . . . 34 LEU HG . 15404 1 356 . 1 1 34 34 LEU C C 13 176.287 0.4 . 1 . . . . . 34 LEU C . 15404 1 357 . 1 1 34 34 LEU CA C 13 58.622 0.4 . 1 . . . . . 34 LEU CA . 15404 1 358 . 1 1 34 34 LEU CB C 13 41.517 0.4 . 1 . . . . . 34 LEU CB . 15404 1 359 . 1 1 34 34 LEU CD1 C 13 26.083 0.4 . 1 . . . . . 34 LEU CD1 . 15404 1 360 . 1 1 34 34 LEU CD2 C 13 22.820 0.4 . 1 . . . . . 34 LEU CD2 . 15404 1 361 . 1 1 34 34 LEU CG C 13 26.620 0.4 . 1 . . . . . 34 LEU CG . 15404 1 362 . 1 1 34 34 LEU N N 15 119.105 0.3 . 1 . . . . . 34 LEU N . 15404 1 363 . 1 1 35 35 SER H H 1 7.585 0.02 . 1 . . . . . 35 SER HN . 15404 1 364 . 1 1 35 35 SER HA H 1 4.278 0.02 . 1 . . . . . 35 SER HA . 15404 1 365 . 1 1 35 35 SER HB3 H 1 3.980 0.02 . 2 . . . . . 35 SER HB3 . 15404 1 366 . 1 1 35 35 SER HG H 1 6.251 0.02 . 1 . . . . . 35 SER HG . 15404 1 367 . 1 1 35 35 SER C C 13 181.090 0.4 . 1 . . . . . 35 SER C . 15404 1 368 . 1 1 35 35 SER CA C 13 61.223 0.4 . 1 . . . . . 35 SER CA . 15404 1 369 . 1 1 35 35 SER CB C 13 63.154 0.4 . 1 . . . . . 35 SER CB . 15404 1 370 . 1 1 35 35 SER N N 15 111.427 0.3 . 1 . . . . . 35 SER N . 15404 1 371 . 1 1 36 36 SER H H 1 7.828 0.02 . 1 . . . . . 36 SER HN . 15404 1 372 . 1 1 36 36 SER HA H 1 4.491 0.02 . 1 . . . . . 36 SER HA . 15404 1 373 . 1 1 36 36 SER HB2 H 1 3.914 0.02 . 2 . . . . . 36 SER HB2 . 15404 1 374 . 1 1 36 36 SER HB3 H 1 4.195 0.02 . 2 . . . . . 36 SER HB3 . 15404 1 375 . 1 1 36 36 SER C C 13 182.105 0.4 . 1 . . . . . 36 SER C . 15404 1 376 . 1 1 36 36 SER CA C 13 59.325 0.4 . 1 . . . . . 36 SER CA . 15404 1 377 . 1 1 36 36 SER CB C 13 65.046 0.4 . 1 . . . . . 36 SER CB . 15404 1 378 . 1 1 36 36 SER N N 15 115.350 0.3 . 1 . . . . . 36 SER N . 15404 1 379 . 1 1 37 37 LEU H H 1 7.311 0.02 . 1 . . . . . 37 LEU HN . 15404 1 380 . 1 1 37 37 LEU HA H 1 4.350 0.02 . 1 . . . . . 37 LEU HA . 15404 1 381 . 1 1 37 37 LEU HB2 H 1 1.281 0.02 . 2 . . . . . 37 LEU HB2 . 15404 1 382 . 1 1 37 37 LEU HB3 H 1 1.959 0.02 . 1 . . . . . 37 LEU HB3 . 15404 1 383 . 1 1 37 37 LEU HD11 H 1 0.172 0.02 . 2 . . . . . 37 LEU HD12 . 15404 1 384 . 1 1 37 37 LEU HD12 H 1 0.172 0.02 . 2 . . . . . 37 LEU HD12 . 15404 1 385 . 1 1 37 37 LEU HD13 H 1 0.172 0.02 . 2 . . . . . 37 LEU HD12 . 15404 1 386 . 1 1 37 37 LEU HD21 H 1 0.864 0.02 . 2 . . . . . 37 LEU HD22 . 15404 1 387 . 1 1 37 37 LEU HD22 H 1 0.864 0.02 . 2 . . . . . 37 LEU HD22 . 15404 1 388 . 1 1 37 37 LEU HD23 H 1 0.864 0.02 . 2 . . . . . 37 LEU HD22 . 15404 1 389 . 1 1 37 37 LEU HG H 1 1.327 0.02 . 1 . . . . . 37 LEU HG . 15404 1 390 . 1 1 37 37 LEU C C 13 179.209 0.4 . 1 . . . . . 37 LEU C . 15404 1 391 . 1 1 37 37 LEU CA C 13 55.056 0.4 . 1 . . . . . 37 LEU CA . 15404 1 392 . 1 1 37 37 LEU CB C 13 42.246 0.4 . 1 . . . . . 37 LEU CB . 15404 1 393 . 1 1 37 37 LEU CD1 C 13 22.281 0.4 . 1 . . . . . 37 LEU CD1 . 15404 1 394 . 1 1 37 37 LEU CD2 C 13 26.682 0.4 . 1 . . . . . 37 LEU CD2 . 15404 1 395 . 1 1 37 37 LEU CG C 13 26.858 0.4 . 1 . . . . . 37 LEU CG . 15404 1 396 . 1 1 37 37 LEU N N 15 121.014 0.3 . 1 . . . . . 37 LEU N . 15404 1 397 . 1 1 38 38 SER H H 1 8.264 0.02 . 1 . . . . . 38 SER HN . 15404 1 398 . 1 1 38 38 SER HA H 1 4.374 0.02 . 1 . . . . . 38 SER HA . 15404 1 399 . 1 1 38 38 SER HB2 H 1 3.859 0.02 . 2 . . . . . 38 SER HB2 . 15404 1 400 . 1 1 38 38 SER HB3 H 1 4.029 0.02 . 2 . . . . . 38 SER HB3 . 15404 1 401 . 1 1 38 38 SER C C 13 182.864 0.4 . 1 . . . . . 38 SER C . 15404 1 402 . 1 1 38 38 SER CA C 13 57.564 0.4 . 1 . . . . . 38 SER CA . 15404 1 403 . 1 1 38 38 SER CB C 13 62.509 0.4 . 1 . . . . . 38 SER CB . 15404 1 404 . 1 1 38 38 SER N N 15 114.007 0.3 . 1 . . . . . 38 SER N . 15404 1 405 . 1 1 39 39 ALA H H 1 8.107 0.02 . 1 . . . . . 39 ALA HN . 15404 1 406 . 1 1 39 39 ALA HA H 1 4.615 0.02 . 1 . . . . . 39 ALA HA . 15404 1 407 . 1 1 39 39 ALA HB1 H 1 1.338 0.02 . 1 . . . . . 39 ALA HB2 . 15404 1 408 . 1 1 39 39 ALA HB2 H 1 1.338 0.02 . 1 . . . . . 39 ALA HB2 . 15404 1 409 . 1 1 39 39 ALA HB3 H 1 1.338 0.02 . 1 . . . . . 39 ALA HB2 . 15404 1 410 . 1 1 39 39 ALA C C 13 179.492 0.4 . 1 . . . . . 39 ALA C . 15404 1 411 . 1 1 39 39 ALA CA C 13 51.726 0.4 . 1 . . . . . 39 ALA CA . 15404 1 412 . 1 1 39 39 ALA CB C 13 22.408 0.4 . 1 . . . . . 39 ALA CB . 15404 1 413 . 1 1 39 39 ALA N N 15 124.733 0.3 . 1 . . . . . 39 ALA N . 15404 1 414 . 1 1 40 40 SER H H 1 8.666 0.02 . 1 . . . . . 40 SER HN . 15404 1 415 . 1 1 40 40 SER HA H 1 4.620 0.02 . 1 . . . . . 40 SER HA . 15404 1 416 . 1 1 40 40 SER HB2 H 1 3.585 0.02 . 2 . . . . . 40 SER HB2 . 15404 1 417 . 1 1 40 40 SER HB3 H 1 3.807 0.02 . 2 . . . . . 40 SER HB3 . 15404 1 418 . 1 1 40 40 SER C C 13 182.914 0.4 . 1 . . . . . 40 SER C . 15404 1 419 . 1 1 40 40 SER CA C 13 56.929 0.4 . 1 . . . . . 40 SER CA . 15404 1 420 . 1 1 40 40 SER CB C 13 63.354 0.4 . 1 . . . . . 40 SER CB . 15404 1 421 . 1 1 40 40 SER N N 15 114.873 0.3 . 1 . . . . . 40 SER N . 15404 1 422 . 1 1 41 41 SER H H 1 7.517 0.02 . 1 . . . . . 41 SER HN . 15404 1 423 . 1 1 41 41 SER HA H 1 4.518 0.02 . 1 . . . . . 41 SER HA . 15404 1 424 . 1 1 41 41 SER HB2 H 1 4.079 0.02 . 2 . . . . . 41 SER HB2 . 15404 1 425 . 1 1 41 41 SER HB3 H 1 4.382 0.02 . 2 . . . . . 41 SER HB3 . 15404 1 426 . 1 1 41 41 SER C C 13 182.489 0.4 . 1 . . . . . 41 SER C . 15404 1 427 . 1 1 41 41 SER CA C 13 56.646 0.4 . 1 . . . . . 41 SER CA . 15404 1 428 . 1 1 41 41 SER CB C 13 65.404 0.4 . 1 . . . . . 41 SER CB . 15404 1 429 . 1 1 41 41 SER N N 15 115.397 0.3 . 1 . . . . . 41 SER N . 15404 1 430 . 1 1 42 42 ALA H H 1 9.213 0.02 . 1 . . . . . 42 ALA HN . 15404 1 431 . 1 1 42 42 ALA HA H 1 4.035 0.02 . 1 . . . . . 42 ALA HA . 15404 1 432 . 1 1 42 42 ALA HB1 H 1 1.344 0.02 . 1 . . . . . 42 ALA HB2 . 15404 1 433 . 1 1 42 42 ALA HB2 H 1 1.344 0.02 . 1 . . . . . 42 ALA HB2 . 15404 1 434 . 1 1 42 42 ALA HB3 H 1 1.344 0.02 . 1 . . . . . 42 ALA HB2 . 15404 1 435 . 1 1 42 42 ALA C C 13 174.967 0.4 . 1 . . . . . 42 ALA C . 15404 1 436 . 1 1 42 42 ALA CA C 13 55.183 0.4 . 1 . . . . . 42 ALA CA . 15404 1 437 . 1 1 42 42 ALA CB C 13 18.331 0.4 . 1 . . . . . 42 ALA CB . 15404 1 438 . 1 1 42 42 ALA N N 15 123.999 0.3 . 1 . . . . . 42 ALA N . 15404 1 439 . 1 1 43 43 ALA H H 1 9.197 0.02 . 1 . . . . . 43 ALA HN . 15404 1 440 . 1 1 43 43 ALA HA H 1 3.853 0.02 . 1 . . . . . 43 ALA HA . 15404 1 441 . 1 1 43 43 ALA HB1 H 1 1.260 0.02 . 1 . . . . . 43 ALA HB2 . 15404 1 442 . 1 1 43 43 ALA HB2 H 1 1.260 0.02 . 1 . . . . . 43 ALA HB2 . 15404 1 443 . 1 1 43 43 ALA HB3 H 1 1.260 0.02 . 1 . . . . . 43 ALA HB2 . 15404 1 444 . 1 1 43 43 ALA CA C 13 55.021 0.4 . 1 . . . . . 43 ALA CA . 15404 1 445 . 1 1 43 43 ALA CB C 13 18.083 0.4 . 1 . . . . . 43 ALA CB . 15404 1 446 . 1 1 43 43 ALA N N 15 118.181 0.3 . 1 . . . . . 43 ALA N . 15404 1 447 . 1 1 44 44 CYS H H 1 7.845 0.02 . 1 . . . . . 44 CYS HN . 15404 1 448 . 1 1 44 44 CYS HA H 1 4.444 0.02 . 1 . . . . . 44 CYS HA . 15404 1 449 . 1 1 44 44 CYS HB2 H 1 3.037 0.02 . 2 . . . . . 44 CYS HB2 . 15404 1 450 . 1 1 44 44 CYS HB3 H 1 2.857 0.02 . 2 . . . . . 44 CYS HB3 . 15404 1 451 . 1 1 44 44 CYS CA C 13 58.027 0.4 . 1 . . . . . 44 CYS CA . 15404 1 452 . 1 1 44 44 CYS CB C 13 39.435 0.4 . 1 . . . . . 44 CYS CB . 15404 1 453 . 1 1 44 44 CYS N N 15 114.603 0.3 . 1 . . . . . 44 CYS N . 15404 1 454 . 1 1 45 45 ILE H H 1 8.344 0.02 . 1 . . . . . 45 ILE HN . 15404 1 455 . 1 1 45 45 ILE HA H 1 3.644 0.02 . 1 . . . . . 45 ILE HA . 15404 1 456 . 1 1 45 45 ILE HB H 1 1.835 0.02 . 1 . . . . . 45 ILE HB . 15404 1 457 . 1 1 45 45 ILE HD11 H 1 0.760 0.02 . 1 . . . . . 45 ILE HD12 . 15404 1 458 . 1 1 45 45 ILE HD12 H 1 0.760 0.02 . 1 . . . . . 45 ILE HD12 . 15404 1 459 . 1 1 45 45 ILE HD13 H 1 0.760 0.02 . 1 . . . . . 45 ILE HD12 . 15404 1 460 . 1 1 45 45 ILE HG12 H 1 1.615 0.02 . 2 . . . . . 45 ILE HG12 . 15404 1 461 . 1 1 45 45 ILE HG13 H 1 1.124 0.02 . 2 . . . . . 45 ILE HG13 . 15404 1 462 . 1 1 45 45 ILE HG21 H 1 0.873 0.02 . 1 . . . . . 45 ILE HG22 . 15404 1 463 . 1 1 45 45 ILE HG22 H 1 0.873 0.02 . 1 . . . . . 45 ILE HG22 . 15404 1 464 . 1 1 45 45 ILE HG23 H 1 0.873 0.02 . 1 . . . . . 45 ILE HG22 . 15404 1 465 . 1 1 45 45 ILE C C 13 176.627 0.4 . 1 . . . . . 45 ILE C . 15404 1 466 . 1 1 45 45 ILE CA C 13 65.153 0.4 . 1 . . . . . 45 ILE CA . 15404 1 467 . 1 1 45 45 ILE CB C 13 37.788 0.4 . 1 . . . . . 45 ILE CB . 15404 1 468 . 1 1 45 45 ILE CD1 C 13 12.343 0.4 . 1 . . . . . 45 ILE CD1 . 15404 1 469 . 1 1 45 45 ILE CG1 C 13 28.715 0.4 . 1 . . . . . 45 ILE CG1 . 15404 1 470 . 1 1 45 45 ILE CG2 C 13 16.913 0.4 . 1 . . . . . 45 ILE CG2 . 15404 1 471 . 1 1 45 45 ILE N N 15 122.300 0.3 . 1 . . . . . 45 ILE N . 15404 1 472 . 1 1 46 46 ALA H H 1 7.781 0.02 . 1 . . . . . 46 ALA HN . 15404 1 473 . 1 1 46 46 ALA HA H 1 4.161 0.02 . 1 . . . . . 46 ALA HA . 15404 1 474 . 1 1 46 46 ALA HB1 H 1 1.334 0.02 . 1 . . . . . 46 ALA HB2 . 15404 1 475 . 1 1 46 46 ALA HB2 H 1 1.334 0.02 . 1 . . . . . 46 ALA HB2 . 15404 1 476 . 1 1 46 46 ALA HB3 H 1 1.334 0.02 . 1 . . . . . 46 ALA HB2 . 15404 1 477 . 1 1 46 46 ALA C C 13 176.555 0.4 . 1 . . . . . 46 ALA C . 15404 1 478 . 1 1 46 46 ALA CA C 13 54.626 0.4 . 1 . . . . . 46 ALA CA . 15404 1 479 . 1 1 46 46 ALA CB C 13 18.677 0.4 . 1 . . . . . 46 ALA CB . 15404 1 480 . 1 1 46 46 ALA N N 15 120.743 0.3 . 1 . . . . . 46 ALA N . 15404 1 481 . 1 1 47 47 ALA H H 1 8.769 0.02 . 1 . . . . . 47 ALA HN . 15404 1 482 . 1 1 47 47 ALA HA H 1 4.286 0.02 . 1 . . . . . 47 ALA HA . 15404 1 483 . 1 1 47 47 ALA HB1 H 1 1.402 0.02 . 1 . . . . . 47 ALA HB2 . 15404 1 484 . 1 1 47 47 ALA HB2 H 1 1.402 0.02 . 1 . . . . . 47 ALA HB2 . 15404 1 485 . 1 1 47 47 ALA HB3 H 1 1.402 0.02 . 1 . . . . . 47 ALA HB2 . 15404 1 486 . 1 1 47 47 ALA C C 13 174.322 0.4 . 1 . . . . . 47 ALA C . 15404 1 487 . 1 1 47 47 ALA CA C 13 54.961 0.4 . 1 . . . . . 47 ALA CA . 15404 1 488 . 1 1 47 47 ALA CB C 13 18.518 0.4 . 1 . . . . . 47 ALA CB . 15404 1 489 . 1 1 47 47 ALA N N 15 120.031 0.3 . 1 . . . . . 47 ALA N . 15404 1 490 . 1 1 48 48 VAL H H 1 8.768 0.02 . 1 . . . . . 48 VAL HN . 15404 1 491 . 1 1 48 48 VAL HA H 1 3.693 0.02 . 1 . . . . . 48 VAL HA . 15404 1 492 . 1 1 48 48 VAL HB H 1 1.720 0.02 . 1 . . . . . 48 VAL HB . 15404 1 493 . 1 1 48 48 VAL HG11 H 1 0.621 0.02 . 2 . . . . . 48 VAL HG12 . 15404 1 494 . 1 1 48 48 VAL HG12 H 1 0.621 0.02 . 2 . . . . . 48 VAL HG12 . 15404 1 495 . 1 1 48 48 VAL HG13 H 1 0.621 0.02 . 2 . . . . . 48 VAL HG12 . 15404 1 496 . 1 1 48 48 VAL HG21 H 1 0.531 0.02 . 2 . . . . . 48 VAL HG22 . 15404 1 497 . 1 1 48 48 VAL HG22 H 1 0.531 0.02 . 2 . . . . . 48 VAL HG22 . 15404 1 498 . 1 1 48 48 VAL HG23 H 1 0.531 0.02 . 2 . . . . . 48 VAL HG22 . 15404 1 499 . 1 1 48 48 VAL C C 13 175.473 0.4 . 1 . . . . . 48 VAL C . 15404 1 500 . 1 1 48 48 VAL CA C 13 66.155 0.4 . 1 . . . . . 48 VAL CA . 15404 1 501 . 1 1 48 48 VAL CB C 13 31.946 0.4 . 1 . . . . . 48 VAL CB . 15404 1 502 . 1 1 48 48 VAL CG1 C 13 21.619 0.4 . 1 . . . . . 48 VAL CG1 . 15404 1 503 . 1 1 48 48 VAL CG2 C 13 21.985 0.4 . 1 . . . . . 48 VAL CG2 . 15404 1 504 . 1 1 48 48 VAL N N 15 119.032 0.3 . 1 . . . . . 48 VAL N . 15404 1 505 . 1 1 49 49 GLY H H 1 8.092 0.02 . 1 . . . . . 49 GLY HN . 15404 1 506 . 1 1 49 49 GLY HA2 H 1 4.020 0.02 . 2 . . . . . 49 GLY HA1 . 15404 1 507 . 1 1 49 49 GLY HA3 H 1 3.940 0.02 . 2 . . . . . 49 GLY HA2 . 15404 1 508 . 1 1 49 49 GLY C C 13 181.558 0.4 . 1 . . . . . 49 GLY C . 15404 1 509 . 1 1 49 49 GLY CA C 13 47.125 0.4 . 1 . . . . . 49 GLY CA . 15404 1 510 . 1 1 49 49 GLY N N 15 111.267 0.3 . 1 . . . . . 49 GLY N . 15404 1 511 . 1 1 50 50 GLU H H 1 7.035 0.02 . 1 . . . . . 50 GLU HN . 15404 1 512 . 1 1 50 50 GLU HA H 1 4.406 0.02 . 1 . . . . . 50 GLU HA . 15404 1 513 . 1 1 50 50 GLU HG2 H 1 2.673 0.02 . 2 . . . . . 50 GLU HG2 . 15404 1 514 . 1 1 50 50 GLU HG3 H 1 2.862 0.02 . 2 . . . . . 50 GLU HG3 . 15404 1 515 . 1 1 50 50 GLU C C 13 181.711 0.4 . 1 . . . . . 50 GLU C . 15404 1 516 . 1 1 50 50 GLU CA C 13 54.571 0.4 . 1 . . . . . 50 GLU CA . 15404 1 517 . 1 1 50 50 GLU CB C 13 29.235 0.4 . 1 . . . . . 50 GLU CB . 15404 1 518 . 1 1 50 50 GLU CG C 13 37.011 0.4 . 1 . . . . . 50 GLU CG . 15404 1 519 . 1 1 50 50 GLU N N 15 114.635 0.3 . 1 . . . . . 50 GLU N . 15404 1 520 . 1 1 51 51 LEU H H 1 8.288 0.02 . 1 . . . . . 51 LEU HN . 15404 1 521 . 1 1 51 51 LEU HA H 1 4.171 0.02 . 1 . . . . . 51 LEU HA . 15404 1 522 . 1 1 51 51 LEU HB2 H 1 1.705 0.02 . 2 . . . . . 51 LEU HB2 . 15404 1 523 . 1 1 51 51 LEU HB3 H 1 2.113 0.02 . 2 . . . . . 51 LEU HB3 . 15404 1 524 . 1 1 51 51 LEU HD11 H 1 0.903 0.02 . 2 . . . . . 51 LEU HD12 . 15404 1 525 . 1 1 51 51 LEU HD12 H 1 0.903 0.02 . 2 . . . . . 51 LEU HD12 . 15404 1 526 . 1 1 51 51 LEU HD13 H 1 0.903 0.02 . 2 . . . . . 51 LEU HD12 . 15404 1 527 . 1 1 51 51 LEU HD21 H 1 0.924 0.02 . 2 . . . . . 51 LEU HD22 . 15404 1 528 . 1 1 51 51 LEU HD22 H 1 0.924 0.02 . 2 . . . . . 51 LEU HD22 . 15404 1 529 . 1 1 51 51 LEU HD23 H 1 0.924 0.02 . 2 . . . . . 51 LEU HD22 . 15404 1 530 . 1 1 51 51 LEU HG H 1 1.449 0.02 . 1 . . . . . 51 LEU HG . 15404 1 531 . 1 1 51 51 LEU C C 13 179.764 0.4 . 1 . . . . . 51 LEU C . 15404 1 532 . 1 1 51 51 LEU CA C 13 55.683 0.4 . 1 . . . . . 51 LEU CA . 15404 1 533 . 1 1 51 51 LEU CB C 13 38.245 0.4 . 1 . . . . . 51 LEU CB . 15404 1 534 . 1 1 51 51 LEU CD1 C 13 22.880 0.4 . 1 . . . . . 51 LEU CD1 . 15404 1 535 . 1 1 51 51 LEU CD2 C 13 25.352 0.4 . 1 . . . . . 51 LEU CD2 . 15404 1 536 . 1 1 51 51 LEU CG C 13 27.307 0.4 . 1 . . . . . 51 LEU CG . 15404 1 537 . 1 1 51 51 LEU N N 15 116.444 0.3 . 1 . . . . . 51 LEU N . 15404 1 538 . 1 1 52 52 GLY H H 1 7.687 0.02 . 1 . . . . . 52 GLY HN . 15404 1 539 . 1 1 52 52 GLY HA2 H 1 3.891 0.02 . 2 . . . . . 52 GLY HA2 . 15404 1 540 . 1 1 52 52 GLY C C 13 179.983 0.4 . 1 . . . . . 52 GLY C . 15404 1 541 . 1 1 52 52 GLY CA C 13 45.922 0.4 . 1 . . . . . 52 GLY CA . 15404 1 542 . 1 1 52 52 GLY N N 15 100.893 0.3 . 1 . . . . . 52 GLY N . 15404 1 543 . 1 1 53 53 LEU H H 1 7.818 0.02 . 1 . . . . . 53 LEU HN . 15404 1 544 . 1 1 53 53 LEU HA H 1 4.183 0.02 . 1 . . . . . 53 LEU HA . 15404 1 545 . 1 1 53 53 LEU HB2 H 1 1.634 0.02 . 2 . . . . . 53 LEU HB2 . 15404 1 546 . 1 1 53 53 LEU HB3 H 1 1.890 0.02 . 2 . . . . . 53 LEU HB3 . 15404 1 547 . 1 1 53 53 LEU HD11 H 1 0.940 0.02 . 2 . . . . . 53 LEU HD12 . 15404 1 548 . 1 1 53 53 LEU HD12 H 1 0.940 0.02 . 2 . . . . . 53 LEU HD12 . 15404 1 549 . 1 1 53 53 LEU HD13 H 1 0.940 0.02 . 2 . . . . . 53 LEU HD12 . 15404 1 550 . 1 1 53 53 LEU HD21 H 1 0.964 0.02 . 2 . . . . . 53 LEU HD22 . 15404 1 551 . 1 1 53 53 LEU HD22 H 1 0.964 0.02 . 2 . . . . . 53 LEU HD22 . 15404 1 552 . 1 1 53 53 LEU HD23 H 1 0.964 0.02 . 2 . . . . . 53 LEU HD22 . 15404 1 553 . 1 1 53 53 LEU HG H 1 1.720 0.02 . 1 . . . . . 53 LEU HG . 15404 1 554 . 1 1 53 53 LEU C C 13 180.531 0.4 . 1 . . . . . 53 LEU C . 15404 1 555 . 1 1 53 53 LEU CA C 13 56.255 0.4 . 1 . . . . . 53 LEU CA . 15404 1 556 . 1 1 53 53 LEU CB C 13 41.550 0.4 . 1 . . . . . 53 LEU CB . 15404 1 557 . 1 1 53 53 LEU CD1 C 13 22.400 0.4 . 1 . . . . . 53 LEU CD1 . 15404 1 558 . 1 1 53 53 LEU CD2 C 13 25.092 0.4 . 1 . . . . . 53 LEU CD2 . 15404 1 559 . 1 1 53 53 LEU CG C 13 26.700 0.4 . 1 . . . . . 53 LEU CG . 15404 1 560 . 1 1 53 53 LEU N N 15 120.918 0.3 . 1 . . . . . 53 LEU N . 15404 1 561 . 1 1 54 54 ASP H H 1 8.089 0.02 . 1 . . . . . 54 ASP HN . 15404 1 562 . 1 1 54 54 ASP HA H 1 4.612 0.02 . 1 . . . . . 54 ASP HA . 15404 1 563 . 1 1 54 54 ASP HB2 H 1 1.992 0.02 . 2 . . . . . 54 ASP HB2 . 15404 1 564 . 1 1 54 54 ASP HB3 H 1 3.202 0.02 . 2 . . . . . 54 ASP HB3 . 15404 1 565 . 1 1 54 54 ASP C C 13 182.057 0.4 . 1 . . . . . 54 ASP C . 15404 1 566 . 1 1 54 54 ASP CA C 13 52.271 0.4 . 1 . . . . . 54 ASP CA . 15404 1 567 . 1 1 54 54 ASP CB C 13 42.007 0.4 . 1 . . . . . 54 ASP CB . 15404 1 568 . 1 1 54 54 ASP N N 15 120.648 0.3 . 1 . . . . . 54 ASP N . 15404 1 569 . 1 1 55 55 VAL H H 1 8.558 0.02 . 1 . . . . . 55 VAL HN . 15404 1 570 . 1 1 55 55 VAL HA H 1 3.423 0.02 . 1 . . . . . 55 VAL HA . 15404 1 571 . 1 1 55 55 VAL HB H 1 2.122 0.02 . 1 . . . . . 55 VAL HB . 15404 1 572 . 1 1 55 55 VAL HG21 H 1 0.984 0.02 . 2 . . . . . 55 VAL HG22 . 15404 1 573 . 1 1 55 55 VAL HG22 H 1 0.984 0.02 . 2 . . . . . 55 VAL HG22 . 15404 1 574 . 1 1 55 55 VAL HG23 H 1 0.984 0.02 . 2 . . . . . 55 VAL HG22 . 15404 1 575 . 1 1 55 55 VAL CA C 13 67.260 0.4 . 1 . . . . . 55 VAL CA . 15404 1 576 . 1 1 55 55 VAL CB C 13 28.883 0.4 . 1 . . . . . 55 VAL CB . 15404 1 577 . 1 1 55 55 VAL CG2 C 13 22.067 0.4 . 1 . . . . . 55 VAL CG2 . 15404 1 578 . 1 1 55 55 VAL N N 15 125.908 0.3 . 1 . . . . . 55 VAL N . 15404 1 579 . 1 1 57 57 LEU H H 1 7.504 0.02 . 1 . . . . . 57 LEU HN . 15404 1 580 . 1 1 57 57 LEU HA H 1 3.843 0.02 . 1 . . . . . 57 LEU HA . 15404 1 581 . 1 1 57 57 LEU HB2 H 1 1.741 0.02 . 2 . . . . . 57 LEU HB2 . 15404 1 582 . 1 1 57 57 LEU HB3 H 1 0.837 0.02 . 1 . . . . . 57 LEU HB3 . 15404 1 583 . 1 1 57 57 LEU HD11 H 1 0.458 0.02 . 2 . . . . . 57 LEU HD12 . 15404 1 584 . 1 1 57 57 LEU HD12 H 1 0.458 0.02 . 2 . . . . . 57 LEU HD12 . 15404 1 585 . 1 1 57 57 LEU HD13 H 1 0.458 0.02 . 2 . . . . . 57 LEU HD12 . 15404 1 586 . 1 1 57 57 LEU HD21 H 1 0.489 0.02 . 2 . . . . . 57 LEU HD22 . 15404 1 587 . 1 1 57 57 LEU HD22 H 1 0.489 0.02 . 2 . . . . . 57 LEU HD22 . 15404 1 588 . 1 1 57 57 LEU HD23 H 1 0.489 0.02 . 2 . . . . . 57 LEU HD22 . 15404 1 589 . 1 1 57 57 LEU HG H 1 1.550 0.02 . 1 . . . . . 57 LEU HG . 15404 1 590 . 1 1 57 57 LEU C C 13 178.296 0.4 . 1 . . . . . 57 LEU C . 15404 1 591 . 1 1 57 57 LEU CA C 13 57.264 0.4 . 1 . . . . . 57 LEU CA . 15404 1 592 . 1 1 57 57 LEU CB C 13 40.976 0.4 . 1 . . . . . 57 LEU CB . 15404 1 593 . 1 1 57 57 LEU CD1 C 13 25.669 0.4 . 1 . . . . . 57 LEU CD1 . 15404 1 594 . 1 1 57 57 LEU CD2 C 13 22.796 0.4 . 1 . . . . . 57 LEU CD2 . 15404 1 595 . 1 1 57 57 LEU CG C 13 26.175 0.4 . 1 . . . . . 57 LEU CG . 15404 1 596 . 1 1 57 57 LEU N N 15 113.428 0.3 . 1 . . . . . 57 LEU N . 15404 1 597 . 1 1 58 58 ASP H H 1 8.110 0.02 . 1 . . . . . 58 ASP HN . 15404 1 598 . 1 1 58 58 ASP HA H 1 3.496 0.02 . 1 . . . . . 58 ASP HA . 15404 1 599 . 1 1 58 58 ASP HB2 H 1 2.285 0.02 . 2 . . . . . 58 ASP HB2 . 15404 1 600 . 1 1 58 58 ASP HB3 H 1 0.798 0.02 . 2 . . . . . 58 ASP HB3 . 15404 1 601 . 1 1 58 58 ASP C C 13 179.495 0.4 . 1 . . . . . 58 ASP C . 15404 1 602 . 1 1 58 58 ASP CA C 13 56.255 0.4 . 1 . . . . . 58 ASP CA . 15404 1 603 . 1 1 58 58 ASP CB C 13 34.346 0.4 . 1 . . . . . 58 ASP CB . 15404 1 604 . 1 1 58 58 ASP N N 15 120.680 0.3 . 1 . . . . . 58 ASP N . 15404 1 605 . 1 1 59 59 LEU H H 1 8.053 0.02 . 1 . . . . . 59 LEU HN . 15404 1 606 . 1 1 59 59 LEU HA H 1 3.369 0.02 . 1 . . . . . 59 LEU HA . 15404 1 607 . 1 1 59 59 LEU HB2 H 1 0.151 0.02 . 2 . . . . . 59 LEU HB2 . 15404 1 608 . 1 1 59 59 LEU HB3 H 1 1.402 0.02 . 2 . . . . . 59 LEU HB3 . 15404 1 609 . 1 1 59 59 LEU HD11 H 1 -0.684 0.02 . 2 . . . . . 59 LEU HD12 . 15404 1 610 . 1 1 59 59 LEU HD12 H 1 -0.684 0.02 . 2 . . . . . 59 LEU HD12 . 15404 1 611 . 1 1 59 59 LEU HD13 H 1 -0.684 0.02 . 2 . . . . . 59 LEU HD12 . 15404 1 612 . 1 1 59 59 LEU HD21 H 1 0.095 0.02 . 2 . . . . . 59 LEU HD22 . 15404 1 613 . 1 1 59 59 LEU HD22 H 1 0.095 0.02 . 2 . . . . . 59 LEU HD22 . 15404 1 614 . 1 1 59 59 LEU HD23 H 1 0.095 0.02 . 2 . . . . . 59 LEU HD22 . 15404 1 615 . 1 1 59 59 LEU HG H 1 0.790 0.02 . 1 . . . . . 59 LEU HG . 15404 1 616 . 1 1 59 59 LEU C C 13 178.732 0.4 . 1 . . . . . 59 LEU C . 15404 1 617 . 1 1 59 59 LEU CA C 13 57.509 0.4 . 1 . . . . . 59 LEU CA . 15404 1 618 . 1 1 59 59 LEU CB C 13 41.649 0.4 . 1 . . . . . 59 LEU CB . 15404 1 619 . 1 1 59 59 LEU CD1 C 13 20.991 0.4 . 1 . . . . . 59 LEU CD1 . 15404 1 620 . 1 1 59 59 LEU CD2 C 13 24.839 0.4 . 1 . . . . . 59 LEU CD2 . 15404 1 621 . 1 1 59 59 LEU CG C 13 26.035 0.4 . 1 . . . . . 59 LEU CG . 15404 1 622 . 1 1 59 59 LEU N N 15 119.771 0.3 . 1 . . . . . 59 LEU N . 15404 1 623 . 1 1 60 60 ALA H H 1 7.647 0.02 . 1 . . . . . 60 ALA HN . 15404 1 624 . 1 1 60 60 ALA HA H 1 4.217 0.02 . 1 . . . . . 60 ALA HA . 15404 1 625 . 1 1 60 60 ALA HB1 H 1 1.231 0.02 . 1 . . . . . 60 ALA HB2 . 15404 1 626 . 1 1 60 60 ALA HB2 H 1 1.231 0.02 . 1 . . . . . 60 ALA HB2 . 15404 1 627 . 1 1 60 60 ALA HB3 H 1 1.231 0.02 . 1 . . . . . 60 ALA HB2 . 15404 1 628 . 1 1 60 60 ALA CA C 13 54.333 0.4 . 1 . . . . . 60 ALA CA . 15404 1 629 . 1 1 60 60 ALA CB C 13 16.556 0.4 . 1 . . . . . 60 ALA CB . 15404 1 630 . 1 1 60 60 ALA N N 15 118.698 0.3 . 1 . . . . . 60 ALA N . 15404 1 631 . 1 1 61 61 CYS H H 1 8.744 0.02 . 1 . . . . . 61 CYS HN . 15404 1 632 . 1 1 61 61 CYS HA H 1 4.175 0.02 . 1 . . . . . 61 CYS HA . 15404 1 633 . 1 1 61 61 CYS HB2 H 1 2.836 0.02 . 2 . . . . . 61 CYS HB2 . 15404 1 634 . 1 1 61 61 CYS HB3 H 1 2.720 0.02 . 2 . . . . . 61 CYS HB3 . 15404 1 635 . 1 1 61 61 CYS CA C 13 57.860 0.4 . 1 . . . . . 61 CYS CA . 15404 1 636 . 1 1 61 61 CYS CB C 13 37.387 0.4 . 1 . . . . . 61 CYS CB . 15404 1 637 . 1 1 61 61 CYS N N 15 114.590 0.3 . 1 . . . . . 61 CYS N . 15404 1 638 . 1 1 62 62 ALA H H 1 9.035 0.02 . 1 . . . . . 62 ALA HN . 15404 1 639 . 1 1 62 62 ALA HA H 1 3.932 0.02 . 1 . . . . . 62 ALA HA . 15404 1 640 . 1 1 62 62 ALA HB1 H 1 1.488 0.02 . 1 . . . . . 62 ALA HB2 . 15404 1 641 . 1 1 62 62 ALA HB2 H 1 1.488 0.02 . 1 . . . . . 62 ALA HB2 . 15404 1 642 . 1 1 62 62 ALA HB3 H 1 1.488 0.02 . 1 . . . . . 62 ALA HB2 . 15404 1 643 . 1 1 62 62 ALA C C 13 176.575 0.4 . 1 . . . . . 62 ALA C . 15404 1 644 . 1 1 62 62 ALA CA C 13 55.863 0.4 . 1 . . . . . 62 ALA CA . 15404 1 645 . 1 1 62 62 ALA CB C 13 19.934 0.4 . 1 . . . . . 62 ALA CB . 15404 1 646 . 1 1 62 62 ALA N N 15 124.412 0.3 . 1 . . . . . 62 ALA N . 15404 1 647 . 1 1 63 63 ALA H H 1 8.420 0.02 . 1 . . . . . 63 ALA HN . 15404 1 648 . 1 1 63 63 ALA HA H 1 4.508 0.02 . 1 . . . . . 63 ALA HA . 15404 1 649 . 1 1 63 63 ALA HB1 H 1 1.835 0.02 . 1 . . . . . 63 ALA HB2 . 15404 1 650 . 1 1 63 63 ALA HB2 H 1 1.835 0.02 . 1 . . . . . 63 ALA HB2 . 15404 1 651 . 1 1 63 63 ALA HB3 H 1 1.835 0.02 . 1 . . . . . 63 ALA HB2 . 15404 1 652 . 1 1 63 63 ALA C C 13 178.016 0.4 . 1 . . . . . 63 ALA C . 15404 1 653 . 1 1 63 63 ALA CA C 13 54.487 0.4 . 1 . . . . . 63 ALA CA . 15404 1 654 . 1 1 63 63 ALA CB C 13 19.618 0.4 . 1 . . . . . 63 ALA CB . 15404 1 655 . 1 1 63 63 ALA N N 15 117.710 0.3 . 1 . . . . . 63 ALA N . 15404 1 656 . 1 1 64 64 THR H H 1 8.029 0.02 . 1 . . . . . 64 THR HN . 15404 1 657 . 1 1 64 64 THR HA H 1 4.617 0.02 . 1 . . . . . 64 THR HA . 15404 1 658 . 1 1 64 64 THR HB H 1 4.186 0.02 . 1 . . . . . 64 THR HB . 15404 1 659 . 1 1 64 64 THR HG1 H 1 6.070 0.02 . 1 . . . . . 64 THR HG1 . 15404 1 660 . 1 1 64 64 THR HG21 H 1 1.529 0.02 . 1 . . . . . 64 THR HG21 . 15404 1 661 . 1 1 64 64 THR HG22 H 1 1.529 0.02 . 1 . . . . . 64 THR HG21 . 15404 1 662 . 1 1 64 64 THR HG23 H 1 1.529 0.02 . 1 . . . . . 64 THR HG21 . 15404 1 663 . 1 1 64 64 THR C C 13 181.940 0.4 . 1 . . . . . 64 THR C . 15404 1 664 . 1 1 64 64 THR CA C 13 61.956 0.4 . 1 . . . . . 64 THR CA . 15404 1 665 . 1 1 64 64 THR CB C 13 71.420 0.4 . 1 . . . . . 64 THR CB . 15404 1 666 . 1 1 64 64 THR CG2 C 13 20.892 0.4 . 1 . . . . . 64 THR CG2 . 15404 1 667 . 1 1 64 64 THR N N 15 106.112 0.3 . 1 . . . . . 64 THR N . 15404 1 668 . 1 1 65 65 ALA H H 1 7.492 0.02 . 1 . . . . . 65 ALA HN . 15404 1 669 . 1 1 65 65 ALA HA H 1 4.673 0.02 . 1 . . . . . 65 ALA HA . 15404 1 670 . 1 1 65 65 ALA HB1 H 1 1.526 0.02 . 1 . . . . . 65 ALA HB2 . 15404 1 671 . 1 1 65 65 ALA HB2 H 1 1.526 0.02 . 1 . . . . . 65 ALA HB2 . 15404 1 672 . 1 1 65 65 ALA HB3 H 1 1.526 0.02 . 1 . . . . . 65 ALA HB2 . 15404 1 673 . 1 1 65 65 ALA C C 13 178.460 0.4 . 1 . . . . . 65 ALA C . 15404 1 674 . 1 1 65 65 ALA CA C 13 51.526 0.4 . 1 . . . . . 65 ALA CA . 15404 1 675 . 1 1 65 65 ALA CB C 13 21.233 0.4 . 1 . . . . . 65 ALA CB . 15404 1 676 . 1 1 65 65 ALA N N 15 124.584 0.3 . 1 . . . . . 65 ALA N . 15404 1 677 . 1 1 66 66 THR H H 1 8.724 0.02 . 1 . . . . . 66 THR HN . 15404 1 678 . 1 1 66 66 THR HA H 1 4.228 0.02 . 1 . . . . . 66 THR HA . 15404 1 679 . 1 1 66 66 THR HB H 1 4.124 0.02 . 1 . . . . . 66 THR HB . 15404 1 680 . 1 1 66 66 THR C C 13 181.234 0.4 . 1 . . . . . 66 THR C . 15404 1 681 . 1 1 66 66 THR CA C 13 64.630 0.4 . 1 . . . . . 66 THR CA . 15404 1 682 . 1 1 66 66 THR CB C 13 68.923 0.4 . 1 . . . . . 66 THR CB . 15404 1 683 . 1 1 66 66 THR N N 15 114.638 0.3 . 1 . . . . . 66 THR N . 15404 1 684 . 1 1 67 67 SER H H 1 7.700 0.02 . 1 . . . . . 67 SER HN . 15404 1 685 . 1 1 67 67 SER HA H 1 4.602 0.02 . 1 . . . . . 67 SER HA . 15404 1 686 . 1 1 67 67 SER HB2 H 1 3.585 0.02 . 2 . . . . . 67 SER HB2 . 15404 1 687 . 1 1 67 67 SER HB3 H 1 3.807 0.02 . 2 . . . . . 67 SER HB3 . 15404 1 688 . 1 1 67 67 SER C C 13 182.487 0.4 . 1 . . . . . 67 SER C . 15404 1 689 . 1 1 67 67 SER CA C 13 57.158 0.4 . 1 . . . . . 67 SER CA . 15404 1 690 . 1 1 67 67 SER CB C 13 64.150 0.4 . 1 . . . . . 67 SER CB . 15404 1 691 . 1 1 67 67 SER N N 15 112.246 0.3 . 1 . . . . . 67 SER N . 15404 1 692 . 1 1 68 68 SER H H 1 8.562 0.02 . 1 . . . . . 68 SER HN . 15404 1 693 . 1 1 68 68 SER HA H 1 4.388 0.02 . 1 . . . . . 68 SER HA . 15404 1 694 . 1 1 68 68 SER HB2 H 1 3.621 0.02 . 2 . . . . . 68 SER HB2 . 15404 1 695 . 1 1 68 68 SER HB3 H 1 4.030 0.02 . 2 . . . . . 68 SER HB3 . 15404 1 696 . 1 1 68 68 SER C C 13 182.879 0.4 . 1 . . . . . 68 SER C . 15404 1 697 . 1 1 68 68 SER CA C 13 57.428 0.4 . 1 . . . . . 68 SER CA . 15404 1 698 . 1 1 68 68 SER CB C 13 63.955 0.4 . 1 . . . . . 68 SER CB . 15404 1 699 . 1 1 68 68 SER N N 15 117.388 0.3 . 1 . . . . . 68 SER N . 15404 1 700 . 1 1 69 69 ALA H H 1 7.545 0.02 . 1 . . . . . 69 ALA HN . 15404 1 701 . 1 1 69 69 ALA HA H 1 3.621 0.02 . 1 . . . . . 69 ALA HA . 15404 1 702 . 1 1 69 69 ALA HB1 H 1 0.436 0.02 . 1 . . . . . 69 ALA HB2 . 15404 1 703 . 1 1 69 69 ALA HB2 H 1 0.436 0.02 . 1 . . . . . 69 ALA HB2 . 15404 1 704 . 1 1 69 69 ALA HB3 H 1 0.436 0.02 . 1 . . . . . 69 ALA HB2 . 15404 1 705 . 1 1 69 69 ALA C C 13 179.104 0.4 . 1 . . . . . 69 ALA C . 15404 1 706 . 1 1 69 69 ALA CA C 13 50.670 0.4 . 1 . . . . . 69 ALA CA . 15404 1 707 . 1 1 69 69 ALA CB C 13 16.340 0.4 . 1 . . . . . 69 ALA CB . 15404 1 708 . 1 1 69 69 ALA N N 15 124.797 0.3 . 1 . . . . . 69 ALA N . 15404 1 709 . 1 1 70 70 THR H H 1 7.676 0.02 . 1 . . . . . 70 THR HN . 15404 1 710 . 1 1 70 70 THR HA H 1 4.489 0.02 . 1 . . . . . 70 THR HA . 15404 1 711 . 1 1 70 70 THR HB H 1 4.534 0.02 . 1 . . . . . 70 THR HB . 15404 1 712 . 1 1 70 70 THR HG1 H 1 5.141 0.02 . 1 . . . . . 70 THR HG1 . 15404 1 713 . 1 1 70 70 THR HG21 H 1 1.040 0.02 . 1 . . . . . 70 THR HG21 . 15404 1 714 . 1 1 70 70 THR HG22 H 1 1.040 0.02 . 1 . . . . . 70 THR HG21 . 15404 1 715 . 1 1 70 70 THR HG23 H 1 1.040 0.02 . 1 . . . . . 70 THR HG21 . 15404 1 716 . 1 1 70 70 THR C C 13 178.996 0.4 . 1 . . . . . 70 THR C . 15404 1 717 . 1 1 70 70 THR CA C 13 59.326 0.4 . 1 . . . . . 70 THR CA . 15404 1 718 . 1 1 70 70 THR CB C 13 70.388 0.4 . 1 . . . . . 70 THR CB . 15404 1 719 . 1 1 70 70 THR CG2 C 13 21.572 0.4 . 1 . . . . . 70 THR CG2 . 15404 1 720 . 1 1 70 70 THR N N 15 109.686 0.3 . 1 . . . . . 70 THR N . 15404 1 721 . 1 1 71 71 GLU H H 1 9.275 0.02 . 1 . . . . . 71 GLU HN . 15404 1 722 . 1 1 71 71 GLU HA H 1 4.237 0.02 . 1 . . . . . 71 GLU HA . 15404 1 723 . 1 1 71 71 GLU HB2 H 1 2.153 0.02 . 2 . . . . . 71 GLU HB2 . 15404 1 724 . 1 1 71 71 GLU HB3 H 1 2.106 0.02 . 2 . . . . . 71 GLU HB3 . 15404 1 725 . 1 1 71 71 GLU HG3 H 1 2.398 0.02 . 2 . . . . . 71 GLU HG3 . 15404 1 726 . 1 1 71 71 GLU C C 13 176.452 0.4 . 1 . . . . . 71 GLU C . 15404 1 727 . 1 1 71 71 GLU CA C 13 60.336 0.4 . 1 . . . . . 71 GLU CA . 15404 1 728 . 1 1 71 71 GLU CB C 13 31.921 0.4 . 1 . . . . . 71 GLU CB . 15404 1 729 . 1 1 71 71 GLU CG C 13 40.196 0.4 . 1 . . . . . 71 GLU CG . 15404 1 730 . 1 1 71 71 GLU N N 15 124.700 0.3 . 1 . . . . . 71 GLU N . 15404 1 731 . 1 1 72 72 ALA H H 1 8.597 0.02 . 1 . . . . . 72 ALA HN . 15404 1 732 . 1 1 72 72 ALA HA H 1 4.192 0.02 . 1 . . . . . 72 ALA HA . 15404 1 733 . 1 1 72 72 ALA HB1 H 1 1.332 0.02 . 1 . . . . . 72 ALA HB2 . 15404 1 734 . 1 1 72 72 ALA HB2 H 1 1.332 0.02 . 1 . . . . . 72 ALA HB2 . 15404 1 735 . 1 1 72 72 ALA HB3 H 1 1.332 0.02 . 1 . . . . . 72 ALA HB2 . 15404 1 736 . 1 1 72 72 ALA CA C 13 53.840 0.4 . 1 . . . . . 72 ALA CA . 15404 1 737 . 1 1 72 72 ALA CB C 13 18.625 0.4 . 1 . . . . . 72 ALA CB . 15404 1 738 . 1 1 72 72 ALA N N 15 118.781 0.3 . 1 . . . . . 72 ALA N . 15404 1 739 . 1 1 73 73 CYS H H 1 7.589 0.02 . 1 . . . . . 73 CYS HN . 15404 1 740 . 1 1 73 73 CYS HA H 1 4.232 0.02 . 1 . . . . . 73 CYS HA . 15404 1 741 . 1 1 73 73 CYS HB2 H 1 3.360 0.02 . 2 . . . . . 73 CYS HB2 . 15404 1 742 . 1 1 73 73 CYS HB3 H 1 3.190 0.02 . 2 . . . . . 73 CYS HB3 . 15404 1 743 . 1 1 73 73 CYS CA C 13 55.194 0.4 . 1 . . . . . 73 CYS CA . 15404 1 744 . 1 1 73 73 CYS CB C 13 43.230 0.4 . 1 . . . . . 73 CYS CB . 15404 1 745 . 1 1 73 73 CYS N N 15 109.660 0.3 . 1 . . . . . 73 CYS N . 15404 1 746 . 1 1 74 74 LYS H H 1 7.690 0.02 . 1 . . . . . 74 LYS HN . 15404 1 747 . 1 1 74 74 LYS HA H 1 2.553 0.02 . 1 . . . . . 74 LYS HA . 15404 1 748 . 1 1 74 74 LYS HB2 H 1 1.240 0.02 . 2 . . . . . 74 LYS HB2 . 15404 1 749 . 1 1 74 74 LYS HB3 H 1 1.554 0.02 . 2 . . . . . 74 LYS HB3 . 15404 1 750 . 1 1 74 74 LYS HD2 H 1 0.655 0.02 . 2 . . . . . 74 LYS HD2 . 15404 1 751 . 1 1 74 74 LYS HD3 H 1 0.908 0.02 . 2 . . . . . 74 LYS HD3 . 15404 1 752 . 1 1 74 74 LYS HE2 H 1 2.580 0.02 . 2 . . . . . 74 LYS HE2 . 15404 1 753 . 1 1 74 74 LYS HE3 H 1 2.507 0.02 . 2 . . . . . 74 LYS HE3 . 15404 1 754 . 1 1 74 74 LYS HG2 H 1 0.132 0.02 . 2 . . . . . 74 LYS HG2 . 15404 1 755 . 1 1 74 74 LYS HG3 H 1 0.749 0.02 . 2 . . . . . 74 LYS HG3 . 15404 1 756 . 1 1 74 74 LYS C C 13 179.708 0.4 . 1 . . . . . 74 LYS C . 15404 1 757 . 1 1 74 74 LYS CA C 13 58.114 0.4 . 1 . . . . . 74 LYS CA . 15404 1 758 . 1 1 74 74 LYS CB C 13 31.713 0.4 . 1 . . . . . 74 LYS CB . 15404 1 759 . 1 1 74 74 LYS CD C 13 28.085 0.4 . 1 . . . . . 74 LYS CD . 15404 1 760 . 1 1 74 74 LYS CE C 13 41.970 0.4 . 1 . . . . . 74 LYS CE . 15404 1 761 . 1 1 74 74 LYS CG C 13 23.909 0.4 . 1 . . . . . 74 LYS CG . 15404 1 762 . 1 1 74 74 LYS N N 15 128.693 0.3 . 1 . . . . . 74 LYS N . 15404 1 763 . 1 1 75 75 GLY H H 1 8.914 0.02 . 1 . . . . . 75 GLY HN . 15404 1 764 . 1 1 75 75 GLY HA2 H 1 4.021 0.02 . 2 . . . . . 75 GLY HA1 . 15404 1 765 . 1 1 75 75 GLY HA3 H 1 3.943 0.02 . 2 . . . . . 75 GLY HA2 . 15404 1 766 . 1 1 75 75 GLY CA C 13 46.988 0.4 . 1 . . . . . 75 GLY CA . 15404 1 767 . 1 1 75 75 GLY N N 15 117.812 0.3 . 1 . . . . . 75 GLY N . 15404 1 768 . 1 1 76 76 CYS H H 1 7.450 0.02 . 1 . . . . . 76 CYS HN . 15404 1 769 . 1 1 76 76 CYS HA H 1 4.120 0.02 . 1 . . . . . 76 CYS HA . 15404 1 770 . 1 1 76 76 CYS HB2 H 1 3.190 0.02 . 2 . . . . . 76 CYS HB2 . 15404 1 771 . 1 1 76 76 CYS HB3 H 1 3.330 0.02 . 2 . . . . . 76 CYS HB3 . 15404 1 772 . 1 1 76 76 CYS CA C 13 54.730 0.4 . 1 . . . . . 76 CYS CA . 15404 1 773 . 1 1 76 76 CYS CB C 13 42.810 0.4 . 1 . . . . . 76 CYS CB . 15404 1 774 . 1 1 76 76 CYS N N 15 114.003 0.3 . 1 . . . . . 76 CYS N . 15404 1 775 . 1 1 77 77 LEU H H 1 7.297 0.02 . 1 . . . . . 77 LEU HN . 15404 1 776 . 1 1 77 77 LEU HA H 1 4.402 0.02 . 1 . . . . . 77 LEU HA . 15404 1 777 . 1 1 77 77 LEU HB2 H 1 1.487 0.02 . 2 . . . . . 77 LEU HB2 . 15404 1 778 . 1 1 77 77 LEU HB3 H 1 1.397 0.02 . 2 . . . . . 77 LEU HB3 . 15404 1 779 . 1 1 77 77 LEU HD11 H 1 0.172 0.02 . 2 . . . . . 77 LEU HD12 . 15404 1 780 . 1 1 77 77 LEU HD12 H 1 0.172 0.02 . 2 . . . . . 77 LEU HD12 . 15404 1 781 . 1 1 77 77 LEU HD13 H 1 0.172 0.02 . 2 . . . . . 77 LEU HD12 . 15404 1 782 . 1 1 77 77 LEU HD21 H 1 0.844 0.02 . 2 . . . . . 77 LEU HD22 . 15404 1 783 . 1 1 77 77 LEU HD22 H 1 0.844 0.02 . 2 . . . . . 77 LEU HD22 . 15404 1 784 . 1 1 77 77 LEU HD23 H 1 0.844 0.02 . 2 . . . . . 77 LEU HD22 . 15404 1 785 . 1 1 77 77 LEU HG H 1 1.331 0.02 . 1 . . . . . 77 LEU HG . 15404 1 786 . 1 1 77 77 LEU C C 13 181.827 0.4 . 1 . . . . . 77 LEU C . 15404 1 787 . 1 1 77 77 LEU CA C 13 53.418 0.4 . 1 . . . . . 77 LEU CA . 15404 1 788 . 1 1 77 77 LEU CB C 13 45.518 0.4 . 1 . . . . . 77 LEU CB . 15404 1 789 . 1 1 77 77 LEU CD1 C 13 26.842 0.4 . 1 . . . . . 77 LEU CD1 . 15404 1 790 . 1 1 77 77 LEU CD2 C 13 22.272 0.4 . 1 . . . . . 77 LEU CD2 . 15404 1 791 . 1 1 77 77 LEU CG C 13 26.700 0.4 . 1 . . . . . 77 LEU CG . 15404 1 792 . 1 1 77 77 LEU N N 15 109.173 0.3 . 1 . . . . . 77 LEU N . 15404 1 793 . 1 1 78 78 TRP H H 1 7.453 0.02 . 1 . . . . . 78 TRP HN . 15404 1 794 . 1 1 78 78 TRP HA H 1 4.246 0.02 . 1 . . . . . 78 TRP HA . 15404 1 795 . 1 1 78 78 TRP HB2 H 1 3.201 0.02 . 2 . . . . . 78 TRP HB2 . 15404 1 796 . 1 1 78 78 TRP HB3 H 1 3.405 0.02 . 2 . . . . . 78 TRP HB3 . 15404 1 797 . 1 1 78 78 TRP HD1 H 1 6.832 0.02 . 1 . . . . . 78 TRP HD1 . 15404 1 798 . 1 1 78 78 TRP HE1 H 1 10.052 0.02 . 1 . . . . . 78 TRP HE1 . 15404 1 799 . 1 1 78 78 TRP HE3 H 1 7.081 0.02 . 4 . . . . . 78 TRP HE3 . 15404 1 800 . 1 1 78 78 TRP HH2 H 1 7.175 0.02 . 1 . . . . . 78 TRP HH2 . 15404 1 801 . 1 1 78 78 TRP HZ2 H 1 7.696 0.02 . 4 . . . . . 78 TRP HZ2 . 15404 1 802 . 1 1 78 78 TRP HZ3 H 1 7.119 0.02 . 4 . . . . . 78 TRP HZ3 . 15404 1 803 . 1 1 78 78 TRP CA C 13 57.066 0.4 . 1 . . . . . 78 TRP CA . 15404 1 804 . 1 1 78 78 TRP CB C 13 28.044 0.4 . 1 . . . . . 78 TRP CB . 15404 1 805 . 1 1 78 78 TRP CD1 C 13 119.273 0.4 . 1 . . . . . 78 TRP CD1 . 15404 1 806 . 1 1 78 78 TRP CE3 C 13 107.679 0.4 . 1 . . . . . 78 TRP CE3 . 15404 1 807 . 1 1 78 78 TRP CH2 C 13 118.150 0.4 . 1 . . . . . 78 TRP CH2 . 15404 1 808 . 1 1 78 78 TRP CZ2 C 13 115.014 0.4 . 1 . . . . . 78 TRP CZ2 . 15404 1 809 . 1 1 78 78 TRP CZ3 C 13 115.059 0.4 . 1 . . . . . 78 TRP CZ3 . 15404 1 810 . 1 1 78 78 TRP N N 15 119.333 0.3 . 1 . . . . . 78 TRP N . 15404 1 811 . 1 1 78 78 TRP NE1 N 15 127.638 0.3 . 1 . . . . . 78 TRP NE1 . 15404 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 307 15404 1 1 308 15404 1 1 309 15404 1 1 310 15404 1 2 799 15404 1 2 801 15404 1 2 802 15404 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 15404 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $CBP-normal _Coupling_constant_list.Spectrometer_frequency_1H 700 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 15 '3D HNHA' . . . 15404 1 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 1 $Felix . . 15404 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_asym_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_asym_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 4 4 SER H H 1 . . 1 1 4 4 SER HA H 1 . 7.222 . . . . . . . . . . . . . . . . 15404 1 2 3JHNHA . 1 1 5 5 VAL H H 1 . . 1 1 5 5 VAL HA H 1 . 4.161 . . . . . . . . . . . . . . . . 15404 1 3 3JHNHA . 1 1 6 6 GLY H H 1 . . 1 1 6 6 GLY HA H 1 . 3.409 . . . . . . . . . . . . . . . . 15404 1 4 3JHNHA . 1 1 8 8 ALA H H 1 . . 1 1 8 8 ALA HA H 1 . 3.623 . . . . . . . . . . . . . . . . 15404 1 5 3JHNHA . 1 1 9 9 PHE H H 1 . . 1 1 9 9 PHE HA H 1 . 3.839 . . . . . . . . . . . . . . . . 15404 1 6 3JHNHA . 1 1 10 10 ASP H H 1 . . 1 1 10 10 ASP HA H 1 . 5.586 . . . . . . . . . . . . . . . . 15404 1 7 3JHNHA . 1 1 11 11 LYS H H 1 . . 1 1 11 11 LYS HA H 1 . 3.048 . . . . . . . . . . . . . . . . 15404 1 8 3JHNHA . 1 1 12 12 TYR H H 1 . . 1 1 12 12 TYR HA H 1 . 2.728 . . . . . . . . . . . . . . . . 15404 1 9 3JHNHA . 1 1 13 13 ASN H H 1 . . 1 1 13 13 ASN HA H 1 . 3.962 . . . . . . . . . . . . . . . . 15404 1 10 3JHNHA . 1 1 14 14 GLU H H 1 . . 1 1 14 14 GLU HA H 1 . 4.259 . . . . . . . . . . . . . . . . 15404 1 11 3JHNHA . 1 1 15 15 ALA H H 1 . . 1 1 15 15 ALA HA H 1 . 3.583 . . . . . . . . . . . . . . . . 15404 1 12 3JHNHA . 1 1 16 16 VAL H H 1 . . 1 1 16 16 VAL HA H 1 . 4.335 . . . . . . . . . . . . . . . . 15404 1 13 3JHNHA . 1 1 17 17 ARG H H 1 . . 1 1 17 17 ARG HA H 1 . 3.666 . . . . . . . . . . . . . . . . 15404 1 14 3JHNHA . 1 1 18 18 VAL H H 1 . . 1 1 18 18 VAL HA H 1 . 3.273 . . . . . . . . . . . . . . . . 15404 1 15 3JHNHA . 1 1 19 19 PHE H H 1 . . 1 1 19 19 PHE HA H 1 . 3.525 . . . . . . . . . . . . . . . . 15404 1 16 3JHNHA . 1 1 20 20 THR H H 1 . . 1 1 20 20 THR HA H 1 . 3.825 . . . . . . . . . . . . . . . . 15404 1 17 3JHNHA . 1 1 21 21 GLN H H 1 . . 1 1 21 21 GLN HA H 1 . 4.659 . . . . . . . . . . . . . . . . 15404 1 18 3JHNHA . 1 1 22 22 LEU H H 1 . . 1 1 22 22 LEU HA H 1 . 4.586 . . . . . . . . . . . . . . . . 15404 1 19 3JHNHA . 1 1 23 23 SER H H 1 . . 1 1 23 23 SER HA H 1 . 4.926 . . . . . . . . . . . . . . . . 15404 1 20 3JHNHA . 1 1 25 25 ALA H H 1 . . 1 1 25 25 ALA HA H 1 . 5.529 . . . . . . . . . . . . . . . . 15404 1 21 3JHNHA . 1 1 27 27 ASN H H 1 . . 1 1 27 27 ASN HA H 1 . 7.637 . . . . . . . . . . . . . . . . 15404 1 22 3JHNHA . 1 1 28 28 CYS H H 1 . . 1 1 28 28 CYS HA H 1 . 4.343 . . . . . . . . . . . . . . . . 15404 1 23 3JHNHA . 1 1 29 29 ASP H H 1 . . 1 1 29 29 ASP HA H 1 . 9.039 . . . . . . . . . . . . . . . . 15404 1 24 3JHNHA . 1 1 30 30 TRP H H 1 . . 1 1 30 30 TRP HA H 1 . 3.336 . . . . . . . . . . . . . . . . 15404 1 25 3JHNHA . 1 1 31 31 ALA H H 1 . . 1 1 31 31 ALA HA H 1 . 3.563 . . . . . . . . . . . . . . . . 15404 1 26 3JHNHA . 1 1 32 32 ALA H H 1 . . 1 1 32 32 ALA HA H 1 . 4.942 . . . . . . . . . . . . . . . . 15404 1 27 3JHNHA . 1 1 33 33 CYS H H 1 . . 1 1 33 33 CYS HA H 1 . 2.943 . . . . . . . . . . . . . . . . 15404 1 28 3JHNHA . 1 1 34 34 LEU H H 1 . . 1 1 34 34 LEU HA H 1 . 3.081 . . . . . . . . . . . . . . . . 15404 1 29 3JHNHA . 1 1 35 35 SER H H 1 . . 1 1 35 35 SER HA H 1 . 2.793 . . . . . . . . . . . . . . . . 15404 1 30 3JHNHA . 1 1 37 37 LEU H H 1 . . 1 1 37 37 LEU HA H 1 . 5.929 . . . . . . . . . . . . . . . . 15404 1 31 3JHNHA . 1 1 38 38 SER H H 1 . . 1 1 38 38 SER HA H 1 . 6.981 . . . . . . . . . . . . . . . . 15404 1 32 3JHNHA . 1 1 39 39 ALA H H 1 . . 1 1 39 39 ALA HA H 1 . 7.476 . . . . . . . . . . . . . . . . 15404 1 33 3JHNHA . 1 1 40 40 SER H H 1 . . 1 1 40 40 SER HA H 1 . 5.774 . . . . . . . . . . . . . . . . 15404 1 34 3JHNHA . 1 1 41 41 SER H H 1 . . 1 1 41 41 SER HA H 1 . 5.600 . . . . . . . . . . . . . . . . 15404 1 35 3JHNHA . 1 1 42 42 ALA H H 1 . . 1 1 42 42 ALA HA H 1 . 3.014 . . . . . . . . . . . . . . . . 15404 1 36 3JHNHA . 1 1 43 43 ALA H H 1 . . 1 1 43 43 ALA HA H 1 . 3.366 . . . . . . . . . . . . . . . . 15404 1 37 3JHNHA . 1 1 44 44 CYS H H 1 . . 1 1 44 44 CYS HA H 1 . 5.519 . . . . . . . . . . . . . . . . 15404 1 38 3JHNHA . 1 1 45 45 ILE H H 1 . . 1 1 45 45 ILE HA H 1 . 4.174 . . . . . . . . . . . . . . . . 15404 1 39 3JHNHA . 1 1 46 46 ALA H H 1 . . 1 1 46 46 ALA HA H 1 . 5.234 . . . . . . . . . . . . . . . . 15404 1 40 3JHNHA . 1 1 47 47 ALA H H 1 . . 1 1 47 47 ALA HA H 1 . 2.531 . . . . . . . . . . . . . . . . 15404 1 41 3JHNHA . 1 1 48 48 VAL H H 1 . . 1 1 48 48 VAL HA H 1 . 4.645 . . . . . . . . . . . . . . . . 15404 1 42 3JHNHA . 1 1 51 51 LEU H H 1 . . 1 1 51 51 LEU HA H 1 . 6.632 . . . . . . . . . . . . . . . . 15404 1 43 3JHNHA . 1 1 52 52 GLY H H 1 . . 1 1 52 52 GLY HA H 1 . 5.315 . . . . . . . . . . . . . . . . 15404 1 44 3JHNHA . 1 1 54 54 ASP H H 1 . . 1 1 54 54 ASP HA H 1 . 8.303 . . . . . . . . . . . . . . . . 15404 1 45 3JHNHA . 1 1 55 55 VAL H H 1 . . 1 1 55 55 VAL HA H 1 . 2.930 . . . . . . . . . . . . . . . . 15404 1 46 3JHNHA . 1 1 57 57 LEU H H 1 . . 1 1 57 57 LEU HA H 1 . 5.546 . . . . . . . . . . . . . . . . 15404 1 47 3JHNHA . 1 1 58 58 ASP H H 1 . . 1 1 58 58 ASP HA H 1 . 3.032 . . . . . . . . . . . . . . . . 15404 1 48 3JHNHA . 1 1 59 59 LEU H H 1 . . 1 1 59 59 LEU HA H 1 . 3.593 . . . . . . . . . . . . . . . . 15404 1 49 3JHNHA . 1 1 60 60 ALA H H 1 . . 1 1 60 60 ALA HA H 1 . 3.446 . . . . . . . . . . . . . . . . 15404 1 50 3JHNHA . 1 1 61 61 CYS H H 1 . . 1 1 61 61 CYS HA H 1 . 4.593 . . . . . . . . . . . . . . . . 15404 1 51 3JHNHA . 1 1 62 62 ALA H H 1 . . 1 1 62 62 ALA HA H 1 . 3.115 . . . . . . . . . . . . . . . . 15404 1 52 3JHNHA . 1 1 63 63 ALA H H 1 . . 1 1 63 63 ALA HA H 1 . 4.015 . . . . . . . . . . . . . . . . 15404 1 53 3JHNHA . 1 1 64 64 THR H H 1 . . 1 1 64 64 THR HA H 1 . 8.378 . . . . . . . . . . . . . . . . 15404 1 54 3JHNHA . 1 1 65 65 ALA H H 1 . . 1 1 65 65 ALA HA H 1 . 5.270 . . . . . . . . . . . . . . . . 15404 1 55 3JHNHA . 1 1 66 66 THR H H 1 . . 1 1 66 66 THR HA H 1 . 4.491 . . . . . . . . . . . . . . . . 15404 1 56 3JHNHA . 1 1 67 67 SER H H 1 . . 1 1 67 67 SER HA H 1 . 5.503 . . . . . . . . . . . . . . . . 15404 1 57 3JHNHA . 1 1 68 68 SER H H 1 . . 1 1 68 68 SER HA H 1 . 5.127 . . . . . . . . . . . . . . . . 15404 1 58 3JHNHA . 1 1 69 69 ALA H H 1 . . 1 1 69 69 ALA HA H 1 . 5.393 . . . . . . . . . . . . . . . . 15404 1 59 3JHNHA . 1 1 70 70 THR H H 1 . . 1 1 70 70 THR HA H 1 . 5.537 . . . . . . . . . . . . . . . . 15404 1 60 3JHNHA . 1 1 71 71 GLU H H 1 . . 1 1 71 71 GLU HA H 1 . 3.329 . . . . . . . . . . . . . . . . 15404 1 61 3JHNHA . 1 1 72 72 ALA H H 1 . . 1 1 72 72 ALA HA H 1 . 3.836 . . . . . . . . . . . . . . . . 15404 1 62 3JHNHA . 1 1 73 73 CYS H H 1 . . 1 1 73 73 CYS HA H 1 . 5.003 . . . . . . . . . . . . . . . . 15404 1 63 3JHNHA . 1 1 74 74 LYS H H 1 . . 1 1 74 74 LYS HA H 1 . 3.908 . . . . . . . . . . . . . . . . 15404 1 64 3JHNHA . 1 1 75 75 GLY H H 1 . . 1 1 75 75 GLY HA H 1 . 7.564 . . . . . . . . . . . . . . . . 15404 1 65 3JHNHA . 1 1 76 76 CYS H H 1 . . 1 1 76 76 CYS HA H 1 . 7.383 . . . . . . . . . . . . . . . . 15404 1 66 3JHNHA . 1 1 77 77 LEU H H 1 . . 1 1 77 77 LEU HA H 1 . 9.563 . . . . . . . . . . . . . . . . 15404 1 stop_ save_