data_31108 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31108 _Entry.Title ; Solution structure of ACKR3-targeting nanobody VUN701 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-01 _Entry.Accession_date 2023-10-01 _Entry.Last_release_date 2023-10-24 _Entry.Original_release_date 2023-10-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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 R. Schlimgen R. R. . . 31108 2 F. Peterson F. C. . . 31108 3 B. Volkman B. F. . . 31108 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ACKR3 . 31108 GPCR . 31108 'IMMUNE SYSTEM' . 31108 VUN701 . 31108 nanobody . 31108 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31108 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 470 31108 '15N chemical shifts' 139 31108 '1H chemical shifts' 772 31108 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 . . 2024-06-20 . original BMRB . 31108 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8UEK 'BMRB Entry Tracking System' 31108 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31108 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38816420 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis for selectivity and antagonism in extracellular GPCR-nanobodies ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 15 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 4611 _Citation.Page_last 4611 _Citation.Year 2024 _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 R. Schlimgen R. R. . . 31108 1 2 F. Peterson F. C. . . 31108 1 3 R. Heukers R. . . . 31108 1 4 M. Smit M. J. . . 31108 1 5 J. McCorvy J. D. . . 31108 1 6 B. Volkman B. F. . . 31108 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31108 _Assembly.ID 1 _Assembly.Name 'ACKR3-targeting nanobody VUN701' _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 . . . . . . 31108 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31108 _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 ; GSGSQVQLVESGGGLVQAGG SLRLSCAASGSTFSLHLMGW YRQAPGKQREVVATSGSGGD TNYADSVKGRFTISRDNDKN TVDLQMNNLKPEDTADYYCR AQQKIGRDTFRDYWGQGTQV TVSS ; _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 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13318.542 _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 -3 GLY . 31108 1 2 -2 SER . 31108 1 3 -1 GLY . 31108 1 4 0 SER . 31108 1 5 1 GLN . 31108 1 6 2 VAL . 31108 1 7 3 GLN . 31108 1 8 4 LEU . 31108 1 9 5 VAL . 31108 1 10 6 GLU . 31108 1 11 7 SER . 31108 1 12 8 GLY . 31108 1 13 9 GLY . 31108 1 14 10 GLY . 31108 1 15 11 LEU . 31108 1 16 12 VAL . 31108 1 17 13 GLN . 31108 1 18 14 ALA . 31108 1 19 15 GLY . 31108 1 20 16 GLY . 31108 1 21 17 SER . 31108 1 22 18 LEU . 31108 1 23 19 ARG . 31108 1 24 20 LEU . 31108 1 25 21 SER . 31108 1 26 22 CYS . 31108 1 27 23 ALA . 31108 1 28 24 ALA . 31108 1 29 25 SER . 31108 1 30 26 GLY . 31108 1 31 27 SER . 31108 1 32 28 THR . 31108 1 33 29 PHE . 31108 1 34 30 SER . 31108 1 35 31 LEU . 31108 1 36 32 HIS . 31108 1 37 33 LEU . 31108 1 38 34 MET . 31108 1 39 35 GLY . 31108 1 40 36 TRP . 31108 1 41 37 TYR . 31108 1 42 38 ARG . 31108 1 43 39 GLN . 31108 1 44 40 ALA . 31108 1 45 41 PRO . 31108 1 46 42 GLY . 31108 1 47 43 LYS . 31108 1 48 44 GLN . 31108 1 49 45 ARG . 31108 1 50 46 GLU . 31108 1 51 47 VAL . 31108 1 52 48 VAL . 31108 1 53 49 ALA . 31108 1 54 50 THR . 31108 1 55 51 SER . 31108 1 56 52 GLY . 31108 1 57 53 SER . 31108 1 58 54 GLY . 31108 1 59 55 GLY . 31108 1 60 56 ASP . 31108 1 61 57 THR . 31108 1 62 58 ASN . 31108 1 63 59 TYR . 31108 1 64 60 ALA . 31108 1 65 61 ASP . 31108 1 66 62 SER . 31108 1 67 63 VAL . 31108 1 68 64 LYS . 31108 1 69 65 GLY . 31108 1 70 66 ARG . 31108 1 71 67 PHE . 31108 1 72 68 THR . 31108 1 73 69 ILE . 31108 1 74 70 SER . 31108 1 75 71 ARG . 31108 1 76 72 ASP . 31108 1 77 73 ASN . 31108 1 78 74 ASP . 31108 1 79 75 LYS . 31108 1 80 76 ASN . 31108 1 81 77 THR . 31108 1 82 78 VAL . 31108 1 83 79 ASP . 31108 1 84 80 LEU . 31108 1 85 81 GLN . 31108 1 86 82 MET . 31108 1 87 83 ASN . 31108 1 88 84 ASN . 31108 1 89 85 LEU . 31108 1 90 86 LYS . 31108 1 91 87 PRO . 31108 1 92 88 GLU . 31108 1 93 89 ASP . 31108 1 94 90 THR . 31108 1 95 91 ALA . 31108 1 96 92 ASP . 31108 1 97 93 TYR . 31108 1 98 94 TYR . 31108 1 99 95 CYS . 31108 1 100 96 ARG . 31108 1 101 97 ALA . 31108 1 102 98 GLN . 31108 1 103 99 GLN . 31108 1 104 100 LYS . 31108 1 105 101 ILE . 31108 1 106 102 GLY . 31108 1 107 103 ARG . 31108 1 108 104 ASP . 31108 1 109 105 THR . 31108 1 110 106 PHE . 31108 1 111 107 ARG . 31108 1 112 108 ASP . 31108 1 113 109 TYR . 31108 1 114 110 TRP . 31108 1 115 111 GLY . 31108 1 116 112 GLN . 31108 1 117 113 GLY . 31108 1 118 114 THR . 31108 1 119 115 GLN . 31108 1 120 116 VAL . 31108 1 121 117 THR . 31108 1 122 118 VAL . 31108 1 123 119 SER . 31108 1 124 120 SER . 31108 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 31108 1 . SER 2 2 31108 1 . GLY 3 3 31108 1 . SER 4 4 31108 1 . GLN 5 5 31108 1 . VAL 6 6 31108 1 . GLN 7 7 31108 1 . LEU 8 8 31108 1 . VAL 9 9 31108 1 . GLU 10 10 31108 1 . SER 11 11 31108 1 . GLY 12 12 31108 1 . GLY 13 13 31108 1 . GLY 14 14 31108 1 . LEU 15 15 31108 1 . VAL 16 16 31108 1 . GLN 17 17 31108 1 . ALA 18 18 31108 1 . GLY 19 19 31108 1 . GLY 20 20 31108 1 . SER 21 21 31108 1 . LEU 22 22 31108 1 . ARG 23 23 31108 1 . LEU 24 24 31108 1 . SER 25 25 31108 1 . CYS 26 26 31108 1 . ALA 27 27 31108 1 . ALA 28 28 31108 1 . SER 29 29 31108 1 . GLY 30 30 31108 1 . SER 31 31 31108 1 . THR 32 32 31108 1 . PHE 33 33 31108 1 . SER 34 34 31108 1 . LEU 35 35 31108 1 . HIS 36 36 31108 1 . LEU 37 37 31108 1 . MET 38 38 31108 1 . GLY 39 39 31108 1 . TRP 40 40 31108 1 . TYR 41 41 31108 1 . ARG 42 42 31108 1 . GLN 43 43 31108 1 . ALA 44 44 31108 1 . PRO 45 45 31108 1 . GLY 46 46 31108 1 . LYS 47 47 31108 1 . GLN 48 48 31108 1 . ARG 49 49 31108 1 . GLU 50 50 31108 1 . VAL 51 51 31108 1 . VAL 52 52 31108 1 . ALA 53 53 31108 1 . THR 54 54 31108 1 . SER 55 55 31108 1 . GLY 56 56 31108 1 . SER 57 57 31108 1 . GLY 58 58 31108 1 . GLY 59 59 31108 1 . ASP 60 60 31108 1 . THR 61 61 31108 1 . ASN 62 62 31108 1 . TYR 63 63 31108 1 . ALA 64 64 31108 1 . ASP 65 65 31108 1 . SER 66 66 31108 1 . VAL 67 67 31108 1 . LYS 68 68 31108 1 . GLY 69 69 31108 1 . ARG 70 70 31108 1 . PHE 71 71 31108 1 . THR 72 72 31108 1 . ILE 73 73 31108 1 . SER 74 74 31108 1 . ARG 75 75 31108 1 . ASP 76 76 31108 1 . ASN 77 77 31108 1 . ASP 78 78 31108 1 . LYS 79 79 31108 1 . ASN 80 80 31108 1 . THR 81 81 31108 1 . VAL 82 82 31108 1 . ASP 83 83 31108 1 . LEU 84 84 31108 1 . GLN 85 85 31108 1 . MET 86 86 31108 1 . ASN 87 87 31108 1 . ASN 88 88 31108 1 . LEU 89 89 31108 1 . LYS 90 90 31108 1 . PRO 91 91 31108 1 . GLU 92 92 31108 1 . ASP 93 93 31108 1 . THR 94 94 31108 1 . ALA 95 95 31108 1 . ASP 96 96 31108 1 . TYR 97 97 31108 1 . TYR 98 98 31108 1 . CYS 99 99 31108 1 . ARG 100 100 31108 1 . ALA 101 101 31108 1 . GLN 102 102 31108 1 . GLN 103 103 31108 1 . LYS 104 104 31108 1 . ILE 105 105 31108 1 . GLY 106 106 31108 1 . ARG 107 107 31108 1 . ASP 108 108 31108 1 . THR 109 109 31108 1 . PHE 110 110 31108 1 . ARG 111 111 31108 1 . ASP 112 112 31108 1 . TYR 113 113 31108 1 . TRP 114 114 31108 1 . GLY 115 115 31108 1 . GLN 116 116 31108 1 . GLY 117 117 31108 1 . THR 118 118 31108 1 . GLN 119 119 31108 1 . VAL 120 120 31108 1 . THR 121 121 31108 1 . VAL 122 122 31108 1 . SER 123 123 31108 1 . SER 124 124 31108 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 31108 _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 . 9844 organism . 'Lama glama' llama . . Eukaryota Metazoa Lama glama . . . . . . . . . . . . . 31108 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 31108 _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 BL21(DE3)' . . 469008 . . . . . Plasmid . . pET28 . . . 31108 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31108 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '25 mM [U-100% 2H] MES, 0.75 mM [U-98% 13C; U-98% 15N] VUN701, 0.02 % v/v sodium azide, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MES '[U-100% 2H]' . . . . . . 25 . . mM . . . . 31108 1 2 VUN701 '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 0.75 . . mM . . . . 31108 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% v/v' . . . . 31108 1 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 31108 _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' 20 . mM 31108 1 pH 6.8 . pH 31108 1 pressure 1 . atm 31108 1 temperature 298 . K 31108 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31108 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31108 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31108 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31108 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 9.6 _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' . . 31108 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31108 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31108 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version 1.3.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 31108 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31108 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31108 _Software.ID 4 _Software.Type . _Software.Name GARANT _Software.Version 2.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels, Guntert, Billeter and Wuthrich' . . 31108 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31108 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31108 _Software.ID 5 _Software.Type . _Software.Name CYANA _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 31108 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31108 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 31108 _Software.ID 6 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31108 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'geometry optimization' . 31108 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 31108 _Software.ID 7 _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' . . 31108 7 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31108 7 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 31108 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _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 31108 _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 III HD' . 600 . . . 31108 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 31108 _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 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31108 1 2 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31108 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31108 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31108 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 31108 _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 . . . . . 31108 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31108 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31108 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 31108 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 1H-15N NOESY' . . . 31108 1 2 '3D 1H-13C NOESY aliphatic' . . . 31108 1 3 '2D 1H-13C HSQC aromatic' . . . 31108 1 4 '3D HNCO' . . . 31108 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 GLY C C 13 175.804 0.000 . . . . . . A -3 GLY C . 31108 1 2 . 1 . 1 2 2 SER H H 1 7.387 0.000 . . . . . . A -2 SER H . 31108 1 3 . 1 . 1 2 2 SER N N 15 111.724 0.000 . . . . . . A -2 SER N . 31108 1 4 . 1 . 1 3 3 GLY HA2 H 1 4.057 0.002 . . . . . . A -1 GLY HA2 . 31108 1 5 . 1 . 1 3 3 GLY HA3 H 1 3.884 0.002 . . . . . . A -1 GLY HA3 . 31108 1 6 . 1 . 1 3 3 GLY C C 13 174.302 0.000 . . . . . . A -1 GLY C . 31108 1 7 . 1 . 1 3 3 GLY CA C 13 45.503 0.000 . . . . . . A -1 GLY CA . 31108 1 8 . 1 . 1 4 4 SER H H 1 8.293 0.000 . . . . . . A 0 SER H . 31108 1 9 . 1 . 1 4 4 SER C C 13 174.583 0.000 . . . . . . A 0 SER C . 31108 1 10 . 1 . 1 4 4 SER N N 15 115.604 0.000 . . . . . . A 0 SER N . 31108 1 11 . 1 . 1 5 5 GLN H H 1 8.513 0.022 . . . . . . A 1 GLN H . 31108 1 12 . 1 . 1 5 5 GLN HA H 1 4.361 0.012 . . . . . . A 1 GLN HA . 31108 1 13 . 1 . 1 5 5 GLN HB2 H 1 2.112 0.000 . . . . . . A 1 GLN HB2 . 31108 1 14 . 1 . 1 5 5 GLN HB3 H 1 2.053 0.000 . . . . . . A 1 GLN HB3 . 31108 1 15 . 1 . 1 5 5 GLN HG2 H 1 2.428 0.008 . . . . . . A 1 GLN HG2 . 31108 1 16 . 1 . 1 5 5 GLN HG3 H 1 2.413 0.002 . . . . . . A 1 GLN HG3 . 31108 1 17 . 1 . 1 5 5 GLN HE21 H 1 6.817 0.006 . . . . . . A 1 GLN HE21 . 31108 1 18 . 1 . 1 5 5 GLN HE22 H 1 7.656 0.005 . . . . . . A 1 GLN HE22 . 31108 1 19 . 1 . 1 5 5 GLN C C 13 175.100 0.000 . . . . . . A 1 GLN C . 31108 1 20 . 1 . 1 5 5 GLN CA C 13 56.617 0.000 . . . . . . A 1 GLN CA . 31108 1 21 . 1 . 1 5 5 GLN CB C 13 30.045 0.000 . . . . . . A 1 GLN CB . 31108 1 22 . 1 . 1 5 5 GLN CG C 13 34.213 0.000 . . . . . . A 1 GLN CG . 31108 1 23 . 1 . 1 5 5 GLN N N 15 121.836 0.111 . . . . . . A 1 GLN N . 31108 1 24 . 1 . 1 5 5 GLN NE2 N 15 112.305 0.000 . . . . . . A 1 GLN NE2 . 31108 1 25 . 1 . 1 6 6 VAL H H 1 6.648 0.006 . . . . . . A 2 VAL H . 31108 1 26 . 1 . 1 6 6 VAL HA H 1 4.106 0.000 . . . . . . A 2 VAL HA . 31108 1 27 . 1 . 1 6 6 VAL HB H 1 2.045 0.000 . . . . . . A 2 VAL HB . 31108 1 28 . 1 . 1 6 6 VAL HG11 H 1 0.928 0.000 . . . . . . A 2 VAL HG11 . 31108 1 29 . 1 . 1 6 6 VAL HG12 H 1 0.928 0.000 . . . . . . A 2 VAL HG12 . 31108 1 30 . 1 . 1 6 6 VAL HG13 H 1 0.928 0.000 . . . . . . A 2 VAL HG13 . 31108 1 31 . 1 . 1 6 6 VAL HG21 H 1 0.951 0.012 . . . . . . A 2 VAL HG21 . 31108 1 32 . 1 . 1 6 6 VAL HG22 H 1 0.951 0.012 . . . . . . A 2 VAL HG22 . 31108 1 33 . 1 . 1 6 6 VAL HG23 H 1 0.951 0.012 . . . . . . A 2 VAL HG23 . 31108 1 34 . 1 . 1 6 6 VAL C C 13 174.475 0.000 . . . . . . A 2 VAL C . 31108 1 35 . 1 . 1 6 6 VAL CA C 13 62.584 0.000 . . . . . . A 2 VAL CA . 31108 1 36 . 1 . 1 6 6 VAL CB C 13 32.767 0.000 . . . . . . A 2 VAL CB . 31108 1 37 . 1 . 1 6 6 VAL CG1 C 13 20.826 0.000 . . . . . . A 2 VAL CG1 . 31108 1 38 . 1 . 1 6 6 VAL CG2 C 13 21.800 0.000 . . . . . . A 2 VAL CG2 . 31108 1 39 . 1 . 1 6 6 VAL N N 15 121.126 0.000 . . . . . . A 2 VAL N . 31108 1 40 . 1 . 1 7 7 GLN H H 1 8.305 0.000 . . . . . . A 3 GLN H . 31108 1 41 . 1 . 1 7 7 GLN HA H 1 4.495 0.000 . . . . . . A 3 GLN HA . 31108 1 42 . 1 . 1 7 7 GLN HB2 H 1 1.981 0.010 . . . . . . A 3 GLN HB2 . 31108 1 43 . 1 . 1 7 7 GLN HB3 H 1 1.837 0.007 . . . . . . A 3 GLN HB3 . 31108 1 44 . 1 . 1 7 7 GLN HG2 H 1 2.229 0.009 . . . . . . A 3 GLN HG2 . 31108 1 45 . 1 . 1 7 7 GLN HG3 H 1 2.229 0.009 . . . . . . A 3 GLN HG3 . 31108 1 46 . 1 . 1 7 7 GLN HE21 H 1 6.813 0.007 . . . . . . A 3 GLN HE21 . 31108 1 47 . 1 . 1 7 7 GLN HE22 H 1 7.397 0.006 . . . . . . A 3 GLN HE22 . 31108 1 48 . 1 . 1 7 7 GLN C C 13 174.342 0.000 . . . . . . A 3 GLN C . 31108 1 49 . 1 . 1 7 7 GLN CA C 13 54.450 0.000 . . . . . . A 3 GLN CA . 31108 1 50 . 1 . 1 7 7 GLN CB C 13 31.611 0.000 . . . . . . A 3 GLN CB . 31108 1 51 . 1 . 1 7 7 GLN CG C 13 34.098 0.000 . . . . . . A 3 GLN CG . 31108 1 52 . 1 . 1 7 7 GLN N N 15 124.929 0.000 . . . . . . A 3 GLN N . 31108 1 53 . 1 . 1 7 7 GLN NE2 N 15 111.726 0.000 . . . . . . A 3 GLN NE2 . 31108 1 54 . 1 . 1 8 8 LEU H H 1 8.601 0.000 . . . . . . A 4 LEU H . 31108 1 55 . 1 . 1 8 8 LEU HA H 1 5.150 0.006 . . . . . . A 4 LEU HA . 31108 1 56 . 1 . 1 8 8 LEU HB2 H 1 1.445 0.003 . . . . . . A 4 LEU HB2 . 31108 1 57 . 1 . 1 8 8 LEU HB3 H 1 1.092 0.010 . . . . . . A 4 LEU HB3 . 31108 1 58 . 1 . 1 8 8 LEU HG H 1 1.293 0.000 . . . . . . A 4 LEU HG . 31108 1 59 . 1 . 1 8 8 LEU HD11 H 1 0.505 0.007 . . . . . . A 4 LEU HD11 . 31108 1 60 . 1 . 1 8 8 LEU HD12 H 1 0.505 0.007 . . . . . . A 4 LEU HD12 . 31108 1 61 . 1 . 1 8 8 LEU HD13 H 1 0.505 0.007 . . . . . . A 4 LEU HD13 . 31108 1 62 . 1 . 1 8 8 LEU HD21 H 1 0.525 0.015 . . . . . . A 4 LEU HD21 . 31108 1 63 . 1 . 1 8 8 LEU HD22 H 1 0.525 0.015 . . . . . . A 4 LEU HD22 . 31108 1 64 . 1 . 1 8 8 LEU HD23 H 1 0.525 0.015 . . . . . . A 4 LEU HD23 . 31108 1 65 . 1 . 1 8 8 LEU C C 13 176.448 0.000 . . . . . . A 4 LEU C . 31108 1 66 . 1 . 1 8 8 LEU CA C 13 53.458 0.000 . . . . . . A 4 LEU CA . 31108 1 67 . 1 . 1 8 8 LEU CB C 13 44.078 0.000 . . . . . . A 4 LEU CB . 31108 1 68 . 1 . 1 8 8 LEU CG C 13 26.908 0.000 . . . . . . A 4 LEU CG . 31108 1 69 . 1 . 1 8 8 LEU CD1 C 13 23.841 0.000 . . . . . . A 4 LEU CD1 . 31108 1 70 . 1 . 1 8 8 LEU CD2 C 13 26.329 0.000 . . . . . . A 4 LEU CD2 . 31108 1 71 . 1 . 1 8 8 LEU N N 15 123.597 0.000 . . . . . . A 4 LEU N . 31108 1 72 . 1 . 1 9 9 VAL H H 1 8.530 0.002 . . . . . . A 5 VAL H . 31108 1 73 . 1 . 1 9 9 VAL HA H 1 4.394 0.003 . . . . . . A 5 VAL HA . 31108 1 74 . 1 . 1 9 9 VAL HB H 1 2.015 0.002 . . . . . . A 5 VAL HB . 31108 1 75 . 1 . 1 9 9 VAL HG11 H 1 0.989 0.005 . . . . . . A 5 VAL HG11 . 31108 1 76 . 1 . 1 9 9 VAL HG12 H 1 0.989 0.005 . . . . . . A 5 VAL HG12 . 31108 1 77 . 1 . 1 9 9 VAL HG13 H 1 0.989 0.005 . . . . . . A 5 VAL HG13 . 31108 1 78 . 1 . 1 9 9 VAL HG21 H 1 0.974 0.002 . . . . . . A 5 VAL HG21 . 31108 1 79 . 1 . 1 9 9 VAL HG22 H 1 0.974 0.002 . . . . . . A 5 VAL HG22 . 31108 1 80 . 1 . 1 9 9 VAL HG23 H 1 0.974 0.002 . . . . . . A 5 VAL HG23 . 31108 1 81 . 1 . 1 9 9 VAL C C 13 176.368 0.113 . . . . . . A 5 VAL C . 31108 1 82 . 1 . 1 9 9 VAL CA C 13 62.294 0.000 . . . . . . A 5 VAL CA . 31108 1 83 . 1 . 1 9 9 VAL CB C 13 35.011 0.000 . . . . . . A 5 VAL CB . 31108 1 84 . 1 . 1 9 9 VAL CG1 C 13 21.466 0.000 . . . . . . A 5 VAL CG1 . 31108 1 85 . 1 . 1 9 9 VAL CG2 C 13 21.193 0.000 . . . . . . A 5 VAL CG2 . 31108 1 86 . 1 . 1 9 9 VAL N N 15 121.771 0.106 . . . . . . A 5 VAL N . 31108 1 87 . 1 . 1 10 10 GLU H H 1 9.393 0.000 . . . . . . A 6 GLU H . 31108 1 88 . 1 . 1 10 10 GLU HA H 1 5.447 0.000 . . . . . . A 6 GLU HA . 31108 1 89 . 1 . 1 10 10 GLU HB2 H 1 2.214 0.000 . . . . . . A 6 GLU HB2 . 31108 1 90 . 1 . 1 10 10 GLU HB3 H 1 2.282 0.003 . . . . . . A 6 GLU HB3 . 31108 1 91 . 1 . 1 10 10 GLU HG2 H 1 2.599 0.009 . . . . . . A 6 GLU HG2 . 31108 1 92 . 1 . 1 10 10 GLU HG3 H 1 2.201 0.001 . . . . . . A 6 GLU HG3 . 31108 1 93 . 1 . 1 10 10 GLU C C 13 176.270 0.000 . . . . . . A 6 GLU C . 31108 1 94 . 1 . 1 10 10 GLU CA C 13 56.500 0.000 . . . . . . A 6 GLU CA . 31108 1 95 . 1 . 1 10 10 GLU CB C 13 32.103 0.000 . . . . . . A 6 GLU CB . 31108 1 96 . 1 . 1 10 10 GLU CG C 13 37.965 0.000 . . . . . . A 6 GLU CG . 31108 1 97 . 1 . 1 10 10 GLU N N 15 130.190 0.000 . . . . . . A 6 GLU N . 31108 1 98 . 1 . 1 11 11 SER H H 1 9.583 0.006 . . . . . . A 7 SER H . 31108 1 99 . 1 . 1 11 11 SER HA H 1 4.880 0.003 . . . . . . A 7 SER HA . 31108 1 100 . 1 . 1 11 11 SER HB2 H 1 3.921 0.003 . . . . . . A 7 SER HB2 . 31108 1 101 . 1 . 1 11 11 SER HB3 H 1 3.921 0.003 . . . . . . A 7 SER HB3 . 31108 1 102 . 1 . 1 11 11 SER C C 13 173.610 0.000 . . . . . . A 7 SER C . 31108 1 103 . 1 . 1 11 11 SER CA C 13 57.975 0.000 . . . . . . A 7 SER CA . 31108 1 104 . 1 . 1 11 11 SER CB C 13 66.021 0.000 . . . . . . A 7 SER CB . 31108 1 105 . 1 . 1 11 11 SER N N 15 115.702 0.000 . . . . . . A 7 SER N . 31108 1 106 . 1 . 1 12 12 GLY H H 1 8.544 0.004 . . . . . . A 8 GLY H . 31108 1 107 . 1 . 1 12 12 GLY HA2 H 1 4.705 0.003 . . . . . . A 8 GLY HA2 . 31108 1 108 . 1 . 1 12 12 GLY HA3 H 1 3.730 0.000 . . . . . . A 8 GLY HA3 . 31108 1 109 . 1 . 1 12 12 GLY C C 13 174.395 0.000 . . . . . . A 8 GLY C . 31108 1 110 . 1 . 1 12 12 GLY CA C 13 44.838 0.000 . . . . . . A 8 GLY CA . 31108 1 111 . 1 . 1 12 12 GLY N N 15 107.312 0.000 . . . . . . A 8 GLY N . 31108 1 112 . 1 . 1 13 13 GLY H H 1 7.801 0.004 . . . . . . A 9 GLY H . 31108 1 113 . 1 . 1 13 13 GLY HA2 H 1 4.000 0.001 . . . . . . A 9 GLY HA2 . 31108 1 114 . 1 . 1 13 13 GLY HA3 H 1 3.439 0.005 . . . . . . A 9 GLY HA3 . 31108 1 115 . 1 . 1 13 13 GLY C C 13 172.946 0.000 . . . . . . A 9 GLY C . 31108 1 116 . 1 . 1 13 13 GLY CA C 13 45.343 0.000 . . . . . . A 9 GLY CA . 31108 1 117 . 1 . 1 13 13 GLY N N 15 105.297 0.000 . . . . . . A 9 GLY N . 31108 1 118 . 1 . 1 14 14 GLY H H 1 7.683 0.002 . . . . . . A 10 GLY H . 31108 1 119 . 1 . 1 14 14 GLY HA2 H 1 4.287 0.003 . . . . . . A 10 GLY HA2 . 31108 1 120 . 1 . 1 14 14 GLY HA3 H 1 3.847 0.006 . . . . . . A 10 GLY HA3 . 31108 1 121 . 1 . 1 14 14 GLY C C 13 170.774 0.000 . . . . . . A 10 GLY C . 31108 1 122 . 1 . 1 14 14 GLY CA C 13 44.960 0.000 . . . . . . A 10 GLY CA . 31108 1 123 . 1 . 1 14 14 GLY N N 15 107.154 0.000 . . . . . . A 10 GLY N . 31108 1 124 . 1 . 1 15 15 LEU H H 1 8.063 0.012 . . . . . . A 11 LEU H . 31108 1 125 . 1 . 1 15 15 LEU HA H 1 5.271 0.008 . . . . . . A 11 LEU HA . 31108 1 126 . 1 . 1 15 15 LEU HB2 H 1 1.636 0.000 . . . . . . A 11 LEU HB2 . 31108 1 127 . 1 . 1 15 15 LEU HB3 H 1 1.478 0.000 . . . . . . A 11 LEU HB3 . 31108 1 128 . 1 . 1 15 15 LEU HG H 1 1.466 0.000 . . . . . . A 11 LEU HG . 31108 1 129 . 1 . 1 15 15 LEU HD11 H 1 0.850 0.004 . . . . . . A 11 LEU HD11 . 31108 1 130 . 1 . 1 15 15 LEU HD12 H 1 0.850 0.004 . . . . . . A 11 LEU HD12 . 31108 1 131 . 1 . 1 15 15 LEU HD13 H 1 0.850 0.004 . . . . . . A 11 LEU HD13 . 31108 1 132 . 1 . 1 15 15 LEU HD21 H 1 0.849 0.000 . . . . . . A 11 LEU HD21 . 31108 1 133 . 1 . 1 15 15 LEU HD22 H 1 0.849 0.000 . . . . . . A 11 LEU HD22 . 31108 1 134 . 1 . 1 15 15 LEU HD23 H 1 0.849 0.000 . . . . . . A 11 LEU HD23 . 31108 1 135 . 1 . 1 15 15 LEU C C 13 176.788 0.000 . . . . . . A 11 LEU C . 31108 1 136 . 1 . 1 15 15 LEU CA C 13 54.351 0.000 . . . . . . A 11 LEU CA . 31108 1 137 . 1 . 1 15 15 LEU CB C 13 43.877 0.000 . . . . . . A 11 LEU CB . 31108 1 138 . 1 . 1 15 15 LEU CG C 13 27.948 0.000 . . . . . . A 11 LEU CG . 31108 1 139 . 1 . 1 15 15 LEU CD1 C 13 24.876 0.000 . . . . . . A 11 LEU CD1 . 31108 1 140 . 1 . 1 15 15 LEU CD2 C 13 25.000 0.000 . . . . . . A 11 LEU CD2 . 31108 1 141 . 1 . 1 15 15 LEU N N 15 122.619 0.000 . . . . . . A 11 LEU N . 31108 1 142 . 1 . 1 16 16 VAL H H 1 8.946 0.007 . . . . . . A 12 VAL H . 31108 1 143 . 1 . 1 16 16 VAL HA H 1 4.493 0.006 . . . . . . A 12 VAL HA . 31108 1 144 . 1 . 1 16 16 VAL HB H 1 1.919 0.012 . . . . . . A 12 VAL HB . 31108 1 145 . 1 . 1 16 16 VAL HG11 H 1 0.808 0.001 . . . . . . A 12 VAL HG11 . 31108 1 146 . 1 . 1 16 16 VAL HG12 H 1 0.808 0.001 . . . . . . A 12 VAL HG12 . 31108 1 147 . 1 . 1 16 16 VAL HG13 H 1 0.808 0.001 . . . . . . A 12 VAL HG13 . 31108 1 148 . 1 . 1 16 16 VAL HG21 H 1 0.859 0.009 . . . . . . A 12 VAL HG21 . 31108 1 149 . 1 . 1 16 16 VAL HG22 H 1 0.859 0.009 . . . . . . A 12 VAL HG22 . 31108 1 150 . 1 . 1 16 16 VAL HG23 H 1 0.859 0.009 . . . . . . A 12 VAL HG23 . 31108 1 151 . 1 . 1 16 16 VAL C C 13 172.959 0.000 . . . . . . A 12 VAL C . 31108 1 152 . 1 . 1 16 16 VAL CA C 13 59.792 0.000 . . . . . . A 12 VAL CA . 31108 1 153 . 1 . 1 16 16 VAL CB C 13 35.951 0.000 . . . . . . A 12 VAL CB . 31108 1 154 . 1 . 1 16 16 VAL CG1 C 13 21.797 0.000 . . . . . . A 12 VAL CG1 . 31108 1 155 . 1 . 1 16 16 VAL CG2 C 13 21.413 0.000 . . . . . . A 12 VAL CG2 . 31108 1 156 . 1 . 1 16 16 VAL N N 15 124.285 0.000 . . . . . . A 12 VAL N . 31108 1 157 . 1 . 1 17 17 GLN H H 1 8.175 0.007 . . . . . . A 13 GLN H . 31108 1 158 . 1 . 1 17 17 GLN HA H 1 4.571 0.006 . . . . . . A 13 GLN HA . 31108 1 159 . 1 . 1 17 17 GLN HB2 H 1 1.940 0.000 . . . . . . A 13 GLN HB2 . 31108 1 160 . 1 . 1 17 17 GLN HB3 H 1 2.019 0.006 . . . . . . A 13 GLN HB3 . 31108 1 161 . 1 . 1 17 17 GLN HG2 H 1 2.419 0.005 . . . . . . A 13 GLN HG2 . 31108 1 162 . 1 . 1 17 17 GLN HG3 H 1 2.401 0.000 . . . . . . A 13 GLN HG3 . 31108 1 163 . 1 . 1 17 17 GLN HE21 H 1 6.934 0.002 . . . . . . A 13 GLN HE21 . 31108 1 164 . 1 . 1 17 17 GLN HE22 H 1 7.580 0.010 . . . . . . A 13 GLN HE22 . 31108 1 165 . 1 . 1 17 17 GLN C C 13 176.086 0.000 . . . . . . A 13 GLN C . 31108 1 166 . 1 . 1 17 17 GLN CA C 13 55.208 0.000 . . . . . . A 13 GLN CA . 31108 1 167 . 1 . 1 17 17 GLN CB C 13 30.292 0.000 . . . . . . A 13 GLN CB . 31108 1 168 . 1 . 1 17 17 GLN CG C 13 34.213 0.000 . . . . . . A 13 GLN CG . 31108 1 169 . 1 . 1 17 17 GLN N N 15 123.216 0.000 . . . . . . A 13 GLN N . 31108 1 170 . 1 . 1 17 17 GLN NE2 N 15 112.249 0.000 . . . . . . A 13 GLN NE2 . 31108 1 171 . 1 . 1 18 18 ALA H H 1 8.314 0.001 . . . . . . A 14 ALA H . 31108 1 172 . 1 . 1 18 18 ALA HA H 1 3.662 0.004 . . . . . . A 14 ALA HA . 31108 1 173 . 1 . 1 18 18 ALA HB1 H 1 1.384 0.002 . . . . . . A 14 ALA HB1 . 31108 1 174 . 1 . 1 18 18 ALA HB2 H 1 1.384 0.002 . . . . . . A 14 ALA HB2 . 31108 1 175 . 1 . 1 18 18 ALA HB3 H 1 1.384 0.002 . . . . . . A 14 ALA HB3 . 31108 1 176 . 1 . 1 18 18 ALA C C 13 178.424 0.000 . . . . . . A 14 ALA C . 31108 1 177 . 1 . 1 18 18 ALA CA C 13 54.050 0.000 . . . . . . A 14 ALA CA . 31108 1 178 . 1 . 1 18 18 ALA CB C 13 18.196 0.000 . . . . . . A 14 ALA CB . 31108 1 179 . 1 . 1 18 18 ALA N N 15 124.492 0.000 . . . . . . A 14 ALA N . 31108 1 180 . 1 . 1 19 19 GLY H H 1 9.722 0.002 . . . . . . A 15 GLY H . 31108 1 181 . 1 . 1 19 19 GLY HA2 H 1 4.453 0.002 . . . . . . A 15 GLY HA2 . 31108 1 182 . 1 . 1 19 19 GLY HA3 H 1 3.769 0.014 . . . . . . A 15 GLY HA3 . 31108 1 183 . 1 . 1 19 19 GLY C C 13 175.618 0.000 . . . . . . A 15 GLY C . 31108 1 184 . 1 . 1 19 19 GLY CA C 13 44.752 0.000 . . . . . . A 15 GLY CA . 31108 1 185 . 1 . 1 19 19 GLY N N 15 113.344 0.000 . . . . . . A 15 GLY N . 31108 1 186 . 1 . 1 20 20 GLY H H 1 8.529 0.002 . . . . . . A 16 GLY H . 31108 1 187 . 1 . 1 20 20 GLY HA2 H 1 4.356 0.001 . . . . . . A 16 GLY HA2 . 31108 1 188 . 1 . 1 20 20 GLY HA3 H 1 3.778 0.002 . . . . . . A 16 GLY HA3 . 31108 1 189 . 1 . 1 20 20 GLY C C 13 170.778 0.000 . . . . . . A 16 GLY C . 31108 1 190 . 1 . 1 20 20 GLY CA C 13 44.815 0.000 . . . . . . A 16 GLY CA . 31108 1 191 . 1 . 1 20 20 GLY N N 15 109.389 0.000 . . . . . . A 16 GLY N . 31108 1 192 . 1 . 1 21 21 SER H H 1 7.922 0.001 . . . . . . A 17 SER H . 31108 1 193 . 1 . 1 21 21 SER HA H 1 5.584 0.006 . . . . . . A 17 SER HA . 31108 1 194 . 1 . 1 21 21 SER HB2 H 1 3.815 0.006 . . . . . . A 17 SER HB2 . 31108 1 195 . 1 . 1 21 21 SER HB3 H 1 3.668 0.015 . . . . . . A 17 SER HB3 . 31108 1 196 . 1 . 1 21 21 SER C C 13 172.919 0.000 . . . . . . A 17 SER C . 31108 1 197 . 1 . 1 21 21 SER CA C 13 56.759 0.000 . . . . . . A 17 SER CA . 31108 1 198 . 1 . 1 21 21 SER CB C 13 67.765 0.000 . . . . . . A 17 SER CB . 31108 1 199 . 1 . 1 21 21 SER N N 15 110.027 0.000 . . . . . . A 17 SER N . 31108 1 200 . 1 . 1 22 22 LEU H H 1 8.533 0.007 . . . . . . A 18 LEU H . 31108 1 201 . 1 . 1 22 22 LEU HA H 1 4.346 0.000 . . . . . . A 18 LEU HA . 31108 1 202 . 1 . 1 22 22 LEU HB2 H 1 1.255 0.011 . . . . . . A 18 LEU HB2 . 31108 1 203 . 1 . 1 22 22 LEU HB3 H 1 1.255 0.011 . . . . . . A 18 LEU HB3 . 31108 1 204 . 1 . 1 22 22 LEU HG H 1 1.239 0.000 . . . . . . A 18 LEU HG . 31108 1 205 . 1 . 1 22 22 LEU HD11 H 1 0.650 0.008 . . . . . . A 18 LEU HD11 . 31108 1 206 . 1 . 1 22 22 LEU HD12 H 1 0.650 0.008 . . . . . . A 18 LEU HD12 . 31108 1 207 . 1 . 1 22 22 LEU HD13 H 1 0.650 0.008 . . . . . . A 18 LEU HD13 . 31108 1 208 . 1 . 1 22 22 LEU HD21 H 1 0.656 0.000 . . . . . . A 18 LEU HD21 . 31108 1 209 . 1 . 1 22 22 LEU HD22 H 1 0.656 0.000 . . . . . . A 18 LEU HD22 . 31108 1 210 . 1 . 1 22 22 LEU HD23 H 1 0.656 0.000 . . . . . . A 18 LEU HD23 . 31108 1 211 . 1 . 1 22 22 LEU C C 13 173.477 0.000 . . . . . . A 18 LEU C . 31108 1 212 . 1 . 1 22 22 LEU CA C 13 54.663 0.000 . . . . . . A 18 LEU CA . 31108 1 213 . 1 . 1 22 22 LEU CB C 13 48.017 0.000 . . . . . . A 18 LEU CB . 31108 1 214 . 1 . 1 22 22 LEU CG C 13 26.977 0.000 . . . . . . A 18 LEU CG . 31108 1 215 . 1 . 1 22 22 LEU CD1 C 13 24.671 0.000 . . . . . . A 18 LEU CD1 . 31108 1 216 . 1 . 1 22 22 LEU CD2 C 13 25.386 0.000 . . . . . . A 18 LEU CD2 . 31108 1 217 . 1 . 1 22 22 LEU N N 15 121.804 0.107 . . . . . . A 18 LEU N . 31108 1 218 . 1 . 1 23 23 ARG H H 1 8.046 0.009 . . . . . . A 19 ARG H . 31108 1 219 . 1 . 1 23 23 ARG HA H 1 5.037 0.007 . . . . . . A 19 ARG HA . 31108 1 220 . 1 . 1 23 23 ARG HB2 H 1 1.630 0.000 . . . . . . A 19 ARG HB2 . 31108 1 221 . 1 . 1 23 23 ARG HB3 H 1 1.614 0.000 . . . . . . A 19 ARG HB3 . 31108 1 222 . 1 . 1 23 23 ARG HG2 H 1 1.132 0.014 . . . . . . A 19 ARG HG2 . 31108 1 223 . 1 . 1 23 23 ARG HG3 H 1 1.178 0.000 . . . . . . A 19 ARG HG3 . 31108 1 224 . 1 . 1 23 23 ARG HD2 H 1 3.107 0.000 . . . . . . A 19 ARG HD2 . 31108 1 225 . 1 . 1 23 23 ARG HD3 H 1 3.073 0.000 . . . . . . A 19 ARG HD3 . 31108 1 226 . 1 . 1 23 23 ARG HE H 1 7.707 0.000 . . . . . . A 19 ARG HE . 31108 1 227 . 1 . 1 23 23 ARG C C 13 175.499 0.000 . . . . . . A 19 ARG C . 31108 1 228 . 1 . 1 23 23 ARG CA C 13 54.398 0.000 . . . . . . A 19 ARG CA . 31108 1 229 . 1 . 1 23 23 ARG CB C 13 32.804 0.000 . . . . . . A 19 ARG CB . 31108 1 230 . 1 . 1 23 23 ARG CG C 13 28.696 0.000 . . . . . . A 19 ARG CG . 31108 1 231 . 1 . 1 23 23 ARG CD C 13 43.703 0.000 . . . . . . A 19 ARG CD . 31108 1 232 . 1 . 1 23 23 ARG N N 15 122.619 0.000 . . . . . . A 19 ARG N . 31108 1 233 . 1 . 1 23 23 ARG NE N 15 85.421 0.000 . . . . . . A 19 ARG NE . 31108 1 234 . 1 . 1 24 24 LEU H H 1 8.535 0.001 . . . . . . A 20 LEU H . 31108 1 235 . 1 . 1 24 24 LEU HA H 1 4.871 0.000 . . . . . . A 20 LEU HA . 31108 1 236 . 1 . 1 24 24 LEU HB2 H 1 0.848 0.004 . . . . . . A 20 LEU HB2 . 31108 1 237 . 1 . 1 24 24 LEU HB3 H 1 0.515 0.005 . . . . . . A 20 LEU HB3 . 31108 1 238 . 1 . 1 24 24 LEU HG H 1 1.060 0.000 . . . . . . A 20 LEU HG . 31108 1 239 . 1 . 1 24 24 LEU HD11 H 1 -0.277 0.011 . . . . . . A 20 LEU HD11 . 31108 1 240 . 1 . 1 24 24 LEU HD12 H 1 -0.277 0.011 . . . . . . A 20 LEU HD12 . 31108 1 241 . 1 . 1 24 24 LEU HD13 H 1 -0.277 0.011 . . . . . . A 20 LEU HD13 . 31108 1 242 . 1 . 1 24 24 LEU HD21 H 1 0.186 0.007 . . . . . . A 20 LEU HD21 . 31108 1 243 . 1 . 1 24 24 LEU HD22 H 1 0.186 0.007 . . . . . . A 20 LEU HD22 . 31108 1 244 . 1 . 1 24 24 LEU HD23 H 1 0.186 0.007 . . . . . . A 20 LEU HD23 . 31108 1 245 . 1 . 1 24 24 LEU C C 13 176.828 0.000 . . . . . . A 20 LEU C . 31108 1 246 . 1 . 1 24 24 LEU CA C 13 52.848 0.000 . . . . . . A 20 LEU CA . 31108 1 247 . 1 . 1 24 24 LEU CB C 13 43.961 0.000 . . . . . . A 20 LEU CB . 31108 1 248 . 1 . 1 24 24 LEU CG C 13 26.300 0.000 . . . . . . A 20 LEU CG . 31108 1 249 . 1 . 1 24 24 LEU CD1 C 13 25.937 0.000 . . . . . . A 20 LEU CD1 . 31108 1 250 . 1 . 1 24 24 LEU CD2 C 13 21.855 0.000 . . . . . . A 20 LEU CD2 . 31108 1 251 . 1 . 1 24 24 LEU N N 15 126.845 0.000 . . . . . . A 20 LEU N . 31108 1 252 . 1 . 1 25 25 SER H H 1 8.739 0.003 . . . . . . A 21 SER H . 31108 1 253 . 1 . 1 25 25 SER HA H 1 5.496 0.001 . . . . . . A 21 SER HA . 31108 1 254 . 1 . 1 25 25 SER HB2 H 1 3.564 0.006 . . . . . . A 21 SER HB2 . 31108 1 255 . 1 . 1 25 25 SER HB3 H 1 3.564 0.006 . . . . . . A 21 SER HB3 . 31108 1 256 . 1 . 1 25 25 SER C C 13 172.946 0.000 . . . . . . A 21 SER C . 31108 1 257 . 1 . 1 25 25 SER CA C 13 57.679 0.000 . . . . . . A 21 SER CA . 31108 1 258 . 1 . 1 25 25 SER CB C 13 65.885 0.000 . . . . . . A 21 SER CB . 31108 1 259 . 1 . 1 25 25 SER N N 15 114.149 0.000 . . . . . . A 21 SER N . 31108 1 260 . 1 . 1 26 26 CYS H H 1 8.734 0.008 . . . . . . A 22 CYS H . 31108 1 261 . 1 . 1 26 26 CYS HA H 1 5.495 0.000 . . . . . . A 22 CYS HA . 31108 1 262 . 1 . 1 26 26 CYS HB2 H 1 3.088 0.012 . . . . . . A 22 CYS HB2 . 31108 1 263 . 1 . 1 26 26 CYS HB3 H 1 3.335 0.006 . . . . . . A 22 CYS HB3 . 31108 1 264 . 1 . 1 26 26 CYS C C 13 171.355 0.000 . . . . . . A 22 CYS C . 31108 1 265 . 1 . 1 26 26 CYS CA C 13 52.911 0.000 . . . . . . A 22 CYS CA . 31108 1 266 . 1 . 1 26 26 CYS CB C 13 41.097 0.000 . . . . . . A 22 CYS CB . 31108 1 267 . 1 . 1 26 26 CYS N N 15 126.928 0.000 . . . . . . A 22 CYS N . 31108 1 268 . 1 . 1 27 27 ALA H H 1 8.547 0.001 . . . . . . A 23 ALA H . 31108 1 269 . 1 . 1 27 27 ALA HA H 1 4.963 0.016 . . . . . . A 23 ALA HA . 31108 1 270 . 1 . 1 27 27 ALA HB1 H 1 1.381 0.006 . . . . . . A 23 ALA HB1 . 31108 1 271 . 1 . 1 27 27 ALA HB2 H 1 1.381 0.006 . . . . . . A 23 ALA HB2 . 31108 1 272 . 1 . 1 27 27 ALA HB3 H 1 1.381 0.006 . . . . . . A 23 ALA HB3 . 31108 1 273 . 1 . 1 27 27 ALA C C 13 176.270 0.000 . . . . . . A 23 ALA C . 31108 1 274 . 1 . 1 27 27 ALA CA C 13 50.761 0.000 . . . . . . A 23 ALA CA . 31108 1 275 . 1 . 1 27 27 ALA CB C 13 21.825 0.000 . . . . . . A 23 ALA CB . 31108 1 276 . 1 . 1 27 27 ALA N N 15 128.494 0.000 . . . . . . A 23 ALA N . 31108 1 277 . 1 . 1 28 28 ALA H H 1 8.427 0.005 . . . . . . A 24 ALA H . 31108 1 278 . 1 . 1 28 28 ALA HA H 1 5.360 0.000 . . . . . . A 24 ALA HA . 31108 1 279 . 1 . 1 28 28 ALA HB1 H 1 1.074 0.001 . . . . . . A 24 ALA HB1 . 31108 1 280 . 1 . 1 28 28 ALA HB2 H 1 1.074 0.001 . . . . . . A 24 ALA HB2 . 31108 1 281 . 1 . 1 28 28 ALA HB3 H 1 1.074 0.001 . . . . . . A 24 ALA HB3 . 31108 1 282 . 1 . 1 28 28 ALA C C 13 177.041 0.000 . . . . . . A 24 ALA C . 31108 1 283 . 1 . 1 28 28 ALA CA C 13 50.251 0.000 . . . . . . A 24 ALA CA . 31108 1 284 . 1 . 1 28 28 ALA CB C 13 21.320 0.000 . . . . . . A 24 ALA CB . 31108 1 285 . 1 . 1 28 28 ALA N N 15 125.353 0.065 . . . . . . A 24 ALA N . 31108 1 286 . 1 . 1 29 29 SER H H 1 8.828 0.001 . . . . . . A 25 SER H . 31108 1 287 . 1 . 1 29 29 SER HA H 1 4.558 0.002 . . . . . . A 25 SER HA . 31108 1 288 . 1 . 1 29 29 SER HB2 H 1 3.918 0.001 . . . . . . A 25 SER HB2 . 31108 1 289 . 1 . 1 29 29 SER HB3 H 1 3.775 0.002 . . . . . . A 25 SER HB3 . 31108 1 290 . 1 . 1 29 29 SER C C 13 173.664 0.000 . . . . . . A 25 SER C . 31108 1 291 . 1 . 1 29 29 SER CA C 13 57.759 0.000 . . . . . . A 25 SER CA . 31108 1 292 . 1 . 1 29 29 SER CB C 13 65.393 0.000 . . . . . . A 25 SER CB . 31108 1 293 . 1 . 1 29 29 SER N N 15 117.369 0.000 . . . . . . A 25 SER N . 31108 1 294 . 1 . 1 30 30 GLY H H 1 8.440 0.004 . . . . . . A 26 GLY H . 31108 1 295 . 1 . 1 30 30 GLY HA2 H 1 4.388 0.007 . . . . . . A 26 GLY HA2 . 31108 1 296 . 1 . 1 30 30 GLY HA3 H 1 3.711 0.000 . . . . . . A 26 GLY HA3 . 31108 1 297 . 1 . 1 30 30 GLY C C 13 174.036 0.000 . . . . . . A 26 GLY C . 31108 1 298 . 1 . 1 30 30 GLY CA C 13 45.080 0.000 . . . . . . A 26 GLY CA . 31108 1 299 . 1 . 1 30 30 GLY N N 15 108.877 0.000 . . . . . . A 26 GLY N . 31108 1 300 . 1 . 1 31 31 SER H H 1 8.074 0.002 . . . . . . A 27 SER H . 31108 1 301 . 1 . 1 31 31 SER C C 13 175.377 0.000 . . . . . . A 27 SER C . 31108 1 302 . 1 . 1 31 31 SER N N 15 115.423 0.000 . . . . . . A 27 SER N . 31108 1 303 . 1 . 1 32 32 THR HA H 1 4.019 0.000 . . . . . . A 28 THR HA . 31108 1 304 . 1 . 1 32 32 THR HB H 1 4.214 0.000 . . . . . . A 28 THR HB . 31108 1 305 . 1 . 1 32 32 THR HG21 H 1 0.939 0.006 . . . . . . A 28 THR HG21 . 31108 1 306 . 1 . 1 32 32 THR HG22 H 1 0.939 0.006 . . . . . . A 28 THR HG22 . 31108 1 307 . 1 . 1 32 32 THR HG23 H 1 0.939 0.006 . . . . . . A 28 THR HG23 . 31108 1 308 . 1 . 1 32 32 THR C C 13 174.395 0.000 . . . . . . A 28 THR C . 31108 1 309 . 1 . 1 32 32 THR CA C 13 62.551 0.000 . . . . . . A 28 THR CA . 31108 1 310 . 1 . 1 32 32 THR CB C 13 68.734 0.000 . . . . . . A 28 THR CB . 31108 1 311 . 1 . 1 32 32 THR CG2 C 13 21.744 0.000 . . . . . . A 28 THR CG2 . 31108 1 312 . 1 . 1 33 33 PHE H H 1 7.550 0.005 . . . . . . A 29 PHE H . 31108 1 313 . 1 . 1 33 33 PHE HA H 1 4.670 0.000 . . . . . . A 29 PHE HA . 31108 1 314 . 1 . 1 33 33 PHE HB2 H 1 3.181 0.000 . . . . . . A 29 PHE HB2 . 31108 1 315 . 1 . 1 33 33 PHE HB3 H 1 2.969 0.006 . . . . . . A 29 PHE HB3 . 31108 1 316 . 1 . 1 33 33 PHE HD1 H 1 7.205 0.001 . . . . . . A 29 PHE HD1 . 31108 1 317 . 1 . 1 33 33 PHE HD2 H 1 7.205 0.001 . . . . . . A 29 PHE HD2 . 31108 1 318 . 1 . 1 33 33 PHE HE1 H 1 7.311 0.006 . . . . . . A 29 PHE HE1 . 31108 1 319 . 1 . 1 33 33 PHE HE2 H 1 7.311 0.006 . . . . . . A 29 PHE HE2 . 31108 1 320 . 1 . 1 33 33 PHE HZ H 1 7.079 0.005 . . . . . . A 29 PHE HZ . 31108 1 321 . 1 . 1 33 33 PHE C C 13 175.738 0.000 . . . . . . A 29 PHE C . 31108 1 322 . 1 . 1 33 33 PHE CA C 13 57.244 0.000 . . . . . . A 29 PHE CA . 31108 1 323 . 1 . 1 33 33 PHE CB C 13 40.336 0.000 . . . . . . A 29 PHE CB . 31108 1 324 . 1 . 1 33 33 PHE CD1 C 13 132.210 0.000 . . . . . . A 29 PHE CD1 . 31108 1 325 . 1 . 1 33 33 PHE CE1 C 13 131.833 0.000 . . . . . . A 29 PHE CE1 . 31108 1 326 . 1 . 1 33 33 PHE CZ C 13 130.278 0.000 . . . . . . A 29 PHE CZ . 31108 1 327 . 1 . 1 33 33 PHE N N 15 119.744 0.130 . . . . . . A 29 PHE N . 31108 1 328 . 1 . 1 34 34 SER H H 1 8.496 0.000 . . . . . . A 30 SER H . 31108 1 329 . 1 . 1 34 34 SER HA H 1 4.546 0.000 . . . . . . A 30 SER HA . 31108 1 330 . 1 . 1 34 34 SER HB2 H 1 3.925 0.000 . . . . . . A 30 SER HB2 . 31108 1 331 . 1 . 1 34 34 SER HB3 H 1 3.925 0.000 . . . . . . A 30 SER HB3 . 31108 1 332 . 1 . 1 34 34 SER C C 13 174.910 0.000 . . . . . . A 30 SER C . 31108 1 333 . 1 . 1 34 34 SER CA C 13 58.472 0.000 . . . . . . A 30 SER CA . 31108 1 334 . 1 . 1 34 34 SER CB C 13 63.700 0.000 . . . . . . A 30 SER CB . 31108 1 335 . 1 . 1 34 34 SER N N 15 115.128 0.000 . . . . . . A 30 SER N . 31108 1 336 . 1 . 1 35 35 LEU H H 1 8.546 0.000 . . . . . . A 31 LEU H . 31108 1 337 . 1 . 1 35 35 LEU HA H 1 4.650 0.009 . . . . . . A 31 LEU HA . 31108 1 338 . 1 . 1 35 35 LEU HB2 H 1 1.795 0.012 . . . . . . A 31 LEU HB2 . 31108 1 339 . 1 . 1 35 35 LEU HB3 H 1 1.204 0.000 . . . . . . A 31 LEU HB3 . 31108 1 340 . 1 . 1 35 35 LEU HG H 1 1.638 0.000 . . . . . . A 31 LEU HG . 31108 1 341 . 1 . 1 35 35 LEU HD11 H 1 0.725 0.003 . . . . . . A 31 LEU HD11 . 31108 1 342 . 1 . 1 35 35 LEU HD12 H 1 0.725 0.003 . . . . . . A 31 LEU HD12 . 31108 1 343 . 1 . 1 35 35 LEU HD13 H 1 0.725 0.003 . . . . . . A 31 LEU HD13 . 31108 1 344 . 1 . 1 35 35 LEU HD21 H 1 0.727 0.016 . . . . . . A 31 LEU HD21 . 31108 1 345 . 1 . 1 35 35 LEU HD22 H 1 0.727 0.016 . . . . . . A 31 LEU HD22 . 31108 1 346 . 1 . 1 35 35 LEU HD23 H 1 0.727 0.016 . . . . . . A 31 LEU HD23 . 31108 1 347 . 1 . 1 35 35 LEU C C 13 176.921 0.000 . . . . . . A 31 LEU C . 31108 1 348 . 1 . 1 35 35 LEU CA C 13 54.616 0.000 . . . . . . A 31 LEU CA . 31108 1 349 . 1 . 1 35 35 LEU CB C 13 41.003 0.000 . . . . . . A 31 LEU CB . 31108 1 350 . 1 . 1 35 35 LEU CG C 13 27.300 0.000 . . . . . . A 31 LEU CG . 31108 1 351 . 1 . 1 35 35 LEU CD1 C 13 25.937 0.000 . . . . . . A 31 LEU CD1 . 31108 1 352 . 1 . 1 35 35 LEU CD2 C 13 23.345 0.000 . . . . . . A 31 LEU CD2 . 31108 1 353 . 1 . 1 35 35 LEU N N 15 124.080 0.000 . . . . . . A 31 LEU N . 31108 1 354 . 1 . 1 36 36 HIS H H 1 8.502 0.003 . . . . . . A 32 HIS H . 31108 1 355 . 1 . 1 36 36 HIS HA H 1 4.546 0.006 . . . . . . A 32 HIS HA . 31108 1 356 . 1 . 1 36 36 HIS HB2 H 1 3.262 0.003 . . . . . . A 32 HIS HB2 . 31108 1 357 . 1 . 1 36 36 HIS HB3 H 1 3.128 0.016 . . . . . . A 32 HIS HB3 . 31108 1 358 . 1 . 1 36 36 HIS HD2 H 1 7.062 0.004 . . . . . . A 32 HIS HD2 . 31108 1 359 . 1 . 1 36 36 HIS HE1 H 1 7.802 0.001 . . . . . . A 32 HIS HE1 . 31108 1 360 . 1 . 1 36 36 HIS C C 13 175.033 0.000 . . . . . . A 32 HIS C . 31108 1 361 . 1 . 1 36 36 HIS CA C 13 59.056 0.000 . . . . . . A 32 HIS CA . 31108 1 362 . 1 . 1 36 36 HIS CB C 13 32.480 0.000 . . . . . . A 32 HIS CB . 31108 1 363 . 1 . 1 36 36 HIS CD2 C 13 119.361 0.000 . . . . . . A 32 HIS CD2 . 31108 1 364 . 1 . 1 36 36 HIS CE1 C 13 138.985 0.000 . . . . . . A 32 HIS CE1 . 31108 1 365 . 1 . 1 36 36 HIS N N 15 126.226 0.000 . . . . . . A 32 HIS N . 31108 1 366 . 1 . 1 37 37 LEU H H 1 7.713 0.006 . . . . . . A 33 LEU H . 31108 1 367 . 1 . 1 37 37 LEU HA H 1 4.686 0.003 . . . . . . A 33 LEU HA . 31108 1 368 . 1 . 1 37 37 LEU HB2 H 1 1.498 0.007 . . . . . . A 33 LEU HB2 . 31108 1 369 . 1 . 1 37 37 LEU HB3 H 1 1.450 0.007 . . . . . . A 33 LEU HB3 . 31108 1 370 . 1 . 1 37 37 LEU HG H 1 1.331 0.006 . . . . . . A 33 LEU HG . 31108 1 371 . 1 . 1 37 37 LEU HD11 H 1 0.745 0.000 . . . . . . A 33 LEU HD11 . 31108 1 372 . 1 . 1 37 37 LEU HD12 H 1 0.745 0.000 . . . . . . A 33 LEU HD12 . 31108 1 373 . 1 . 1 37 37 LEU HD13 H 1 0.745 0.000 . . . . . . A 33 LEU HD13 . 31108 1 374 . 1 . 1 37 37 LEU HD21 H 1 0.496 0.014 . . . . . . A 33 LEU HD21 . 31108 1 375 . 1 . 1 37 37 LEU HD22 H 1 0.496 0.014 . . . . . . A 33 LEU HD22 . 31108 1 376 . 1 . 1 37 37 LEU HD23 H 1 0.496 0.014 . . . . . . A 33 LEU HD23 . 31108 1 377 . 1 . 1 37 37 LEU C C 13 175.538 0.000 . . . . . . A 33 LEU C . 31108 1 378 . 1 . 1 37 37 LEU CA C 13 55.139 0.000 . . . . . . A 33 LEU CA . 31108 1 379 . 1 . 1 37 37 LEU CB C 13 45.916 0.000 . . . . . . A 33 LEU CB . 31108 1 380 . 1 . 1 37 37 LEU CG C 13 27.300 0.000 . . . . . . A 33 LEU CG . 31108 1 381 . 1 . 1 37 37 LEU CD1 C 13 25.386 0.000 . . . . . . A 33 LEU CD1 . 31108 1 382 . 1 . 1 37 37 LEU CD2 C 13 24.387 0.000 . . . . . . A 33 LEU CD2 . 31108 1 383 . 1 . 1 37 37 LEU N N 15 118.664 0.000 . . . . . . A 33 LEU N . 31108 1 384 . 1 . 1 38 38 MET H H 1 8.254 0.002 . . . . . . A 34 MET H . 31108 1 385 . 1 . 1 38 38 MET HA H 1 5.287 0.009 . . . . . . A 34 MET HA . 31108 1 386 . 1 . 1 38 38 MET HB2 H 1 2.102 0.006 . . . . . . A 34 MET HB2 . 31108 1 387 . 1 . 1 38 38 MET HB3 H 1 1.515 0.009 . . . . . . A 34 MET HB3 . 31108 1 388 . 1 . 1 38 38 MET HG2 H 1 2.319 0.000 . . . . . . A 34 MET HG2 . 31108 1 389 . 1 . 1 38 38 MET HG3 H 1 2.253 0.000 . . . . . . A 34 MET HG3 . 31108 1 390 . 1 . 1 38 38 MET C C 13 175.219 0.000 . . . . . . A 34 MET C . 31108 1 391 . 1 . 1 38 38 MET CA C 13 55.228 0.000 . . . . . . A 34 MET CA . 31108 1 392 . 1 . 1 38 38 MET CB C 13 39.396 0.000 . . . . . . A 34 MET CB . 31108 1 393 . 1 . 1 38 38 MET CG C 13 33.772 0.000 . . . . . . A 34 MET CG . 31108 1 394 . 1 . 1 38 38 MET N N 15 121.303 0.000 . . . . . . A 34 MET N . 31108 1 395 . 1 . 1 39 39 GLY H H 1 9.073 0.002 . . . . . . A 35 GLY H . 31108 1 396 . 1 . 1 39 39 GLY HA2 H 1 4.462 0.005 . . . . . . A 35 GLY HA2 . 31108 1 397 . 1 . 1 39 39 GLY HA3 H 1 4.082 0.003 . . . . . . A 35 GLY HA3 . 31108 1 398 . 1 . 1 39 39 GLY C C 13 182.174 0.000 . . . . . . A 35 GLY C . 31108 1 399 . 1 . 1 39 39 GLY CA C 13 46.717 0.000 . . . . . . A 35 GLY CA . 31108 1 400 . 1 . 1 39 39 GLY N N 15 107.362 0.000 . . . . . . A 35 GLY N . 31108 1 401 . 1 . 1 40 40 TRP H H 1 9.354 0.003 . . . . . . A 36 TRP H . 31108 1 402 . 1 . 1 40 40 TRP HA H 1 5.760 0.007 . . . . . . A 36 TRP HA . 31108 1 403 . 1 . 1 40 40 TRP HB2 H 1 2.854 0.005 . . . . . . A 36 TRP HB2 . 31108 1 404 . 1 . 1 40 40 TRP HB3 H 1 3.274 0.013 . . . . . . A 36 TRP HB3 . 31108 1 405 . 1 . 1 40 40 TRP HD1 H 1 6.736 0.003 . . . . . . A 36 TRP HD1 . 31108 1 406 . 1 . 1 40 40 TRP HE1 H 1 7.983 0.004 . . . . . . A 36 TRP HE1 . 31108 1 407 . 1 . 1 40 40 TRP HE3 H 1 7.738 0.002 . . . . . . A 36 TRP HE3 . 31108 1 408 . 1 . 1 40 40 TRP HZ2 H 1 7.211 0.005 . . . . . . A 36 TRP HZ2 . 31108 1 409 . 1 . 1 40 40 TRP HZ3 H 1 7.009 0.000 . . . . . . A 36 TRP HZ3 . 31108 1 410 . 1 . 1 40 40 TRP HH2 H 1 7.085 0.012 . . . . . . A 36 TRP HH2 . 31108 1 411 . 1 . 1 40 40 TRP C C 13 174.501 0.000 . . . . . . A 36 TRP C . 31108 1 412 . 1 . 1 40 40 TRP CA C 13 56.427 0.000 . . . . . . A 36 TRP CA . 31108 1 413 . 1 . 1 40 40 TRP CB C 13 34.385 0.000 . . . . . . A 36 TRP CB . 31108 1 414 . 1 . 1 40 40 TRP CD1 C 13 124.089 0.000 . . . . . . A 36 TRP CD1 . 31108 1 415 . 1 . 1 40 40 TRP CE3 C 13 120.579 0.000 . . . . . . A 36 TRP CE3 . 31108 1 416 . 1 . 1 40 40 TRP CZ2 C 13 115.424 0.000 . . . . . . A 36 TRP CZ2 . 31108 1 417 . 1 . 1 40 40 TRP CZ3 C 13 122.794 0.000 . . . . . . A 36 TRP CZ3 . 31108 1 418 . 1 . 1 40 40 TRP CH2 C 13 124.358 0.000 . . . . . . A 36 TRP CH2 . 31108 1 419 . 1 . 1 40 40 TRP N N 15 116.639 0.000 . . . . . . A 36 TRP N . 31108 1 420 . 1 . 1 40 40 TRP NE1 N 15 122.265 0.000 . . . . . . A 36 TRP NE1 . 31108 1 421 . 1 . 1 41 41 TYR H H 1 10.183 0.002 . . . . . . A 37 TYR H . 31108 1 422 . 1 . 1 41 41 TYR HA H 1 5.187 0.005 . . . . . . A 37 TYR HA . 31108 1 423 . 1 . 1 41 41 TYR HB2 H 1 3.172 0.002 . . . . . . A 37 TYR HB2 . 31108 1 424 . 1 . 1 41 41 TYR HB3 H 1 2.940 0.010 . . . . . . A 37 TYR HB3 . 31108 1 425 . 1 . 1 41 41 TYR HD1 H 1 6.986 0.008 . . . . . . A 37 TYR HD1 . 31108 1 426 . 1 . 1 41 41 TYR HD2 H 1 6.986 0.008 . . . . . . A 37 TYR HD2 . 31108 1 427 . 1 . 1 41 41 TYR HE1 H 1 6.484 0.007 . . . . . . A 37 TYR HE1 . 31108 1 428 . 1 . 1 41 41 TYR HE2 H 1 6.484 0.007 . . . . . . A 37 TYR HE2 . 31108 1 429 . 1 . 1 41 41 TYR C C 13 174.554 0.000 . . . . . . A 37 TYR C . 31108 1 430 . 1 . 1 41 41 TYR CA C 13 56.923 0.000 . . . . . . A 37 TYR CA . 31108 1 431 . 1 . 1 41 41 TYR CB C 13 43.379 0.000 . . . . . . A 37 TYR CB . 31108 1 432 . 1 . 1 41 41 TYR CD1 C 13 133.043 0.000 . . . . . . A 37 TYR CD1 . 31108 1 433 . 1 . 1 41 41 TYR CE1 C 13 118.558 0.000 . . . . . . A 37 TYR CE1 . 31108 1 434 . 1 . 1 41 41 TYR N N 15 124.650 0.000 . . . . . . A 37 TYR N . 31108 1 435 . 1 . 1 42 42 ARG H H 1 9.883 0.004 . . . . . . A 38 ARG H . 31108 1 436 . 1 . 1 42 42 ARG HA H 1 5.853 0.005 . . . . . . A 38 ARG HA . 31108 1 437 . 1 . 1 42 42 ARG HB2 H 1 0.793 0.016 . . . . . . A 38 ARG HB2 . 31108 1 438 . 1 . 1 42 42 ARG HB3 H 1 0.793 0.016 . . . . . . A 38 ARG HB3 . 31108 1 439 . 1 . 1 42 42 ARG HG2 H 1 1.331 0.000 . . . . . . A 38 ARG HG2 . 31108 1 440 . 1 . 1 42 42 ARG HG3 H 1 1.290 0.000 . . . . . . A 38 ARG HG3 . 31108 1 441 . 1 . 1 42 42 ARG HD2 H 1 2.614 0.000 . . . . . . A 38 ARG HD2 . 31108 1 442 . 1 . 1 42 42 ARG HD3 H 1 2.614 0.000 . . . . . . A 38 ARG HD3 . 31108 1 443 . 1 . 1 42 42 ARG HE H 1 7.732 0.000 . . . . . . A 38 ARG HE . 31108 1 444 . 1 . 1 42 42 ARG C C 13 173.664 0.000 . . . . . . A 38 ARG C . 31108 1 445 . 1 . 1 42 42 ARG CA C 13 54.400 0.000 . . . . . . A 38 ARG CA . 31108 1 446 . 1 . 1 42 42 ARG CB C 13 32.633 0.000 . . . . . . A 38 ARG CB . 31108 1 447 . 1 . 1 42 42 ARG CG C 13 24.393 0.000 . . . . . . A 38 ARG CG . 31108 1 448 . 1 . 1 42 42 ARG CD C 13 45.247 0.000 . . . . . . A 38 ARG CD . 31108 1 449 . 1 . 1 42 42 ARG N N 15 116.686 0.000 . . . . . . A 38 ARG N . 31108 1 450 . 1 . 1 42 42 ARG NE N 15 84.298 0.000 . . . . . . A 38 ARG NE . 31108 1 451 . 1 . 1 43 43 GLN H H 1 9.399 0.001 . . . . . . A 39 GLN H . 31108 1 452 . 1 . 1 43 43 GLN HA H 1 4.780 0.004 . . . . . . A 39 GLN HA . 31108 1 453 . 1 . 1 43 43 GLN HB2 H 1 2.355 0.000 . . . . . . A 39 GLN HB2 . 31108 1 454 . 1 . 1 43 43 GLN HB3 H 1 1.623 0.014 . . . . . . A 39 GLN HB3 . 31108 1 455 . 1 . 1 43 43 GLN HG2 H 1 2.320 0.001 . . . . . . A 39 GLN HG2 . 31108 1 456 . 1 . 1 43 43 GLN HG3 H 1 2.122 0.017 . . . . . . A 39 GLN HG3 . 31108 1 457 . 1 . 1 43 43 GLN HE21 H 1 6.773 0.002 . . . . . . A 39 GLN HE21 . 31108 1 458 . 1 . 1 43 43 GLN HE22 H 1 7.700 0.008 . . . . . . A 39 GLN HE22 . 31108 1 459 . 1 . 1 43 43 GLN C C 13 174.344 0.000 . . . . . . A 39 GLN C . 31108 1 460 . 1 . 1 43 43 GLN CA C 13 55.248 0.000 . . . . . . A 39 GLN CA . 31108 1 461 . 1 . 1 43 43 GLN CB C 13 33.024 0.000 . . . . . . A 39 GLN CB . 31108 1 462 . 1 . 1 43 43 GLN CG C 13 33.603 0.162 . . . . . . A 39 GLN CG . 31108 1 463 . 1 . 1 43 43 GLN N N 15 121.814 0.000 . . . . . . A 39 GLN N . 31108 1 464 . 1 . 1 43 43 GLN NE2 N 15 111.749 0.000 . . . . . . A 39 GLN NE2 . 31108 1 465 . 1 . 1 44 44 ALA H H 1 9.295 0.000 . . . . . . A 40 ALA H . 31108 1 466 . 1 . 1 44 44 ALA C C 13 174.446 0.000 . . . . . . A 40 ALA C . 31108 1 467 . 1 . 1 44 44 ALA N N 15 135.108 0.000 . . . . . . A 40 ALA N . 31108 1 468 . 1 . 1 45 45 PRO HA H 1 4.333 0.007 . . . . . . A 41 PRO HA . 31108 1 469 . 1 . 1 45 45 PRO HB2 H 1 2.307 0.000 . . . . . . A 41 PRO HB2 . 31108 1 470 . 1 . 1 45 45 PRO HB3 H 1 1.930 0.000 . . . . . . A 41 PRO HB3 . 31108 1 471 . 1 . 1 45 45 PRO HG2 H 1 2.142 0.000 . . . . . . A 41 PRO HG2 . 31108 1 472 . 1 . 1 45 45 PRO HG3 H 1 2.016 0.000 . . . . . . A 41 PRO HG3 . 31108 1 473 . 1 . 1 45 45 PRO HD2 H 1 3.640 0.010 . . . . . . A 41 PRO HD2 . 31108 1 474 . 1 . 1 45 45 PRO HD3 H 1 3.845 0.007 . . . . . . A 41 PRO HD3 . 31108 1 475 . 1 . 1 45 45 PRO C C 13 178.424 0.000 . . . . . . A 41 PRO C . 31108 1 476 . 1 . 1 45 45 PRO CA C 13 64.601 0.000 . . . . . . A 41 PRO CA . 31108 1 477 . 1 . 1 45 45 PRO CB C 13 31.566 0.000 . . . . . . A 41 PRO CB . 31108 1 478 . 1 . 1 45 45 PRO CG C 13 28.255 0.000 . . . . . . A 41 PRO CG . 31108 1 479 . 1 . 1 45 45 PRO CD C 13 50.931 0.000 . . . . . . A 41 PRO CD . 31108 1 480 . 1 . 1 46 46 GLY H H 1 8.787 0.004 . . . . . . A 42 GLY H . 31108 1 481 . 1 . 1 46 46 GLY HA2 H 1 4.135 0.007 . . . . . . A 42 GLY HA2 . 31108 1 482 . 1 . 1 46 46 GLY HA3 H 1 3.755 0.005 . . . . . . A 42 GLY HA3 . 31108 1 483 . 1 . 1 46 46 GLY C C 13 174.169 0.000 . . . . . . A 42 GLY C . 31108 1 484 . 1 . 1 46 46 GLY CA C 13 45.905 0.000 . . . . . . A 42 GLY CA . 31108 1 485 . 1 . 1 46 46 GLY N N 15 112.675 0.000 . . . . . . A 42 GLY N . 31108 1 486 . 1 . 1 47 47 LYS H H 1 8.055 0.006 . . . . . . A 43 LYS H . 31108 1 487 . 1 . 1 47 47 LYS HA H 1 4.771 0.015 . . . . . . A 43 LYS HA . 31108 1 488 . 1 . 1 47 47 LYS HB2 H 1 2.043 0.020 . . . . . . A 43 LYS HB2 . 31108 1 489 . 1 . 1 47 47 LYS HB3 H 1 1.918 0.000 . . . . . . A 43 LYS HB3 . 31108 1 490 . 1 . 1 47 47 LYS HG2 H 1 1.434 0.001 . . . . . . A 43 LYS HG2 . 31108 1 491 . 1 . 1 47 47 LYS HG3 H 1 1.295 0.000 . . . . . . A 43 LYS HG3 . 31108 1 492 . 1 . 1 47 47 LYS HD2 H 1 1.672 0.006 . . . . . . A 43 LYS HD2 . 31108 1 493 . 1 . 1 47 47 LYS HD3 H 1 1.672 0.006 . . . . . . A 43 LYS HD3 . 31108 1 494 . 1 . 1 47 47 LYS HE2 H 1 3.007 0.002 . . . . . . A 43 LYS HE2 . 31108 1 495 . 1 . 1 47 47 LYS HE3 H 1 3.007 0.002 . . . . . . A 43 LYS HE3 . 31108 1 496 . 1 . 1 47 47 LYS C C 13 176.084 0.000 . . . . . . A 43 LYS C . 31108 1 497 . 1 . 1 47 47 LYS CA C 13 54.528 0.000 . . . . . . A 43 LYS CA . 31108 1 498 . 1 . 1 47 47 LYS CB C 13 35.415 0.000 . . . . . . A 43 LYS CB . 31108 1 499 . 1 . 1 47 47 LYS CG C 13 25.165 0.000 . . . . . . A 43 LYS CG . 31108 1 500 . 1 . 1 47 47 LYS CD C 13 29.027 0.000 . . . . . . A 43 LYS CD . 31108 1 501 . 1 . 1 47 47 LYS CE C 13 42.599 0.000 . . . . . . A 43 LYS CE . 31108 1 502 . 1 . 1 47 47 LYS N N 15 120.122 0.000 . . . . . . A 43 LYS N . 31108 1 503 . 1 . 1 48 48 GLN H H 1 8.264 0.006 . . . . . . A 44 GLN H . 31108 1 504 . 1 . 1 48 48 GLN HA H 1 4.350 0.001 . . . . . . A 44 GLN HA . 31108 1 505 . 1 . 1 48 48 GLN HB2 H 1 2.131 0.001 . . . . . . A 44 GLN HB2 . 31108 1 506 . 1 . 1 48 48 GLN HB3 H 1 1.971 0.000 . . . . . . A 44 GLN HB3 . 31108 1 507 . 1 . 1 48 48 GLN HG2 H 1 2.447 0.011 . . . . . . A 44 GLN HG2 . 31108 1 508 . 1 . 1 48 48 GLN HG3 H 1 2.447 0.011 . . . . . . A 44 GLN HG3 . 31108 1 509 . 1 . 1 48 48 GLN HE21 H 1 6.901 0.005 . . . . . . A 44 GLN HE21 . 31108 1 510 . 1 . 1 48 48 GLN HE22 H 1 7.622 0.008 . . . . . . A 44 GLN HE22 . 31108 1 511 . 1 . 1 48 48 GLN C C 13 176.243 0.000 . . . . . . A 44 GLN C . 31108 1 512 . 1 . 1 48 48 GLN CA C 13 55.101 0.000 . . . . . . A 44 GLN CA . 31108 1 513 . 1 . 1 48 48 GLN CB C 13 29.788 0.000 . . . . . . A 44 GLN CB . 31108 1 514 . 1 . 1 48 48 GLN CG C 13 34.213 0.000 . . . . . . A 44 GLN CG . 31108 1 515 . 1 . 1 48 48 GLN N N 15 117.738 0.000 . . . . . . A 44 GLN N . 31108 1 516 . 1 . 1 48 48 GLN NE2 N 15 113.038 0.000 . . . . . . A 44 GLN NE2 . 31108 1 517 . 1 . 1 49 49 ARG H H 1 8.658 0.001 . . . . . . A 45 ARG H . 31108 1 518 . 1 . 1 49 49 ARG HA H 1 4.520 0.013 . . . . . . A 45 ARG HA . 31108 1 519 . 1 . 1 49 49 ARG HB2 H 1 1.614 0.000 . . . . . . A 45 ARG HB2 . 31108 1 520 . 1 . 1 49 49 ARG HB3 H 1 1.614 0.000 . . . . . . A 45 ARG HB3 . 31108 1 521 . 1 . 1 49 49 ARG HG2 H 1 1.610 0.000 . . . . . . A 45 ARG HG2 . 31108 1 522 . 1 . 1 49 49 ARG HG3 H 1 1.342 0.016 . . . . . . A 45 ARG HG3 . 31108 1 523 . 1 . 1 49 49 ARG HD2 H 1 2.350 0.000 . . . . . . A 45 ARG HD2 . 31108 1 524 . 1 . 1 49 49 ARG HD3 H 1 2.350 0.000 . . . . . . A 45 ARG HD3 . 31108 1 525 . 1 . 1 49 49 ARG C C 13 175.764 0.000 . . . . . . A 45 ARG C . 31108 1 526 . 1 . 1 49 49 ARG CA C 13 57.325 0.000 . . . . . . A 45 ARG CA . 31108 1 527 . 1 . 1 49 49 ARG CB C 13 30.313 0.000 . . . . . . A 45 ARG CB . 31108 1 528 . 1 . 1 49 49 ARG CG C 13 27.262 0.000 . . . . . . A 45 ARG CG . 31108 1 529 . 1 . 1 49 49 ARG CD C 13 43.261 0.000 . . . . . . A 45 ARG CD . 31108 1 530 . 1 . 1 49 49 ARG N N 15 123.096 0.000 . . . . . . A 45 ARG N . 31108 1 531 . 1 . 1 50 50 GLU H H 1 9.492 0.000 . . . . . . A 46 GLU H . 31108 1 532 . 1 . 1 50 50 GLU HA H 1 5.109 0.004 . . . . . . A 46 GLU HA . 31108 1 533 . 1 . 1 50 50 GLU HB2 H 1 2.063 0.000 . . . . . . A 46 GLU HB2 . 31108 1 534 . 1 . 1 50 50 GLU HB3 H 1 2.153 0.006 . . . . . . A 46 GLU HB3 . 31108 1 535 . 1 . 1 50 50 GLU HG2 H 1 2.424 0.015 . . . . . . A 46 GLU HG2 . 31108 1 536 . 1 . 1 50 50 GLU HG3 H 1 2.150 0.000 . . . . . . A 46 GLU HG3 . 31108 1 537 . 1 . 1 50 50 GLU C C 13 175.126 0.000 . . . . . . A 46 GLU C . 31108 1 538 . 1 . 1 50 50 GLU CA C 13 53.934 0.000 . . . . . . A 46 GLU CA . 31108 1 539 . 1 . 1 50 50 GLU CB C 13 33.573 0.000 . . . . . . A 46 GLU CB . 31108 1 540 . 1 . 1 50 50 GLU CG C 13 35.393 0.000 . . . . . . A 46 GLU CG . 31108 1 541 . 1 . 1 50 50 GLU N N 15 125.298 0.000 . . . . . . A 46 GLU N . 31108 1 542 . 1 . 1 51 51 VAL H H 1 8.640 0.000 . . . . . . A 47 VAL H . 31108 1 543 . 1 . 1 51 51 VAL HA H 1 3.155 0.005 . . . . . . A 47 VAL HA . 31108 1 544 . 1 . 1 51 51 VAL HB H 1 1.849 0.005 . . . . . . A 47 VAL HB . 31108 1 545 . 1 . 1 51 51 VAL HG11 H 1 0.486 0.009 . . . . . . A 47 VAL HG11 . 31108 1 546 . 1 . 1 51 51 VAL HG12 H 1 0.486 0.009 . . . . . . A 47 VAL HG12 . 31108 1 547 . 1 . 1 51 51 VAL HG13 H 1 0.486 0.009 . . . . . . A 47 VAL HG13 . 31108 1 548 . 1 . 1 51 51 VAL HG21 H 1 0.755 0.009 . . . . . . A 47 VAL HG21 . 31108 1 549 . 1 . 1 51 51 VAL HG22 H 1 0.755 0.009 . . . . . . A 47 VAL HG22 . 31108 1 550 . 1 . 1 51 51 VAL HG23 H 1 0.755 0.009 . . . . . . A 47 VAL HG23 . 31108 1 551 . 1 . 1 51 51 VAL C C 13 173.371 0.000 . . . . . . A 47 VAL C . 31108 1 552 . 1 . 1 51 51 VAL CA C 13 63.204 0.000 . . . . . . A 47 VAL CA . 31108 1 553 . 1 . 1 51 51 VAL CB C 13 32.577 0.000 . . . . . . A 47 VAL CB . 31108 1 554 . 1 . 1 51 51 VAL CG1 C 13 23.400 0.000 . . . . . . A 47 VAL CG1 . 31108 1 555 . 1 . 1 51 51 VAL CG2 C 13 19.317 0.000 . . . . . . A 47 VAL CG2 . 31108 1 556 . 1 . 1 51 51 VAL N N 15 123.623 0.000 . . . . . . A 47 VAL N . 31108 1 557 . 1 . 1 52 52 VAL H H 1 8.263 0.004 . . . . . . A 48 VAL H . 31108 1 558 . 1 . 1 52 52 VAL HA H 1 4.146 0.003 . . . . . . A 48 VAL HA . 31108 1 559 . 1 . 1 52 52 VAL HB H 1 2.067 0.013 . . . . . . A 48 VAL HB . 31108 1 560 . 1 . 1 52 52 VAL HG11 H 1 1.319 0.000 . . . . . . A 48 VAL HG11 . 31108 1 561 . 1 . 1 52 52 VAL HG12 H 1 1.319 0.000 . . . . . . A 48 VAL HG12 . 31108 1 562 . 1 . 1 52 52 VAL HG13 H 1 1.319 0.000 . . . . . . A 48 VAL HG13 . 31108 1 563 . 1 . 1 52 52 VAL HG21 H 1 0.989 0.004 . . . . . . A 48 VAL HG21 . 31108 1 564 . 1 . 1 52 52 VAL HG22 H 1 0.989 0.004 . . . . . . A 48 VAL HG22 . 31108 1 565 . 1 . 1 52 52 VAL HG23 H 1 0.989 0.004 . . . . . . A 48 VAL HG23 . 31108 1 566 . 1 . 1 52 52 VAL C C 13 174.501 0.000 . . . . . . A 48 VAL C . 31108 1 567 . 1 . 1 52 52 VAL CA C 13 64.115 0.000 . . . . . . A 48 VAL CA . 31108 1 568 . 1 . 1 52 52 VAL CB C 13 33.836 0.000 . . . . . . A 48 VAL CB . 31108 1 569 . 1 . 1 52 52 VAL CG1 C 13 23.740 0.000 . . . . . . A 48 VAL CG1 . 31108 1 570 . 1 . 1 52 52 VAL CG2 C 13 21.797 0.000 . . . . . . A 48 VAL CG2 . 31108 1 571 . 1 . 1 52 52 VAL N N 15 123.846 0.000 . . . . . . A 48 VAL N . 31108 1 572 . 1 . 1 53 53 ALA H H 1 7.979 0.006 . . . . . . A 49 ALA H . 31108 1 573 . 1 . 1 53 53 ALA HA H 1 5.276 0.005 . . . . . . A 49 ALA HA . 31108 1 574 . 1 . 1 53 53 ALA HB1 H 1 1.333 0.006 . . . . . . A 49 ALA HB1 . 31108 1 575 . 1 . 1 53 53 ALA HB2 H 1 1.333 0.006 . . . . . . A 49 ALA HB2 . 31108 1 576 . 1 . 1 53 53 ALA HB3 H 1 1.333 0.006 . . . . . . A 49 ALA HB3 . 31108 1 577 . 1 . 1 53 53 ALA C C 13 175.392 0.000 . . . . . . A 49 ALA C . 31108 1 578 . 1 . 1 53 53 ALA CA C 13 51.575 0.000 . . . . . . A 49 ALA CA . 31108 1 579 . 1 . 1 53 53 ALA CB C 13 23.826 0.000 . . . . . . A 49 ALA CB . 31108 1 580 . 1 . 1 53 53 ALA N N 15 117.006 0.000 . . . . . . A 49 ALA N . 31108 1 581 . 1 . 1 54 54 THR H H 1 8.887 0.003 . . . . . . A 50 THR H . 31108 1 582 . 1 . 1 54 54 THR HA H 1 4.870 0.010 . . . . . . A 50 THR HA . 31108 1 583 . 1 . 1 54 54 THR HB H 1 3.994 0.003 . . . . . . A 50 THR HB . 31108 1 584 . 1 . 1 54 54 THR HG21 H 1 0.934 0.007 . . . . . . A 50 THR HG21 . 31108 1 585 . 1 . 1 54 54 THR HG22 H 1 0.934 0.007 . . . . . . A 50 THR HG22 . 31108 1 586 . 1 . 1 54 54 THR HG23 H 1 0.934 0.007 . . . . . . A 50 THR HG23 . 31108 1 587 . 1 . 1 54 54 THR C C 13 172.547 0.000 . . . . . . A 50 THR C . 31108 1 588 . 1 . 1 54 54 THR CA C 13 60.599 0.000 . . . . . . A 50 THR CA . 31108 1 589 . 1 . 1 54 54 THR CB C 13 72.552 0.000 . . . . . . A 50 THR CB . 31108 1 590 . 1 . 1 54 54 THR CG2 C 13 21.744 0.000 . . . . . . A 50 THR CG2 . 31108 1 591 . 1 . 1 54 54 THR N N 15 110.217 0.000 . . . . . . A 50 THR N . 31108 1 592 . 1 . 1 55 55 SER H H 1 8.725 0.000 . . . . . . A 51 SER H . 31108 1 593 . 1 . 1 55 55 SER HA H 1 5.141 0.005 . . . . . . A 51 SER HA . 31108 1 594 . 1 . 1 55 55 SER HB2 H 1 3.561 0.000 . . . . . . A 51 SER HB2 . 31108 1 595 . 1 . 1 55 55 SER HB3 H 1 3.518 0.005 . . . . . . A 51 SER HB3 . 31108 1 596 . 1 . 1 55 55 SER C C 13 175.432 0.000 . . . . . . A 51 SER C . 31108 1 597 . 1 . 1 55 55 SER CA C 13 56.799 0.000 . . . . . . A 51 SER CA . 31108 1 598 . 1 . 1 55 55 SER CB C 13 65.259 0.000 . . . . . . A 51 SER CB . 31108 1 599 . 1 . 1 55 55 SER N N 15 113.567 0.000 . . . . . . A 51 SER N . 31108 1 600 . 1 . 1 56 56 GLY H H 1 8.774 0.000 . . . . . . A 52 GLY H . 31108 1 601 . 1 . 1 56 56 GLY HA2 H 1 4.780 0.019 . . . . . . A 52 GLY HA2 . 31108 1 602 . 1 . 1 56 56 GLY HA3 H 1 4.105 0.006 . . . . . . A 52 GLY HA3 . 31108 1 603 . 1 . 1 56 56 GLY C C 13 175.645 0.000 . . . . . . A 52 GLY C . 31108 1 604 . 1 . 1 56 56 GLY CA C 13 44.694 0.000 . . . . . . A 52 GLY CA . 31108 1 605 . 1 . 1 56 56 GLY N N 15 117.031 0.000 . . . . . . A 52 GLY N . 31108 1 606 . 1 . 1 57 57 SER H H 1 8.625 0.000 . . . . . . A 53 SER H . 31108 1 607 . 1 . 1 57 57 SER HA H 1 5.154 0.005 . . . . . . A 53 SER HA . 31108 1 608 . 1 . 1 57 57 SER HB2 H 1 3.925 0.000 . . . . . . A 53 SER HB2 . 31108 1 609 . 1 . 1 57 57 SER HB3 H 1 3.925 0.000 . . . . . . A 53 SER HB3 . 31108 1 610 . 1 . 1 57 57 SER C C 13 176.080 0.000 . . . . . . A 53 SER C . 31108 1 611 . 1 . 1 57 57 SER CA C 13 60.895 0.000 . . . . . . A 53 SER CA . 31108 1 612 . 1 . 1 57 57 SER CB C 13 62.984 0.000 . . . . . . A 53 SER CB . 31108 1 613 . 1 . 1 57 57 SER N N 15 118.439 0.000 . . . . . . A 53 SER N . 31108 1 614 . 1 . 1 58 58 GLY H H 1 8.924 0.006 . . . . . . A 54 GLY H . 31108 1 615 . 1 . 1 58 58 GLY HA2 H 1 4.267 0.000 . . . . . . A 54 GLY HA2 . 31108 1 616 . 1 . 1 58 58 GLY HA3 H 1 3.839 0.002 . . . . . . A 54 GLY HA3 . 31108 1 617 . 1 . 1 58 58 GLY C C 13 175.153 0.000 . . . . . . A 54 GLY C . 31108 1 618 . 1 . 1 58 58 GLY CA C 13 45.319 0.000 . . . . . . A 54 GLY CA . 31108 1 619 . 1 . 1 58 58 GLY N N 15 110.431 0.000 . . . . . . A 54 GLY N . 31108 1 620 . 1 . 1 59 59 GLY H H 1 7.920 0.002 . . . . . . A 55 GLY H . 31108 1 621 . 1 . 1 59 59 GLY HA2 H 1 4.341 0.002 . . . . . . A 55 GLY HA2 . 31108 1 622 . 1 . 1 59 59 GLY HA3 H 1 3.722 0.000 . . . . . . A 55 GLY HA3 . 31108 1 623 . 1 . 1 59 59 GLY C C 13 174.129 0.000 . . . . . . A 55 GLY C . 31108 1 624 . 1 . 1 59 59 GLY CA C 13 45.436 0.000 . . . . . . A 55 GLY CA . 31108 1 625 . 1 . 1 59 59 GLY N N 15 107.375 0.000 . . . . . . A 55 GLY N . 31108 1 626 . 1 . 1 60 60 ASP H H 1 8.767 0.002 . . . . . . A 56 ASP H . 31108 1 627 . 1 . 1 60 60 ASP HA H 1 4.625 0.008 . . . . . . A 56 ASP HA . 31108 1 628 . 1 . 1 60 60 ASP HB2 H 1 2.626 0.011 . . . . . . A 56 ASP HB2 . 31108 1 629 . 1 . 1 60 60 ASP HB3 H 1 2.560 0.000 . . . . . . A 56 ASP HB3 . 31108 1 630 . 1 . 1 60 60 ASP C C 13 176.469 0.000 . . . . . . A 56 ASP C . 31108 1 631 . 1 . 1 60 60 ASP CA C 13 54.252 0.000 . . . . . . A 56 ASP CA . 31108 1 632 . 1 . 1 60 60 ASP CB C 13 40.202 0.000 . . . . . . A 56 ASP CB . 31108 1 633 . 1 . 1 60 60 ASP N N 15 119.192 0.000 . . . . . . A 56 ASP N . 31108 1 634 . 1 . 1 61 61 THR H H 1 8.588 0.008 . . . . . . A 57 THR H . 31108 1 635 . 1 . 1 61 61 THR HA H 1 5.182 0.001 . . . . . . A 57 THR HA . 31108 1 636 . 1 . 1 61 61 THR HB H 1 3.904 0.006 . . . . . . A 57 THR HB . 31108 1 637 . 1 . 1 61 61 THR HG21 H 1 1.194 0.004 . . . . . . A 57 THR HG21 . 31108 1 638 . 1 . 1 61 61 THR HG22 H 1 1.194 0.004 . . . . . . A 57 THR HG22 . 31108 1 639 . 1 . 1 61 61 THR HG23 H 1 1.194 0.004 . . . . . . A 57 THR HG23 . 31108 1 640 . 1 . 1 61 61 THR C C 13 173.642 0.000 . . . . . . A 57 THR C . 31108 1 641 . 1 . 1 61 61 THR CA C 13 60.379 0.000 . . . . . . A 57 THR CA . 31108 1 642 . 1 . 1 61 61 THR CB C 13 72.597 0.000 . . . . . . A 57 THR CB . 31108 1 643 . 1 . 1 61 61 THR CG2 C 13 22.517 0.000 . . . . . . A 57 THR CG2 . 31108 1 644 . 1 . 1 61 61 THR N N 15 117.190 0.000 . . . . . . A 57 THR N . 31108 1 645 . 1 . 1 62 62 ASN H H 1 8.045 0.007 . . . . . . A 58 ASN H . 31108 1 646 . 1 . 1 62 62 ASN HA H 1 4.971 0.002 . . . . . . A 58 ASN HA . 31108 1 647 . 1 . 1 62 62 ASN HB2 H 1 2.520 0.013 . . . . . . A 58 ASN HB2 . 31108 1 648 . 1 . 1 62 62 ASN HB3 H 1 2.520 0.013 . . . . . . A 58 ASN HB3 . 31108 1 649 . 1 . 1 62 62 ASN HD21 H 1 6.905 0.004 . . . . . . A 58 ASN HD21 . 31108 1 650 . 1 . 1 62 62 ASN HD22 H 1 7.302 0.006 . . . . . . A 58 ASN HD22 . 31108 1 651 . 1 . 1 62 62 ASN C C 13 172.972 0.000 . . . . . . A 58 ASN C . 31108 1 652 . 1 . 1 62 62 ASN CA C 13 52.915 0.000 . . . . . . A 58 ASN CA . 31108 1 653 . 1 . 1 62 62 ASN CB C 13 42.887 0.000 . . . . . . A 58 ASN CB . 31108 1 654 . 1 . 1 62 62 ASN N N 15 120.122 0.000 . . . . . . A 58 ASN N . 31108 1 655 . 1 . 1 62 62 ASN ND2 N 15 113.269 0.000 . . . . . . A 58 ASN ND2 . 31108 1 656 . 1 . 1 63 63 TYR H H 1 8.620 0.000 . . . . . . A 59 TYR H . 31108 1 657 . 1 . 1 63 63 TYR HA H 1 5.026 0.011 . . . . . . A 59 TYR HA . 31108 1 658 . 1 . 1 63 63 TYR HB2 H 1 3.000 0.003 . . . . . . A 59 TYR HB2 . 31108 1 659 . 1 . 1 63 63 TYR HB3 H 1 2.552 0.000 . . . . . . A 59 TYR HB3 . 31108 1 660 . 1 . 1 63 63 TYR HD1 H 1 7.114 0.005 . . . . . . A 59 TYR HD1 . 31108 1 661 . 1 . 1 63 63 TYR HD2 H 1 7.114 0.005 . . . . . . A 59 TYR HD2 . 31108 1 662 . 1 . 1 63 63 TYR HE1 H 1 6.727 0.003 . . . . . . A 59 TYR HE1 . 31108 1 663 . 1 . 1 63 63 TYR HE2 H 1 6.727 0.003 . . . . . . A 59 TYR HE2 . 31108 1 664 . 1 . 1 63 63 TYR C C 13 176.044 0.000 . . . . . . A 59 TYR C . 31108 1 665 . 1 . 1 63 63 TYR CA C 13 57.387 0.000 . . . . . . A 59 TYR CA . 31108 1 666 . 1 . 1 63 63 TYR CB C 13 42.862 0.000 . . . . . . A 59 TYR CB . 31108 1 667 . 1 . 1 63 63 TYR CD1 C 13 133.020 0.000 . . . . . . A 59 TYR CD1 . 31108 1 668 . 1 . 1 63 63 TYR CE1 C 13 118.039 0.000 . . . . . . A 59 TYR CE1 . 31108 1 669 . 1 . 1 63 63 TYR N N 15 119.002 0.000 . . . . . . A 59 TYR N . 31108 1 670 . 1 . 1 64 64 ALA H H 1 8.310 0.003 . . . . . . A 60 ALA H . 31108 1 671 . 1 . 1 64 64 ALA HA H 1 4.352 0.007 . . . . . . A 60 ALA HA . 31108 1 672 . 1 . 1 64 64 ALA HB1 H 1 1.605 0.004 . . . . . . A 60 ALA HB1 . 31108 1 673 . 1 . 1 64 64 ALA HB2 H 1 1.605 0.004 . . . . . . A 60 ALA HB2 . 31108 1 674 . 1 . 1 64 64 ALA HB3 H 1 1.605 0.004 . . . . . . A 60 ALA HB3 . 31108 1 675 . 1 . 1 64 64 ALA C C 13 179.328 0.000 . . . . . . A 60 ALA C . 31108 1 676 . 1 . 1 64 64 ALA CA C 13 52.444 0.000 . . . . . . A 60 ALA CA . 31108 1 677 . 1 . 1 64 64 ALA CB C 13 19.540 0.000 . . . . . . A 60 ALA CB . 31108 1 678 . 1 . 1 64 64 ALA N N 15 124.492 0.000 . . . . . . A 60 ALA N . 31108 1 679 . 1 . 1 65 65 ASP H H 1 9.001 0.000 . . . . . . A 61 ASP H . 31108 1 680 . 1 . 1 65 65 ASP HA H 1 4.270 0.000 . . . . . . A 61 ASP HA . 31108 1 681 . 1 . 1 65 65 ASP HB2 H 1 2.703 0.005 . . . . . . A 61 ASP HB2 . 31108 1 682 . 1 . 1 65 65 ASP HB3 H 1 2.703 0.005 . . . . . . A 61 ASP HB3 . 31108 1 683 . 1 . 1 65 65 ASP C C 13 178.504 0.000 . . . . . . A 61 ASP C . 31108 1 684 . 1 . 1 65 65 ASP CA C 13 58.271 0.000 . . . . . . A 61 ASP CA . 31108 1 685 . 1 . 1 65 65 ASP CB C 13 40.685 0.000 . . . . . . A 61 ASP CB . 31108 1 686 . 1 . 1 65 65 ASP N N 15 123.438 0.000 . . . . . . A 61 ASP N . 31108 1 687 . 1 . 1 66 66 SER H H 1 8.221 0.012 . . . . . . A 62 SER H . 31108 1 688 . 1 . 1 66 66 SER HA H 1 4.201 0.010 . . . . . . A 62 SER HA . 31108 1 689 . 1 . 1 66 66 SER HB2 H 1 3.868 0.010 . . . . . . A 62 SER HB2 . 31108 1 690 . 1 . 1 66 66 SER HB3 H 1 3.868 0.010 . . . . . . A 62 SER HB3 . 31108 1 691 . 1 . 1 66 66 SER C C 13 175.804 0.000 . . . . . . A 62 SER C . 31108 1 692 . 1 . 1 66 66 SER CA C 13 60.037 0.000 . . . . . . A 62 SER CA . 31108 1 693 . 1 . 1 66 66 SER CB C 13 63.380 0.000 . . . . . . A 62 SER CB . 31108 1 694 . 1 . 1 66 66 SER N N 15 110.259 0.000 . . . . . . A 62 SER N . 31108 1 695 . 1 . 1 67 67 VAL H H 1 7.367 0.013 . . . . . . A 63 VAL H . 31108 1 696 . 1 . 1 67 67 VAL HA H 1 4.152 0.008 . . . . . . A 63 VAL HA . 31108 1 697 . 1 . 1 67 67 VAL HB H 1 1.193 0.005 . . . . . . A 63 VAL HB . 31108 1 698 . 1 . 1 67 67 VAL HG11 H 1 0.324 0.008 . . . . . . A 63 VAL HG11 . 31108 1 699 . 1 . 1 67 67 VAL HG12 H 1 0.324 0.008 . . . . . . A 63 VAL HG12 . 31108 1 700 . 1 . 1 67 67 VAL HG13 H 1 0.324 0.008 . . . . . . A 63 VAL HG13 . 31108 1 701 . 1 . 1 67 67 VAL HG21 H 1 1.045 0.008 . . . . . . A 63 VAL HG21 . 31108 1 702 . 1 . 1 67 67 VAL HG22 H 1 1.045 0.008 . . . . . . A 63 VAL HG22 . 31108 1 703 . 1 . 1 67 67 VAL HG23 H 1 1.045 0.008 . . . . . . A 63 VAL HG23 . 31108 1 704 . 1 . 1 67 67 VAL C C 13 175.432 0.000 . . . . . . A 63 VAL C . 31108 1 705 . 1 . 1 67 67 VAL CA C 13 60.447 0.000 . . . . . . A 63 VAL CA . 31108 1 706 . 1 . 1 67 67 VAL CB C 13 31.681 0.000 . . . . . . A 63 VAL CB . 31108 1 707 . 1 . 1 67 67 VAL CG1 C 13 20.641 0.000 . . . . . . A 63 VAL CG1 . 31108 1 708 . 1 . 1 67 67 VAL CG2 C 13 19.616 0.000 . . . . . . A 63 VAL CG2 . 31108 1 709 . 1 . 1 67 67 VAL N N 15 111.922 0.114 . . . . . . A 63 VAL N . 31108 1 710 . 1 . 1 68 68 LYS H H 1 7.245 0.004 . . . . . . A 64 LYS H . 31108 1 711 . 1 . 1 68 68 LYS HA H 1 3.708 0.008 . . . . . . A 64 LYS HA . 31108 1 712 . 1 . 1 68 68 LYS HB2 H 1 1.786 0.010 . . . . . . A 64 LYS HB2 . 31108 1 713 . 1 . 1 68 68 LYS HB3 H 1 1.786 0.010 . . . . . . A 64 LYS HB3 . 31108 1 714 . 1 . 1 68 68 LYS HG2 H 1 1.458 0.005 . . . . . . A 64 LYS HG2 . 31108 1 715 . 1 . 1 68 68 LYS HG3 H 1 1.374 0.000 . . . . . . A 64 LYS HG3 . 31108 1 716 . 1 . 1 68 68 LYS HD2 H 1 1.776 0.000 . . . . . . A 64 LYS HD2 . 31108 1 717 . 1 . 1 68 68 LYS HD3 H 1 1.776 0.000 . . . . . . A 64 LYS HD3 . 31108 1 718 . 1 . 1 68 68 LYS HE2 H 1 3.038 0.000 . . . . . . A 64 LYS HE2 . 31108 1 719 . 1 . 1 68 68 LYS HE3 H 1 3.079 0.000 . . . . . . A 64 LYS HE3 . 31108 1 720 . 1 . 1 68 68 LYS C C 13 177.693 0.000 . . . . . . A 64 LYS C . 31108 1 721 . 1 . 1 68 68 LYS CA C 13 58.620 0.000 . . . . . . A 64 LYS CA . 31108 1 722 . 1 . 1 68 68 LYS CB C 13 32.480 0.000 . . . . . . A 64 LYS CB . 31108 1 723 . 1 . 1 68 68 LYS CG C 13 25.358 0.000 . . . . . . A 64 LYS CG . 31108 1 724 . 1 . 1 68 68 LYS CD C 13 29.890 0.000 . . . . . . A 64 LYS CD . 31108 1 725 . 1 . 1 68 68 LYS CE C 13 42.514 0.000 . . . . . . A 64 LYS CE . 31108 1 726 . 1 . 1 68 68 LYS N N 15 125.374 0.000 . . . . . . A 64 LYS N . 31108 1 727 . 1 . 1 69 69 GLY H H 1 9.183 0.010 . . . . . . A 65 GLY H . 31108 1 728 . 1 . 1 69 69 GLY HA2 H 1 4.299 0.010 . . . . . . A 65 GLY HA2 . 31108 1 729 . 1 . 1 69 69 GLY HA3 H 1 3.573 0.000 . . . . . . A 65 GLY HA3 . 31108 1 730 . 1 . 1 69 69 GLY C C 13 174.089 0.000 . . . . . . A 65 GLY C . 31108 1 731 . 1 . 1 69 69 GLY CA C 13 45.637 0.000 . . . . . . A 65 GLY CA . 31108 1 732 . 1 . 1 69 69 GLY N N 15 115.726 0.000 . . . . . . A 65 GLY N . 31108 1 733 . 1 . 1 70 70 ARG H H 1 7.751 0.003 . . . . . . A 66 ARG H . 31108 1 734 . 1 . 1 70 70 ARG HA H 1 4.643 0.000 . . . . . . A 66 ARG HA . 31108 1 735 . 1 . 1 70 70 ARG HB2 H 1 1.647 0.010 . . . . . . A 66 ARG HB2 . 31108 1 736 . 1 . 1 70 70 ARG HB3 H 1 1.647 0.010 . . . . . . A 66 ARG HB3 . 31108 1 737 . 1 . 1 70 70 ARG HG2 H 1 1.497 0.004 . . . . . . A 66 ARG HG2 . 31108 1 738 . 1 . 1 70 70 ARG HG3 H 1 1.497 0.004 . . . . . . A 66 ARG HG3 . 31108 1 739 . 1 . 1 70 70 ARG HD2 H 1 3.450 0.000 . . . . . . A 66 ARG HD2 . 31108 1 740 . 1 . 1 70 70 ARG HD3 H 1 3.345 0.007 . . . . . . A 66 ARG HD3 . 31108 1 741 . 1 . 1 70 70 ARG HE H 1 6.776 0.000 . . . . . . A 66 ARG HE . 31108 1 742 . 1 . 1 70 70 ARG C C 13 175.818 0.000 . . . . . . A 66 ARG C . 31108 1 743 . 1 . 1 70 70 ARG CA C 13 57.657 0.000 . . . . . . A 66 ARG CA . 31108 1 744 . 1 . 1 70 70 ARG CB C 13 31.253 0.000 . . . . . . A 66 ARG CB . 31108 1 745 . 1 . 1 70 70 ARG CG C 13 28.806 0.000 . . . . . . A 66 ARG CG . 31108 1 746 . 1 . 1 70 70 ARG CD C 13 43.482 0.000 . . . . . . A 66 ARG CD . 31108 1 747 . 1 . 1 70 70 ARG N N 15 117.429 0.136 . . . . . . A 66 ARG N . 31108 1 748 . 1 . 1 70 70 ARG NE N 15 81.660 0.000 . . . . . . A 66 ARG NE . 31108 1 749 . 1 . 1 71 71 PHE H H 1 7.687 0.002 . . . . . . A 67 PHE H . 31108 1 750 . 1 . 1 71 71 PHE HA H 1 6.118 0.011 . . . . . . A 67 PHE HA . 31108 1 751 . 1 . 1 71 71 PHE HB2 H 1 2.983 0.008 . . . . . . A 67 PHE HB2 . 31108 1 752 . 1 . 1 71 71 PHE HB3 H 1 2.983 0.008 . . . . . . A 67 PHE HB3 . 31108 1 753 . 1 . 1 71 71 PHE HD1 H 1 7.071 0.004 . . . . . . A 67 PHE HD1 . 31108 1 754 . 1 . 1 71 71 PHE HD2 H 1 7.071 0.004 . . . . . . A 67 PHE HD2 . 31108 1 755 . 1 . 1 71 71 PHE HE1 H 1 7.183 0.119 . . . . . . A 67 PHE HE1 . 31108 1 756 . 1 . 1 71 71 PHE HE2 H 1 7.183 0.119 . . . . . . A 67 PHE HE2 . 31108 1 757 . 1 . 1 71 71 PHE HZ H 1 6.781 0.004 . . . . . . A 67 PHE HZ . 31108 1 758 . 1 . 1 71 71 PHE C C 13 174.980 0.000 . . . . . . A 67 PHE C . 31108 1 759 . 1 . 1 71 71 PHE CA C 13 52.493 0.000 . . . . . . A 67 PHE CA . 31108 1 760 . 1 . 1 71 71 PHE CB C 13 39.620 0.000 . . . . . . A 67 PHE CB . 31108 1 761 . 1 . 1 71 71 PHE CD1 C 13 129.087 0.000 . . . . . . A 67 PHE CD1 . 31108 1 762 . 1 . 1 71 71 PHE CE1 C 13 131.339 0.000 . . . . . . A 67 PHE CE1 . 31108 1 763 . 1 . 1 71 71 PHE CZ C 13 130.656 0.000 . . . . . . A 67 PHE CZ . 31108 1 764 . 1 . 1 71 71 PHE N N 15 119.308 0.000 . . . . . . A 67 PHE N . 31108 1 765 . 1 . 1 72 72 THR H H 1 8.844 0.002 . . . . . . A 68 THR H . 31108 1 766 . 1 . 1 72 72 THR HA H 1 5.128 0.005 . . . . . . A 68 THR HA . 31108 1 767 . 1 . 1 72 72 THR HB H 1 3.908 0.000 . . . . . . A 68 THR HB . 31108 1 768 . 1 . 1 72 72 THR HG21 H 1 1.200 0.007 . . . . . . A 68 THR HG21 . 31108 1 769 . 1 . 1 72 72 THR HG22 H 1 1.200 0.007 . . . . . . A 68 THR HG22 . 31108 1 770 . 1 . 1 72 72 THR HG23 H 1 1.200 0.007 . . . . . . A 68 THR HG23 . 31108 1 771 . 1 . 1 72 72 THR C C 13 173.887 0.000 . . . . . . A 68 THR C . 31108 1 772 . 1 . 1 72 72 THR CA C 13 61.325 0.000 . . . . . . A 68 THR CA . 31108 1 773 . 1 . 1 72 72 THR CB C 13 72.694 0.000 . . . . . . A 68 THR CB . 31108 1 774 . 1 . 1 72 72 THR CG2 C 13 22.121 0.000 . . . . . . A 68 THR CG2 . 31108 1 775 . 1 . 1 72 72 THR N N 15 112.588 0.000 . . . . . . A 68 THR N . 31108 1 776 . 1 . 1 73 73 ILE H H 1 9.240 0.003 . . . . . . A 69 ILE H . 31108 1 777 . 1 . 1 73 73 ILE HA H 1 5.647 0.005 . . . . . . A 69 ILE HA . 31108 1 778 . 1 . 1 73 73 ILE HB H 1 1.548 0.012 . . . . . . A 69 ILE HB . 31108 1 779 . 1 . 1 73 73 ILE HG12 H 1 2.012 0.000 . . . . . . A 69 ILE HG12 . 31108 1 780 . 1 . 1 73 73 ILE HG13 H 1 1.071 0.002 . . . . . . A 69 ILE HG13 . 31108 1 781 . 1 . 1 73 73 ILE HD11 H 1 0.892 0.016 . . . . . . A 69 ILE HD11 . 31108 1 782 . 1 . 1 73 73 ILE HD12 H 1 0.892 0.016 . . . . . . A 69 ILE HD12 . 31108 1 783 . 1 . 1 73 73 ILE HD13 H 1 0.892 0.016 . . . . . . A 69 ILE HD13 . 31108 1 784 . 1 . 1 73 73 ILE C C 13 172.440 0.000 . . . . . . A 69 ILE C . 31108 1 785 . 1 . 1 73 73 ILE CA C 13 58.486 0.000 . . . . . . A 69 ILE CA . 31108 1 786 . 1 . 1 73 73 ILE CB C 13 41.813 0.000 . . . . . . A 69 ILE CB . 31108 1 787 . 1 . 1 73 73 ILE CG1 C 13 30.020 0.000 . . . . . . A 69 ILE CG1 . 31108 1 788 . 1 . 1 73 73 ILE CD1 C 13 15.345 0.000 . . . . . . A 69 ILE CD1 . 31108 1 789 . 1 . 1 73 73 ILE N N 15 129.606 0.000 . . . . . . A 69 ILE N . 31108 1 790 . 1 . 1 74 74 SER H H 1 8.699 0.003 . . . . . . A 70 SER H . 31108 1 791 . 1 . 1 74 74 SER HA H 1 4.761 0.010 . . . . . . A 70 SER HA . 31108 1 792 . 1 . 1 74 74 SER HB2 H 1 3.799 0.000 . . . . . . A 70 SER HB2 . 31108 1 793 . 1 . 1 74 74 SER HB3 H 1 3.799 0.000 . . . . . . A 70 SER HB3 . 31108 1 794 . 1 . 1 74 74 SER C C 13 172.537 0.000 . . . . . . A 70 SER C . 31108 1 795 . 1 . 1 74 74 SER CA C 13 57.347 0.000 . . . . . . A 70 SER CA . 31108 1 796 . 1 . 1 74 74 SER CB C 13 65.662 0.000 . . . . . . A 70 SER CB . 31108 1 797 . 1 . 1 74 74 SER N N 15 119.564 0.000 . . . . . . A 70 SER N . 31108 1 798 . 1 . 1 75 75 ARG H H 1 8.825 0.012 . . . . . . A 71 ARG H . 31108 1 799 . 1 . 1 75 75 ARG HA H 1 5.134 0.013 . . . . . . A 71 ARG HA . 31108 1 800 . 1 . 1 75 75 ARG HB2 H 1 1.962 0.002 . . . . . . A 71 ARG HB2 . 31108 1 801 . 1 . 1 75 75 ARG HB3 H 1 1.657 0.008 . . . . . . A 71 ARG HB3 . 31108 1 802 . 1 . 1 75 75 ARG HG2 H 1 1.723 0.013 . . . . . . A 71 ARG HG2 . 31108 1 803 . 1 . 1 75 75 ARG HG3 H 1 1.604 0.000 . . . . . . A 71 ARG HG3 . 31108 1 804 . 1 . 1 75 75 ARG HD2 H 1 3.079 0.006 . . . . . . A 71 ARG HD2 . 31108 1 805 . 1 . 1 75 75 ARG HD3 H 1 3.079 0.006 . . . . . . A 71 ARG HD3 . 31108 1 806 . 1 . 1 75 75 ARG HE H 1 7.362 0.000 . . . . . . A 71 ARG HE . 31108 1 807 . 1 . 1 75 75 ARG C C 13 175.176 0.000 . . . . . . A 71 ARG C . 31108 1 808 . 1 . 1 75 75 ARG CA C 13 55.152 0.000 . . . . . . A 71 ARG CA . 31108 1 809 . 1 . 1 75 75 ARG CB C 13 33.820 0.000 . . . . . . A 71 ARG CB . 31108 1 810 . 1 . 1 75 75 ARG CG C 13 26.977 0.000 . . . . . . A 71 ARG CG . 31108 1 811 . 1 . 1 75 75 ARG CD C 13 44.457 0.000 . . . . . . A 71 ARG CD . 31108 1 812 . 1 . 1 75 75 ARG N N 15 123.492 0.000 . . . . . . A 71 ARG N . 31108 1 813 . 1 . 1 75 75 ARG NE N 15 85.315 0.000 . . . . . . A 71 ARG NE . 31108 1 814 . 1 . 1 76 76 ASP H H 1 8.319 0.008 . . . . . . A 72 ASP H . 31108 1 815 . 1 . 1 76 76 ASP HA H 1 4.891 0.002 . . . . . . A 72 ASP HA . 31108 1 816 . 1 . 1 76 76 ASP HB2 H 1 3.233 0.012 . . . . . . A 72 ASP HB2 . 31108 1 817 . 1 . 1 76 76 ASP HB3 H 1 2.316 0.013 . . . . . . A 72 ASP HB3 . 31108 1 818 . 1 . 1 76 76 ASP C C 13 177.347 0.000 . . . . . . A 72 ASP C . 31108 1 819 . 1 . 1 76 76 ASP CA C 13 53.216 0.000 . . . . . . A 72 ASP CA . 31108 1 820 . 1 . 1 76 76 ASP CB C 13 42.074 0.000 . . . . . . A 72 ASP CB . 31108 1 821 . 1 . 1 76 76 ASP N N 15 123.806 0.000 . . . . . . A 72 ASP N . 31108 1 822 . 1 . 1 77 77 ASN H H 1 9.102 0.006 . . . . . . A 73 ASN H . 31108 1 823 . 1 . 1 77 77 ASN HA H 1 4.623 0.000 . . . . . . A 73 ASN HA . 31108 1 824 . 1 . 1 77 77 ASN HB2 H 1 2.901 0.004 . . . . . . A 73 ASN HB2 . 31108 1 825 . 1 . 1 77 77 ASN HB3 H 1 2.792 0.010 . . . . . . A 73 ASN HB3 . 31108 1 826 . 1 . 1 77 77 ASN HD21 H 1 6.988 0.003 . . . . . . A 73 ASN HD21 . 31108 1 827 . 1 . 1 77 77 ASN HD22 H 1 7.659 0.008 . . . . . . A 73 ASN HD22 . 31108 1 828 . 1 . 1 77 77 ASN C C 13 176.137 0.000 . . . . . . A 73 ASN C . 31108 1 829 . 1 . 1 77 77 ASN CA C 13 55.463 0.000 . . . . . . A 73 ASN CA . 31108 1 830 . 1 . 1 77 77 ASN CB C 13 38.815 0.000 . . . . . . A 73 ASN CB . 31108 1 831 . 1 . 1 77 77 ASN N N 15 123.636 0.000 . . . . . . A 73 ASN N . 31108 1 832 . 1 . 1 77 77 ASN ND2 N 15 112.755 0.000 . . . . . . A 73 ASN ND2 . 31108 1 833 . 1 . 1 78 78 ASP H H 1 8.483 0.002 . . . . . . A 74 ASP H . 31108 1 834 . 1 . 1 78 78 ASP HA H 1 4.626 0.016 . . . . . . A 74 ASP HA . 31108 1 835 . 1 . 1 78 78 ASP HB2 H 1 2.807 0.000 . . . . . . A 74 ASP HB2 . 31108 1 836 . 1 . 1 78 78 ASP HB3 H 1 2.704 0.000 . . . . . . A 74 ASP HB3 . 31108 1 837 . 1 . 1 78 78 ASP C C 13 177.413 0.000 . . . . . . A 74 ASP C . 31108 1 838 . 1 . 1 78 78 ASP CA C 13 56.454 0.000 . . . . . . A 74 ASP CA . 31108 1 839 . 1 . 1 78 78 ASP CB C 13 41.693 0.000 . . . . . . A 74 ASP CB . 31108 1 840 . 1 . 1 78 78 ASP N N 15 118.757 0.000 . . . . . . A 74 ASP N . 31108 1 841 . 1 . 1 79 79 LYS H H 1 7.755 0.008 . . . . . . A 75 LYS H . 31108 1 842 . 1 . 1 79 79 LYS HA H 1 4.319 0.000 . . . . . . A 75 LYS HA . 31108 1 843 . 1 . 1 79 79 LYS HB2 H 1 1.949 0.015 . . . . . . A 75 LYS HB2 . 31108 1 844 . 1 . 1 79 79 LYS HB3 H 1 1.585 0.005 . . . . . . A 75 LYS HB3 . 31108 1 845 . 1 . 1 79 79 LYS HG2 H 1 1.463 0.007 . . . . . . A 75 LYS HG2 . 31108 1 846 . 1 . 1 79 79 LYS HG3 H 1 1.384 0.000 . . . . . . A 75 LYS HG3 . 31108 1 847 . 1 . 1 79 79 LYS HD2 H 1 1.621 0.000 . . . . . . A 75 LYS HD2 . 31108 1 848 . 1 . 1 79 79 LYS HD3 H 1 1.621 0.000 . . . . . . A 75 LYS HD3 . 31108 1 849 . 1 . 1 79 79 LYS HE2 H 1 2.973 0.000 . . . . . . A 75 LYS HE2 . 31108 1 850 . 1 . 1 79 79 LYS HE3 H 1 2.973 0.000 . . . . . . A 75 LYS HE3 . 31108 1 851 . 1 . 1 79 79 LYS C C 13 176.283 0.000 . . . . . . A 75 LYS C . 31108 1 852 . 1 . 1 79 79 LYS CA C 13 56.043 0.000 . . . . . . A 75 LYS CA . 31108 1 853 . 1 . 1 79 79 LYS CB C 13 33.950 0.000 . . . . . . A 75 LYS CB . 31108 1 854 . 1 . 1 79 79 LYS CG C 13 25.606 0.000 . . . . . . A 75 LYS CG . 31108 1 855 . 1 . 1 79 79 LYS CD C 13 29.243 0.000 . . . . . . A 75 LYS CD . 31108 1 856 . 1 . 1 79 79 LYS CE C 13 41.867 0.000 . . . . . . A 75 LYS CE . 31108 1 857 . 1 . 1 79 79 LYS N N 15 116.957 0.000 . . . . . . A 75 LYS N . 31108 1 858 . 1 . 1 80 80 ASN H H 1 8.059 0.010 . . . . . . A 76 ASN H . 31108 1 859 . 1 . 1 80 80 ASN HA H 1 4.640 0.000 . . . . . . A 76 ASN HA . 31108 1 860 . 1 . 1 80 80 ASN HB2 H 1 3.100 0.002 . . . . . . A 76 ASN HB2 . 31108 1 861 . 1 . 1 80 80 ASN HB3 H 1 2.959 0.002 . . . . . . A 76 ASN HB3 . 31108 1 862 . 1 . 1 80 80 ASN HD21 H 1 6.698 0.008 . . . . . . A 76 ASN HD21 . 31108 1 863 . 1 . 1 80 80 ASN HD22 H 1 7.450 0.005 . . . . . . A 76 ASN HD22 . 31108 1 864 . 1 . 1 80 80 ASN N N 15 116.433 0.000 . . . . . . A 76 ASN N . 31108 1 865 . 1 . 1 80 80 ASN ND2 N 15 113.140 0.000 . . . . . . A 76 ASN ND2 . 31108 1 866 . 1 . 1 81 81 THR H H 1 7.691 0.009 . . . . . . A 77 THR H . 31108 1 867 . 1 . 1 81 81 THR HA H 1 5.669 0.012 . . . . . . A 77 THR HA . 31108 1 868 . 1 . 1 81 81 THR HB H 1 4.191 0.017 . . . . . . A 77 THR HB . 31108 1 869 . 1 . 1 81 81 THR HG21 H 1 1.100 0.010 . . . . . . A 77 THR HG21 . 31108 1 870 . 1 . 1 81 81 THR HG22 H 1 1.100 0.010 . . . . . . A 77 THR HG22 . 31108 1 871 . 1 . 1 81 81 THR HG23 H 1 1.100 0.010 . . . . . . A 77 THR HG23 . 31108 1 872 . 1 . 1 81 81 THR C C 13 175.113 0.000 . . . . . . A 77 THR C . 31108 1 873 . 1 . 1 81 81 THR CA C 13 59.422 0.000 . . . . . . A 77 THR CA . 31108 1 874 . 1 . 1 81 81 THR CB C 13 72.629 0.000 . . . . . . A 77 THR CB . 31108 1 875 . 1 . 1 81 81 THR CG2 C 13 21.474 0.000 . . . . . . A 77 THR CG2 . 31108 1 876 . 1 . 1 81 81 THR N N 15 106.653 0.000 . . . . . . A 77 THR N . 31108 1 877 . 1 . 1 82 82 VAL H H 1 9.088 0.004 . . . . . . A 78 VAL H . 31108 1 878 . 1 . 1 82 82 VAL HA H 1 5.268 0.006 . . . . . . A 78 VAL HA . 31108 1 879 . 1 . 1 82 82 VAL HB H 1 2.106 0.005 . . . . . . A 78 VAL HB . 31108 1 880 . 1 . 1 82 82 VAL HG11 H 1 0.985 0.008 . . . . . . A 78 VAL HG11 . 31108 1 881 . 1 . 1 82 82 VAL HG12 H 1 0.985 0.008 . . . . . . A 78 VAL HG12 . 31108 1 882 . 1 . 1 82 82 VAL HG13 H 1 0.985 0.008 . . . . . . A 78 VAL HG13 . 31108 1 883 . 1 . 1 82 82 VAL HG21 H 1 0.991 0.000 . . . . . . A 78 VAL HG21 . 31108 1 884 . 1 . 1 82 82 VAL HG22 H 1 0.991 0.000 . . . . . . A 78 VAL HG22 . 31108 1 885 . 1 . 1 82 82 VAL HG23 H 1 0.991 0.000 . . . . . . A 78 VAL HG23 . 31108 1 886 . 1 . 1 82 82 VAL C C 13 173.457 0.000 . . . . . . A 78 VAL C . 31108 1 887 . 1 . 1 82 82 VAL CA C 13 59.960 0.000 . . . . . . A 78 VAL CA . 31108 1 888 . 1 . 1 82 82 VAL CB C 13 34.788 0.000 . . . . . . A 78 VAL CB . 31108 1 889 . 1 . 1 82 82 VAL CG1 C 13 22.516 0.000 . . . . . . A 78 VAL CG1 . 31108 1 890 . 1 . 1 82 82 VAL CG2 C 13 21.965 0.000 . . . . . . A 78 VAL CG2 . 31108 1 891 . 1 . 1 82 82 VAL N N 15 118.816 0.000 . . . . . . A 78 VAL N . 31108 1 892 . 1 . 1 83 83 ASP H H 1 9.235 0.009 . . . . . . A 79 ASP H . 31108 1 893 . 1 . 1 83 83 ASP HA H 1 5.841 0.008 . . . . . . A 79 ASP HA . 31108 1 894 . 1 . 1 83 83 ASP HB2 H 1 2.601 0.000 . . . . . . A 79 ASP HB2 . 31108 1 895 . 1 . 1 83 83 ASP HB3 H 1 2.444 0.000 . . . . . . A 79 ASP HB3 . 31108 1 896 . 1 . 1 83 83 ASP C C 13 174.820 0.000 . . . . . . A 79 ASP C . 31108 1 897 . 1 . 1 83 83 ASP CA C 13 53.061 0.000 . . . . . . A 79 ASP CA . 31108 1 898 . 1 . 1 83 83 ASP CB C 13 43.916 0.000 . . . . . . A 79 ASP CB . 31108 1 899 . 1 . 1 83 83 ASP N N 15 129.606 0.000 . . . . . . A 79 ASP N . 31108 1 900 . 1 . 1 84 84 LEU H H 1 9.054 0.001 . . . . . . A 80 LEU H . 31108 1 901 . 1 . 1 84 84 LEU HA H 1 4.838 0.010 . . . . . . A 80 LEU HA . 31108 1 902 . 1 . 1 84 84 LEU HB2 H 1 0.982 0.000 . . . . . . A 80 LEU HB2 . 31108 1 903 . 1 . 1 84 84 LEU HB3 H 1 0.021 0.008 . . . . . . A 80 LEU HB3 . 31108 1 904 . 1 . 1 84 84 LEU HG H 1 0.675 0.000 . . . . . . A 80 LEU HG . 31108 1 905 . 1 . 1 84 84 LEU HD11 H 1 0.396 0.016 . . . . . . A 80 LEU HD11 . 31108 1 906 . 1 . 1 84 84 LEU HD12 H 1 0.396 0.016 . . . . . . A 80 LEU HD12 . 31108 1 907 . 1 . 1 84 84 LEU HD13 H 1 0.396 0.016 . . . . . . A 80 LEU HD13 . 31108 1 908 . 1 . 1 84 84 LEU HD21 H 1 0.796 0.011 . . . . . . A 80 LEU HD21 . 31108 1 909 . 1 . 1 84 84 LEU HD22 H 1 0.796 0.011 . . . . . . A 80 LEU HD22 . 31108 1 910 . 1 . 1 84 84 LEU HD23 H 1 0.796 0.011 . . . . . . A 80 LEU HD23 . 31108 1 911 . 1 . 1 84 84 LEU C C 13 174.134 0.000 . . . . . . A 80 LEU C . 31108 1 912 . 1 . 1 84 84 LEU CA C 13 52.815 0.000 . . . . . . A 80 LEU CA . 31108 1 913 . 1 . 1 84 84 LEU CB C 13 44.468 0.000 . . . . . . A 80 LEU CB . 31108 1 914 . 1 . 1 84 84 LEU CG C 13 26.977 0.000 . . . . . . A 80 LEU CG . 31108 1 915 . 1 . 1 84 84 LEU CD1 C 13 26.489 0.000 . . . . . . A 80 LEU CD1 . 31108 1 916 . 1 . 1 84 84 LEU CD2 C 13 23.731 0.000 . . . . . . A 80 LEU CD2 . 31108 1 917 . 1 . 1 84 84 LEU N N 15 122.995 0.000 . . . . . . A 80 LEU N . 31108 1 918 . 1 . 1 85 85 GLN H H 1 9.046 0.005 . . . . . . A 81 GLN H . 31108 1 919 . 1 . 1 85 85 GLN HA H 1 4.210 0.007 . . . . . . A 81 GLN HA . 31108 1 920 . 1 . 1 85 85 GLN HB2 H 1 2.068 0.008 . . . . . . A 81 GLN HB2 . 31108 1 921 . 1 . 1 85 85 GLN HB3 H 1 1.967 0.004 . . . . . . A 81 GLN HB3 . 31108 1 922 . 1 . 1 85 85 GLN HG2 H 1 2.427 0.005 . . . . . . A 81 GLN HG2 . 31108 1 923 . 1 . 1 85 85 GLN HG3 H 1 2.427 0.005 . . . . . . A 81 GLN HG3 . 31108 1 924 . 1 . 1 85 85 GLN HE21 H 1 7.074 0.005 . . . . . . A 81 GLN HE21 . 31108 1 925 . 1 . 1 85 85 GLN HE22 H 1 6.964 0.015 . . . . . . A 81 GLN HE22 . 31108 1 926 . 1 . 1 85 85 GLN C C 13 174.461 0.000 . . . . . . A 81 GLN C . 31108 1 927 . 1 . 1 85 85 GLN CA C 13 54.945 0.000 . . . . . . A 81 GLN CA . 31108 1 928 . 1 . 1 85 85 GLN CB C 13 29.105 0.000 . . . . . . A 81 GLN CB . 31108 1 929 . 1 . 1 85 85 GLN CG C 13 33.661 0.000 . . . . . . A 81 GLN CG . 31108 1 930 . 1 . 1 85 85 GLN N N 15 128.497 0.000 . . . . . . A 81 GLN N . 31108 1 931 . 1 . 1 85 85 GLN NE2 N 15 113.344 0.000 . . . . . . A 81 GLN NE2 . 31108 1 932 . 1 . 1 86 86 MET H H 1 8.795 0.005 . . . . . . A 82 MET H . 31108 1 933 . 1 . 1 86 86 MET HA H 1 3.951 0.005 . . . . . . A 82 MET HA . 31108 1 934 . 1 . 1 86 86 MET HB2 H 1 1.747 0.010 . . . . . . A 82 MET HB2 . 31108 1 935 . 1 . 1 86 86 MET HB3 H 1 0.991 0.000 . . . . . . A 82 MET HB3 . 31108 1 936 . 1 . 1 86 86 MET HG2 H 1 1.512 0.020 . . . . . . A 82 MET HG2 . 31108 1 937 . 1 . 1 86 86 MET HG3 H 1 0.096 0.016 . . . . . . A 82 MET HG3 . 31108 1 938 . 1 . 1 86 86 MET C C 13 173.158 0.000 . . . . . . A 82 MET C . 31108 1 939 . 1 . 1 86 86 MET CA C 13 55.092 0.000 . . . . . . A 82 MET CA . 31108 1 940 . 1 . 1 86 86 MET CB C 13 35.236 0.000 . . . . . . A 82 MET CB . 31108 1 941 . 1 . 1 86 86 MET CG C 13 30.130 0.000 . . . . . . A 82 MET CG . 31108 1 942 . 1 . 1 86 86 MET N N 15 127.321 0.000 . . . . . . A 82 MET N . 31108 1 943 . 1 . 1 87 87 ASN H H 1 7.559 0.007 . . . . . . A 83 ASN H . 31108 1 944 . 1 . 1 87 87 ASN HA H 1 5.121 0.012 . . . . . . A 83 ASN HA . 31108 1 945 . 1 . 1 87 87 ASN HB2 H 1 3.146 0.011 . . . . . . A 83 ASN HB2 . 31108 1 946 . 1 . 1 87 87 ASN HB3 H 1 2.705 0.008 . . . . . . A 83 ASN HB3 . 31108 1 947 . 1 . 1 87 87 ASN HD21 H 1 7.430 0.015 . . . . . . A 83 ASN HD21 . 31108 1 948 . 1 . 1 87 87 ASN HD22 H 1 6.888 0.011 . . . . . . A 83 ASN HD22 . 31108 1 949 . 1 . 1 87 87 ASN C C 13 173.371 0.000 . . . . . . A 83 ASN C . 31108 1 950 . 1 . 1 87 87 ASN CA C 13 51.327 0.000 . . . . . . A 83 ASN CA . 31108 1 951 . 1 . 1 87 87 ASN CB C 13 41.366 0.000 . . . . . . A 83 ASN CB . 31108 1 952 . 1 . 1 87 87 ASN N N 15 119.576 0.000 . . . . . . A 83 ASN N . 31108 1 953 . 1 . 1 87 87 ASN ND2 N 15 113.668 0.000 . . . . . . A 83 ASN ND2 . 31108 1 954 . 1 . 1 88 88 ASN H H 1 8.610 0.005 . . . . . . A 84 ASN H . 31108 1 955 . 1 . 1 88 88 ASN HA H 1 4.065 0.010 . . . . . . A 84 ASN HA . 31108 1 956 . 1 . 1 88 88 ASN HB2 H 1 3.043 0.010 . . . . . . A 84 ASN HB2 . 31108 1 957 . 1 . 1 88 88 ASN HB3 H 1 2.556 0.014 . . . . . . A 84 ASN HB3 . 31108 1 958 . 1 . 1 88 88 ASN HD21 H 1 6.872 0.002 . . . . . . A 84 ASN HD21 . 31108 1 959 . 1 . 1 88 88 ASN HD22 H 1 7.318 0.009 . . . . . . A 84 ASN HD22 . 31108 1 960 . 1 . 1 88 88 ASN C C 13 176.000 0.000 . . . . . . A 84 ASN C . 31108 1 961 . 1 . 1 88 88 ASN CA C 13 53.436 0.000 . . . . . . A 84 ASN CA . 31108 1 962 . 1 . 1 88 88 ASN CB C 13 37.562 0.000 . . . . . . A 84 ASN CB . 31108 1 963 . 1 . 1 88 88 ASN N N 15 114.508 0.000 . . . . . . A 84 ASN N . 31108 1 964 . 1 . 1 88 88 ASN ND2 N 15 110.311 0.000 . . . . . . A 84 ASN ND2 . 31108 1 965 . 1 . 1 89 89 LEU H H 1 8.150 0.005 . . . . . . A 85 LEU H . 31108 1 966 . 1 . 1 89 89 LEU HA H 1 3.951 0.005 . . . . . . A 85 LEU HA . 31108 1 967 . 1 . 1 89 89 LEU HB2 H 1 1.410 0.005 . . . . . . A 85 LEU HB2 . 31108 1 968 . 1 . 1 89 89 LEU HB3 H 1 1.327 0.003 . . . . . . A 85 LEU HB3 . 31108 1 969 . 1 . 1 89 89 LEU HG H 1 1.330 0.000 . . . . . . A 85 LEU HG . 31108 1 970 . 1 . 1 89 89 LEU HD11 H 1 0.925 0.012 . . . . . . A 85 LEU HD11 . 31108 1 971 . 1 . 1 89 89 LEU HD12 H 1 0.925 0.012 . . . . . . A 85 LEU HD12 . 31108 1 972 . 1 . 1 89 89 LEU HD13 H 1 0.925 0.012 . . . . . . A 85 LEU HD13 . 31108 1 973 . 1 . 1 89 89 LEU HD21 H 1 0.554 0.010 . . . . . . A 85 LEU HD21 . 31108 1 974 . 1 . 1 89 89 LEU HD22 H 1 0.554 0.010 . . . . . . A 85 LEU HD22 . 31108 1 975 . 1 . 1 89 89 LEU HD23 H 1 0.554 0.010 . . . . . . A 85 LEU HD23 . 31108 1 976 . 1 . 1 89 89 LEU C C 13 177.094 0.000 . . . . . . A 85 LEU C . 31108 1 977 . 1 . 1 89 89 LEU CA C 13 57.028 0.000 . . . . . . A 85 LEU CA . 31108 1 978 . 1 . 1 89 89 LEU CB C 13 43.021 0.000 . . . . . . A 85 LEU CB . 31108 1 979 . 1 . 1 89 89 LEU CG C 13 28.595 0.000 . . . . . . A 85 LEU CG . 31108 1 980 . 1 . 1 89 89 LEU CD1 C 13 24.834 0.000 . . . . . . A 85 LEU CD1 . 31108 1 981 . 1 . 1 89 89 LEU CD2 C 13 27.372 0.000 . . . . . . A 85 LEU CD2 . 31108 1 982 . 1 . 1 89 89 LEU N N 15 117.460 0.000 . . . . . . A 85 LEU N . 31108 1 983 . 1 . 1 90 90 LYS H H 1 9.653 0.001 . . . . . . A 86 LYS H . 31108 1 984 . 1 . 1 90 90 LYS HA H 1 4.879 0.000 . . . . . . A 86 LYS HA . 31108 1 985 . 1 . 1 90 90 LYS HB2 H 1 2.169 0.000 . . . . . . A 86 LYS HB2 . 31108 1 986 . 1 . 1 90 90 LYS HB3 H 1 1.494 0.006 . . . . . . A 86 LYS HB3 . 31108 1 987 . 1 . 1 90 90 LYS HG2 H 1 1.582 0.000 . . . . . . A 86 LYS HG2 . 31108 1 988 . 1 . 1 90 90 LYS HG3 H 1 1.582 0.000 . . . . . . A 86 LYS HG3 . 31108 1 989 . 1 . 1 90 90 LYS HD2 H 1 1.684 0.000 . . . . . . A 86 LYS HD2 . 31108 1 990 . 1 . 1 90 90 LYS HD3 H 1 1.684 0.000 . . . . . . A 86 LYS HD3 . 31108 1 991 . 1 . 1 90 90 LYS HE2 H 1 2.895 0.000 . . . . . . A 86 LYS HE2 . 31108 1 992 . 1 . 1 90 90 LYS HE3 H 1 2.895 0.000 . . . . . . A 86 LYS HE3 . 31108 1 993 . 1 . 1 90 90 LYS C C 13 175.111 0.000 . . . . . . A 86 LYS C . 31108 1 994 . 1 . 1 90 90 LYS CA C 13 53.520 0.000 . . . . . . A 86 LYS CA . 31108 1 995 . 1 . 1 90 90 LYS CB C 13 34.746 0.000 . . . . . . A 86 LYS CB . 31108 1 996 . 1 . 1 90 90 LYS CG C 13 25.035 0.000 . . . . . . A 86 LYS CG . 31108 1 997 . 1 . 1 90 90 LYS CD C 13 29.890 0.000 . . . . . . A 86 LYS CD . 31108 1 998 . 1 . 1 90 90 LYS CE C 13 42.514 0.000 . . . . . . A 86 LYS CE . 31108 1 999 . 1 . 1 90 90 LYS N N 15 122.447 0.000 . . . . . . A 86 LYS N . 31108 1 1000 . 1 . 1 91 91 PRO HA H 1 4.329 0.000 . . . . . . A 87 PRO HA . 31108 1 1001 . 1 . 1 91 91 PRO HB2 H 1 1.963 0.000 . . . . . . A 87 PRO HB2 . 31108 1 1002 . 1 . 1 91 91 PRO HB3 H 1 2.454 0.000 . . . . . . A 87 PRO HB3 . 31108 1 1003 . 1 . 1 91 91 PRO HG2 H 1 2.297 0.002 . . . . . . A 87 PRO HG2 . 31108 1 1004 . 1 . 1 91 91 PRO HG3 H 1 1.818 0.002 . . . . . . A 87 PRO HG3 . 31108 1 1005 . 1 . 1 91 91 PRO HD2 H 1 3.858 0.000 . . . . . . A 87 PRO HD2 . 31108 1 1006 . 1 . 1 91 91 PRO HD3 H 1 3.652 0.000 . . . . . . A 87 PRO HD3 . 31108 1 1007 . 1 . 1 91 91 PRO C C 13 179.062 0.000 . . . . . . A 87 PRO C . 31108 1 1008 . 1 . 1 91 91 PRO CA C 13 66.462 0.000 . . . . . . A 87 PRO CA . 31108 1 1009 . 1 . 1 91 91 PRO CB C 13 32.156 0.000 . . . . . . A 87 PRO CB . 31108 1 1010 . 1 . 1 91 91 PRO CG C 13 28.475 0.000 . . . . . . A 87 PRO CG . 31108 1 1011 . 1 . 1 91 91 PRO CD C 13 50.433 0.000 . . . . . . A 87 PRO CD . 31108 1 1012 . 1 . 1 92 92 GLU H H 1 9.252 0.001 . . . . . . A 88 GLU H . 31108 1 1013 . 1 . 1 92 92 GLU HA H 1 4.339 0.000 . . . . . . A 88 GLU HA . 31108 1 1014 . 1 . 1 92 92 GLU HB2 H 1 2.108 0.003 . . . . . . A 88 GLU HB2 . 31108 1 1015 . 1 . 1 92 92 GLU HB3 H 1 2.108 0.003 . . . . . . A 88 GLU HB3 . 31108 1 1016 . 1 . 1 92 92 GLU HG2 H 1 2.210 0.000 . . . . . . A 88 GLU HG2 . 31108 1 1017 . 1 . 1 92 92 GLU HG3 H 1 2.210 0.000 . . . . . . A 88 GLU HG3 . 31108 1 1018 . 1 . 1 92 92 GLU C C 13 176.270 0.000 . . . . . . A 88 GLU C . 31108 1 1019 . 1 . 1 92 92 GLU CA C 13 58.800 0.000 . . . . . . A 88 GLU CA . 31108 1 1020 . 1 . 1 92 92 GLU CB C 13 28.613 0.000 . . . . . . A 88 GLU CB . 31108 1 1021 . 1 . 1 92 92 GLU CG C 13 36.861 0.000 . . . . . . A 88 GLU CG . 31108 1 1022 . 1 . 1 92 92 GLU N N 15 115.004 0.000 . . . . . . A 88 GLU N . 31108 1 1023 . 1 . 1 93 93 ASP H H 1 8.758 0.005 . . . . . . A 89 ASP H . 31108 1 1024 . 1 . 1 93 93 ASP HA H 1 4.783 0.013 . . . . . . A 89 ASP HA . 31108 1 1025 . 1 . 1 93 93 ASP HB2 H 1 3.099 0.009 . . . . . . A 89 ASP HB2 . 31108 1 1026 . 1 . 1 93 93 ASP HB3 H 1 2.807 0.008 . . . . . . A 89 ASP HB3 . 31108 1 1027 . 1 . 1 93 93 ASP C C 13 176.722 0.000 . . . . . . A 89 ASP C . 31108 1 1028 . 1 . 1 93 93 ASP CA C 13 55.306 0.000 . . . . . . A 89 ASP CA . 31108 1 1029 . 1 . 1 93 93 ASP CB C 13 42.529 0.000 . . . . . . A 89 ASP CB . 31108 1 1030 . 1 . 1 93 93 ASP N N 15 118.834 0.000 . . . . . . A 89 ASP N . 31108 1 1031 . 1 . 1 94 94 THR H H 1 7.911 0.003 . . . . . . A 90 THR H . 31108 1 1032 . 1 . 1 94 94 THR HA H 1 4.368 0.008 . . . . . . A 90 THR HA . 31108 1 1033 . 1 . 1 94 94 THR HB H 1 4.358 0.000 . . . . . . A 90 THR HB . 31108 1 1034 . 1 . 1 94 94 THR HG21 H 1 1.558 0.009 . . . . . . A 90 THR HG21 . 31108 1 1035 . 1 . 1 94 94 THR HG22 H 1 1.558 0.009 . . . . . . A 90 THR HG22 . 31108 1 1036 . 1 . 1 94 94 THR HG23 H 1 1.558 0.009 . . . . . . A 90 THR HG23 . 31108 1 1037 . 1 . 1 94 94 THR C C 13 174.399 0.000 . . . . . . A 90 THR C . 31108 1 1038 . 1 . 1 94 94 THR CA C 13 65.236 0.000 . . . . . . A 90 THR CA . 31108 1 1039 . 1 . 1 94 94 THR CB C 13 70.449 0.000 . . . . . . A 90 THR CB . 31108 1 1040 . 1 . 1 94 94 THR CG2 C 13 21.855 0.000 . . . . . . A 90 THR CG2 . 31108 1 1041 . 1 . 1 94 94 THR N N 15 120.673 0.000 . . . . . . A 90 THR N . 31108 1 1042 . 1 . 1 95 95 ALA H H 1 9.200 0.006 . . . . . . A 91 ALA H . 31108 1 1043 . 1 . 1 95 95 ALA HA H 1 4.486 0.000 . . . . . . A 91 ALA HA . 31108 1 1044 . 1 . 1 95 95 ALA HB1 H 1 1.186 0.009 . . . . . . A 91 ALA HB1 . 31108 1 1045 . 1 . 1 95 95 ALA HB2 H 1 1.186 0.009 . . . . . . A 91 ALA HB2 . 31108 1 1046 . 1 . 1 95 95 ALA HB3 H 1 1.186 0.009 . . . . . . A 91 ALA HB3 . 31108 1 1047 . 1 . 1 95 95 ALA C C 13 175.738 0.000 . . . . . . A 91 ALA C . 31108 1 1048 . 1 . 1 95 95 ALA CA C 13 53.047 0.000 . . . . . . A 91 ALA CA . 31108 1 1049 . 1 . 1 95 95 ALA CB C 13 21.600 0.000 . . . . . . A 91 ALA CB . 31108 1 1050 . 1 . 1 95 95 ALA N N 15 128.487 0.000 . . . . . . A 91 ALA N . 31108 1 1051 . 1 . 1 96 96 ASP H H 1 7.578 0.004 . . . . . . A 92 ASP H . 31108 1 1052 . 1 . 1 96 96 ASP HA H 1 5.249 0.005 . . . . . . A 92 ASP HA . 31108 1 1053 . 1 . 1 96 96 ASP HB2 H 1 2.699 0.000 . . . . . . A 92 ASP HB2 . 31108 1 1054 . 1 . 1 96 96 ASP HB3 H 1 2.154 0.009 . . . . . . A 92 ASP HB3 . 31108 1 1055 . 1 . 1 96 96 ASP C C 13 175.326 0.000 . . . . . . A 92 ASP C . 31108 1 1056 . 1 . 1 96 96 ASP CA C 13 54.781 0.000 . . . . . . A 92 ASP CA . 31108 1 1057 . 1 . 1 96 96 ASP CB C 13 42.708 0.000 . . . . . . A 92 ASP CB . 31108 1 1058 . 1 . 1 96 96 ASP N N 15 117.950 0.000 . . . . . . A 92 ASP N . 31108 1 1059 . 1 . 1 97 97 TYR H H 1 9.526 0.004 . . . . . . A 93 TYR H . 31108 1 1060 . 1 . 1 97 97 TYR HA H 1 5.283 0.008 . . . . . . A 93 TYR HA . 31108 1 1061 . 1 . 1 97 97 TYR HB2 H 1 2.974 0.010 . . . . . . A 93 TYR HB2 . 31108 1 1062 . 1 . 1 97 97 TYR HB3 H 1 2.935 0.000 . . . . . . A 93 TYR HB3 . 31108 1 1063 . 1 . 1 97 97 TYR HD1 H 1 7.298 0.000 . . . . . . A 93 TYR HD1 . 31108 1 1064 . 1 . 1 97 97 TYR HD2 H 1 7.298 0.000 . . . . . . A 93 TYR HD2 . 31108 1 1065 . 1 . 1 97 97 TYR HE1 H 1 7.011 0.200 . . . . . . A 93 TYR HE1 . 31108 1 1066 . 1 . 1 97 97 TYR HE2 H 1 7.011 0.200 . . . . . . A 93 TYR HE2 . 31108 1 1067 . 1 . 1 97 97 TYR C C 13 174.820 0.000 . . . . . . A 93 TYR C . 31108 1 1068 . 1 . 1 97 97 TYR CA C 13 57.903 0.000 . . . . . . A 93 TYR CA . 31108 1 1069 . 1 . 1 97 97 TYR CB C 13 40.918 0.000 . . . . . . A 93 TYR CB . 31108 1 1070 . 1 . 1 97 97 TYR CE1 C 13 122.800 5.798 . . . . . . A 93 TYR CE1 . 31108 1 1071 . 1 . 1 97 97 TYR N N 15 124.548 0.000 . . . . . . A 93 TYR N . 31108 1 1072 . 1 . 1 98 98 TYR H H 1 9.577 0.002 . . . . . . A 94 TYR H . 31108 1 1073 . 1 . 1 98 98 TYR HA H 1 5.208 0.006 . . . . . . A 94 TYR HA . 31108 1 1074 . 1 . 1 98 98 TYR HB2 H 1 3.146 0.000 . . . . . . A 94 TYR HB2 . 31108 1 1075 . 1 . 1 98 98 TYR HB3 H 1 2.715 0.004 . . . . . . A 94 TYR HB3 . 31108 1 1076 . 1 . 1 98 98 TYR HD1 H 1 6.865 0.010 . . . . . . A 94 TYR HD1 . 31108 1 1077 . 1 . 1 98 98 TYR HD2 H 1 6.865 0.010 . . . . . . A 94 TYR HD2 . 31108 1 1078 . 1 . 1 98 98 TYR HE1 H 1 6.631 0.018 . . . . . . A 94 TYR HE1 . 31108 1 1079 . 1 . 1 98 98 TYR HE2 H 1 6.631 0.018 . . . . . . A 94 TYR HE2 . 31108 1 1080 . 1 . 1 98 98 TYR C C 13 174.725 0.000 . . . . . . A 94 TYR C . 31108 1 1081 . 1 . 1 98 98 TYR CA C 13 56.925 0.000 . . . . . . A 94 TYR CA . 31108 1 1082 . 1 . 1 98 98 TYR CB C 13 43.916 0.000 . . . . . . A 94 TYR CB . 31108 1 1083 . 1 . 1 98 98 TYR CD1 C 13 132.789 0.000 . . . . . . A 94 TYR CD1 . 31108 1 1084 . 1 . 1 98 98 TYR CE1 C 13 118.701 0.000 . . . . . . A 94 TYR CE1 . 31108 1 1085 . 1 . 1 98 98 TYR N N 15 118.562 0.000 . . . . . . A 94 TYR N . 31108 1 1086 . 1 . 1 99 99 CYS H H 1 10.600 0.001 . . . . . . A 95 CYS H . 31108 1 1087 . 1 . 1 99 99 CYS HA H 1 4.307 0.015 . . . . . . A 95 CYS HA . 31108 1 1088 . 1 . 1 99 99 CYS HB2 H 1 2.648 0.000 . . . . . . A 95 CYS HB2 . 31108 1 1089 . 1 . 1 99 99 CYS HB3 H 1 2.085 0.003 . . . . . . A 95 CYS HB3 . 31108 1 1090 . 1 . 1 99 99 CYS C C 13 171.543 0.000 . . . . . . A 95 CYS C . 31108 1 1091 . 1 . 1 99 99 CYS CA C 13 53.287 0.000 . . . . . . A 95 CYS CA . 31108 1 1092 . 1 . 1 99 99 CYS CB C 13 42.529 0.000 . . . . . . A 95 CYS CB . 31108 1 1093 . 1 . 1 99 99 CYS N N 15 126.161 0.000 . . . . . . A 95 CYS N . 31108 1 1094 . 1 . 1 100 100 ARG H H 1 8.467 0.002 . . . . . . A 96 ARG H . 31108 1 1095 . 1 . 1 100 100 ARG HA H 1 4.516 0.018 . . . . . . A 96 ARG HA . 31108 1 1096 . 1 . 1 100 100 ARG HB2 H 1 0.654 0.004 . . . . . . A 96 ARG HB2 . 31108 1 1097 . 1 . 1 100 100 ARG HB3 H 1 0.463 0.005 . . . . . . A 96 ARG HB3 . 31108 1 1098 . 1 . 1 100 100 ARG HG2 H 1 0.446 0.000 . . . . . . A 96 ARG HG2 . 31108 1 1099 . 1 . 1 100 100 ARG HG3 H 1 -0.319 0.013 . . . . . . A 96 ARG HG3 . 31108 1 1100 . 1 . 1 100 100 ARG HD2 H 1 2.063 0.012 . . . . . . A 96 ARG HD2 . 31108 1 1101 . 1 . 1 100 100 ARG HD3 H 1 1.873 0.001 . . . . . . A 96 ARG HD3 . 31108 1 1102 . 1 . 1 100 100 ARG HE H 1 6.527 0.000 . . . . . . A 96 ARG HE . 31108 1 1103 . 1 . 1 100 100 ARG C C 13 174.289 0.000 . . . . . . A 96 ARG C . 31108 1 1104 . 1 . 1 100 100 ARG CA C 13 53.487 0.000 . . . . . . A 96 ARG CA . 31108 1 1105 . 1 . 1 100 100 ARG CB C 13 36.086 0.000 . . . . . . A 96 ARG CB . 31108 1 1106 . 1 . 1 100 100 ARG CG C 13 26.977 0.000 . . . . . . A 96 ARG CG . 31108 1 1107 . 1 . 1 100 100 ARG CD C 13 44.365 0.000 . . . . . . A 96 ARG CD . 31108 1 1108 . 1 . 1 100 100 ARG N N 15 125.380 0.000 . . . . . . A 96 ARG N . 31108 1 1109 . 1 . 1 100 100 ARG NE N 15 83.685 0.000 . . . . . . A 96 ARG NE . 31108 1 1110 . 1 . 1 101 101 ALA H H 1 8.604 0.000 . . . . . . A 97 ALA H . 31108 1 1111 . 1 . 1 101 101 ALA HA H 1 5.085 0.006 . . . . . . A 97 ALA HA . 31108 1 1112 . 1 . 1 101 101 ALA HB1 H 1 1.287 0.007 . . . . . . A 97 ALA HB1 . 31108 1 1113 . 1 . 1 101 101 ALA HB2 H 1 1.287 0.007 . . . . . . A 97 ALA HB2 . 31108 1 1114 . 1 . 1 101 101 ALA HB3 H 1 1.287 0.007 . . . . . . A 97 ALA HB3 . 31108 1 1115 . 1 . 1 101 101 ALA CA C 13 50.305 0.000 . . . . . . A 97 ALA CA . 31108 1 1116 . 1 . 1 101 101 ALA CB C 13 24.362 0.000 . . . . . . A 97 ALA CB . 31108 1 1117 . 1 . 1 101 101 ALA N N 15 125.184 0.000 . . . . . . A 97 ALA N . 31108 1 1118 . 1 . 1 102 102 GLN H H 1 8.817 0.006 . . . . . . A 98 GLN H . 31108 1 1119 . 1 . 1 102 102 GLN HA H 1 5.379 0.010 . . . . . . A 98 GLN HA . 31108 1 1120 . 1 . 1 102 102 GLN HB2 H 1 2.144 0.008 . . . . . . A 98 GLN HB2 . 31108 1 1121 . 1 . 1 102 102 GLN HB3 H 1 1.600 0.000 . . . . . . A 98 GLN HB3 . 31108 1 1122 . 1 . 1 102 102 GLN HG2 H 1 2.196 0.000 . . . . . . A 98 GLN HG2 . 31108 1 1123 . 1 . 1 102 102 GLN HG3 H 1 2.019 0.006 . . . . . . A 98 GLN HG3 . 31108 1 1124 . 1 . 1 102 102 GLN HE21 H 1 6.072 0.002 . . . . . . A 98 GLN HE21 . 31108 1 1125 . 1 . 1 102 102 GLN HE22 H 1 7.371 0.002 . . . . . . A 98 GLN HE22 . 31108 1 1126 . 1 . 1 102 102 GLN C C 13 174.441 0.034 . . . . . . A 98 GLN C . 31108 1 1127 . 1 . 1 102 102 GLN CA C 13 54.548 0.000 . . . . . . A 98 GLN CA . 31108 1 1128 . 1 . 1 102 102 GLN CB C 13 33.714 0.000 . . . . . . A 98 GLN CB . 31108 1 1129 . 1 . 1 102 102 GLN CG C 13 35.278 0.000 . . . . . . A 98 GLN CG . 31108 1 1130 . 1 . 1 102 102 GLN N N 15 120.616 0.000 . . . . . . A 98 GLN N . 31108 1 1131 . 1 . 1 102 102 GLN NE2 N 15 110.783 0.000 . . . . . . A 98 GLN NE2 . 31108 1 1132 . 1 . 1 103 103 GLN H H 1 9.434 0.006 . . . . . . A 99 GLN H . 31108 1 1133 . 1 . 1 103 103 GLN HA H 1 5.065 0.009 . . . . . . A 99 GLN HA . 31108 1 1134 . 1 . 1 103 103 GLN HB2 H 1 1.846 0.006 . . . . . . A 99 GLN HB2 . 31108 1 1135 . 1 . 1 103 103 GLN HB3 H 1 2.424 0.001 . . . . . . A 99 GLN HB3 . 31108 1 1136 . 1 . 1 103 103 GLN HG2 H 1 2.406 0.000 . . . . . . A 99 GLN HG2 . 31108 1 1137 . 1 . 1 103 103 GLN HG3 H 1 2.110 0.005 . . . . . . A 99 GLN HG3 . 31108 1 1138 . 1 . 1 103 103 GLN HE21 H 1 6.812 0.003 . . . . . . A 99 GLN HE21 . 31108 1 1139 . 1 . 1 103 103 GLN HE22 H 1 7.461 0.003 . . . . . . A 99 GLN HE22 . 31108 1 1140 . 1 . 1 103 103 GLN C C 13 174.847 0.000 . . . . . . A 99 GLN C . 31108 1 1141 . 1 . 1 103 103 GLN CA C 13 54.099 0.000 . . . . . . A 99 GLN CA . 31108 1 1142 . 1 . 1 103 103 GLN CB C 13 34.021 0.000 . . . . . . A 99 GLN CB . 31108 1 1143 . 1 . 1 103 103 GLN CG C 13 33.775 0.000 . . . . . . A 99 GLN CG . 31108 1 1144 . 1 . 1 103 103 GLN N N 15 126.708 0.000 . . . . . . A 99 GLN N . 31108 1 1145 . 1 . 1 103 103 GLN NE2 N 15 112.259 0.000 . . . . . . A 99 GLN NE2 . 31108 1 1146 . 1 . 1 104 104 LYS H H 1 9.253 0.001 . . . . . . A 100 LYS H . 31108 1 1147 . 1 . 1 104 104 LYS HA H 1 4.345 0.010 . . . . . . A 100 LYS HA . 31108 1 1148 . 1 . 1 104 104 LYS HB2 H 1 1.816 0.000 . . . . . . A 100 LYS HB2 . 31108 1 1149 . 1 . 1 104 104 LYS HB3 H 1 1.198 0.000 . . . . . . A 100 LYS HB3 . 31108 1 1150 . 1 . 1 104 104 LYS HG2 H 1 1.001 0.000 . . . . . . A 100 LYS HG2 . 31108 1 1151 . 1 . 1 104 104 LYS HG3 H 1 0.692 0.000 . . . . . . A 100 LYS HG3 . 31108 1 1152 . 1 . 1 104 104 LYS HD2 H 1 1.414 0.000 . . . . . . A 100 LYS HD2 . 31108 1 1153 . 1 . 1 104 104 LYS HD3 H 1 1.364 0.000 . . . . . . A 100 LYS HD3 . 31108 1 1154 . 1 . 1 104 104 LYS HE2 H 1 2.768 0.000 . . . . . . A 100 LYS HE2 . 31108 1 1155 . 1 . 1 104 104 LYS HE3 H 1 2.768 0.000 . . . . . . A 100 LYS HE3 . 31108 1 1156 . 1 . 1 104 104 LYS C C 13 175.738 0.000 . . . . . . A 100 LYS C . 31108 1 1157 . 1 . 1 104 104 LYS CA C 13 56.723 0.000 . . . . . . A 100 LYS CA . 31108 1 1158 . 1 . 1 104 104 LYS CB C 13 33.804 0.000 . . . . . . A 100 LYS CB . 31108 1 1159 . 1 . 1 104 104 LYS CG C 13 25.165 0.000 . . . . . . A 100 LYS CG . 31108 1 1160 . 1 . 1 104 104 LYS CD C 13 29.799 0.000 . . . . . . A 100 LYS CD . 31108 1 1161 . 1 . 1 104 104 LYS CE C 13 42.191 0.000 . . . . . . A 100 LYS CE . 31108 1 1162 . 1 . 1 104 104 LYS N N 15 129.090 0.000 . . . . . . A 100 LYS N . 31108 1 1163 . 1 . 1 105 105 ILE H H 1 8.424 0.014 . . . . . . A 101 ILE H . 31108 1 1164 . 1 . 1 105 105 ILE HA H 1 4.309 0.000 . . . . . . A 101 ILE HA . 31108 1 1165 . 1 . 1 105 105 ILE HB H 1 1.713 0.005 . . . . . . A 101 ILE HB . 31108 1 1166 . 1 . 1 105 105 ILE HG12 H 1 0.737 0.007 . . . . . . A 101 ILE HG12 . 31108 1 1167 . 1 . 1 105 105 ILE HG13 H 1 1.080 0.000 . . . . . . A 101 ILE HG13 . 31108 1 1168 . 1 . 1 105 105 ILE HG21 H 1 0.736 0.000 . . . . . . A 101 ILE HG21 . 31108 1 1169 . 1 . 1 105 105 ILE HG22 H 1 0.736 0.000 . . . . . . A 101 ILE HG22 . 31108 1 1170 . 1 . 1 105 105 ILE HG23 H 1 0.736 0.000 . . . . . . A 101 ILE HG23 . 31108 1 1171 . 1 . 1 105 105 ILE HD11 H 1 0.697 0.005 . . . . . . A 101 ILE HD11 . 31108 1 1172 . 1 . 1 105 105 ILE HD12 H 1 0.697 0.005 . . . . . . A 101 ILE HD12 . 31108 1 1173 . 1 . 1 105 105 ILE HD13 H 1 0.697 0.005 . . . . . . A 101 ILE HD13 . 31108 1 1174 . 1 . 1 105 105 ILE C C 13 175.339 0.000 . . . . . . A 101 ILE C . 31108 1 1175 . 1 . 1 105 105 ILE CA C 13 60.885 0.000 . . . . . . A 101 ILE CA . 31108 1 1176 . 1 . 1 105 105 ILE CB C 13 39.038 0.000 . . . . . . A 101 ILE CB . 31108 1 1177 . 1 . 1 105 105 ILE CG1 C 13 27.300 0.000 . . . . . . A 101 ILE CG1 . 31108 1 1178 . 1 . 1 105 105 ILE CG2 C 13 18.103 0.000 . . . . . . A 101 ILE CG2 . 31108 1 1179 . 1 . 1 105 105 ILE CD1 C 13 13.469 0.000 . . . . . . A 101 ILE CD1 . 31108 1 1180 . 1 . 1 105 105 ILE N N 15 125.224 0.070 . . . . . . A 101 ILE N . 31108 1 1181 . 1 . 1 106 106 GLY H H 1 7.879 0.000 . . . . . . A 102 GLY H . 31108 1 1182 . 1 . 1 106 106 GLY N N 15 111.316 0.000 . . . . . . A 102 GLY N . 31108 1 1183 . 1 . 1 107 107 ARG HA H 1 3.962 0.000 . . . . . . A 103 ARG HA . 31108 1 1184 . 1 . 1 107 107 ARG HB2 H 1 1.723 0.000 . . . . . . A 103 ARG HB2 . 31108 1 1185 . 1 . 1 107 107 ARG HB3 H 1 1.723 0.000 . . . . . . A 103 ARG HB3 . 31108 1 1186 . 1 . 1 107 107 ARG HG2 H 1 1.518 0.000 . . . . . . A 103 ARG HG2 . 31108 1 1187 . 1 . 1 107 107 ARG HG3 H 1 1.623 0.011 . . . . . . A 103 ARG HG3 . 31108 1 1188 . 1 . 1 107 107 ARG HD2 H 1 3.183 0.004 . . . . . . A 103 ARG HD2 . 31108 1 1189 . 1 . 1 107 107 ARG HD3 H 1 3.183 0.004 . . . . . . A 103 ARG HD3 . 31108 1 1190 . 1 . 1 107 107 ARG CA C 13 59.023 0.000 . . . . . . A 103 ARG CA . 31108 1 1191 . 1 . 1 107 107 ARG CB C 13 30.537 0.000 . . . . . . A 103 ARG CB . 31108 1 1192 . 1 . 1 107 107 ARG CG C 13 26.977 0.000 . . . . . . A 103 ARG CG . 31108 1 1193 . 1 . 1 107 107 ARG CD C 13 43.486 0.000 . . . . . . A 103 ARG CD . 31108 1 1194 . 1 . 1 108 108 ASP H H 1 7.294 0.000 . . . . . . A 104 ASP H . 31108 1 1195 . 1 . 1 108 108 ASP HA H 1 4.513 0.000 . . . . . . A 104 ASP HA . 31108 1 1196 . 1 . 1 108 108 ASP HB2 H 1 2.729 0.000 . . . . . . A 104 ASP HB2 . 31108 1 1197 . 1 . 1 108 108 ASP HB3 H 1 2.729 0.000 . . . . . . A 104 ASP HB3 . 31108 1 1198 . 1 . 1 108 108 ASP C C 13 174.661 0.000 . . . . . . A 104 ASP C . 31108 1 1199 . 1 . 1 108 108 ASP CA C 13 54.486 0.000 . . . . . . A 104 ASP CA . 31108 1 1200 . 1 . 1 108 108 ASP CB C 13 41.768 0.000 . . . . . . A 104 ASP CB . 31108 1 1201 . 1 . 1 109 109 THR H H 1 6.891 0.009 . . . . . . A 105 THR H . 31108 1 1202 . 1 . 1 109 109 THR HA H 1 4.555 0.000 . . . . . . A 105 THR HA . 31108 1 1203 . 1 . 1 109 109 THR HB H 1 3.714 0.004 . . . . . . A 105 THR HB . 31108 1 1204 . 1 . 1 109 109 THR HG21 H 1 1.090 0.000 . . . . . . A 105 THR HG21 . 31108 1 1205 . 1 . 1 109 109 THR HG22 H 1 1.090 0.000 . . . . . . A 105 THR HG22 . 31108 1 1206 . 1 . 1 109 109 THR HG23 H 1 1.090 0.000 . . . . . . A 105 THR HG23 . 31108 1 1207 . 1 . 1 109 109 THR C C 13 172.307 0.000 . . . . . . A 105 THR C . 31108 1 1208 . 1 . 1 109 109 THR CA C 13 61.613 0.000 . . . . . . A 105 THR CA . 31108 1 1209 . 1 . 1 109 109 THR CB C 13 71.165 0.000 . . . . . . A 105 THR CB . 31108 1 1210 . 1 . 1 109 109 THR CG2 C 13 21.797 0.000 . . . . . . A 105 THR CG2 . 31108 1 1211 . 1 . 1 109 109 THR N N 15 113.181 0.105 . . . . . . A 105 THR N . 31108 1 1212 . 1 . 1 110 110 PHE H H 1 8.799 0.004 . . . . . . A 106 PHE H . 31108 1 1213 . 1 . 1 110 110 PHE HA H 1 5.406 0.009 . . . . . . A 106 PHE HA . 31108 1 1214 . 1 . 1 110 110 PHE HB2 H 1 2.778 0.000 . . . . . . A 106 PHE HB2 . 31108 1 1215 . 1 . 1 110 110 PHE HB3 H 1 2.719 0.000 . . . . . . A 106 PHE HB3 . 31108 1 1216 . 1 . 1 110 110 PHE HD1 H 1 6.857 0.005 . . . . . . A 106 PHE HD1 . 31108 1 1217 . 1 . 1 110 110 PHE HD2 H 1 6.857 0.005 . . . . . . A 106 PHE HD2 . 31108 1 1218 . 1 . 1 110 110 PHE C C 13 175.219 0.000 . . . . . . A 106 PHE C . 31108 1 1219 . 1 . 1 110 110 PHE CA C 13 56.374 0.000 . . . . . . A 106 PHE CA . 31108 1 1220 . 1 . 1 110 110 PHE CB C 13 43.334 0.000 . . . . . . A 106 PHE CB . 31108 1 1221 . 1 . 1 110 110 PHE CD1 C 13 131.712 0.000 . . . . . . A 106 PHE CD1 . 31108 1 1222 . 1 . 1 110 110 PHE N N 15 123.492 0.000 . . . . . . A 106 PHE N . 31108 1 1223 . 1 . 1 111 111 ARG H H 1 9.069 0.006 . . . . . . A 107 ARG H . 31108 1 1224 . 1 . 1 111 111 ARG HA H 1 4.574 0.000 . . . . . . A 107 ARG HA . 31108 1 1225 . 1 . 1 111 111 ARG HB2 H 1 1.643 0.017 . . . . . . A 107 ARG HB2 . 31108 1 1226 . 1 . 1 111 111 ARG HB3 H 1 1.643 0.017 . . . . . . A 107 ARG HB3 . 31108 1 1227 . 1 . 1 111 111 ARG HG2 H 1 1.477 0.005 . . . . . . A 107 ARG HG2 . 31108 1 1228 . 1 . 1 111 111 ARG HG3 H 1 1.306 0.010 . . . . . . A 107 ARG HG3 . 31108 1 1229 . 1 . 1 111 111 ARG HD2 H 1 3.220 0.000 . . . . . . A 107 ARG HD2 . 31108 1 1230 . 1 . 1 111 111 ARG HD3 H 1 3.136 0.000 . . . . . . A 107 ARG HD3 . 31108 1 1231 . 1 . 1 111 111 ARG C C 13 173.797 0.000 . . . . . . A 107 ARG C . 31108 1 1232 . 1 . 1 111 111 ARG CA C 13 55.221 0.000 . . . . . . A 107 ARG CA . 31108 1 1233 . 1 . 1 111 111 ARG CB C 13 33.938 0.000 . . . . . . A 107 ARG CB . 31108 1 1234 . 1 . 1 111 111 ARG CG C 13 27.482 0.000 . . . . . . A 107 ARG CG . 31108 1 1235 . 1 . 1 111 111 ARG CD C 13 43.813 0.000 . . . . . . A 107 ARG CD . 31108 1 1236 . 1 . 1 111 111 ARG N N 15 121.707 0.000 . . . . . . A 107 ARG N . 31108 1 1237 . 1 . 1 112 112 ASP H H 1 8.351 0.007 . . . . . . A 108 ASP H . 31108 1 1238 . 1 . 1 112 112 ASP HA H 1 5.263 0.008 . . . . . . A 108 ASP HA . 31108 1 1239 . 1 . 1 112 112 ASP HB2 H 1 2.449 0.005 . . . . . . A 108 ASP HB2 . 31108 1 1240 . 1 . 1 112 112 ASP HB3 H 1 2.097 0.006 . . . . . . A 108 ASP HB3 . 31108 1 1241 . 1 . 1 112 112 ASP C C 13 174.900 0.000 . . . . . . A 108 ASP C . 31108 1 1242 . 1 . 1 112 112 ASP CA C 13 54.023 0.000 . . . . . . A 108 ASP CA . 31108 1 1243 . 1 . 1 112 112 ASP CB C 13 44.780 0.000 . . . . . . A 108 ASP CB . 31108 1 1244 . 1 . 1 112 112 ASP N N 15 123.422 0.000 . . . . . . A 108 ASP N . 31108 1 1245 . 1 . 1 113 113 TYR H H 1 8.757 0.003 . . . . . . A 109 TYR H . 31108 1 1246 . 1 . 1 113 113 TYR HA H 1 4.731 0.000 . . . . . . A 109 TYR HA . 31108 1 1247 . 1 . 1 113 113 TYR HB2 H 1 2.944 0.009 . . . . . . A 109 TYR HB2 . 31108 1 1248 . 1 . 1 113 113 TYR HB3 H 1 2.409 0.004 . . . . . . A 109 TYR HB3 . 31108 1 1249 . 1 . 1 113 113 TYR HD1 H 1 7.009 0.011 . . . . . . A 109 TYR HD1 . 31108 1 1250 . 1 . 1 113 113 TYR HD2 H 1 7.009 0.011 . . . . . . A 109 TYR HD2 . 31108 1 1251 . 1 . 1 113 113 TYR HE1 H 1 6.714 0.010 . . . . . . A 109 TYR HE1 . 31108 1 1252 . 1 . 1 113 113 TYR HE2 H 1 6.714 0.010 . . . . . . A 109 TYR HE2 . 31108 1 1253 . 1 . 1 113 113 TYR C C 13 173.172 0.000 . . . . . . A 109 TYR C . 31108 1 1254 . 1 . 1 113 113 TYR CA C 13 57.028 0.000 . . . . . . A 109 TYR CA . 31108 1 1255 . 1 . 1 113 113 TYR CB C 13 41.435 0.000 . . . . . . A 109 TYR CB . 31108 1 1256 . 1 . 1 113 113 TYR CD1 C 13 133.806 0.000 . . . . . . A 109 TYR CD1 . 31108 1 1257 . 1 . 1 113 113 TYR CE1 C 13 117.365 0.000 . . . . . . A 109 TYR CE1 . 31108 1 1258 . 1 . 1 113 113 TYR N N 15 120.463 0.000 . . . . . . A 109 TYR N . 31108 1 1259 . 1 . 1 114 114 TRP H H 1 8.626 0.002 . . . . . . A 110 TRP H . 31108 1 1260 . 1 . 1 114 114 TRP HA H 1 5.406 0.021 . . . . . . A 110 TRP HA . 31108 1 1261 . 1 . 1 114 114 TRP HB2 H 1 3.400 0.005 . . . . . . A 110 TRP HB2 . 31108 1 1262 . 1 . 1 114 114 TRP HB3 H 1 2.868 0.009 . . . . . . A 110 TRP HB3 . 31108 1 1263 . 1 . 1 114 114 TRP HD1 H 1 7.027 0.000 . . . . . . A 110 TRP HD1 . 31108 1 1264 . 1 . 1 114 114 TRP HE1 H 1 9.946 0.000 . . . . . . A 110 TRP HE1 . 31108 1 1265 . 1 . 1 114 114 TRP HE3 H 1 7.304 0.004 . . . . . . A 110 TRP HE3 . 31108 1 1266 . 1 . 1 114 114 TRP HZ2 H 1 6.853 0.000 . . . . . . A 110 TRP HZ2 . 31108 1 1267 . 1 . 1 114 114 TRP HZ3 H 1 6.166 0.006 . . . . . . A 110 TRP HZ3 . 31108 1 1268 . 1 . 1 114 114 TRP HH2 H 1 5.485 0.000 . . . . . . A 110 TRP HH2 . 31108 1 1269 . 1 . 1 114 114 TRP C C 13 178.689 0.000 . . . . . . A 110 TRP C . 31108 1 1270 . 1 . 1 114 114 TRP CA C 13 55.889 0.000 . . . . . . A 110 TRP CA . 31108 1 1271 . 1 . 1 114 114 TRP CB C 13 33.948 0.000 . . . . . . A 110 TRP CB . 31108 1 1272 . 1 . 1 114 114 TRP CD1 C 13 126.705 0.000 . . . . . . A 110 TRP CD1 . 31108 1 1273 . 1 . 1 114 114 TRP CE3 C 13 120.397 0.000 . . . . . . A 110 TRP CE3 . 31108 1 1274 . 1 . 1 114 114 TRP CZ2 C 13 113.839 0.000 . . . . . . A 110 TRP CZ2 . 31108 1 1275 . 1 . 1 114 114 TRP CZ3 C 13 120.397 0.000 . . . . . . A 110 TRP CZ3 . 31108 1 1276 . 1 . 1 114 114 TRP CH2 C 13 123.175 0.000 . . . . . . A 110 TRP CH2 . 31108 1 1277 . 1 . 1 114 114 TRP N N 15 119.727 0.000 . . . . . . A 110 TRP N . 31108 1 1278 . 1 . 1 114 114 TRP NE1 N 15 128.587 0.000 . . . . . . A 110 TRP NE1 . 31108 1 1279 . 1 . 1 115 115 GLY H H 1 9.139 0.004 . . . . . . A 111 GLY H . 31108 1 1280 . 1 . 1 115 115 GLY HA2 H 1 4.731 0.016 . . . . . . A 111 GLY HA2 . 31108 1 1281 . 1 . 1 115 115 GLY HA3 H 1 4.403 0.013 . . . . . . A 111 GLY HA3 . 31108 1 1282 . 1 . 1 115 115 GLY C C 13 173.770 0.000 . . . . . . A 111 GLY C . 31108 1 1283 . 1 . 1 115 115 GLY CA C 13 44.506 0.000 . . . . . . A 111 GLY CA . 31108 1 1284 . 1 . 1 115 115 GLY N N 15 110.324 0.000 . . . . . . A 111 GLY N . 31108 1 1285 . 1 . 1 116 116 GLN H H 1 8.670 0.007 . . . . . . A 112 GLN H . 31108 1 1286 . 1 . 1 116 116 GLN HA H 1 4.484 0.000 . . . . . . A 112 GLN HA . 31108 1 1287 . 1 . 1 116 116 GLN HB2 H 1 2.391 0.011 . . . . . . A 112 GLN HB2 . 31108 1 1288 . 1 . 1 116 116 GLN HB3 H 1 2.274 0.004 . . . . . . A 112 GLN HB3 . 31108 1 1289 . 1 . 1 116 116 GLN HG2 H 1 2.668 0.019 . . . . . . A 112 GLN HG2 . 31108 1 1290 . 1 . 1 116 116 GLN HG3 H 1 2.668 0.019 . . . . . . A 112 GLN HG3 . 31108 1 1291 . 1 . 1 116 116 GLN HE21 H 1 7.810 0.000 . . . . . . A 112 GLN HE21 . 31108 1 1292 . 1 . 1 116 116 GLN HE22 H 1 7.021 0.006 . . . . . . A 112 GLN HE22 . 31108 1 1293 . 1 . 1 116 116 GLN C C 13 177.294 0.000 . . . . . . A 112 GLN C . 31108 1 1294 . 1 . 1 116 116 GLN CA C 13 57.212 0.000 . . . . . . A 112 GLN CA . 31108 1 1295 . 1 . 1 116 116 GLN CB C 13 30.448 0.000 . . . . . . A 112 GLN CB . 31108 1 1296 . 1 . 1 116 116 GLN CG C 13 34.765 0.000 . . . . . . A 112 GLN CG . 31108 1 1297 . 1 . 1 116 116 GLN N N 15 116.908 0.000 . . . . . . A 112 GLN N . 31108 1 1298 . 1 . 1 116 116 GLN NE2 N 15 112.583 0.000 . . . . . . A 112 GLN NE2 . 31108 1 1299 . 1 . 1 117 117 GLY H H 1 9.491 0.000 . . . . . . A 113 GLY H . 31108 1 1300 . 1 . 1 117 117 GLY HA2 H 1 3.608 0.008 . . . . . . A 113 GLY HA2 . 31108 1 1301 . 1 . 1 117 117 GLY HA3 H 1 3.583 0.000 . . . . . . A 113 GLY HA3 . 31108 1 1302 . 1 . 1 117 117 GLY C C 13 173.836 0.000 . . . . . . A 113 GLY C . 31108 1 1303 . 1 . 1 117 117 GLY CA C 13 44.470 0.000 . . . . . . A 113 GLY CA . 31108 1 1304 . 1 . 1 117 117 GLY N N 15 113.222 0.000 . . . . . . A 113 GLY N . 31108 1 1305 . 1 . 1 118 118 THR H H 1 9.115 0.002 . . . . . . A 114 THR H . 31108 1 1306 . 1 . 1 118 118 THR HA H 1 4.643 0.010 . . . . . . A 114 THR HA . 31108 1 1307 . 1 . 1 118 118 THR HB H 1 3.907 0.010 . . . . . . A 114 THR HB . 31108 1 1308 . 1 . 1 118 118 THR HG21 H 1 1.125 0.010 . . . . . . A 114 THR HG21 . 31108 1 1309 . 1 . 1 118 118 THR HG22 H 1 1.125 0.010 . . . . . . A 114 THR HG22 . 31108 1 1310 . 1 . 1 118 118 THR HG23 H 1 1.125 0.010 . . . . . . A 114 THR HG23 . 31108 1 1311 . 1 . 1 118 118 THR C C 13 172.726 0.000 . . . . . . A 114 THR C . 31108 1 1312 . 1 . 1 118 118 THR CA C 13 61.002 0.000 . . . . . . A 114 THR CA . 31108 1 1313 . 1 . 1 118 118 THR CB C 13 71.300 0.000 . . . . . . A 114 THR CB . 31108 1 1314 . 1 . 1 118 118 THR CG2 C 13 20.531 0.000 . . . . . . A 114 THR CG2 . 31108 1 1315 . 1 . 1 118 118 THR N N 15 118.359 0.000 . . . . . . A 114 THR N . 31108 1 1316 . 1 . 1 119 119 GLN H H 1 8.379 0.001 . . . . . . A 115 GLN H . 31108 1 1317 . 1 . 1 119 119 GLN HA H 1 4.741 0.008 . . . . . . A 115 GLN HA . 31108 1 1318 . 1 . 1 119 119 GLN HB2 H 1 2.077 0.009 . . . . . . A 115 GLN HB2 . 31108 1 1319 . 1 . 1 119 119 GLN HB3 H 1 2.077 0.009 . . . . . . A 115 GLN HB3 . 31108 1 1320 . 1 . 1 119 119 GLN HG2 H 1 2.393 0.010 . . . . . . A 115 GLN HG2 . 31108 1 1321 . 1 . 1 119 119 GLN HG3 H 1 2.262 0.010 . . . . . . A 115 GLN HG3 . 31108 1 1322 . 1 . 1 119 119 GLN HE21 H 1 6.655 0.009 . . . . . . A 115 GLN HE21 . 31108 1 1323 . 1 . 1 119 119 GLN HE22 H 1 7.821 0.008 . . . . . . A 115 GLN HE22 . 31108 1 1324 . 1 . 1 119 119 GLN C C 13 175.858 0.000 . . . . . . A 115 GLN C . 31108 1 1325 . 1 . 1 119 119 GLN CA C 13 57.899 0.000 . . . . . . A 115 GLN CA . 31108 1 1326 . 1 . 1 119 119 GLN CB C 13 30.720 0.000 . . . . . . A 115 GLN CB . 31108 1 1327 . 1 . 1 119 119 GLN CG C 13 35.069 0.000 . . . . . . A 115 GLN CG . 31108 1 1328 . 1 . 1 119 119 GLN N N 15 129.339 0.000 . . . . . . A 115 GLN N . 31108 1 1329 . 1 . 1 119 119 GLN NE2 N 15 112.491 0.000 . . . . . . A 115 GLN NE2 . 31108 1 1330 . 1 . 1 120 120 VAL H H 1 8.664 0.002 . . . . . . A 116 VAL H . 31108 1 1331 . 1 . 1 120 120 VAL HA H 1 4.541 0.012 . . . . . . A 116 VAL HA . 31108 1 1332 . 1 . 1 120 120 VAL HB H 1 2.336 0.016 . . . . . . A 116 VAL HB . 31108 1 1333 . 1 . 1 120 120 VAL HG11 H 1 0.493 0.014 . . . . . . A 116 VAL HG11 . 31108 1 1334 . 1 . 1 120 120 VAL HG12 H 1 0.493 0.014 . . . . . . A 116 VAL HG12 . 31108 1 1335 . 1 . 1 120 120 VAL HG13 H 1 0.493 0.014 . . . . . . A 116 VAL HG13 . 31108 1 1336 . 1 . 1 120 120 VAL HG21 H 1 0.579 0.000 . . . . . . A 116 VAL HG21 . 31108 1 1337 . 1 . 1 120 120 VAL HG22 H 1 0.579 0.000 . . . . . . A 116 VAL HG22 . 31108 1 1338 . 1 . 1 120 120 VAL HG23 H 1 0.579 0.000 . . . . . . A 116 VAL HG23 . 31108 1 1339 . 1 . 1 120 120 VAL C C 13 174.874 0.000 . . . . . . A 116 VAL C . 31108 1 1340 . 1 . 1 120 120 VAL CA C 13 62.069 0.000 . . . . . . A 116 VAL CA . 31108 1 1341 . 1 . 1 120 120 VAL CB C 13 34.340 0.000 . . . . . . A 116 VAL CB . 31108 1 1342 . 1 . 1 120 120 VAL CG1 C 13 22.627 0.000 . . . . . . A 116 VAL CG1 . 31108 1 1343 . 1 . 1 120 120 VAL CG2 C 13 20.089 0.000 . . . . . . A 116 VAL CG2 . 31108 1 1344 . 1 . 1 120 120 VAL N N 15 126.947 0.000 . . . . . . A 116 VAL N . 31108 1 1345 . 1 . 1 121 121 THR H H 1 8.480 0.002 . . . . . . A 117 THR H . 31108 1 1346 . 1 . 1 121 121 THR HA H 1 4.589 0.005 . . . . . . A 117 THR HA . 31108 1 1347 . 1 . 1 121 121 THR HB H 1 3.886 0.008 . . . . . . A 117 THR HB . 31108 1 1348 . 1 . 1 121 121 THR HG21 H 1 1.127 0.005 . . . . . . A 117 THR HG21 . 31108 1 1349 . 1 . 1 121 121 THR HG22 H 1 1.127 0.005 . . . . . . A 117 THR HG22 . 31108 1 1350 . 1 . 1 121 121 THR HG23 H 1 1.127 0.005 . . . . . . A 117 THR HG23 . 31108 1 1351 . 1 . 1 121 121 THR C C 13 171.876 0.000 . . . . . . A 117 THR C . 31108 1 1352 . 1 . 1 121 121 THR CA C 13 62.241 0.000 . . . . . . A 117 THR CA . 31108 1 1353 . 1 . 1 121 121 THR CB C 13 71.031 0.000 . . . . . . A 117 THR CB . 31108 1 1354 . 1 . 1 121 121 THR CG2 C 13 21.855 0.000 . . . . . . A 117 THR CG2 . 31108 1 1355 . 1 . 1 121 121 THR N N 15 124.560 0.000 . . . . . . A 117 THR N . 31108 1 1356 . 1 . 1 122 122 VAL H H 1 8.424 0.003 . . . . . . A 118 VAL H . 31108 1 1357 . 1 . 1 122 122 VAL HA H 1 4.891 0.012 . . . . . . A 118 VAL HA . 31108 1 1358 . 1 . 1 122 122 VAL HB H 1 1.914 0.007 . . . . . . A 118 VAL HB . 31108 1 1359 . 1 . 1 122 122 VAL HG11 H 1 0.454 0.011 . . . . . . A 118 VAL HG11 . 31108 1 1360 . 1 . 1 122 122 VAL HG12 H 1 0.454 0.011 . . . . . . A 118 VAL HG12 . 31108 1 1361 . 1 . 1 122 122 VAL HG13 H 1 0.454 0.011 . . . . . . A 118 VAL HG13 . 31108 1 1362 . 1 . 1 122 122 VAL HG21 H 1 0.657 0.011 . . . . . . A 118 VAL HG21 . 31108 1 1363 . 1 . 1 122 122 VAL HG22 H 1 0.657 0.011 . . . . . . A 118 VAL HG22 . 31108 1 1364 . 1 . 1 122 122 VAL HG23 H 1 0.657 0.011 . . . . . . A 118 VAL HG23 . 31108 1 1365 . 1 . 1 122 122 VAL C C 13 176.030 0.000 . . . . . . A 118 VAL C . 31108 1 1366 . 1 . 1 122 122 VAL CA C 13 59.987 0.000 . . . . . . A 118 VAL CA . 31108 1 1367 . 1 . 1 122 122 VAL CB C 13 32.282 0.000 . . . . . . A 118 VAL CB . 31108 1 1368 . 1 . 1 122 122 VAL CG1 C 13 20.641 0.000 . . . . . . A 118 VAL CG1 . 31108 1 1369 . 1 . 1 122 122 VAL CG2 C 13 20.942 0.000 . . . . . . A 118 VAL CG2 . 31108 1 1370 . 1 . 1 122 122 VAL N N 15 127.803 0.000 . . . . . . A 118 VAL N . 31108 1 1371 . 1 . 1 123 123 SER H H 1 8.726 0.006 . . . . . . A 119 SER H . 31108 1 1372 . 1 . 1 123 123 SER HA H 1 4.574 0.000 . . . . . . A 119 SER HA . 31108 1 1373 . 1 . 1 123 123 SER HB2 H 1 3.897 0.020 . . . . . . A 119 SER HB2 . 31108 1 1374 . 1 . 1 123 123 SER HB3 H 1 3.755 0.005 . . . . . . A 119 SER HB3 . 31108 1 1375 . 1 . 1 123 123 SER C C 13 173.491 0.000 . . . . . . A 119 SER C . 31108 1 1376 . 1 . 1 123 123 SER CA C 13 57.777 0.000 . . . . . . A 119 SER CA . 31108 1 1377 . 1 . 1 123 123 SER CB C 13 65.394 0.000 . . . . . . A 119 SER CB . 31108 1 1378 . 1 . 1 123 123 SER N N 15 122.998 0.000 . . . . . . A 119 SER N . 31108 1 1379 . 1 . 1 124 124 SER H H 1 8.153 0.000 . . . . . . A 120 SER H . 31108 1 1380 . 1 . 1 124 124 SER C C 13 179.329 0.000 . . . . . . A 120 SER C . 31108 1 1381 . 1 . 1 124 124 SER N N 15 122.027 0.000 . . . . . . A 120 SER N . 31108 1 stop_ save_