data_27540 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27540 _Entry.Title ; 1H, 15N, and 13C triple resonance assignments of innate immune evasion protein EapH2 from the S. aureus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-12 _Entry.Accession_date 2018-07-12 _Entry.Last_release_date 2018-07-12 _Entry.Original_release_date 2018-07-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _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 Alvaro Herrera . I. . . 27540 2 Abhinav Dubey . . . . 27540 3 Brian Geisbrecht . V. . . 27540 4 Haribabu Arthanari . . . . 27540 5 Om Prakash . . . . 27540 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Biochemistry and Molecular Biophysics Kansas State University' . 27540 2 . 'Dana-Farber Cancer Institute Harvard Medical School' . 27540 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27540 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 319 27540 '15N chemical shifts' 111 27540 '1H chemical shifts' 111 27540 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 . . 2019-04-11 2018-07-12 update BMRB 'update entry citation' 27540 1 . . 2019-01-02 2018-07-12 original author 'original release' 27540 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27540 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s12104-019-09880-3 _Citation.PubMed_ID 30729401 _Citation.Full_citation . _Citation.Title ; Backbone resonance assignments of innate immune evasion protein EapH2 from the S. aureus. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 219 _Citation.Page_last 222 _Citation.Year 2019 _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 Alvaro Herrera . I. . . 27540 1 2 Abhinav Dubey . . . . 27540 1 3 Brian Geisbrecht . V. . . 27540 1 4 Haribabu Arthanari . . . . 27540 1 5 Om Prakash . . . . 27540 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27540 _Assembly.ID 1 _Assembly.Name 'Extracellular Adherence Protein Homolog 2' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 EapH2 1 $Extracellular_Adherence_Protein_Homolog_2 A . yes native no no . . . 27540 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Extracellular_Adherence_Protein_Homolog_2 _Entity.Sf_category entity _Entity.Sf_framecode Extracellular_Adherence_Protein_Homolog_2 _Entity.Entry_ID 27540 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Extracellular_Adherence_Protein_Homolog_2 _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 ; GSTAEKDKLPATQKAKEMQN VPYTIAVDGIMAFNQSYLNL PKDSQLSYLDLGNKVKALLY DERGVTPEKIRNAKSAVYTI TWKDGSKKEVDLKKDSYTAN LFDSNSIKQIDINVKTK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 117 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . GLY . 27540 1 2 . SER . 27540 1 3 . THR . 27540 1 4 . ALA . 27540 1 5 . GLU . 27540 1 6 . LYS . 27540 1 7 . ASP . 27540 1 8 . LYS . 27540 1 9 . LEU . 27540 1 10 . PRO . 27540 1 11 . ALA . 27540 1 12 . THR . 27540 1 13 . GLN . 27540 1 14 . LYS . 27540 1 15 . ALA . 27540 1 16 . LYS . 27540 1 17 . GLU . 27540 1 18 . MET . 27540 1 19 . GLN . 27540 1 20 . ASN . 27540 1 21 . VAL . 27540 1 22 . PRO . 27540 1 23 . TYR . 27540 1 24 . THR . 27540 1 25 . ILE . 27540 1 26 . ALA . 27540 1 27 . VAL . 27540 1 28 . ASP . 27540 1 29 . GLY . 27540 1 30 . ILE . 27540 1 31 . MET . 27540 1 32 . ALA . 27540 1 33 . PHE . 27540 1 34 . ASN . 27540 1 35 . GLN . 27540 1 36 . SER . 27540 1 37 . TYR . 27540 1 38 . LEU . 27540 1 39 . ASN . 27540 1 40 . LEU . 27540 1 41 . PRO . 27540 1 42 . LYS . 27540 1 43 . ASP . 27540 1 44 . SER . 27540 1 45 . GLN . 27540 1 46 . LEU . 27540 1 47 . SER . 27540 1 48 . TYR . 27540 1 49 . LEU . 27540 1 50 . ASP . 27540 1 51 . LEU . 27540 1 52 . GLY . 27540 1 53 . ASN . 27540 1 54 . LYS . 27540 1 55 . VAL . 27540 1 56 . LYS . 27540 1 57 . ALA . 27540 1 58 . LEU . 27540 1 59 . LEU . 27540 1 60 . TYR . 27540 1 61 . ASP . 27540 1 62 . GLU . 27540 1 63 . ARG . 27540 1 64 . GLY . 27540 1 65 . VAL . 27540 1 66 . THR . 27540 1 67 . PRO . 27540 1 68 . GLU . 27540 1 69 . LYS . 27540 1 70 . ILE . 27540 1 71 . ARG . 27540 1 72 . ASN . 27540 1 73 . ALA . 27540 1 74 . LYS . 27540 1 75 . SER . 27540 1 76 . ALA . 27540 1 77 . VAL . 27540 1 78 . TYR . 27540 1 79 . THR . 27540 1 80 . ILE . 27540 1 81 . THR . 27540 1 82 . TRP . 27540 1 83 . LYS . 27540 1 84 . ASP . 27540 1 85 . GLY . 27540 1 86 . SER . 27540 1 87 . LYS . 27540 1 88 . LYS . 27540 1 89 . GLU . 27540 1 90 . VAL . 27540 1 91 . ASP . 27540 1 92 . LEU . 27540 1 93 . LYS . 27540 1 94 . LYS . 27540 1 95 . ASP . 27540 1 96 . SER . 27540 1 97 . TYR . 27540 1 98 . THR . 27540 1 99 . ALA . 27540 1 100 . ASN . 27540 1 101 . LEU . 27540 1 102 . PHE . 27540 1 103 . ASP . 27540 1 104 . SER . 27540 1 105 . ASN . 27540 1 106 . SER . 27540 1 107 . ILE . 27540 1 108 . LYS . 27540 1 109 . GLN . 27540 1 110 . ILE . 27540 1 111 . ASP . 27540 1 112 . ILE . 27540 1 113 . ASN . 27540 1 114 . VAL . 27540 1 115 . LYS . 27540 1 116 . THR . 27540 1 117 . LYS . 27540 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 . GLY 1 1 27540 1 . SER 2 2 27540 1 . THR 3 3 27540 1 . ALA 4 4 27540 1 . GLU 5 5 27540 1 . LYS 6 6 27540 1 . ASP 7 7 27540 1 . LYS 8 8 27540 1 . LEU 9 9 27540 1 . PRO 10 10 27540 1 . ALA 11 11 27540 1 . THR 12 12 27540 1 . GLN 13 13 27540 1 . LYS 14 14 27540 1 . ALA 15 15 27540 1 . LYS 16 16 27540 1 . GLU 17 17 27540 1 . MET 18 18 27540 1 . GLN 19 19 27540 1 . ASN 20 20 27540 1 . VAL 21 21 27540 1 . PRO 22 22 27540 1 . TYR 23 23 27540 1 . THR 24 24 27540 1 . ILE 25 25 27540 1 . ALA 26 26 27540 1 . VAL 27 27 27540 1 . ASP 28 28 27540 1 . GLY 29 29 27540 1 . ILE 30 30 27540 1 . MET 31 31 27540 1 . ALA 32 32 27540 1 . PHE 33 33 27540 1 . ASN 34 34 27540 1 . GLN 35 35 27540 1 . SER 36 36 27540 1 . TYR 37 37 27540 1 . LEU 38 38 27540 1 . ASN 39 39 27540 1 . LEU 40 40 27540 1 . PRO 41 41 27540 1 . LYS 42 42 27540 1 . ASP 43 43 27540 1 . SER 44 44 27540 1 . GLN 45 45 27540 1 . LEU 46 46 27540 1 . SER 47 47 27540 1 . TYR 48 48 27540 1 . LEU 49 49 27540 1 . ASP 50 50 27540 1 . LEU 51 51 27540 1 . GLY 52 52 27540 1 . ASN 53 53 27540 1 . LYS 54 54 27540 1 . VAL 55 55 27540 1 . LYS 56 56 27540 1 . ALA 57 57 27540 1 . LEU 58 58 27540 1 . LEU 59 59 27540 1 . TYR 60 60 27540 1 . ASP 61 61 27540 1 . GLU 62 62 27540 1 . ARG 63 63 27540 1 . GLY 64 64 27540 1 . VAL 65 65 27540 1 . THR 66 66 27540 1 . PRO 67 67 27540 1 . GLU 68 68 27540 1 . LYS 69 69 27540 1 . ILE 70 70 27540 1 . ARG 71 71 27540 1 . ASN 72 72 27540 1 . ALA 73 73 27540 1 . LYS 74 74 27540 1 . SER 75 75 27540 1 . ALA 76 76 27540 1 . VAL 77 77 27540 1 . TYR 78 78 27540 1 . THR 79 79 27540 1 . ILE 80 80 27540 1 . THR 81 81 27540 1 . TRP 82 82 27540 1 . LYS 83 83 27540 1 . ASP 84 84 27540 1 . GLY 85 85 27540 1 . SER 86 86 27540 1 . LYS 87 87 27540 1 . LYS 88 88 27540 1 . GLU 89 89 27540 1 . VAL 90 90 27540 1 . ASP 91 91 27540 1 . LEU 92 92 27540 1 . LYS 93 93 27540 1 . LYS 94 94 27540 1 . ASP 95 95 27540 1 . SER 96 96 27540 1 . TYR 97 97 27540 1 . THR 98 98 27540 1 . ALA 99 99 27540 1 . ASN 100 100 27540 1 . LEU 101 101 27540 1 . PHE 102 102 27540 1 . ASP 103 103 27540 1 . SER 104 104 27540 1 . ASN 105 105 27540 1 . SER 106 106 27540 1 . ILE 107 107 27540 1 . LYS 108 108 27540 1 . GLN 109 109 27540 1 . ILE 110 110 27540 1 . ASP 111 111 27540 1 . ILE 112 112 27540 1 . ASN 113 113 27540 1 . VAL 114 114 27540 1 . LYS 115 115 27540 1 . THR 116 116 27540 1 . LYS 117 117 27540 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 27540 _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 $Extracellular_Adherence_Protein_Homolog_2 . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . 27540 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 27540 _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 $Extracellular_Adherence_Protein_Homolog_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pT7HMT . . . 27540 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_N15C13 _Sample.Sf_category sample _Sample.Sf_framecode N15C13 _Sample.Entry_ID 27540 _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 'Extracellular Adherence Protein Homolog 2' '[U-99% 13C; U-99% 15N]' . . 1 $Extracellular_Adherence_Protein_Homolog_2 . . 0.75 0.5 1 mM . . . . 27540 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27540 1 stop_ save_ save_N15 _Sample.Sf_category sample _Sample.Sf_framecode N15 _Sample.Entry_ID 27540 _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 'Extracellular Adherence Protein Homolog 2' '[U-99% 15N]' . . 1 $Extracellular_Adherence_Protein_Homolog_2 . . 0.75 0.5 1 mM . . . . 27540 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27540 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27540 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 27540 1 pH 6.5 . pH 27540 1 pressure 1 . atm 27540 1 temperature 298 . K 27540 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27540 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27540 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27540 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27540 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27540 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27540 2 'data analysis' 27540 2 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 27540 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27540 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 27540 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 27540 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $N15 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27540 1 2 '3D HNCA' no . . . . . . . . . . 1 $N15C13 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27540 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $N15C13 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27540 1 4 '3D HNCO' no . . . . . . . . . . 1 $N15C13 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27540 1 5 '3D HCACO' no . . . . . . . . . . 1 $N15C13 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27540 1 6 '3D HNCACB' no . . . . . . . . . . 1 $N15C13 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27540 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27540 _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 water protons . . . . ppm 4.74 internal indirect 0.2514 . . . . . 27540 1 H 1 water protons . . . . ppm 4.74 internal direct 1 . . . . . 27540 1 N 15 water protons . . . . ppm 4.74 internal indirect 0.1013 . . . . . 27540 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 27540 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27540 1 2 '3D HNCA' . . . 27540 1 3 '3D HN(CO)CA' . . . 27540 1 4 '3D HNCO' . . . 27540 1 5 '3D HCACO' . . . 27540 1 6 '3D HNCACB' . . . 27540 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 2 $CARA . . 27540 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 2 2 SER H H 1 8.362 0.020 . 1 . . . . . 2 SER H . 27540 1 2 . 1 1 2 2 SER C C 13 174.059 0.3 . 1 . . . . . 2 SER C . 27540 1 3 . 1 1 2 2 SER CA C 13 58.316 0.3 . 1 . . . . . 2 SER CA . 27540 1 4 . 1 1 2 2 SER CB C 13 63.794 0.3 . 1 . . . . . 2 SER CB . 27540 1 5 . 1 1 2 2 SER N N 15 117.998 0.3 . 1 . . . . . 2 SER N . 27540 1 6 . 1 1 3 3 THR H H 1 8.398 0.020 . 1 . . . . . 3 THR H . 27540 1 7 . 1 1 3 3 THR CA C 13 61.939 0.3 . 1 . . . . . 3 THR CA . 27540 1 8 . 1 1 3 3 THR CB C 13 69.736 0.3 . 1 . . . . . 3 THR CB . 27540 1 9 . 1 1 3 3 THR N N 15 115.805 0.3 . 1 . . . . . 3 THR N . 27540 1 10 . 1 1 4 4 ALA H H 1 8.231 0.020 . 1 . . . . . 4 ALA H . 27540 1 11 . 1 1 4 4 ALA C C 13 174.399 0.3 . 1 . . . . . 4 ALA C . 27540 1 12 . 1 1 4 4 ALA N N 15 116.077 0.3 . 1 . . . . . 4 ALA N . 27540 1 13 . 1 1 5 5 GLU H H 1 8.176 0.020 . 1 . . . . . 5 GLU H . 27540 1 14 . 1 1 5 5 GLU C C 13 177.143 0.3 . 1 . . . . . 5 GLU C . 27540 1 15 . 1 1 5 5 GLU CA C 13 57.010 0.3 . 1 . . . . . 5 GLU CA . 27540 1 16 . 1 1 5 5 GLU CB C 13 29.944 0.3 . 1 . . . . . 5 GLU CB . 27540 1 17 . 1 1 5 5 GLU N N 15 119.308 0.3 . 1 . . . . . 5 GLU N . 27540 1 18 . 1 1 6 6 LYS H H 1 8.146 0.020 . 1 . . . . . 6 LYS H . 27540 1 19 . 1 1 6 6 LYS C C 13 176.664 0.3 . 1 . . . . . 6 LYS C . 27540 1 20 . 1 1 6 6 LYS CA C 13 57.277 0.3 . 1 . . . . . 6 LYS CA . 27540 1 21 . 1 1 6 6 LYS CB C 13 32.709 0.3 . 1 . . . . . 6 LYS CB . 27540 1 22 . 1 1 6 6 LYS N N 15 121.060 0.3 . 1 . . . . . 6 LYS N . 27540 1 23 . 1 1 7 7 ASP H H 1 8.203 0.020 . 1 . . . . . 7 ASP H . 27540 1 24 . 1 1 7 7 ASP C C 13 175.963 0.3 . 1 . . . . . 7 ASP C . 27540 1 25 . 1 1 7 7 ASP CA C 13 54.798 0.3 . 1 . . . . . 7 ASP CA . 27540 1 26 . 1 1 7 7 ASP CB C 13 40.941 0.3 . 1 . . . . . 7 ASP CB . 27540 1 27 . 1 1 7 7 ASP N N 15 119.564 0.3 . 1 . . . . . 7 ASP N . 27540 1 28 . 1 1 8 8 LYS H H 1 7.918 0.020 . 1 . . . . . 8 LYS H . 27540 1 29 . 1 1 8 8 LYS C C 13 176.303 0.3 . 1 . . . . . 8 LYS C . 27540 1 30 . 1 1 8 8 LYS CA C 13 56.078 0.3 . 1 . . . . . 8 LYS CA . 27540 1 31 . 1 1 8 8 LYS CB C 13 32.874 0.3 . 1 . . . . . 8 LYS CB . 27540 1 32 . 1 1 8 8 LYS N N 15 120.192 0.3 . 1 . . . . . 8 LYS N . 27540 1 33 . 1 1 9 9 LEU H H 1 8.112 0.020 . 1 . . . . . 9 LEU H . 27540 1 34 . 1 1 9 9 LEU C C 13 175.186 0.3 . 1 . . . . . 9 LEU C . 27540 1 35 . 1 1 9 9 LEU CA C 13 53.253 0.3 . 1 . . . . . 9 LEU CA . 27540 1 36 . 1 1 9 9 LEU CB C 13 41.516 0.3 . 1 . . . . . 9 LEU CB . 27540 1 37 . 1 1 9 9 LEU N N 15 124.142 0.3 . 1 . . . . . 9 LEU N . 27540 1 38 . 1 1 11 11 ALA H H 1 8.437 0.020 . 1 . . . . . 11 ALA H . 27540 1 39 . 1 1 11 11 ALA C C 13 178.005 0.3 . 1 . . . . . 11 ALA C . 27540 1 40 . 1 1 11 11 ALA CA C 13 52.827 0.3 . 1 . . . . . 11 ALA CA . 27540 1 41 . 1 1 11 11 ALA CB C 13 19.010 0.3 . 1 . . . . . 11 ALA CB . 27540 1 42 . 1 1 11 11 ALA N N 15 124.101 0.3 . 1 . . . . . 11 ALA N . 27540 1 43 . 1 1 12 12 THR H H 1 8.036 0.020 . 1 . . . . . 12 THR H . 27540 1 44 . 1 1 12 12 THR C C 13 174.346 0.3 . 1 . . . . . 12 THR C . 27540 1 45 . 1 1 12 12 THR CA C 13 62.019 0.3 . 1 . . . . . 12 THR CA . 27540 1 46 . 1 1 12 12 THR CB C 13 69.736 0.3 . 1 . . . . . 12 THR CB . 27540 1 47 . 1 1 12 12 THR N N 15 112.601 0.3 . 1 . . . . . 12 THR N . 27540 1 48 . 1 1 13 13 GLN H H 1 8.295 0.020 . 1 . . . . . 13 GLN H . 27540 1 49 . 1 1 13 13 GLN C C 13 174.761 0.3 . 1 . . . . . 13 GLN C . 27540 1 50 . 1 1 13 13 GLN CA C 13 55.811 0.3 . 1 . . . . . 13 GLN CA . 27540 1 51 . 1 1 13 13 GLN CB C 13 29.463 0.3 . 1 . . . . . 13 GLN CB . 27540 1 52 . 1 1 13 13 GLN N N 15 122.568 0.3 . 1 . . . . . 13 GLN N . 27540 1 53 . 1 1 14 14 LYS H H 1 8.283 0.020 . 1 . . . . . 14 LYS H . 27540 1 54 . 1 1 14 14 LYS CA C 13 56.344 0.3 . 1 . . . . . 14 LYS CA . 27540 1 55 . 1 1 14 14 LYS CB C 13 33.039 0.3 . 1 . . . . . 14 LYS CB . 27540 1 56 . 1 1 14 14 LYS N N 15 122.944 0.3 . 1 . . . . . 14 LYS N . 27540 1 57 . 1 1 15 15 ALA H H 1 8.301 0.020 . 1 . . . . . 15 ALA H . 27540 1 58 . 1 1 15 15 ALA C C 13 175.207 0.3 . 1 . . . . . 15 ALA C . 27540 1 59 . 1 1 15 15 ALA CA C 13 52.454 0.3 . 1 . . . . . 15 ALA CA . 27540 1 60 . 1 1 15 15 ALA CB C 13 19.230 0.3 . 1 . . . . . 15 ALA CB . 27540 1 61 . 1 1 15 15 ALA N N 15 125.543 0.3 . 1 . . . . . 15 ALA N . 27540 1 62 . 1 1 17 17 GLU H H 1 8.429 0.020 . 1 . . . . . 17 GLU H . 27540 1 63 . 1 1 17 17 GLU C C 13 175.707 0.3 . 1 . . . . . 17 GLU C . 27540 1 64 . 1 1 17 17 GLU CA C 13 56.477 0.3 . 1 . . . . . 17 GLU CA . 27540 1 65 . 1 1 17 17 GLU CB C 13 30.894 0.3 . 1 . . . . . 17 GLU CB . 27540 1 66 . 1 1 17 17 GLU N N 15 121.849 0.3 . 1 . . . . . 17 GLU N . 27540 1 67 . 1 1 18 18 MET H H 1 8.422 0.020 . 1 . . . . . 18 MET H . 27540 1 68 . 1 1 18 18 MET C C 13 175.420 0.3 . 1 . . . . . 18 MET C . 27540 1 69 . 1 1 18 18 MET CA C 13 53.626 0.3 . 1 . . . . . 18 MET CA . 27540 1 70 . 1 1 18 18 MET CB C 13 34.745 0.3 . 1 . . . . . 18 MET CB . 27540 1 71 . 1 1 18 18 MET N N 15 120.312 0.3 . 1 . . . . . 18 MET N . 27540 1 72 . 1 1 19 19 GLN H H 1 9.198 0.020 . 1 . . . . . 19 GLN H . 27540 1 73 . 1 1 19 19 GLN C C 13 174.006 0.3 . 1 . . . . . 19 GLN C . 27540 1 74 . 1 1 19 19 GLN CA C 13 53.839 0.3 . 1 . . . . . 19 GLN CA . 27540 1 75 . 1 1 19 19 GLN CB C 13 31.059 0.3 . 1 . . . . . 19 GLN CB . 27540 1 76 . 1 1 19 19 GLN N N 15 120.010 0.3 . 1 . . . . . 19 GLN N . 27540 1 77 . 1 1 20 20 ASN H H 1 8.727 0.020 . 1 . . . . . 20 ASN H . 27540 1 78 . 1 1 20 20 ASN C C 13 174.963 0.3 . 1 . . . . . 20 ASN C . 27540 1 79 . 1 1 20 20 ASN CA C 13 52.694 0.3 . 1 . . . . . 20 ASN CA . 27540 1 80 . 1 1 20 20 ASN CB C 13 39.366 0.3 . 1 . . . . . 20 ASN CB . 27540 1 81 . 1 1 20 20 ASN N N 15 123.118 0.3 . 1 . . . . . 20 ASN N . 27540 1 82 . 1 1 21 21 VAL H H 1 9.089 0.020 . 1 . . . . . 21 VAL H . 27540 1 83 . 1 1 21 21 VAL C C 13 173.431 0.3 . 1 . . . . . 21 VAL C . 27540 1 84 . 1 1 21 21 VAL CA C 13 59.435 0.3 . 1 . . . . . 21 VAL CA . 27540 1 85 . 1 1 21 21 VAL CB C 13 34.360 0.3 . 1 . . . . . 21 VAL CB . 27540 1 86 . 1 1 21 21 VAL N N 15 126.680 0.3 . 1 . . . . . 21 VAL N . 27540 1 87 . 1 1 23 23 TYR H H 1 7.669 0.020 . 1 . . . . . 23 TYR H . 27540 1 88 . 1 1 23 23 TYR C C 13 174.899 0.3 . 1 . . . . . 23 TYR C . 27540 1 89 . 1 1 23 23 TYR CA C 13 55.278 0.3 . 1 . . . . . 23 TYR CA . 27540 1 90 . 1 1 23 23 TYR CB C 13 42.172 0.3 . 1 . . . . . 23 TYR CB . 27540 1 91 . 1 1 23 23 TYR N N 15 115.346 0.3 . 1 . . . . . 23 TYR N . 27540 1 92 . 1 1 24 24 THR H H 1 8.287 0.020 . 1 . . . . . 24 THR H . 27540 1 93 . 1 1 24 24 THR C C 13 174.293 0.3 . 1 . . . . . 24 THR C . 27540 1 94 . 1 1 24 24 THR CA C 13 60.074 0.3 . 1 . . . . . 24 THR CA . 27540 1 95 . 1 1 24 24 THR CB C 13 73.037 0.3 . 1 . . . . . 24 THR CB . 27540 1 96 . 1 1 24 24 THR N N 15 108.768 0.3 . 1 . . . . . 24 THR N . 27540 1 97 . 1 1 25 25 ILE H H 1 8.870 0.020 . 1 . . . . . 25 ILE H . 27540 1 98 . 1 1 25 25 ILE C C 13 173.357 0.3 . 1 . . . . . 25 ILE C . 27540 1 99 . 1 1 25 25 ILE CA C 13 61.513 0.3 . 1 . . . . . 25 ILE CA . 27540 1 100 . 1 1 25 25 ILE CB C 13 41.457 0.3 . 1 . . . . . 25 ILE CB . 27540 1 101 . 1 1 25 25 ILE N N 15 119.998 0.3 . 1 . . . . . 25 ILE N . 27540 1 102 . 1 1 26 26 ALA H H 1 8.536 0.020 . 1 . . . . . 26 ALA H . 27540 1 103 . 1 1 26 26 ALA C C 13 176.037 0.3 . 1 . . . . . 26 ALA C . 27540 1 104 . 1 1 26 26 ALA CA C 13 50.535 0.3 . 1 . . . . . 26 ALA CA . 27540 1 105 . 1 1 26 26 ALA CB C 13 21.486 0.3 . 1 . . . . . 26 ALA CB . 27540 1 106 . 1 1 26 26 ALA N N 15 130.415 0.3 . 1 . . . . . 26 ALA N . 27540 1 107 . 1 1 27 27 VAL H H 1 7.779 0.020 . 1 . . . . . 27 VAL H . 27540 1 108 . 1 1 27 27 VAL C C 13 176.818 0.3 . 1 . . . . . 27 VAL C . 27540 1 109 . 1 1 27 27 VAL CA C 13 60.660 0.3 . 1 . . . . . 27 VAL CA . 27540 1 110 . 1 1 27 27 VAL CB C 13 33.209 0.3 . 1 . . . . . 27 VAL CB . 27540 1 111 . 1 1 27 27 VAL N N 15 120.200 0.3 . 1 . . . . . 27 VAL N . 27540 1 112 . 1 1 28 28 ASP H H 1 9.689 0.020 . 1 . . . . . 28 ASP H . 27540 1 113 . 1 1 28 28 ASP C C 13 175.548 0.3 . 1 . . . . . 28 ASP C . 27540 1 114 . 1 1 28 28 ASP CA C 13 56.664 0.3 . 1 . . . . . 28 ASP CA . 27540 1 115 . 1 1 28 28 ASP CB C 13 39.366 0.3 . 1 . . . . . 28 ASP CB . 27540 1 116 . 1 1 28 28 ASP N N 15 127.948 0.3 . 1 . . . . . 28 ASP N . 27540 1 117 . 1 1 29 29 GLY H H 1 8.935 0.020 . 1 . . . . . 29 GLY H . 27540 1 118 . 1 1 29 29 GLY C C 13 173.804 0.3 . 1 . . . . . 29 GLY C . 27540 1 119 . 1 1 29 29 GLY CA C 13 45.153 0.3 . 1 . . . . . 29 GLY CA . 27540 1 120 . 1 1 29 29 GLY N N 15 102.239 0.3 . 1 . . . . . 29 GLY N . 27540 1 121 . 1 1 30 30 ILE H H 1 7.792 0.020 . 1 . . . . . 30 ILE H . 27540 1 122 . 1 1 30 30 ILE C C 13 176.494 0.3 . 1 . . . . . 30 ILE C . 27540 1 123 . 1 1 30 30 ILE CA C 13 60.021 0.3 . 1 . . . . . 30 ILE CA . 27540 1 124 . 1 1 30 30 ILE CB C 13 37.551 0.3 . 1 . . . . . 30 ILE CB . 27540 1 125 . 1 1 30 30 ILE N N 15 121.328 0.3 . 1 . . . . . 30 ILE N . 27540 1 126 . 1 1 31 31 MET H H 1 9.091 0.020 . 1 . . . . . 31 MET H . 27540 1 127 . 1 1 31 31 MET C C 13 174.442 0.3 . 1 . . . . . 31 MET C . 27540 1 128 . 1 1 31 31 MET CA C 13 54.959 0.3 . 1 . . . . . 31 MET CA . 27540 1 129 . 1 1 31 31 MET CB C 13 34.965 0.3 . 1 . . . . . 31 MET CB . 27540 1 130 . 1 1 31 31 MET N N 15 131.663 0.3 . 1 . . . . . 31 MET N . 27540 1 131 . 1 1 32 32 ALA H H 1 8.454 0.020 . 1 . . . . . 32 ALA H . 27540 1 132 . 1 1 32 32 ALA C C 13 176.324 0.3 . 1 . . . . . 32 ALA C . 27540 1 133 . 1 1 32 32 ALA CA C 13 51.250 0.3 . 1 . . . . . 32 ALA CA . 27540 1 134 . 1 1 32 32 ALA CB C 13 20.440 0.3 . 1 . . . . . 32 ALA CB . 27540 1 135 . 1 1 32 32 ALA N N 15 126.700 0.3 . 1 . . . . . 32 ALA N . 27540 1 136 . 1 1 33 33 PHE H H 1 8.233 0.020 . 1 . . . . . 33 PHE H . 27540 1 137 . 1 1 33 33 PHE C C 13 175.612 0.3 . 1 . . . . . 33 PHE C . 27540 1 138 . 1 1 33 33 PHE CA C 13 57.569 0.3 . 1 . . . . . 33 PHE CA . 27540 1 139 . 1 1 33 33 PHE CB C 13 39.256 0.3 . 1 . . . . . 33 PHE CB . 27540 1 140 . 1 1 33 33 PHE N N 15 119.213 0.3 . 1 . . . . . 33 PHE N . 27540 1 141 . 1 1 34 34 ASN H H 1 8.266 0.020 . 1 . . . . . 34 ASN H . 27540 1 142 . 1 1 34 34 ASN C C 13 175.048 0.3 . 1 . . . . . 34 ASN C . 27540 1 143 . 1 1 34 34 ASN CA C 13 53.126 0.3 . 1 . . . . . 34 ASN CA . 27540 1 144 . 1 1 34 34 ASN CB C 13 38.891 0.3 . 1 . . . . . 34 ASN CB . 27540 1 145 . 1 1 34 34 ASN N N 15 121.531 0.3 . 1 . . . . . 34 ASN N . 27540 1 146 . 1 1 35 35 GLN H H 1 9.269 0.020 . 1 . . . . . 35 GLN H . 27540 1 147 . 1 1 35 35 GLN C C 13 175.516 0.3 . 1 . . . . . 35 GLN C . 27540 1 148 . 1 1 35 35 GLN CA C 13 56.131 0.3 . 1 . . . . . 35 GLN CA . 27540 1 149 . 1 1 35 35 GLN CB C 13 29.628 0.3 . 1 . . . . . 35 GLN CB . 27540 1 150 . 1 1 35 35 GLN N N 15 121.812 0.3 . 1 . . . . . 35 GLN N . 27540 1 151 . 1 1 36 36 SER H H 1 8.292 0.020 . 1 . . . . . 36 SER H . 27540 1 152 . 1 1 36 36 SER C C 13 173.155 0.3 . 1 . . . . . 36 SER C . 27540 1 153 . 1 1 36 36 SER CA C 13 57.223 0.3 . 1 . . . . . 36 SER CA . 27540 1 154 . 1 1 36 36 SER CB C 13 64.839 0.3 . 1 . . . . . 36 SER CB . 27540 1 155 . 1 1 36 36 SER N N 15 117.898 0.3 . 1 . . . . . 36 SER N . 27540 1 156 . 1 1 37 37 TYR H H 1 8.527 0.020 . 1 . . . . . 37 TYR H . 27540 1 157 . 1 1 37 37 TYR C C 13 174.665 0.3 . 1 . . . . . 37 TYR C . 27540 1 158 . 1 1 37 37 TYR CA C 13 57.085 0.3 . 1 . . . . . 37 TYR CA . 27540 1 159 . 1 1 37 37 TYR CB C 13 40.797 0.3 . 1 . . . . . 37 TYR CB . 27540 1 160 . 1 1 37 37 TYR N N 15 119.151 0.3 . 1 . . . . . 37 TYR N . 27540 1 161 . 1 1 38 38 LEU H H 1 9.497 0.020 . 1 . . . . . 38 LEU H . 27540 1 162 . 1 1 38 38 LEU C C 13 174.144 0.3 . 1 . . . . . 38 LEU C . 27540 1 163 . 1 1 38 38 LEU CA C 13 53.706 0.3 . 1 . . . . . 38 LEU CA . 27540 1 164 . 1 1 38 38 LEU CB C 13 42.612 0.3 . 1 . . . . . 38 LEU CB . 27540 1 165 . 1 1 38 38 LEU N N 15 124.956 0.3 . 1 . . . . . 38 LEU N . 27540 1 166 . 1 1 39 39 ASN H H 1 8.605 0.020 . 1 . . . . . 39 ASN H . 27540 1 167 . 1 1 39 39 ASN C C 13 174.255 0.3 . 1 . . . . . 39 ASN C . 27540 1 168 . 1 1 39 39 ASN CA C 13 51.921 0.3 . 1 . . . . . 39 ASN CA . 27540 1 169 . 1 1 39 39 ASN CB C 13 40.687 0.3 . 1 . . . . . 39 ASN CB . 27540 1 170 . 1 1 39 39 ASN N N 15 123.585 0.3 . 1 . . . . . 39 ASN N . 27540 1 171 . 1 1 40 40 LEU H H 1 8.686 0.020 . 1 . . . . . 40 LEU H . 27540 1 172 . 1 1 40 40 LEU C C 13 173.442 0.3 . 1 . . . . . 40 LEU C . 27540 1 173 . 1 1 40 40 LEU CA C 13 51.122 0.3 . 1 . . . . . 40 LEU CA . 27540 1 174 . 1 1 40 40 LEU CB C 13 44.098 0.3 . 1 . . . . . 40 LEU CB . 27540 1 175 . 1 1 40 40 LEU N N 15 121.924 0.3 . 1 . . . . . 40 LEU N . 27540 1 176 . 1 1 42 42 LYS H H 1 8.633 0.020 . 1 . . . . . 42 LYS H . 27540 1 177 . 1 1 42 42 LYS C C 13 176.590 0.3 . 1 . . . . . 42 LYS C . 27540 1 178 . 1 1 42 42 LYS CA C 13 56.744 0.3 . 1 . . . . . 42 LYS CA . 27540 1 179 . 1 1 42 42 LYS CB C 13 33.865 0.3 . 1 . . . . . 42 LYS CB . 27540 1 180 . 1 1 42 42 LYS N N 15 124.659 0.3 . 1 . . . . . 42 LYS N . 27540 1 181 . 1 1 43 43 ASP H H 1 9.131 0.020 . 1 . . . . . 43 ASP H . 27540 1 182 . 1 1 43 43 ASP C C 13 174.963 0.3 . 1 . . . . . 43 ASP C . 27540 1 183 . 1 1 43 43 ASP CA C 13 55.465 0.3 . 1 . . . . . 43 ASP CA . 27540 1 184 . 1 1 43 43 ASP CB C 13 39.311 0.3 . 1 . . . . . 43 ASP CB . 27540 1 185 . 1 1 43 43 ASP N N 15 120.684 0.3 . 1 . . . . . 43 ASP N . 27540 1 186 . 1 1 44 44 SER H H 1 7.588 0.020 . 1 . . . . . 44 SER H . 27540 1 187 . 1 1 44 44 SER C C 13 173.133 0.3 . 1 . . . . . 44 SER C . 27540 1 188 . 1 1 44 44 SER CA C 13 57.357 0.3 . 1 . . . . . 44 SER CA . 27540 1 189 . 1 1 44 44 SER CB C 13 66.215 0.3 . 1 . . . . . 44 SER CB . 27540 1 190 . 1 1 44 44 SER N N 15 111.490 0.3 . 1 . . . . . 44 SER N . 27540 1 191 . 1 1 45 45 GLN H H 1 8.572 0.020 . 1 . . . . . 45 GLN H . 27540 1 192 . 1 1 45 45 GLN C C 13 174.942 0.3 . 1 . . . . . 45 GLN C . 27540 1 193 . 1 1 45 45 GLN CA C 13 54.798 0.3 . 1 . . . . . 45 GLN CA . 27540 1 194 . 1 1 45 45 GLN CB C 13 30.729 0.3 . 1 . . . . . 45 GLN CB . 27540 1 195 . 1 1 45 45 GLN N N 15 122.089 0.3 . 1 . . . . . 45 GLN N . 27540 1 196 . 1 1 46 46 LEU H H 1 8.518 0.020 . 1 . . . . . 46 LEU H . 27540 1 197 . 1 1 46 46 LEU C C 13 173.165 0.3 . 1 . . . . . 46 LEU C . 27540 1 198 . 1 1 46 46 LEU CA C 13 53.173 0.3 . 1 . . . . . 46 LEU CA . 27540 1 199 . 1 1 46 46 LEU CB C 13 45.748 0.3 . 1 . . . . . 46 LEU CB . 27540 1 200 . 1 1 46 46 LEU N N 15 123.903 0.3 . 1 . . . . . 46 LEU N . 27540 1 201 . 1 1 47 47 SER H H 1 8.307 0.020 . 1 . . . . . 47 SER H . 27540 1 202 . 1 1 47 47 SER C C 13 176.553 0.3 . 1 . . . . . 47 SER C . 27540 1 203 . 1 1 47 47 SER CA C 13 55.225 0.3 . 1 . . . . . 47 SER CA . 27540 1 204 . 1 1 47 47 SER CB C 13 66.985 0.3 . 1 . . . . . 47 SER CB . 27540 1 205 . 1 1 47 47 SER N N 15 112.825 0.3 . 1 . . . . . 47 SER N . 27540 1 206 . 1 1 48 48 TYR H H 1 9.055 0.020 . 1 . . . . . 48 TYR H . 27540 1 207 . 1 1 48 48 TYR C C 13 179.706 0.3 . 1 . . . . . 48 TYR C . 27540 1 208 . 1 1 48 48 TYR CA C 13 63.671 0.3 . 1 . . . . . 48 TYR CA . 27540 1 209 . 1 1 48 48 TYR CB C 13 37.716 0.3 . 1 . . . . . 48 TYR CB . 27540 1 210 . 1 1 48 48 TYR N N 15 119.535 0.3 . 1 . . . . . 48 TYR N . 27540 1 211 . 1 1 49 49 LEU H H 1 8.179 0.020 . 1 . . . . . 49 LEU H . 27540 1 212 . 1 1 49 49 LEU C C 13 178.100 0.3 . 1 . . . . . 49 LEU C . 27540 1 213 . 1 1 49 49 LEU CA C 13 58.475 0.3 . 1 . . . . . 49 LEU CA . 27540 1 214 . 1 1 49 49 LEU CB C 13 41.802 0.3 . 1 . . . . . 49 LEU CB . 27540 1 215 . 1 1 49 49 LEU N N 15 124.642 0.3 . 1 . . . . . 49 LEU N . 27540 1 216 . 1 1 50 50 ASP H H 1 7.701 0.020 . 1 . . . . . 50 ASP H . 27540 1 217 . 1 1 50 50 ASP CA C 13 57.303 0.3 . 1 . . . . . 50 ASP CA . 27540 1 218 . 1 1 50 50 ASP CB C 13 41.113 0.3 . 1 . . . . . 50 ASP CB . 27540 1 219 . 1 1 50 50 ASP N N 15 119.378 0.3 . 1 . . . . . 50 ASP N . 27540 1 220 . 1 1 51 51 LEU H H 1 8.285 0.020 . 1 . . . . . 51 LEU H . 27540 1 221 . 1 1 51 51 LEU C C 13 178.249 0.3 . 1 . . . . . 51 LEU C . 27540 1 222 . 1 1 51 51 LEU CA C 13 57.809 0.3 . 1 . . . . . 51 LEU CA . 27540 1 223 . 1 1 51 51 LEU CB C 13 41.857 0.3 . 1 . . . . . 51 LEU CB . 27540 1 224 . 1 1 51 51 LEU N N 15 120.147 0.3 . 1 . . . . . 51 LEU N . 27540 1 225 . 1 1 52 52 GLY H H 1 8.690 0.020 . 1 . . . . . 52 GLY H . 27540 1 226 . 1 1 52 52 GLY C C 13 176.058 0.3 . 1 . . . . . 52 GLY C . 27540 1 227 . 1 1 52 52 GLY CA C 13 47.786 0.3 . 1 . . . . . 52 GLY CA . 27540 1 228 . 1 1 52 52 GLY N N 15 107.717 0.3 . 1 . . . . . 52 GLY N . 27540 1 229 . 1 1 53 53 ASN H H 1 8.119 0.020 . 1 . . . . . 53 ASN H . 27540 1 230 . 1 1 53 53 ASN C C 13 179.068 0.3 . 1 . . . . . 53 ASN C . 27540 1 231 . 1 1 53 53 ASN CA C 13 55.944 0.3 . 1 . . . . . 53 ASN CA . 27540 1 232 . 1 1 53 53 ASN CB C 13 37.142 0.3 . 1 . . . . . 53 ASN CB . 27540 1 233 . 1 1 53 53 ASN N N 15 119.585 0.3 . 1 . . . . . 53 ASN N . 27540 1 234 . 1 1 54 54 LYS H H 1 7.807 0.020 . 1 . . . . . 54 LYS H . 27540 1 235 . 1 1 54 54 LYS C C 13 179.000 0.3 . 1 . . . . . 54 LYS C . 27540 1 236 . 1 1 54 54 LYS CA C 13 58.955 0.3 . 1 . . . . . 54 LYS CA . 27540 1 237 . 1 1 54 54 LYS CB C 13 31.939 0.3 . 1 . . . . . 54 LYS CB . 27540 1 238 . 1 1 54 54 LYS N N 15 122.382 0.3 . 1 . . . . . 54 LYS N . 27540 1 239 . 1 1 55 55 VAL H H 1 8.443 0.020 . 1 . . . . . 55 VAL H . 27540 1 240 . 1 1 55 55 VAL C C 13 177.569 0.3 . 1 . . . . . 55 VAL C . 27540 1 241 . 1 1 55 55 VAL CA C 13 67.002 0.3 . 1 . . . . . 55 VAL CA . 27540 1 242 . 1 1 55 55 VAL CB C 13 30.887 0.3 . 1 . . . . . 55 VAL CB . 27540 1 243 . 1 1 55 55 VAL N N 15 121.155 0.3 . 1 . . . . . 55 VAL N . 27540 1 244 . 1 1 56 56 LYS H H 1 8.611 0.020 . 1 . . . . . 56 LYS H . 27540 1 245 . 1 1 56 56 LYS C C 13 179.121 0.3 . 1 . . . . . 56 LYS C . 27540 1 246 . 1 1 56 56 LYS CA C 13 61.166 0.3 . 1 . . . . . 56 LYS CA . 27540 1 247 . 1 1 56 56 LYS CB C 13 32.269 0.3 . 1 . . . . . 56 LYS CB . 27540 1 248 . 1 1 56 56 LYS N N 15 119.085 0.3 . 1 . . . . . 56 LYS N . 27540 1 249 . 1 1 57 57 ALA H H 1 7.730 0.020 . 1 . . . . . 57 ALA H . 27540 1 250 . 1 1 57 57 ALA C C 13 179.080 0.3 . 1 . . . . . 57 ALA C . 27540 1 251 . 1 1 57 57 ALA CA C 13 55.385 0.3 . 1 . . . . . 57 ALA CA . 27540 1 252 . 1 1 57 57 ALA CB C 13 17.855 0.3 . 1 . . . . . 57 ALA CB . 27540 1 253 . 1 1 57 57 ALA N N 15 123.010 0.3 . 1 . . . . . 57 ALA N . 27540 1 254 . 1 1 58 58 LEU H H 1 7.772 0.020 . 1 . . . . . 58 LEU H . 27540 1 255 . 1 1 58 58 LEU C C 13 179.222 0.3 . 1 . . . . . 58 LEU C . 27540 1 256 . 1 1 58 58 LEU CA C 13 57.809 0.3 . 1 . . . . . 58 LEU CA . 27540 1 257 . 1 1 58 58 LEU CB C 13 42.674 0.3 . 1 . . . . . 58 LEU CB . 27540 1 258 . 1 1 58 58 LEU N N 15 119.638 0.3 . 1 . . . . . 58 LEU N . 27540 1 259 . 1 1 59 59 LEU H H 1 8.170 0.020 . 1 . . . . . 59 LEU H . 27540 1 260 . 1 1 59 59 LEU C C 13 179.419 0.3 . 1 . . . . . 59 LEU C . 27540 1 261 . 1 1 59 59 LEU CA C 13 58.342 0.3 . 1 . . . . . 59 LEU CA . 27540 1 262 . 1 1 59 59 LEU CB C 13 42.170 0.3 . 1 . . . . . 59 LEU CB . 27540 1 263 . 1 1 59 59 LEU N N 15 117.918 0.3 . 1 . . . . . 59 LEU N . 27540 1 264 . 1 1 60 60 TYR H H 1 7.815 0.020 . 1 . . . . . 60 TYR H . 27540 1 265 . 1 1 60 60 TYR C C 13 178.090 0.3 . 1 . . . . . 60 TYR C . 27540 1 266 . 1 1 60 60 TYR CA C 13 61.859 0.3 . 1 . . . . . 60 TYR CA . 27540 1 267 . 1 1 60 60 TYR CB C 13 37.936 0.3 . 1 . . . . . 60 TYR CB . 27540 1 268 . 1 1 60 60 TYR N N 15 120.940 0.3 . 1 . . . . . 60 TYR N . 27540 1 269 . 1 1 61 61 ASP H H 1 8.944 0.020 . 1 . . . . . 61 ASP H . 27540 1 270 . 1 1 61 61 ASP C C 13 178.430 0.3 . 1 . . . . . 61 ASP C . 27540 1 271 . 1 1 61 61 ASP CA C 13 57.623 0.3 . 1 . . . . . 61 ASP CA . 27540 1 272 . 1 1 61 61 ASP CB C 13 40.687 0.3 . 1 . . . . . 61 ASP CB . 27540 1 273 . 1 1 61 61 ASP N N 15 122.122 0.3 . 1 . . . . . 61 ASP N . 27540 1 274 . 1 1 62 62 GLU H H 1 8.804 0.020 . 1 . . . . . 62 GLU H . 27540 1 275 . 1 1 62 62 GLU C C 13 178.579 0.3 . 1 . . . . . 62 GLU C . 27540 1 276 . 1 1 62 62 GLU CA C 13 58.022 0.3 . 1 . . . . . 62 GLU CA . 27540 1 277 . 1 1 62 62 GLU CB C 13 30.949 0.3 . 1 . . . . . 62 GLU CB . 27540 1 278 . 1 1 62 62 GLU N N 15 113.530 0.3 . 1 . . . . . 62 GLU N . 27540 1 279 . 1 1 63 63 ARG H H 1 6.905 0.020 . 1 . . . . . 63 ARG H . 27540 1 280 . 1 1 63 63 ARG C C 13 176.484 0.3 . 1 . . . . . 63 ARG C . 27540 1 281 . 1 1 63 63 ARG CA C 13 52.322 0.3 . 1 . . . . . 63 ARG CA . 27540 1 282 . 1 1 63 63 ARG CB C 13 31.702 0.3 . 1 . . . . . 63 ARG CB . 27540 1 283 . 1 1 63 63 ARG N N 15 112.145 0.3 . 1 . . . . . 63 ARG N . 27540 1 284 . 1 1 64 64 GLY H H 1 8.016 0.020 . 1 . . . . . 64 GLY H . 27540 1 285 . 1 1 64 64 GLY C C 13 174.303 0.3 . 1 . . . . . 64 GLY C . 27540 1 286 . 1 1 64 64 GLY CA C 13 46.432 0.3 . 1 . . . . . 64 GLY CA . 27540 1 287 . 1 1 64 64 GLY N N 15 110.786 0.3 . 1 . . . . . 64 GLY N . 27540 1 288 . 1 1 65 65 VAL H H 1 7.544 0.020 . 1 . . . . . 65 VAL H . 27540 1 289 . 1 1 65 65 VAL C C 13 174.154 0.3 . 1 . . . . . 65 VAL C . 27540 1 290 . 1 1 65 65 VAL CA C 13 63.351 0.3 . 1 . . . . . 65 VAL CA . 27540 1 291 . 1 1 65 65 VAL CB C 13 31.389 0.3 . 1 . . . . . 65 VAL CB . 27540 1 292 . 1 1 65 65 VAL N N 15 121.940 0.3 . 1 . . . . . 65 VAL N . 27540 1 293 . 1 1 66 66 THR H H 1 7.009 0.020 . 1 . . . . . 66 THR H . 27540 1 294 . 1 1 66 66 THR C C 13 173.144 0.3 . 1 . . . . . 66 THR C . 27540 1 295 . 1 1 66 66 THR CA C 13 59.674 0.3 . 1 . . . . . 66 THR CA . 27540 1 296 . 1 1 66 66 THR CB C 13 68.800 0.3 . 1 . . . . . 66 THR CB . 27540 1 297 . 1 1 66 66 THR N N 15 117.947 0.3 . 1 . . . . . 66 THR N . 27540 1 298 . 1 1 68 68 GLU H H 1 8.505 0.020 . 1 . . . . . 68 GLU H . 27540 1 299 . 1 1 68 68 GLU C C 13 177.813 0.3 . 1 . . . . . 68 GLU C . 27540 1 300 . 1 1 68 68 GLU CA C 13 59.781 0.3 . 1 . . . . . 68 GLU CA . 27540 1 301 . 1 1 68 68 GLU CB C 13 29.133 0.3 . 1 . . . . . 68 GLU CB . 27540 1 302 . 1 1 68 68 GLU N N 15 118.008 0.3 . 1 . . . . . 68 GLU N . 27540 1 303 . 1 1 69 69 LYS H H 1 7.567 0.020 . 1 . . . . . 69 LYS H . 27540 1 304 . 1 1 69 69 LYS CA C 13 58.982 0.3 . 1 . . . . . 69 LYS CA . 27540 1 305 . 1 1 69 69 LYS CB C 13 32.476 0.3 . 1 . . . . . 69 LYS CB . 27540 1 306 . 1 1 69 69 LYS N N 15 119.742 0.3 . 1 . . . . . 69 LYS N . 27540 1 307 . 1 1 70 70 ILE H H 1 7.792 0.020 . 1 . . . . . 70 ILE H . 27540 1 308 . 1 1 70 70 ILE C C 13 177.090 0.3 . 1 . . . . . 70 ILE C . 27540 1 309 . 1 1 70 70 ILE CA C 13 65.536 0.3 . 1 . . . . . 70 ILE CA . 27540 1 310 . 1 1 70 70 ILE CB C 13 37.496 0.3 . 1 . . . . . 70 ILE CB . 27540 1 311 . 1 1 70 70 ILE N N 15 118.622 0.3 . 1 . . . . . 70 ILE N . 27540 1 312 . 1 1 71 71 ARG H H 1 7.883 0.020 . 1 . . . . . 71 ARG H . 27540 1 313 . 1 1 71 71 ARG C C 13 177.728 0.3 . 1 . . . . . 71 ARG C . 27540 1 314 . 1 1 71 71 ARG CA C 13 59.488 0.3 . 1 . . . . . 71 ARG CA . 27540 1 315 . 1 1 71 71 ARG CB C 13 30.068 0.3 . 1 . . . . . 71 ARG CB . 27540 1 316 . 1 1 71 71 ARG N N 15 117.829 0.3 . 1 . . . . . 71 ARG N . 27540 1 317 . 1 1 72 72 ASN H H 1 7.504 0.020 . 1 . . . . . 72 ASN H . 27540 1 318 . 1 1 72 72 ASN C C 13 174.878 0.3 . 1 . . . . . 72 ASN C . 27540 1 319 . 1 1 72 72 ASN CA C 13 52.933 0.3 . 1 . . . . . 72 ASN CA . 27540 1 320 . 1 1 72 72 ASN CB C 13 39.421 0.3 . 1 . . . . . 72 ASN CB . 27540 1 321 . 1 1 72 72 ASN N N 15 113.042 0.3 . 1 . . . . . 72 ASN N . 27540 1 322 . 1 1 73 73 ALA H H 1 7.433 0.020 . 1 . . . . . 73 ALA H . 27540 1 323 . 1 1 73 73 ALA C C 13 177.239 0.3 . 1 . . . . . 73 ALA C . 27540 1 324 . 1 1 73 73 ALA CA C 13 52.695 0.3 . 1 . . . . . 73 ALA CA . 27540 1 325 . 1 1 73 73 ALA CB C 13 17.745 0.3 . 1 . . . . . 73 ALA CB . 27540 1 326 . 1 1 73 73 ALA N N 15 124.308 0.3 . 1 . . . . . 73 ALA N . 27540 1 327 . 1 1 74 74 LYS H H 1 8.027 0.020 . 1 . . . . . 74 LYS H . 27540 1 328 . 1 1 74 74 LYS C C 13 177.941 0.3 . 1 . . . . . 74 LYS C . 27540 1 329 . 1 1 74 74 LYS CA C 13 58.529 0.3 . 1 . . . . . 74 LYS CA . 27540 1 330 . 1 1 74 74 LYS CB C 13 32.104 0.3 . 1 . . . . . 74 LYS CB . 27540 1 331 . 1 1 74 74 LYS N N 15 122.638 0.3 . 1 . . . . . 74 LYS N . 27540 1 332 . 1 1 75 75 SER H H 1 8.027 0.020 . 1 . . . . . 75 SER H . 27540 1 333 . 1 1 75 75 SER C C 13 172.410 0.3 . 1 . . . . . 75 SER C . 27540 1 334 . 1 1 75 75 SER CA C 13 57.463 0.3 . 1 . . . . . 75 SER CA . 27540 1 335 . 1 1 75 75 SER CB C 13 64.509 0.3 . 1 . . . . . 75 SER CB . 27540 1 336 . 1 1 75 75 SER N N 15 108.665 0.3 . 1 . . . . . 75 SER N . 27540 1 337 . 1 1 76 76 ALA H H 1 9.769 0.020 . 1 . . . . . 76 ALA H . 27540 1 338 . 1 1 76 76 ALA C C 13 172.814 0.3 . 1 . . . . . 76 ALA C . 27540 1 339 . 1 1 76 76 ALA CA C 13 52.321 0.3 . 1 . . . . . 76 ALA CA . 27540 1 340 . 1 1 76 76 ALA CB C 13 21.156 0.3 . 1 . . . . . 76 ALA CB . 27540 1 341 . 1 1 76 76 ALA N N 15 129.510 0.3 . 1 . . . . . 76 ALA N . 27540 1 342 . 1 1 77 77 VAL H H 1 8.537 0.020 . 1 . . . . . 77 VAL H . 27540 1 343 . 1 1 77 77 VAL C C 13 175.292 0.3 . 1 . . . . . 77 VAL C . 27540 1 344 . 1 1 77 77 VAL CA C 13 58.582 0.3 . 1 . . . . . 77 VAL CA . 27540 1 345 . 1 1 77 77 VAL CB C 13 37.221 0.3 . 1 . . . . . 77 VAL CB . 27540 1 346 . 1 1 77 77 VAL N N 15 117.547 0.3 . 1 . . . . . 77 VAL N . 27540 1 347 . 1 1 78 78 TYR H H 1 9.069 0.020 . 1 . . . . . 78 TYR H . 27540 1 348 . 1 1 78 78 TYR C C 13 172.112 0.3 . 1 . . . . . 78 TYR C . 27540 1 349 . 1 1 78 78 TYR CA C 13 55.891 0.3 . 1 . . . . . 78 TYR CA . 27540 1 350 . 1 1 78 78 TYR CB C 13 42.887 0.3 . 1 . . . . . 78 TYR CB . 27540 1 351 . 1 1 78 78 TYR N N 15 116.297 0.3 . 1 . . . . . 78 TYR N . 27540 1 352 . 1 1 79 79 THR H H 1 9.353 0.020 . 1 . . . . . 79 THR H . 27540 1 353 . 1 1 79 79 THR C C 13 175.654 0.3 . 1 . . . . . 79 THR C . 27540 1 354 . 1 1 79 79 THR CA C 13 61.033 0.3 . 1 . . . . . 79 THR CA . 27540 1 355 . 1 1 79 79 THR CB C 13 70.066 0.3 . 1 . . . . . 79 THR CB . 27540 1 356 . 1 1 79 79 THR N N 15 117.421 0.3 . 1 . . . . . 79 THR N . 27540 1 357 . 1 1 80 80 ILE H H 1 9.451 0.020 . 1 . . . . . 80 ILE H . 27540 1 358 . 1 1 80 80 ILE C C 13 175.856 0.3 . 1 . . . . . 80 ILE C . 27540 1 359 . 1 1 80 80 ILE CA C 13 61.090 0.3 . 1 . . . . . 80 ILE CA . 27540 1 360 . 1 1 80 80 ILE CB C 13 41.237 0.3 . 1 . . . . . 80 ILE CB . 27540 1 361 . 1 1 80 80 ILE N N 15 132.423 0.3 . 1 . . . . . 80 ILE N . 27540 1 362 . 1 1 81 81 THR H H 1 8.513 0.020 . 1 . . . . . 81 THR H . 27540 1 363 . 1 1 81 81 THR C C 13 174.176 0.3 . 1 . . . . . 81 THR C . 27540 1 364 . 1 1 81 81 THR CA C 13 62.286 0.3 . 1 . . . . . 81 THR CA . 27540 1 365 . 1 1 81 81 THR CB C 13 68.800 0.3 . 1 . . . . . 81 THR CB . 27540 1 366 . 1 1 81 81 THR N N 15 122.824 0.3 . 1 . . . . . 81 THR N . 27540 1 367 . 1 1 82 82 TRP H H 1 9.109 0.020 . 1 . . . . . 82 TRP H . 27540 1 368 . 1 1 82 82 TRP C C 13 178.611 0.3 . 1 . . . . . 82 TRP C . 27540 1 369 . 1 1 82 82 TRP CA C 13 55.438 0.3 . 1 . . . . . 82 TRP CA . 27540 1 370 . 1 1 82 82 TRP CB C 13 30.454 0.3 . 1 . . . . . 82 TRP CB . 27540 1 371 . 1 1 82 82 TRP N N 15 129.960 0.3 . 1 . . . . . 82 TRP N . 27540 1 372 . 1 1 83 83 LYS H H 1 8.973 0.020 . 1 . . . . . 83 LYS H . 27540 1 373 . 1 1 83 83 LYS C C 13 177.069 0.3 . 1 . . . . . 83 LYS C . 27540 1 374 . 1 1 83 83 LYS CA C 13 60.181 0.3 . 1 . . . . . 83 LYS CA . 27540 1 375 . 1 1 83 83 LYS CB C 13 32.379 0.3 . 1 . . . . . 83 LYS CB . 27540 1 376 . 1 1 83 83 LYS N N 15 121.167 0.3 . 1 . . . . . 83 LYS N . 27540 1 377 . 1 1 84 84 ASP H H 1 8.031 0.020 . 1 . . . . . 84 ASP H . 27540 1 378 . 1 1 84 84 ASP C C 13 177.249 0.3 . 1 . . . . . 84 ASP C . 27540 1 379 . 1 1 84 84 ASP CA C 13 53.839 0.3 . 1 . . . . . 84 ASP CA . 27540 1 380 . 1 1 84 84 ASP CB C 13 39.641 0.3 . 1 . . . . . 84 ASP CB . 27540 1 381 . 1 1 84 84 ASP N N 15 116.399 0.3 . 1 . . . . . 84 ASP N . 27540 1 382 . 1 1 85 85 GLY H H 1 8.533 0.020 . 1 . . . . . 85 GLY H . 27540 1 383 . 1 1 85 85 GLY C C 13 174.463 0.3 . 1 . . . . . 85 GLY C . 27540 1 384 . 1 1 85 85 GLY CA C 13 45.181 0.3 . 1 . . . . . 85 GLY CA . 27540 1 385 . 1 1 85 85 GLY N N 15 109.680 0.3 . 1 . . . . . 85 GLY N . 27540 1 386 . 1 1 86 86 SER H H 1 8.534 0.020 . 1 . . . . . 86 SER H . 27540 1 387 . 1 1 86 86 SER C C 13 172.336 0.3 . 1 . . . . . 86 SER C . 27540 1 388 . 1 1 86 86 SER CA C 13 59.035 0.3 . 1 . . . . . 86 SER CA . 27540 1 389 . 1 1 86 86 SER CB C 13 64.674 0.3 . 1 . . . . . 86 SER CB . 27540 1 390 . 1 1 86 86 SER N N 15 118.581 0.3 . 1 . . . . . 86 SER N . 27540 1 391 . 1 1 87 87 LYS H H 1 8.375 0.020 . 1 . . . . . 87 LYS H . 27540 1 392 . 1 1 87 87 LYS C C 13 177.079 0.3 . 1 . . . . . 87 LYS C . 27540 1 393 . 1 1 87 87 LYS CA C 13 54.958 0.3 . 1 . . . . . 87 LYS CA . 27540 1 394 . 1 1 87 87 LYS CB C 13 37.661 0.3 . 1 . . . . . 87 LYS CB . 27540 1 395 . 1 1 87 87 LYS N N 15 115.939 0.3 . 1 . . . . . 87 LYS N . 27540 1 396 . 1 1 88 88 LYS H H 1 8.796 0.020 . 1 . . . . . 88 LYS H . 27540 1 397 . 1 1 88 88 LYS C C 13 173.527 0.3 . 1 . . . . . 88 LYS C . 27540 1 398 . 1 1 88 88 LYS CA C 13 55.251 0.3 . 1 . . . . . 88 LYS CA . 27540 1 399 . 1 1 88 88 LYS CB C 13 37.006 0.3 . 1 . . . . . 88 LYS CB . 27540 1 400 . 1 1 88 88 LYS N N 15 122.204 0.3 . 1 . . . . . 88 LYS N . 27540 1 401 . 1 1 89 89 GLU H H 1 8.935 0.020 . 1 . . . . . 89 GLU H . 27540 1 402 . 1 1 89 89 GLU C C 13 175.037 0.3 . 1 . . . . . 89 GLU C . 27540 1 403 . 1 1 89 89 GLU CA C 13 55.918 0.3 . 1 . . . . . 89 GLU CA . 27540 1 404 . 1 1 89 89 GLU CB C 13 31.664 0.3 . 1 . . . . . 89 GLU CB . 27540 1 405 . 1 1 89 89 GLU N N 15 129.663 0.3 . 1 . . . . . 89 GLU N . 27540 1 406 . 1 1 90 90 VAL H H 1 9.276 0.020 . 1 . . . . . 90 VAL H . 27540 1 407 . 1 1 90 90 VAL C C 13 173.506 0.3 . 1 . . . . . 90 VAL C . 27540 1 408 . 1 1 90 90 VAL CA C 13 61.806 0.3 . 1 . . . . . 90 VAL CA . 27540 1 409 . 1 1 90 90 VAL CB C 13 32.836 0.3 . 1 . . . . . 90 VAL CB . 27540 1 410 . 1 1 90 90 VAL N N 15 129.440 0.3 . 1 . . . . . 90 VAL N . 27540 1 411 . 1 1 91 91 ASP H H 1 8.334 0.020 . 1 . . . . . 91 ASP H . 27540 1 412 . 1 1 91 91 ASP C C 13 178.345 0.3 . 1 . . . . . 91 ASP C . 27540 1 413 . 1 1 91 91 ASP CA C 13 53.813 0.3 . 1 . . . . . 91 ASP CA . 27540 1 414 . 1 1 91 91 ASP CB C 13 41.732 0.3 . 1 . . . . . 91 ASP CB . 27540 1 415 . 1 1 91 91 ASP N N 15 125.527 0.3 . 1 . . . . . 91 ASP N . 27540 1 416 . 1 1 92 92 LEU H H 1 9.344 0.020 . 1 . . . . . 92 LEU H . 27540 1 417 . 1 1 92 92 LEU C C 13 177.930 0.3 . 1 . . . . . 92 LEU C . 27540 1 418 . 1 1 92 92 LEU CA C 13 56.370 0.3 . 1 . . . . . 92 LEU CA . 27540 1 419 . 1 1 92 92 LEU CB C 13 43.603 0.3 . 1 . . . . . 92 LEU CB . 27540 1 420 . 1 1 92 92 LEU N N 15 127.849 0.3 . 1 . . . . . 92 LEU N . 27540 1 421 . 1 1 93 93 LYS H H 1 9.081 0.020 . 1 . . . . . 93 LYS H . 27540 1 422 . 1 1 93 93 LYS C C 13 176.590 0.3 . 1 . . . . . 93 LYS C . 27540 1 423 . 1 1 93 93 LYS CA C 13 58.103 0.3 . 1 . . . . . 93 LYS CA . 27540 1 424 . 1 1 93 93 LYS CB C 13 31.499 0.3 . 1 . . . . . 93 LYS CB . 27540 1 425 . 1 1 93 93 LYS N N 15 118.120 0.3 . 1 . . . . . 93 LYS N . 27540 1 426 . 1 1 94 94 LYS H H 1 7.006 0.020 . 1 . . . . . 94 LYS H . 27540 1 427 . 1 1 94 94 LYS C C 13 175.292 0.3 . 1 . . . . . 94 LYS C . 27540 1 428 . 1 1 94 94 LYS CB C 13 34.360 0.3 . 1 . . . . . 94 LYS CB . 27540 1 429 . 1 1 94 94 LYS N N 15 117.947 0.3 . 1 . . . . . 94 LYS N . 27540 1 430 . 1 1 95 95 ASP H H 1 8.362 0.020 . 1 . . . . . 95 ASP H . 27540 1 431 . 1 1 95 95 ASP C C 13 175.750 0.3 . 1 . . . . . 95 ASP C . 27540 1 432 . 1 1 95 95 ASP CA C 13 54.166 0.3 . 1 . . . . . 95 ASP CA . 27540 1 433 . 1 1 95 95 ASP CB C 13 41.072 0.3 . 1 . . . . . 95 ASP CB . 27540 1 434 . 1 1 95 95 ASP N N 15 121.754 0.3 . 1 . . . . . 95 ASP N . 27540 1 435 . 1 1 96 96 SER H H 1 7.721 0.020 . 1 . . . . . 96 SER H . 27540 1 436 . 1 1 96 96 SER C C 13 173.506 0.3 . 1 . . . . . 96 SER C . 27540 1 437 . 1 1 96 96 SER CB C 13 63.959 0.3 . 1 . . . . . 96 SER CB . 27540 1 438 . 1 1 96 96 SER N N 15 114.819 0.3 . 1 . . . . . 96 SER N . 27540 1 439 . 1 1 97 97 TYR H H 1 8.301 0.020 . 1 . . . . . 97 TYR H . 27540 1 440 . 1 1 97 97 TYR C C 13 176.037 0.3 . 1 . . . . . 97 TYR C . 27540 1 441 . 1 1 97 97 TYR CA C 13 57.359 0.3 . 1 . . . . . 97 TYR CA . 27540 1 442 . 1 1 97 97 TYR CB C 13 39.614 0.3 . 1 . . . . . 97 TYR CB . 27540 1 443 . 1 1 97 97 TYR N N 15 121.758 0.3 . 1 . . . . . 97 TYR N . 27540 1 444 . 1 1 98 98 THR H H 1 8.056 0.020 . 1 . . . . . 98 THR H . 27540 1 445 . 1 1 98 98 THR C C 13 174.112 0.3 . 1 . . . . . 98 THR C . 27540 1 446 . 1 1 98 98 THR CA C 13 62.206 0.3 . 1 . . . . . 98 THR CA . 27540 1 447 . 1 1 98 98 THR CB C 13 69.626 0.3 . 1 . . . . . 98 THR CB . 27540 1 448 . 1 1 98 98 THR N N 15 115.068 0.3 . 1 . . . . . 98 THR N . 27540 1 449 . 1 1 99 99 ALA H H 1 8.455 0.020 . 1 . . . . . 99 ALA H . 27540 1 450 . 1 1 99 99 ALA C C 13 177.207 0.3 . 1 . . . . . 99 ALA C . 27540 1 451 . 1 1 99 99 ALA CA C 13 52.507 0.3 . 1 . . . . . 99 ALA CA . 27540 1 452 . 1 1 99 99 ALA CB C 13 19.285 0.3 . 1 . . . . . 99 ALA CB . 27540 1 453 . 1 1 99 99 ALA N N 15 125.626 0.3 . 1 . . . . . 99 ALA N . 27540 1 454 . 1 1 100 100 ASN H H 1 8.085 0.020 . 1 . . . . . 100 ASN H . 27540 1 455 . 1 1 100 100 ASN C C 13 174.357 0.3 . 1 . . . . . 100 ASN C . 27540 1 456 . 1 1 100 100 ASN CA C 13 54.079 0.3 . 1 . . . . . 100 ASN CA . 27540 1 457 . 1 1 100 100 ASN CB C 13 39.201 0.3 . 1 . . . . . 100 ASN CB . 27540 1 458 . 1 1 100 100 ASN N N 15 117.382 0.3 . 1 . . . . . 100 ASN N . 27540 1 459 . 1 1 101 101 LEU H H 1 8.355 0.020 . 1 . . . . . 101 LEU H . 27540 1 460 . 1 1 101 101 LEU C C 13 176.888 0.3 . 1 . . . . . 101 LEU C . 27540 1 461 . 1 1 101 101 LEU CB C 13 44.275 0.3 . 1 . . . . . 101 LEU CB . 27540 1 462 . 1 1 101 101 LEU N N 15 121.655 0.3 . 1 . . . . . 101 LEU N . 27540 1 463 . 1 1 102 102 PHE H H 1 8.461 0.020 . 1 . . . . . 102 PHE H . 27540 1 464 . 1 1 102 102 PHE C C 13 173.314 0.3 . 1 . . . . . 102 PHE C . 27540 1 465 . 1 1 102 102 PHE CA C 13 55.065 0.3 . 1 . . . . . 102 PHE CA . 27540 1 466 . 1 1 102 102 PHE CB C 13 41.842 0.3 . 1 . . . . . 102 PHE CB . 27540 1 467 . 1 1 102 102 PHE N N 15 117.357 0.3 . 1 . . . . . 102 PHE N . 27540 1 468 . 1 1 103 103 ASP H H 1 8.550 0.020 . 1 . . . . . 103 ASP H . 27540 1 469 . 1 1 103 103 ASP C C 13 178.451 0.3 . 1 . . . . . 103 ASP C . 27540 1 470 . 1 1 103 103 ASP CA C 13 53.706 0.3 . 1 . . . . . 103 ASP CA . 27540 1 471 . 1 1 103 103 ASP CB C 13 41.457 0.3 . 1 . . . . . 103 ASP CB . 27540 1 472 . 1 1 103 103 ASP N N 15 119.192 0.3 . 1 . . . . . 103 ASP N . 27540 1 473 . 1 1 104 104 SER H H 1 9.350 0.020 . 1 . . . . . 104 SER H . 27540 1 474 . 1 1 104 104 SER C C 13 175.925 0.3 . 1 . . . . . 104 SER C . 27540 1 475 . 1 1 104 104 SER CA C 13 61.699 0.3 . 1 . . . . . 104 SER CA . 27540 1 476 . 1 1 104 104 SER CB C 13 62.749 0.3 . 1 . . . . . 104 SER CB . 27540 1 477 . 1 1 104 104 SER N N 15 125.684 0.3 . 1 . . . . . 104 SER N . 27540 1 478 . 1 1 105 105 ASN H H 1 8.804 0.020 . 1 . . . . . 105 ASN H . 27540 1 479 . 1 1 105 105 ASN C C 13 176.356 0.3 . 1 . . . . . 105 ASN C . 27540 1 480 . 1 1 105 105 ASN CA C 13 54.292 0.3 . 1 . . . . . 105 ASN CA . 27540 1 481 . 1 1 105 105 ASN CB C 13 37.942 0.3 . 1 . . . . . 105 ASN CB . 27540 1 482 . 1 1 105 105 ASN N N 15 119.184 0.3 . 1 . . . . . 105 ASN N . 27540 1 483 . 1 1 106 106 SER H H 1 8.041 0.020 . 1 . . . . . 106 SER H . 27540 1 484 . 1 1 106 106 SER C C 13 174.048 0.3 . 1 . . . . . 106 SER C . 27540 1 485 . 1 1 106 106 SER CA C 13 59.941 0.3 . 1 . . . . . 106 SER CA . 27540 1 486 . 1 1 106 106 SER CB C 13 64.784 0.3 . 1 . . . . . 106 SER CB . 27540 1 487 . 1 1 106 106 SER N N 15 112.599 0.3 . 1 . . . . . 106 SER N . 27540 1 488 . 1 1 107 107 ILE H H 1 7.525 0.020 . 1 . . . . . 107 ILE H . 27540 1 489 . 1 1 107 107 ILE C C 13 174.325 0.3 . 1 . . . . . 107 ILE C . 27540 1 490 . 1 1 107 107 ILE CA C 13 63.431 0.3 . 1 . . . . . 107 ILE CA . 27540 1 491 . 1 1 107 107 ILE CB C 13 38.926 0.3 . 1 . . . . . 107 ILE CB . 27540 1 492 . 1 1 107 107 ILE N N 15 122.300 0.3 . 1 . . . . . 107 ILE N . 27540 1 493 . 1 1 108 108 LYS H H 1 9.272 0.020 . 1 . . . . . 108 LYS H . 27540 1 494 . 1 1 108 108 LYS C C 13 175.548 0.3 . 1 . . . . . 108 LYS C . 27540 1 495 . 1 1 108 108 LYS CA C 13 57.250 0.3 . 1 . . . . . 108 LYS CA . 27540 1 496 . 1 1 108 108 LYS CB C 13 35.075 0.3 . 1 . . . . . 108 LYS CB . 27540 1 497 . 1 1 108 108 LYS N N 15 128.336 0.3 . 1 . . . . . 108 LYS N . 27540 1 498 . 1 1 109 109 GLN H H 1 7.705 0.020 . 1 . . . . . 109 GLN H . 27540 1 499 . 1 1 109 109 GLN C C 13 173.091 0.3 . 1 . . . . . 109 GLN C . 27540 1 500 . 1 1 109 109 GLN CA C 13 55.678 0.3 . 1 . . . . . 109 GLN CA . 27540 1 501 . 1 1 109 109 GLN CB C 13 31.334 0.3 . 1 . . . . . 109 GLN CB . 27540 1 502 . 1 1 109 109 GLN N N 15 114.819 0.3 . 1 . . . . . 109 GLN N . 27540 1 503 . 1 1 110 110 ILE H H 1 7.926 0.020 . 1 . . . . . 110 ILE H . 27540 1 504 . 1 1 110 110 ILE C C 13 173.612 0.3 . 1 . . . . . 110 ILE C . 27540 1 505 . 1 1 110 110 ILE CA C 13 59.835 0.3 . 1 . . . . . 110 ILE CA . 27540 1 506 . 1 1 110 110 ILE CB C 13 41.512 0.3 . 1 . . . . . 110 ILE CB . 27540 1 507 . 1 1 110 110 ILE N N 15 120.655 0.3 . 1 . . . . . 110 ILE N . 27540 1 508 . 1 1 111 111 ASP H H 1 8.630 0.020 . 1 . . . . . 111 ASP H . 27540 1 509 . 1 1 111 111 ASP C C 13 175.154 0.3 . 1 . . . . . 111 ASP C . 27540 1 510 . 1 1 111 111 ASP CA C 13 53.546 0.3 . 1 . . . . . 111 ASP CA . 27540 1 511 . 1 1 111 111 ASP CB C 13 44.098 0.3 . 1 . . . . . 111 ASP CB . 27540 1 512 . 1 1 111 111 ASP N N 15 125.002 0.3 . 1 . . . . . 111 ASP N . 27540 1 513 . 1 1 112 112 ILE H H 1 9.148 0.020 . 1 . . . . . 112 ILE H . 27540 1 514 . 1 1 112 112 ILE C C 13 174.931 0.3 . 1 . . . . . 112 ILE C . 27540 1 515 . 1 1 112 112 ILE CA C 13 61.992 0.3 . 1 . . . . . 112 ILE CA . 27540 1 516 . 1 1 112 112 ILE CB C 13 39.256 0.3 . 1 . . . . . 112 ILE CB . 27540 1 517 . 1 1 112 112 ILE N N 15 127.527 0.3 . 1 . . . . . 112 ILE N . 27540 1 518 . 1 1 113 113 ASN H H 1 9.445 0.020 . 1 . . . . . 113 ASN H . 27540 1 519 . 1 1 113 113 ASN C C 13 174.048 0.3 . 1 . . . . . 113 ASN C . 27540 1 520 . 1 1 113 113 ASN CA C 13 53.386 0.3 . 1 . . . . . 113 ASN CA . 27540 1 521 . 1 1 113 113 ASN CB C 13 42.117 0.3 . 1 . . . . . 113 ASN CB . 27540 1 522 . 1 1 113 113 ASN N N 15 129.898 0.3 . 1 . . . . . 113 ASN N . 27540 1 523 . 1 1 114 114 VAL H H 1 8.327 0.020 . 1 . . . . . 114 VAL H . 27540 1 524 . 1 1 114 114 VAL C C 13 176.239 0.3 . 1 . . . . . 114 VAL C . 27540 1 525 . 1 1 114 114 VAL CA C 13 56.797 0.3 . 1 . . . . . 114 VAL CA . 27540 1 526 . 1 1 114 114 VAL CB C 13 30.233 0.3 . 1 . . . . . 114 VAL CB . 27540 1 527 . 1 1 114 114 VAL N N 15 121.101 0.3 . 1 . . . . . 114 VAL N . 27540 1 528 . 1 1 115 115 LYS H H 1 8.176 0.020 . 1 . . . . . 115 LYS H . 27540 1 529 . 1 1 115 115 LYS C C 13 175.356 0.3 . 1 . . . . . 115 LYS C . 27540 1 530 . 1 1 115 115 LYS CA C 13 62.525 0.3 . 1 . . . . . 115 LYS CA . 27540 1 531 . 1 1 115 115 LYS CB C 13 32.709 0.3 . 1 . . . . . 115 LYS CB . 27540 1 532 . 1 1 115 115 LYS N N 15 121.452 0.3 . 1 . . . . . 115 LYS N . 27540 1 533 . 1 1 116 116 THR H H 1 8.387 0.020 . 1 . . . . . 116 THR H . 27540 1 534 . 1 1 116 116 THR CA C 13 58.316 0.3 . 1 . . . . . 116 THR CA . 27540 1 535 . 1 1 116 116 THR CB C 13 63.864 0.3 . 1 . . . . . 116 THR CB . 27540 1 536 . 1 1 116 116 THR N N 15 119.589 0.3 . 1 . . . . . 116 THR N . 27540 1 537 . 1 1 117 117 LYS H H 1 8.506 0.020 . 1 . . . . . 117 LYS H . 27540 1 538 . 1 1 117 117 LYS C C 13 174.942 0.3 . 1 . . . . . 117 LYS C . 27540 1 539 . 1 1 117 117 LYS CA C 13 53.413 0.3 . 1 . . . . . 117 LYS CA . 27540 1 540 . 1 1 117 117 LYS CB C 13 38.816 0.3 . 1 . . . . . 117 LYS CB . 27540 1 541 . 1 1 117 117 LYS N N 15 120.878 0.3 . 1 . . . . . 117 LYS N . 27540 1 stop_ save_