data_36026 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36026 _Entry.Title ; Solution structure of human Gelsolin protein domain 1 at pH 5.0 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-10-26 _Entry.Accession_date 2016-11-10 _Entry.Last_release_date 2016-11-10 _Entry.Original_release_date 2016-11-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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 J. Fan J. S. . . 36026 2 D. Yang D. . . . 36026 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'STRUCTURAL PROTEIN' . 36026 gelsolin . 36026 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36026 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 114 36026 '15N chemical shifts' 127 36026 '1H chemical shifts' 742 36026 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-11-15 2016-11-09 update BMRB 'update entry citation' 36026 1 . . 2017-10-30 2016-11-09 original author 'original release' 36026 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36027 'Solution structure of human Gelsolin protein domain 1 at pH 7.3' 36026 PDB 5H3M 'BMRB Entry Tracking System' 36026 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36026 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/srep45230 _Citation.PubMed_ID 28349924 _Citation.Full_citation . _Citation.Title ; Structural Basis for pH-mediated Regulation of F-actin Severing by Gelsolin Domain 1. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 7 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 45230 _Citation.Page_last 45230 _Citation.Year 2017 _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 Jing-Song Fan J. S. . . 36026 1 2 Honzhen Goh H. . . . 36026 1 3 Ke Ding K. . . . 36026 1 4 Bo Xue B. . . . 36026 1 5 Robert Robinson R. C. . . 36026 1 6 Daiwen Yang D. . . . 36026 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36026 _Assembly.ID 1 _Assembly.Name 'Human Gelsolin protein domain 1' _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 'all free' _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 entity_1 1 $entity_1 A A yes . . . . . . 36026 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36026 _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 ; EHPEFLKAGKEPGLQIWRVE KFDLVPVPTNLYGDFFTGDA YVILKTVQLRNGNLQYDLHY WLGNECSQDESGAAAIFTVQ LDDYLNGRAVQHREVQGFES ATFLGYFKSGLKYKKGGVAS GFKHVVPNEVVVQ ; _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 133 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 55-187' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14973.815 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ADF na 36026 1 AGEL na 36026 1 'Actin-depolymerizing factor' na 36026 1 Brevin na 36026 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLU . 36026 1 2 2 HIS . 36026 1 3 3 PRO . 36026 1 4 4 GLU . 36026 1 5 5 PHE . 36026 1 6 6 LEU . 36026 1 7 7 LYS . 36026 1 8 8 ALA . 36026 1 9 9 GLY . 36026 1 10 10 LYS . 36026 1 11 11 GLU . 36026 1 12 12 PRO . 36026 1 13 13 GLY . 36026 1 14 14 LEU . 36026 1 15 15 GLN . 36026 1 16 16 ILE . 36026 1 17 17 TRP . 36026 1 18 18 ARG . 36026 1 19 19 VAL . 36026 1 20 20 GLU . 36026 1 21 21 LYS . 36026 1 22 22 PHE . 36026 1 23 23 ASP . 36026 1 24 24 LEU . 36026 1 25 25 VAL . 36026 1 26 26 PRO . 36026 1 27 27 VAL . 36026 1 28 28 PRO . 36026 1 29 29 THR . 36026 1 30 30 ASN . 36026 1 31 31 LEU . 36026 1 32 32 TYR . 36026 1 33 33 GLY . 36026 1 34 34 ASP . 36026 1 35 35 PHE . 36026 1 36 36 PHE . 36026 1 37 37 THR . 36026 1 38 38 GLY . 36026 1 39 39 ASP . 36026 1 40 40 ALA . 36026 1 41 41 TYR . 36026 1 42 42 VAL . 36026 1 43 43 ILE . 36026 1 44 44 LEU . 36026 1 45 45 LYS . 36026 1 46 46 THR . 36026 1 47 47 VAL . 36026 1 48 48 GLN . 36026 1 49 49 LEU . 36026 1 50 50 ARG . 36026 1 51 51 ASN . 36026 1 52 52 GLY . 36026 1 53 53 ASN . 36026 1 54 54 LEU . 36026 1 55 55 GLN . 36026 1 56 56 TYR . 36026 1 57 57 ASP . 36026 1 58 58 LEU . 36026 1 59 59 HIS . 36026 1 60 60 TYR . 36026 1 61 61 TRP . 36026 1 62 62 LEU . 36026 1 63 63 GLY . 36026 1 64 64 ASN . 36026 1 65 65 GLU . 36026 1 66 66 CYS . 36026 1 67 67 SER . 36026 1 68 68 GLN . 36026 1 69 69 ASP . 36026 1 70 70 GLU . 36026 1 71 71 SER . 36026 1 72 72 GLY . 36026 1 73 73 ALA . 36026 1 74 74 ALA . 36026 1 75 75 ALA . 36026 1 76 76 ILE . 36026 1 77 77 PHE . 36026 1 78 78 THR . 36026 1 79 79 VAL . 36026 1 80 80 GLN . 36026 1 81 81 LEU . 36026 1 82 82 ASP . 36026 1 83 83 ASP . 36026 1 84 84 TYR . 36026 1 85 85 LEU . 36026 1 86 86 ASN . 36026 1 87 87 GLY . 36026 1 88 88 ARG . 36026 1 89 89 ALA . 36026 1 90 90 VAL . 36026 1 91 91 GLN . 36026 1 92 92 HIS . 36026 1 93 93 ARG . 36026 1 94 94 GLU . 36026 1 95 95 VAL . 36026 1 96 96 GLN . 36026 1 97 97 GLY . 36026 1 98 98 PHE . 36026 1 99 99 GLU . 36026 1 100 100 SER . 36026 1 101 101 ALA . 36026 1 102 102 THR . 36026 1 103 103 PHE . 36026 1 104 104 LEU . 36026 1 105 105 GLY . 36026 1 106 106 TYR . 36026 1 107 107 PHE . 36026 1 108 108 LYS . 36026 1 109 109 SER . 36026 1 110 110 GLY . 36026 1 111 111 LEU . 36026 1 112 112 LYS . 36026 1 113 113 TYR . 36026 1 114 114 LYS . 36026 1 115 115 LYS . 36026 1 116 116 GLY . 36026 1 117 117 GLY . 36026 1 118 118 VAL . 36026 1 119 119 ALA . 36026 1 120 120 SER . 36026 1 121 121 GLY . 36026 1 122 122 PHE . 36026 1 123 123 LYS . 36026 1 124 124 HIS . 36026 1 125 125 VAL . 36026 1 126 126 VAL . 36026 1 127 127 PRO . 36026 1 128 128 ASN . 36026 1 129 129 GLU . 36026 1 130 130 VAL . 36026 1 131 131 VAL . 36026 1 132 132 VAL . 36026 1 133 133 GLN . 36026 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 . GLU 1 1 36026 1 . HIS 2 2 36026 1 . PRO 3 3 36026 1 . GLU 4 4 36026 1 . PHE 5 5 36026 1 . LEU 6 6 36026 1 . LYS 7 7 36026 1 . ALA 8 8 36026 1 . GLY 9 9 36026 1 . LYS 10 10 36026 1 . GLU 11 11 36026 1 . PRO 12 12 36026 1 . GLY 13 13 36026 1 . LEU 14 14 36026 1 . GLN 15 15 36026 1 . ILE 16 16 36026 1 . TRP 17 17 36026 1 . ARG 18 18 36026 1 . VAL 19 19 36026 1 . GLU 20 20 36026 1 . LYS 21 21 36026 1 . PHE 22 22 36026 1 . ASP 23 23 36026 1 . LEU 24 24 36026 1 . VAL 25 25 36026 1 . PRO 26 26 36026 1 . VAL 27 27 36026 1 . PRO 28 28 36026 1 . THR 29 29 36026 1 . ASN 30 30 36026 1 . LEU 31 31 36026 1 . TYR 32 32 36026 1 . GLY 33 33 36026 1 . ASP 34 34 36026 1 . PHE 35 35 36026 1 . PHE 36 36 36026 1 . THR 37 37 36026 1 . GLY 38 38 36026 1 . ASP 39 39 36026 1 . ALA 40 40 36026 1 . TYR 41 41 36026 1 . VAL 42 42 36026 1 . ILE 43 43 36026 1 . LEU 44 44 36026 1 . LYS 45 45 36026 1 . THR 46 46 36026 1 . VAL 47 47 36026 1 . GLN 48 48 36026 1 . LEU 49 49 36026 1 . ARG 50 50 36026 1 . ASN 51 51 36026 1 . GLY 52 52 36026 1 . ASN 53 53 36026 1 . LEU 54 54 36026 1 . GLN 55 55 36026 1 . TYR 56 56 36026 1 . ASP 57 57 36026 1 . LEU 58 58 36026 1 . HIS 59 59 36026 1 . TYR 60 60 36026 1 . TRP 61 61 36026 1 . LEU 62 62 36026 1 . GLY 63 63 36026 1 . ASN 64 64 36026 1 . GLU 65 65 36026 1 . CYS 66 66 36026 1 . SER 67 67 36026 1 . GLN 68 68 36026 1 . ASP 69 69 36026 1 . GLU 70 70 36026 1 . SER 71 71 36026 1 . GLY 72 72 36026 1 . ALA 73 73 36026 1 . ALA 74 74 36026 1 . ALA 75 75 36026 1 . ILE 76 76 36026 1 . PHE 77 77 36026 1 . THR 78 78 36026 1 . VAL 79 79 36026 1 . GLN 80 80 36026 1 . LEU 81 81 36026 1 . ASP 82 82 36026 1 . ASP 83 83 36026 1 . TYR 84 84 36026 1 . LEU 85 85 36026 1 . ASN 86 86 36026 1 . GLY 87 87 36026 1 . ARG 88 88 36026 1 . ALA 89 89 36026 1 . VAL 90 90 36026 1 . GLN 91 91 36026 1 . HIS 92 92 36026 1 . ARG 93 93 36026 1 . GLU 94 94 36026 1 . VAL 95 95 36026 1 . GLN 96 96 36026 1 . GLY 97 97 36026 1 . PHE 98 98 36026 1 . GLU 99 99 36026 1 . SER 100 100 36026 1 . ALA 101 101 36026 1 . THR 102 102 36026 1 . PHE 103 103 36026 1 . LEU 104 104 36026 1 . GLY 105 105 36026 1 . TYR 106 106 36026 1 . PHE 107 107 36026 1 . LYS 108 108 36026 1 . SER 109 109 36026 1 . GLY 110 110 36026 1 . LEU 111 111 36026 1 . LYS 112 112 36026 1 . TYR 113 113 36026 1 . LYS 114 114 36026 1 . LYS 115 115 36026 1 . GLY 116 116 36026 1 . GLY 117 117 36026 1 . VAL 118 118 36026 1 . ALA 119 119 36026 1 . SER 120 120 36026 1 . GLY 121 121 36026 1 . PHE 122 122 36026 1 . LYS 123 123 36026 1 . HIS 124 124 36026 1 . VAL 125 125 36026 1 . VAL 126 126 36026 1 . PRO 127 127 36026 1 . ASN 128 128 36026 1 . GLU 129 129 36026 1 . VAL 130 130 36026 1 . VAL 131 131 36026 1 . VAL 132 132 36026 1 . GLN 133 133 36026 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 36026 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . GSN . 36026 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 36026 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 36026 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36026 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.65 mM 13C, 15N gelsolin domain 1, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'gelsolin domain 1' '[U-13C; U-15N]' . . 1 $entity_1 . protein 0.65 . . mM 0.1 . . . 36026 1 2 Acetate 'natural abundance' . . . . . buffer 10 . . mM . . . . 36026 1 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36026 1 4 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36026 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 36026 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 36026 1 pH 5.0 0.1 pH 36026 1 pressure 1 0.01 atm 36026 1 temperature 298 0.1 K 36026 1 stop_ save_ ############################ # Computer software used # ############################ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36026 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36026 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 36026 2 'peak picking' 36026 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36026 _Software.ID 3 _Software.Type . _Software.Name XPLOR-NIH _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'C.D. Schwieters, J.J. Kuszewski' . . 36026 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 36026 3 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36026 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version 8.7 _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' . . 36026 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 36026 1 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 36026 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36026 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 800 . . . 36026 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 36026 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '4D 13C_15N_edited NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36026 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 36026 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.25144953 . . . . . 36026 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 36026 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.10132912 . . . . . 36026 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 36026 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '4D 13C_15N_edited NOESY' 1 $sample_1 isotropic 36026 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 36026 1 2 $software_2 . . 36026 1 3 $software_3 . . 36026 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 HIS H H 1 8.320 0.000 . 1 . . . . A 2 HIS H . 36026 1 2 . 1 1 2 2 HIS HD2 H 1 7.058 0.000 . 1 . . . . A 2 HIS HD2 . 36026 1 3 . 1 1 2 2 HIS CD2 C 13 120.449 0.000 . 1 . . . . A 2 HIS CD2 . 36026 1 4 . 1 1 2 2 HIS N N 15 125.466 0.000 . 1 . . . . A 2 HIS N . 36026 1 5 . 1 1 4 4 GLU H H 1 10.198 0.013 . 1 . . . . A 4 GLU H . 36026 1 6 . 1 1 4 4 GLU HA H 1 4.209 0.000 . 1 . . . . A 4 GLU HA . 36026 1 7 . 1 1 4 4 GLU HB3 H 1 1.819 0.000 . 2 . . . . A 4 GLU HB3 . 36026 1 8 . 1 1 4 4 GLU N N 15 120.413 0.011 . 1 . . . . A 4 GLU N . 36026 1 9 . 1 1 5 5 PHE H H 1 7.998 0.002 . 1 . . . . A 5 PHE H . 36026 1 10 . 1 1 5 5 PHE HA H 1 4.094 0.009 . 1 . . . . A 5 PHE HA . 36026 1 11 . 1 1 5 5 PHE HB2 H 1 2.142 0.003 . 2 . . . . A 5 PHE HB2 . 36026 1 12 . 1 1 5 5 PHE HB3 H 1 2.632 0.002 . 2 . . . . A 5 PHE HB3 . 36026 1 13 . 1 1 5 5 PHE HD1 H 1 6.604 0.001 . 3 . . . . A 5 PHE HD1 . 36026 1 14 . 1 1 5 5 PHE HD2 H 1 6.604 0.001 . 3 . . . . A 5 PHE HD2 . 36026 1 15 . 1 1 5 5 PHE HE1 H 1 6.795 0.018 . 3 . . . . A 5 PHE HE1 . 36026 1 16 . 1 1 5 5 PHE HE2 H 1 6.795 0.018 . 3 . . . . A 5 PHE HE2 . 36026 1 17 . 1 1 5 5 PHE CD1 C 13 129.623 0.049 . 3 . . . . A 5 PHE CD1 . 36026 1 18 . 1 1 5 5 PHE CD2 C 13 129.623 0.049 . 3 . . . . A 5 PHE CD2 . 36026 1 19 . 1 1 5 5 PHE CE1 C 13 130.714 0.004 . 3 . . . . A 5 PHE CE1 . 36026 1 20 . 1 1 5 5 PHE CE2 C 13 130.714 0.004 . 3 . . . . A 5 PHE CE2 . 36026 1 21 . 1 1 5 5 PHE N N 15 119.235 0.011 . 1 . . . . A 5 PHE N . 36026 1 22 . 1 1 6 6 LEU H H 1 7.373 0.010 . 1 . . . . A 6 LEU H . 36026 1 23 . 1 1 6 6 LEU HA H 1 4.196 0.017 . 1 . . . . A 6 LEU HA . 36026 1 24 . 1 1 6 6 LEU HB2 H 1 1.748 0.004 . 2 . . . . A 6 LEU HB2 . 36026 1 25 . 1 1 6 6 LEU HB3 H 1 1.587 0.034 . 2 . . . . A 6 LEU HB3 . 36026 1 26 . 1 1 6 6 LEU HD11 H 1 0.925 0.006 . 2 . . . . A 6 LEU HD11 . 36026 1 27 . 1 1 6 6 LEU HD12 H 1 0.925 0.006 . 2 . . . . A 6 LEU HD12 . 36026 1 28 . 1 1 6 6 LEU HD13 H 1 0.925 0.006 . 2 . . . . A 6 LEU HD13 . 36026 1 29 . 1 1 6 6 LEU HD21 H 1 0.919 0.001 . 2 . . . . A 6 LEU HD21 . 36026 1 30 . 1 1 6 6 LEU HD22 H 1 0.919 0.001 . 2 . . . . A 6 LEU HD22 . 36026 1 31 . 1 1 6 6 LEU HD23 H 1 0.919 0.001 . 2 . . . . A 6 LEU HD23 . 36026 1 32 . 1 1 6 6 LEU N N 15 115.938 0.011 . 1 . . . . A 6 LEU N . 36026 1 33 . 1 1 7 7 LYS H H 1 7.282 0.010 . 1 . . . . A 7 LYS H . 36026 1 34 . 1 1 7 7 LYS HA H 1 4.316 0.002 . 1 . . . . A 7 LYS HA . 36026 1 35 . 1 1 7 7 LYS HB2 H 1 2.121 0.003 . 2 . . . . A 7 LYS HB2 . 36026 1 36 . 1 1 7 7 LYS HB3 H 1 1.909 0.003 . 2 . . . . A 7 LYS HB3 . 36026 1 37 . 1 1 7 7 LYS HG2 H 1 1.434 0.000 . 2 . . . . A 7 LYS HG2 . 36026 1 38 . 1 1 7 7 LYS HG3 H 1 1.553 0.000 . 2 . . . . A 7 LYS HG3 . 36026 1 39 . 1 1 7 7 LYS N N 15 114.398 0.008 . 1 . . . . A 7 LYS N . 36026 1 40 . 1 1 8 8 ALA H H 1 8.079 0.011 . 1 . . . . A 8 ALA H . 36026 1 41 . 1 1 8 8 ALA HA H 1 4.569 0.006 . 1 . . . . A 8 ALA HA . 36026 1 42 . 1 1 8 8 ALA HB1 H 1 1.381 0.005 . 1 . . . . A 8 ALA HB1 . 36026 1 43 . 1 1 8 8 ALA HB2 H 1 1.381 0.005 . 1 . . . . A 8 ALA HB2 . 36026 1 44 . 1 1 8 8 ALA HB3 H 1 1.381 0.005 . 1 . . . . A 8 ALA HB3 . 36026 1 45 . 1 1 8 8 ALA CB C 13 20.097 0.019 . 1 . . . . A 8 ALA CB . 36026 1 46 . 1 1 8 8 ALA N N 15 123.742 0.010 . 1 . . . . A 8 ALA N . 36026 1 47 . 1 1 9 9 GLY H H 1 9.476 0.001 . 1 . . . . A 9 GLY H . 36026 1 48 . 1 1 9 9 GLY HA2 H 1 3.724 0.022 . 2 . . . . A 9 GLY HA2 . 36026 1 49 . 1 1 9 9 GLY HA3 H 1 4.240 0.004 . 2 . . . . A 9 GLY HA3 . 36026 1 50 . 1 1 9 9 GLY N N 15 110.163 0.012 . 1 . . . . A 9 GLY N . 36026 1 51 . 1 1 10 10 LYS H H 1 8.212 0.002 . 1 . . . . A 10 LYS H . 36026 1 52 . 1 1 10 10 LYS HA H 1 4.272 0.013 . 1 . . . . A 10 LYS HA . 36026 1 53 . 1 1 10 10 LYS HB2 H 1 1.769 0.003 . 2 . . . . A 10 LYS HB2 . 36026 1 54 . 1 1 10 10 LYS HB3 H 1 1.881 0.012 . 2 . . . . A 10 LYS HB3 . 36026 1 55 . 1 1 10 10 LYS HG2 H 1 1.289 0.000 . 2 . . . . A 10 LYS HG2 . 36026 1 56 . 1 1 10 10 LYS HG3 H 1 1.480 0.000 . 2 . . . . A 10 LYS HG3 . 36026 1 57 . 1 1 10 10 LYS N N 15 118.139 0.010 . 1 . . . . A 10 LYS N . 36026 1 58 . 1 1 11 11 GLU H H 1 8.217 0.001 . 1 . . . . A 11 GLU H . 36026 1 59 . 1 1 11 11 GLU HA H 1 4.800 0.000 . 1 . . . . A 11 GLU HA . 36026 1 60 . 1 1 11 11 GLU HB2 H 1 2.034 0.000 . 2 . . . . A 11 GLU HB2 . 36026 1 61 . 1 1 11 11 GLU HG3 H 1 2.165 0.000 . 2 . . . . A 11 GLU HG3 . 36026 1 62 . 1 1 11 11 GLU N N 15 116.083 0.015 . 1 . . . . A 11 GLU N . 36026 1 63 . 1 1 12 12 PRO HA H 1 3.963 0.007 . 1 . . . . A 12 PRO HA . 36026 1 64 . 1 1 12 12 PRO HB2 H 1 2.157 0.000 . 2 . . . . A 12 PRO HB2 . 36026 1 65 . 1 1 12 12 PRO HB3 H 1 1.911 0.000 . 2 . . . . A 12 PRO HB3 . 36026 1 66 . 1 1 13 13 GLY H H 1 8.739 0.002 . 1 . . . . A 13 GLY H . 36026 1 67 . 1 1 13 13 GLY HA2 H 1 3.732 0.004 . 2 . . . . A 13 GLY HA2 . 36026 1 68 . 1 1 13 13 GLY HA3 H 1 4.474 0.012 . 2 . . . . A 13 GLY HA3 . 36026 1 69 . 1 1 13 13 GLY N N 15 110.874 0.014 . 1 . . . . A 13 GLY N . 36026 1 70 . 1 1 14 14 LEU H H 1 8.316 0.004 . 1 . . . . A 14 LEU H . 36026 1 71 . 1 1 14 14 LEU HA H 1 4.978 0.012 . 1 . . . . A 14 LEU HA . 36026 1 72 . 1 1 14 14 LEU HB2 H 1 1.763 0.011 . 2 . . . . A 14 LEU HB2 . 36026 1 73 . 1 1 14 14 LEU HB3 H 1 1.028 0.006 . 2 . . . . A 14 LEU HB3 . 36026 1 74 . 1 1 14 14 LEU HG H 1 0.881 0.000 . 1 . . . . A 14 LEU HG . 36026 1 75 . 1 1 14 14 LEU HD11 H 1 0.181 0.006 . 2 . . . . A 14 LEU HD11 . 36026 1 76 . 1 1 14 14 LEU HD12 H 1 0.181 0.006 . 2 . . . . A 14 LEU HD12 . 36026 1 77 . 1 1 14 14 LEU HD13 H 1 0.181 0.006 . 2 . . . . A 14 LEU HD13 . 36026 1 78 . 1 1 14 14 LEU HD21 H 1 0.359 0.008 . 2 . . . . A 14 LEU HD21 . 36026 1 79 . 1 1 14 14 LEU HD22 H 1 0.359 0.008 . 2 . . . . A 14 LEU HD22 . 36026 1 80 . 1 1 14 14 LEU HD23 H 1 0.359 0.008 . 2 . . . . A 14 LEU HD23 . 36026 1 81 . 1 1 14 14 LEU N N 15 122.311 0.018 . 1 . . . . A 14 LEU N . 36026 1 82 . 1 1 15 15 GLN H H 1 8.486 0.001 . 1 . . . . A 15 GLN H . 36026 1 83 . 1 1 15 15 GLN HA H 1 4.486 0.006 . 1 . . . . A 15 GLN HA . 36026 1 84 . 1 1 15 15 GLN HB2 H 1 0.899 0.000 . 2 . . . . A 15 GLN HB2 . 36026 1 85 . 1 1 15 15 GLN HB3 H 1 1.654 0.000 . 2 . . . . A 15 GLN HB3 . 36026 1 86 . 1 1 15 15 GLN HG2 H 1 2.215 0.023 . 2 . . . . A 15 GLN HG2 . 36026 1 87 . 1 1 15 15 GLN HG3 H 1 1.997 0.001 . 2 . . . . A 15 GLN HG3 . 36026 1 88 . 1 1 15 15 GLN HE21 H 1 7.529 0.004 . 2 . . . . A 15 GLN HE21 . 36026 1 89 . 1 1 15 15 GLN HE22 H 1 8.041 0.000 . 2 . . . . A 15 GLN HE22 . 36026 1 90 . 1 1 15 15 GLN N N 15 124.568 0.013 . 1 . . . . A 15 GLN N . 36026 1 91 . 1 1 16 16 ILE H H 1 6.901 0.002 . 1 . . . . A 16 ILE H . 36026 1 92 . 1 1 16 16 ILE HA H 1 4.970 0.007 . 1 . . . . A 16 ILE HA . 36026 1 93 . 1 1 16 16 ILE HB H 1 1.135 0.012 . 1 . . . . A 16 ILE HB . 36026 1 94 . 1 1 16 16 ILE HG21 H 1 0.901 0.003 . 1 . . . . A 16 ILE HG21 . 36026 1 95 . 1 1 16 16 ILE HG22 H 1 0.901 0.003 . 1 . . . . A 16 ILE HG22 . 36026 1 96 . 1 1 16 16 ILE HG23 H 1 0.901 0.003 . 1 . . . . A 16 ILE HG23 . 36026 1 97 . 1 1 16 16 ILE HD11 H 1 0.199 0.006 . 1 . . . . A 16 ILE HD11 . 36026 1 98 . 1 1 16 16 ILE HD12 H 1 0.199 0.006 . 1 . . . . A 16 ILE HD12 . 36026 1 99 . 1 1 16 16 ILE HD13 H 1 0.199 0.006 . 1 . . . . A 16 ILE HD13 . 36026 1 100 . 1 1 16 16 ILE CG2 C 13 17.294 0.027 . 1 . . . . A 16 ILE CG2 . 36026 1 101 . 1 1 16 16 ILE CD1 C 13 13.490 0.020 . 1 . . . . A 16 ILE CD1 . 36026 1 102 . 1 1 16 16 ILE N N 15 119.145 0.005 . 1 . . . . A 16 ILE N . 36026 1 103 . 1 1 17 17 TRP H H 1 9.968 0.003 . 1 . . . . A 17 TRP H . 36026 1 104 . 1 1 17 17 TRP HA H 1 5.415 0.009 . 1 . . . . A 17 TRP HA . 36026 1 105 . 1 1 17 17 TRP HB3 H 1 2.928 0.008 . 2 . . . . A 17 TRP HB3 . 36026 1 106 . 1 1 17 17 TRP HD1 H 1 6.436 0.007 . 1 . . . . A 17 TRP HD1 . 36026 1 107 . 1 1 17 17 TRP HE1 H 1 11.087 0.004 . 1 . . . . A 17 TRP HE1 . 36026 1 108 . 1 1 17 17 TRP HE3 H 1 7.615 0.009 . 1 . . . . A 17 TRP HE3 . 36026 1 109 . 1 1 17 17 TRP HZ2 H 1 7.094 0.005 . 1 . . . . A 17 TRP HZ2 . 36026 1 110 . 1 1 17 17 TRP HH2 H 1 6.749 0.018 . 1 . . . . A 17 TRP HH2 . 36026 1 111 . 1 1 17 17 TRP CD1 C 13 124.888 0.000 . 1 . . . . A 17 TRP CD1 . 36026 1 112 . 1 1 17 17 TRP CE3 C 13 123.619 0.000 . 1 . . . . A 17 TRP CE3 . 36026 1 113 . 1 1 17 17 TRP CZ2 C 13 112.841 0.027 . 1 . . . . A 17 TRP CZ2 . 36026 1 114 . 1 1 17 17 TRP CH2 C 13 123.898 0.029 . 1 . . . . A 17 TRP CH2 . 36026 1 115 . 1 1 17 17 TRP N N 15 127.020 0.011 . 1 . . . . A 17 TRP N . 36026 1 116 . 1 1 18 18 ARG H H 1 9.782 0.010 . 1 . . . . A 18 ARG H . 36026 1 117 . 1 1 18 18 ARG HA H 1 4.518 0.010 . 1 . . . . A 18 ARG HA . 36026 1 118 . 1 1 18 18 ARG HB2 H 1 1.482 0.000 . 2 . . . . A 18 ARG HB2 . 36026 1 119 . 1 1 18 18 ARG HB3 H 1 2.021 0.000 . 2 . . . . A 18 ARG HB3 . 36026 1 120 . 1 1 18 18 ARG HG2 H 1 1.526 0.003 . 2 . . . . A 18 ARG HG2 . 36026 1 121 . 1 1 18 18 ARG HG3 H 1 0.947 0.000 . 2 . . . . A 18 ARG HG3 . 36026 1 122 . 1 1 18 18 ARG N N 15 124.561 0.014 . 1 . . . . A 18 ARG N . 36026 1 123 . 1 1 19 19 VAL H H 1 8.344 0.004 . 1 . . . . A 19 VAL H . 36026 1 124 . 1 1 19 19 VAL HA H 1 4.019 0.020 . 1 . . . . A 19 VAL HA . 36026 1 125 . 1 1 19 19 VAL HB H 1 2.067 0.006 . 1 . . . . A 19 VAL HB . 36026 1 126 . 1 1 19 19 VAL HG11 H 1 0.861 0.010 . 2 . . . . A 19 VAL HG11 . 36026 1 127 . 1 1 19 19 VAL HG12 H 1 0.861 0.010 . 2 . . . . A 19 VAL HG12 . 36026 1 128 . 1 1 19 19 VAL HG13 H 1 0.861 0.010 . 2 . . . . A 19 VAL HG13 . 36026 1 129 . 1 1 19 19 VAL HG21 H 1 0.956 0.013 . 2 . . . . A 19 VAL HG21 . 36026 1 130 . 1 1 19 19 VAL HG22 H 1 0.956 0.013 . 2 . . . . A 19 VAL HG22 . 36026 1 131 . 1 1 19 19 VAL HG23 H 1 0.956 0.013 . 2 . . . . A 19 VAL HG23 . 36026 1 132 . 1 1 19 19 VAL N N 15 126.674 0.011 . 1 . . . . A 19 VAL N . 36026 1 133 . 1 1 20 20 GLU H H 1 8.458 0.002 . 1 . . . . A 20 GLU H . 36026 1 134 . 1 1 20 20 GLU HA H 1 4.726 0.008 . 1 . . . . A 20 GLU HA . 36026 1 135 . 1 1 20 20 GLU HB2 H 1 1.971 0.015 . 2 . . . . A 20 GLU HB2 . 36026 1 136 . 1 1 20 20 GLU HB3 H 1 2.086 0.005 . 2 . . . . A 20 GLU HB3 . 36026 1 137 . 1 1 20 20 GLU HG3 H 1 2.262 0.000 . 2 . . . . A 20 GLU HG3 . 36026 1 138 . 1 1 20 20 GLU N N 15 128.615 0.024 . 1 . . . . A 20 GLU N . 36026 1 139 . 1 1 21 21 LYS H H 1 8.800 0.001 . 1 . . . . A 21 LYS H . 36026 1 140 . 1 1 21 21 LYS HB2 H 1 1.723 0.000 . 2 . . . . A 21 LYS HB2 . 36026 1 141 . 1 1 21 21 LYS N N 15 124.028 0.030 . 1 . . . . A 21 LYS N . 36026 1 142 . 1 1 22 22 PHE H H 1 8.094 0.003 . 1 . . . . A 22 PHE H . 36026 1 143 . 1 1 22 22 PHE HB2 H 1 2.888 0.009 . 2 . . . . A 22 PHE HB2 . 36026 1 144 . 1 1 22 22 PHE HB3 H 1 3.447 0.001 . 2 . . . . A 22 PHE HB3 . 36026 1 145 . 1 1 22 22 PHE HD1 H 1 7.238 0.009 . 3 . . . . A 22 PHE HD1 . 36026 1 146 . 1 1 22 22 PHE HD2 H 1 7.238 0.009 . 3 . . . . A 22 PHE HD2 . 36026 1 147 . 1 1 22 22 PHE HE1 H 1 7.058 0.000 . 3 . . . . A 22 PHE HE1 . 36026 1 148 . 1 1 22 22 PHE HE2 H 1 7.058 0.000 . 3 . . . . A 22 PHE HE2 . 36026 1 149 . 1 1 22 22 PHE HZ H 1 6.886 0.000 . 1 . . . . A 22 PHE HZ . 36026 1 150 . 1 1 22 22 PHE CD1 C 13 131.939 0.000 . 3 . . . . A 22 PHE CD1 . 36026 1 151 . 1 1 22 22 PHE CD2 C 13 131.939 0.000 . 3 . . . . A 22 PHE CD2 . 36026 1 152 . 1 1 22 22 PHE CE1 C 13 129.323 0.000 . 3 . . . . A 22 PHE CE1 . 36026 1 153 . 1 1 22 22 PHE CE2 C 13 129.323 0.000 . 3 . . . . A 22 PHE CE2 . 36026 1 154 . 1 1 22 22 PHE CZ C 13 129.627 0.000 . 1 . . . . A 22 PHE CZ . 36026 1 155 . 1 1 22 22 PHE N N 15 112.087 0.031 . 1 . . . . A 22 PHE N . 36026 1 156 . 1 1 23 23 ASP H H 1 7.615 0.006 . 1 . . . . A 23 ASP H . 36026 1 157 . 1 1 23 23 ASP HA H 1 4.703 0.004 . 1 . . . . A 23 ASP HA . 36026 1 158 . 1 1 23 23 ASP HB2 H 1 2.633 0.001 . 2 . . . . A 23 ASP HB2 . 36026 1 159 . 1 1 23 23 ASP N N 15 117.143 0.027 . 1 . . . . A 23 ASP N . 36026 1 160 . 1 1 24 24 LEU H H 1 7.943 0.002 . 1 . . . . A 24 LEU H . 36026 1 161 . 1 1 24 24 LEU HA H 1 4.621 0.006 . 1 . . . . A 24 LEU HA . 36026 1 162 . 1 1 24 24 LEU HB2 H 1 0.603 0.000 . 2 . . . . A 24 LEU HB2 . 36026 1 163 . 1 1 24 24 LEU HD11 H 1 -0.067 0.011 . 2 . . . . A 24 LEU HD11 . 36026 1 164 . 1 1 24 24 LEU HD12 H 1 -0.067 0.011 . 2 . . . . A 24 LEU HD12 . 36026 1 165 . 1 1 24 24 LEU HD13 H 1 -0.067 0.011 . 2 . . . . A 24 LEU HD13 . 36026 1 166 . 1 1 24 24 LEU HD21 H 1 0.222 0.009 . 2 . . . . A 24 LEU HD21 . 36026 1 167 . 1 1 24 24 LEU HD22 H 1 0.222 0.009 . 2 . . . . A 24 LEU HD22 . 36026 1 168 . 1 1 24 24 LEU HD23 H 1 0.222 0.009 . 2 . . . . A 24 LEU HD23 . 36026 1 169 . 1 1 24 24 LEU CD1 C 13 24.747 0.013 . 2 . . . . A 24 LEU CD1 . 36026 1 170 . 1 1 24 24 LEU CD2 C 13 24.205 0.018 . 2 . . . . A 24 LEU CD2 . 36026 1 171 . 1 1 24 24 LEU N N 15 117.970 0.034 . 1 . . . . A 24 LEU N . 36026 1 172 . 1 1 25 25 VAL H H 1 9.029 0.003 . 1 . . . . A 25 VAL H . 36026 1 173 . 1 1 25 25 VAL HA H 1 4.819 0.002 . 1 . . . . A 25 VAL HA . 36026 1 174 . 1 1 25 25 VAL HB H 1 2.029 0.000 . 1 . . . . A 25 VAL HB . 36026 1 175 . 1 1 25 25 VAL HG11 H 1 0.911 0.003 . 2 . . . . A 25 VAL HG11 . 36026 1 176 . 1 1 25 25 VAL HG12 H 1 0.911 0.003 . 2 . . . . A 25 VAL HG12 . 36026 1 177 . 1 1 25 25 VAL HG13 H 1 0.911 0.003 . 2 . . . . A 25 VAL HG13 . 36026 1 178 . 1 1 25 25 VAL HG21 H 1 1.023 0.002 . 2 . . . . A 25 VAL HG21 . 36026 1 179 . 1 1 25 25 VAL HG22 H 1 1.023 0.002 . 2 . . . . A 25 VAL HG22 . 36026 1 180 . 1 1 25 25 VAL HG23 H 1 1.023 0.002 . 2 . . . . A 25 VAL HG23 . 36026 1 181 . 1 1 25 25 VAL CG1 C 13 21.071 0.000 . 2 . . . . A 25 VAL CG1 . 36026 1 182 . 1 1 25 25 VAL CG2 C 13 20.714 0.024 . 2 . . . . A 25 VAL CG2 . 36026 1 183 . 1 1 25 25 VAL N N 15 122.746 0.023 . 1 . . . . A 25 VAL N . 36026 1 184 . 1 1 26 26 PRO HA H 1 4.453 0.014 . 1 . . . . A 26 PRO HA . 36026 1 185 . 1 1 26 26 PRO HB3 H 1 2.247 0.000 . 2 . . . . A 26 PRO HB3 . 36026 1 186 . 1 1 27 27 VAL H H 1 8.259 0.007 . 1 . . . . A 27 VAL H . 36026 1 187 . 1 1 27 27 VAL HA H 1 4.437 0.000 . 1 . . . . A 27 VAL HA . 36026 1 188 . 1 1 27 27 VAL HB H 1 1.871 0.000 . 1 . . . . A 27 VAL HB . 36026 1 189 . 1 1 27 27 VAL HG11 H 1 1.194 0.007 . 2 . . . . A 27 VAL HG11 . 36026 1 190 . 1 1 27 27 VAL HG12 H 1 1.194 0.007 . 2 . . . . A 27 VAL HG12 . 36026 1 191 . 1 1 27 27 VAL HG13 H 1 1.194 0.007 . 2 . . . . A 27 VAL HG13 . 36026 1 192 . 1 1 27 27 VAL HG21 H 1 1.149 0.001 . 2 . . . . A 27 VAL HG21 . 36026 1 193 . 1 1 27 27 VAL HG22 H 1 1.149 0.001 . 2 . . . . A 27 VAL HG22 . 36026 1 194 . 1 1 27 27 VAL HG23 H 1 1.149 0.001 . 2 . . . . A 27 VAL HG23 . 36026 1 195 . 1 1 27 27 VAL CG1 C 13 23.925 0.042 . 2 . . . . A 27 VAL CG1 . 36026 1 196 . 1 1 27 27 VAL CG2 C 13 20.369 0.025 . 2 . . . . A 27 VAL CG2 . 36026 1 197 . 1 1 27 27 VAL N N 15 127.250 0.021 . 1 . . . . A 27 VAL N . 36026 1 198 . 1 1 28 28 PRO HA H 1 4.489 0.000 . 1 . . . . A 28 PRO HA . 36026 1 199 . 1 1 28 28 PRO HB2 H 1 1.907 0.001 . 2 . . . . A 28 PRO HB2 . 36026 1 200 . 1 1 28 28 PRO HB3 H 1 2.338 0.010 . 2 . . . . A 28 PRO HB3 . 36026 1 201 . 1 1 29 29 THR H H 1 8.264 0.000 . 1 . . . . A 29 THR H . 36026 1 202 . 1 1 29 29 THR HA H 1 2.766 0.016 . 1 . . . . A 29 THR HA . 36026 1 203 . 1 1 29 29 THR HB H 1 3.702 0.001 . 1 . . . . A 29 THR HB . 36026 1 204 . 1 1 29 29 THR HG21 H 1 0.978 0.005 . 1 . . . . A 29 THR HG21 . 36026 1 205 . 1 1 29 29 THR HG22 H 1 0.978 0.005 . 1 . . . . A 29 THR HG22 . 36026 1 206 . 1 1 29 29 THR HG23 H 1 0.978 0.005 . 1 . . . . A 29 THR HG23 . 36026 1 207 . 1 1 29 29 THR CG2 C 13 22.048 0.028 . 1 . . . . A 29 THR CG2 . 36026 1 208 . 1 1 29 29 THR N N 15 114.850 0.007 . 1 . . . . A 29 THR N . 36026 1 209 . 1 1 30 30 ASN H H 1 8.315 0.004 . 1 . . . . A 30 ASN H . 36026 1 210 . 1 1 30 30 ASN HA H 1 4.377 0.000 . 1 . . . . A 30 ASN HA . 36026 1 211 . 1 1 30 30 ASN HB2 H 1 2.629 0.004 . 2 . . . . A 30 ASN HB2 . 36026 1 212 . 1 1 30 30 ASN HB3 H 1 2.804 0.000 . 2 . . . . A 30 ASN HB3 . 36026 1 213 . 1 1 30 30 ASN N N 15 116.856 0.012 . 1 . . . . A 30 ASN N . 36026 1 214 . 1 1 31 31 LEU H H 1 7.926 0.005 . 1 . . . . A 31 LEU H . 36026 1 215 . 1 1 31 31 LEU HA H 1 4.406 0.006 . 1 . . . . A 31 LEU HA . 36026 1 216 . 1 1 31 31 LEU HB2 H 1 1.706 0.001 . 2 . . . . A 31 LEU HB2 . 36026 1 217 . 1 1 31 31 LEU HB3 H 1 1.571 0.026 . 2 . . . . A 31 LEU HB3 . 36026 1 218 . 1 1 31 31 LEU HD11 H 1 0.738 0.004 . 2 . . . . A 31 LEU HD11 . 36026 1 219 . 1 1 31 31 LEU HD12 H 1 0.738 0.004 . 2 . . . . A 31 LEU HD12 . 36026 1 220 . 1 1 31 31 LEU HD13 H 1 0.738 0.004 . 2 . . . . A 31 LEU HD13 . 36026 1 221 . 1 1 31 31 LEU HD21 H 1 0.907 0.015 . 2 . . . . A 31 LEU HD21 . 36026 1 222 . 1 1 31 31 LEU HD22 H 1 0.907 0.015 . 2 . . . . A 31 LEU HD22 . 36026 1 223 . 1 1 31 31 LEU HD23 H 1 0.907 0.015 . 2 . . . . A 31 LEU HD23 . 36026 1 224 . 1 1 31 31 LEU CD1 C 13 22.669 0.013 . 2 . . . . A 31 LEU CD1 . 36026 1 225 . 1 1 31 31 LEU CD2 C 13 25.499 0.000 . 2 . . . . A 31 LEU CD2 . 36026 1 226 . 1 1 31 31 LEU N N 15 119.010 0.017 . 1 . . . . A 31 LEU N . 36026 1 227 . 1 1 32 32 TYR H H 1 7.317 0.002 . 1 . . . . A 32 TYR H . 36026 1 228 . 1 1 32 32 TYR HA H 1 4.113 0.006 . 1 . . . . A 32 TYR HA . 36026 1 229 . 1 1 32 32 TYR HB2 H 1 2.765 0.007 . 2 . . . . A 32 TYR HB2 . 36026 1 230 . 1 1 32 32 TYR HB3 H 1 3.254 0.012 . 2 . . . . A 32 TYR HB3 . 36026 1 231 . 1 1 32 32 TYR HD1 H 1 6.889 0.004 . 3 . . . . A 32 TYR HD1 . 36026 1 232 . 1 1 32 32 TYR HD2 H 1 6.889 0.004 . 3 . . . . A 32 TYR HD2 . 36026 1 233 . 1 1 32 32 TYR HE1 H 1 6.869 0.000 . 3 . . . . A 32 TYR HE1 . 36026 1 234 . 1 1 32 32 TYR HE2 H 1 6.869 0.000 . 3 . . . . A 32 TYR HE2 . 36026 1 235 . 1 1 32 32 TYR CD1 C 13 131.455 0.011 . 3 . . . . A 32 TYR CD1 . 36026 1 236 . 1 1 32 32 TYR CD2 C 13 131.455 0.011 . 3 . . . . A 32 TYR CD2 . 36026 1 237 . 1 1 32 32 TYR CE1 C 13 118.760 0.000 . 3 . . . . A 32 TYR CE1 . 36026 1 238 . 1 1 32 32 TYR CE2 C 13 118.760 0.000 . 3 . . . . A 32 TYR CE2 . 36026 1 239 . 1 1 32 32 TYR N N 15 120.953 0.009 . 1 . . . . A 32 TYR N . 36026 1 240 . 1 1 33 33 GLY H H 1 8.028 0.004 . 1 . . . . A 33 GLY H . 36026 1 241 . 1 1 33 33 GLY HA2 H 1 2.381 0.002 . 2 . . . . A 33 GLY HA2 . 36026 1 242 . 1 1 33 33 GLY HA3 H 1 4.115 0.001 . 2 . . . . A 33 GLY HA3 . 36026 1 243 . 1 1 33 33 GLY N N 15 112.972 0.018 . 1 . . . . A 33 GLY N . 36026 1 244 . 1 1 34 34 ASP H H 1 7.337 0.002 . 1 . . . . A 34 ASP H . 36026 1 245 . 1 1 34 34 ASP HA H 1 4.855 0.000 . 1 . . . . A 34 ASP HA . 36026 1 246 . 1 1 34 34 ASP HB2 H 1 1.945 0.000 . 2 . . . . A 34 ASP HB2 . 36026 1 247 . 1 1 34 34 ASP HB3 H 1 2.637 0.000 . 2 . . . . A 34 ASP HB3 . 36026 1 248 . 1 1 34 34 ASP N N 15 120.932 0.016 . 1 . . . . A 34 ASP N . 36026 1 249 . 1 1 35 35 PHE HA H 1 4.053 0.003 . 1 . . . . A 35 PHE HA . 36026 1 250 . 1 1 35 35 PHE HB2 H 1 1.898 0.000 . 2 . . . . A 35 PHE HB2 . 36026 1 251 . 1 1 35 35 PHE HD1 H 1 5.460 0.002 . 3 . . . . A 35 PHE HD1 . 36026 1 252 . 1 1 35 35 PHE HD2 H 1 5.460 0.009 . 3 . . . . A 35 PHE HD2 . 36026 1 253 . 1 1 35 35 PHE HE1 H 1 5.970 0.002 . 3 . . . . A 35 PHE HE1 . 36026 1 254 . 1 1 35 35 PHE HE2 H 1 5.970 0.009 . 3 . . . . A 35 PHE HE2 . 36026 1 255 . 1 1 35 35 PHE HZ H 1 6.411 0.000 . 1 . . . . A 35 PHE HZ . 36026 1 256 . 1 1 35 35 PHE CD1 C 13 131.516 0.022 . 3 . . . . A 35 PHE CD1 . 36026 1 257 . 1 1 35 35 PHE CD2 C 13 131.516 0.022 . 3 . . . . A 35 PHE CD2 . 36026 1 258 . 1 1 35 35 PHE CE1 C 13 128.669 0.000 . 3 . . . . A 35 PHE CE1 . 36026 1 259 . 1 1 35 35 PHE CE2 C 13 128.669 0.000 . 3 . . . . A 35 PHE CE2 . 36026 1 260 . 1 1 35 35 PHE CZ C 13 126.538 0.000 . 1 . . . . A 35 PHE CZ . 36026 1 261 . 1 1 36 36 PHE H H 1 8.759 0.001 . 1 . . . . A 36 PHE H . 36026 1 262 . 1 1 36 36 PHE HA H 1 5.372 0.008 . 1 . . . . A 36 PHE HA . 36026 1 263 . 1 1 36 36 PHE HB2 H 1 3.474 0.000 . 2 . . . . A 36 PHE HB2 . 36026 1 264 . 1 1 36 36 PHE HB3 H 1 3.563 0.017 . 2 . . . . A 36 PHE HB3 . 36026 1 265 . 1 1 36 36 PHE HD1 H 1 7.270 0.003 . 3 . . . . A 36 PHE HD1 . 36026 1 266 . 1 1 36 36 PHE HD2 H 1 7.270 0.003 . 3 . . . . A 36 PHE HD2 . 36026 1 267 . 1 1 36 36 PHE CD1 C 13 132.206 0.000 . 3 . . . . A 36 PHE CD1 . 36026 1 268 . 1 1 36 36 PHE CD2 C 13 132.206 0.000 . 3 . . . . A 36 PHE CD2 . 36026 1 269 . 1 1 36 36 PHE N N 15 123.294 0.012 . 1 . . . . A 36 PHE N . 36026 1 270 . 1 1 37 37 THR H H 1 9.172 0.009 . 1 . . . . A 37 THR H . 36026 1 271 . 1 1 37 37 THR HA H 1 4.452 0.008 . 1 . . . . A 37 THR HA . 36026 1 272 . 1 1 37 37 THR HB H 1 4.635 0.025 . 1 . . . . A 37 THR HB . 36026 1 273 . 1 1 37 37 THR HG21 H 1 1.432 0.004 . 1 . . . . A 37 THR HG21 . 36026 1 274 . 1 1 37 37 THR HG22 H 1 1.432 0.004 . 1 . . . . A 37 THR HG22 . 36026 1 275 . 1 1 37 37 THR HG23 H 1 1.432 0.004 . 1 . . . . A 37 THR HG23 . 36026 1 276 . 1 1 37 37 THR CG2 C 13 22.794 0.020 . 1 . . . . A 37 THR CG2 . 36026 1 277 . 1 1 37 37 THR N N 15 114.165 0.013 . 1 . . . . A 37 THR N . 36026 1 278 . 1 1 38 38 GLY H H 1 8.582 0.003 . 1 . . . . A 38 GLY H . 36026 1 279 . 1 1 38 38 GLY HA2 H 1 4.047 0.012 . 2 . . . . A 38 GLY HA2 . 36026 1 280 . 1 1 38 38 GLY HA3 H 1 3.540 0.003 . 2 . . . . A 38 GLY HA3 . 36026 1 281 . 1 1 38 38 GLY N N 15 108.021 0.021 . 1 . . . . A 38 GLY N . 36026 1 282 . 1 1 39 39 ASP H H 1 7.954 0.001 . 1 . . . . A 39 ASP H . 36026 1 283 . 1 1 39 39 ASP HA H 1 5.414 0.002 . 1 . . . . A 39 ASP HA . 36026 1 284 . 1 1 39 39 ASP HB2 H 1 2.662 0.001 . 2 . . . . A 39 ASP HB2 . 36026 1 285 . 1 1 39 39 ASP HB3 H 1 2.979 0.003 . 2 . . . . A 39 ASP HB3 . 36026 1 286 . 1 1 39 39 ASP N N 15 119.810 0.006 . 1 . . . . A 39 ASP N . 36026 1 287 . 1 1 40 40 ALA H H 1 8.096 0.007 . 1 . . . . A 40 ALA H . 36026 1 288 . 1 1 40 40 ALA HA H 1 5.973 0.005 . 1 . . . . A 40 ALA HA . 36026 1 289 . 1 1 40 40 ALA HB1 H 1 1.501 0.009 . 1 . . . . A 40 ALA HB1 . 36026 1 290 . 1 1 40 40 ALA HB2 H 1 1.501 0.009 . 1 . . . . A 40 ALA HB2 . 36026 1 291 . 1 1 40 40 ALA HB3 H 1 1.501 0.009 . 1 . . . . A 40 ALA HB3 . 36026 1 292 . 1 1 40 40 ALA CB C 13 24.044 0.025 . 1 . . . . A 40 ALA CB . 36026 1 293 . 1 1 40 40 ALA N N 15 117.169 0.007 . 1 . . . . A 40 ALA N . 36026 1 294 . 1 1 41 41 TYR H H 1 9.388 0.005 . 1 . . . . A 41 TYR H . 36026 1 295 . 1 1 41 41 TYR HA H 1 5.732 0.006 . 1 . . . . A 41 TYR HA . 36026 1 296 . 1 1 41 41 TYR HB2 H 1 2.923 0.007 . 2 . . . . A 41 TYR HB2 . 36026 1 297 . 1 1 41 41 TYR HB3 H 1 3.244 0.006 . 2 . . . . A 41 TYR HB3 . 36026 1 298 . 1 1 41 41 TYR HD1 H 1 7.305 0.014 . 3 . . . . A 41 TYR HD1 . 36026 1 299 . 1 1 41 41 TYR HD2 H 1 7.305 0.014 . 3 . . . . A 41 TYR HD2 . 36026 1 300 . 1 1 41 41 TYR HE1 H 1 7.252 0.004 . 3 . . . . A 41 TYR HE1 . 36026 1 301 . 1 1 41 41 TYR HE2 H 1 7.252 0.004 . 3 . . . . A 41 TYR HE2 . 36026 1 302 . 1 1 41 41 TYR CD1 C 13 134.030 0.031 . 3 . . . . A 41 TYR CD1 . 36026 1 303 . 1 1 41 41 TYR CD2 C 13 134.030 0.031 . 3 . . . . A 41 TYR CD2 . 36026 1 304 . 1 1 41 41 TYR CE1 C 13 118.516 0.012 . 3 . . . . A 41 TYR CE1 . 36026 1 305 . 1 1 41 41 TYR CE2 C 13 118.516 0.012 . 3 . . . . A 41 TYR CE2 . 36026 1 306 . 1 1 41 41 TYR N N 15 116.184 0.009 . 1 . . . . A 41 TYR N . 36026 1 307 . 1 1 42 42 VAL H H 1 9.702 0.007 . 1 . . . . A 42 VAL H . 36026 1 308 . 1 1 42 42 VAL HA H 1 4.986 0.006 . 1 . . . . A 42 VAL HA . 36026 1 309 . 1 1 42 42 VAL HB H 1 1.998 0.006 . 1 . . . . A 42 VAL HB . 36026 1 310 . 1 1 42 42 VAL HG11 H 1 0.845 0.001 . 2 . . . . A 42 VAL HG11 . 36026 1 311 . 1 1 42 42 VAL HG12 H 1 0.845 0.001 . 2 . . . . A 42 VAL HG12 . 36026 1 312 . 1 1 42 42 VAL HG13 H 1 0.845 0.001 . 2 . . . . A 42 VAL HG13 . 36026 1 313 . 1 1 42 42 VAL HG21 H 1 0.974 0.010 . 2 . . . . A 42 VAL HG21 . 36026 1 314 . 1 1 42 42 VAL HG22 H 1 0.974 0.010 . 2 . . . . A 42 VAL HG22 . 36026 1 315 . 1 1 42 42 VAL HG23 H 1 0.974 0.010 . 2 . . . . A 42 VAL HG23 . 36026 1 316 . 1 1 42 42 VAL CG2 C 13 21.799 0.038 . 2 . . . . A 42 VAL CG2 . 36026 1 317 . 1 1 42 42 VAL N N 15 120.900 0.011 . 1 . . . . A 42 VAL N . 36026 1 318 . 1 1 43 43 ILE H H 1 10.039 0.003 . 1 . . . . A 43 ILE H . 36026 1 319 . 1 1 43 43 ILE HA H 1 5.451 0.011 . 1 . . . . A 43 ILE HA . 36026 1 320 . 1 1 43 43 ILE HB H 1 2.253 0.020 . 1 . . . . A 43 ILE HB . 36026 1 321 . 1 1 43 43 ILE HG12 H 1 2.075 0.000 . 2 . . . . A 43 ILE HG12 . 36026 1 322 . 1 1 43 43 ILE HG13 H 1 1.671 0.000 . 2 . . . . A 43 ILE HG13 . 36026 1 323 . 1 1 43 43 ILE HG21 H 1 0.972 0.005 . 1 . . . . A 43 ILE HG21 . 36026 1 324 . 1 1 43 43 ILE HG22 H 1 0.972 0.005 . 1 . . . . A 43 ILE HG22 . 36026 1 325 . 1 1 43 43 ILE HG23 H 1 0.972 0.005 . 1 . . . . A 43 ILE HG23 . 36026 1 326 . 1 1 43 43 ILE HD11 H 1 1.325 0.008 . 1 . . . . A 43 ILE HD11 . 36026 1 327 . 1 1 43 43 ILE HD12 H 1 1.325 0.008 . 1 . . . . A 43 ILE HD12 . 36026 1 328 . 1 1 43 43 ILE HD13 H 1 1.325 0.008 . 1 . . . . A 43 ILE HD13 . 36026 1 329 . 1 1 43 43 ILE CG2 C 13 22.750 0.015 . 1 . . . . A 43 ILE CG2 . 36026 1 330 . 1 1 43 43 ILE CD1 C 13 18.897 0.016 . 1 . . . . A 43 ILE CD1 . 36026 1 331 . 1 1 43 43 ILE N N 15 128.220 0.019 . 1 . . . . A 43 ILE N . 36026 1 332 . 1 1 44 44 LEU H H 1 9.641 0.001 . 1 . . . . A 44 LEU H . 36026 1 333 . 1 1 44 44 LEU HA H 1 5.691 0.011 . 1 . . . . A 44 LEU HA . 36026 1 334 . 1 1 44 44 LEU HB2 H 1 1.446 0.012 . 2 . . . . A 44 LEU HB2 . 36026 1 335 . 1 1 44 44 LEU HB3 H 1 2.258 0.001 . 2 . . . . A 44 LEU HB3 . 36026 1 336 . 1 1 44 44 LEU HG H 1 1.723 0.000 . 1 . . . . A 44 LEU HG . 36026 1 337 . 1 1 44 44 LEU HD11 H 1 0.948 0.019 . 2 . . . . A 44 LEU HD11 . 36026 1 338 . 1 1 44 44 LEU HD12 H 1 0.948 0.019 . 2 . . . . A 44 LEU HD12 . 36026 1 339 . 1 1 44 44 LEU HD13 H 1 0.948 0.019 . 2 . . . . A 44 LEU HD13 . 36026 1 340 . 1 1 44 44 LEU HD21 H 1 0.990 0.005 . 2 . . . . A 44 LEU HD21 . 36026 1 341 . 1 1 44 44 LEU HD22 H 1 0.990 0.005 . 2 . . . . A 44 LEU HD22 . 36026 1 342 . 1 1 44 44 LEU HD23 H 1 0.990 0.005 . 2 . . . . A 44 LEU HD23 . 36026 1 343 . 1 1 44 44 LEU CG C 13 27.641 0.000 . 1 . . . . A 44 LEU CG . 36026 1 344 . 1 1 44 44 LEU CD1 C 13 23.236 0.030 . 2 . . . . A 44 LEU CD1 . 36026 1 345 . 1 1 44 44 LEU CD2 C 13 27.384 0.015 . 2 . . . . A 44 LEU CD2 . 36026 1 346 . 1 1 44 44 LEU N N 15 127.572 0.012 . 1 . . . . A 44 LEU N . 36026 1 347 . 1 1 45 45 LYS H H 1 9.767 0.001 . 1 . . . . A 45 LYS H . 36026 1 348 . 1 1 45 45 LYS HA H 1 5.042 0.004 . 1 . . . . A 45 LYS HA . 36026 1 349 . 1 1 45 45 LYS HB2 H 1 2.247 0.000 . 2 . . . . A 45 LYS HB2 . 36026 1 350 . 1 1 45 45 LYS HB3 H 1 0.939 0.008 . 2 . . . . A 45 LYS HB3 . 36026 1 351 . 1 1 45 45 LYS HG2 H 1 1.219 0.000 . 2 . . . . A 45 LYS HG2 . 36026 1 352 . 1 1 45 45 LYS HG3 H 1 1.358 0.482 . 2 . . . . A 45 LYS HG3 . 36026 1 353 . 1 1 45 45 LYS HE2 H 1 2.813 0.000 . 2 . . . . A 45 LYS HE2 . 36026 1 354 . 1 1 45 45 LYS N N 15 134.436 0.016 . 1 . . . . A 45 LYS N . 36026 1 355 . 1 1 46 46 THR H H 1 9.265 0.002 . 1 . . . . A 46 THR H . 36026 1 356 . 1 1 46 46 THR HA H 1 5.161 0.008 . 1 . . . . A 46 THR HA . 36026 1 357 . 1 1 46 46 THR HB H 1 4.146 0.001 . 1 . . . . A 46 THR HB . 36026 1 358 . 1 1 46 46 THR HG21 H 1 0.836 0.007 . 1 . . . . A 46 THR HG21 . 36026 1 359 . 1 1 46 46 THR HG22 H 1 0.836 0.007 . 1 . . . . A 46 THR HG22 . 36026 1 360 . 1 1 46 46 THR HG23 H 1 0.836 0.007 . 1 . . . . A 46 THR HG23 . 36026 1 361 . 1 1 46 46 THR CG2 C 13 23.862 0.081 . 1 . . . . A 46 THR CG2 . 36026 1 362 . 1 1 46 46 THR N N 15 126.696 0.012 . 1 . . . . A 46 THR N . 36026 1 363 . 1 1 47 47 VAL H H 1 9.113 0.003 . 1 . . . . A 47 VAL H . 36026 1 364 . 1 1 47 47 VAL HA H 1 4.319 0.003 . 1 . . . . A 47 VAL HA . 36026 1 365 . 1 1 47 47 VAL HB H 1 1.873 0.002 . 1 . . . . A 47 VAL HB . 36026 1 366 . 1 1 47 47 VAL HG11 H 1 0.844 0.000 . 2 . . . . A 47 VAL HG11 . 36026 1 367 . 1 1 47 47 VAL HG12 H 1 0.844 0.000 . 2 . . . . A 47 VAL HG12 . 36026 1 368 . 1 1 47 47 VAL HG13 H 1 0.844 0.000 . 2 . . . . A 47 VAL HG13 . 36026 1 369 . 1 1 47 47 VAL HG21 H 1 0.826 0.002 . 2 . . . . A 47 VAL HG21 . 36026 1 370 . 1 1 47 47 VAL HG22 H 1 0.826 0.002 . 2 . . . . A 47 VAL HG22 . 36026 1 371 . 1 1 47 47 VAL HG23 H 1 0.826 0.002 . 2 . . . . A 47 VAL HG23 . 36026 1 372 . 1 1 47 47 VAL CG1 C 13 21.517 0.000 . 2 . . . . A 47 VAL CG1 . 36026 1 373 . 1 1 47 47 VAL CG2 C 13 21.056 0.000 . 2 . . . . A 47 VAL CG2 . 36026 1 374 . 1 1 47 47 VAL N N 15 127.223 0.008 . 1 . . . . A 47 VAL N . 36026 1 375 . 1 1 48 48 GLN H H 1 8.822 0.000 . 1 . . . . A 48 GLN H . 36026 1 376 . 1 1 48 48 GLN HA H 1 4.714 0.018 . 1 . . . . A 48 GLN HA . 36026 1 377 . 1 1 48 48 GLN HB2 H 1 1.572 0.003 . 2 . . . . A 48 GLN HB2 . 36026 1 378 . 1 1 48 48 GLN HB3 H 1 2.014 0.000 . 2 . . . . A 48 GLN HB3 . 36026 1 379 . 1 1 48 48 GLN HG2 H 1 1.908 0.000 . 2 . . . . A 48 GLN HG2 . 36026 1 380 . 1 1 48 48 GLN HG3 H 1 2.395 0.005 . 2 . . . . A 48 GLN HG3 . 36026 1 381 . 1 1 48 48 GLN N N 15 125.129 0.010 . 1 . . . . A 48 GLN N . 36026 1 382 . 1 1 49 49 LEU H H 1 8.828 0.001 . 1 . . . . A 49 LEU H . 36026 1 383 . 1 1 49 49 LEU HA H 1 4.466 0.000 . 1 . . . . A 49 LEU HA . 36026 1 384 . 1 1 49 49 LEU HB2 H 1 1.559 0.002 . 2 . . . . A 49 LEU HB2 . 36026 1 385 . 1 1 49 49 LEU HB3 H 1 1.918 0.005 . 2 . . . . A 49 LEU HB3 . 36026 1 386 . 1 1 49 49 LEU HG H 1 1.477 0.019 . 1 . . . . A 49 LEU HG . 36026 1 387 . 1 1 49 49 LEU HD11 H 1 0.803 0.012 . 2 . . . . A 49 LEU HD11 . 36026 1 388 . 1 1 49 49 LEU HD12 H 1 0.803 0.012 . 2 . . . . A 49 LEU HD12 . 36026 1 389 . 1 1 49 49 LEU HD13 H 1 0.803 0.012 . 2 . . . . A 49 LEU HD13 . 36026 1 390 . 1 1 49 49 LEU HD21 H 1 0.765 0.015 . 2 . . . . A 49 LEU HD21 . 36026 1 391 . 1 1 49 49 LEU HD22 H 1 0.765 0.015 . 2 . . . . A 49 LEU HD22 . 36026 1 392 . 1 1 49 49 LEU HD23 H 1 0.765 0.015 . 2 . . . . A 49 LEU HD23 . 36026 1 393 . 1 1 49 49 LEU CG C 13 26.994 0.000 . 1 . . . . A 49 LEU CG . 36026 1 394 . 1 1 49 49 LEU CD1 C 13 25.320 0.000 . 2 . . . . A 49 LEU CD1 . 36026 1 395 . 1 1 49 49 LEU CD2 C 13 21.841 0.000 . 2 . . . . A 49 LEU CD2 . 36026 1 396 . 1 1 49 49 LEU N N 15 128.108 0.019 . 1 . . . . A 49 LEU N . 36026 1 397 . 1 1 50 50 ARG H H 1 8.703 0.001 . 1 . . . . A 50 ARG H . 36026 1 398 . 1 1 50 50 ARG HA H 1 4.030 0.004 . 1 . . . . A 50 ARG HA . 36026 1 399 . 1 1 50 50 ARG HB2 H 1 1.847 0.010 . 2 . . . . A 50 ARG HB2 . 36026 1 400 . 1 1 50 50 ARG HG2 H 1 1.580 0.004 . 2 . . . . A 50 ARG HG2 . 36026 1 401 . 1 1 50 50 ARG N N 15 121.565 0.006 . 1 . . . . A 50 ARG N . 36026 1 402 . 1 1 51 51 ASN H H 1 7.730 0.003 . 1 . . . . A 51 ASN H . 36026 1 403 . 1 1 51 51 ASN HA H 1 4.486 0.004 . 1 . . . . A 51 ASN HA . 36026 1 404 . 1 1 51 51 ASN HB2 H 1 2.780 0.008 . 2 . . . . A 51 ASN HB2 . 36026 1 405 . 1 1 51 51 ASN HB3 H 1 3.178 0.015 . 2 . . . . A 51 ASN HB3 . 36026 1 406 . 1 1 51 51 ASN N N 15 114.063 0.008 . 1 . . . . A 51 ASN N . 36026 1 407 . 1 1 52 52 GLY H H 1 8.047 0.006 . 1 . . . . A 52 GLY H . 36026 1 408 . 1 1 52 52 GLY HA2 H 1 4.340 0.006 . 2 . . . . A 52 GLY HA2 . 36026 1 409 . 1 1 52 52 GLY HA3 H 1 3.516 0.003 . 2 . . . . A 52 GLY HA3 . 36026 1 410 . 1 1 52 52 GLY N N 15 107.733 0.020 . 1 . . . . A 52 GLY N . 36026 1 411 . 1 1 53 53 ASN H H 1 7.991 0.001 . 1 . . . . A 53 ASN H . 36026 1 412 . 1 1 53 53 ASN HA H 1 4.631 0.004 . 1 . . . . A 53 ASN HA . 36026 1 413 . 1 1 53 53 ASN HB2 H 1 2.699 0.001 . 2 . . . . A 53 ASN HB2 . 36026 1 414 . 1 1 53 53 ASN HB3 H 1 2.843 0.003 . 2 . . . . A 53 ASN HB3 . 36026 1 415 . 1 1 53 53 ASN HD21 H 1 6.949 0.000 . 2 . . . . A 53 ASN HD21 . 36026 1 416 . 1 1 53 53 ASN N N 15 119.831 0.006 . 1 . . . . A 53 ASN N . 36026 1 417 . 1 1 54 54 LEU H H 1 8.236 0.004 . 1 . . . . A 54 LEU H . 36026 1 418 . 1 1 54 54 LEU HA H 1 4.967 0.003 . 1 . . . . A 54 LEU HA . 36026 1 419 . 1 1 54 54 LEU HB2 H 1 0.649 0.007 . 2 . . . . A 54 LEU HB2 . 36026 1 420 . 1 1 54 54 LEU HB3 H 1 1.432 0.000 . 2 . . . . A 54 LEU HB3 . 36026 1 421 . 1 1 54 54 LEU HG H 1 1.631 0.004 . 1 . . . . A 54 LEU HG . 36026 1 422 . 1 1 54 54 LEU HD11 H 1 0.786 0.011 . 2 . . . . A 54 LEU HD11 . 36026 1 423 . 1 1 54 54 LEU HD12 H 1 0.786 0.011 . 2 . . . . A 54 LEU HD12 . 36026 1 424 . 1 1 54 54 LEU HD13 H 1 0.786 0.011 . 2 . . . . A 54 LEU HD13 . 36026 1 425 . 1 1 54 54 LEU HD21 H 1 0.537 0.006 . 2 . . . . A 54 LEU HD21 . 36026 1 426 . 1 1 54 54 LEU HD22 H 1 0.537 0.006 . 2 . . . . A 54 LEU HD22 . 36026 1 427 . 1 1 54 54 LEU HD23 H 1 0.537 0.006 . 2 . . . . A 54 LEU HD23 . 36026 1 428 . 1 1 54 54 LEU CD1 C 13 25.357 0.010 . 2 . . . . A 54 LEU CD1 . 36026 1 429 . 1 1 54 54 LEU CD2 C 13 22.479 0.037 . 2 . . . . A 54 LEU CD2 . 36026 1 430 . 1 1 54 54 LEU N N 15 119.179 0.005 . 1 . . . . A 54 LEU N . 36026 1 431 . 1 1 55 55 GLN H H 1 8.868 0.003 . 1 . . . . A 55 GLN H . 36026 1 432 . 1 1 55 55 GLN HA H 1 4.370 0.001 . 1 . . . . A 55 GLN HA . 36026 1 433 . 1 1 55 55 GLN HB2 H 1 1.795 0.005 . 2 . . . . A 55 GLN HB2 . 36026 1 434 . 1 1 55 55 GLN HG2 H 1 2.263 0.003 . 2 . . . . A 55 GLN HG2 . 36026 1 435 . 1 1 55 55 GLN N N 15 122.436 0.008 . 1 . . . . A 55 GLN N . 36026 1 436 . 1 1 56 56 TYR H H 1 8.636 0.001 . 1 . . . . A 56 TYR H . 36026 1 437 . 1 1 56 56 TYR HA H 1 5.714 0.009 . 1 . . . . A 56 TYR HA . 36026 1 438 . 1 1 56 56 TYR HB2 H 1 2.638 0.005 . 2 . . . . A 56 TYR HB2 . 36026 1 439 . 1 1 56 56 TYR HB3 H 1 2.875 0.011 . 2 . . . . A 56 TYR HB3 . 36026 1 440 . 1 1 56 56 TYR HD1 H 1 7.094 0.006 . 3 . . . . A 56 TYR HD1 . 36026 1 441 . 1 1 56 56 TYR HD2 H 1 7.094 0.006 . 3 . . . . A 56 TYR HD2 . 36026 1 442 . 1 1 56 56 TYR HE1 H 1 6.858 0.011 . 3 . . . . A 56 TYR HE1 . 36026 1 443 . 1 1 56 56 TYR HE2 H 1 6.858 0.011 . 3 . . . . A 56 TYR HE2 . 36026 1 444 . 1 1 56 56 TYR CD1 C 13 133.617 0.146 . 3 . . . . A 56 TYR CD1 . 36026 1 445 . 1 1 56 56 TYR CD2 C 13 133.617 0.146 . 3 . . . . A 56 TYR CD2 . 36026 1 446 . 1 1 56 56 TYR CE1 C 13 118.451 0.000 . 3 . . . . A 56 TYR CE1 . 36026 1 447 . 1 1 56 56 TYR CE2 C 13 118.451 0.000 . 3 . . . . A 56 TYR CE2 . 36026 1 448 . 1 1 56 56 TYR N N 15 122.642 0.009 . 1 . . . . A 56 TYR N . 36026 1 449 . 1 1 57 57 ASP H H 1 9.147 0.003 . 1 . . . . A 57 ASP H . 36026 1 450 . 1 1 57 57 ASP HA H 1 5.456 0.004 . 1 . . . . A 57 ASP HA . 36026 1 451 . 1 1 57 57 ASP HB2 H 1 2.808 0.003 . 2 . . . . A 57 ASP HB2 . 36026 1 452 . 1 1 57 57 ASP N N 15 123.157 0.008 . 1 . . . . A 57 ASP N . 36026 1 453 . 1 1 58 58 LEU H H 1 9.333 0.003 . 1 . . . . A 58 LEU H . 36026 1 454 . 1 1 58 58 LEU HA H 1 5.532 0.011 . 1 . . . . A 58 LEU HA . 36026 1 455 . 1 1 58 58 LEU HB2 H 1 1.221 0.020 . 2 . . . . A 58 LEU HB2 . 36026 1 456 . 1 1 58 58 LEU HB3 H 1 1.636 0.007 . 2 . . . . A 58 LEU HB3 . 36026 1 457 . 1 1 58 58 LEU HD11 H 1 0.917 0.004 . 2 . . . . A 58 LEU HD11 . 36026 1 458 . 1 1 58 58 LEU HD12 H 1 0.917 0.004 . 2 . . . . A 58 LEU HD12 . 36026 1 459 . 1 1 58 58 LEU HD13 H 1 0.917 0.004 . 2 . . . . A 58 LEU HD13 . 36026 1 460 . 1 1 58 58 LEU HD21 H 1 0.895 0.002 . 2 . . . . A 58 LEU HD21 . 36026 1 461 . 1 1 58 58 LEU HD22 H 1 0.895 0.002 . 2 . . . . A 58 LEU HD22 . 36026 1 462 . 1 1 58 58 LEU HD23 H 1 0.895 0.002 . 2 . . . . A 58 LEU HD23 . 36026 1 463 . 1 1 58 58 LEU CD1 C 13 25.098 0.020 . 2 . . . . A 58 LEU CD1 . 36026 1 464 . 1 1 58 58 LEU CD2 C 13 27.137 0.037 . 2 . . . . A 58 LEU CD2 . 36026 1 465 . 1 1 58 58 LEU N N 15 127.067 0.019 . 1 . . . . A 58 LEU N . 36026 1 466 . 1 1 59 59 HIS H H 1 10.432 0.003 . 1 . . . . A 59 HIS H . 36026 1 467 . 1 1 59 59 HIS HA H 1 6.118 0.007 . 1 . . . . A 59 HIS HA . 36026 1 468 . 1 1 59 59 HIS HB2 H 1 3.088 0.001 . 2 . . . . A 59 HIS HB2 . 36026 1 469 . 1 1 59 59 HIS HB3 H 1 3.462 0.012 . 2 . . . . A 59 HIS HB3 . 36026 1 470 . 1 1 59 59 HIS HD2 H 1 7.187 0.000 . 1 . . . . A 59 HIS HD2 . 36026 1 471 . 1 1 59 59 HIS N N 15 124.222 0.012 . 1 . . . . A 59 HIS N . 36026 1 472 . 1 1 60 60 TYR H H 1 8.641 0.004 . 1 . . . . A 60 TYR H . 36026 1 473 . 1 1 60 60 TYR HA H 1 6.041 0.011 . 1 . . . . A 60 TYR HA . 36026 1 474 . 1 1 60 60 TYR HB2 H 1 2.923 0.007 . 2 . . . . A 60 TYR HB2 . 36026 1 475 . 1 1 60 60 TYR HB3 H 1 3.443 0.000 . 2 . . . . A 60 TYR HB3 . 36026 1 476 . 1 1 60 60 TYR HD1 H 1 7.009 0.003 . 3 . . . . A 60 TYR HD1 . 36026 1 477 . 1 1 60 60 TYR HE1 H 1 6.749 0.010 . 3 . . . . A 60 TYR HE1 . 36026 1 478 . 1 1 60 60 TYR CD1 C 13 133.961 0.053 . 3 . . . . A 60 TYR CD1 . 36026 1 479 . 1 1 60 60 TYR CE1 C 13 116.844 0.000 . 3 . . . . A 60 TYR CE1 . 36026 1 480 . 1 1 60 60 TYR N N 15 120.062 0.018 . 1 . . . . A 60 TYR N . 36026 1 481 . 1 1 61 61 TRP H H 1 9.411 0.006 . 1 . . . . A 61 TRP H . 36026 1 482 . 1 1 61 61 TRP HA H 1 5.357 0.002 . 1 . . . . A 61 TRP HA . 36026 1 483 . 1 1 61 61 TRP HB2 H 1 3.029 0.009 . 2 . . . . A 61 TRP HB2 . 36026 1 484 . 1 1 61 61 TRP HB3 H 1 2.290 0.014 . 2 . . . . A 61 TRP HB3 . 36026 1 485 . 1 1 61 61 TRP HD1 H 1 6.098 0.006 . 1 . . . . A 61 TRP HD1 . 36026 1 486 . 1 1 61 61 TRP HE1 H 1 11.235 0.002 . 1 . . . . A 61 TRP HE1 . 36026 1 487 . 1 1 61 61 TRP HE3 H 1 7.765 0.000 . 1 . . . . A 61 TRP HE3 . 36026 1 488 . 1 1 61 61 TRP HZ2 H 1 7.058 0.000 . 1 . . . . A 61 TRP HZ2 . 36026 1 489 . 1 1 61 61 TRP CD1 C 13 126.370 0.000 . 1 . . . . A 61 TRP CD1 . 36026 1 490 . 1 1 61 61 TRP CE3 C 13 122.076 0.000 . 1 . . . . A 61 TRP CE3 . 36026 1 491 . 1 1 61 61 TRP CZ2 C 13 112.380 0.000 . 1 . . . . A 61 TRP CZ2 . 36026 1 492 . 1 1 61 61 TRP N N 15 124.645 0.012 . 1 . . . . A 61 TRP N . 36026 1 493 . 1 1 61 61 TRP NE1 N 15 129.133 0.016 . 1 . . . . A 61 TRP NE1 . 36026 1 494 . 1 1 62 62 LEU H H 1 7.739 0.010 . 1 . . . . A 62 LEU H . 36026 1 495 . 1 1 62 62 LEU HA H 1 4.620 0.005 . 1 . . . . A 62 LEU HA . 36026 1 496 . 1 1 62 62 LEU HB2 H 1 1.183 0.003 . 2 . . . . A 62 LEU HB2 . 36026 1 497 . 1 1 62 62 LEU HB3 H 1 1.668 0.011 . 2 . . . . A 62 LEU HB3 . 36026 1 498 . 1 1 62 62 LEU HG H 1 1.697 0.000 . 1 . . . . A 62 LEU HG . 36026 1 499 . 1 1 62 62 LEU HD11 H 1 0.872 0.010 . 2 . . . . A 62 LEU HD11 . 36026 1 500 . 1 1 62 62 LEU HD12 H 1 0.872 0.010 . 2 . . . . A 62 LEU HD12 . 36026 1 501 . 1 1 62 62 LEU HD13 H 1 0.872 0.010 . 2 . . . . A 62 LEU HD13 . 36026 1 502 . 1 1 62 62 LEU HD21 H 1 1.019 0.012 . 2 . . . . A 62 LEU HD21 . 36026 1 503 . 1 1 62 62 LEU HD22 H 1 1.019 0.012 . 2 . . . . A 62 LEU HD22 . 36026 1 504 . 1 1 62 62 LEU HD23 H 1 1.019 0.012 . 2 . . . . A 62 LEU HD23 . 36026 1 505 . 1 1 62 62 LEU CD1 C 13 25.507 0.000 . 2 . . . . A 62 LEU CD1 . 36026 1 506 . 1 1 62 62 LEU CD2 C 13 24.511 0.013 . 2 . . . . A 62 LEU CD2 . 36026 1 507 . 1 1 62 62 LEU N N 15 125.057 0.008 . 1 . . . . A 62 LEU N . 36026 1 508 . 1 1 63 63 GLY H H 1 7.463 0.002 . 1 . . . . A 63 GLY H . 36026 1 509 . 1 1 63 63 GLY HA2 H 1 4.062 0.021 . 2 . . . . A 63 GLY HA2 . 36026 1 510 . 1 1 63 63 GLY HA3 H 1 3.615 0.016 . 2 . . . . A 63 GLY HA3 . 36026 1 511 . 1 1 63 63 GLY N N 15 112.834 0.015 . 1 . . . . A 63 GLY N . 36026 1 512 . 1 1 64 64 ASN H H 1 8.919 0.003 . 1 . . . . A 64 ASN H . 36026 1 513 . 1 1 64 64 ASN HA H 1 4.300 0.024 . 1 . . . . A 64 ASN HA . 36026 1 514 . 1 1 64 64 ASN HB3 H 1 2.652 0.006 . 2 . . . . A 64 ASN HB3 . 36026 1 515 . 1 1 64 64 ASN HD22 H 1 7.450 0.000 . 2 . . . . A 64 ASN HD22 . 36026 1 516 . 1 1 64 64 ASN N N 15 120.454 0.013 . 1 . . . . A 64 ASN N . 36026 1 517 . 1 1 64 64 ASN ND2 N 15 109.860 0.000 . 1 . . . . A 64 ASN ND2 . 36026 1 518 . 1 1 65 65 GLU H H 1 8.122 0.001 . 1 . . . . A 65 GLU H . 36026 1 519 . 1 1 65 65 GLU HA H 1 4.542 0.002 . 1 . . . . A 65 GLU HA . 36026 1 520 . 1 1 65 65 GLU HB2 H 1 1.476 0.003 . 2 . . . . A 65 GLU HB2 . 36026 1 521 . 1 1 65 65 GLU HB3 H 1 2.338 0.002 . 2 . . . . A 65 GLU HB3 . 36026 1 522 . 1 1 65 65 GLU HG3 H 1 2.149 0.002 . 2 . . . . A 65 GLU HG3 . 36026 1 523 . 1 1 65 65 GLU N N 15 115.897 0.006 . 1 . . . . A 65 GLU N . 36026 1 524 . 1 1 66 66 CYS H H 1 7.413 0.007 . 1 . . . . A 66 CYS H . 36026 1 525 . 1 1 66 66 CYS HA H 1 4.471 0.000 . 1 . . . . A 66 CYS HA . 36026 1 526 . 1 1 66 66 CYS HB2 H 1 2.630 0.004 . 2 . . . . A 66 CYS HB2 . 36026 1 527 . 1 1 66 66 CYS HB3 H 1 2.812 0.011 . 2 . . . . A 66 CYS HB3 . 36026 1 528 . 1 1 66 66 CYS N N 15 121.532 0.009 . 1 . . . . A 66 CYS N . 36026 1 529 . 1 1 67 67 SER H H 1 8.981 0.012 . 1 . . . . A 67 SER H . 36026 1 530 . 1 1 67 67 SER HA H 1 4.488 0.000 . 1 . . . . A 67 SER HA . 36026 1 531 . 1 1 67 67 SER HB2 H 1 4.266 0.000 . 2 . . . . A 67 SER HB2 . 36026 1 532 . 1 1 67 67 SER HB3 H 1 4.101 0.010 . 2 . . . . A 67 SER HB3 . 36026 1 533 . 1 1 67 67 SER N N 15 124.031 0.013 . 1 . . . . A 67 SER N . 36026 1 534 . 1 1 68 68 GLN H H 1 9.089 0.001 . 1 . . . . A 68 GLN H . 36026 1 535 . 1 1 68 68 GLN HA H 1 4.376 0.015 . 1 . . . . A 68 GLN HA . 36026 1 536 . 1 1 68 68 GLN HB2 H 1 2.079 0.002 . 2 . . . . A 68 GLN HB2 . 36026 1 537 . 1 1 68 68 GLN HG2 H 1 2.417 0.000 . 2 . . . . A 68 GLN HG2 . 36026 1 538 . 1 1 68 68 GLN N N 15 122.222 0.007 . 1 . . . . A 68 GLN N . 36026 1 539 . 1 1 69 69 ASP H H 1 8.549 0.002 . 1 . . . . A 69 ASP H . 36026 1 540 . 1 1 69 69 ASP HA H 1 4.352 0.002 . 1 . . . . A 69 ASP HA . 36026 1 541 . 1 1 69 69 ASP HB3 H 1 2.590 0.006 . 2 . . . . A 69 ASP HB3 . 36026 1 542 . 1 1 69 69 ASP N N 15 119.152 0.007 . 1 . . . . A 69 ASP N . 36026 1 543 . 1 1 70 70 GLU H H 1 7.623 0.002 . 1 . . . . A 70 GLU H . 36026 1 544 . 1 1 70 70 GLU HA H 1 4.065 0.021 . 1 . . . . A 70 GLU HA . 36026 1 545 . 1 1 70 70 GLU HB2 H 1 1.910 0.006 . 2 . . . . A 70 GLU HB2 . 36026 1 546 . 1 1 70 70 GLU HB3 H 1 1.716 0.005 . 2 . . . . A 70 GLU HB3 . 36026 1 547 . 1 1 70 70 GLU HG2 H 1 2.095 0.002 . 2 . . . . A 70 GLU HG2 . 36026 1 548 . 1 1 70 70 GLU HG3 H 1 2.438 0.172 . 2 . . . . A 70 GLU HG3 . 36026 1 549 . 1 1 70 70 GLU N N 15 121.779 0.012 . 1 . . . . A 70 GLU N . 36026 1 550 . 1 1 71 71 SER H H 1 8.416 0.003 . 1 . . . . A 71 SER H . 36026 1 551 . 1 1 71 71 SER HA H 1 4.029 0.031 . 1 . . . . A 71 SER HA . 36026 1 552 . 1 1 71 71 SER HB2 H 1 3.898 0.010 . 2 . . . . A 71 SER HB2 . 36026 1 553 . 1 1 71 71 SER HB3 H 1 3.689 0.008 . 2 . . . . A 71 SER HB3 . 36026 1 554 . 1 1 71 71 SER N N 15 115.740 0.017 . 1 . . . . A 71 SER N . 36026 1 555 . 1 1 72 72 GLY H H 1 8.335 0.012 . 1 . . . . A 72 GLY H . 36026 1 556 . 1 1 72 72 GLY HA2 H 1 3.736 0.015 . 2 . . . . A 72 GLY HA2 . 36026 1 557 . 1 1 72 72 GLY HA3 H 1 3.853 0.011 . 2 . . . . A 72 GLY HA3 . 36026 1 558 . 1 1 72 72 GLY N N 15 110.730 0.007 . 1 . . . . A 72 GLY N . 36026 1 559 . 1 1 73 73 ALA H H 1 7.662 0.002 . 1 . . . . A 73 ALA H . 36026 1 560 . 1 1 73 73 ALA HA H 1 3.855 0.006 . 1 . . . . A 73 ALA HA . 36026 1 561 . 1 1 73 73 ALA HB1 H 1 1.311 0.009 . 1 . . . . A 73 ALA HB1 . 36026 1 562 . 1 1 73 73 ALA HB2 H 1 1.311 0.009 . 1 . . . . A 73 ALA HB2 . 36026 1 563 . 1 1 73 73 ALA HB3 H 1 1.311 0.009 . 1 . . . . A 73 ALA HB3 . 36026 1 564 . 1 1 73 73 ALA CB C 13 18.075 0.027 . 1 . . . . A 73 ALA CB . 36026 1 565 . 1 1 73 73 ALA N N 15 123.848 0.008 . 1 . . . . A 73 ALA N . 36026 1 566 . 1 1 74 74 ALA H H 1 7.952 0.001 . 1 . . . . A 74 ALA H . 36026 1 567 . 1 1 74 74 ALA HA H 1 3.806 0.011 . 1 . . . . A 74 ALA HA . 36026 1 568 . 1 1 74 74 ALA HB1 H 1 1.456 0.013 . 1 . . . . A 74 ALA HB1 . 36026 1 569 . 1 1 74 74 ALA HB2 H 1 1.456 0.013 . 1 . . . . A 74 ALA HB2 . 36026 1 570 . 1 1 74 74 ALA HB3 H 1 1.456 0.013 . 1 . . . . A 74 ALA HB3 . 36026 1 571 . 1 1 74 74 ALA CB C 13 18.835 0.021 . 1 . . . . A 74 ALA CB . 36026 1 572 . 1 1 74 74 ALA N N 15 119.247 0.011 . 1 . . . . A 74 ALA N . 36026 1 573 . 1 1 75 75 ALA H H 1 7.244 0.002 . 1 . . . . A 75 ALA H . 36026 1 574 . 1 1 75 75 ALA HA H 1 3.077 0.003 . 1 . . . . A 75 ALA HA . 36026 1 575 . 1 1 75 75 ALA HB1 H 1 1.268 0.014 . 1 . . . . A 75 ALA HB1 . 36026 1 576 . 1 1 75 75 ALA HB2 H 1 1.268 0.014 . 1 . . . . A 75 ALA HB2 . 36026 1 577 . 1 1 75 75 ALA HB3 H 1 1.268 0.014 . 1 . . . . A 75 ALA HB3 . 36026 1 578 . 1 1 75 75 ALA CB C 13 17.852 0.023 . 1 . . . . A 75 ALA CB . 36026 1 579 . 1 1 75 75 ALA N N 15 120.617 0.007 . 1 . . . . A 75 ALA N . 36026 1 580 . 1 1 76 76 ILE H H 1 7.579 0.002 . 1 . . . . A 76 ILE H . 36026 1 581 . 1 1 76 76 ILE HA H 1 3.658 0.005 . 1 . . . . A 76 ILE HA . 36026 1 582 . 1 1 76 76 ILE HB H 1 1.661 0.009 . 1 . . . . A 76 ILE HB . 36026 1 583 . 1 1 76 76 ILE HG12 H 1 1.484 0.007 . 2 . . . . A 76 ILE HG12 . 36026 1 584 . 1 1 76 76 ILE HG13 H 1 1.056 0.006 . 2 . . . . A 76 ILE HG13 . 36026 1 585 . 1 1 76 76 ILE HG21 H 1 0.682 0.003 . 1 . . . . A 76 ILE HG21 . 36026 1 586 . 1 1 76 76 ILE HG22 H 1 0.682 0.003 . 1 . . . . A 76 ILE HG22 . 36026 1 587 . 1 1 76 76 ILE HG23 H 1 0.682 0.003 . 1 . . . . A 76 ILE HG23 . 36026 1 588 . 1 1 76 76 ILE HD11 H 1 0.684 0.002 . 1 . . . . A 76 ILE HD11 . 36026 1 589 . 1 1 76 76 ILE HD12 H 1 0.684 0.002 . 1 . . . . A 76 ILE HD12 . 36026 1 590 . 1 1 76 76 ILE HD13 H 1 0.684 0.002 . 1 . . . . A 76 ILE HD13 . 36026 1 591 . 1 1 76 76 ILE CG2 C 13 17.091 0.025 . 1 . . . . A 76 ILE CG2 . 36026 1 592 . 1 1 76 76 ILE CD1 C 13 12.466 0.019 . 1 . . . . A 76 ILE CD1 . 36026 1 593 . 1 1 76 76 ILE N N 15 119.580 0.006 . 1 . . . . A 76 ILE N . 36026 1 594 . 1 1 77 77 PHE H H 1 8.733 0.001 . 1 . . . . A 77 PHE H . 36026 1 595 . 1 1 77 77 PHE HA H 1 4.406 0.005 . 1 . . . . A 77 PHE HA . 36026 1 596 . 1 1 77 77 PHE HB2 H 1 2.908 0.008 . 2 . . . . A 77 PHE HB2 . 36026 1 597 . 1 1 77 77 PHE HD1 H 1 7.016 0.010 . 3 . . . . A 77 PHE HD1 . 36026 1 598 . 1 1 77 77 PHE CD1 C 13 130.701 0.053 . 3 . . . . A 77 PHE CD1 . 36026 1 599 . 1 1 77 77 PHE N N 15 119.027 0.004 . 1 . . . . A 77 PHE N . 36026 1 600 . 1 1 78 78 THR H H 1 7.705 0.001 . 1 . . . . A 78 THR H . 36026 1 601 . 1 1 78 78 THR HA H 1 3.641 0.004 . 1 . . . . A 78 THR HA . 36026 1 602 . 1 1 78 78 THR HB H 1 4.102 0.003 . 1 . . . . A 78 THR HB . 36026 1 603 . 1 1 78 78 THR HG21 H 1 1.188 0.005 . 1 . . . . A 78 THR HG21 . 36026 1 604 . 1 1 78 78 THR HG22 H 1 1.188 0.005 . 1 . . . . A 78 THR HG22 . 36026 1 605 . 1 1 78 78 THR HG23 H 1 1.188 0.005 . 1 . . . . A 78 THR HG23 . 36026 1 606 . 1 1 78 78 THR CG2 C 13 21.581 0.020 . 1 . . . . A 78 THR CG2 . 36026 1 607 . 1 1 78 78 THR N N 15 115.502 0.011 . 1 . . . . A 78 THR N . 36026 1 608 . 1 1 79 79 VAL H H 1 7.373 0.002 . 1 . . . . A 79 VAL H . 36026 1 609 . 1 1 79 79 VAL HA H 1 3.562 0.012 . 1 . . . . A 79 VAL HA . 36026 1 610 . 1 1 79 79 VAL HB H 1 2.181 0.010 . 1 . . . . A 79 VAL HB . 36026 1 611 . 1 1 79 79 VAL HG11 H 1 0.916 0.017 . 2 . . . . A 79 VAL HG11 . 36026 1 612 . 1 1 79 79 VAL HG12 H 1 0.916 0.017 . 2 . . . . A 79 VAL HG12 . 36026 1 613 . 1 1 79 79 VAL HG13 H 1 0.916 0.017 . 2 . . . . A 79 VAL HG13 . 36026 1 614 . 1 1 79 79 VAL HG21 H 1 1.058 0.003 . 2 . . . . A 79 VAL HG21 . 36026 1 615 . 1 1 79 79 VAL HG22 H 1 1.058 0.003 . 2 . . . . A 79 VAL HG22 . 36026 1 616 . 1 1 79 79 VAL HG23 H 1 1.058 0.003 . 2 . . . . A 79 VAL HG23 . 36026 1 617 . 1 1 79 79 VAL CG1 C 13 21.150 0.000 . 2 . . . . A 79 VAL CG1 . 36026 1 618 . 1 1 79 79 VAL CG2 C 13 22.974 0.000 . 2 . . . . A 79 VAL CG2 . 36026 1 619 . 1 1 79 79 VAL N N 15 122.273 0.009 . 1 . . . . A 79 VAL N . 36026 1 620 . 1 1 80 80 GLN H H 1 8.340 0.001 . 1 . . . . A 80 GLN H . 36026 1 621 . 1 1 80 80 GLN HA H 1 4.086 0.005 . 1 . . . . A 80 GLN HA . 36026 1 622 . 1 1 80 80 GLN HB2 H 1 2.343 0.003 . 2 . . . . A 80 GLN HB2 . 36026 1 623 . 1 1 80 80 GLN HB3 H 1 2.428 0.000 . 2 . . . . A 80 GLN HB3 . 36026 1 624 . 1 1 80 80 GLN HG3 H 1 2.652 0.008 . 2 . . . . A 80 GLN HG3 . 36026 1 625 . 1 1 80 80 GLN N N 15 118.655 0.014 . 1 . . . . A 80 GLN N . 36026 1 626 . 1 1 81 81 LEU H H 1 8.669 0.008 . 1 . . . . A 81 LEU H . 36026 1 627 . 1 1 81 81 LEU HA H 1 3.345 0.000 . 1 . . . . A 81 LEU HA . 36026 1 628 . 1 1 81 81 LEU HB2 H 1 1.395 0.008 . 2 . . . . A 81 LEU HB2 . 36026 1 629 . 1 1 81 81 LEU HB3 H 1 0.911 0.049 . 2 . . . . A 81 LEU HB3 . 36026 1 630 . 1 1 81 81 LEU HG H 1 0.927 0.001 . 1 . . . . A 81 LEU HG . 36026 1 631 . 1 1 81 81 LEU HD11 H 1 0.007 0.000 . 2 . . . . A 81 LEU HD11 . 36026 1 632 . 1 1 81 81 LEU HD12 H 1 0.007 0.000 . 2 . . . . A 81 LEU HD12 . 36026 1 633 . 1 1 81 81 LEU HD13 H 1 0.007 0.000 . 2 . . . . A 81 LEU HD13 . 36026 1 634 . 1 1 81 81 LEU HD21 H 1 0.185 0.006 . 2 . . . . A 81 LEU HD21 . 36026 1 635 . 1 1 81 81 LEU HD22 H 1 0.185 0.006 . 2 . . . . A 81 LEU HD22 . 36026 1 636 . 1 1 81 81 LEU HD23 H 1 0.185 0.006 . 2 . . . . A 81 LEU HD23 . 36026 1 637 . 1 1 81 81 LEU CG C 13 26.965 0.011 . 1 . . . . A 81 LEU CG . 36026 1 638 . 1 1 81 81 LEU CD1 C 13 22.573 0.023 . 2 . . . . A 81 LEU CD1 . 36026 1 639 . 1 1 81 81 LEU CD2 C 13 25.361 0.009 . 2 . . . . A 81 LEU CD2 . 36026 1 640 . 1 1 81 81 LEU N N 15 123.628 0.017 . 1 . . . . A 81 LEU N . 36026 1 641 . 1 1 82 82 ASP H H 1 8.076 0.002 . 1 . . . . A 82 ASP H . 36026 1 642 . 1 1 82 82 ASP HA H 1 4.096 0.006 . 1 . . . . A 82 ASP HA . 36026 1 643 . 1 1 82 82 ASP HB2 H 1 3.149 0.002 . 2 . . . . A 82 ASP HB2 . 36026 1 644 . 1 1 82 82 ASP HB3 H 1 2.588 0.015 . 2 . . . . A 82 ASP HB3 . 36026 1 645 . 1 1 82 82 ASP N N 15 118.556 0.014 . 1 . . . . A 82 ASP N . 36026 1 646 . 1 1 83 83 ASP H H 1 8.471 0.004 . 1 . . . . A 83 ASP H . 36026 1 647 . 1 1 83 83 ASP HA H 1 4.250 0.012 . 1 . . . . A 83 ASP HA . 36026 1 648 . 1 1 83 83 ASP HB2 H 1 2.686 0.006 . 2 . . . . A 83 ASP HB2 . 36026 1 649 . 1 1 83 83 ASP HB3 H 1 2.856 0.011 . 2 . . . . A 83 ASP HB3 . 36026 1 650 . 1 1 83 83 ASP N N 15 119.420 0.016 . 1 . . . . A 83 ASP N . 36026 1 651 . 1 1 84 84 TYR H H 1 8.009 0.006 . 1 . . . . A 84 TYR H . 36026 1 652 . 1 1 84 84 TYR HA H 1 4.130 0.018 . 1 . . . . A 84 TYR HA . 36026 1 653 . 1 1 84 84 TYR HB3 H 1 3.127 0.008 . 2 . . . . A 84 TYR HB3 . 36026 1 654 . 1 1 84 84 TYR HD1 H 1 6.967 0.004 . 3 . . . . A 84 TYR HD1 . 36026 1 655 . 1 1 84 84 TYR HD2 H 1 6.967 0.004 . 3 . . . . A 84 TYR HD2 . 36026 1 656 . 1 1 84 84 TYR HE1 H 1 6.810 0.011 . 3 . . . . A 84 TYR HE1 . 36026 1 657 . 1 1 84 84 TYR HE2 H 1 6.810 0.011 . 3 . . . . A 84 TYR HE2 . 36026 1 658 . 1 1 84 84 TYR CD1 C 13 132.649 0.000 . 3 . . . . A 84 TYR CD1 . 36026 1 659 . 1 1 84 84 TYR CD2 C 13 132.649 0.000 . 3 . . . . A 84 TYR CD2 . 36026 1 660 . 1 1 84 84 TYR CE1 C 13 118.750 0.064 . 3 . . . . A 84 TYR CE1 . 36026 1 661 . 1 1 84 84 TYR CE2 C 13 118.750 0.064 . 3 . . . . A 84 TYR CE2 . 36026 1 662 . 1 1 84 84 TYR N N 15 123.524 0.009 . 1 . . . . A 84 TYR N . 36026 1 663 . 1 1 85 85 LEU H H 1 7.655 0.001 . 1 . . . . A 85 LEU H . 36026 1 664 . 1 1 85 85 LEU HA H 1 4.104 0.000 . 1 . . . . A 85 LEU HA . 36026 1 665 . 1 1 85 85 LEU HB2 H 1 1.671 0.007 . 2 . . . . A 85 LEU HB2 . 36026 1 666 . 1 1 85 85 LEU HB3 H 1 1.374 0.009 . 2 . . . . A 85 LEU HB3 . 36026 1 667 . 1 1 85 85 LEU HD11 H 1 0.075 0.021 . 2 . . . . A 85 LEU HD11 . 36026 1 668 . 1 1 85 85 LEU HD12 H 1 0.075 0.021 . 2 . . . . A 85 LEU HD12 . 36026 1 669 . 1 1 85 85 LEU HD13 H 1 0.075 0.021 . 2 . . . . A 85 LEU HD13 . 36026 1 670 . 1 1 85 85 LEU HD21 H 1 0.336 0.008 . 2 . . . . A 85 LEU HD21 . 36026 1 671 . 1 1 85 85 LEU HD22 H 1 0.336 0.008 . 2 . . . . A 85 LEU HD22 . 36026 1 672 . 1 1 85 85 LEU HD23 H 1 0.336 0.008 . 2 . . . . A 85 LEU HD23 . 36026 1 673 . 1 1 85 85 LEU CD1 C 13 25.763 0.020 . 2 . . . . A 85 LEU CD1 . 36026 1 674 . 1 1 85 85 LEU CD2 C 13 21.044 0.024 . 2 . . . . A 85 LEU CD2 . 36026 1 675 . 1 1 85 85 LEU N N 15 119.464 0.007 . 1 . . . . A 85 LEU N . 36026 1 676 . 1 1 86 86 ASN H H 1 7.947 0.004 . 1 . . . . A 86 ASN H . 36026 1 677 . 1 1 86 86 ASN HA H 1 4.410 0.001 . 1 . . . . A 86 ASN HA . 36026 1 678 . 1 1 86 86 ASN HB2 H 1 2.737 0.004 . 2 . . . . A 86 ASN HB2 . 36026 1 679 . 1 1 86 86 ASN HB3 H 1 3.074 0.001 . 2 . . . . A 86 ASN HB3 . 36026 1 680 . 1 1 86 86 ASN N N 15 115.800 0.007 . 1 . . . . A 86 ASN N . 36026 1 681 . 1 1 87 87 GLY H H 1 8.908 0.002 . 1 . . . . A 87 GLY H . 36026 1 682 . 1 1 87 87 GLY HA2 H 1 3.729 0.002 . 2 . . . . A 87 GLY HA2 . 36026 1 683 . 1 1 87 87 GLY HA3 H 1 3.896 0.004 . 2 . . . . A 87 GLY HA3 . 36026 1 684 . 1 1 87 87 GLY N N 15 106.422 0.027 . 1 . . . . A 87 GLY N . 36026 1 685 . 1 1 88 88 ARG H H 1 7.290 0.002 . 1 . . . . A 88 ARG H . 36026 1 686 . 1 1 88 88 ARG HA H 1 4.331 0.003 . 1 . . . . A 88 ARG HA . 36026 1 687 . 1 1 88 88 ARG HB2 H 1 2.337 0.006 . 2 . . . . A 88 ARG HB2 . 36026 1 688 . 1 1 88 88 ARG HB3 H 1 1.860 0.005 . 2 . . . . A 88 ARG HB3 . 36026 1 689 . 1 1 88 88 ARG HG3 H 1 1.698 0.026 . 2 . . . . A 88 ARG HG3 . 36026 1 690 . 1 1 88 88 ARG N N 15 116.031 0.009 . 1 . . . . A 88 ARG N . 36026 1 691 . 1 1 89 89 ALA H H 1 8.183 0.004 . 1 . . . . A 89 ALA H . 36026 1 692 . 1 1 89 89 ALA HA H 1 4.952 0.003 . 1 . . . . A 89 ALA HA . 36026 1 693 . 1 1 89 89 ALA HB1 H 1 1.091 0.006 . 1 . . . . A 89 ALA HB1 . 36026 1 694 . 1 1 89 89 ALA HB2 H 1 1.091 0.006 . 1 . . . . A 89 ALA HB2 . 36026 1 695 . 1 1 89 89 ALA HB3 H 1 1.091 0.006 . 1 . . . . A 89 ALA HB3 . 36026 1 696 . 1 1 89 89 ALA CB C 13 20.846 0.029 . 1 . . . . A 89 ALA CB . 36026 1 697 . 1 1 89 89 ALA N N 15 121.392 0.019 . 1 . . . . A 89 ALA N . 36026 1 698 . 1 1 90 90 VAL H H 1 8.006 0.001 . 1 . . . . A 90 VAL H . 36026 1 699 . 1 1 90 90 VAL HA H 1 3.955 0.005 . 1 . . . . A 90 VAL HA . 36026 1 700 . 1 1 90 90 VAL HB H 1 2.202 0.012 . 1 . . . . A 90 VAL HB . 36026 1 701 . 1 1 90 90 VAL HG11 H 1 0.614 0.002 . 2 . . . . A 90 VAL HG11 . 36026 1 702 . 1 1 90 90 VAL HG12 H 1 0.614 0.002 . 2 . . . . A 90 VAL HG12 . 36026 1 703 . 1 1 90 90 VAL HG13 H 1 0.614 0.002 . 2 . . . . A 90 VAL HG13 . 36026 1 704 . 1 1 90 90 VAL HG21 H 1 1.038 0.007 . 2 . . . . A 90 VAL HG21 . 36026 1 705 . 1 1 90 90 VAL HG22 H 1 1.038 0.007 . 2 . . . . A 90 VAL HG22 . 36026 1 706 . 1 1 90 90 VAL HG23 H 1 1.038 0.007 . 2 . . . . A 90 VAL HG23 . 36026 1 707 . 1 1 90 90 VAL CG1 C 13 21.419 0.000 . 2 . . . . A 90 VAL CG1 . 36026 1 708 . 1 1 90 90 VAL CG2 C 13 21.620 0.000 . 2 . . . . A 90 VAL CG2 . 36026 1 709 . 1 1 90 90 VAL N N 15 124.598 0.015 . 1 . . . . A 90 VAL N . 36026 1 710 . 1 1 91 91 GLN H H 1 8.534 0.011 . 1 . . . . A 91 GLN H . 36026 1 711 . 1 1 91 91 GLN HA H 1 5.043 0.005 . 1 . . . . A 91 GLN HA . 36026 1 712 . 1 1 91 91 GLN HB2 H 1 1.823 0.001 . 2 . . . . A 91 GLN HB2 . 36026 1 713 . 1 1 91 91 GLN HB3 H 1 1.992 0.006 . 2 . . . . A 91 GLN HB3 . 36026 1 714 . 1 1 91 91 GLN HG3 H 1 2.272 0.003 . 2 . . . . A 91 GLN HG3 . 36026 1 715 . 1 1 91 91 GLN N N 15 126.474 0.010 . 1 . . . . A 91 GLN N . 36026 1 716 . 1 1 92 92 HIS H H 1 8.640 0.006 . 1 . . . . A 92 HIS H . 36026 1 717 . 1 1 92 92 HIS HA H 1 4.735 0.000 . 1 . . . . A 92 HIS HA . 36026 1 718 . 1 1 92 92 HIS HB2 H 1 2.621 0.001 . 2 . . . . A 92 HIS HB2 . 36026 1 719 . 1 1 92 92 HIS HB3 H 1 3.145 0.001 . 2 . . . . A 92 HIS HB3 . 36026 1 720 . 1 1 92 92 HIS HD2 H 1 6.299 0.003 . 1 . . . . A 92 HIS HD2 . 36026 1 721 . 1 1 92 92 HIS HE1 H 1 6.867 0.007 . 1 . . . . A 92 HIS HE1 . 36026 1 722 . 1 1 92 92 HIS CD2 C 13 121.204 0.000 . 1 . . . . A 92 HIS CD2 . 36026 1 723 . 1 1 92 92 HIS CE1 C 13 136.590 0.000 . 1 . . . . A 92 HIS CE1 . 36026 1 724 . 1 1 92 92 HIS N N 15 118.054 0.019 . 1 . . . . A 92 HIS N . 36026 1 725 . 1 1 93 93 ARG H H 1 8.736 0.001 . 1 . . . . A 93 ARG H . 36026 1 726 . 1 1 93 93 ARG HA H 1 3.515 0.001 . 1 . . . . A 93 ARG HA . 36026 1 727 . 1 1 93 93 ARG HB2 H 1 1.368 0.007 . 2 . . . . A 93 ARG HB2 . 36026 1 728 . 1 1 93 93 ARG HB3 H 1 1.551 0.002 . 2 . . . . A 93 ARG HB3 . 36026 1 729 . 1 1 93 93 ARG HG2 H 1 0.888 0.000 . 2 . . . . A 93 ARG HG2 . 36026 1 730 . 1 1 93 93 ARG N N 15 127.065 0.014 . 1 . . . . A 93 ARG N . 36026 1 731 . 1 1 94 94 GLU H H 1 8.784 0.005 . 1 . . . . A 94 GLU H . 36026 1 732 . 1 1 94 94 GLU HA H 1 4.963 0.007 . 1 . . . . A 94 GLU HA . 36026 1 733 . 1 1 94 94 GLU HB2 H 1 1.408 0.000 . 2 . . . . A 94 GLU HB2 . 36026 1 734 . 1 1 94 94 GLU HB3 H 1 1.576 0.000 . 2 . . . . A 94 GLU HB3 . 36026 1 735 . 1 1 94 94 GLU HG2 H 1 2.012 0.000 . 2 . . . . A 94 GLU HG2 . 36026 1 736 . 1 1 94 94 GLU HG3 H 1 1.253 0.000 . 2 . . . . A 94 GLU HG3 . 36026 1 737 . 1 1 94 94 GLU N N 15 126.603 0.016 . 1 . . . . A 94 GLU N . 36026 1 738 . 1 1 95 95 VAL H H 1 7.764 0.005 . 1 . . . . A 95 VAL H . 36026 1 739 . 1 1 95 95 VAL HA H 1 3.871 0.003 . 1 . . . . A 95 VAL HA . 36026 1 740 . 1 1 95 95 VAL HB H 1 1.746 0.006 . 1 . . . . A 95 VAL HB . 36026 1 741 . 1 1 95 95 VAL HG11 H 1 0.680 0.009 . 2 . . . . A 95 VAL HG11 . 36026 1 742 . 1 1 95 95 VAL HG12 H 1 0.680 0.009 . 2 . . . . A 95 VAL HG12 . 36026 1 743 . 1 1 95 95 VAL HG13 H 1 0.680 0.009 . 2 . . . . A 95 VAL HG13 . 36026 1 744 . 1 1 95 95 VAL HG21 H 1 0.834 0.010 . 2 . . . . A 95 VAL HG21 . 36026 1 745 . 1 1 95 95 VAL HG22 H 1 0.834 0.010 . 2 . . . . A 95 VAL HG22 . 36026 1 746 . 1 1 95 95 VAL HG23 H 1 0.834 0.010 . 2 . . . . A 95 VAL HG23 . 36026 1 747 . 1 1 95 95 VAL CG1 C 13 21.138 0.000 . 2 . . . . A 95 VAL CG1 . 36026 1 748 . 1 1 95 95 VAL CG2 C 13 21.198 0.000 . 2 . . . . A 95 VAL CG2 . 36026 1 749 . 1 1 95 95 VAL N N 15 120.204 0.011 . 1 . . . . A 95 VAL N . 36026 1 750 . 1 1 96 96 GLN H H 1 6.819 0.009 . 1 . . . . A 96 GLN H . 36026 1 751 . 1 1 96 96 GLN HA H 1 3.793 0.026 . 1 . . . . A 96 GLN HA . 36026 1 752 . 1 1 96 96 GLN HB2 H 1 1.387 0.017 . 2 . . . . A 96 GLN HB2 . 36026 1 753 . 1 1 96 96 GLN HB3 H 1 1.667 0.002 . 2 . . . . A 96 GLN HB3 . 36026 1 754 . 1 1 96 96 GLN HE21 H 1 6.189 0.000 . 2 . . . . A 96 GLN HE21 . 36026 1 755 . 1 1 96 96 GLN HE22 H 1 6.372 0.000 . 2 . . . . A 96 GLN HE22 . 36026 1 756 . 1 1 96 96 GLN N N 15 124.724 0.014 . 1 . . . . A 96 GLN N . 36026 1 757 . 1 1 97 97 GLY H H 1 8.345 0.002 . 1 . . . . A 97 GLY H . 36026 1 758 . 1 1 97 97 GLY HA2 H 1 3.662 0.004 . 2 . . . . A 97 GLY HA2 . 36026 1 759 . 1 1 97 97 GLY HA3 H 1 3.973 0.001 . 2 . . . . A 97 GLY HA3 . 36026 1 760 . 1 1 97 97 GLY N N 15 116.525 0.011 . 1 . . . . A 97 GLY N . 36026 1 761 . 1 1 98 98 PHE H H 1 8.493 0.005 . 1 . . . . A 98 PHE H . 36026 1 762 . 1 1 98 98 PHE HA H 1 4.835 0.001 . 1 . . . . A 98 PHE HA . 36026 1 763 . 1 1 98 98 PHE HB2 H 1 3.465 0.004 . 2 . . . . A 98 PHE HB2 . 36026 1 764 . 1 1 98 98 PHE HB3 H 1 2.372 0.003 . 2 . . . . A 98 PHE HB3 . 36026 1 765 . 1 1 98 98 PHE HD1 H 1 7.152 0.001 . 3 . . . . A 98 PHE HD1 . 36026 1 766 . 1 1 98 98 PHE CD1 C 13 132.431 0.000 . 3 . . . . A 98 PHE CD1 . 36026 1 767 . 1 1 98 98 PHE N N 15 120.233 0.016 . 1 . . . . A 98 PHE N . 36026 1 768 . 1 1 99 99 GLU H H 1 10.238 0.002 . 1 . . . . A 99 GLU H . 36026 1 769 . 1 1 99 99 GLU HA H 1 4.355 0.004 . 1 . . . . A 99 GLU HA . 36026 1 770 . 1 1 99 99 GLU HB2 H 1 1.914 0.001 . 2 . . . . A 99 GLU HB2 . 36026 1 771 . 1 1 99 99 GLU HB3 H 1 2.119 0.005 . 2 . . . . A 99 GLU HB3 . 36026 1 772 . 1 1 99 99 GLU HG2 H 1 2.540 0.004 . 2 . . . . A 99 GLU HG2 . 36026 1 773 . 1 1 99 99 GLU N N 15 125.216 0.012 . 1 . . . . A 99 GLU N . 36026 1 774 . 1 1 100 100 SER H H 1 10.123 0.003 . 1 . . . . A 100 SER H . 36026 1 775 . 1 1 100 100 SER HA H 1 4.226 0.002 . 1 . . . . A 100 SER HA . 36026 1 776 . 1 1 100 100 SER HB3 H 1 4.373 0.024 . 2 . . . . A 100 SER HB3 . 36026 1 777 . 1 1 100 100 SER N N 15 118.443 0.018 . 1 . . . . A 100 SER N . 36026 1 778 . 1 1 101 101 ALA H H 1 8.807 0.001 . 1 . . . . A 101 ALA H . 36026 1 779 . 1 1 101 101 ALA HA H 1 4.002 0.002 . 1 . . . . A 101 ALA HA . 36026 1 780 . 1 1 101 101 ALA HB1 H 1 1.435 0.004 . 1 . . . . A 101 ALA HB1 . 36026 1 781 . 1 1 101 101 ALA HB2 H 1 1.435 0.004 . 1 . . . . A 101 ALA HB2 . 36026 1 782 . 1 1 101 101 ALA HB3 H 1 1.435 0.004 . 1 . . . . A 101 ALA HB3 . 36026 1 783 . 1 1 101 101 ALA CB C 13 17.857 0.000 . 1 . . . . A 101 ALA CB . 36026 1 784 . 1 1 101 101 ALA N N 15 123.837 0.032 . 1 . . . . A 101 ALA N . 36026 1 785 . 1 1 102 102 THR H H 1 7.965 0.012 . 1 . . . . A 102 THR H . 36026 1 786 . 1 1 102 102 THR HA H 1 3.568 0.024 . 1 . . . . A 102 THR HA . 36026 1 787 . 1 1 102 102 THR HB H 1 3.793 0.003 . 1 . . . . A 102 THR HB . 36026 1 788 . 1 1 102 102 THR HG21 H 1 1.090 0.002 . 1 . . . . A 102 THR HG21 . 36026 1 789 . 1 1 102 102 THR HG22 H 1 1.090 0.002 . 1 . . . . A 102 THR HG22 . 36026 1 790 . 1 1 102 102 THR HG23 H 1 1.090 0.002 . 1 . . . . A 102 THR HG23 . 36026 1 791 . 1 1 102 102 THR CG2 C 13 21.776 0.032 . 1 . . . . A 102 THR CG2 . 36026 1 792 . 1 1 102 102 THR N N 15 113.825 0.004 . 1 . . . . A 102 THR N . 36026 1 793 . 1 1 103 103 PHE H H 1 7.344 0.012 . 1 . . . . A 103 PHE H . 36026 1 794 . 1 1 103 103 PHE HA H 1 2.796 0.034 . 1 . . . . A 103 PHE HA . 36026 1 795 . 1 1 103 103 PHE HB2 H 1 2.692 0.002 . 2 . . . . A 103 PHE HB2 . 36026 1 796 . 1 1 103 103 PHE HB3 H 1 2.943 0.007 . 2 . . . . A 103 PHE HB3 . 36026 1 797 . 1 1 103 103 PHE HD1 H 1 6.438 0.006 . 3 . . . . A 103 PHE HD1 . 36026 1 798 . 1 1 103 103 PHE HE1 H 1 6.919 0.000 . 3 . . . . A 103 PHE HE1 . 36026 1 799 . 1 1 103 103 PHE CD1 C 13 131.623 0.000 . 3 . . . . A 103 PHE CD1 . 36026 1 800 . 1 1 103 103 PHE CE1 C 13 130.626 0.003 . 3 . . . . A 103 PHE CE1 . 36026 1 801 . 1 1 103 103 PHE N N 15 120.947 0.027 . 1 . . . . A 103 PHE N . 36026 1 802 . 1 1 104 104 LEU H H 1 8.226 0.001 . 1 . . . . A 104 LEU H . 36026 1 803 . 1 1 104 104 LEU HA H 1 3.811 0.006 . 1 . . . . A 104 LEU HA . 36026 1 804 . 1 1 104 104 LEU HB2 H 1 1.710 0.023 . 2 . . . . A 104 LEU HB2 . 36026 1 805 . 1 1 104 104 LEU HB3 H 1 1.407 0.008 . 2 . . . . A 104 LEU HB3 . 36026 1 806 . 1 1 104 104 LEU HG H 1 1.781 0.000 . 1 . . . . A 104 LEU HG . 36026 1 807 . 1 1 104 104 LEU HD11 H 1 0.865 0.006 . 2 . . . . A 104 LEU HD11 . 36026 1 808 . 1 1 104 104 LEU HD12 H 1 0.865 0.006 . 2 . . . . A 104 LEU HD12 . 36026 1 809 . 1 1 104 104 LEU HD13 H 1 0.865 0.006 . 2 . . . . A 104 LEU HD13 . 36026 1 810 . 1 1 104 104 LEU HD21 H 1 0.847 0.001 . 2 . . . . A 104 LEU HD21 . 36026 1 811 . 1 1 104 104 LEU HD22 H 1 0.847 0.001 . 2 . . . . A 104 LEU HD22 . 36026 1 812 . 1 1 104 104 LEU HD23 H 1 0.847 0.001 . 2 . . . . A 104 LEU HD23 . 36026 1 813 . 1 1 104 104 LEU CD1 C 13 23.014 0.024 . 2 . . . . A 104 LEU CD1 . 36026 1 814 . 1 1 104 104 LEU CD2 C 13 25.409 0.024 . 2 . . . . A 104 LEU CD2 . 36026 1 815 . 1 1 104 104 LEU N N 15 115.759 0.014 . 1 . . . . A 104 LEU N . 36026 1 816 . 1 1 105 105 GLY H H 1 7.529 0.003 . 1 . . . . A 105 GLY H . 36026 1 817 . 1 1 105 105 GLY HA2 H 1 3.646 0.003 . 2 . . . . A 105 GLY HA2 . 36026 1 818 . 1 1 105 105 GLY HA3 H 1 3.827 0.001 . 2 . . . . A 105 GLY HA3 . 36026 1 819 . 1 1 105 105 GLY N N 15 103.854 0.008 . 1 . . . . A 105 GLY N . 36026 1 820 . 1 1 106 106 TYR H H 1 7.078 0.001 . 1 . . . . A 106 TYR H . 36026 1 821 . 1 1 106 106 TYR HA H 1 4.321 0.012 . 1 . . . . A 106 TYR HA . 36026 1 822 . 1 1 106 106 TYR HB2 H 1 1.883 0.007 . 2 . . . . A 106 TYR HB2 . 36026 1 823 . 1 1 106 106 TYR HB3 H 1 2.157 0.005 . 2 . . . . A 106 TYR HB3 . 36026 1 824 . 1 1 106 106 TYR HD1 H 1 6.346 0.010 . 3 . . . . A 106 TYR HD1 . 36026 1 825 . 1 1 106 106 TYR HE1 H 1 6.188 0.017 . 3 . . . . A 106 TYR HE1 . 36026 1 826 . 1 1 106 106 TYR CD1 C 13 130.944 0.000 . 3 . . . . A 106 TYR CD1 . 36026 1 827 . 1 1 106 106 TYR CE1 C 13 117.345 0.000 . 3 . . . . A 106 TYR CE1 . 36026 1 828 . 1 1 106 106 TYR N N 15 118.017 0.012 . 1 . . . . A 106 TYR N . 36026 1 829 . 1 1 107 107 PHE H H 1 7.109 0.002 . 1 . . . . A 107 PHE H . 36026 1 830 . 1 1 107 107 PHE HA H 1 4.452 0.001 . 1 . . . . A 107 PHE HA . 36026 1 831 . 1 1 107 107 PHE HB2 H 1 2.939 0.003 . 2 . . . . A 107 PHE HB2 . 36026 1 832 . 1 1 107 107 PHE HB3 H 1 2.583 0.006 . 2 . . . . A 107 PHE HB3 . 36026 1 833 . 1 1 107 107 PHE HD1 H 1 6.886 0.006 . 3 . . . . A 107 PHE HD1 . 36026 1 834 . 1 1 107 107 PHE HE1 H 1 6.050 0.004 . 3 . . . . A 107 PHE HE1 . 36026 1 835 . 1 1 107 107 PHE HZ H 1 6.502 0.007 . 1 . . . . A 107 PHE HZ . 36026 1 836 . 1 1 107 107 PHE CD1 C 13 132.968 0.029 . 3 . . . . A 107 PHE CD1 . 36026 1 837 . 1 1 107 107 PHE CE1 C 13 130.544 0.018 . 3 . . . . A 107 PHE CE1 . 36026 1 838 . 1 1 107 107 PHE CZ C 13 127.235 0.000 . 1 . . . . A 107 PHE CZ . 36026 1 839 . 1 1 107 107 PHE N N 15 117.049 0.011 . 1 . . . . A 107 PHE N . 36026 1 840 . 1 1 108 108 LYS H H 1 8.590 0.009 . 1 . . . . A 108 LYS H . 36026 1 841 . 1 1 108 108 LYS HA H 1 4.026 0.021 . 1 . . . . A 108 LYS HA . 36026 1 842 . 1 1 108 108 LYS HB2 H 1 1.808 0.001 . 2 . . . . A 108 LYS HB2 . 36026 1 843 . 1 1 108 108 LYS HG2 H 1 1.440 0.005 . 2 . . . . A 108 LYS HG2 . 36026 1 844 . 1 1 108 108 LYS N N 15 124.192 0.014 . 1 . . . . A 108 LYS N . 36026 1 845 . 1 1 109 109 SER H H 1 8.427 0.005 . 1 . . . . A 109 SER H . 36026 1 846 . 1 1 109 109 SER HA H 1 4.560 0.001 . 1 . . . . A 109 SER HA . 36026 1 847 . 1 1 109 109 SER HB2 H 1 3.886 0.003 . 2 . . . . A 109 SER HB2 . 36026 1 848 . 1 1 109 109 SER N N 15 112.982 0.013 . 1 . . . . A 109 SER N . 36026 1 849 . 1 1 110 110 GLY H H 1 7.591 0.002 . 1 . . . . A 110 GLY H . 36026 1 850 . 1 1 110 110 GLY HA2 H 1 3.724 0.001 . 2 . . . . A 110 GLY HA2 . 36026 1 851 . 1 1 110 110 GLY HA3 H 1 4.074 0.005 . 2 . . . . A 110 GLY HA3 . 36026 1 852 . 1 1 110 110 GLY N N 15 108.742 0.020 . 1 . . . . A 110 GLY N . 36026 1 853 . 1 1 111 111 LEU H H 1 8.097 0.005 . 1 . . . . A 111 LEU H . 36026 1 854 . 1 1 111 111 LEU HA H 1 4.283 0.001 . 1 . . . . A 111 LEU HA . 36026 1 855 . 1 1 111 111 LEU HB2 H 1 0.812 0.009 . 2 . . . . A 111 LEU HB2 . 36026 1 856 . 1 1 111 111 LEU HB3 H 1 1.131 0.016 . 2 . . . . A 111 LEU HB3 . 36026 1 857 . 1 1 111 111 LEU HD11 H 1 0.132 0.005 . 2 . . . . A 111 LEU HD11 . 36026 1 858 . 1 1 111 111 LEU HD12 H 1 0.132 0.005 . 2 . . . . A 111 LEU HD12 . 36026 1 859 . 1 1 111 111 LEU HD13 H 1 0.132 0.005 . 2 . . . . A 111 LEU HD13 . 36026 1 860 . 1 1 111 111 LEU HD21 H 1 0.489 0.007 . 2 . . . . A 111 LEU HD21 . 36026 1 861 . 1 1 111 111 LEU HD22 H 1 0.489 0.007 . 2 . . . . A 111 LEU HD22 . 36026 1 862 . 1 1 111 111 LEU HD23 H 1 0.489 0.007 . 2 . . . . A 111 LEU HD23 . 36026 1 863 . 1 1 111 111 LEU CD1 C 13 24.644 0.008 . 2 . . . . A 111 LEU CD1 . 36026 1 864 . 1 1 111 111 LEU CD2 C 13 25.794 0.006 . 2 . . . . A 111 LEU CD2 . 36026 1 865 . 1 1 111 111 LEU N N 15 120.361 0.009 . 1 . . . . A 111 LEU N . 36026 1 866 . 1 1 112 112 LYS H H 1 8.394 0.005 . 1 . . . . A 112 LYS H . 36026 1 867 . 1 1 112 112 LYS HA H 1 4.139 0.005 . 1 . . . . A 112 LYS HA . 36026 1 868 . 1 1 112 112 LYS HB2 H 1 1.610 0.007 . 2 . . . . A 112 LYS HB2 . 36026 1 869 . 1 1 112 112 LYS HB3 H 1 1.421 0.000 . 2 . . . . A 112 LYS HB3 . 36026 1 870 . 1 1 112 112 LYS HG2 H 1 1.104 0.000 . 2 . . . . A 112 LYS HG2 . 36026 1 871 . 1 1 112 112 LYS N N 15 123.407 0.009 . 1 . . . . A 112 LYS N . 36026 1 872 . 1 1 113 113 TYR H H 1 8.132 0.009 . 1 . . . . A 113 TYR H . 36026 1 873 . 1 1 113 113 TYR HA H 1 5.508 0.000 . 1 . . . . A 113 TYR HA . 36026 1 874 . 1 1 113 113 TYR HB2 H 1 2.940 0.006 . 2 . . . . A 113 TYR HB2 . 36026 1 875 . 1 1 113 113 TYR HB3 H 1 2.836 0.005 . 2 . . . . A 113 TYR HB3 . 36026 1 876 . 1 1 113 113 TYR HD1 H 1 7.075 0.008 . 3 . . . . A 113 TYR HD1 . 36026 1 877 . 1 1 113 113 TYR HE1 H 1 6.876 0.000 . 3 . . . . A 113 TYR HE1 . 36026 1 878 . 1 1 113 113 TYR CD1 C 13 132.367 0.000 . 3 . . . . A 113 TYR CD1 . 36026 1 879 . 1 1 113 113 TYR CE1 C 13 119.097 0.001 . 3 . . . . A 113 TYR CE1 . 36026 1 880 . 1 1 113 113 TYR N N 15 122.661 0.015 . 1 . . . . A 113 TYR N . 36026 1 881 . 1 1 114 114 LYS H H 1 8.888 0.011 . 1 . . . . A 114 LYS H . 36026 1 882 . 1 1 114 114 LYS HA H 1 4.549 0.000 . 1 . . . . A 114 LYS HA . 36026 1 883 . 1 1 114 114 LYS HB2 H 1 0.887 0.012 . 2 . . . . A 114 LYS HB2 . 36026 1 884 . 1 1 114 114 LYS HG3 H 1 1.038 0.010 . 2 . . . . A 114 LYS HG3 . 36026 1 885 . 1 1 114 114 LYS N N 15 125.599 0.015 . 1 . . . . A 114 LYS N . 36026 1 886 . 1 1 115 115 LYS H H 1 8.520 0.006 . 1 . . . . A 115 LYS H . 36026 1 887 . 1 1 115 115 LYS HA H 1 4.552 0.000 . 1 . . . . A 115 LYS HA . 36026 1 888 . 1 1 115 115 LYS HB3 H 1 1.814 0.005 . 2 . . . . A 115 LYS HB3 . 36026 1 889 . 1 1 115 115 LYS HG2 H 1 1.468 0.002 . 2 . . . . A 115 LYS HG2 . 36026 1 890 . 1 1 115 115 LYS N N 15 123.732 0.012 . 1 . . . . A 115 LYS N . 36026 1 891 . 1 1 116 116 GLY H H 1 8.415 0.009 . 1 . . . . A 116 GLY H . 36026 1 892 . 1 1 116 116 GLY HA2 H 1 4.253 0.000 . 2 . . . . A 116 GLY HA2 . 36026 1 893 . 1 1 116 116 GLY HA3 H 1 3.771 0.002 . 2 . . . . A 116 GLY HA3 . 36026 1 894 . 1 1 116 116 GLY N N 15 112.354 0.016 . 1 . . . . A 116 GLY N . 36026 1 895 . 1 1 117 117 GLY H H 1 7.809 0.004 . 1 . . . . A 117 GLY H . 36026 1 896 . 1 1 117 117 GLY HA3 H 1 4.245 0.000 . 2 . . . . A 117 GLY HA3 . 36026 1 897 . 1 1 117 117 GLY N N 15 106.656 0.024 . 1 . . . . A 117 GLY N . 36026 1 898 . 1 1 118 118 VAL H H 1 9.348 0.006 . 1 . . . . A 118 VAL H . 36026 1 899 . 1 1 118 118 VAL HA H 1 3.781 0.014 . 1 . . . . A 118 VAL HA . 36026 1 900 . 1 1 118 118 VAL HB H 1 1.925 0.003 . 1 . . . . A 118 VAL HB . 36026 1 901 . 1 1 118 118 VAL HG11 H 1 0.776 0.012 . 2 . . . . A 118 VAL HG11 . 36026 1 902 . 1 1 118 118 VAL HG12 H 1 0.776 0.012 . 2 . . . . A 118 VAL HG12 . 36026 1 903 . 1 1 118 118 VAL HG13 H 1 0.776 0.012 . 2 . . . . A 118 VAL HG13 . 36026 1 904 . 1 1 118 118 VAL CG1 C 13 20.864 0.005 . 2 . . . . A 118 VAL CG1 . 36026 1 905 . 1 1 118 118 VAL N N 15 122.178 0.017 . 1 . . . . A 118 VAL N . 36026 1 906 . 1 1 119 119 ALA H H 1 8.842 0.003 . 1 . . . . A 119 ALA H . 36026 1 907 . 1 1 119 119 ALA HA H 1 4.333 0.001 . 1 . . . . A 119 ALA HA . 36026 1 908 . 1 1 119 119 ALA HB1 H 1 1.424 0.000 . 1 . . . . A 119 ALA HB1 . 36026 1 909 . 1 1 119 119 ALA HB2 H 1 1.424 0.000 . 1 . . . . A 119 ALA HB2 . 36026 1 910 . 1 1 119 119 ALA HB3 H 1 1.424 0.000 . 1 . . . . A 119 ALA HB3 . 36026 1 911 . 1 1 119 119 ALA CB C 13 18.951 0.000 . 1 . . . . A 119 ALA CB . 36026 1 912 . 1 1 119 119 ALA N N 15 126.464 0.013 . 1 . . . . A 119 ALA N . 36026 1 913 . 1 1 120 120 SER H H 1 8.286 0.009 . 1 . . . . A 120 SER H . 36026 1 914 . 1 1 120 120 SER HA H 1 4.332 0.011 . 1 . . . . A 120 SER HA . 36026 1 915 . 1 1 120 120 SER HB3 H 1 3.828 0.011 . 2 . . . . A 120 SER HB3 . 36026 1 916 . 1 1 120 120 SER N N 15 115.084 0.011 . 1 . . . . A 120 SER N . 36026 1 917 . 1 1 121 121 GLY H H 1 8.464 0.005 . 1 . . . . A 121 GLY H . 36026 1 918 . 1 1 121 121 GLY HA2 H 1 3.821 0.000 . 2 . . . . A 121 GLY HA2 . 36026 1 919 . 1 1 121 121 GLY N N 15 111.252 0.023 . 1 . . . . A 121 GLY N . 36026 1 920 . 1 1 122 122 PHE H H 1 7.878 0.003 . 1 . . . . A 122 PHE H . 36026 1 921 . 1 1 122 122 PHE HA H 1 4.587 0.007 . 1 . . . . A 122 PHE HA . 36026 1 922 . 1 1 122 122 PHE HB2 H 1 3.153 0.006 . 2 . . . . A 122 PHE HB2 . 36026 1 923 . 1 1 122 122 PHE HB3 H 1 2.806 0.003 . 2 . . . . A 122 PHE HB3 . 36026 1 924 . 1 1 122 122 PHE HD1 H 1 7.125 0.009 . 3 . . . . A 122 PHE HD1 . 36026 1 925 . 1 1 122 122 PHE CD1 C 13 131.904 0.000 . 3 . . . . A 122 PHE CD1 . 36026 1 926 . 1 1 122 122 PHE N N 15 119.057 0.015 . 1 . . . . A 122 PHE N . 36026 1 927 . 1 1 123 123 LYS H H 1 8.308 0.006 . 1 . . . . A 123 LYS H . 36026 1 928 . 1 1 123 123 LYS HA H 1 4.258 0.000 . 1 . . . . A 123 LYS HA . 36026 1 929 . 1 1 123 123 LYS HB3 H 1 1.730 0.000 . 2 . . . . A 123 LYS HB3 . 36026 1 930 . 1 1 123 123 LYS N N 15 122.296 0.023 . 1 . . . . A 123 LYS N . 36026 1 931 . 1 1 124 124 HIS HA H 1 4.714 0.000 . 1 . . . . A 124 HIS HA . 36026 1 932 . 1 1 124 124 HIS HB2 H 1 3.200 0.000 . 2 . . . . A 124 HIS HB2 . 36026 1 933 . 1 1 125 125 VAL H H 1 8.284 0.002 . 1 . . . . A 125 VAL H . 36026 1 934 . 1 1 125 125 VAL HA H 1 4.095 0.008 . 1 . . . . A 125 VAL HA . 36026 1 935 . 1 1 125 125 VAL HB H 1 1.977 0.000 . 1 . . . . A 125 VAL HB . 36026 1 936 . 1 1 125 125 VAL HG11 H 1 0.877 0.000 . 2 . . . . A 125 VAL HG11 . 36026 1 937 . 1 1 125 125 VAL HG12 H 1 0.877 0.000 . 2 . . . . A 125 VAL HG12 . 36026 1 938 . 1 1 125 125 VAL HG13 H 1 0.877 0.000 . 2 . . . . A 125 VAL HG13 . 36026 1 939 . 1 1 125 125 VAL N N 15 122.973 0.007 . 1 . . . . A 125 VAL N . 36026 1 940 . 1 1 126 126 VAL H H 1 8.311 0.002 . 1 . . . . A 126 VAL H . 36026 1 941 . 1 1 126 126 VAL HA H 1 4.392 0.000 . 1 . . . . A 126 VAL HA . 36026 1 942 . 1 1 126 126 VAL HB H 1 2.033 0.000 . 1 . . . . A 126 VAL HB . 36026 1 943 . 1 1 126 126 VAL HG11 H 1 0.888 0.000 . 2 . . . . A 126 VAL HG11 . 36026 1 944 . 1 1 126 126 VAL HG12 H 1 0.888 0.000 . 2 . . . . A 126 VAL HG12 . 36026 1 945 . 1 1 126 126 VAL HG13 H 1 0.888 0.000 . 2 . . . . A 126 VAL HG13 . 36026 1 946 . 1 1 126 126 VAL N N 15 126.114 0.026 . 1 . . . . A 126 VAL N . 36026 1 947 . 1 1 127 127 PRO HA H 1 4.352 0.000 . 1 . . . . A 127 PRO HA . 36026 1 948 . 1 1 127 127 PRO HB2 H 1 1.895 0.000 . 2 . . . . A 127 PRO HB2 . 36026 1 949 . 1 1 127 127 PRO HB3 H 1 2.263 0.000 . 2 . . . . A 127 PRO HB3 . 36026 1 950 . 1 1 128 128 ASN H H 1 8.461 0.001 . 1 . . . . A 128 ASN H . 36026 1 951 . 1 1 128 128 ASN HA H 1 4.572 0.004 . 1 . . . . A 128 ASN HA . 36026 1 952 . 1 1 128 128 ASN HB2 H 1 2.757 0.004 . 2 . . . . A 128 ASN HB2 . 36026 1 953 . 1 1 128 128 ASN N N 15 118.716 0.011 . 1 . . . . A 128 ASN N . 36026 1 954 . 1 1 129 129 GLU H H 1 8.330 0.001 . 1 . . . . A 129 GLU H . 36026 1 955 . 1 1 129 129 GLU HA H 1 4.239 0.005 . 1 . . . . A 129 GLU HA . 36026 1 956 . 1 1 129 129 GLU HB2 H 1 1.925 0.000 . 2 . . . . A 129 GLU HB2 . 36026 1 957 . 1 1 129 129 GLU HG3 H 1 2.224 0.003 . 2 . . . . A 129 GLU HG3 . 36026 1 958 . 1 1 129 129 GLU N N 15 120.831 0.010 . 1 . . . . A 129 GLU N . 36026 1 959 . 1 1 130 130 VAL H H 1 8.095 0.000 . 1 . . . . A 130 VAL H . 36026 1 960 . 1 1 130 130 VAL HA H 1 4.011 0.000 . 1 . . . . A 130 VAL HA . 36026 1 961 . 1 1 130 130 VAL HB H 1 2.013 0.000 . 1 . . . . A 130 VAL HB . 36026 1 962 . 1 1 130 130 VAL HG11 H 1 0.909 0.000 . 2 . . . . A 130 VAL HG11 . 36026 1 963 . 1 1 130 130 VAL HG12 H 1 0.909 0.000 . 2 . . . . A 130 VAL HG12 . 36026 1 964 . 1 1 130 130 VAL HG13 H 1 0.909 0.000 . 2 . . . . A 130 VAL HG13 . 36026 1 965 . 1 1 130 130 VAL N N 15 121.797 0.013 . 1 . . . . A 130 VAL N . 36026 1 966 . 1 1 131 131 VAL H H 1 8.093 0.001 . 1 . . . . A 131 VAL H . 36026 1 967 . 1 1 131 131 VAL HA H 1 3.987 0.000 . 1 . . . . A 131 VAL HA . 36026 1 968 . 1 1 131 131 VAL HB H 1 2.012 0.000 . 1 . . . . A 131 VAL HB . 36026 1 969 . 1 1 131 131 VAL HG11 H 1 0.889 0.000 . 2 . . . . A 131 VAL HG11 . 36026 1 970 . 1 1 131 131 VAL HG12 H 1 0.889 0.000 . 2 . . . . A 131 VAL HG12 . 36026 1 971 . 1 1 131 131 VAL HG13 H 1 0.889 0.000 . 2 . . . . A 131 VAL HG13 . 36026 1 972 . 1 1 131 131 VAL N N 15 124.617 0.006 . 1 . . . . A 131 VAL N . 36026 1 973 . 1 1 132 132 VAL H H 1 8.168 0.000 . 1 . . . . A 132 VAL H . 36026 1 974 . 1 1 132 132 VAL HA H 1 3.977 0.005 . 1 . . . . A 132 VAL HA . 36026 1 975 . 1 1 132 132 VAL HB H 1 1.989 0.011 . 1 . . . . A 132 VAL HB . 36026 1 976 . 1 1 132 132 VAL HG11 H 1 0.881 0.007 . 2 . . . . A 132 VAL HG11 . 36026 1 977 . 1 1 132 132 VAL HG12 H 1 0.881 0.007 . 2 . . . . A 132 VAL HG12 . 36026 1 978 . 1 1 132 132 VAL HG13 H 1 0.881 0.007 . 2 . . . . A 132 VAL HG13 . 36026 1 979 . 1 1 132 132 VAL N N 15 124.161 0.006 . 1 . . . . A 132 VAL N . 36026 1 980 . 1 1 133 133 GLN H H 1 8.344 0.000 . 1 . . . . A 133 GLN H . 36026 1 981 . 1 1 133 133 GLN HA H 1 4.227 0.000 . 1 . . . . A 133 GLN HA . 36026 1 982 . 1 1 133 133 GLN HG2 H 1 2.329 0.000 . 2 . . . . A 133 GLN HG2 . 36026 1 983 . 1 1 133 133 GLN N N 15 123.772 0.012 . 1 . . . . A 133 GLN N . 36026 1 stop_ save_