data_36471 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36471 _Entry.Title ; solution structure of an anti-CRISPR protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-02-27 _Entry.Accession_date 2022-10-14 _Entry.Last_release_date 2022-10-13 _Entry.Original_release_date 2022-10-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 Y. Zhao Y. . . . 36471 2 F. Yang F. . . . 36471 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'VIRAL PROTEIN' . 36471 anti-CRISPR . 36471 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36471 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 350 36471 '15N chemical shifts' 93 36471 '1H chemical shifts' 534 36471 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2022-10-20 . original BMRB . 36471 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7X31 'BMRB Entry Tracking System' 36471 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36471 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The solution structure of an anti-CRISPR protein ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Y. Zhao Y. . . . 36471 1 2 F. Yang F. . . . 36471 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36471 _Assembly.ID 1 _Assembly.Name 'Anti-CRISPR protein (AcrIIC1)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 unit_1 1 $entity_1 A A yes . . . . . . 36471 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36471 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MANKTYKIGKNAGYDGCGLC LAAISENEAIKVKYLRDICP DYDGDDKAEDWLRWGTDSRV KAAALEMEQYAYTSVGMASC WEFVEL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9637.853 _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 1 MET . 36471 1 2 2 ALA . 36471 1 3 3 ASN . 36471 1 4 4 LYS . 36471 1 5 5 THR . 36471 1 6 6 TYR . 36471 1 7 7 LYS . 36471 1 8 8 ILE . 36471 1 9 9 GLY . 36471 1 10 10 LYS . 36471 1 11 11 ASN . 36471 1 12 12 ALA . 36471 1 13 13 GLY . 36471 1 14 14 TYR . 36471 1 15 15 ASP . 36471 1 16 16 GLY . 36471 1 17 17 CYS . 36471 1 18 18 GLY . 36471 1 19 19 LEU . 36471 1 20 20 CYS . 36471 1 21 21 LEU . 36471 1 22 22 ALA . 36471 1 23 23 ALA . 36471 1 24 24 ILE . 36471 1 25 25 SER . 36471 1 26 26 GLU . 36471 1 27 27 ASN . 36471 1 28 28 GLU . 36471 1 29 29 ALA . 36471 1 30 30 ILE . 36471 1 31 31 LYS . 36471 1 32 32 VAL . 36471 1 33 33 LYS . 36471 1 34 34 TYR . 36471 1 35 35 LEU . 36471 1 36 36 ARG . 36471 1 37 37 ASP . 36471 1 38 38 ILE . 36471 1 39 39 CYS . 36471 1 40 40 PRO . 36471 1 41 41 ASP . 36471 1 42 42 TYR . 36471 1 43 43 ASP . 36471 1 44 44 GLY . 36471 1 45 45 ASP . 36471 1 46 46 ASP . 36471 1 47 47 LYS . 36471 1 48 48 ALA . 36471 1 49 49 GLU . 36471 1 50 50 ASP . 36471 1 51 51 TRP . 36471 1 52 52 LEU . 36471 1 53 53 ARG . 36471 1 54 54 TRP . 36471 1 55 55 GLY . 36471 1 56 56 THR . 36471 1 57 57 ASP . 36471 1 58 58 SER . 36471 1 59 59 ARG . 36471 1 60 60 VAL . 36471 1 61 61 LYS . 36471 1 62 62 ALA . 36471 1 63 63 ALA . 36471 1 64 64 ALA . 36471 1 65 65 LEU . 36471 1 66 66 GLU . 36471 1 67 67 MET . 36471 1 68 68 GLU . 36471 1 69 69 GLN . 36471 1 70 70 TYR . 36471 1 71 71 ALA . 36471 1 72 72 TYR . 36471 1 73 73 THR . 36471 1 74 74 SER . 36471 1 75 75 VAL . 36471 1 76 76 GLY . 36471 1 77 77 MET . 36471 1 78 78 ALA . 36471 1 79 79 SER . 36471 1 80 80 CYS . 36471 1 81 81 TRP . 36471 1 82 82 GLU . 36471 1 83 83 PHE . 36471 1 84 84 VAL . 36471 1 85 85 GLU . 36471 1 86 86 LEU . 36471 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 36471 1 . ALA 2 2 36471 1 . ASN 3 3 36471 1 . LYS 4 4 36471 1 . THR 5 5 36471 1 . TYR 6 6 36471 1 . LYS 7 7 36471 1 . ILE 8 8 36471 1 . GLY 9 9 36471 1 . LYS 10 10 36471 1 . ASN 11 11 36471 1 . ALA 12 12 36471 1 . GLY 13 13 36471 1 . TYR 14 14 36471 1 . ASP 15 15 36471 1 . GLY 16 16 36471 1 . CYS 17 17 36471 1 . GLY 18 18 36471 1 . LEU 19 19 36471 1 . CYS 20 20 36471 1 . LEU 21 21 36471 1 . ALA 22 22 36471 1 . ALA 23 23 36471 1 . ILE 24 24 36471 1 . SER 25 25 36471 1 . GLU 26 26 36471 1 . ASN 27 27 36471 1 . GLU 28 28 36471 1 . ALA 29 29 36471 1 . ILE 30 30 36471 1 . LYS 31 31 36471 1 . VAL 32 32 36471 1 . LYS 33 33 36471 1 . TYR 34 34 36471 1 . LEU 35 35 36471 1 . ARG 36 36 36471 1 . ASP 37 37 36471 1 . ILE 38 38 36471 1 . CYS 39 39 36471 1 . PRO 40 40 36471 1 . ASP 41 41 36471 1 . TYR 42 42 36471 1 . ASP 43 43 36471 1 . GLY 44 44 36471 1 . ASP 45 45 36471 1 . ASP 46 46 36471 1 . LYS 47 47 36471 1 . ALA 48 48 36471 1 . GLU 49 49 36471 1 . ASP 50 50 36471 1 . TRP 51 51 36471 1 . LEU 52 52 36471 1 . ARG 53 53 36471 1 . TRP 54 54 36471 1 . GLY 55 55 36471 1 . THR 56 56 36471 1 . ASP 57 57 36471 1 . SER 58 58 36471 1 . ARG 59 59 36471 1 . VAL 60 60 36471 1 . LYS 61 61 36471 1 . ALA 62 62 36471 1 . ALA 63 63 36471 1 . ALA 64 64 36471 1 . LEU 65 65 36471 1 . GLU 66 66 36471 1 . MET 67 67 36471 1 . GLU 68 68 36471 1 . GLN 69 69 36471 1 . TYR 70 70 36471 1 . ALA 71 71 36471 1 . TYR 72 72 36471 1 . THR 73 73 36471 1 . SER 74 74 36471 1 . VAL 75 75 36471 1 . GLY 76 76 36471 1 . MET 77 77 36471 1 . ALA 78 78 36471 1 . SER 79 79 36471 1 . CYS 80 80 36471 1 . TRP 81 81 36471 1 . GLU 82 82 36471 1 . PHE 83 83 36471 1 . VAL 84 84 36471 1 . GLU 85 85 36471 1 . LEU 86 86 36471 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 36471 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 487 organism . 'Neisseria meningitidis' 'Neisseria meningitidis' . . Bacteria . Neisseria meningitidis . . . . . . . . . . . . . 36471 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 36471 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 36471 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36471 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-15N] protein, 20 mM TRIS, 100 mM sodium chloride, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 unit_1 [U-15N] 1 $assembly 1 $entity_1 . protein 1 . . mM . . . . 36471 1 2 TRIS 'natural abundance' . . . . . buffer 20 . . mM . . . . 36471 1 3 'sodium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 36471 1 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36471 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36471 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36471 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-13C; U-15N] protein, 20 mM TRIS, 100 mM sodium chloride, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 unit_1 '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . protein 1 . . mM . . . . 36471 2 2 TRIS 'natural abundance' . . . . . buffer 20 . . mM . . . . 36471 2 3 'sodium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 36471 2 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36471 2 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36471 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 36471 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-13C; U-15N] protein, 20 mM TRIS, 100 mM sodium chloride, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 unit_1 '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . protein 1 . . mM . . . . 36471 3 2 TRIS 'natural abundance' . . . . . buffer 20 . . mM . . . . 36471 3 3 'sodium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 36471 3 4 D2O [U-2H] . . . . . solvent 100 . . % . . . . 36471 3 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 36471 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 100 . mM 36471 1 pH 7.4 . pH 36471 1 pressure 1 . atm 36471 1 temperature 298 . K 36471 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36471 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 36471 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36471 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36471 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36471 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36471 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36471 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36471 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 36471 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36471 _Software.ID 4 _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' . . 36471 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36471 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36471 _Software.ID 5 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36471 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 36471 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36471 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36471 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 36471 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 36471 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36471 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36471 1 3 '3D 1H-15N NOESY-HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36471 1 4 '3D 1H-13C NOESY-HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36471 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36471 1 6 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36471 1 7 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36471 1 8 '3D HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36471 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36471 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36471 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36471 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36471 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 36471 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36471 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36471 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36471 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36471 1 2 '2D 1H-13C HSQC' 3 $sample_3 isotropic 36471 1 3 '3D 1H-15N NOESY-HSQC' 1 $sample_1 isotropic 36471 1 4 '3D 1H-13C NOESY-HSQC' 2 $sample_2 isotropic 36471 1 5 '3D CBCA(CO)NH' 2 $sample_2 isotropic 36471 1 6 '3D HNCACB' 2 $sample_2 isotropic 36471 1 7 '3D HNCO' 2 $sample_2 isotropic 36471 1 8 '3D HNCA' 2 $sample_2 isotropic 36471 1 9 '3D HBHA(CO)NH' 2 $sample_2 isotropic 36471 1 10 '3D HCCH-TOCSY' 3 $sample_3 isotropic 36471 1 11 '3D HCCH-TOCSY' 3 $sample_3 isotropic 36471 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 MET HA H 1 4.348 0.002 . 1 . . . . A 1 MET HA . 36471 1 2 . 1 . 1 1 1 MET HB2 H 1 1.890 0.005 . 2 . . . . A 1 MET HB2 . 36471 1 3 . 1 . 1 1 1 MET HB3 H 1 1.972 0.001 . 2 . . . . A 1 MET HB3 . 36471 1 4 . 1 . 1 1 1 MET C C 13 175.500 0.000 . 1 . . . . A 1 MET C . 36471 1 5 . 1 . 1 1 1 MET CA C 13 55.337 0.057 . 1 . . . . A 1 MET CA . 36471 1 6 . 1 . 1 1 1 MET CB C 13 32.851 0.023 . 1 . . . . A 1 MET CB . 36471 1 7 . 1 . 1 1 1 MET N N 15 122.049 0.011 . 1 . . . . A 1 MET N . 36471 1 8 . 1 . 1 2 2 ALA H H 1 8.196 0.001 . 1 . . . . A 2 ALA H . 36471 1 9 . 1 . 1 2 2 ALA HA H 1 4.205 0.003 . 1 . . . . A 2 ALA HA . 36471 1 10 . 1 . 1 2 2 ALA HB1 H 1 1.325 0.002 . 1 . . . . A 2 ALA HB1 . 36471 1 11 . 1 . 1 2 2 ALA HB2 H 1 1.325 0.002 . 1 . . . . A 2 ALA HB2 . 36471 1 12 . 1 . 1 2 2 ALA HB3 H 1 1.325 0.002 . 1 . . . . A 2 ALA HB3 . 36471 1 13 . 1 . 1 2 2 ALA C C 13 177.269 0.000 . 1 . . . . A 2 ALA C . 36471 1 14 . 1 . 1 2 2 ALA CA C 13 52.516 0.015 . 1 . . . . A 2 ALA CA . 36471 1 15 . 1 . 1 2 2 ALA CB C 13 19.198 0.011 . 1 . . . . A 2 ALA CB . 36471 1 16 . 1 . 1 2 2 ALA N N 15 125.005 0.011 . 1 . . . . A 2 ALA N . 36471 1 17 . 1 . 1 3 3 ASN H H 1 8.208 0.001 . 1 . . . . A 3 ASN H . 36471 1 18 . 1 . 1 3 3 ASN HA H 1 4.561 0.002 . 1 . . . . A 3 ASN HA . 36471 1 19 . 1 . 1 3 3 ASN HB2 H 1 2.597 0.006 . 2 . . . . A 3 ASN HB2 . 36471 1 20 . 1 . 1 3 3 ASN HB3 H 1 2.782 0.006 . 2 . . . . A 3 ASN HB3 . 36471 1 21 . 1 . 1 3 3 ASN HD21 H 1 7.597 0.000 . 2 . . . . A 3 ASN HD21 . 36471 1 22 . 1 . 1 3 3 ASN HD22 H 1 6.882 0.000 . 2 . . . . A 3 ASN HD22 . 36471 1 23 . 1 . 1 3 3 ASN C C 13 174.905 0.000 . 1 . . . . A 3 ASN C . 36471 1 24 . 1 . 1 3 3 ASN CA C 13 53.643 0.053 . 1 . . . . A 3 ASN CA . 36471 1 25 . 1 . 1 3 3 ASN CB C 13 38.979 0.015 . 1 . . . . A 3 ASN CB . 36471 1 26 . 1 . 1 3 3 ASN N N 15 117.556 0.011 . 1 . . . . A 3 ASN N . 36471 1 27 . 1 . 1 3 3 ASN ND2 N 15 112.927 0.001 . 1 . . . . A 3 ASN ND2 . 36471 1 28 . 1 . 1 4 4 LYS H H 1 8.439 0.001 . 1 . . . . A 4 LYS H . 36471 1 29 . 1 . 1 4 4 LYS HA H 1 4.159 0.000 . 1 . . . . A 4 LYS HA . 36471 1 30 . 1 . 1 4 4 LYS HB2 H 1 1.695 0.000 . 2 . . . . A 4 LYS HB2 . 36471 1 31 . 1 . 1 4 4 LYS HB3 H 1 1.760 0.002 . 2 . . . . A 4 LYS HB3 . 36471 1 32 . 1 . 1 4 4 LYS HG2 H 1 1.308 0.002 . 2 . . . . A 4 LYS HG2 . 36471 1 33 . 1 . 1 4 4 LYS HG3 H 1 1.259 0.007 . 2 . . . . A 4 LYS HG3 . 36471 1 34 . 1 . 1 4 4 LYS HD2 H 1 1.629 0.000 . 2 . . . . A 4 LYS HD2 . 36471 1 35 . 1 . 1 4 4 LYS HE2 H 1 2.882 0.000 . 2 . . . . A 4 LYS HE2 . 36471 1 36 . 1 . 1 4 4 LYS C C 13 174.371 0.000 . 1 . . . . A 4 LYS C . 36471 1 37 . 1 . 1 4 4 LYS CA C 13 56.664 0.026 . 1 . . . . A 4 LYS CA . 36471 1 38 . 1 . 1 4 4 LYS CB C 13 32.941 0.010 . 1 . . . . A 4 LYS CB . 36471 1 39 . 1 . 1 4 4 LYS CG C 13 24.845 0.001 . 1 . . . . A 4 LYS CG . 36471 1 40 . 1 . 1 4 4 LYS CD C 13 28.959 0.000 . 1 . . . . A 4 LYS CD . 36471 1 41 . 1 . 1 4 4 LYS CE C 13 42.056 0.000 . 1 . . . . A 4 LYS CE . 36471 1 42 . 1 . 1 4 4 LYS N N 15 122.241 0.008 . 1 . . . . A 4 LYS N . 36471 1 43 . 1 . 1 5 5 THR H H 1 7.385 0.001 . 1 . . . . A 5 THR H . 36471 1 44 . 1 . 1 5 5 THR HA H 1 5.181 0.001 . 1 . . . . A 5 THR HA . 36471 1 45 . 1 . 1 5 5 THR HB H 1 3.837 0.001 . 1 . . . . A 5 THR HB . 36471 1 46 . 1 . 1 5 5 THR HG21 H 1 1.013 0.000 . 1 . . . . A 5 THR HG21 . 36471 1 47 . 1 . 1 5 5 THR HG22 H 1 1.013 0.000 . 1 . . . . A 5 THR HG22 . 36471 1 48 . 1 . 1 5 5 THR HG23 H 1 1.013 0.000 . 1 . . . . A 5 THR HG23 . 36471 1 49 . 1 . 1 5 5 THR C C 13 173.531 0.000 . 1 . . . . A 5 THR C . 36471 1 50 . 1 . 1 5 5 THR CA C 13 60.449 0.031 . 1 . . . . A 5 THR CA . 36471 1 51 . 1 . 1 5 5 THR CB C 13 71.139 0.021 . 1 . . . . A 5 THR CB . 36471 1 52 . 1 . 1 5 5 THR CG2 C 13 21.625 0.000 . 1 . . . . A 5 THR CG2 . 36471 1 53 . 1 . 1 5 5 THR N N 15 113.888 0.009 . 1 . . . . A 5 THR N . 36471 1 54 . 1 . 1 6 6 TYR H H 1 9.471 0.001 . 1 . . . . A 6 TYR H . 36471 1 55 . 1 . 1 6 6 TYR HA H 1 4.812 0.000 . 1 . . . . A 6 TYR HA . 36471 1 56 . 1 . 1 6 6 TYR HB2 H 1 2.887 0.000 . 2 . . . . A 6 TYR HB2 . 36471 1 57 . 1 . 1 6 6 TYR HB3 H 1 2.631 0.005 . 2 . . . . A 6 TYR HB3 . 36471 1 58 . 1 . 1 6 6 TYR HE1 H 1 6.767 0.000 . 3 . . . . A 6 TYR HE1 . 36471 1 59 . 1 . 1 6 6 TYR HE2 H 1 6.767 0.000 . 3 . . . . A 6 TYR HE2 . 36471 1 60 . 1 . 1 6 6 TYR C C 13 175.343 0.000 . 1 . . . . A 6 TYR C . 36471 1 61 . 1 . 1 6 6 TYR CA C 13 56.396 0.028 . 1 . . . . A 6 TYR CA . 36471 1 62 . 1 . 1 6 6 TYR CB C 13 42.119 0.057 . 1 . . . . A 6 TYR CB . 36471 1 63 . 1 . 1 6 6 TYR CE1 C 13 117.893 0.000 . 3 . . . . A 6 TYR CE1 . 36471 1 64 . 1 . 1 6 6 TYR N N 15 122.179 0.013 . 1 . . . . A 6 TYR N . 36471 1 65 . 1 . 1 7 7 LYS H H 1 8.984 0.001 . 1 . . . . A 7 LYS H . 36471 1 66 . 1 . 1 7 7 LYS HA H 1 4.425 0.002 . 1 . . . . A 7 LYS HA . 36471 1 67 . 1 . 1 7 7 LYS HB2 H 1 1.942 0.001 . 2 . . . . A 7 LYS HB2 . 36471 1 68 . 1 . 1 7 7 LYS HG2 H 1 1.618 0.000 . 2 . . . . A 7 LYS HG2 . 36471 1 69 . 1 . 1 7 7 LYS HG3 H 1 1.547 0.000 . 2 . . . . A 7 LYS HG3 . 36471 1 70 . 1 . 1 7 7 LYS HD2 H 1 1.701 0.000 . 2 . . . . A 7 LYS HD2 . 36471 1 71 . 1 . 1 7 7 LYS HE2 H 1 3.001 0.000 . 2 . . . . A 7 LYS HE2 . 36471 1 72 . 1 . 1 7 7 LYS C C 13 175.662 0.000 . 1 . . . . A 7 LYS C . 36471 1 73 . 1 . 1 7 7 LYS CA C 13 57.365 0.041 . 1 . . . . A 7 LYS CA . 36471 1 74 . 1 . 1 7 7 LYS CB C 13 32.928 0.011 . 1 . . . . A 7 LYS CB . 36471 1 75 . 1 . 1 7 7 LYS CG C 13 24.883 0.033 . 1 . . . . A 7 LYS CG . 36471 1 76 . 1 . 1 7 7 LYS CD C 13 29.361 0.000 . 1 . . . . A 7 LYS CD . 36471 1 77 . 1 . 1 7 7 LYS CE C 13 42.176 0.000 . 1 . . . . A 7 LYS CE . 36471 1 78 . 1 . 1 7 7 LYS N N 15 123.853 0.019 . 1 . . . . A 7 LYS N . 36471 1 79 . 1 . 1 8 8 ILE H H 1 8.006 0.001 . 1 . . . . A 8 ILE H . 36471 1 80 . 1 . 1 8 8 ILE HA H 1 4.414 0.002 . 1 . . . . A 8 ILE HA . 36471 1 81 . 1 . 1 8 8 ILE HB H 1 1.472 0.003 . 1 . . . . A 8 ILE HB . 36471 1 82 . 1 . 1 8 8 ILE HG12 H 1 0.696 0.000 . 2 . . . . A 8 ILE HG12 . 36471 1 83 . 1 . 1 8 8 ILE HG13 H 1 1.697 0.000 . 2 . . . . A 8 ILE HG13 . 36471 1 84 . 1 . 1 8 8 ILE HG21 H 1 1.042 0.000 . 1 . . . . A 8 ILE HG21 . 36471 1 85 . 1 . 1 8 8 ILE HG22 H 1 1.042 0.000 . 1 . . . . A 8 ILE HG22 . 36471 1 86 . 1 . 1 8 8 ILE HG23 H 1 1.042 0.000 . 1 . . . . A 8 ILE HG23 . 36471 1 87 . 1 . 1 8 8 ILE HD11 H 1 0.735 0.000 . 1 . . . . A 8 ILE HD11 . 36471 1 88 . 1 . 1 8 8 ILE HD12 H 1 0.735 0.000 . 1 . . . . A 8 ILE HD12 . 36471 1 89 . 1 . 1 8 8 ILE HD13 H 1 0.735 0.000 . 1 . . . . A 8 ILE HD13 . 36471 1 90 . 1 . 1 8 8 ILE C C 13 175.818 0.000 . 1 . . . . A 8 ILE C . 36471 1 91 . 1 . 1 8 8 ILE CA C 13 61.580 0.053 . 1 . . . . A 8 ILE CA . 36471 1 92 . 1 . 1 8 8 ILE CB C 13 38.884 0.035 . 1 . . . . A 8 ILE CB . 36471 1 93 . 1 . 1 8 8 ILE CG1 C 13 29.447 0.010 . 1 . . . . A 8 ILE CG1 . 36471 1 94 . 1 . 1 8 8 ILE CG2 C 13 18.578 0.000 . 1 . . . . A 8 ILE CG2 . 36471 1 95 . 1 . 1 8 8 ILE CD1 C 13 15.235 0.000 . 1 . . . . A 8 ILE CD1 . 36471 1 96 . 1 . 1 8 8 ILE N N 15 122.953 0.089 . 1 . . . . A 8 ILE N . 36471 1 97 . 1 . 1 9 9 GLY H H 1 8.512 0.001 . 1 . . . . A 9 GLY H . 36471 1 98 . 1 . 1 9 9 GLY HA2 H 1 4.166 0.006 . 2 . . . . A 9 GLY HA2 . 36471 1 99 . 1 . 1 9 9 GLY HA3 H 1 3.959 0.005 . 2 . . . . A 9 GLY HA3 . 36471 1 100 . 1 . 1 9 9 GLY C C 13 174.714 0.000 . 1 . . . . A 9 GLY C . 36471 1 101 . 1 . 1 9 9 GLY CA C 13 45.333 0.037 . 1 . . . . A 9 GLY CA . 36471 1 102 . 1 . 1 9 9 GLY N N 15 113.379 0.007 . 1 . . . . A 9 GLY N . 36471 1 103 . 1 . 1 10 10 LYS H H 1 8.533 0.001 . 1 . . . . A 10 LYS H . 36471 1 104 . 1 . 1 10 10 LYS HA H 1 4.219 0.002 . 1 . . . . A 10 LYS HA . 36471 1 105 . 1 . 1 10 10 LYS HB2 H 1 1.808 0.002 . 2 . . . . A 10 LYS HB2 . 36471 1 106 . 1 . 1 10 10 LYS HG2 H 1 1.423 0.000 . 2 . . . . A 10 LYS HG2 . 36471 1 107 . 1 . 1 10 10 LYS HD2 H 1 1.561 0.000 . 2 . . . . A 10 LYS HD2 . 36471 1 108 . 1 . 1 10 10 LYS HE2 H 1 2.819 0.000 . 2 . . . . A 10 LYS HE2 . 36471 1 109 . 1 . 1 10 10 LYS C C 13 177.557 0.000 . 1 . . . . A 10 LYS C . 36471 1 110 . 1 . 1 10 10 LYS CA C 13 58.565 0.051 . 1 . . . . A 10 LYS CA . 36471 1 111 . 1 . 1 10 10 LYS CB C 13 32.544 0.016 . 1 . . . . A 10 LYS CB . 36471 1 112 . 1 . 1 10 10 LYS CG C 13 24.677 0.000 . 1 . . . . A 10 LYS CG . 36471 1 113 . 1 . 1 10 10 LYS CD C 13 28.805 0.000 . 1 . . . . A 10 LYS CD . 36471 1 114 . 1 . 1 10 10 LYS CE C 13 41.967 0.000 . 1 . . . . A 10 LYS CE . 36471 1 115 . 1 . 1 10 10 LYS N N 15 118.403 0.014 . 1 . . . . A 10 LYS N . 36471 1 116 . 1 . 1 11 11 ASN H H 1 8.773 0.001 . 1 . . . . A 11 ASN H . 36471 1 117 . 1 . 1 11 11 ASN HA H 1 5.203 0.001 . 1 . . . . A 11 ASN HA . 36471 1 118 . 1 . 1 11 11 ASN HB2 H 1 3.070 0.003 . 2 . . . . A 11 ASN HB2 . 36471 1 119 . 1 . 1 11 11 ASN HB3 H 1 2.629 0.002 . 2 . . . . A 11 ASN HB3 . 36471 1 120 . 1 . 1 11 11 ASN HD21 H 1 7.677 0.000 . 2 . . . . A 11 ASN HD21 . 36471 1 121 . 1 . 1 11 11 ASN HD22 H 1 6.937 0.000 . 2 . . . . A 11 ASN HD22 . 36471 1 122 . 1 . 1 11 11 ASN C C 13 175.184 0.000 . 1 . . . . A 11 ASN C . 36471 1 123 . 1 . 1 11 11 ASN CA C 13 52.506 0.016 . 1 . . . . A 11 ASN CA . 36471 1 124 . 1 . 1 11 11 ASN CB C 13 38.818 0.045 . 1 . . . . A 11 ASN CB . 36471 1 125 . 1 . 1 11 11 ASN N N 15 117.466 0.014 . 1 . . . . A 11 ASN N . 36471 1 126 . 1 . 1 11 11 ASN ND2 N 15 113.413 0.000 . 1 . . . . A 11 ASN ND2 . 36471 1 127 . 1 . 1 12 12 ALA H H 1 7.643 0.001 . 1 . . . . A 12 ALA H . 36471 1 128 . 1 . 1 12 12 ALA HA H 1 4.497 0.001 . 1 . . . . A 12 ALA HA . 36471 1 129 . 1 . 1 12 12 ALA HB1 H 1 1.224 0.000 . 1 . . . . A 12 ALA HB1 . 36471 1 130 . 1 . 1 12 12 ALA HB2 H 1 1.224 0.000 . 1 . . . . A 12 ALA HB2 . 36471 1 131 . 1 . 1 12 12 ALA HB3 H 1 1.224 0.000 . 1 . . . . A 12 ALA HB3 . 36471 1 132 . 1 . 1 12 12 ALA C C 13 176.941 0.000 . 1 . . . . A 12 ALA C . 36471 1 133 . 1 . 1 12 12 ALA CA C 13 53.287 0.016 . 1 . . . . A 12 ALA CA . 36471 1 134 . 1 . 1 12 12 ALA CB C 13 21.318 0.010 . 1 . . . . A 12 ALA CB . 36471 1 135 . 1 . 1 12 12 ALA N N 15 120.754 0.013 . 1 . . . . A 12 ALA N . 36471 1 136 . 1 . 1 13 13 GLY H H 1 8.542 0.001 . 1 . . . . A 13 GLY H . 36471 1 137 . 1 . 1 13 13 GLY HA2 H 1 3.683 0.000 . 2 . . . . A 13 GLY HA2 . 36471 1 138 . 1 . 1 13 13 GLY HA3 H 1 4.415 0.000 . 2 . . . . A 13 GLY HA3 . 36471 1 139 . 1 . 1 13 13 GLY C C 13 175.311 0.000 . 1 . . . . A 13 GLY C . 36471 1 140 . 1 . 1 13 13 GLY CA C 13 44.708 0.009 . 1 . . . . A 13 GLY CA . 36471 1 141 . 1 . 1 13 13 GLY N N 15 106.059 0.010 . 1 . . . . A 13 GLY N . 36471 1 142 . 1 . 1 14 14 TYR H H 1 8.243 0.001 . 1 . . . . A 14 TYR H . 36471 1 143 . 1 . 1 14 14 TYR HA H 1 3.850 0.003 . 1 . . . . A 14 TYR HA . 36471 1 144 . 1 . 1 14 14 TYR HB2 H 1 2.511 0.003 . 2 . . . . A 14 TYR HB2 . 36471 1 145 . 1 . 1 14 14 TYR HB3 H 1 2.360 0.001 . 2 . . . . A 14 TYR HB3 . 36471 1 146 . 1 . 1 14 14 TYR HD1 H 1 6.271 0.000 . 3 . . . . A 14 TYR HD1 . 36471 1 147 . 1 . 1 14 14 TYR HD2 H 1 6.271 0.000 . 3 . . . . A 14 TYR HD2 . 36471 1 148 . 1 . 1 14 14 TYR HE1 H 1 6.065 0.000 . 3 . . . . A 14 TYR HE1 . 36471 1 149 . 1 . 1 14 14 TYR HE2 H 1 6.065 0.000 . 3 . . . . A 14 TYR HE2 . 36471 1 150 . 1 . 1 14 14 TYR C C 13 174.969 0.000 . 1 . . . . A 14 TYR C . 36471 1 151 . 1 . 1 14 14 TYR CA C 13 60.226 0.035 . 1 . . . . A 14 TYR CA . 36471 1 152 . 1 . 1 14 14 TYR CB C 13 38.757 0.017 . 1 . . . . A 14 TYR CB . 36471 1 153 . 1 . 1 14 14 TYR CD2 C 13 132.984 0.000 . 3 . . . . A 14 TYR CD2 . 36471 1 154 . 1 . 1 14 14 TYR CE2 C 13 116.682 0.000 . 3 . . . . A 14 TYR CE2 . 36471 1 155 . 1 . 1 14 14 TYR N N 15 120.666 0.006 . 1 . . . . A 14 TYR N . 36471 1 156 . 1 . 1 15 15 ASP H H 1 8.486 0.001 . 1 . . . . A 15 ASP H . 36471 1 157 . 1 . 1 15 15 ASP HA H 1 4.404 0.000 . 1 . . . . A 15 ASP HA . 36471 1 158 . 1 . 1 15 15 ASP HB2 H 1 1.769 0.000 . 2 . . . . A 15 ASP HB2 . 36471 1 159 . 1 . 1 15 15 ASP HB3 H 1 2.060 0.000 . 2 . . . . A 15 ASP HB3 . 36471 1 160 . 1 . 1 15 15 ASP CA C 13 52.651 0.000 . 1 . . . . A 15 ASP CA . 36471 1 161 . 1 . 1 15 15 ASP CB C 13 40.821 0.018 . 1 . . . . A 15 ASP CB . 36471 1 162 . 1 . 1 15 15 ASP N N 15 128.187 0.012 . 1 . . . . A 15 ASP N . 36471 1 163 . 1 . 1 16 16 GLY HA2 H 1 3.216 0.000 . 2 . . . . A 16 GLY HA2 . 36471 1 164 . 1 . 1 16 16 GLY HA3 H 1 3.909 0.000 . 2 . . . . A 16 GLY HA3 . 36471 1 165 . 1 . 1 16 16 GLY C C 13 172.802 0.000 . 1 . . . . A 16 GLY C . 36471 1 166 . 1 . 1 16 16 GLY CA C 13 43.798 0.028 . 1 . . . . A 16 GLY CA . 36471 1 167 . 1 . 1 17 17 CYS H H 1 8.354 0.001 . 1 . . . . A 17 CYS H . 36471 1 168 . 1 . 1 17 17 CYS HA H 1 4.897 0.000 . 1 . . . . A 17 CYS HA . 36471 1 169 . 1 . 1 17 17 CYS HB2 H 1 3.112 0.000 . 2 . . . . A 17 CYS HB2 . 36471 1 170 . 1 . 1 17 17 CYS HB3 H 1 3.058 0.000 . 2 . . . . A 17 CYS HB3 . 36471 1 171 . 1 . 1 17 17 CYS C C 13 176.728 0.000 . 1 . . . . A 17 CYS C . 36471 1 172 . 1 . 1 17 17 CYS CA C 13 57.689 0.054 . 1 . . . . A 17 CYS CA . 36471 1 173 . 1 . 1 17 17 CYS CB C 13 28.287 0.028 . 1 . . . . A 17 CYS CB . 36471 1 174 . 1 . 1 17 17 CYS N N 15 117.283 0.006 . 1 . . . . A 17 CYS N . 36471 1 175 . 1 . 1 18 18 GLY H H 1 8.613 0.001 . 1 . . . . A 18 GLY H . 36471 1 176 . 1 . 1 18 18 GLY HA2 H 1 4.006 0.000 . 2 . . . . A 18 GLY HA2 . 36471 1 177 . 1 . 1 18 18 GLY HA3 H 1 4.429 0.001 . 2 . . . . A 18 GLY HA3 . 36471 1 178 . 1 . 1 18 18 GLY C C 13 172.926 0.000 . 1 . . . . A 18 GLY C . 36471 1 179 . 1 . 1 18 18 GLY CA C 13 45.681 0.002 . 1 . . . . A 18 GLY CA . 36471 1 180 . 1 . 1 18 18 GLY N N 15 109.836 0.011 . 1 . . . . A 18 GLY N . 36471 1 181 . 1 . 1 19 19 LEU H H 1 9.020 0.001 . 1 . . . . A 19 LEU H . 36471 1 182 . 1 . 1 19 19 LEU HA H 1 4.918 0.003 . 1 . . . . A 19 LEU HA . 36471 1 183 . 1 . 1 19 19 LEU HB2 H 1 1.324 0.002 . 2 . . . . A 19 LEU HB2 . 36471 1 184 . 1 . 1 19 19 LEU HB3 H 1 1.162 0.003 . 2 . . . . A 19 LEU HB3 . 36471 1 185 . 1 . 1 19 19 LEU HG H 1 1.749 0.000 . 1 . . . . A 19 LEU HG . 36471 1 186 . 1 . 1 19 19 LEU HD11 H 1 0.667 0.000 . 2 . . . . A 19 LEU HD11 . 36471 1 187 . 1 . 1 19 19 LEU HD12 H 1 0.667 0.000 . 2 . . . . A 19 LEU HD12 . 36471 1 188 . 1 . 1 19 19 LEU HD13 H 1 0.667 0.000 . 2 . . . . A 19 LEU HD13 . 36471 1 189 . 1 . 1 19 19 LEU HD21 H 1 0.210 0.000 . 2 . . . . A 19 LEU HD21 . 36471 1 190 . 1 . 1 19 19 LEU HD22 H 1 0.210 0.000 . 2 . . . . A 19 LEU HD22 . 36471 1 191 . 1 . 1 19 19 LEU HD23 H 1 0.210 0.000 . 2 . . . . A 19 LEU HD23 . 36471 1 192 . 1 . 1 19 19 LEU C C 13 179.167 0.000 . 1 . . . . A 19 LEU C . 36471 1 193 . 1 . 1 19 19 LEU CA C 13 55.670 0.063 . 1 . . . . A 19 LEU CA . 36471 1 194 . 1 . 1 19 19 LEU CB C 13 40.484 0.017 . 1 . . . . A 19 LEU CB . 36471 1 195 . 1 . 1 19 19 LEU CG C 13 26.758 0.000 . 1 . . . . A 19 LEU CG . 36471 1 196 . 1 . 1 19 19 LEU CD1 C 13 21.610 0.000 . 2 . . . . A 19 LEU CD1 . 36471 1 197 . 1 . 1 19 19 LEU CD2 C 13 24.943 0.000 . 2 . . . . A 19 LEU CD2 . 36471 1 198 . 1 . 1 19 19 LEU N N 15 120.825 0.008 . 1 . . . . A 19 LEU N . 36471 1 199 . 1 . 1 20 20 CYS H H 1 9.268 0.001 . 1 . . . . A 20 CYS H . 36471 1 200 . 1 . 1 20 20 CYS HA H 1 5.218 0.001 . 1 . . . . A 20 CYS HA . 36471 1 201 . 1 . 1 20 20 CYS HB2 H 1 2.274 0.000 . 2 . . . . A 20 CYS HB2 . 36471 1 202 . 1 . 1 20 20 CYS HB3 H 1 2.195 0.000 . 2 . . . . A 20 CYS HB3 . 36471 1 203 . 1 . 1 20 20 CYS C C 13 171.671 0.000 . 1 . . . . A 20 CYS C . 36471 1 204 . 1 . 1 20 20 CYS CA C 13 56.296 0.016 . 1 . . . . A 20 CYS CA . 36471 1 205 . 1 . 1 20 20 CYS CB C 13 31.272 0.002 . 1 . . . . A 20 CYS CB . 36471 1 206 . 1 . 1 20 20 CYS N N 15 118.372 0.010 . 1 . . . . A 20 CYS N . 36471 1 207 . 1 . 1 21 21 LEU H H 1 8.770 0.001 . 1 . . . . A 21 LEU H . 36471 1 208 . 1 . 1 21 21 LEU HA H 1 4.984 0.003 . 1 . . . . A 21 LEU HA . 36471 1 209 . 1 . 1 21 21 LEU HB2 H 1 1.202 0.003 . 2 . . . . A 21 LEU HB2 . 36471 1 210 . 1 . 1 21 21 LEU HB3 H 1 1.395 0.002 . 2 . . . . A 21 LEU HB3 . 36471 1 211 . 1 . 1 21 21 LEU HG H 1 1.567 0.000 . 1 . . . . A 21 LEU HG . 36471 1 212 . 1 . 1 21 21 LEU HD11 H 1 0.599 0.000 . 2 . . . . A 21 LEU HD11 . 36471 1 213 . 1 . 1 21 21 LEU HD12 H 1 0.599 0.000 . 2 . . . . A 21 LEU HD12 . 36471 1 214 . 1 . 1 21 21 LEU HD13 H 1 0.599 0.000 . 2 . . . . A 21 LEU HD13 . 36471 1 215 . 1 . 1 21 21 LEU HD21 H 1 0.778 0.000 . 2 . . . . A 21 LEU HD21 . 36471 1 216 . 1 . 1 21 21 LEU HD22 H 1 0.778 0.000 . 2 . . . . A 21 LEU HD22 . 36471 1 217 . 1 . 1 21 21 LEU HD23 H 1 0.778 0.000 . 2 . . . . A 21 LEU HD23 . 36471 1 218 . 1 . 1 21 21 LEU C C 13 176.333 0.000 . 1 . . . . A 21 LEU C . 36471 1 219 . 1 . 1 21 21 LEU CA C 13 53.438 0.027 . 1 . . . . A 21 LEU CA . 36471 1 220 . 1 . 1 21 21 LEU CB C 13 45.474 0.005 . 1 . . . . A 21 LEU CB . 36471 1 221 . 1 . 1 21 21 LEU CG C 13 27.686 0.000 . 1 . . . . A 21 LEU CG . 36471 1 222 . 1 . 1 21 21 LEU CD1 C 13 25.150 0.000 . 2 . . . . A 21 LEU CD1 . 36471 1 223 . 1 . 1 21 21 LEU CD2 C 13 26.459 0.000 . 2 . . . . A 21 LEU CD2 . 36471 1 224 . 1 . 1 21 21 LEU N N 15 119.717 0.008 . 1 . . . . A 21 LEU N . 36471 1 225 . 1 . 1 22 22 ALA H H 1 8.467 0.001 . 1 . . . . A 22 ALA H . 36471 1 226 . 1 . 1 22 22 ALA HA H 1 4.850 0.003 . 1 . . . . A 22 ALA HA . 36471 1 227 . 1 . 1 22 22 ALA HB1 H 1 -0.272 0.002 . 1 . . . . A 22 ALA HB1 . 36471 1 228 . 1 . 1 22 22 ALA HB2 H 1 -0.272 0.002 . 1 . . . . A 22 ALA HB2 . 36471 1 229 . 1 . 1 22 22 ALA HB3 H 1 -0.272 0.002 . 1 . . . . A 22 ALA HB3 . 36471 1 230 . 1 . 1 22 22 ALA C C 13 174.129 0.000 . 1 . . . . A 22 ALA C . 36471 1 231 . 1 . 1 22 22 ALA CA C 13 50.143 0.024 . 1 . . . . A 22 ALA CA . 36471 1 232 . 1 . 1 22 22 ALA CB C 13 20.314 0.056 . 1 . . . . A 22 ALA CB . 36471 1 233 . 1 . 1 22 22 ALA N N 15 121.454 0.025 . 1 . . . . A 22 ALA N . 36471 1 234 . 1 . 1 23 23 ALA H H 1 8.023 0.001 . 1 . . . . A 23 ALA H . 36471 1 235 . 1 . 1 23 23 ALA HA H 1 4.850 0.003 . 1 . . . . A 23 ALA HA . 36471 1 236 . 1 . 1 23 23 ALA HB1 H 1 1.051 0.000 . 1 . . . . A 23 ALA HB1 . 36471 1 237 . 1 . 1 23 23 ALA HB2 H 1 1.051 0.000 . 1 . . . . A 23 ALA HB2 . 36471 1 238 . 1 . 1 23 23 ALA HB3 H 1 1.051 0.000 . 1 . . . . A 23 ALA HB3 . 36471 1 239 . 1 . 1 23 23 ALA C C 13 176.084 0.000 . 1 . . . . A 23 ALA C . 36471 1 240 . 1 . 1 23 23 ALA CA C 13 49.704 0.086 . 1 . . . . A 23 ALA CA . 36471 1 241 . 1 . 1 23 23 ALA CB C 13 20.191 0.022 . 1 . . . . A 23 ALA CB . 36471 1 242 . 1 . 1 23 23 ALA N N 15 123.602 0.071 . 1 . . . . A 23 ALA N . 36471 1 243 . 1 . 1 24 24 ILE H H 1 9.007 0.001 . 1 . . . . A 24 ILE H . 36471 1 244 . 1 . 1 24 24 ILE HA H 1 4.590 0.001 . 1 . . . . A 24 ILE HA . 36471 1 245 . 1 . 1 24 24 ILE HB H 1 1.479 0.000 . 1 . . . . A 24 ILE HB . 36471 1 246 . 1 . 1 24 24 ILE HG12 H 1 0.790 0.000 . 2 . . . . A 24 ILE HG12 . 36471 1 247 . 1 . 1 24 24 ILE HG13 H 1 0.547 0.000 . 2 . . . . A 24 ILE HG13 . 36471 1 248 . 1 . 1 24 24 ILE HG21 H 1 0.143 0.000 . 1 . . . . A 24 ILE HG21 . 36471 1 249 . 1 . 1 24 24 ILE HG22 H 1 0.143 0.000 . 1 . . . . A 24 ILE HG22 . 36471 1 250 . 1 . 1 24 24 ILE HG23 H 1 0.143 0.000 . 1 . . . . A 24 ILE HG23 . 36471 1 251 . 1 . 1 24 24 ILE HD11 H 1 -0.021 0.000 . 1 . . . . A 24 ILE HD11 . 36471 1 252 . 1 . 1 24 24 ILE HD12 H 1 -0.021 0.000 . 1 . . . . A 24 ILE HD12 . 36471 1 253 . 1 . 1 24 24 ILE HD13 H 1 -0.021 0.000 . 1 . . . . A 24 ILE HD13 . 36471 1 254 . 1 . 1 24 24 ILE C C 13 175.400 0.000 . 1 . . . . A 24 ILE C . 36471 1 255 . 1 . 1 24 24 ILE CA C 13 58.749 0.036 . 1 . . . . A 24 ILE CA . 36471 1 256 . 1 . 1 24 24 ILE CB C 13 38.774 0.029 . 1 . . . . A 24 ILE CB . 36471 1 257 . 1 . 1 24 24 ILE CG1 C 13 26.516 0.005 . 1 . . . . A 24 ILE CG1 . 36471 1 258 . 1 . 1 24 24 ILE CG2 C 13 17.101 0.000 . 1 . . . . A 24 ILE CG2 . 36471 1 259 . 1 . 1 24 24 ILE CD1 C 13 11.464 0.000 . 1 . . . . A 24 ILE CD1 . 36471 1 260 . 1 . 1 24 24 ILE N N 15 124.405 0.010 . 1 . . . . A 24 ILE N . 36471 1 261 . 1 . 1 25 25 SER H H 1 8.739 0.001 . 1 . . . . A 25 SER H . 36471 1 262 . 1 . 1 25 25 SER HA H 1 4.583 0.000 . 1 . . . . A 25 SER HA . 36471 1 263 . 1 . 1 25 25 SER HB2 H 1 3.562 0.000 . 2 . . . . A 25 SER HB2 . 36471 1 264 . 1 . 1 25 25 SER HB3 H 1 3.629 0.000 . 2 . . . . A 25 SER HB3 . 36471 1 265 . 1 . 1 25 25 SER C C 13 174.597 0.000 . 1 . . . . A 25 SER C . 36471 1 266 . 1 . 1 25 25 SER CA C 13 56.725 0.029 . 1 . . . . A 25 SER CA . 36471 1 267 . 1 . 1 25 25 SER CB C 13 64.954 0.024 . 1 . . . . A 25 SER CB . 36471 1 268 . 1 . 1 25 25 SER N N 15 120.117 0.010 . 1 . . . . A 25 SER N . 36471 1 269 . 1 . 1 26 26 GLU H H 1 9.367 0.001 . 1 . . . . A 26 GLU H . 36471 1 270 . 1 . 1 26 26 GLU HA H 1 3.813 0.001 . 1 . . . . A 26 GLU HA . 36471 1 271 . 1 . 1 26 26 GLU HB2 H 1 2.103 0.003 . 2 . . . . A 26 GLU HB2 . 36471 1 272 . 1 . 1 26 26 GLU HG2 H 1 2.215 0.000 . 2 . . . . A 26 GLU HG2 . 36471 1 273 . 1 . 1 26 26 GLU HG3 H 1 2.313 0.000 . 2 . . . . A 26 GLU HG3 . 36471 1 274 . 1 . 1 26 26 GLU C C 13 175.706 0.000 . 1 . . . . A 26 GLU C . 36471 1 275 . 1 . 1 26 26 GLU CA C 13 57.792 0.017 . 1 . . . . A 26 GLU CA . 36471 1 276 . 1 . 1 26 26 GLU CB C 13 26.972 0.016 . 1 . . . . A 26 GLU CB . 36471 1 277 . 1 . 1 26 26 GLU CG C 13 36.259 0.020 . 1 . . . . A 26 GLU CG . 36471 1 278 . 1 . 1 26 26 GLU N N 15 126.780 0.008 . 1 . . . . A 26 GLU N . 36471 1 279 . 1 . 1 27 27 ASN H H 1 8.750 0.000 . 1 . . . . A 27 ASN H . 36471 1 280 . 1 . 1 27 27 ASN HA H 1 4.406 0.002 . 1 . . . . A 27 ASN HA . 36471 1 281 . 1 . 1 27 27 ASN HB2 H 1 2.849 0.001 . 2 . . . . A 27 ASN HB2 . 36471 1 282 . 1 . 1 27 27 ASN HB3 H 1 3.267 0.006 . 2 . . . . A 27 ASN HB3 . 36471 1 283 . 1 . 1 27 27 ASN HD21 H 1 6.869 0.000 . 2 . . . . A 27 ASN HD21 . 36471 1 284 . 1 . 1 27 27 ASN HD22 H 1 7.633 0.000 . 2 . . . . A 27 ASN HD22 . 36471 1 285 . 1 . 1 27 27 ASN C C 13 173.382 0.000 . 1 . . . . A 27 ASN C . 36471 1 286 . 1 . 1 27 27 ASN CA C 13 54.523 0.015 . 1 . . . . A 27 ASN CA . 36471 1 287 . 1 . 1 27 27 ASN CB C 13 38.794 0.010 . 1 . . . . A 27 ASN CB . 36471 1 288 . 1 . 1 27 27 ASN N N 15 111.740 0.011 . 1 . . . . A 27 ASN N . 36471 1 289 . 1 . 1 27 27 ASN ND2 N 15 112.880 0.002 . 1 . . . . A 27 ASN ND2 . 36471 1 290 . 1 . 1 28 28 GLU H H 1 7.868 0.001 . 1 . . . . A 28 GLU H . 36471 1 291 . 1 . 1 28 28 GLU HA H 1 4.966 0.001 . 1 . . . . A 28 GLU HA . 36471 1 292 . 1 . 1 28 28 GLU HB2 H 1 1.847 0.005 . 2 . . . . A 28 GLU HB2 . 36471 1 293 . 1 . 1 28 28 GLU HB3 H 1 1.966 0.009 . 2 . . . . A 28 GLU HB3 . 36471 1 294 . 1 . 1 28 28 GLU HG2 H 1 2.196 0.000 . 2 . . . . A 28 GLU HG2 . 36471 1 295 . 1 . 1 28 28 GLU C C 13 174.041 0.000 . 1 . . . . A 28 GLU C . 36471 1 296 . 1 . 1 28 28 GLU CA C 13 55.065 0.035 . 1 . . . . A 28 GLU CA . 36471 1 297 . 1 . 1 28 28 GLU CB C 13 33.906 0.061 . 1 . . . . A 28 GLU CB . 36471 1 298 . 1 . 1 28 28 GLU CG C 13 36.652 0.000 . 1 . . . . A 28 GLU CG . 36471 1 299 . 1 . 1 28 28 GLU N N 15 118.890 0.014 . 1 . . . . A 28 GLU N . 36471 1 300 . 1 . 1 29 29 ALA H H 1 8.878 0.001 . 1 . . . . A 29 ALA H . 36471 1 301 . 1 . 1 29 29 ALA HA H 1 4.787 0.000 . 1 . . . . A 29 ALA HA . 36471 1 302 . 1 . 1 29 29 ALA HB1 H 1 0.812 0.001 . 1 . . . . A 29 ALA HB1 . 36471 1 303 . 1 . 1 29 29 ALA HB2 H 1 0.812 0.001 . 1 . . . . A 29 ALA HB2 . 36471 1 304 . 1 . 1 29 29 ALA HB3 H 1 0.812 0.001 . 1 . . . . A 29 ALA HB3 . 36471 1 305 . 1 . 1 29 29 ALA C C 13 175.970 0.000 . 1 . . . . A 29 ALA C . 36471 1 306 . 1 . 1 29 29 ALA CA C 13 50.494 0.020 . 1 . . . . A 29 ALA CA . 36471 1 307 . 1 . 1 29 29 ALA CB C 13 17.739 0.009 . 1 . . . . A 29 ALA CB . 36471 1 308 . 1 . 1 29 29 ALA N N 15 124.948 0.008 . 1 . . . . A 29 ALA N . 36471 1 309 . 1 . 1 30 30 ILE H H 1 8.391 0.001 . 1 . . . . A 30 ILE H . 36471 1 310 . 1 . 1 30 30 ILE HA H 1 4.227 0.002 . 1 . . . . A 30 ILE HA . 36471 1 311 . 1 . 1 30 30 ILE HB H 1 1.957 0.002 . 1 . . . . A 30 ILE HB . 36471 1 312 . 1 . 1 30 30 ILE HG12 H 1 1.190 0.000 . 2 . . . . A 30 ILE HG12 . 36471 1 313 . 1 . 1 30 30 ILE HG13 H 1 0.869 0.000 . 2 . . . . A 30 ILE HG13 . 36471 1 314 . 1 . 1 30 30 ILE HG21 H 1 0.980 0.000 . 1 . . . . A 30 ILE HG21 . 36471 1 315 . 1 . 1 30 30 ILE HG22 H 1 0.980 0.000 . 1 . . . . A 30 ILE HG22 . 36471 1 316 . 1 . 1 30 30 ILE HG23 H 1 0.980 0.000 . 1 . . . . A 30 ILE HG23 . 36471 1 317 . 1 . 1 30 30 ILE HD11 H 1 0.829 0.000 . 1 . . . . A 30 ILE HD11 . 36471 1 318 . 1 . 1 30 30 ILE HD12 H 1 0.829 0.000 . 1 . . . . A 30 ILE HD12 . 36471 1 319 . 1 . 1 30 30 ILE HD13 H 1 0.829 0.000 . 1 . . . . A 30 ILE HD13 . 36471 1 320 . 1 . 1 30 30 ILE C C 13 176.275 0.000 . 1 . . . . A 30 ILE C . 36471 1 321 . 1 . 1 30 30 ILE CA C 13 62.127 0.053 . 1 . . . . A 30 ILE CA . 36471 1 322 . 1 . 1 30 30 ILE CB C 13 38.818 0.035 . 1 . . . . A 30 ILE CB . 36471 1 323 . 1 . 1 30 30 ILE CG1 C 13 26.345 0.007 . 1 . . . . A 30 ILE CG1 . 36471 1 324 . 1 . 1 30 30 ILE CG2 C 13 19.327 0.000 . 1 . . . . A 30 ILE CG2 . 36471 1 325 . 1 . 1 30 30 ILE CD1 C 13 14.404 0.000 . 1 . . . . A 30 ILE CD1 . 36471 1 326 . 1 . 1 30 30 ILE N N 15 119.798 0.007 . 1 . . . . A 30 ILE N . 36471 1 327 . 1 . 1 31 31 LYS H H 1 7.297 0.001 . 1 . . . . A 31 LYS H . 36471 1 328 . 1 . 1 31 31 LYS HA H 1 4.682 0.000 . 1 . . . . A 31 LYS HA . 36471 1 329 . 1 . 1 31 31 LYS HB2 H 1 1.574 0.005 . 2 . . . . A 31 LYS HB2 . 36471 1 330 . 1 . 1 31 31 LYS HB3 H 1 1.598 0.000 . 2 . . . . A 31 LYS HB3 . 36471 1 331 . 1 . 1 31 31 LYS HG2 H 1 1.161 0.000 . 2 . . . . A 31 LYS HG2 . 36471 1 332 . 1 . 1 31 31 LYS HD2 H 1 1.518 0.000 . 2 . . . . A 31 LYS HD2 . 36471 1 333 . 1 . 1 31 31 LYS HD3 H 1 1.589 0.000 . 2 . . . . A 31 LYS HD3 . 36471 1 334 . 1 . 1 31 31 LYS HE2 H 1 2.730 0.000 . 2 . . . . A 31 LYS HE2 . 36471 1 335 . 1 . 1 31 31 LYS HE3 H 1 2.654 0.000 . 2 . . . . A 31 LYS HE3 . 36471 1 336 . 1 . 1 31 31 LYS C C 13 174.553 0.000 . 1 . . . . A 31 LYS C . 36471 1 337 . 1 . 1 31 31 LYS CA C 13 56.009 0.021 . 1 . . . . A 31 LYS CA . 36471 1 338 . 1 . 1 31 31 LYS CB C 13 36.279 0.010 . 1 . . . . A 31 LYS CB . 36471 1 339 . 1 . 1 31 31 LYS CG C 13 24.971 0.000 . 1 . . . . A 31 LYS CG . 36471 1 340 . 1 . 1 31 31 LYS CD C 13 28.702 0.001 . 1 . . . . A 31 LYS CD . 36471 1 341 . 1 . 1 31 31 LYS CE C 13 41.974 0.003 . 1 . . . . A 31 LYS CE . 36471 1 342 . 1 . 1 31 31 LYS N N 15 120.007 0.010 . 1 . . . . A 31 LYS N . 36471 1 343 . 1 . 1 32 32 VAL H H 1 8.509 0.001 . 1 . . . . A 32 VAL H . 36471 1 344 . 1 . 1 32 32 VAL HA H 1 5.049 0.003 . 1 . . . . A 32 VAL HA . 36471 1 345 . 1 . 1 32 32 VAL HB H 1 1.565 0.003 . 1 . . . . A 32 VAL HB . 36471 1 346 . 1 . 1 32 32 VAL HG11 H 1 0.465 0.000 . 2 . . . . A 32 VAL HG11 . 36471 1 347 . 1 . 1 32 32 VAL HG12 H 1 0.465 0.000 . 2 . . . . A 32 VAL HG12 . 36471 1 348 . 1 . 1 32 32 VAL HG13 H 1 0.465 0.000 . 2 . . . . A 32 VAL HG13 . 36471 1 349 . 1 . 1 32 32 VAL HG21 H 1 0.475 0.000 . 2 . . . . A 32 VAL HG21 . 36471 1 350 . 1 . 1 32 32 VAL HG22 H 1 0.475 0.000 . 2 . . . . A 32 VAL HG22 . 36471 1 351 . 1 . 1 32 32 VAL HG23 H 1 0.475 0.000 . 2 . . . . A 32 VAL HG23 . 36471 1 352 . 1 . 1 32 32 VAL C C 13 174.748 0.000 . 1 . . . . A 32 VAL C . 36471 1 353 . 1 . 1 32 32 VAL CA C 13 59.198 0.055 . 1 . . . . A 32 VAL CA . 36471 1 354 . 1 . 1 32 32 VAL CB C 13 35.312 0.047 . 1 . . . . A 32 VAL CB . 36471 1 355 . 1 . 1 32 32 VAL CG1 C 13 21.954 0.000 . 2 . . . . A 32 VAL CG1 . 36471 1 356 . 1 . 1 32 32 VAL CG2 C 13 18.854 0.000 . 2 . . . . A 32 VAL CG2 . 36471 1 357 . 1 . 1 32 32 VAL N N 15 118.067 0.012 . 1 . . . . A 32 VAL N . 36471 1 358 . 1 . 1 33 33 LYS H H 1 8.469 0.001 . 1 . . . . A 33 LYS H . 36471 1 359 . 1 . 1 33 33 LYS HA H 1 4.647 0.005 . 1 . . . . A 33 LYS HA . 36471 1 360 . 1 . 1 33 33 LYS HB2 H 1 1.618 0.002 . 2 . . . . A 33 LYS HB2 . 36471 1 361 . 1 . 1 33 33 LYS HB3 H 1 1.438 0.002 . 2 . . . . A 33 LYS HB3 . 36471 1 362 . 1 . 1 33 33 LYS HG2 H 1 1.321 0.000 . 2 . . . . A 33 LYS HG2 . 36471 1 363 . 1 . 1 33 33 LYS HD2 H 1 1.699 0.000 . 2 . . . . A 33 LYS HD2 . 36471 1 364 . 1 . 1 33 33 LYS HE2 H 1 2.891 0.000 . 2 . . . . A 33 LYS HE2 . 36471 1 365 . 1 . 1 33 33 LYS C C 13 175.352 0.000 . 1 . . . . A 33 LYS C . 36471 1 366 . 1 . 1 33 33 LYS CA C 13 54.791 0.023 . 1 . . . . A 33 LYS CA . 36471 1 367 . 1 . 1 33 33 LYS CB C 13 36.109 0.036 . 1 . . . . A 33 LYS CB . 36471 1 368 . 1 . 1 33 33 LYS CG C 13 25.082 0.000 . 1 . . . . A 33 LYS CG . 36471 1 369 . 1 . 1 33 33 LYS CD C 13 29.435 0.000 . 1 . . . . A 33 LYS CD . 36471 1 370 . 1 . 1 33 33 LYS CE C 13 41.857 0.000 . 1 . . . . A 33 LYS CE . 36471 1 371 . 1 . 1 33 33 LYS N N 15 122.638 0.004 . 1 . . . . A 33 LYS N . 36471 1 372 . 1 . 1 34 34 TYR H H 1 9.698 0.001 . 1 . . . . A 34 TYR H . 36471 1 373 . 1 . 1 34 34 TYR HA H 1 4.304 0.004 . 1 . . . . A 34 TYR HA . 36471 1 374 . 1 . 1 34 34 TYR HB2 H 1 2.910 0.001 . 2 . . . . A 34 TYR HB2 . 36471 1 375 . 1 . 1 34 34 TYR HB3 H 1 3.129 0.000 . 2 . . . . A 34 TYR HB3 . 36471 1 376 . 1 . 1 34 34 TYR HE1 H 1 6.599 0.000 . 3 . . . . A 34 TYR HE1 . 36471 1 377 . 1 . 1 34 34 TYR HE2 H 1 6.599 0.000 . 3 . . . . A 34 TYR HE2 . 36471 1 378 . 1 . 1 34 34 TYR C C 13 177.786 0.000 . 1 . . . . A 34 TYR C . 36471 1 379 . 1 . 1 34 34 TYR CA C 13 59.509 0.046 . 1 . . . . A 34 TYR CA . 36471 1 380 . 1 . 1 34 34 TYR CB C 13 37.861 0.007 . 1 . . . . A 34 TYR CB . 36471 1 381 . 1 . 1 34 34 TYR CE1 C 13 118.269 0.000 . 3 . . . . A 34 TYR CE1 . 36471 1 382 . 1 . 1 34 34 TYR N N 15 125.750 0.011 . 1 . . . . A 34 TYR N . 36471 1 383 . 1 . 1 35 35 LEU H H 1 8.357 0.001 . 1 . . . . A 35 LEU H . 36471 1 384 . 1 . 1 35 35 LEU HA H 1 3.803 0.000 . 1 . . . . A 35 LEU HA . 36471 1 385 . 1 . 1 35 35 LEU HB2 H 1 1.177 0.000 . 2 . . . . A 35 LEU HB2 . 36471 1 386 . 1 . 1 35 35 LEU HB3 H 1 0.682 0.001 . 2 . . . . A 35 LEU HB3 . 36471 1 387 . 1 . 1 35 35 LEU HG H 1 0.200 0.000 . 1 . . . . A 35 LEU HG . 36471 1 388 . 1 . 1 35 35 LEU HD11 H 1 -1.064 0.000 . 2 . . . . A 35 LEU HD11 . 36471 1 389 . 1 . 1 35 35 LEU HD12 H 1 -1.064 0.000 . 2 . . . . A 35 LEU HD12 . 36471 1 390 . 1 . 1 35 35 LEU HD13 H 1 -1.064 0.000 . 2 . . . . A 35 LEU HD13 . 36471 1 391 . 1 . 1 35 35 LEU HD21 H 1 0.556 0.000 . 2 . . . . A 35 LEU HD21 . 36471 1 392 . 1 . 1 35 35 LEU HD22 H 1 0.556 0.000 . 2 . . . . A 35 LEU HD22 . 36471 1 393 . 1 . 1 35 35 LEU HD23 H 1 0.556 0.000 . 2 . . . . A 35 LEU HD23 . 36471 1 394 . 1 . 1 35 35 LEU C C 13 177.180 0.000 . 1 . . . . A 35 LEU C . 36471 1 395 . 1 . 1 35 35 LEU CA C 13 58.355 0.055 . 1 . . . . A 35 LEU CA . 36471 1 396 . 1 . 1 35 35 LEU CB C 13 40.310 0.015 . 1 . . . . A 35 LEU CB . 36471 1 397 . 1 . 1 35 35 LEU CG C 13 27.187 0.000 . 1 . . . . A 35 LEU CG . 36471 1 398 . 1 . 1 35 35 LEU CD1 C 13 23.672 0.000 . 2 . . . . A 35 LEU CD1 . 36471 1 399 . 1 . 1 35 35 LEU CD2 C 13 23.235 0.000 . 2 . . . . A 35 LEU CD2 . 36471 1 400 . 1 . 1 35 35 LEU N N 15 126.949 0.012 . 1 . . . . A 35 LEU N . 36471 1 401 . 1 . 1 36 36 ARG H H 1 8.934 0.001 . 1 . . . . A 36 ARG H . 36471 1 402 . 1 . 1 36 36 ARG HA H 1 4.053 0.002 . 1 . . . . A 36 ARG HA . 36471 1 403 . 1 . 1 36 36 ARG HB2 H 1 1.953 0.004 . 2 . . . . A 36 ARG HB2 . 36471 1 404 . 1 . 1 36 36 ARG HB3 H 1 1.665 0.003 . 2 . . . . A 36 ARG HB3 . 36471 1 405 . 1 . 1 36 36 ARG HG2 H 1 1.320 0.000 . 2 . . . . A 36 ARG HG2 . 36471 1 406 . 1 . 1 36 36 ARG HG3 H 1 1.565 0.000 . 2 . . . . A 36 ARG HG3 . 36471 1 407 . 1 . 1 36 36 ARG HD2 H 1 3.091 0.000 . 2 . . . . A 36 ARG HD2 . 36471 1 408 . 1 . 1 36 36 ARG HD3 H 1 3.013 0.000 . 2 . . . . A 36 ARG HD3 . 36471 1 409 . 1 . 1 36 36 ARG HE H 1 7.491 0.000 . 1 . . . . A 36 ARG HE . 36471 1 410 . 1 . 1 36 36 ARG C C 13 174.927 0.000 . 1 . . . . A 36 ARG C . 36471 1 411 . 1 . 1 36 36 ARG CA C 13 57.773 0.062 . 1 . . . . A 36 ARG CA . 36471 1 412 . 1 . 1 36 36 ARG CB C 13 28.654 0.012 . 1 . . . . A 36 ARG CB . 36471 1 413 . 1 . 1 36 36 ARG CG C 13 27.080 0.037 . 1 . . . . A 36 ARG CG . 36471 1 414 . 1 . 1 36 36 ARG CD C 13 43.186 0.008 . 1 . . . . A 36 ARG CD . 36471 1 415 . 1 . 1 36 36 ARG N N 15 113.477 0.008 . 1 . . . . A 36 ARG N . 36471 1 416 . 1 . 1 36 36 ARG NE N 15 86.18 0.000 . 1 . . . . A 36 ARG NE . 36471 1 417 . 1 . 1 37 37 ASP H H 1 7.051 0.001 . 1 . . . . A 37 ASP H . 36471 1 418 . 1 . 1 37 37 ASP HA H 1 4.671 0.005 . 1 . . . . A 37 ASP HA . 36471 1 419 . 1 . 1 37 37 ASP HB2 H 1 2.749 0.001 . 2 . . . . A 37 ASP HB2 . 36471 1 420 . 1 . 1 37 37 ASP C C 13 176.937 0.000 . 1 . . . . A 37 ASP C . 36471 1 421 . 1 . 1 37 37 ASP CA C 13 55.509 0.027 . 1 . . . . A 37 ASP CA . 36471 1 422 . 1 . 1 37 37 ASP CB C 13 41.564 0.014 . 1 . . . . A 37 ASP CB . 36471 1 423 . 1 . 1 37 37 ASP N N 15 117.830 0.006 . 1 . . . . A 37 ASP N . 36471 1 424 . 1 . 1 38 38 ILE H H 1 7.709 0.001 . 1 . . . . A 38 ILE H . 36471 1 425 . 1 . 1 38 38 ILE HA H 1 3.734 0.001 . 1 . . . . A 38 ILE HA . 36471 1 426 . 1 . 1 38 38 ILE HB H 1 1.662 0.001 . 1 . . . . A 38 ILE HB . 36471 1 427 . 1 . 1 38 38 ILE HG12 H 1 0.843 0.000 . 2 . . . . A 38 ILE HG12 . 36471 1 428 . 1 . 1 38 38 ILE HG13 H 1 1.800 0.000 . 2 . . . . A 38 ILE HG13 . 36471 1 429 . 1 . 1 38 38 ILE HG21 H 1 0.975 0.000 . 1 . . . . A 38 ILE HG21 . 36471 1 430 . 1 . 1 38 38 ILE HG22 H 1 0.975 0.000 . 1 . . . . A 38 ILE HG22 . 36471 1 431 . 1 . 1 38 38 ILE HG23 H 1 0.975 0.000 . 1 . . . . A 38 ILE HG23 . 36471 1 432 . 1 . 1 38 38 ILE HD11 H 1 0.722 0.000 . 1 . . . . A 38 ILE HD11 . 36471 1 433 . 1 . 1 38 38 ILE HD12 H 1 0.722 0.000 . 1 . . . . A 38 ILE HD12 . 36471 1 434 . 1 . 1 38 38 ILE HD13 H 1 0.722 0.000 . 1 . . . . A 38 ILE HD13 . 36471 1 435 . 1 . 1 38 38 ILE C C 13 176.142 0.000 . 1 . . . . A 38 ILE C . 36471 1 436 . 1 . 1 38 38 ILE CA C 13 64.299 0.046 . 1 . . . . A 38 ILE CA . 36471 1 437 . 1 . 1 38 38 ILE CB C 13 40.222 0.055 . 1 . . . . A 38 ILE CB . 36471 1 438 . 1 . 1 38 38 ILE CG1 C 13 27.755 0.046 . 1 . . . . A 38 ILE CG1 . 36471 1 439 . 1 . 1 38 38 ILE CG2 C 13 19.310 0.000 . 1 . . . . A 38 ILE CG2 . 36471 1 440 . 1 . 1 38 38 ILE CD1 C 13 14.463 0.000 . 1 . . . . A 38 ILE CD1 . 36471 1 441 . 1 . 1 38 38 ILE N N 15 121.075 0.014 . 1 . . . . A 38 ILE N . 36471 1 442 . 1 . 1 39 39 CYS H H 1 8.370 0.001 . 1 . . . . A 39 CYS H . 36471 1 443 . 1 . 1 39 39 CYS HA H 1 4.804 0.000 . 1 . . . . A 39 CYS HA . 36471 1 444 . 1 . 1 39 39 CYS HB2 H 1 2.441 0.000 . 2 . . . . A 39 CYS HB2 . 36471 1 445 . 1 . 1 39 39 CYS HB3 H 1 2.866 0.000 . 2 . . . . A 39 CYS HB3 . 36471 1 446 . 1 . 1 39 39 CYS CA C 13 55.231 0.000 . 1 . . . . A 39 CYS CA . 36471 1 447 . 1 . 1 39 39 CYS CB C 13 29.516 0.010 . 1 . . . . A 39 CYS CB . 36471 1 448 . 1 . 1 39 39 CYS N N 15 114.705 0.012 . 1 . . . . A 39 CYS N . 36471 1 449 . 1 . 1 40 40 PRO HA H 1 4.508 0.000 . 1 . . . . A 40 PRO HA . 36471 1 450 . 1 . 1 40 40 PRO HB2 H 1 1.890 0.000 . 2 . . . . A 40 PRO HB2 . 36471 1 451 . 1 . 1 40 40 PRO HB3 H 1 2.419 0.000 . 2 . . . . A 40 PRO HB3 . 36471 1 452 . 1 . 1 40 40 PRO HG2 H 1 1.920 0.000 . 2 . . . . A 40 PRO HG2 . 36471 1 453 . 1 . 1 40 40 PRO HG3 H 1 2.004 0.000 . 2 . . . . A 40 PRO HG3 . 36471 1 454 . 1 . 1 40 40 PRO HD2 H 1 3.601 0.000 . 2 . . . . A 40 PRO HD2 . 36471 1 455 . 1 . 1 40 40 PRO HD3 H 1 3.662 0.000 . 2 . . . . A 40 PRO HD3 . 36471 1 456 . 1 . 1 40 40 PRO C C 13 176.050 0.000 . 1 . . . . A 40 PRO C . 36471 1 457 . 1 . 1 40 40 PRO CA C 13 64.286 0.045 . 1 . . . . A 40 PRO CA . 36471 1 458 . 1 . 1 40 40 PRO CB C 13 31.650 0.013 . 1 . . . . A 40 PRO CB . 36471 1 459 . 1 . 1 40 40 PRO CG C 13 27.522 0.004 . 1 . . . . A 40 PRO CG . 36471 1 460 . 1 . 1 40 40 PRO CD C 13 50.457 0.008 . 1 . . . . A 40 PRO CD . 36471 1 461 . 1 . 1 41 41 ASP H H 1 9.493 0.001 . 1 . . . . A 41 ASP H . 36471 1 462 . 1 . 1 41 41 ASP HA H 1 4.356 0.003 . 1 . . . . A 41 ASP HA . 36471 1 463 . 1 . 1 41 41 ASP HB2 H 1 2.915 0.004 . 2 . . . . A 41 ASP HB2 . 36471 1 464 . 1 . 1 41 41 ASP HB3 H 1 2.681 0.000 . 2 . . . . A 41 ASP HB3 . 36471 1 465 . 1 . 1 41 41 ASP C C 13 176.097 0.000 . 1 . . . . A 41 ASP C . 36471 1 466 . 1 . 1 41 41 ASP CA C 13 52.684 0.020 . 1 . . . . A 41 ASP CA . 36471 1 467 . 1 . 1 41 41 ASP CB C 13 38.068 0.041 . 1 . . . . A 41 ASP CB . 36471 1 468 . 1 . 1 41 41 ASP N N 15 111.892 0.011 . 1 . . . . A 41 ASP N . 36471 1 469 . 1 . 1 42 42 TYR H H 1 8.142 0.001 . 1 . . . . A 42 TYR H . 36471 1 470 . 1 . 1 42 42 TYR HA H 1 3.584 0.003 . 1 . . . . A 42 TYR HA . 36471 1 471 . 1 . 1 42 42 TYR HB2 H 1 1.594 0.000 . 2 . . . . A 42 TYR HB2 . 36471 1 472 . 1 . 1 42 42 TYR HB3 H 1 2.382 0.001 . 2 . . . . A 42 TYR HB3 . 36471 1 473 . 1 . 1 42 42 TYR HE1 H 1 6.350 0.000 . 3 . . . . A 42 TYR HE1 . 36471 1 474 . 1 . 1 42 42 TYR HE2 H 1 6.350 0.000 . 3 . . . . A 42 TYR HE2 . 36471 1 475 . 1 . 1 42 42 TYR C C 13 175.193 0.000 . 1 . . . . A 42 TYR C . 36471 1 476 . 1 . 1 42 42 TYR CA C 13 59.694 0.037 . 1 . . . . A 42 TYR CA . 36471 1 477 . 1 . 1 42 42 TYR CB C 13 36.813 0.014 . 1 . . . . A 42 TYR CB . 36471 1 478 . 1 . 1 42 42 TYR CE2 C 13 117.782 0.000 . 3 . . . . A 42 TYR CE2 . 36471 1 479 . 1 . 1 42 42 TYR N N 15 123.086 0.006 . 1 . . . . A 42 TYR N . 36471 1 480 . 1 . 1 43 43 ASP H H 1 7.677 0.001 . 1 . . . . A 43 ASP H . 36471 1 481 . 1 . 1 43 43 ASP HA H 1 4.396 0.000 . 1 . . . . A 43 ASP HA . 36471 1 482 . 1 . 1 43 43 ASP HB2 H 1 2.373 0.000 . 2 . . . . A 43 ASP HB2 . 36471 1 483 . 1 . 1 43 43 ASP HB3 H 1 2.767 0.000 . 2 . . . . A 43 ASP HB3 . 36471 1 484 . 1 . 1 43 43 ASP CA C 13 52.364 0.004 . 1 . . . . A 43 ASP CA . 36471 1 485 . 1 . 1 43 43 ASP CB C 13 40.450 0.010 . 1 . . . . A 43 ASP CB . 36471 1 486 . 1 . 1 43 43 ASP N N 15 129.136 0.008 . 1 . . . . A 43 ASP N . 36471 1 487 . 1 . 1 44 44 GLY HA2 H 1 3.507 0.000 . 2 . . . . A 44 GLY HA2 . 36471 1 488 . 1 . 1 44 44 GLY HA3 H 1 4.075 0.000 . 2 . . . . A 44 GLY HA3 . 36471 1 489 . 1 . 1 44 44 GLY C C 13 172.577 0.000 . 1 . . . . A 44 GLY C . 36471 1 490 . 1 . 1 44 44 GLY CA C 13 44.792 0.020 . 1 . . . . A 44 GLY CA . 36471 1 491 . 1 . 1 45 45 ASP H H 1 8.787 0.001 . 1 . . . . A 45 ASP H . 36471 1 492 . 1 . 1 45 45 ASP HA H 1 4.757 0.001 . 1 . . . . A 45 ASP HA . 36471 1 493 . 1 . 1 45 45 ASP HB2 H 1 2.728 0.007 . 2 . . . . A 45 ASP HB2 . 36471 1 494 . 1 . 1 45 45 ASP HB3 H 1 2.469 0.001 . 2 . . . . A 45 ASP HB3 . 36471 1 495 . 1 . 1 45 45 ASP C C 13 175.154 0.000 . 1 . . . . A 45 ASP C . 36471 1 496 . 1 . 1 45 45 ASP CA C 13 53.458 0.040 . 1 . . . . A 45 ASP CA . 36471 1 497 . 1 . 1 45 45 ASP CB C 13 40.723 0.015 . 1 . . . . A 45 ASP CB . 36471 1 498 . 1 . 1 45 45 ASP N N 15 118.402 0.008 . 1 . . . . A 45 ASP N . 36471 1 499 . 1 . 1 46 46 ASP H H 1 8.385 0.002 . 1 . . . . A 46 ASP H . 36471 1 500 . 1 . 1 46 46 ASP HA H 1 4.288 0.002 . 1 . . . . A 46 ASP HA . 36471 1 501 . 1 . 1 46 46 ASP HB2 H 1 2.717 0.000 . 2 . . . . A 46 ASP HB2 . 36471 1 502 . 1 . 1 46 46 ASP HB3 H 1 2.792 0.000 . 2 . . . . A 46 ASP HB3 . 36471 1 503 . 1 . 1 46 46 ASP C C 13 174.455 0.000 . 1 . . . . A 46 ASP C . 36471 1 504 . 1 . 1 46 46 ASP CA C 13 56.066 0.023 . 1 . . . . A 46 ASP CA . 36471 1 505 . 1 . 1 46 46 ASP CB C 13 39.818 0.024 . 1 . . . . A 46 ASP CB . 36471 1 506 . 1 . 1 46 46 ASP N N 15 114.893 0.020 . 1 . . . . A 46 ASP N . 36471 1 507 . 1 . 1 47 47 LYS H H 1 7.078 0.001 . 1 . . . . A 47 LYS H . 36471 1 508 . 1 . 1 47 47 LYS HA H 1 4.473 0.003 . 1 . . . . A 47 LYS HA . 36471 1 509 . 1 . 1 47 47 LYS HB2 H 1 1.748 0.000 . 2 . . . . A 47 LYS HB2 . 36471 1 510 . 1 . 1 47 47 LYS HB3 H 1 1.904 0.000 . 2 . . . . A 47 LYS HB3 . 36471 1 511 . 1 . 1 47 47 LYS HG2 H 1 1.341 0.000 . 2 . . . . A 47 LYS HG2 . 36471 1 512 . 1 . 1 47 47 LYS HG3 H 1 1.469 0.000 . 2 . . . . A 47 LYS HG3 . 36471 1 513 . 1 . 1 47 47 LYS HD2 H 1 1.693 0.000 . 2 . . . . A 47 LYS HD2 . 36471 1 514 . 1 . 1 47 47 LYS HE2 H 1 3.016 0.000 . 2 . . . . A 47 LYS HE2 . 36471 1 515 . 1 . 1 47 47 LYS C C 13 177.754 0.000 . 1 . . . . A 47 LYS C . 36471 1 516 . 1 . 1 47 47 LYS CA C 13 54.763 0.022 . 1 . . . . A 47 LYS CA . 36471 1 517 . 1 . 1 47 47 LYS CB C 13 33.104 0.006 . 1 . . . . A 47 LYS CB . 36471 1 518 . 1 . 1 47 47 LYS CG C 13 24.738 0.006 . 1 . . . . A 47 LYS CG . 36471 1 519 . 1 . 1 47 47 LYS CD C 13 28.854 0.000 . 1 . . . . A 47 LYS CD . 36471 1 520 . 1 . 1 47 47 LYS CE C 13 42.256 0.000 . 1 . . . . A 47 LYS CE . 36471 1 521 . 1 . 1 47 47 LYS N N 15 116.033 0.012 . 1 . . . . A 47 LYS N . 36471 1 522 . 1 . 1 48 48 ALA H H 1 8.931 0.000 . 1 . . . . A 48 ALA H . 36471 1 523 . 1 . 1 48 48 ALA HA H 1 3.939 0.001 . 1 . . . . A 48 ALA HA . 36471 1 524 . 1 . 1 48 48 ALA HB1 H 1 1.499 0.001 . 1 . . . . A 48 ALA HB1 . 36471 1 525 . 1 . 1 48 48 ALA HB2 H 1 1.499 0.001 . 1 . . . . A 48 ALA HB2 . 36471 1 526 . 1 . 1 48 48 ALA HB3 H 1 1.499 0.001 . 1 . . . . A 48 ALA HB3 . 36471 1 527 . 1 . 1 48 48 ALA C C 13 180.155 0.000 . 1 . . . . A 48 ALA C . 36471 1 528 . 1 . 1 48 48 ALA CA C 13 56.138 0.015 . 1 . . . . A 48 ALA CA . 36471 1 529 . 1 . 1 48 48 ALA CB C 13 19.059 0.009 . 1 . . . . A 48 ALA CB . 36471 1 530 . 1 . 1 48 48 ALA N N 15 126.112 0.012 . 1 . . . . A 48 ALA N . 36471 1 531 . 1 . 1 49 49 GLU H H 1 9.268 0.001 . 1 . . . . A 49 GLU H . 36471 1 532 . 1 . 1 49 49 GLU HA H 1 4.205 0.001 . 1 . . . . A 49 GLU HA . 36471 1 533 . 1 . 1 49 49 GLU HB3 H 1 2.134 0.002 . 2 . . . . A 49 GLU HB3 . 36471 1 534 . 1 . 1 49 49 GLU HG2 H 1 2.374 0.000 . 2 . . . . A 49 GLU HG2 . 36471 1 535 . 1 . 1 49 49 GLU HG3 H 1 2.340 0.000 . 2 . . . . A 49 GLU HG3 . 36471 1 536 . 1 . 1 49 49 GLU C C 13 178.801 0.000 . 1 . . . . A 49 GLU C . 36471 1 537 . 1 . 1 49 49 GLU CA C 13 58.922 0.029 . 1 . . . . A 49 GLU CA . 36471 1 538 . 1 . 1 49 49 GLU CB C 13 28.641 0.022 . 1 . . . . A 49 GLU CB . 36471 1 539 . 1 . 1 49 49 GLU CG C 13 36.440 0.013 . 1 . . . . A 49 GLU CG . 36471 1 540 . 1 . 1 49 49 GLU N N 15 114.570 0.007 . 1 . . . . A 49 GLU N . 36471 1 541 . 1 . 1 50 50 ASP H H 1 8.700 0.000 . 1 . . . . A 50 ASP H . 36471 1 542 . 1 . 1 50 50 ASP HA H 1 4.697 0.003 . 1 . . . . A 50 ASP HA . 36471 1 543 . 1 . 1 50 50 ASP HB2 H 1 2.990 0.004 . 2 . . . . A 50 ASP HB2 . 36471 1 544 . 1 . 1 50 50 ASP C C 13 179.653 0.000 . 1 . . . . A 50 ASP C . 36471 1 545 . 1 . 1 50 50 ASP CA C 13 57.446 0.068 . 1 . . . . A 50 ASP CA . 36471 1 546 . 1 . 1 50 50 ASP CB C 13 39.341 0.013 . 1 . . . . A 50 ASP CB . 36471 1 547 . 1 . 1 50 50 ASP N N 15 123.511 0.014 . 1 . . . . A 50 ASP N . 36471 1 548 . 1 . 1 51 51 TRP H H 1 7.927 0.003 . 1 . . . . A 51 TRP H . 36471 1 549 . 1 . 1 51 51 TRP HA H 1 4.864 0.000 . 1 . . . . A 51 TRP HA . 36471 1 550 . 1 . 1 51 51 TRP HB2 H 1 3.229 0.000 . 2 . . . . A 51 TRP HB2 . 36471 1 551 . 1 . 1 51 51 TRP HB3 H 1 3.409 0.004 . 2 . . . . A 51 TRP HB3 . 36471 1 552 . 1 . 1 51 51 TRP HD1 H 1 7.153 0.000 . 1 . . . . A 51 TRP HD1 . 36471 1 553 . 1 . 1 51 51 TRP HE1 H 1 10.176 0.000 . 1 . . . . A 51 TRP HE1 . 36471 1 554 . 1 . 1 51 51 TRP HE3 H 1 7.571 0.000 . 1 . . . . A 51 TRP HE3 . 36471 1 555 . 1 . 1 51 51 TRP HZ2 H 1 7.195 0.000 . 1 . . . . A 51 TRP HZ2 . 36471 1 556 . 1 . 1 51 51 TRP HZ3 H 1 6.972 0.000 . 1 . . . . A 51 TRP HZ3 . 36471 1 557 . 1 . 1 51 51 TRP HH2 H 1 6.740 0.000 . 1 . . . . A 51 TRP HH2 . 36471 1 558 . 1 . 1 51 51 TRP C C 13 179.236 0.000 . 1 . . . . A 51 TRP C . 36471 1 559 . 1 . 1 51 51 TRP CA C 13 59.761 0.056 . 1 . . . . A 51 TRP CA . 36471 1 560 . 1 . 1 51 51 TRP CB C 13 30.226 0.010 . 1 . . . . A 51 TRP CB . 36471 1 561 . 1 . 1 51 51 TRP CD1 C 13 125.996 0.000 . 1 . . . . A 51 TRP CD1 . 36471 1 562 . 1 . 1 51 51 TRP CE3 C 13 120.013 0.000 . 1 . . . . A 51 TRP CE3 . 36471 1 563 . 1 . 1 51 51 TRP CZ2 C 13 114.814 0.000 . 1 . . . . A 51 TRP CZ2 . 36471 1 564 . 1 . 1 51 51 TRP CZ3 C 13 122.131 0.000 . 1 . . . . A 51 TRP CZ3 . 36471 1 565 . 1 . 1 51 51 TRP CH2 C 13 123.647 0.000 . 1 . . . . A 51 TRP CH2 . 36471 1 566 . 1 . 1 51 51 TRP N N 15 118.171 0.012 . 1 . . . . A 51 TRP N . 36471 1 567 . 1 . 1 51 51 TRP NE1 N 15 127.613 0.000 . 1 . . . . A 51 TRP NE1 . 36471 1 568 . 1 . 1 52 52 LEU H H 1 7.928 0.001 . 1 . . . . A 52 LEU H . 36471 1 569 . 1 . 1 52 52 LEU HA H 1 4.203 0.004 . 1 . . . . A 52 LEU HA . 36471 1 570 . 1 . 1 52 52 LEU HB2 H 1 1.965 0.002 . 2 . . . . A 52 LEU HB2 . 36471 1 571 . 1 . 1 52 52 LEU HB3 H 1 1.664 0.002 . 2 . . . . A 52 LEU HB3 . 36471 1 572 . 1 . 1 52 52 LEU HG H 1 1.850 0.000 . 1 . . . . A 52 LEU HG . 36471 1 573 . 1 . 1 52 52 LEU HD11 H 1 1.021 0.000 . 2 . . . . A 52 LEU HD11 . 36471 1 574 . 1 . 1 52 52 LEU HD12 H 1 1.021 0.000 . 2 . . . . A 52 LEU HD12 . 36471 1 575 . 1 . 1 52 52 LEU HD13 H 1 1.021 0.000 . 2 . . . . A 52 LEU HD13 . 36471 1 576 . 1 . 1 52 52 LEU HD21 H 1 0.927 0.000 . 2 . . . . A 52 LEU HD21 . 36471 1 577 . 1 . 1 52 52 LEU HD22 H 1 0.927 0.000 . 2 . . . . A 52 LEU HD22 . 36471 1 578 . 1 . 1 52 52 LEU HD23 H 1 0.927 0.000 . 2 . . . . A 52 LEU HD23 . 36471 1 579 . 1 . 1 52 52 LEU C C 13 178.536 0.000 . 1 . . . . A 52 LEU C . 36471 1 580 . 1 . 1 52 52 LEU CA C 13 58.095 0.010 . 1 . . . . A 52 LEU CA . 36471 1 581 . 1 . 1 52 52 LEU CB C 13 40.948 0.012 . 1 . . . . A 52 LEU CB . 36471 1 582 . 1 . 1 52 52 LEU CG C 13 27.447 0.000 . 1 . . . . A 52 LEU CG . 36471 1 583 . 1 . 1 52 52 LEU CD1 C 13 24.889 0.000 . 2 . . . . A 52 LEU CD1 . 36471 1 584 . 1 . 1 52 52 LEU CD2 C 13 22.965 0.000 . 2 . . . . A 52 LEU CD2 . 36471 1 585 . 1 . 1 52 52 LEU N N 15 120.561 0.007 . 1 . . . . A 52 LEU N . 36471 1 586 . 1 . 1 53 53 ARG H H 1 7.326 0.001 . 1 . . . . A 53 ARG H . 36471 1 587 . 1 . 1 53 53 ARG HA H 1 4.322 0.003 . 1 . . . . A 53 ARG HA . 36471 1 588 . 1 . 1 53 53 ARG HB2 H 1 1.866 0.002 . 2 . . . . A 53 ARG HB2 . 36471 1 589 . 1 . 1 53 53 ARG HB3 H 1 1.730 0.004 . 2 . . . . A 53 ARG HB3 . 36471 1 590 . 1 . 1 53 53 ARG HG2 H 1 1.297 0.000 . 2 . . . . A 53 ARG HG2 . 36471 1 591 . 1 . 1 53 53 ARG HG3 H 1 0.903 0.000 . 2 . . . . A 53 ARG HG3 . 36471 1 592 . 1 . 1 53 53 ARG HD2 H 1 2.979 0.000 . 2 . . . . A 53 ARG HD2 . 36471 1 593 . 1 . 1 53 53 ARG HD3 H 1 2.888 0.000 . 2 . . . . A 53 ARG HD3 . 36471 1 594 . 1 . 1 53 53 ARG HE H 1 6.907 0.000 . 1 . . . . A 53 ARG HE . 36471 1 595 . 1 . 1 53 53 ARG C C 13 177.901 0.000 . 1 . . . . A 53 ARG C . 36471 1 596 . 1 . 1 53 53 ARG CA C 13 57.484 0.079 . 1 . . . . A 53 ARG CA . 36471 1 597 . 1 . 1 53 53 ARG CB C 13 31.290 0.038 . 1 . . . . A 53 ARG CB . 36471 1 598 . 1 . 1 53 53 ARG CG C 13 26.945 0.010 . 1 . . . . A 53 ARG CG . 36471 1 599 . 1 . 1 53 53 ARG CD C 13 43.116 0.001 . 1 . . . . A 53 ARG CD . 36471 1 600 . 1 . 1 53 53 ARG N N 15 116.576 0.011 . 1 . . . . A 53 ARG N . 36471 1 601 . 1 . 1 53 53 ARG NE N 15 84.53 0.000 . 1 . . . . A 53 ARG NE . 36471 1 602 . 1 . 1 54 54 TRP H H 1 8.032 0.001 . 1 . . . . A 54 TRP H . 36471 1 603 . 1 . 1 54 54 TRP HA H 1 4.218 0.002 . 1 . . . . A 54 TRP HA . 36471 1 604 . 1 . 1 54 54 TRP HB2 H 1 2.563 0.001 . 2 . . . . A 54 TRP HB2 . 36471 1 605 . 1 . 1 54 54 TRP HB3 H 1 3.408 0.000 . 2 . . . . A 54 TRP HB3 . 36471 1 606 . 1 . 1 54 54 TRP HD1 H 1 7.652 0.000 . 1 . . . . A 54 TRP HD1 . 36471 1 607 . 1 . 1 54 54 TRP HE1 H 1 10.658 0.000 . 1 . . . . A 54 TRP HE1 . 36471 1 608 . 1 . 1 54 54 TRP HE3 H 1 7.808 0.000 . 1 . . . . A 54 TRP HE3 . 36471 1 609 . 1 . 1 54 54 TRP HZ2 H 1 7.614 0.000 . 1 . . . . A 54 TRP HZ2 . 36471 1 610 . 1 . 1 54 54 TRP HZ3 H 1 7.020 0.000 . 1 . . . . A 54 TRP HZ3 . 36471 1 611 . 1 . 1 54 54 TRP HH2 H 1 7.004 0.000 . 1 . . . . A 54 TRP HH2 . 36471 1 612 . 1 . 1 54 54 TRP C C 13 177.552 0.000 . 1 . . . . A 54 TRP C . 36471 1 613 . 1 . 1 54 54 TRP CA C 13 60.102 0.036 . 1 . . . . A 54 TRP CA . 36471 1 614 . 1 . 1 54 54 TRP CB C 13 30.215 0.011 . 1 . . . . A 54 TRP CB . 36471 1 615 . 1 . 1 54 54 TRP CD1 C 13 127.043 0.000 . 1 . . . . A 54 TRP CD1 . 36471 1 616 . 1 . 1 54 54 TRP CE3 C 13 120.301 0.000 . 1 . . . . A 54 TRP CE3 . 36471 1 617 . 1 . 1 54 54 TRP CZ2 C 13 114.188 0.000 . 1 . . . . A 54 TRP CZ2 . 36471 1 618 . 1 . 1 54 54 TRP CZ3 C 13 123.023 0.000 . 1 . . . . A 54 TRP CZ3 . 36471 1 619 . 1 . 1 54 54 TRP CH2 C 13 125.248 0.000 . 1 . . . . A 54 TRP CH2 . 36471 1 620 . 1 . 1 54 54 TRP N N 15 117.290 0.015 . 1 . . . . A 54 TRP N . 36471 1 621 . 1 . 1 54 54 TRP NE1 N 15 129.454 0.000 . 1 . . . . A 54 TRP NE1 . 36471 1 622 . 1 . 1 55 55 GLY H H 1 8.788 0.001 . 1 . . . . A 55 GLY H . 36471 1 623 . 1 . 1 55 55 GLY HA2 H 1 4.178 0.005 . 2 . . . . A 55 GLY HA2 . 36471 1 624 . 1 . 1 55 55 GLY C C 13 173.710 0.000 . 1 . . . . A 55 GLY C . 36471 1 625 . 1 . 1 55 55 GLY CA C 13 46.891 0.077 . 1 . . . . A 55 GLY CA . 36471 1 626 . 1 . 1 55 55 GLY N N 15 106.154 0.012 . 1 . . . . A 55 GLY N . 36471 1 627 . 1 . 1 56 56 THR H H 1 7.206 0.001 . 1 . . . . A 56 THR H . 36471 1 628 . 1 . 1 56 56 THR HA H 1 4.260 0.000 . 1 . . . . A 56 THR HA . 36471 1 629 . 1 . 1 56 56 THR HB H 1 4.479 0.000 . 1 . . . . A 56 THR HB . 36471 1 630 . 1 . 1 56 56 THR HG21 H 1 1.202 0.000 . 1 . . . . A 56 THR HG21 . 36471 1 631 . 1 . 1 56 56 THR HG22 H 1 1.202 0.000 . 1 . . . . A 56 THR HG22 . 36471 1 632 . 1 . 1 56 56 THR HG23 H 1 1.202 0.000 . 1 . . . . A 56 THR HG23 . 36471 1 633 . 1 . 1 56 56 THR C C 13 174.670 0.000 . 1 . . . . A 56 THR C . 36471 1 634 . 1 . 1 56 56 THR CA C 13 60.742 0.048 . 1 . . . . A 56 THR CA . 36471 1 635 . 1 . 1 56 56 THR CB C 13 69.040 0.000 . 1 . . . . A 56 THR CB . 36471 1 636 . 1 . 1 56 56 THR CG2 C 13 21.536 0.000 . 1 . . . . A 56 THR CG2 . 36471 1 637 . 1 . 1 56 56 THR N N 15 104.345 0.012 . 1 . . . . A 56 THR N . 36471 1 638 . 1 . 1 57 57 ASP H H 1 7.582 0.001 . 1 . . . . A 57 ASP H . 36471 1 639 . 1 . 1 57 57 ASP HA H 1 4.477 0.000 . 1 . . . . A 57 ASP HA . 36471 1 640 . 1 . 1 57 57 ASP HB2 H 1 3.036 0.001 . 2 . . . . A 57 ASP HB2 . 36471 1 641 . 1 . 1 57 57 ASP HB3 H 1 2.850 0.001 . 2 . . . . A 57 ASP HB3 . 36471 1 642 . 1 . 1 57 57 ASP C C 13 178.518 0.000 . 1 . . . . A 57 ASP C . 36471 1 643 . 1 . 1 57 57 ASP CA C 13 55.263 0.029 . 1 . . . . A 57 ASP CA . 36471 1 644 . 1 . 1 57 57 ASP CB C 13 44.255 0.019 . 1 . . . . A 57 ASP CB . 36471 1 645 . 1 . 1 57 57 ASP N N 15 125.100 0.016 . 1 . . . . A 57 ASP N . 36471 1 646 . 1 . 1 58 58 SER H H 1 9.386 0.001 . 1 . . . . A 58 SER H . 36471 1 647 . 1 . 1 58 58 SER HA H 1 4.011 0.013 . 1 . . . . A 58 SER HA . 36471 1 648 . 1 . 1 58 58 SER C C 13 176.863 0.000 . 1 . . . . A 58 SER C . 36471 1 649 . 1 . 1 58 58 SER CA C 13 62.575 0.059 . 1 . . . . A 58 SER CA . 36471 1 650 . 1 . 1 58 58 SER N N 15 124.880 0.012 . 1 . . . . A 58 SER N . 36471 1 651 . 1 . 1 59 59 ARG H H 1 9.705 0.001 . 1 . . . . A 59 ARG H . 36471 1 652 . 1 . 1 59 59 ARG HA H 1 4.186 0.001 . 1 . . . . A 59 ARG HA . 36471 1 653 . 1 . 1 59 59 ARG HB2 H 1 2.093 0.006 . 2 . . . . A 59 ARG HB2 . 36471 1 654 . 1 . 1 59 59 ARG HB3 H 1 1.911 0.000 . 2 . . . . A 59 ARG HB3 . 36471 1 655 . 1 . 1 59 59 ARG HG2 H 1 1.809 0.000 . 2 . . . . A 59 ARG HG2 . 36471 1 656 . 1 . 1 59 59 ARG HG3 H 1 1.980 0.000 . 2 . . . . A 59 ARG HG3 . 36471 1 657 . 1 . 1 59 59 ARG HD2 H 1 3.391 0.000 . 2 . . . . A 59 ARG HD2 . 36471 1 658 . 1 . 1 59 59 ARG HD3 H 1 3.471 0.000 . 2 . . . . A 59 ARG HD3 . 36471 1 659 . 1 . 1 59 59 ARG HE H 1 8.452 0.000 . 1 . . . . A 59 ARG HE . 36471 1 660 . 1 . 1 59 59 ARG C C 13 180.447 0.000 . 1 . . . . A 59 ARG C . 36471 1 661 . 1 . 1 59 59 ARG CA C 13 58.966 0.039 . 1 . . . . A 59 ARG CA . 36471 1 662 . 1 . 1 59 59 ARG CB C 13 30.160 0.036 . 1 . . . . A 59 ARG CB . 36471 1 663 . 1 . 1 59 59 ARG CG C 13 26.277 0.004 . 1 . . . . A 59 ARG CG . 36471 1 664 . 1 . 1 59 59 ARG CD C 13 43.367 0.003 . 1 . . . . A 59 ARG CD . 36471 1 665 . 1 . 1 59 59 ARG N N 15 123.459 0.015 . 1 . . . . A 59 ARG N . 36471 1 666 . 1 . 1 59 59 ARG NE N 15 86.4 0.000 . 1 . . . . A 59 ARG NE . 36471 1 667 . 1 . 1 60 60 VAL H H 1 7.411 0.001 . 1 . . . . A 60 VAL H . 36471 1 668 . 1 . 1 60 60 VAL HA H 1 3.636 0.004 . 1 . . . . A 60 VAL HA . 36471 1 669 . 1 . 1 60 60 VAL HB H 1 2.607 0.000 . 1 . . . . A 60 VAL HB . 36471 1 670 . 1 . 1 60 60 VAL HG11 H 1 1.151 0.000 . 2 . . . . A 60 VAL HG11 . 36471 1 671 . 1 . 1 60 60 VAL HG12 H 1 1.151 0.000 . 2 . . . . A 60 VAL HG12 . 36471 1 672 . 1 . 1 60 60 VAL HG13 H 1 1.151 0.000 . 2 . . . . A 60 VAL HG13 . 36471 1 673 . 1 . 1 60 60 VAL HG21 H 1 1.315 0.000 . 2 . . . . A 60 VAL HG21 . 36471 1 674 . 1 . 1 60 60 VAL HG22 H 1 1.315 0.000 . 2 . . . . A 60 VAL HG22 . 36471 1 675 . 1 . 1 60 60 VAL HG23 H 1 1.315 0.000 . 2 . . . . A 60 VAL HG23 . 36471 1 676 . 1 . 1 60 60 VAL C C 13 177.309 0.000 . 1 . . . . A 60 VAL C . 36471 1 677 . 1 . 1 60 60 VAL CA C 13 66.791 0.068 . 1 . . . . A 60 VAL CA . 36471 1 678 . 1 . 1 60 60 VAL CB C 13 31.667 0.042 . 1 . . . . A 60 VAL CB . 36471 1 679 . 1 . 1 60 60 VAL CG1 C 13 21.905 0.000 . 2 . . . . A 60 VAL CG1 . 36471 1 680 . 1 . 1 60 60 VAL CG2 C 13 24.429 0.000 . 2 . . . . A 60 VAL CG2 . 36471 1 681 . 1 . 1 60 60 VAL N N 15 122.706 0.014 . 1 . . . . A 60 VAL N . 36471 1 682 . 1 . 1 61 61 LYS H H 1 7.905 0.001 . 1 . . . . A 61 LYS H . 36471 1 683 . 1 . 1 61 61 LYS HA H 1 3.961 0.000 . 1 . . . . A 61 LYS HA . 36471 1 684 . 1 . 1 61 61 LYS HB2 H 1 1.818 0.003 . 2 . . . . A 61 LYS HB2 . 36471 1 685 . 1 . 1 61 61 LYS HG2 H 1 1.475 0.000 . 2 . . . . A 61 LYS HG2 . 36471 1 686 . 1 . 1 61 61 LYS HG3 H 1 1.398 0.000 . 2 . . . . A 61 LYS HG3 . 36471 1 687 . 1 . 1 61 61 LYS HD2 H 1 1.625 0.000 . 2 . . . . A 61 LYS HD2 . 36471 1 688 . 1 . 1 61 61 LYS HE2 H 1 2.944 0.000 . 2 . . . . A 61 LYS HE2 . 36471 1 689 . 1 . 1 61 61 LYS C C 13 179.406 0.000 . 1 . . . . A 61 LYS C . 36471 1 690 . 1 . 1 61 61 LYS CA C 13 59.378 0.130 . 1 . . . . A 61 LYS CA . 36471 1 691 . 1 . 1 61 61 LYS CB C 13 31.649 0.012 . 1 . . . . A 61 LYS CB . 36471 1 692 . 1 . 1 61 61 LYS CG C 13 24.650 0.006 . 1 . . . . A 61 LYS CG . 36471 1 693 . 1 . 1 61 61 LYS CD C 13 28.985 0.000 . 1 . . . . A 61 LYS CD . 36471 1 694 . 1 . 1 61 61 LYS CE C 13 41.850 0.000 . 1 . . . . A 61 LYS CE . 36471 1 695 . 1 . 1 61 61 LYS N N 15 118.278 0.017 . 1 . . . . A 61 LYS N . 36471 1 696 . 1 . 1 62 62 ALA H H 1 7.889 0.001 . 1 . . . . A 62 ALA H . 36471 1 697 . 1 . 1 62 62 ALA HA H 1 4.113 0.002 . 1 . . . . A 62 ALA HA . 36471 1 698 . 1 . 1 62 62 ALA HB1 H 1 1.478 0.001 . 1 . . . . A 62 ALA HB1 . 36471 1 699 . 1 . 1 62 62 ALA HB2 H 1 1.478 0.001 . 1 . . . . A 62 ALA HB2 . 36471 1 700 . 1 . 1 62 62 ALA HB3 H 1 1.478 0.001 . 1 . . . . A 62 ALA HB3 . 36471 1 701 . 1 . 1 62 62 ALA C C 13 180.331 0.000 . 1 . . . . A 62 ALA C . 36471 1 702 . 1 . 1 62 62 ALA CA C 13 55.063 0.057 . 1 . . . . A 62 ALA CA . 36471 1 703 . 1 . 1 62 62 ALA CB C 13 18.190 0.044 . 1 . . . . A 62 ALA CB . 36471 1 704 . 1 . 1 62 62 ALA N N 15 119.892 0.018 . 1 . . . . A 62 ALA N . 36471 1 705 . 1 . 1 63 63 ALA H H 1 7.737 0.001 . 1 . . . . A 63 ALA H . 36471 1 706 . 1 . 1 63 63 ALA HA H 1 4.165 0.002 . 1 . . . . A 63 ALA HA . 36471 1 707 . 1 . 1 63 63 ALA HB1 H 1 1.446 0.002 . 1 . . . . A 63 ALA HB1 . 36471 1 708 . 1 . 1 63 63 ALA HB2 H 1 1.446 0.002 . 1 . . . . A 63 ALA HB2 . 36471 1 709 . 1 . 1 63 63 ALA HB3 H 1 1.446 0.002 . 1 . . . . A 63 ALA HB3 . 36471 1 710 . 1 . 1 63 63 ALA C C 13 179.961 0.000 . 1 . . . . A 63 ALA C . 36471 1 711 . 1 . 1 63 63 ALA CA C 13 54.741 0.055 . 1 . . . . A 63 ALA CA . 36471 1 712 . 1 . 1 63 63 ALA CB C 13 18.313 0.025 . 1 . . . . A 63 ALA CB . 36471 1 713 . 1 . 1 63 63 ALA N N 15 121.935 0.011 . 1 . . . . A 63 ALA N . 36471 1 714 . 1 . 1 64 64 ALA H H 1 8.534 0.001 . 1 . . . . A 64 ALA H . 36471 1 715 . 1 . 1 64 64 ALA HA H 1 3.869 0.002 . 1 . . . . A 64 ALA HA . 36471 1 716 . 1 . 1 64 64 ALA HB1 H 1 1.359 0.002 . 1 . . . . A 64 ALA HB1 . 36471 1 717 . 1 . 1 64 64 ALA HB2 H 1 1.359 0.002 . 1 . . . . A 64 ALA HB2 . 36471 1 718 . 1 . 1 64 64 ALA HB3 H 1 1.359 0.002 . 1 . . . . A 64 ALA HB3 . 36471 1 719 . 1 . 1 64 64 ALA C C 13 179.207 0.000 . 1 . . . . A 64 ALA C . 36471 1 720 . 1 . 1 64 64 ALA CA C 13 55.302 0.035 . 1 . . . . A 64 ALA CA . 36471 1 721 . 1 . 1 64 64 ALA CB C 13 17.549 0.015 . 1 . . . . A 64 ALA CB . 36471 1 722 . 1 . 1 64 64 ALA N N 15 121.278 0.013 . 1 . . . . A 64 ALA N . 36471 1 723 . 1 . 1 65 65 LEU H H 1 7.765 0.001 . 1 . . . . A 65 LEU H . 36471 1 724 . 1 . 1 65 65 LEU HA H 1 4.016 0.002 . 1 . . . . A 65 LEU HA . 36471 1 725 . 1 . 1 65 65 LEU HB2 H 1 1.734 0.003 . 2 . . . . A 65 LEU HB2 . 36471 1 726 . 1 . 1 65 65 LEU HB3 H 1 1.605 0.003 . 2 . . . . A 65 LEU HB3 . 36471 1 727 . 1 . 1 65 65 LEU HG H 1 1.668 0.000 . 1 . . . . A 65 LEU HG . 36471 1 728 . 1 . 1 65 65 LEU HD11 H 1 0.844 0.000 . 2 . . . . A 65 LEU HD11 . 36471 1 729 . 1 . 1 65 65 LEU HD12 H 1 0.844 0.000 . 2 . . . . A 65 LEU HD12 . 36471 1 730 . 1 . 1 65 65 LEU HD13 H 1 0.844 0.000 . 2 . . . . A 65 LEU HD13 . 36471 1 731 . 1 . 1 65 65 LEU HD21 H 1 0.860 0.000 . 2 . . . . A 65 LEU HD21 . 36471 1 732 . 1 . 1 65 65 LEU HD22 H 1 0.860 0.000 . 2 . . . . A 65 LEU HD22 . 36471 1 733 . 1 . 1 65 65 LEU HD23 H 1 0.860 0.000 . 2 . . . . A 65 LEU HD23 . 36471 1 734 . 1 . 1 65 65 LEU C C 13 179.887 0.000 . 1 . . . . A 65 LEU C . 36471 1 735 . 1 . 1 65 65 LEU CA C 13 57.803 0.049 . 1 . . . . A 65 LEU CA . 36471 1 736 . 1 . 1 65 65 LEU CB C 13 41.947 0.007 . 1 . . . . A 65 LEU CB . 36471 1 737 . 1 . 1 65 65 LEU CG C 13 26.946 0.000 . 1 . . . . A 65 LEU CG . 36471 1 738 . 1 . 1 65 65 LEU CD1 C 13 24.128 0.000 . 2 . . . . A 65 LEU CD1 . 36471 1 739 . 1 . 1 65 65 LEU CD2 C 13 24.698 0.000 . 2 . . . . A 65 LEU CD2 . 36471 1 740 . 1 . 1 65 65 LEU N N 15 118.074 0.006 . 1 . . . . A 65 LEU N . 36471 1 741 . 1 . 1 66 66 GLU H H 1 7.450 0.001 . 1 . . . . A 66 GLU H . 36471 1 742 . 1 . 1 66 66 GLU HA H 1 3.987 0.003 . 1 . . . . A 66 GLU HA . 36471 1 743 . 1 . 1 66 66 GLU HB2 H 1 2.119 0.002 . 2 . . . . A 66 GLU HB2 . 36471 1 744 . 1 . 1 66 66 GLU HG2 H 1 2.398 0.000 . 2 . . . . A 66 GLU HG2 . 36471 1 745 . 1 . 1 66 66 GLU C C 13 179.365 0.000 . 1 . . . . A 66 GLU C . 36471 1 746 . 1 . 1 66 66 GLU CA C 13 59.221 0.058 . 1 . . . . A 66 GLU CA . 36471 1 747 . 1 . 1 66 66 GLU CB C 13 29.552 0.017 . 1 . . . . A 66 GLU CB . 36471 1 748 . 1 . 1 66 66 GLU CG C 13 36.285 0.000 . 1 . . . . A 66 GLU CG . 36471 1 749 . 1 . 1 66 66 GLU N N 15 118.152 0.007 . 1 . . . . A 66 GLU N . 36471 1 750 . 1 . 1 67 67 MET H H 1 7.599 0.001 . 1 . . . . A 67 MET H . 36471 1 751 . 1 . 1 67 67 MET HA H 1 3.939 0.000 . 1 . . . . A 67 MET HA . 36471 1 752 . 1 . 1 67 67 MET HB2 H 1 2.041 0.000 . 2 . . . . A 67 MET HB2 . 36471 1 753 . 1 . 1 67 67 MET HG2 H 1 2.642 0.000 . 2 . . . . A 67 MET HG2 . 36471 1 754 . 1 . 1 67 67 MET HG3 H 1 2.278 0.000 . 2 . . . . A 67 MET HG3 . 36471 1 755 . 1 . 1 67 67 MET C C 13 177.426 0.000 . 1 . . . . A 67 MET C . 36471 1 756 . 1 . 1 67 67 MET CA C 13 58.670 0.062 . 1 . . . . A 67 MET CA . 36471 1 757 . 1 . 1 67 67 MET CB C 13 33.848 0.074 . 1 . . . . A 67 MET CB . 36471 1 758 . 1 . 1 67 67 MET CG C 13 33.731 0.020 . 1 . . . . A 67 MET CG . 36471 1 759 . 1 . 1 67 67 MET N N 15 118.921 0.010 . 1 . . . . A 67 MET N . 36471 1 760 . 1 . 1 68 68 GLU H H 1 8.055 0.000 . 1 . . . . A 68 GLU H . 36471 1 761 . 1 . 1 68 68 GLU HA H 1 4.423 0.000 . 1 . . . . A 68 GLU HA . 36471 1 762 . 1 . 1 68 68 GLU HB2 H 1 2.062 0.000 . 2 . . . . A 68 GLU HB2 . 36471 1 763 . 1 . 1 68 68 GLU HB3 H 1 1.968 0.000 . 2 . . . . A 68 GLU HB3 . 36471 1 764 . 1 . 1 68 68 GLU HG2 H 1 2.295 0.000 . 2 . . . . A 68 GLU HG2 . 36471 1 765 . 1 . 1 68 68 GLU HG3 H 1 2.476 0.000 . 2 . . . . A 68 GLU HG3 . 36471 1 766 . 1 . 1 68 68 GLU C C 13 177.812 0.000 . 1 . . . . A 68 GLU C . 36471 1 767 . 1 . 1 68 68 GLU CA C 13 57.448 0.029 . 1 . . . . A 68 GLU CA . 36471 1 768 . 1 . 1 68 68 GLU CB C 13 29.303 0.008 . 1 . . . . A 68 GLU CB . 36471 1 769 . 1 . 1 68 68 GLU CG C 13 37.050 0.012 . 1 . . . . A 68 GLU CG . 36471 1 770 . 1 . 1 68 68 GLU N N 15 118.600 0.000 . 1 . . . . A 68 GLU N . 36471 1 771 . 1 . 1 69 69 GLN H H 1 7.195 0.001 . 1 . . . . A 69 GLN H . 36471 1 772 . 1 . 1 69 69 GLN HA H 1 3.958 0.001 . 1 . . . . A 69 GLN HA . 36471 1 773 . 1 . 1 69 69 GLN HB2 H 1 1.861 0.000 . 2 . . . . A 69 GLN HB2 . 36471 1 774 . 1 . 1 69 69 GLN HB3 H 1 1.903 0.000 . 2 . . . . A 69 GLN HB3 . 36471 1 775 . 1 . 1 69 69 GLN HG2 H 1 2.271 0.000 . 2 . . . . A 69 GLN HG2 . 36471 1 776 . 1 . 1 69 69 GLN HG3 H 1 2.189 0.000 . 2 . . . . A 69 GLN HG3 . 36471 1 777 . 1 . 1 69 69 GLN HE21 H 1 7.519 0.000 . 2 . . . . A 69 GLN HE21 . 36471 1 778 . 1 . 1 69 69 GLN HE22 H 1 6.880 0.004 . 2 . . . . A 69 GLN HE22 . 36471 1 779 . 1 . 1 69 69 GLN C C 13 176.620 0.000 . 1 . . . . A 69 GLN C . 36471 1 780 . 1 . 1 69 69 GLN CA C 13 57.311 0.019 . 1 . . . . A 69 GLN CA . 36471 1 781 . 1 . 1 69 69 GLN CB C 13 28.662 0.015 . 1 . . . . A 69 GLN CB . 36471 1 782 . 1 . 1 69 69 GLN CG C 13 33.724 0.016 . 1 . . . . A 69 GLN CG . 36471 1 783 . 1 . 1 69 69 GLN N N 15 115.374 0.012 . 1 . . . . A 69 GLN N . 36471 1 784 . 1 . 1 69 69 GLN NE2 N 15 112.856 0.058 . 1 . . . . A 69 GLN NE2 . 36471 1 785 . 1 . 1 70 70 TYR H H 1 7.731 0.001 . 1 . . . . A 70 TYR H . 36471 1 786 . 1 . 1 70 70 TYR HA H 1 4.590 0.001 . 1 . . . . A 70 TYR HA . 36471 1 787 . 1 . 1 70 70 TYR HB2 H 1 2.963 0.001 . 2 . . . . A 70 TYR HB2 . 36471 1 788 . 1 . 1 70 70 TYR HB3 H 1 2.834 0.000 . 2 . . . . A 70 TYR HB3 . 36471 1 789 . 1 . 1 70 70 TYR HD1 H 1 7.033 0.000 . 3 . . . . A 70 TYR HD1 . 36471 1 790 . 1 . 1 70 70 TYR HD2 H 1 7.033 0.000 . 3 . . . . A 70 TYR HD2 . 36471 1 791 . 1 . 1 70 70 TYR HE1 H 1 6.656 0.000 . 3 . . . . A 70 TYR HE1 . 36471 1 792 . 1 . 1 70 70 TYR HE2 H 1 6.656 0.000 . 3 . . . . A 70 TYR HE2 . 36471 1 793 . 1 . 1 70 70 TYR C C 13 175.237 0.000 . 1 . . . . A 70 TYR C . 36471 1 794 . 1 . 1 70 70 TYR CA C 13 57.958 0.025 . 1 . . . . A 70 TYR CA . 36471 1 795 . 1 . 1 70 70 TYR CB C 13 39.181 0.018 . 1 . . . . A 70 TYR CB . 36471 1 796 . 1 . 1 70 70 TYR CD1 C 13 133.547 0.000 . 3 . . . . A 70 TYR CD1 . 36471 1 797 . 1 . 1 70 70 TYR CE1 C 13 118.083 0.000 . 3 . . . . A 70 TYR CE1 . 36471 1 798 . 1 . 1 70 70 TYR N N 15 115.352 0.008 . 1 . . . . A 70 TYR N . 36471 1 799 . 1 . 1 71 71 ALA H H 1 7.861 0.001 . 1 . . . . A 71 ALA H . 36471 1 800 . 1 . 1 71 71 ALA HA H 1 4.388 0.002 . 1 . . . . A 71 ALA HA . 36471 1 801 . 1 . 1 71 71 ALA HB1 H 1 1.247 0.001 . 1 . . . . A 71 ALA HB1 . 36471 1 802 . 1 . 1 71 71 ALA HB2 H 1 1.247 0.001 . 1 . . . . A 71 ALA HB2 . 36471 1 803 . 1 . 1 71 71 ALA HB3 H 1 1.247 0.001 . 1 . . . . A 71 ALA HB3 . 36471 1 804 . 1 . 1 71 71 ALA C C 13 174.748 0.000 . 1 . . . . A 71 ALA C . 36471 1 805 . 1 . 1 71 71 ALA CA C 13 52.159 0.019 . 1 . . . . A 71 ALA CA . 36471 1 806 . 1 . 1 71 71 ALA CB C 13 21.458 0.022 . 1 . . . . A 71 ALA CB . 36471 1 807 . 1 . 1 71 71 ALA N N 15 122.121 0.011 . 1 . . . . A 71 ALA N . 36471 1 808 . 1 . 1 72 72 TYR H H 1 7.647 0.001 . 1 . . . . A 72 TYR H . 36471 1 809 . 1 . 1 72 72 TYR HA H 1 4.399 0.000 . 1 . . . . A 72 TYR HA . 36471 1 810 . 1 . 1 72 72 TYR HB2 H 1 3.039 0.000 . 2 . . . . A 72 TYR HB2 . 36471 1 811 . 1 . 1 72 72 TYR HB3 H 1 2.916 0.000 . 2 . . . . A 72 TYR HB3 . 36471 1 812 . 1 . 1 72 72 TYR HD1 H 1 6.995 0.000 . 3 . . . . A 72 TYR HD1 . 36471 1 813 . 1 . 1 72 72 TYR HD2 H 1 6.995 0.000 . 3 . . . . A 72 TYR HD2 . 36471 1 814 . 1 . 1 72 72 TYR HE1 H 1 6.745 0.000 . 3 . . . . A 72 TYR HE1 . 36471 1 815 . 1 . 1 72 72 TYR HE2 H 1 6.745 0.000 . 3 . . . . A 72 TYR HE2 . 36471 1 816 . 1 . 1 72 72 TYR C C 13 174.425 0.000 . 1 . . . . A 72 TYR C . 36471 1 817 . 1 . 1 72 72 TYR CA C 13 58.840 0.040 . 1 . . . . A 72 TYR CA . 36471 1 818 . 1 . 1 72 72 TYR CB C 13 38.707 0.030 . 1 . . . . A 72 TYR CB . 36471 1 819 . 1 . 1 72 72 TYR CD2 C 13 133.335 0.000 . 3 . . . . A 72 TYR CD2 . 36471 1 820 . 1 . 1 72 72 TYR CE2 C 13 117.977 0.000 . 3 . . . . A 72 TYR CE2 . 36471 1 821 . 1 . 1 72 72 TYR N N 15 118.712 0.009 . 1 . . . . A 72 TYR N . 36471 1 822 . 1 . 1 73 73 THR H H 1 8.006 0.002 . 1 . . . . A 73 THR H . 36471 1 823 . 1 . 1 73 73 THR HA H 1 5.160 0.002 . 1 . . . . A 73 THR HA . 36471 1 824 . 1 . 1 73 73 THR HB H 1 3.670 0.000 . 1 . . . . A 73 THR HB . 36471 1 825 . 1 . 1 73 73 THR HG21 H 1 0.944 0.000 . 1 . . . . A 73 THR HG21 . 36471 1 826 . 1 . 1 73 73 THR HG22 H 1 0.944 0.000 . 1 . . . . A 73 THR HG22 . 36471 1 827 . 1 . 1 73 73 THR HG23 H 1 0.944 0.000 . 1 . . . . A 73 THR HG23 . 36471 1 828 . 1 . 1 73 73 THR C C 13 173.445 0.000 . 1 . . . . A 73 THR C . 36471 1 829 . 1 . 1 73 73 THR CA C 13 61.494 0.057 . 1 . . . . A 73 THR CA . 36471 1 830 . 1 . 1 73 73 THR CB C 13 71.083 0.019 . 1 . . . . A 73 THR CB . 36471 1 831 . 1 . 1 73 73 THR CG2 C 13 21.185 0.000 . 1 . . . . A 73 THR CG2 . 36471 1 832 . 1 . 1 73 73 THR N N 15 122.492 0.011 . 1 . . . . A 73 THR N . 36471 1 833 . 1 . 1 74 74 SER H H 1 8.618 0.001 . 1 . . . . A 74 SER H . 36471 1 834 . 1 . 1 74 74 SER HA H 1 4.588 0.001 . 1 . . . . A 74 SER HA . 36471 1 835 . 1 . 1 74 74 SER HB2 H 1 3.531 0.002 . 2 . . . . A 74 SER HB2 . 36471 1 836 . 1 . 1 74 74 SER C C 13 172.919 0.000 . 1 . . . . A 74 SER C . 36471 1 837 . 1 . 1 74 74 SER CA C 13 56.271 0.020 . 1 . . . . A 74 SER CA . 36471 1 838 . 1 . 1 74 74 SER CB C 13 66.237 0.034 . 1 . . . . A 74 SER CB . 36471 1 839 . 1 . 1 74 74 SER N N 15 119.493 0.007 . 1 . . . . A 74 SER N . 36471 1 840 . 1 . 1 75 75 VAL H H 1 7.975 0.001 . 1 . . . . A 75 VAL H . 36471 1 841 . 1 . 1 75 75 VAL HA H 1 4.238 0.000 . 1 . . . . A 75 VAL HA . 36471 1 842 . 1 . 1 75 75 VAL HB H 1 0.775 0.002 . 1 . . . . A 75 VAL HB . 36471 1 843 . 1 . 1 75 75 VAL HG11 H 1 -0.357 0.000 . 2 . . . . A 75 VAL HG11 . 36471 1 844 . 1 . 1 75 75 VAL HG12 H 1 -0.357 0.000 . 2 . . . . A 75 VAL HG12 . 36471 1 845 . 1 . 1 75 75 VAL HG13 H 1 -0.357 0.000 . 2 . . . . A 75 VAL HG13 . 36471 1 846 . 1 . 1 75 75 VAL HG21 H 1 0.268 0.000 . 2 . . . . A 75 VAL HG21 . 36471 1 847 . 1 . 1 75 75 VAL HG22 H 1 0.268 0.000 . 2 . . . . A 75 VAL HG22 . 36471 1 848 . 1 . 1 75 75 VAL HG23 H 1 0.268 0.000 . 2 . . . . A 75 VAL HG23 . 36471 1 849 . 1 . 1 75 75 VAL C C 13 176.661 0.000 . 1 . . . . A 75 VAL C . 36471 1 850 . 1 . 1 75 75 VAL CA C 13 60.854 0.052 . 1 . . . . A 75 VAL CA . 36471 1 851 . 1 . 1 75 75 VAL CB C 13 32.733 0.018 . 1 . . . . A 75 VAL CB . 36471 1 852 . 1 . 1 75 75 VAL CG1 C 13 19.465 0.000 . 2 . . . . A 75 VAL CG1 . 36471 1 853 . 1 . 1 75 75 VAL CG2 C 13 19.268 0.000 . 2 . . . . A 75 VAL CG2 . 36471 1 854 . 1 . 1 75 75 VAL N N 15 119.495 0.010 . 1 . . . . A 75 VAL N . 36471 1 855 . 1 . 1 76 76 GLY H H 1 8.648 0.001 . 1 . . . . A 76 GLY H . 36471 1 856 . 1 . 1 76 76 GLY HA2 H 1 3.860 0.005 . 2 . . . . A 76 GLY HA2 . 36471 1 857 . 1 . 1 76 76 GLY HA3 H 1 4.544 0.003 . 2 . . . . A 76 GLY HA3 . 36471 1 858 . 1 . 1 76 76 GLY C C 13 172.460 0.000 . 1 . . . . A 76 GLY C . 36471 1 859 . 1 . 1 76 76 GLY CA C 13 48.176 0.016 . 1 . . . . A 76 GLY CA . 36471 1 860 . 1 . 1 76 76 GLY N N 15 110.375 0.007 . 1 . . . . A 76 GLY N . 36471 1 861 . 1 . 1 77 77 MET H H 1 8.529 0.001 . 1 . . . . A 77 MET H . 36471 1 862 . 1 . 1 77 77 MET HA H 1 5.186 0.001 . 1 . . . . A 77 MET HA . 36471 1 863 . 1 . 1 77 77 MET HB2 H 1 1.997 0.002 . 2 . . . . A 77 MET HB2 . 36471 1 864 . 1 . 1 77 77 MET HB3 H 1 1.893 0.003 . 2 . . . . A 77 MET HB3 . 36471 1 865 . 1 . 1 77 77 MET HG2 H 1 2.506 0.000 . 2 . . . . A 77 MET HG2 . 36471 1 866 . 1 . 1 77 77 MET HG3 H 1 2.240 0.000 . 2 . . . . A 77 MET HG3 . 36471 1 867 . 1 . 1 77 77 MET C C 13 172.667 0.000 . 1 . . . . A 77 MET C . 36471 1 868 . 1 . 1 77 77 MET CA C 13 54.560 0.033 . 1 . . . . A 77 MET CA . 36471 1 869 . 1 . 1 77 77 MET CB C 13 36.216 0.009 . 1 . . . . A 77 MET CB . 36471 1 870 . 1 . 1 77 77 MET CG C 13 31.687 0.022 . 1 . . . . A 77 MET CG . 36471 1 871 . 1 . 1 77 77 MET N N 15 125.878 0.012 . 1 . . . . A 77 MET N . 36471 1 872 . 1 . 1 78 78 ALA H H 1 9.001 0.001 . 1 . . . . A 78 ALA H . 36471 1 873 . 1 . 1 78 78 ALA HA H 1 5.635 0.003 . 1 . . . . A 78 ALA HA . 36471 1 874 . 1 . 1 78 78 ALA HB1 H 1 1.617 0.002 . 1 . . . . A 78 ALA HB1 . 36471 1 875 . 1 . 1 78 78 ALA HB2 H 1 1.617 0.002 . 1 . . . . A 78 ALA HB2 . 36471 1 876 . 1 . 1 78 78 ALA HB3 H 1 1.617 0.002 . 1 . . . . A 78 ALA HB3 . 36471 1 877 . 1 . 1 78 78 ALA C C 13 177.758 0.000 . 1 . . . . A 78 ALA C . 36471 1 878 . 1 . 1 78 78 ALA CA C 13 50.270 0.042 . 1 . . . . A 78 ALA CA . 36471 1 879 . 1 . 1 78 78 ALA CB C 13 21.401 0.007 . 1 . . . . A 78 ALA CB . 36471 1 880 . 1 . 1 78 78 ALA N N 15 127.992 0.009 . 1 . . . . A 78 ALA N . 36471 1 881 . 1 . 1 79 79 SER H H 1 9.204 0.001 . 1 . . . . A 79 SER H . 36471 1 882 . 1 . 1 79 79 SER HA H 1 4.687 0.002 . 1 . . . . A 79 SER HA . 36471 1 883 . 1 . 1 79 79 SER HB2 H 1 3.933 0.001 . 2 . . . . A 79 SER HB2 . 36471 1 884 . 1 . 1 79 79 SER HB3 H 1 3.788 0.007 . 2 . . . . A 79 SER HB3 . 36471 1 885 . 1 . 1 79 79 SER C C 13 174.609 0.000 . 1 . . . . A 79 SER C . 36471 1 886 . 1 . 1 79 79 SER CA C 13 58.358 0.073 . 1 . . . . A 79 SER CA . 36471 1 887 . 1 . 1 79 79 SER CB C 13 63.836 0.011 . 1 . . . . A 79 SER CB . 36471 1 888 . 1 . 1 79 79 SER N N 15 114.272 0.010 . 1 . . . . A 79 SER N . 36471 1 889 . 1 . 1 80 80 CYS H H 1 9.239 0.001 . 1 . . . . A 80 CYS H . 36471 1 890 . 1 . 1 80 80 CYS HA H 1 4.006 0.003 . 1 . . . . A 80 CYS HA . 36471 1 891 . 1 . 1 80 80 CYS HB2 H 1 3.093 0.004 . 2 . . . . A 80 CYS HB2 . 36471 1 892 . 1 . 1 80 80 CYS HB3 H 1 2.991 0.003 . 2 . . . . A 80 CYS HB3 . 36471 1 893 . 1 . 1 80 80 CYS C C 13 173.789 0.000 . 1 . . . . A 80 CYS C . 36471 1 894 . 1 . 1 80 80 CYS CA C 13 60.927 0.055 . 1 . . . . A 80 CYS CA . 36471 1 895 . 1 . 1 80 80 CYS CB C 13 25.644 0.056 . 1 . . . . A 80 CYS CB . 36471 1 896 . 1 . 1 80 80 CYS N N 15 126.703 0.007 . 1 . . . . A 80 CYS N . 36471 1 897 . 1 . 1 81 81 TRP H H 1 7.435 0.001 . 1 . . . . A 81 TRP H . 36471 1 898 . 1 . 1 81 81 TRP HA H 1 2.857 0.000 . 1 . . . . A 81 TRP HA . 36471 1 899 . 1 . 1 81 81 TRP HB2 H 1 3.228 0.000 . 2 . . . . A 81 TRP HB2 . 36471 1 900 . 1 . 1 81 81 TRP HB3 H 1 3.614 0.000 . 2 . . . . A 81 TRP HB3 . 36471 1 901 . 1 . 1 81 81 TRP HD1 H 1 7.007 0.000 . 1 . . . . A 81 TRP HD1 . 36471 1 902 . 1 . 1 81 81 TRP HE1 H 1 10.037 0.000 . 1 . . . . A 81 TRP HE1 . 36471 1 903 . 1 . 1 81 81 TRP HE3 H 1 7.234 0.000 . 1 . . . . A 81 TRP HE3 . 36471 1 904 . 1 . 1 81 81 TRP HZ2 H 1 7.553 0.000 . 1 . . . . A 81 TRP HZ2 . 36471 1 905 . 1 . 1 81 81 TRP HZ3 H 1 6.965 0.000 . 1 . . . . A 81 TRP HZ3 . 36471 1 906 . 1 . 1 81 81 TRP HH2 H 1 7.333 0.000 . 1 . . . . A 81 TRP HH2 . 36471 1 907 . 1 . 1 81 81 TRP C C 13 173.200 0.000 . 1 . . . . A 81 TRP C . 36471 1 908 . 1 . 1 81 81 TRP CA C 13 61.527 0.040 . 1 . . . . A 81 TRP CA . 36471 1 909 . 1 . 1 81 81 TRP CB C 13 25.265 0.032 . 1 . . . . A 81 TRP CB . 36471 1 910 . 1 . 1 81 81 TRP CD1 C 13 126.000 0.000 . 1 . . . . A 81 TRP CD1 . 36471 1 911 . 1 . 1 81 81 TRP CE3 C 13 120.309 0.000 . 1 . . . . A 81 TRP CE3 . 36471 1 912 . 1 . 1 81 81 TRP CZ2 C 13 114.844 0.000 . 1 . . . . A 81 TRP CZ2 . 36471 1 913 . 1 . 1 81 81 TRP CZ3 C 13 122.385 0.000 . 1 . . . . A 81 TRP CZ3 . 36471 1 914 . 1 . 1 81 81 TRP CH2 C 13 124.459 0.000 . 1 . . . . A 81 TRP CH2 . 36471 1 915 . 1 . 1 81 81 TRP N N 15 107.011 0.006 . 1 . . . . A 81 TRP N . 36471 1 916 . 1 . 1 81 81 TRP NE1 N 15 128.481 0.000 . 1 . . . . A 81 TRP NE1 . 36471 1 917 . 1 . 1 82 82 GLU H H 1 8.050 0.001 . 1 . . . . A 82 GLU H . 36471 1 918 . 1 . 1 82 82 GLU HA H 1 5.101 0.002 . 1 . . . . A 82 GLU HA . 36471 1 919 . 1 . 1 82 82 GLU HB2 H 1 1.991 0.000 . 2 . . . . A 82 GLU HB2 . 36471 1 920 . 1 . 1 82 82 GLU HB3 H 1 1.861 0.001 . 2 . . . . A 82 GLU HB3 . 36471 1 921 . 1 . 1 82 82 GLU HG2 H 1 2.112 0.000 . 2 . . . . A 82 GLU HG2 . 36471 1 922 . 1 . 1 82 82 GLU HG3 H 1 2.340 0.000 . 2 . . . . A 82 GLU HG3 . 36471 1 923 . 1 . 1 82 82 GLU C C 13 173.676 0.000 . 1 . . . . A 82 GLU C . 36471 1 924 . 1 . 1 82 82 GLU CA C 13 55.181 0.064 . 1 . . . . A 82 GLU CA . 36471 1 925 . 1 . 1 82 82 GLU CB C 13 33.510 0.015 . 1 . . . . A 82 GLU CB . 36471 1 926 . 1 . 1 82 82 GLU CG C 13 36.826 0.003 . 1 . . . . A 82 GLU CG . 36471 1 927 . 1 . 1 82 82 GLU N N 15 118.654 0.009 . 1 . . . . A 82 GLU N . 36471 1 928 . 1 . 1 83 83 PHE H H 1 9.710 0.001 . 1 . . . . A 83 PHE H . 36471 1 929 . 1 . 1 83 83 PHE HA H 1 5.288 0.001 . 1 . . . . A 83 PHE HA . 36471 1 930 . 1 . 1 83 83 PHE HB2 H 1 2.710 0.012 . 2 . . . . A 83 PHE HB2 . 36471 1 931 . 1 . 1 83 83 PHE HB3 H 1 2.519 0.002 . 2 . . . . A 83 PHE HB3 . 36471 1 932 . 1 . 1 83 83 PHE C C 13 172.817 0.000 . 1 . . . . A 83 PHE C . 36471 1 933 . 1 . 1 83 83 PHE CA C 13 55.963 0.022 . 1 . . . . A 83 PHE CA . 36471 1 934 . 1 . 1 83 83 PHE CB C 13 41.954 0.010 . 1 . . . . A 83 PHE CB . 36471 1 935 . 1 . 1 83 83 PHE N N 15 123.235 0.010 . 1 . . . . A 83 PHE N . 36471 1 936 . 1 . 1 84 84 VAL H H 1 8.284 0.001 . 1 . . . . A 84 VAL H . 36471 1 937 . 1 . 1 84 84 VAL HA H 1 4.391 0.002 . 1 . . . . A 84 VAL HA . 36471 1 938 . 1 . 1 84 84 VAL HB H 1 1.679 0.002 . 1 . . . . A 84 VAL HB . 36471 1 939 . 1 . 1 84 84 VAL HG11 H 1 0.703 0.000 . 2 . . . . A 84 VAL HG11 . 36471 1 940 . 1 . 1 84 84 VAL HG12 H 1 0.703 0.000 . 2 . . . . A 84 VAL HG12 . 36471 1 941 . 1 . 1 84 84 VAL HG13 H 1 0.703 0.000 . 2 . . . . A 84 VAL HG13 . 36471 1 942 . 1 . 1 84 84 VAL HG21 H 1 0.784 0.000 . 2 . . . . A 84 VAL HG21 . 36471 1 943 . 1 . 1 84 84 VAL HG22 H 1 0.784 0.000 . 2 . . . . A 84 VAL HG22 . 36471 1 944 . 1 . 1 84 84 VAL HG23 H 1 0.784 0.000 . 2 . . . . A 84 VAL HG23 . 36471 1 945 . 1 . 1 84 84 VAL C C 13 174.289 0.000 . 1 . . . . A 84 VAL C . 36471 1 946 . 1 . 1 84 84 VAL CA C 13 59.946 0.015 . 1 . . . . A 84 VAL CA . 36471 1 947 . 1 . 1 84 84 VAL CB C 13 34.092 0.010 . 1 . . . . A 84 VAL CB . 36471 1 948 . 1 . 1 84 84 VAL CG1 C 13 20.726 0.000 . 2 . . . . A 84 VAL CG1 . 36471 1 949 . 1 . 1 84 84 VAL CG2 C 13 20.665 0.000 . 2 . . . . A 84 VAL CG2 . 36471 1 950 . 1 . 1 84 84 VAL N N 15 127.679 0.005 . 1 . . . . A 84 VAL N . 36471 1 951 . 1 . 1 85 85 GLU H H 1 8.234 0.001 . 1 . . . . A 85 GLU H . 36471 1 952 . 1 . 1 85 85 GLU HA H 1 3.917 0.002 . 1 . . . . A 85 GLU HA . 36471 1 953 . 1 . 1 85 85 GLU HB2 H 1 2.025 0.002 . 2 . . . . A 85 GLU HB2 . 36471 1 954 . 1 . 1 85 85 GLU HB3 H 1 2.220 0.000 . 2 . . . . A 85 GLU HB3 . 36471 1 955 . 1 . 1 85 85 GLU HG2 H 1 2.507 0.000 . 2 . . . . A 85 GLU HG2 . 36471 1 956 . 1 . 1 85 85 GLU C C 13 175.410 0.000 . 1 . . . . A 85 GLU C . 36471 1 957 . 1 . 1 85 85 GLU CA C 13 56.926 0.038 . 1 . . . . A 85 GLU CA . 36471 1 958 . 1 . 1 85 85 GLU CB C 13 31.543 0.010 . 1 . . . . A 85 GLU CB . 36471 1 959 . 1 . 1 85 85 GLU CG C 13 37.215 0.000 . 1 . . . . A 85 GLU CG . 36471 1 960 . 1 . 1 85 85 GLU N N 15 126.397 0.013 . 1 . . . . A 85 GLU N . 36471 1 961 . 1 . 1 86 86 LEU H H 1 7.985 0.001 . 1 . . . . A 86 LEU H . 36471 1 962 . 1 . 1 86 86 LEU HA H 1 4.214 0.000 . 1 . . . . A 86 LEU HA . 36471 1 963 . 1 . 1 86 86 LEU HB2 H 1 1.347 0.000 . 2 . . . . A 86 LEU HB2 . 36471 1 964 . 1 . 1 86 86 LEU HB3 H 1 1.630 0.000 . 2 . . . . A 86 LEU HB3 . 36471 1 965 . 1 . 1 86 86 LEU HG H 1 1.532 0.000 . 1 . . . . A 86 LEU HG . 36471 1 966 . 1 . 1 86 86 LEU HD11 H 1 0.861 0.000 . 2 . . . . A 86 LEU HD11 . 36471 1 967 . 1 . 1 86 86 LEU HD12 H 1 0.861 0.000 . 2 . . . . A 86 LEU HD12 . 36471 1 968 . 1 . 1 86 86 LEU HD13 H 1 0.861 0.000 . 2 . . . . A 86 LEU HD13 . 36471 1 969 . 1 . 1 86 86 LEU HD21 H 1 0.964 0.000 . 2 . . . . A 86 LEU HD21 . 36471 1 970 . 1 . 1 86 86 LEU HD22 H 1 0.964 0.000 . 2 . . . . A 86 LEU HD22 . 36471 1 971 . 1 . 1 86 86 LEU HD23 H 1 0.964 0.000 . 2 . . . . A 86 LEU HD23 . 36471 1 972 . 1 . 1 86 86 LEU CA C 13 56.460 0.027 . 1 . . . . A 86 LEU CA . 36471 1 973 . 1 . 1 86 86 LEU CB C 13 44.003 0.010 . 1 . . . . A 86 LEU CB . 36471 1 974 . 1 . 1 86 86 LEU CG C 13 27.191 0.000 . 1 . . . . A 86 LEU CG . 36471 1 975 . 1 . 1 86 86 LEU CD1 C 13 23.545 0.000 . 2 . . . . A 86 LEU CD1 . 36471 1 976 . 1 . 1 86 86 LEU CD2 C 13 26.168 0.000 . 2 . . . . A 86 LEU CD2 . 36471 1 977 . 1 . 1 86 86 LEU N N 15 130.363 0.010 . 1 . . . . A 86 LEU N . 36471 1 stop_ save_