data_51258 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51258 _Entry.Title ; Backbone and sidechain assignments of Actophorin protein from Entamoeba histolytica ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-01-05 _Entry.Accession_date 2022-01-05 _Entry.Last_release_date 2022-01-05 _Entry.Original_release_date 2022-01-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Priyanka Aggarwal . . . 0000-0002-4238-3818 51258 2 Nitesh Kumar . . . . 51258 3 Gourinath Samudrala . . . 0000-0003-4090-3063 51258 4 Neel Bhavesh . S. . 0000-0002-7248-4978 51258 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51258 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 534 51258 '15N chemical shifts' 130 51258 '1H chemical shifts' 130 51258 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 . . 2022-05-17 2022-01-05 update BMRB 'update entry citation' 51258 1 . . 2022-01-14 2022-01-05 original author 'original release' 51258 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51258 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35281106 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Unravelling the Biology of EhActo as the First Cofilin From Entamoeba histolytica ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Front. Cell Dev. Biol.' _Citation.Journal_name_full 'Frontiers in cell and developmental biology' _Citation.Journal_volume 10 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2296-634X _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 785680 _Citation.Page_last 785680 _Citation.Year 2022 _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 Nitesh Kumar N. . . . 51258 1 2 'Pragyan Parimita' Rath P. P. . . 51258 1 3 Priyanka Aggarwal P. . . . 51258 1 4 Sankar Maiti S. . . . 51258 1 5 'Neel Sarovar' Bhavesh N. S. . . 51258 1 6 Samudrala Gourinath S. . . . 51258 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51258 _Assembly.ID 1 _Assembly.Name Actophorin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Actophorin 1 $entity_1 . . yes native no no . . . 51258 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51258 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAMAGIQLADEVTSVYNDFK LSHKYRYIVFKMNDGMTEVV VEKTAEKNATYDDFLKDLPE KSARYAVYDLEYDTPEGLRQ KIIFYLWTPEGCKIREKMLY SATKATIKQALVGLSAEIQA TDAGELNLDEVIAKVKTILE HHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 146 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 51258 1 2 . ALA . 51258 1 3 . MET . 51258 1 4 . ALA . 51258 1 5 . GLY . 51258 1 6 . ILE . 51258 1 7 . GLN . 51258 1 8 . LEU . 51258 1 9 . ALA . 51258 1 10 . ASP . 51258 1 11 . GLU . 51258 1 12 . VAL . 51258 1 13 . THR . 51258 1 14 . SER . 51258 1 15 . VAL . 51258 1 16 . TYR . 51258 1 17 . ASN . 51258 1 18 . ASP . 51258 1 19 . PHE . 51258 1 20 . LYS . 51258 1 21 . LEU . 51258 1 22 . SER . 51258 1 23 . HIS . 51258 1 24 . LYS . 51258 1 25 . TYR . 51258 1 26 . ARG . 51258 1 27 . TYR . 51258 1 28 . ILE . 51258 1 29 . VAL . 51258 1 30 . PHE . 51258 1 31 . LYS . 51258 1 32 . MET . 51258 1 33 . ASN . 51258 1 34 . ASP . 51258 1 35 . GLY . 51258 1 36 . MET . 51258 1 37 . THR . 51258 1 38 . GLU . 51258 1 39 . VAL . 51258 1 40 . VAL . 51258 1 41 . VAL . 51258 1 42 . GLU . 51258 1 43 . LYS . 51258 1 44 . THR . 51258 1 45 . ALA . 51258 1 46 . GLU . 51258 1 47 . LYS . 51258 1 48 . ASN . 51258 1 49 . ALA . 51258 1 50 . THR . 51258 1 51 . TYR . 51258 1 52 . ASP . 51258 1 53 . ASP . 51258 1 54 . PHE . 51258 1 55 . LEU . 51258 1 56 . LYS . 51258 1 57 . ASP . 51258 1 58 . LEU . 51258 1 59 . PRO . 51258 1 60 . GLU . 51258 1 61 . LYS . 51258 1 62 . SER . 51258 1 63 . ALA . 51258 1 64 . ARG . 51258 1 65 . TYR . 51258 1 66 . ALA . 51258 1 67 . VAL . 51258 1 68 . TYR . 51258 1 69 . ASP . 51258 1 70 . LEU . 51258 1 71 . GLU . 51258 1 72 . TYR . 51258 1 73 . ASP . 51258 1 74 . THR . 51258 1 75 . PRO . 51258 1 76 . GLU . 51258 1 77 . GLY . 51258 1 78 . LEU . 51258 1 79 . ARG . 51258 1 80 . GLN . 51258 1 81 . LYS . 51258 1 82 . ILE . 51258 1 83 . ILE . 51258 1 84 . PHE . 51258 1 85 . TYR . 51258 1 86 . LEU . 51258 1 87 . TRP . 51258 1 88 . THR . 51258 1 89 . PRO . 51258 1 90 . GLU . 51258 1 91 . GLY . 51258 1 92 . CYS . 51258 1 93 . LYS . 51258 1 94 . ILE . 51258 1 95 . ARG . 51258 1 96 . GLU . 51258 1 97 . LYS . 51258 1 98 . MET . 51258 1 99 . LEU . 51258 1 100 . TYR . 51258 1 101 . SER . 51258 1 102 . ALA . 51258 1 103 . THR . 51258 1 104 . LYS . 51258 1 105 . ALA . 51258 1 106 . THR . 51258 1 107 . ILE . 51258 1 108 . LYS . 51258 1 109 . GLN . 51258 1 110 . ALA . 51258 1 111 . LEU . 51258 1 112 . VAL . 51258 1 113 . GLY . 51258 1 114 . LEU . 51258 1 115 . SER . 51258 1 116 . ALA . 51258 1 117 . GLU . 51258 1 118 . ILE . 51258 1 119 . GLN . 51258 1 120 . ALA . 51258 1 121 . THR . 51258 1 122 . ASP . 51258 1 123 . ALA . 51258 1 124 . GLY . 51258 1 125 . GLU . 51258 1 126 . LEU . 51258 1 127 . ASN . 51258 1 128 . LEU . 51258 1 129 . ASP . 51258 1 130 . GLU . 51258 1 131 . VAL . 51258 1 132 . ILE . 51258 1 133 . ALA . 51258 1 134 . LYS . 51258 1 135 . VAL . 51258 1 136 . LYS . 51258 1 137 . THR . 51258 1 138 . ILE . 51258 1 139 . LEU . 51258 1 140 . GLU . 51258 1 141 . HIS . 51258 1 142 . HIS . 51258 1 143 . HIS . 51258 1 144 . HIS . 51258 1 145 . HIS . 51258 1 146 . HIS . 51258 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51258 1 . ALA 2 2 51258 1 . MET 3 3 51258 1 . ALA 4 4 51258 1 . GLY 5 5 51258 1 . ILE 6 6 51258 1 . GLN 7 7 51258 1 . LEU 8 8 51258 1 . ALA 9 9 51258 1 . ASP 10 10 51258 1 . GLU 11 11 51258 1 . VAL 12 12 51258 1 . THR 13 13 51258 1 . SER 14 14 51258 1 . VAL 15 15 51258 1 . TYR 16 16 51258 1 . ASN 17 17 51258 1 . ASP 18 18 51258 1 . PHE 19 19 51258 1 . LYS 20 20 51258 1 . LEU 21 21 51258 1 . SER 22 22 51258 1 . HIS 23 23 51258 1 . LYS 24 24 51258 1 . TYR 25 25 51258 1 . ARG 26 26 51258 1 . TYR 27 27 51258 1 . ILE 28 28 51258 1 . VAL 29 29 51258 1 . PHE 30 30 51258 1 . LYS 31 31 51258 1 . MET 32 32 51258 1 . ASN 33 33 51258 1 . ASP 34 34 51258 1 . GLY 35 35 51258 1 . MET 36 36 51258 1 . THR 37 37 51258 1 . GLU 38 38 51258 1 . VAL 39 39 51258 1 . VAL 40 40 51258 1 . VAL 41 41 51258 1 . GLU 42 42 51258 1 . LYS 43 43 51258 1 . THR 44 44 51258 1 . ALA 45 45 51258 1 . GLU 46 46 51258 1 . LYS 47 47 51258 1 . ASN 48 48 51258 1 . ALA 49 49 51258 1 . THR 50 50 51258 1 . TYR 51 51 51258 1 . ASP 52 52 51258 1 . ASP 53 53 51258 1 . PHE 54 54 51258 1 . LEU 55 55 51258 1 . LYS 56 56 51258 1 . ASP 57 57 51258 1 . LEU 58 58 51258 1 . PRO 59 59 51258 1 . GLU 60 60 51258 1 . LYS 61 61 51258 1 . SER 62 62 51258 1 . ALA 63 63 51258 1 . ARG 64 64 51258 1 . TYR 65 65 51258 1 . ALA 66 66 51258 1 . VAL 67 67 51258 1 . TYR 68 68 51258 1 . ASP 69 69 51258 1 . LEU 70 70 51258 1 . GLU 71 71 51258 1 . TYR 72 72 51258 1 . ASP 73 73 51258 1 . THR 74 74 51258 1 . PRO 75 75 51258 1 . GLU 76 76 51258 1 . GLY 77 77 51258 1 . LEU 78 78 51258 1 . ARG 79 79 51258 1 . GLN 80 80 51258 1 . LYS 81 81 51258 1 . ILE 82 82 51258 1 . ILE 83 83 51258 1 . PHE 84 84 51258 1 . TYR 85 85 51258 1 . LEU 86 86 51258 1 . TRP 87 87 51258 1 . THR 88 88 51258 1 . PRO 89 89 51258 1 . GLU 90 90 51258 1 . GLY 91 91 51258 1 . CYS 92 92 51258 1 . LYS 93 93 51258 1 . ILE 94 94 51258 1 . ARG 95 95 51258 1 . GLU 96 96 51258 1 . LYS 97 97 51258 1 . MET 98 98 51258 1 . LEU 99 99 51258 1 . TYR 100 100 51258 1 . SER 101 101 51258 1 . ALA 102 102 51258 1 . THR 103 103 51258 1 . LYS 104 104 51258 1 . ALA 105 105 51258 1 . THR 106 106 51258 1 . ILE 107 107 51258 1 . LYS 108 108 51258 1 . GLN 109 109 51258 1 . ALA 110 110 51258 1 . LEU 111 111 51258 1 . VAL 112 112 51258 1 . GLY 113 113 51258 1 . LEU 114 114 51258 1 . SER 115 115 51258 1 . ALA 116 116 51258 1 . GLU 117 117 51258 1 . ILE 118 118 51258 1 . GLN 119 119 51258 1 . ALA 120 120 51258 1 . THR 121 121 51258 1 . ASP 122 122 51258 1 . ALA 123 123 51258 1 . GLY 124 124 51258 1 . GLU 125 125 51258 1 . LEU 126 126 51258 1 . ASN 127 127 51258 1 . LEU 128 128 51258 1 . ASP 129 129 51258 1 . GLU 130 130 51258 1 . VAL 131 131 51258 1 . ILE 132 132 51258 1 . ALA 133 133 51258 1 . LYS 134 134 51258 1 . VAL 135 135 51258 1 . LYS 136 136 51258 1 . THR 137 137 51258 1 . ILE 138 138 51258 1 . LEU 139 139 51258 1 . GLU 140 140 51258 1 . HIS 141 141 51258 1 . HIS 142 142 51258 1 . HIS 143 143 51258 1 . HIS 144 144 51258 1 . HIS 145 145 51258 1 . HIS 146 146 51258 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51258 _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 . 5759 organism . 'Entamoeba histolytica' 'Entamoeba histolytica' . . Eukaryota . Entamoeba histolytica . . . . . . . . . . . . . 51258 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51258 _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' . . . Escherichia coli . . . plasmid . . pET28b . . . 51258 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51258 _Sample.ID 1 _Sample.Name Actophorin _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM sodium phosphate pH 7.0, 1.8 mM potassium phosphate, 60 mM NaCl, 2.7 mM KCl and 5% D2O' _Sample.Aggregate_sample_number 1 _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 Actophorin '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM 0.01 . . . 51258 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 51258 1 3 'potassium phosphate' 'natural abundance' . . . . . . 1.8 . . mM . . . . 51258 1 4 NaCl 'natural abundance' . . . . . . 60 . . mM . . . . 51258 1 5 KCl 'natural abundance' . . . . . . 2.7 . . mM . . . . 51258 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 51258 _Sample_condition_list.ID 1 _Sample_condition_list.Name 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' 60 . mM 51258 1 pH 7.0 . pH 51258 1 pressure 1 . atm 51258 1 temperature 298 . K 51258 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51258 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5pl6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51258 1 processing . 51258 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51258 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51258 2 'data analysis' . 51258 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51258 _Software.ID 3 _Software.Type . _Software.Name CS-Rosetta _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 51258 3 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 51258 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500.15 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51258 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51258 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51258 1 3 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51258 1 4 '2D 1H-13C HSQC aromatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51258 1 5 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51258 1 6 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51258 1 7 '3D CBCACONH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51258 1 8 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51258 1 9 '3D H(CCO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51258 1 10 '3D C(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51258 1 11 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51258 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 51258 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51258 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51258 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51258 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 51258 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 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 2 '2D 1H-15N HSQC' . . . 51258 1 3 '2D 1H-13C HSQC aliphatic' . . . 51258 1 4 '2D 1H-13C HSQC aromatic' . . . 51258 1 5 '3D HNCO' . . . 51258 1 6 '3D HNCA' . . . 51258 1 7 '3D CBCACONH' . . . 51258 1 8 '3D HNCACB' . . . 51258 1 9 '3D H(CCO)NH' . . . 51258 1 10 '3D C(CO)NH' . . . 51258 1 11 '3D HN(CA)CO' . . . 51258 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 . . 51258 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 MET C C 13 176.046 0.3 . 1 . . . . . 3 MET C . 51258 1 2 . 1 . 1 3 3 MET CA C 13 52.855 0.3 . 1 . . . . . 3 MET CA . 51258 1 3 . 1 . 1 4 4 ALA H H 1 9.368 0.020 . 1 . . . . . 4 ALA H . 51258 1 4 . 1 . 1 4 4 ALA C C 13 180.561 0.3 . 1 . . . . . 4 ALA C . 51258 1 5 . 1 . 1 4 4 ALA CA C 13 55.112 0.3 . 1 . . . . . 4 ALA CA . 51258 1 6 . 1 . 1 4 4 ALA CB C 13 17.531 0.3 . 1 . . . . . 4 ALA CB . 51258 1 7 . 1 . 1 4 4 ALA N N 15 125.590 0.3 . 1 . . . . . 4 ALA N . 51258 1 8 . 1 . 1 5 5 GLY H H 1 9.185 0.020 . 1 . . . . . 5 GLY H . 51258 1 9 . 1 . 1 5 5 GLY C C 13 176.889 0.3 . 1 . . . . . 5 GLY C . 51258 1 10 . 1 . 1 5 5 GLY CA C 13 46.597 0.3 . 1 . . . . . 5 GLY CA . 51258 1 11 . 1 . 1 5 5 GLY N N 15 108.512 0.3 . 1 . . . . . 5 GLY N . 51258 1 12 . 1 . 1 6 6 ILE H H 1 7.753 0.020 . 1 . . . . . 6 ILE H . 51258 1 13 . 1 . 1 6 6 ILE C C 13 178.455 0.3 . 1 . . . . . 6 ILE C . 51258 1 14 . 1 . 1 6 6 ILE CA C 13 55.528 0.3 . 1 . . . . . 6 ILE CA . 51258 1 15 . 1 . 1 6 6 ILE CB C 13 42.117 0.3 . 1 . . . . . 6 ILE CB . 51258 1 16 . 1 . 1 6 6 ILE CG1 C 13 26.697 0.3 . 1 . . . . . 6 ILE CG1 . 51258 1 17 . 1 . 1 6 6 ILE CG2 C 13 19.376 0.3 . 1 . . . . . 6 ILE CG2 . 51258 1 18 . 1 . 1 6 6 ILE CD1 C 13 11.964 0.3 . 1 . . . . . 6 ILE CD1 . 51258 1 19 . 1 . 1 6 6 ILE N N 15 118.861 0.3 . 1 . . . . . 6 ILE N . 51258 1 20 . 1 . 1 7 7 GLN H H 1 8.720 0.020 . 1 . . . . . 7 GLN H . 51258 1 21 . 1 . 1 7 7 GLN C C 13 173.675 0.3 . 1 . . . . . 7 GLN C . 51258 1 22 . 1 . 1 7 7 GLN CA C 13 54.052 0.3 . 1 . . . . . 7 GLN CA . 51258 1 23 . 1 . 1 7 7 GLN CB C 13 31.320 0.3 . 1 . . . . . 7 GLN CB . 51258 1 24 . 1 . 1 7 7 GLN CG C 13 33.469 0.3 . 1 . . . . . 7 GLN CG . 51258 1 25 . 1 . 1 7 7 GLN N N 15 129.890 0.3 . 1 . . . . . 7 GLN N . 51258 1 26 . 1 . 1 8 8 LEU H H 1 8.685 0.020 . 1 . . . . . 8 LEU H . 51258 1 27 . 1 . 1 8 8 LEU C C 13 177.078 0.3 . 1 . . . . . 8 LEU C . 51258 1 28 . 1 . 1 8 8 LEU CA C 13 53.512 0.3 . 1 . . . . . 8 LEU CA . 51258 1 29 . 1 . 1 8 8 LEU CB C 13 41.475 0.3 . 1 . . . . . 8 LEU CB . 51258 1 30 . 1 . 1 8 8 LEU CG C 13 25.324 0.3 . 1 . . . . . 8 LEU CG . 51258 1 31 . 1 . 1 8 8 LEU CD1 C 13 23.037 0.3 . 1 . . . . . 8 LEU CD1 . 51258 1 32 . 1 . 1 8 8 LEU CD2 C 13 21.298 0.3 . 1 . . . . . 8 LEU CD2 . 51258 1 33 . 1 . 1 8 8 LEU N N 15 118.912 0.3 . 1 . . . . . 8 LEU N . 51258 1 34 . 1 . 1 9 9 ALA H H 1 8.792 0.020 . 1 . . . . . 9 ALA H . 51258 1 35 . 1 . 1 9 9 ALA C C 13 179.616 0.3 . 1 . . . . . 9 ALA C . 51258 1 36 . 1 . 1 9 9 ALA CA C 13 52.580 0.3 . 1 . . . . . 9 ALA CA . 51258 1 37 . 1 . 1 9 9 ALA CB C 13 19.508 0.3 . 1 . . . . . 9 ALA CB . 51258 1 38 . 1 . 1 9 9 ALA N N 15 127.260 0.3 . 1 . . . . . 9 ALA N . 51258 1 39 . 1 . 1 10 10 ASP H H 1 9.192 0.020 . 1 . . . . . 10 ASP H . 51258 1 40 . 1 . 1 10 10 ASP C C 13 178.131 0.3 . 1 . . . . . 10 ASP C . 51258 1 41 . 1 . 1 10 10 ASP CA C 13 57.577 0.3 . 1 . . . . . 10 ASP CA . 51258 1 42 . 1 . 1 10 10 ASP CB C 13 39.856 0.3 . 1 . . . . . 10 ASP CB . 51258 1 43 . 1 . 1 10 10 ASP N N 15 125.518 0.3 . 1 . . . . . 10 ASP N . 51258 1 44 . 1 . 1 11 11 GLU H H 1 8.628 0.020 . 1 . . . . . 11 GLU H . 51258 1 45 . 1 . 1 11 11 GLU C C 13 176.997 0.3 . 1 . . . . . 11 GLU C . 51258 1 46 . 1 . 1 11 11 GLU CA C 13 57.762 0.3 . 1 . . . . . 11 GLU CA . 51258 1 47 . 1 . 1 11 11 GLU CB C 13 28.764 0.3 . 1 . . . . . 11 GLU CB . 51258 1 48 . 1 . 1 11 11 GLU CG C 13 35.940 0.3 . 1 . . . . . 11 GLU CG . 51258 1 49 . 1 . 1 11 11 GLU N N 15 114.959 0.3 . 1 . . . . . 11 GLU N . 51258 1 50 . 1 . 1 12 12 VAL H H 1 7.703 0.020 . 1 . . . . . 12 VAL H . 51258 1 51 . 1 . 1 12 12 VAL C C 13 173.891 0.3 . 1 . . . . . 12 VAL C . 51258 1 52 . 1 . 1 12 12 VAL CA C 13 67.130 0.3 . 1 . . . . . 12 VAL CA . 51258 1 53 . 1 . 1 12 12 VAL CB C 13 30.672 0.3 . 1 . . . . . 12 VAL CB . 51258 1 54 . 1 . 1 12 12 VAL CG1 C 13 23.860 0.3 . 1 . . . . . 12 VAL CG1 . 51258 1 55 . 1 . 1 12 12 VAL CG2 C 13 20.108 0.3 . 1 . . . . . 12 VAL CG2 . 51258 1 56 . 1 . 1 12 12 VAL N N 15 118.459 0.3 . 1 . . . . . 12 VAL N . 51258 1 57 . 1 . 1 13 13 THR H H 1 7.211 0.020 . 1 . . . . . 13 THR H . 51258 1 58 . 1 . 1 13 13 THR C C 13 176.939 0.3 . 1 . . . . . 13 THR C . 51258 1 59 . 1 . 1 13 13 THR CA C 13 65.284 0.3 . 1 . . . . . 13 THR CA . 51258 1 60 . 1 . 1 13 13 THR CB C 13 68.368 0.3 . 1 . . . . . 13 THR CB . 51258 1 61 . 1 . 1 13 13 THR CG2 C 13 22.030 0.3 . 1 . . . . . 13 THR CG2 . 51258 1 62 . 1 . 1 13 13 THR N N 15 108.284 0.3 . 1 . . . . . 13 THR N . 51258 1 63 . 1 . 1 14 14 SER H H 1 7.811 0.020 . 1 . . . . . 14 SER H . 51258 1 64 . 1 . 1 14 14 SER C C 13 175.544 0.3 . 1 . . . . . 14 SER C . 51258 1 65 . 1 . 1 14 14 SER CA C 13 62.049 0.3 . 1 . . . . . 14 SER CA . 51258 1 66 . 1 . 1 14 14 SER CB C 13 68.225 0.3 . 1 . . . . . 14 SER CB . 51258 1 67 . 1 . 1 14 14 SER N N 15 117.756 0.3 . 1 . . . . . 14 SER N . 51258 1 68 . 1 . 1 15 15 VAL H H 1 8.107 0.020 . 1 . . . . . 15 VAL H . 51258 1 69 . 1 . 1 15 15 VAL C C 13 175.584 0.3 . 1 . . . . . 15 VAL C . 51258 1 70 . 1 . 1 15 15 VAL CA C 13 55.537 0.3 . 1 . . . . . 15 VAL CA . 51258 1 71 . 1 . 1 15 15 VAL CG1 C 13 26.697 0.3 . 1 . . . . . 15 VAL CG1 . 51258 1 72 . 1 . 1 15 15 VAL CG2 C 13 24.043 0.3 . 1 . . . . . 15 VAL CG2 . 51258 1 73 . 1 . 1 15 15 VAL N N 15 121.240 0.3 . 1 . . . . . 15 VAL N . 51258 1 74 . 1 . 1 16 16 TYR H H 1 8.874 0.020 . 1 . . . . . 16 TYR H . 51258 1 75 . 1 . 1 16 16 TYR C C 13 176.673 0.3 . 1 . . . . . 16 TYR C . 51258 1 76 . 1 . 1 16 16 TYR CA C 13 61.198 0.3 . 1 . . . . . 16 TYR CA . 51258 1 77 . 1 . 1 16 16 TYR CB C 13 32.818 0.3 . 1 . . . . . 16 TYR CB . 51258 1 78 . 1 . 1 16 16 TYR N N 15 120.362 0.3 . 1 . . . . . 16 TYR N . 51258 1 79 . 1 . 1 17 17 ASN H H 1 8.750 0.020 . 1 . . . . . 17 ASN H . 51258 1 80 . 1 . 1 17 17 ASN C C 13 177.564 0.3 . 1 . . . . . 17 ASN C . 51258 1 81 . 1 . 1 17 17 ASN CA C 13 56.207 0.3 . 1 . . . . . 17 ASN CA . 51258 1 82 . 1 . 1 17 17 ASN CB C 13 37.026 0.3 . 1 . . . . . 17 ASN CB . 51258 1 83 . 1 . 1 17 17 ASN N N 15 118.509 0.3 . 1 . . . . . 17 ASN N . 51258 1 84 . 1 . 1 18 18 ASP H H 1 7.686 0.020 . 1 . . . . . 18 ASP H . 51258 1 85 . 1 . 1 18 18 ASP C C 13 179.022 0.3 . 1 . . . . . 18 ASP C . 51258 1 86 . 1 . 1 18 18 ASP CA C 13 57.260 0.3 . 1 . . . . . 18 ASP CA . 51258 1 87 . 1 . 1 18 18 ASP CB C 13 40.351 0.3 . 1 . . . . . 18 ASP CB . 51258 1 88 . 1 . 1 18 18 ASP N N 15 120.397 0.3 . 1 . . . . . 18 ASP N . 51258 1 89 . 1 . 1 19 19 PHE H H 1 8.465 0.020 . 1 . . . . . 19 PHE H . 51258 1 90 . 1 . 1 19 19 PHE C C 13 175.647 0.3 . 1 . . . . . 19 PHE C . 51258 1 91 . 1 . 1 19 19 PHE CA C 13 60.834 0.3 . 1 . . . . . 19 PHE CA . 51258 1 92 . 1 . 1 19 19 PHE CB C 13 39.860 0.3 . 1 . . . . . 19 PHE CB . 51258 1 93 . 1 . 1 19 19 PHE N N 15 122.616 0.3 . 1 . . . . . 19 PHE N . 51258 1 94 . 1 . 1 20 20 LYS H H 1 8.872 0.020 . 1 . . . . . 20 LYS H . 51258 1 95 . 1 . 1 20 20 LYS C C 13 176.673 0.3 . 1 . . . . . 20 LYS C . 51258 1 96 . 1 . 1 20 20 LYS CA C 13 58.053 0.3 . 1 . . . . . 20 LYS CA . 51258 1 97 . 1 . 1 20 20 LYS CB C 13 32.818 0.3 . 1 . . . . . 20 LYS CB . 51258 1 98 . 1 . 1 20 20 LYS CG C 13 24.409 0.3 . 1 . . . . . 20 LYS CG . 51258 1 99 . 1 . 1 20 20 LYS CD C 13 28.893 0.3 . 1 . . . . . 20 LYS CD . 51258 1 100 . 1 . 1 20 20 LYS CE C 13 42.071 0.3 . 1 . . . . . 20 LYS CE . 51258 1 101 . 1 . 1 20 20 LYS N N 15 120.698 0.3 . 1 . . . . . 20 LYS N . 51258 1 102 . 1 . 1 21 21 LEU H H 1 8.276 0.020 . 1 . . . . . 21 LEU H . 51258 1 103 . 1 . 1 21 21 LEU C C 13 178.860 0.3 . 1 . . . . . 21 LEU C . 51258 1 104 . 1 . 1 21 21 LEU CA C 13 56.135 0.3 . 1 . . . . . 21 LEU CA . 51258 1 105 . 1 . 1 21 21 LEU CB C 13 41.845 0.3 . 1 . . . . . 21 LEU CB . 51258 1 106 . 1 . 1 21 21 LEU CD1 C 13 24.135 0.3 . 1 . . . . . 21 LEU CD1 . 51258 1 107 . 1 . 1 21 21 LEU CD2 C 13 22.854 0.3 . 1 . . . . . 21 LEU CD2 . 51258 1 108 . 1 . 1 21 21 LEU N N 15 116.040 0.3 . 1 . . . . . 21 LEU N . 51258 1 109 . 1 . 1 22 22 SER H H 1 7.412 0.020 . 1 . . . . . 22 SER H . 51258 1 110 . 1 . 1 22 22 SER C C 13 174.242 0.3 . 1 . . . . . 22 SER C . 51258 1 111 . 1 . 1 22 22 SER CA C 13 57.977 0.3 . 1 . . . . . 22 SER CA . 51258 1 112 . 1 . 1 22 22 SER CB C 13 64.282 0.3 . 1 . . . . . 22 SER CB . 51258 1 113 . 1 . 1 22 22 SER N N 15 110.291 0.3 . 1 . . . . . 22 SER N . 51258 1 114 . 1 . 1 23 23 HIS H H 1 7.124 0.020 . 1 . . . . . 23 HIS H . 51258 1 115 . 1 . 1 23 23 HIS C C 13 175.350 0.3 . 1 . . . . . 23 HIS C . 51258 1 116 . 1 . 1 23 23 HIS CA C 13 55.505 0.3 . 1 . . . . . 23 HIS CA . 51258 1 117 . 1 . 1 23 23 HIS CB C 13 25.534 0.3 . 1 . . . . . 23 HIS CB . 51258 1 118 . 1 . 1 23 23 HIS N N 15 116.073 0.3 . 1 . . . . . 23 HIS N . 51258 1 119 . 1 . 1 24 24 LYS H H 1 7.077 0.020 . 1 . . . . . 24 LYS H . 51258 1 120 . 1 . 1 24 24 LYS C C 13 174.903 0.3 . 1 . . . . . 24 LYS C . 51258 1 121 . 1 . 1 24 24 LYS CA C 13 58.014 0.3 . 1 . . . . . 24 LYS CA . 51258 1 122 . 1 . 1 24 24 LYS CB C 13 33.530 0.3 . 1 . . . . . 24 LYS CB . 51258 1 123 . 1 . 1 24 24 LYS CG C 13 24.409 0.3 . 1 . . . . . 24 LYS CG . 51258 1 124 . 1 . 1 24 24 LYS CD C 13 29.076 0.3 . 1 . . . . . 24 LYS CD . 51258 1 125 . 1 . 1 24 24 LYS CE C 13 41.430 0.3 . 1 . . . . . 24 LYS CE . 51258 1 126 . 1 . 1 24 24 LYS N N 15 114.055 0.3 . 1 . . . . . 24 LYS N . 51258 1 127 . 1 . 1 25 25 TYR H H 1 6.926 0.020 . 1 . . . . . 25 TYR H . 51258 1 128 . 1 . 1 25 25 TYR C C 13 173.202 0.3 . 1 . . . . . 25 TYR C . 51258 1 129 . 1 . 1 25 25 TYR CA C 13 53.534 0.3 . 1 . . . . . 25 TYR CA . 51258 1 130 . 1 . 1 25 25 TYR CB C 13 41.833 0.3 . 1 . . . . . 25 TYR CB . 51258 1 131 . 1 . 1 25 25 TYR N N 15 111.596 0.3 . 1 . . . . . 25 TYR N . 51258 1 132 . 1 . 1 26 26 ARG H H 1 8.106 0.020 . 1 . . . . . 26 ARG H . 51258 1 133 . 1 . 1 26 26 ARG C C 13 176.079 0.3 . 1 . . . . . 26 ARG C . 51258 1 134 . 1 . 1 26 26 ARG CA C 13 52.888 0.3 . 1 . . . . . 26 ARG CA . 51258 1 135 . 1 . 1 26 26 ARG N N 15 121.318 0.3 . 1 . . . . . 26 ARG N . 51258 1 136 . 1 . 1 27 27 TYR C C 13 172.505 0.3 . 1 . . . . . 27 TYR C . 51258 1 137 . 1 . 1 27 27 TYR CA C 13 54.822 0.3 . 1 . . . . . 27 TYR CA . 51258 1 138 . 1 . 1 27 27 TYR CB C 13 39.872 0.3 . 1 . . . . . 27 TYR CB . 51258 1 139 . 1 . 1 28 28 ILE H H 1 8.380 0.020 . 1 . . . . . 28 ILE H . 51258 1 140 . 1 . 1 28 28 ILE C C 13 174.242 0.3 . 1 . . . . . 28 ILE C . 51258 1 141 . 1 . 1 28 28 ILE CA C 13 59.627 0.3 . 1 . . . . . 28 ILE CA . 51258 1 142 . 1 . 1 28 28 ILE CB C 13 42.246 0.3 . 1 . . . . . 28 ILE CB . 51258 1 143 . 1 . 1 28 28 ILE CG1 C 13 33.194 0.3 . 1 . . . . . 28 ILE CG1 . 51258 1 144 . 1 . 1 28 28 ILE CG2 C 13 18.095 0.3 . 1 . . . . . 28 ILE CG2 . 51258 1 145 . 1 . 1 28 28 ILE CD1 C 13 14.618 0.3 . 1 . . . . . 28 ILE CD1 . 51258 1 146 . 1 . 1 28 28 ILE N N 15 116.798 0.3 . 1 . . . . . 28 ILE N . 51258 1 147 . 1 . 1 29 29 VAL H H 1 8.805 0.020 . 1 . . . . . 29 VAL H . 51258 1 148 . 1 . 1 29 29 VAL C C 13 174.837 0.3 . 1 . . . . . 29 VAL C . 51258 1 149 . 1 . 1 29 29 VAL CA C 13 61.503 0.3 . 1 . . . . . 29 VAL CA . 51258 1 150 . 1 . 1 29 29 VAL CB C 13 33.507 0.3 . 1 . . . . . 29 VAL CB . 51258 1 151 . 1 . 1 29 29 VAL CG1 C 13 21.847 0.3 . 1 . . . . . 29 VAL CG1 . 51258 1 152 . 1 . 1 29 29 VAL CG2 C 13 20.200 0.3 . 1 . . . . . 29 VAL CG2 . 51258 1 153 . 1 . 1 29 29 VAL N N 15 124.465 0.3 . 1 . . . . . 29 VAL N . 51258 1 154 . 1 . 1 30 30 PHE H H 1 9.709 0.020 . 1 . . . . . 30 PHE H . 51258 1 155 . 1 . 1 30 30 PHE C C 13 173.810 0.3 . 1 . . . . . 30 PHE C . 51258 1 156 . 1 . 1 30 30 PHE CA C 13 55.909 0.3 . 1 . . . . . 30 PHE CA . 51258 1 157 . 1 . 1 30 30 PHE CB C 13 41.679 0.3 . 1 . . . . . 30 PHE CB . 51258 1 158 . 1 . 1 30 30 PHE N N 15 126.441 0.3 . 1 . . . . . 30 PHE N . 51258 1 159 . 1 . 1 31 31 LYS H H 1 9.135 0.020 . 1 . . . . . 31 LYS H . 51258 1 160 . 1 . 1 31 31 LYS C C 13 174.053 0.3 . 1 . . . . . 31 LYS C . 51258 1 161 . 1 . 1 31 31 LYS CA C 13 53.474 0.3 . 1 . . . . . 31 LYS CA . 51258 1 162 . 1 . 1 31 31 LYS CB C 13 36.796 0.3 . 1 . . . . . 31 LYS CB . 51258 1 163 . 1 . 1 31 31 LYS N N 15 116.950 0.3 . 1 . . . . . 31 LYS N . 51258 1 164 . 1 . 1 32 32 MET H H 1 8.398 0.020 . 1 . . . . . 32 MET H . 51258 1 165 . 1 . 1 32 32 MET C C 13 176.980 0.3 . 1 . . . . . 32 MET C . 51258 1 166 . 1 . 1 32 32 MET CA C 13 54.851 0.3 . 1 . . . . . 32 MET CA . 51258 1 167 . 1 . 1 32 32 MET CB C 13 33.631 0.3 . 1 . . . . . 32 MET CB . 51258 1 168 . 1 . 1 32 32 MET CG C 13 34.384 0.3 . 1 . . . . . 32 MET CG . 51258 1 169 . 1 . 1 32 32 MET N N 15 117.061 0.3 . 1 . . . . . 32 MET N . 51258 1 170 . 1 . 1 33 33 ASN H H 1 8.795 0.020 . 1 . . . . . 33 ASN H . 51258 1 171 . 1 . 1 33 33 ASN C C 13 175.701 0.3 . 1 . . . . . 33 ASN C . 51258 1 172 . 1 . 1 33 33 ASN CA C 13 51.916 0.3 . 1 . . . . . 33 ASN CA . 51258 1 173 . 1 . 1 33 33 ASN CB C 13 36.810 0.3 . 1 . . . . . 33 ASN CB . 51258 1 174 . 1 . 1 33 33 ASN N N 15 119.911 0.3 . 1 . . . . . 33 ASN N . 51258 1 175 . 1 . 1 34 34 ASP H H 1 8.725 0.020 . 1 . . . . . 34 ASP H . 51258 1 176 . 1 . 1 34 34 ASP C C 13 178.525 0.3 . 1 . . . . . 34 ASP C . 51258 1 177 . 1 . 1 34 34 ASP CA C 13 57.531 0.3 . 1 . . . . . 34 ASP CA . 51258 1 178 . 1 . 1 34 34 ASP CB C 13 39.626 0.3 . 1 . . . . . 34 ASP CB . 51258 1 179 . 1 . 1 34 34 ASP N N 15 121.225 0.3 . 1 . . . . . 34 ASP N . 51258 1 180 . 1 . 1 35 35 GLY H H 1 8.337 0.020 . 1 . . . . . 35 GLY H . 51258 1 181 . 1 . 1 35 35 GLY C C 13 172.773 0.3 . 1 . . . . . 35 GLY C . 51258 1 182 . 1 . 1 35 35 GLY CA C 13 44.753 0.3 . 1 . . . . . 35 GLY CA . 51258 1 183 . 1 . 1 35 35 GLY N N 15 105.385 0.3 . 1 . . . . . 35 GLY N . 51258 1 184 . 1 . 1 36 36 MET H H 1 8.110 0.020 . 1 . . . . . 36 MET H . 51258 1 185 . 1 . 1 36 36 MET C C 13 173.405 0.3 . 1 . . . . . 36 MET C . 51258 1 186 . 1 . 1 36 36 MET CA C 13 56.617 0.3 . 1 . . . . . 36 MET CA . 51258 1 187 . 1 . 1 36 36 MET CB C 13 29.148 0.3 . 1 . . . . . 36 MET CB . 51258 1 188 . 1 . 1 36 36 MET CG C 13 32.737 0.3 . 1 . . . . . 36 MET CG . 51258 1 189 . 1 . 1 36 36 MET N N 15 116.285 0.3 . 1 . . . . . 36 MET N . 51258 1 190 . 1 . 1 37 37 THR H H 1 9.089 0.020 . 1 . . . . . 37 THR H . 51258 1 191 . 1 . 1 37 37 THR C C 13 175.441 0.3 . 1 . . . . . 37 THR C . 51258 1 192 . 1 . 1 37 37 THR CA C 13 61.483 0.3 . 1 . . . . . 37 THR CA . 51258 1 193 . 1 . 1 37 37 THR CB C 13 70.522 0.3 . 1 . . . . . 37 THR CB . 51258 1 194 . 1 . 1 37 37 THR CG2 C 13 21.808 0.3 . 1 . . . . . 37 THR CG2 . 51258 1 195 . 1 . 1 37 37 THR N N 15 104.903 0.3 . 1 . . . . . 37 THR N . 51258 1 196 . 1 . 1 38 38 GLU H H 1 7.702 0.020 . 1 . . . . . 38 GLU H . 51258 1 197 . 1 . 1 38 38 GLU C C 13 174.242 0.3 . 1 . . . . . 38 GLU C . 51258 1 198 . 1 . 1 38 38 GLU CA C 13 54.586 0.3 . 1 . . . . . 38 GLU CA . 51258 1 199 . 1 . 1 38 38 GLU CB C 13 34.348 0.3 . 1 . . . . . 38 GLU CB . 51258 1 200 . 1 . 1 38 38 GLU CG C 13 36.046 0.3 . 1 . . . . . 38 GLU CG . 51258 1 201 . 1 . 1 38 38 GLU N N 15 121.897 0.3 . 1 . . . . . 38 GLU N . 51258 1 202 . 1 . 1 39 39 VAL H H 1 8.353 0.020 . 1 . . . . . 39 VAL H . 51258 1 203 . 1 . 1 39 39 VAL C C 13 173.958 0.3 . 1 . . . . . 39 VAL C . 51258 1 204 . 1 . 1 39 39 VAL CA C 13 61.667 0.3 . 1 . . . . . 39 VAL CA . 51258 1 205 . 1 . 1 39 39 VAL CB C 13 32.215 0.3 . 1 . . . . . 39 VAL CB . 51258 1 206 . 1 . 1 39 39 VAL CG1 C 13 22.082 0.3 . 1 . . . . . 39 VAL CG1 . 51258 1 207 . 1 . 1 39 39 VAL CG2 C 13 21.626 0.3 . 1 . . . . . 39 VAL CG2 . 51258 1 208 . 1 . 1 39 39 VAL N N 15 122.296 0.3 . 1 . . . . . 39 VAL N . 51258 1 209 . 1 . 1 40 40 VAL H H 1 9.383 0.020 . 1 . . . . . 40 VAL H . 51258 1 210 . 1 . 1 40 40 VAL C C 13 175.566 0.3 . 1 . . . . . 40 VAL C . 51258 1 211 . 1 . 1 40 40 VAL CA C 13 58.840 0.3 . 1 . . . . . 40 VAL CA . 51258 1 212 . 1 . 1 40 40 VAL CB C 13 34.501 0.3 . 1 . . . . . 40 VAL CB . 51258 1 213 . 1 . 1 40 40 VAL CG1 C 13 21.808 0.3 . 1 . . . . . 40 VAL CG1 . 51258 1 214 . 1 . 1 40 40 VAL CG2 C 13 17.975 0.3 . 1 . . . . . 40 VAL CG2 . 51258 1 215 . 1 . 1 40 40 VAL N N 15 117.869 0.3 . 1 . . . . . 40 VAL N . 51258 1 216 . 1 . 1 41 41 VAL H H 1 9.068 0.020 . 1 . . . . . 41 VAL H . 51258 1 217 . 1 . 1 41 41 VAL C C 13 175.728 0.3 . 1 . . . . . 41 VAL C . 51258 1 218 . 1 . 1 41 41 VAL CA C 13 63.621 0.3 . 1 . . . . . 41 VAL CA . 51258 1 219 . 1 . 1 41 41 VAL CB C 13 32.028 0.3 . 1 . . . . . 41 VAL CB . 51258 1 220 . 1 . 1 41 41 VAL CG2 C 13 26.006 0.3 . 1 . . . . . 41 VAL CG2 . 51258 1 221 . 1 . 1 41 41 VAL N N 15 121.011 0.3 . 1 . . . . . 41 VAL N . 51258 1 222 . 1 . 1 42 42 GLU H H 1 8.623 0.020 . 1 . . . . . 42 GLU H . 51258 1 223 . 1 . 1 42 42 GLU C C 13 177.415 0.3 . 1 . . . . . 42 GLU C . 51258 1 224 . 1 . 1 42 42 GLU CA C 13 59.333 0.3 . 1 . . . . . 42 GLU CA . 51258 1 225 . 1 . 1 42 42 GLU CB C 13 30.171 0.3 . 1 . . . . . 42 GLU CB . 51258 1 226 . 1 . 1 42 42 GLU CG C 13 36.137 0.3 . 1 . . . . . 42 GLU CG . 51258 1 227 . 1 . 1 42 42 GLU N N 15 119.413 0.3 . 1 . . . . . 42 GLU N . 51258 1 228 . 1 . 1 43 43 LYS H H 1 8.219 0.020 . 1 . . . . . 43 LYS H . 51258 1 229 . 1 . 1 43 43 LYS C C 13 174.729 0.3 . 1 . . . . . 43 LYS C . 51258 1 230 . 1 . 1 43 43 LYS CA C 13 54.566 0.3 . 1 . . . . . 43 LYS CA . 51258 1 231 . 1 . 1 43 43 LYS CB C 13 32.958 0.3 . 1 . . . . . 43 LYS CB . 51258 1 232 . 1 . 1 43 43 LYS CG C 13 24.911 0.3 . 1 . . . . . 43 LYS CG . 51258 1 233 . 1 . 1 43 43 LYS CD C 13 28.927 0.3 . 1 . . . . . 43 LYS CD . 51258 1 234 . 1 . 1 43 43 LYS CE C 13 41.887 0.3 . 1 . . . . . 43 LYS CE . 51258 1 235 . 1 . 1 43 43 LYS N N 15 111.983 0.3 . 1 . . . . . 43 LYS N . 51258 1 236 . 1 . 1 44 44 THR H H 1 6.794 0.020 . 1 . . . . . 44 THR H . 51258 1 237 . 1 . 1 44 44 THR C C 13 169.895 0.3 . 1 . . . . . 44 THR C . 51258 1 238 . 1 . 1 44 44 THR CA C 13 57.238 0.3 . 1 . . . . . 44 THR CA . 51258 1 239 . 1 . 1 44 44 THR CB C 13 65.956 0.3 . 1 . . . . . 44 THR CB . 51258 1 240 . 1 . 1 44 44 THR CG2 C 13 30.022 0.3 . 1 . . . . . 44 THR CG2 . 51258 1 241 . 1 . 1 44 44 THR N N 15 112.981 0.3 . 1 . . . . . 44 THR N . 51258 1 242 . 1 . 1 45 45 ALA H H 1 7.912 0.020 . 1 . . . . . 45 ALA H . 51258 1 243 . 1 . 1 45 45 ALA C C 13 176.565 0.3 . 1 . . . . . 45 ALA C . 51258 1 244 . 1 . 1 45 45 ALA CA C 13 50.668 0.3 . 1 . . . . . 45 ALA CA . 51258 1 245 . 1 . 1 45 45 ALA CB C 13 19.048 0.3 . 1 . . . . . 45 ALA CB . 51258 1 246 . 1 . 1 45 45 ALA N N 15 124.981 0.3 . 1 . . . . . 45 ALA N . 51258 1 247 . 1 . 1 46 46 GLU H H 1 8.710 0.020 . 1 . . . . . 46 GLU H . 51258 1 248 . 1 . 1 46 46 GLU C C 13 175.944 0.3 . 1 . . . . . 46 GLU C . 51258 1 249 . 1 . 1 46 46 GLU CA C 13 53.784 0.3 . 1 . . . . . 46 GLU CA . 51258 1 250 . 1 . 1 46 46 GLU CB C 13 27.366 0.3 . 1 . . . . . 46 GLU CB . 51258 1 251 . 1 . 1 46 46 GLU CG C 13 36.046 0.3 . 1 . . . . . 46 GLU CG . 51258 1 252 . 1 . 1 46 46 GLU N N 15 114.202 0.3 . 1 . . . . . 46 GLU N . 51258 1 253 . 1 . 1 47 47 LYS H H 1 8.208 0.020 . 1 . . . . . 47 LYS H . 51258 1 254 . 1 . 1 47 47 LYS C C 13 176.128 0.3 . 1 . . . . . 47 LYS C . 51258 1 255 . 1 . 1 47 47 LYS CA C 13 59.345 0.3 . 1 . . . . . 47 LYS CA . 51258 1 256 . 1 . 1 47 47 LYS CB C 13 32.283 0.3 . 1 . . . . . 47 LYS CB . 51258 1 257 . 1 . 1 47 47 LYS CG C 13 23.725 0.3 . 1 . . . . . 47 LYS CG . 51258 1 258 . 1 . 1 47 47 LYS CD C 13 28.653 0.3 . 1 . . . . . 47 LYS CD . 51258 1 259 . 1 . 1 47 47 LYS CE C 13 41.431 0.3 . 1 . . . . . 47 LYS CE . 51258 1 260 . 1 . 1 47 47 LYS N N 15 119.783 0.3 . 1 . . . . . 47 LYS N . 51258 1 261 . 1 . 1 48 48 ASN H H 1 8.210 0.020 . 1 . . . . . 48 ASN H . 51258 1 262 . 1 . 1 48 48 ASN C C 13 175.485 0.3 . 1 . . . . . 48 ASN C . 51258 1 263 . 1 . 1 48 48 ASN CA C 13 52.718 0.3 . 1 . . . . . 48 ASN CA . 51258 1 264 . 1 . 1 48 48 ASN CB C 13 37.054 0.3 . 1 . . . . . 48 ASN CB . 51258 1 265 . 1 . 1 48 48 ASN N N 15 113.199 0.3 . 1 . . . . . 48 ASN N . 51258 1 266 . 1 . 1 49 49 ALA H H 1 7.737 0.020 . 1 . . . . . 49 ALA H . 51258 1 267 . 1 . 1 49 49 ALA C C 13 176.484 0.3 . 1 . . . . . 49 ALA C . 51258 1 268 . 1 . 1 49 49 ALA CA C 13 52.909 0.3 . 1 . . . . . 49 ALA CA . 51258 1 269 . 1 . 1 49 49 ALA CB C 13 20.392 0.3 . 1 . . . . . 49 ALA CB . 51258 1 270 . 1 . 1 49 49 ALA N N 15 124.228 0.3 . 1 . . . . . 49 ALA N . 51258 1 271 . 1 . 1 50 50 THR H H 1 9.126 0.020 . 1 . . . . . 50 THR H . 51258 1 272 . 1 . 1 50 50 THR C C 13 175.836 0.3 . 1 . . . . . 50 THR C . 51258 1 273 . 1 . 1 50 50 THR CA C 13 59.659 0.3 . 1 . . . . . 50 THR CA . 51258 1 274 . 1 . 1 50 50 THR CB C 13 72.903 0.3 . 1 . . . . . 50 THR CB . 51258 1 275 . 1 . 1 50 50 THR CG2 C 13 21.260 0.3 . 1 . . . . . 50 THR CG2 . 51258 1 276 . 1 . 1 50 50 THR N N 15 110.610 0.3 . 1 . . . . . 50 THR N . 51258 1 277 . 1 . 1 51 51 TYR H H 1 8.933 0.020 . 1 . . . . . 51 TYR H . 51258 1 278 . 1 . 1 51 51 TYR C C 13 177.240 0.3 . 1 . . . . . 51 TYR C . 51258 1 279 . 1 . 1 51 51 TYR CA C 13 62.097 0.3 . 1 . . . . . 51 TYR CA . 51258 1 280 . 1 . 1 51 51 TYR CB C 13 38.307 0.3 . 1 . . . . . 51 TYR CB . 51258 1 281 . 1 . 1 51 51 TYR N N 15 122.946 0.3 . 1 . . . . . 51 TYR N . 51258 1 282 . 1 . 1 52 52 ASP H H 1 7.760 0.020 . 1 . . . . . 52 ASP H . 51258 1 283 . 1 . 1 52 52 ASP C C 13 178.833 0.3 . 1 . . . . . 52 ASP C . 51258 1 284 . 1 . 1 52 52 ASP CA C 13 57.130 0.3 . 1 . . . . . 52 ASP CA . 51258 1 285 . 1 . 1 52 52 ASP CB C 13 40.765 0.3 . 1 . . . . . 52 ASP CB . 51258 1 286 . 1 . 1 52 52 ASP N N 15 114.364 0.3 . 1 . . . . . 52 ASP N . 51258 1 287 . 1 . 1 53 53 ASP H H 1 7.542 0.020 . 1 . . . . . 53 ASP H . 51258 1 288 . 1 . 1 53 53 ASP C C 13 177.429 0.3 . 1 . . . . . 53 ASP C . 51258 1 289 . 1 . 1 53 53 ASP CA C 13 57.377 0.3 . 1 . . . . . 53 ASP CA . 51258 1 290 . 1 . 1 53 53 ASP CB C 13 40.238 0.3 . 1 . . . . . 53 ASP CB . 51258 1 291 . 1 . 1 53 53 ASP N N 15 120.372 0.3 . 1 . . . . . 53 ASP N . 51258 1 292 . 1 . 1 54 54 PHE H H 1 7.354 0.020 . 1 . . . . . 54 PHE H . 51258 1 293 . 1 . 1 54 54 PHE C C 13 176.025 0.3 . 1 . . . . . 54 PHE C . 51258 1 294 . 1 . 1 54 54 PHE CA C 13 59.339 0.3 . 1 . . . . . 54 PHE CA . 51258 1 295 . 1 . 1 54 54 PHE CB C 13 38.097 0.3 . 1 . . . . . 54 PHE CB . 51258 1 296 . 1 . 1 54 54 PHE N N 15 121.419 0.3 . 1 . . . . . 54 PHE N . 51258 1 297 . 1 . 1 55 55 LEU H H 1 7.486 0.020 . 1 . . . . . 55 LEU H . 51258 1 298 . 1 . 1 55 55 LEU C C 13 180.264 0.3 . 1 . . . . . 55 LEU C . 51258 1 299 . 1 . 1 55 55 LEU CA C 13 56.966 0.3 . 1 . . . . . 55 LEU CA . 51258 1 300 . 1 . 1 55 55 LEU CB C 13 40.838 0.3 . 1 . . . . . 55 LEU CB . 51258 1 301 . 1 . 1 55 55 LEU CG C 13 25.276 0.3 . 1 . . . . . 55 LEU CG . 51258 1 302 . 1 . 1 55 55 LEU CD1 C 13 22.812 0.3 . 1 . . . . . 55 LEU CD1 . 51258 1 303 . 1 . 1 55 55 LEU CD2 C 13 21.260 0.3 . 1 . . . . . 55 LEU CD2 . 51258 1 304 . 1 . 1 55 55 LEU N N 15 115.297 0.3 . 1 . . . . . 55 LEU N . 51258 1 305 . 1 . 1 56 56 LYS H H 1 7.041 0.020 . 1 . . . . . 56 LYS H . 51258 1 306 . 1 . 1 56 56 LYS C C 13 175.350 0.3 . 1 . . . . . 56 LYS C . 51258 1 307 . 1 . 1 56 56 LYS CA C 13 57.279 0.3 . 1 . . . . . 56 LYS CA . 51258 1 308 . 1 . 1 56 56 LYS CB C 13 31.925 0.3 . 1 . . . . . 56 LYS CB . 51258 1 309 . 1 . 1 56 56 LYS CG C 13 25.003 0.3 . 1 . . . . . 56 LYS CG . 51258 1 310 . 1 . 1 56 56 LYS CD C 13 28.836 0.3 . 1 . . . . . 56 LYS CD . 51258 1 311 . 1 . 1 56 56 LYS CE C 13 41.979 0.3 . 1 . . . . . 56 LYS CE . 51258 1 312 . 1 . 1 56 56 LYS N N 15 115.942 0.3 . 1 . . . . . 56 LYS N . 51258 1 313 . 1 . 1 57 57 ASP H H 1 7.351 0.020 . 1 . . . . . 57 ASP H . 51258 1 314 . 1 . 1 57 57 ASP C C 13 174.891 0.3 . 1 . . . . . 57 ASP C . 51258 1 315 . 1 . 1 57 57 ASP CA C 13 54.063 0.3 . 1 . . . . . 57 ASP CA . 51258 1 316 . 1 . 1 57 57 ASP CB C 13 41.099 0.3 . 1 . . . . . 57 ASP CB . 51258 1 317 . 1 . 1 57 57 ASP N N 15 119.566 0.3 . 1 . . . . . 57 ASP N . 51258 1 318 . 1 . 1 58 58 LEU H H 1 6.406 0.020 . 1 . . . . . 58 LEU H . 51258 1 319 . 1 . 1 58 58 LEU C C 13 180.399 0.3 . 1 . . . . . 58 LEU C . 51258 1 320 . 1 . 1 58 58 LEU CA C 13 50.390 0.3 . 1 . . . . . 58 LEU CA . 51258 1 321 . 1 . 1 58 58 LEU CB C 13 38.440 0.3 . 1 . . . . . 58 LEU CB . 51258 1 322 . 1 . 1 58 58 LEU N N 15 121.433 0.3 . 1 . . . . . 58 LEU N . 51258 1 323 . 1 . 1 60 60 GLU C C 13 175.296 0.3 . 1 . . . . . 60 GLU C . 51258 1 324 . 1 . 1 60 60 GLU CA C 13 57.376 0.3 . 1 . . . . . 60 GLU CA . 51258 1 325 . 1 . 1 60 60 GLU CB C 13 31.461 0.3 . 1 . . . . . 60 GLU CB . 51258 1 326 . 1 . 1 60 60 GLU CG C 13 36.776 0.3 . 1 . . . . . 60 GLU CG . 51258 1 327 . 1 . 1 61 61 LYS H H 1 7.685 0.020 . 1 . . . . . 61 LYS H . 51258 1 328 . 1 . 1 61 61 LYS C C 13 173.432 0.3 . 1 . . . . . 61 LYS C . 51258 1 329 . 1 . 1 61 61 LYS CA C 13 54.942 0.3 . 1 . . . . . 61 LYS CA . 51258 1 330 . 1 . 1 61 61 LYS CB C 13 35.995 0.3 . 1 . . . . . 61 LYS CB . 51258 1 331 . 1 . 1 61 61 LYS CG C 13 24.090 0.3 . 1 . . . . . 61 LYS CG . 51258 1 332 . 1 . 1 61 61 LYS CD C 13 28.379 0.3 . 1 . . . . . 61 LYS CD . 51258 1 333 . 1 . 1 61 61 LYS CE C 13 41.887 0.3 . 1 . . . . . 61 LYS CE . 51258 1 334 . 1 . 1 61 61 LYS N N 15 115.524 0.3 . 1 . . . . . 61 LYS N . 51258 1 335 . 1 . 1 62 62 SER H H 1 8.241 0.020 . 1 . . . . . 62 SER H . 51258 1 336 . 1 . 1 62 62 SER C C 13 173.000 0.3 . 1 . . . . . 62 SER C . 51258 1 337 . 1 . 1 62 62 SER CA C 13 58.336 0.3 . 1 . . . . . 62 SER CA . 51258 1 338 . 1 . 1 62 62 SER CB C 13 66.8 0.3 . 1 . . . . . 62 SER CB . 51258 1 339 . 1 . 1 62 62 SER N N 15 113.964 0.3 . 1 . . . . . 62 SER N . 51258 1 340 . 1 . 1 63 63 ALA H H 1 7.312 0.020 . 1 . . . . . 63 ALA H . 51258 1 341 . 1 . 1 63 63 ALA C C 13 177.105 0.3 . 1 . . . . . 63 ALA C . 51258 1 342 . 1 . 1 63 63 ALA CA C 13 50.489 0.3 . 1 . . . . . 63 ALA CA . 51258 1 343 . 1 . 1 63 63 ALA CB C 13 20.043 0.3 . 1 . . . . . 63 ALA CB . 51258 1 344 . 1 . 1 63 63 ALA N N 15 122.857 0.3 . 1 . . . . . 63 ALA N . 51258 1 345 . 1 . 1 64 64 ARG H H 1 8.641 0.020 . 1 . . . . . 64 ARG H . 51258 1 346 . 1 . 1 64 64 ARG C C 13 176.511 0.3 . 1 . . . . . 64 ARG C . 51258 1 347 . 1 . 1 64 64 ARG CA C 13 56.188 0.3 . 1 . . . . . 64 ARG CA . 51258 1 348 . 1 . 1 64 64 ARG CB C 13 29.999 0.3 . 1 . . . . . 64 ARG CB . 51258 1 349 . 1 . 1 64 64 ARG N N 15 120.382 0.3 . 1 . . . . . 64 ARG N . 51258 1 350 . 1 . 1 65 65 TYR H H 1 8.058 0.020 . 1 . . . . . 65 TYR H . 51258 1 351 . 1 . 1 65 65 TYR C C 13 179.265 0.3 . 1 . . . . . 65 TYR C . 51258 1 352 . 1 . 1 65 65 TYR CA C 13 57.331 0.3 . 1 . . . . . 65 TYR CA . 51258 1 353 . 1 . 1 65 65 TYR N N 15 125.465 0.3 . 1 . . . . . 65 TYR N . 51258 1 354 . 1 . 1 66 66 ALA H H 1 7.704 0.020 . 1 . . . . . 66 ALA H . 51258 1 355 . 1 . 1 66 66 ALA C C 13 173.864 0.3 . 1 . . . . . 66 ALA C . 51258 1 356 . 1 . 1 66 66 ALA CA C 13 51.216 0.3 . 1 . . . . . 66 ALA CA . 51258 1 357 . 1 . 1 66 66 ALA CB C 13 21.882 0.3 . 1 . . . . . 66 ALA CB . 51258 1 358 . 1 . 1 66 66 ALA N N 15 118.831 0.3 . 1 . . . . . 66 ALA N . 51258 1 359 . 1 . 1 67 67 VAL H H 1 8.792 0.020 . 1 . . . . . 67 VAL H . 51258 1 360 . 1 . 1 67 67 VAL C C 13 173.486 0.3 . 1 . . . . . 67 VAL C . 51258 1 361 . 1 . 1 67 67 VAL CA C 13 58.982 0.3 . 1 . . . . . 67 VAL CA . 51258 1 362 . 1 . 1 67 67 VAL CB C 13 35.007 0.3 . 1 . . . . . 67 VAL CB . 51258 1 363 . 1 . 1 67 67 VAL CG1 C 13 23.633 0.3 . 1 . . . . . 67 VAL CG1 . 51258 1 364 . 1 . 1 67 67 VAL CG2 C 13 19.800 0.3 . 1 . . . . . 67 VAL CG2 . 51258 1 365 . 1 . 1 67 67 VAL N N 15 111.272 0.3 . 1 . . . . . 67 VAL N . 51258 1 366 . 1 . 1 68 68 TYR H H 1 9.186 0.020 . 1 . . . . . 68 TYR H . 51258 1 367 . 1 . 1 68 68 TYR C C 13 173.756 0.3 . 1 . . . . . 68 TYR C . 51258 1 368 . 1 . 1 68 68 TYR CA C 13 57.237 0.3 . 1 . . . . . 68 TYR CA . 51258 1 369 . 1 . 1 68 68 TYR CB C 13 45.338 0.3 . 1 . . . . . 68 TYR CB . 51258 1 370 . 1 . 1 68 68 TYR N N 15 123.637 0.3 . 1 . . . . . 68 TYR N . 51258 1 371 . 1 . 1 69 69 ASP H H 1 8.034 0.020 . 1 . . . . . 69 ASP H . 51258 1 372 . 1 . 1 69 69 ASP C C 13 173.135 0.3 . 1 . . . . . 69 ASP C . 51258 1 373 . 1 . 1 69 69 ASP CA C 13 53.001 0.3 . 1 . . . . . 69 ASP CA . 51258 1 374 . 1 . 1 69 69 ASP CB C 13 39.780 0.3 . 1 . . . . . 69 ASP CB . 51258 1 375 . 1 . 1 69 69 ASP N N 15 127.823 0.3 . 1 . . . . . 69 ASP N . 51258 1 376 . 1 . 1 70 70 LEU H H 1 9.002 0.020 . 1 . . . . . 70 LEU H . 51258 1 377 . 1 . 1 70 70 LEU C C 13 174.242 0.3 . 1 . . . . . 70 LEU C . 51258 1 378 . 1 . 1 70 70 LEU CA C 13 54.807 0.3 . 1 . . . . . 70 LEU CA . 51258 1 379 . 1 . 1 70 70 LEU CB C 13 44.981 0.3 . 1 . . . . . 70 LEU CB . 51258 1 380 . 1 . 1 70 70 LEU CG C 13 26.280 0.3 . 1 . . . . . 70 LEU CG . 51258 1 381 . 1 . 1 70 70 LEU N N 15 129.338 0.3 . 1 . . . . . 70 LEU N . 51258 1 382 . 1 . 1 71 71 GLU H H 1 8.362 0.020 . 1 . . . . . 71 GLU H . 51258 1 383 . 1 . 1 71 71 GLU C C 13 175.566 0.3 . 1 . . . . . 71 GLU C . 51258 1 384 . 1 . 1 71 71 GLU CA C 13 54.544 0.3 . 1 . . . . . 71 GLU CA . 51258 1 385 . 1 . 1 71 71 GLU CB C 13 32.017 0.3 . 1 . . . . . 71 GLU CB . 51258 1 386 . 1 . 1 71 71 GLU CG C 13 37.233 0.3 . 1 . . . . . 71 GLU CG . 51258 1 387 . 1 . 1 71 71 GLU N N 15 126.546 0.3 . 1 . . . . . 71 GLU N . 51258 1 388 . 1 . 1 72 72 TYR H H 1 8.608 0.020 . 1 . . . . . 72 TYR H . 51258 1 389 . 1 . 1 72 72 TYR C C 13 172.163 0.3 . 1 . . . . . 72 TYR C . 51258 1 390 . 1 . 1 72 72 TYR CA C 13 55.653 0.3 . 1 . . . . . 72 TYR CA . 51258 1 391 . 1 . 1 72 72 TYR CB C 13 39.780 0.3 . 1 . . . . . 72 TYR CB . 51258 1 392 . 1 . 1 72 72 TYR N N 15 120.291 0.3 . 1 . . . . . 72 TYR N . 51258 1 393 . 1 . 1 73 73 ASP H H 1 8.624 0.020 . 1 . . . . . 73 ASP H . 51258 1 394 . 1 . 1 73 73 ASP C C 13 175.809 0.3 . 1 . . . . . 73 ASP C . 51258 1 395 . 1 . 1 73 73 ASP CA C 13 54.115 0.3 . 1 . . . . . 73 ASP CA . 51258 1 396 . 1 . 1 73 73 ASP CB C 13 42.609 0.3 . 1 . . . . . 73 ASP CB . 51258 1 397 . 1 . 1 73 73 ASP N N 15 120.699 0.3 . 1 . . . . . 73 ASP N . 51258 1 398 . 1 . 1 74 74 THR H H 1 7.679 0.020 . 1 . . . . . 74 THR H . 51258 1 399 . 1 . 1 74 74 THR C C 13 174.296 0.3 . 1 . . . . . 74 THR C . 51258 1 400 . 1 . 1 74 74 THR CA C 13 59.783 0.3 . 1 . . . . . 74 THR CA . 51258 1 401 . 1 . 1 74 74 THR CB C 13 70.781 0.3 . 1 . . . . . 74 THR CB . 51258 1 402 . 1 . 1 74 74 THR N N 15 112.867 0.3 . 1 . . . . . 74 THR N . 51258 1 403 . 1 . 1 75 75 PRO C C 13 176.986 0.3 . 1 . . . . . 75 PRO C . 51258 1 404 . 1 . 1 75 75 PRO CA C 13 64.689 0.3 . 1 . . . . . 75 PRO CA . 51258 1 405 . 1 . 1 75 75 PRO CB C 13 31.239 0.3 . 1 . . . . . 75 PRO CB . 51258 1 406 . 1 . 1 75 75 PRO CG C 13 27.558 0.3 . 1 . . . . . 75 PRO CG . 51258 1 407 . 1 . 1 75 75 PRO CD C 13 50.740 0.3 . 1 . . . . . 75 PRO CD . 51258 1 408 . 1 . 1 76 76 GLU H H 1 7.678 0.020 . 1 . . . . . 76 GLU H . 51258 1 409 . 1 . 1 76 76 GLU C C 13 175.458 0.3 . 1 . . . . . 76 GLU C . 51258 1 410 . 1 . 1 76 76 GLU CA C 13 56.164 0.3 . 1 . . . . . 76 GLU CA . 51258 1 411 . 1 . 1 76 76 GLU CB C 13 29.605 0.3 . 1 . . . . . 76 GLU CB . 51258 1 412 . 1 . 1 76 76 GLU CG C 13 36.594 0.3 . 1 . . . . . 76 GLU CG . 51258 1 413 . 1 . 1 76 76 GLU N N 15 113.845 0.3 . 1 . . . . . 76 GLU N . 51258 1 414 . 1 . 1 77 77 GLY H H 1 7.747 0.020 . 1 . . . . . 77 GLY H . 51258 1 415 . 1 . 1 77 77 GLY C C 13 173.621 0.3 . 1 . . . . . 77 GLY C . 51258 1 416 . 1 . 1 77 77 GLY CA C 13 43.362 0.3 . 1 . . . . . 77 GLY CA . 51258 1 417 . 1 . 1 77 77 GLY N N 15 108.929 0.3 . 1 . . . . . 77 GLY N . 51258 1 418 . 1 . 1 78 78 LEU H H 1 8.318 0.020 . 1 . . . . . 78 LEU H . 51258 1 419 . 1 . 1 78 78 LEU C C 13 177.726 0.3 . 1 . . . . . 78 LEU C . 51258 1 420 . 1 . 1 78 78 LEU CA C 13 55.564 0.3 . 1 . . . . . 78 LEU CA . 51258 1 421 . 1 . 1 78 78 LEU CB C 13 42.092 0.3 . 1 . . . . . 78 LEU CB . 51258 1 422 . 1 . 1 78 78 LEU CG C 13 27.102 0.3 . 1 . . . . . 78 LEU CG . 51258 1 423 . 1 . 1 78 78 LEU CD1 C 13 24.272 0.3 . 1 . . . . . 78 LEU CD1 . 51258 1 424 . 1 . 1 78 78 LEU CD2 C 13 23.542 0.3 . 1 . . . . . 78 LEU CD2 . 51258 1 425 . 1 . 1 78 78 LEU N N 15 121.920 0.3 . 1 . . . . . 78 LEU N . 51258 1 426 . 1 . 1 79 79 ARG H H 1 8.845 0.020 . 1 . . . . . 79 ARG H . 51258 1 427 . 1 . 1 79 79 ARG C C 13 173.756 0.3 . 1 . . . . . 79 ARG C . 51258 1 428 . 1 . 1 79 79 ARG CA C 13 52.908 0.3 . 1 . . . . . 79 ARG CA . 51258 1 429 . 1 . 1 79 79 ARG CB C 13 32.283 0.3 . 1 . . . . . 79 ARG CB . 51258 1 430 . 1 . 1 79 79 ARG CG C 13 26.554 0.3 . 1 . . . . . 79 ARG CG . 51258 1 431 . 1 . 1 79 79 ARG CD C 13 42.526 0.3 . 1 . . . . . 79 ARG CD . 51258 1 432 . 1 . 1 79 79 ARG N N 15 125.665 0.3 . 1 . . . . . 79 ARG N . 51258 1 433 . 1 . 1 80 80 GLN H H 1 7.970 0.020 . 1 . . . . . 80 GLN H . 51258 1 434 . 1 . 1 80 80 GLN C C 13 175.593 0.3 . 1 . . . . . 80 GLN C . 51258 1 435 . 1 . 1 80 80 GLN CA C 13 54.391 0.3 . 1 . . . . . 80 GLN CA . 51258 1 436 . 1 . 1 80 80 GLN CB C 13 30.290 0.3 . 1 . . . . . 80 GLN CB . 51258 1 437 . 1 . 1 80 80 GLN CG C 13 33.217 0.3 . 1 . . . . . 80 GLN CG . 51258 1 438 . 1 . 1 80 80 GLN N N 15 119.386 0.3 . 1 . . . . . 80 GLN N . 51258 1 439 . 1 . 1 81 81 LYS H H 1 9.404 0.020 . 1 . . . . . 81 LYS H . 51258 1 440 . 1 . 1 81 81 LYS C C 13 173.783 0.3 . 1 . . . . . 81 LYS C . 51258 1 441 . 1 . 1 81 81 LYS CA C 13 53.789 0.3 . 1 . . . . . 81 LYS CA . 51258 1 442 . 1 . 1 81 81 LYS CB C 13 37.026 0.3 . 1 . . . . . 81 LYS CB . 51258 1 443 . 1 . 1 81 81 LYS N N 15 124.543 0.3 . 1 . . . . . 81 LYS N . 51258 1 444 . 1 . 1 82 82 ILE C C 13 175.447 0.3 . 1 . . . . . 82 ILE C . 51258 1 445 . 1 . 1 82 82 ILE CA C 13 61.483 0.3 . 1 . . . . . 82 ILE CA . 51258 1 446 . 1 . 1 82 82 ILE CB C 13 37.190 0.3 . 1 . . . . . 82 ILE CB . 51258 1 447 . 1 . 1 82 82 ILE CG1 C 13 28.106 0.3 . 1 . . . . . 82 ILE CG1 . 51258 1 448 . 1 . 1 82 82 ILE CG2 C 13 17.610 0.3 . 1 . . . . . 82 ILE CG2 . 51258 1 449 . 1 . 1 82 82 ILE CD1 C 13 12.772 0.3 . 1 . . . . . 82 ILE CD1 . 51258 1 450 . 1 . 1 83 83 ILE H H 1 7.475 0.020 . 1 . . . . . 83 ILE H . 51258 1 451 . 1 . 1 83 83 ILE C C 13 174.513 0.3 . 1 . . . . . 83 ILE C . 51258 1 452 . 1 . 1 83 83 ILE CA C 13 53.407 0.3 . 1 . . . . . 83 ILE CA . 51258 1 453 . 1 . 1 83 83 ILE CB C 13 37.587 0.3 . 1 . . . . . 83 ILE CB . 51258 1 454 . 1 . 1 83 83 ILE CG1 C 13 27.649 0.3 . 1 . . . . . 83 ILE CG1 . 51258 1 455 . 1 . 1 83 83 ILE CG2 C 13 17.884 0.3 . 1 . . . . . 83 ILE CG2 . 51258 1 456 . 1 . 1 83 83 ILE N N 15 123.512 0.3 . 1 . . . . . 83 ILE N . 51258 1 457 . 1 . 1 84 84 PHE H H 1 8.910 0.020 . 1 . . . . . 84 PHE H . 51258 1 458 . 1 . 1 84 84 PHE C C 13 172.946 0.3 . 1 . . . . . 84 PHE C . 51258 1 459 . 1 . 1 84 84 PHE CA C 13 56.152 0.3 . 1 . . . . . 84 PHE CA . 51258 1 460 . 1 . 1 84 84 PHE CB C 13 42.511 0.3 . 1 . . . . . 84 PHE CB . 51258 1 461 . 1 . 1 84 84 PHE N N 15 126.672 0.3 . 1 . . . . . 84 PHE N . 51258 1 462 . 1 . 1 85 85 TYR H H 1 8.791 0.020 . 1 . . . . . 85 TYR H . 51258 1 463 . 1 . 1 85 85 TYR C C 13 173.189 0.3 . 1 . . . . . 85 TYR C . 51258 1 464 . 1 . 1 85 85 TYR CA C 13 54.197 0.3 . 1 . . . . . 85 TYR CA . 51258 1 465 . 1 . 1 85 85 TYR CB C 13 43.642 0.3 . 1 . . . . . 85 TYR CB . 51258 1 466 . 1 . 1 85 85 TYR N N 15 121.388 0.3 . 1 . . . . . 85 TYR N . 51258 1 467 . 1 . 1 86 86 LEU H H 1 8.649 0.020 . 1 . . . . . 86 LEU H . 51258 1 468 . 1 . 1 86 86 LEU C C 13 181.527 0.3 . 1 . . . . . 86 LEU C . 51258 1 469 . 1 . 1 86 86 LEU CA C 13 61.341 0.3 . 1 . . . . . 86 LEU CA . 51258 1 470 . 1 . 1 86 86 LEU CB C 13 37.679 0.3 . 1 . . . . . 86 LEU CB . 51258 1 471 . 1 . 1 86 86 LEU N N 15 120.810 0.3 . 1 . . . . . 86 LEU N . 51258 1 472 . 1 . 1 87 87 TRP H H 1 8.397 0.020 . 1 . . . . . 87 TRP H . 51258 1 473 . 1 . 1 87 87 TRP C C 13 177.024 0.3 . 1 . . . . . 87 TRP C . 51258 1 474 . 1 . 1 87 87 TRP CA C 13 54.751 0.3 . 1 . . . . . 87 TRP CA . 51258 1 475 . 1 . 1 87 87 TRP CB C 13 33.469 0.3 . 1 . . . . . 87 TRP CB . 51258 1 476 . 1 . 1 87 87 TRP N N 15 117.295 0.3 . 1 . . . . . 87 TRP N . 51258 1 477 . 1 . 1 88 88 THR H H 1 8.077 0.020 . 1 . . . . . 88 THR H . 51258 1 478 . 1 . 1 88 88 THR C C 13 171.974 0.3 . 1 . . . . . 88 THR C . 51258 1 479 . 1 . 1 88 88 THR CA C 13 54.252 0.3 . 1 . . . . . 88 THR CA . 51258 1 480 . 1 . 1 88 88 THR CB C 13 69.955 0.3 . 1 . . . . . 88 THR CB . 51258 1 481 . 1 . 1 88 88 THR N N 15 112.954 0.3 . 1 . . . . . 88 THR N . 51258 1 482 . 1 . 1 89 89 PRO C C 13 177.038 0.3 . 1 . . . . . 89 PRO C . 51258 1 483 . 1 . 1 89 89 PRO CA C 13 61.376 0.3 . 1 . . . . . 89 PRO CA . 51258 1 484 . 1 . 1 89 89 PRO CB C 13 31.212 0.3 . 1 . . . . . 89 PRO CB . 51258 1 485 . 1 . 1 89 89 PRO CG C 13 27.376 0.3 . 1 . . . . . 89 PRO CG . 51258 1 486 . 1 . 1 89 89 PRO CD C 13 53.479 0.3 . 1 . . . . . 89 PRO CD . 51258 1 487 . 1 . 1 90 90 GLU H H 1 8.086 0.020 . 1 . . . . . 90 GLU H . 51258 1 488 . 1 . 1 90 90 GLU C C 13 177.294 0.3 . 1 . . . . . 90 GLU C . 51258 1 489 . 1 . 1 90 90 GLU CA C 13 58.491 0.3 . 1 . . . . . 90 GLU CA . 51258 1 490 . 1 . 1 90 90 GLU CB C 13 29.308 0.3 . 1 . . . . . 90 GLU CB . 51258 1 491 . 1 . 1 90 90 GLU CG C 13 35.133 0.3 . 1 . . . . . 90 GLU CG . 51258 1 492 . 1 . 1 90 90 GLU N N 15 120.622 0.3 . 1 . . . . . 90 GLU N . 51258 1 493 . 1 . 1 91 91 GLY H H 1 8.593 0.020 . 1 . . . . . 91 GLY H . 51258 1 494 . 1 . 1 91 91 GLY C C 13 174.513 0.3 . 1 . . . . . 91 GLY C . 51258 1 495 . 1 . 1 91 91 GLY CA C 13 44.783 0.3 . 1 . . . . . 91 GLY CA . 51258 1 496 . 1 . 1 91 91 GLY N N 15 106.309 0.3 . 1 . . . . . 91 GLY N . 51258 1 497 . 1 . 1 92 92 CYS H H 1 7.573 0.020 . 1 . . . . . 92 CYS H . 51258 1 498 . 1 . 1 92 92 CYS C C 13 173.945 0.3 . 1 . . . . . 92 CYS C . 51258 1 499 . 1 . 1 92 92 CYS CA C 13 57.763 0.3 . 1 . . . . . 92 CYS CA . 51258 1 500 . 1 . 1 92 92 CYS CB C 13 27.251 0.3 . 1 . . . . . 92 CYS CB . 51258 1 501 . 1 . 1 92 92 CYS N N 15 118.948 0.3 . 1 . . . . . 92 CYS N . 51258 1 502 . 1 . 1 93 93 LYS H H 1 8.834 0.020 . 1 . . . . . 93 LYS H . 51258 1 503 . 1 . 1 93 93 LYS C C 13 178.644 0.3 . 1 . . . . . 93 LYS C . 51258 1 504 . 1 . 1 93 93 LYS CA C 13 56.983 0.3 . 1 . . . . . 93 LYS CA . 51258 1 505 . 1 . 1 93 93 LYS CB C 13 32.283 0.3 . 1 . . . . . 93 LYS CB . 51258 1 506 . 1 . 1 93 93 LYS CG C 13 25.094 0.3 . 1 . . . . . 93 LYS CG . 51258 1 507 . 1 . 1 93 93 LYS CD C 13 28.836 0.3 . 1 . . . . . 93 LYS CD . 51258 1 508 . 1 . 1 93 93 LYS CE C 13 41.705 0.3 . 1 . . . . . 93 LYS CE . 51258 1 509 . 1 . 1 93 93 LYS N N 15 125.200 0.3 . 1 . . . . . 93 LYS N . 51258 1 510 . 1 . 1 94 94 ILE H H 1 8.715 0.020 . 1 . . . . . 94 ILE H . 51258 1 511 . 1 . 1 94 94 ILE C C 13 177.465 0.3 . 1 . . . . . 94 ILE C . 51258 1 512 . 1 . 1 94 94 ILE CA C 13 64.313 0.3 . 1 . . . . . 94 ILE CA . 51258 1 513 . 1 . 1 94 94 ILE CB C 13 37.359 0.3 . 1 . . . . . 94 ILE CB . 51258 1 514 . 1 . 1 94 94 ILE CG1 C 13 28.653 0.3 . 1 . . . . . 94 ILE CG1 . 51258 1 515 . 1 . 1 94 94 ILE CG2 C 13 17.336 0.3 . 1 . . . . . 94 ILE CG2 . 51258 1 516 . 1 . 1 94 94 ILE N N 15 124.416 0.3 . 1 . . . . . 94 ILE N . 51258 1 517 . 1 . 1 95 95 ARG H H 1 8.697 0.020 . 1 . . . . . 95 ARG H . 51258 1 518 . 1 . 1 95 95 ARG C C 13 178.077 0.3 . 1 . . . . . 95 ARG C . 51258 1 519 . 1 . 1 95 95 ARG CA C 13 59.360 0.3 . 1 . . . . . 95 ARG CA . 51258 1 520 . 1 . 1 95 95 ARG CB C 13 29.617 0.3 . 1 . . . . . 95 ARG CB . 51258 1 521 . 1 . 1 95 95 ARG CG C 13 27.010 0.3 . 1 . . . . . 95 ARG CG . 51258 1 522 . 1 . 1 95 95 ARG CD C 13 42.983 0.3 . 1 . . . . . 95 ARG CD . 51258 1 523 . 1 . 1 95 95 ARG N N 15 119.824 0.3 . 1 . . . . . 95 ARG N . 51258 1 524 . 1 . 1 96 96 GLU H H 1 6.882 0.020 . 1 . . . . . 96 GLU H . 51258 1 525 . 1 . 1 96 96 GLU C C 13 177.834 0.3 . 1 . . . . . 96 GLU C . 51258 1 526 . 1 . 1 96 96 GLU CA C 13 59.415 0.3 . 1 . . . . . 96 GLU CA . 51258 1 527 . 1 . 1 96 96 GLU CB C 13 29.849 0.3 . 1 . . . . . 96 GLU CB . 51258 1 528 . 1 . 1 96 96 GLU CG C 13 37.506 0.3 . 1 . . . . . 96 GLU CG . 51258 1 529 . 1 . 1 96 96 GLU N N 15 117.882 0.3 . 1 . . . . . 96 GLU N . 51258 1 530 . 1 . 1 97 97 LYS H H 1 8.130 0.020 . 1 . . . . . 97 LYS H . 51258 1 531 . 1 . 1 97 97 LYS C C 13 179.206 0.3 . 1 . . . . . 97 LYS C . 51258 1 532 . 1 . 1 97 97 LYS CA C 13 61.158 0.3 . 1 . . . . . 97 LYS CA . 51258 1 533 . 1 . 1 97 97 LYS CB C 13 32.043 0.3 . 1 . . . . . 97 LYS CB . 51258 1 534 . 1 . 1 97 97 LYS CG C 13 25.550 0.3 . 1 . . . . . 97 LYS CG . 51258 1 535 . 1 . 1 97 97 LYS CD C 13 29.383 0.3 . 1 . . . . . 97 LYS CD . 51258 1 536 . 1 . 1 97 97 LYS CE C 13 41.614 0.3 . 1 . . . . . 97 LYS CE . 51258 1 537 . 1 . 1 97 97 LYS N N 15 119.475 0.3 . 1 . . . . . 97 LYS N . 51258 1 538 . 1 . 1 98 98 MET H H 1 8.567 0.020 . 1 . . . . . 98 MET H . 51258 1 539 . 1 . 1 98 98 MET C C 13 179.049 0.3 . 1 . . . . . 98 MET C . 51258 1 540 . 1 . 1 98 98 MET CA C 13 58.559 0.3 . 1 . . . . . 98 MET CA . 51258 1 541 . 1 . 1 98 98 MET CB C 13 32.058 0.3 . 1 . . . . . 98 MET CB . 51258 1 542 . 1 . 1 98 98 MET CG C 13 32.213 0.3 . 1 . . . . . 98 MET CG . 51258 1 543 . 1 . 1 98 98 MET N N 15 117.509 0.3 . 1 . . . . . 98 MET N . 51258 1 544 . 1 . 1 99 99 LEU H H 1 8.283 0.020 . 1 . . . . . 99 LEU H . 51258 1 545 . 1 . 1 99 99 LEU C C 13 181.128 0.3 . 1 . . . . . 99 LEU C . 51258 1 546 . 1 . 1 99 99 LEU CA C 13 58.037 0.3 . 1 . . . . . 99 LEU CA . 51258 1 547 . 1 . 1 99 99 LEU CB C 13 41.546 0.3 . 1 . . . . . 99 LEU CB . 51258 1 548 . 1 . 1 99 99 LEU CD1 C 13 29.292 0.3 . 1 . . . . . 99 LEU CD1 . 51258 1 549 . 1 . 1 99 99 LEU CD2 C 13 24.455 0.3 . 1 . . . . . 99 LEU CD2 . 51258 1 550 . 1 . 1 99 99 LEU N N 15 121.681 0.3 . 1 . . . . . 99 LEU N . 51258 1 551 . 1 . 1 100 100 TYR H H 1 6.943 0.020 . 1 . . . . . 100 TYR H . 51258 1 552 . 1 . 1 100 100 TYR C C 13 178.447 0.3 . 1 . . . . . 100 TYR C . 51258 1 553 . 1 . 1 100 100 TYR CA C 13 53.513 0.3 . 1 . . . . . 100 TYR CA . 51258 1 554 . 1 . 1 100 100 TYR CB C 13 41.827 0.3 . 1 . . . . . 100 TYR CB . 51258 1 555 . 1 . 1 100 100 TYR N N 15 111.293 0.3 . 1 . . . . . 100 TYR N . 51258 1 556 . 1 . 1 101 101 SER H H 1 9.632 0.020 . 1 . . . . . 101 SER H . 51258 1 557 . 1 . 1 101 101 SER C C 13 176.418 0.3 . 1 . . . . . 101 SER C . 51258 1 558 . 1 . 1 101 101 SER CA C 13 60.414 0.3 . 1 . . . . . 101 SER CA . 51258 1 559 . 1 . 1 101 101 SER CB C 13 64.151 0.3 . 1 . . . . . 101 SER CB . 51258 1 560 . 1 . 1 101 101 SER N N 15 118.520 0.3 . 1 . . . . . 101 SER N . 51258 1 561 . 1 . 1 102 102 ALA H H 1 8.615 0.020 . 1 . . . . . 102 ALA H . 51258 1 562 . 1 . 1 102 102 ALA C C 13 179.022 0.3 . 1 . . . . . 102 ALA C . 51258 1 563 . 1 . 1 102 102 ALA CA C 13 54.594 0.3 . 1 . . . . . 102 ALA CA . 51258 1 564 . 1 . 1 102 102 ALA CB C 13 18.437 0.3 . 1 . . . . . 102 ALA CB . 51258 1 565 . 1 . 1 102 102 ALA N N 15 123.164 0.3 . 1 . . . . . 102 ALA N . 51258 1 566 . 1 . 1 103 103 THR H H 1 7.490 0.020 . 1 . . . . . 103 THR H . 51258 1 567 . 1 . 1 103 103 THR C C 13 173.529 0.3 . 1 . . . . . 103 THR C . 51258 1 568 . 1 . 1 103 103 THR CA C 13 62.784 0.3 . 1 . . . . . 103 THR CA . 51258 1 569 . 1 . 1 103 103 THR CB C 13 68.925 0.3 . 1 . . . . . 103 THR CB . 51258 1 570 . 1 . 1 103 103 THR CG2 C 13 21.169 0.3 . 1 . . . . . 103 THR CG2 . 51258 1 571 . 1 . 1 103 103 THR N N 15 112.416 0.3 . 1 . . . . . 103 THR N . 51258 1 572 . 1 . 1 104 104 LYS H H 1 7.403 0.020 . 1 . . . . . 104 LYS H . 51258 1 573 . 1 . 1 104 104 LYS C C 13 176.592 0.3 . 1 . . . . . 104 LYS C . 51258 1 574 . 1 . 1 104 104 LYS CA C 13 59.888 0.3 . 1 . . . . . 104 LYS CA . 51258 1 575 . 1 . 1 104 104 LYS CB C 13 31.616 0.3 . 1 . . . . . 104 LYS CB . 51258 1 576 . 1 . 1 104 104 LYS CG C 13 24.272 0.3 . 1 . . . . . 104 LYS CG . 51258 1 577 . 1 . 1 104 104 LYS CD C 13 29.201 0.3 . 1 . . . . . 104 LYS CD . 51258 1 578 . 1 . 1 104 104 LYS CE C 13 40.792 0.3 . 1 . . . . . 104 LYS CE . 51258 1 579 . 1 . 1 104 104 LYS N N 15 123.912 0.3 . 1 . . . . . 104 LYS N . 51258 1 580 . 1 . 1 105 105 ALA H H 1 8.572 0.020 . 1 . . . . . 105 ALA H . 51258 1 581 . 1 . 1 105 105 ALA C C 13 179.616 0.3 . 1 . . . . . 105 ALA C . 51258 1 582 . 1 . 1 105 105 ALA CA C 13 55.107 0.3 . 1 . . . . . 105 ALA CA . 51258 1 583 . 1 . 1 105 105 ALA CB C 13 17.231 0.3 . 1 . . . . . 105 ALA CB . 51258 1 584 . 1 . 1 105 105 ALA N N 15 119.111 0.3 . 1 . . . . . 105 ALA N . 51258 1 585 . 1 . 1 106 106 THR H H 1 7.541 0.020 . 1 . . . . . 106 THR H . 51258 1 586 . 1 . 1 106 106 THR C C 13 176.079 0.3 . 1 . . . . . 106 THR C . 51258 1 587 . 1 . 1 106 106 THR CA C 13 65.936 0.3 . 1 . . . . . 106 THR CA . 51258 1 588 . 1 . 1 106 106 THR CB C 13 68.410 0.3 . 1 . . . . . 106 THR CB . 51258 1 589 . 1 . 1 106 106 THR CG2 C 13 20.622 0.3 . 1 . . . . . 106 THR CG2 . 51258 1 590 . 1 . 1 106 106 THR N N 15 114.809 0.3 . 1 . . . . . 106 THR N . 51258 1 591 . 1 . 1 107 107 ILE H H 1 7.252 0.020 . 1 . . . . . 107 ILE H . 51258 1 592 . 1 . 1 107 107 ILE C C 13 175.269 0.3 . 1 . . . . . 107 ILE C . 51258 1 593 . 1 . 1 107 107 ILE CA C 13 63.094 0.3 . 1 . . . . . 107 ILE CA . 51258 1 594 . 1 . 1 107 107 ILE CB C 13 37.026 0.3 . 1 . . . . . 107 ILE CB . 51258 1 595 . 1 . 1 107 107 ILE CG1 C 13 28.836 0.3 . 1 . . . . . 107 ILE CG1 . 51258 1 596 . 1 . 1 107 107 ILE CD1 C 13 15.145 0.3 . 1 . . . . . 107 ILE CD1 . 51258 1 597 . 1 . 1 107 107 ILE N N 15 118.079 0.3 . 1 . . . . . 107 ILE N . 51258 1 598 . 1 . 1 108 108 LYS H H 1 8.026 0.020 . 1 . . . . . 108 LYS H . 51258 1 599 . 1 . 1 108 108 LYS C C 13 177.969 0.3 . 1 . . . . . 108 LYS C . 51258 1 600 . 1 . 1 108 108 LYS CA C 13 60.184 0.3 . 1 . . . . . 108 LYS CA . 51258 1 601 . 1 . 1 108 108 LYS CB C 13 30.982 0.3 . 1 . . . . . 108 LYS CB . 51258 1 602 . 1 . 1 108 108 LYS CG C 13 24.729 0.3 . 1 . . . . . 108 LYS CG . 51258 1 603 . 1 . 1 108 108 LYS CD C 13 28.562 0.3 . 1 . . . . . 108 LYS CD . 51258 1 604 . 1 . 1 108 108 LYS CE C 13 40.883 0.3 . 1 . . . . . 108 LYS CE . 51258 1 605 . 1 . 1 108 108 LYS N N 15 120.428 0.3 . 1 . . . . . 108 LYS N . 51258 1 606 . 1 . 1 109 109 GLN H H 1 7.370 0.020 . 1 . . . . . 109 GLN H . 51258 1 607 . 1 . 1 109 109 GLN C C 13 176.700 0.3 . 1 . . . . . 109 GLN C . 51258 1 608 . 1 . 1 109 109 GLN CA C 13 57.262 0.3 . 1 . . . . . 109 GLN CA . 51258 1 609 . 1 . 1 109 109 GLN CB C 13 27.981 0.3 . 1 . . . . . 109 GLN CB . 51258 1 610 . 1 . 1 109 109 GLN CG C 13 33.582 0.3 . 1 . . . . . 109 GLN CG . 51258 1 611 . 1 . 1 109 109 GLN N N 15 113.779 0.3 . 1 . . . . . 109 GLN N . 51258 1 612 . 1 . 1 110 110 ALA H H 1 6.871 0.020 . 1 . . . . . 110 ALA H . 51258 1 613 . 1 . 1 110 110 ALA C C 13 176.889 0.3 . 1 . . . . . 110 ALA C . 51258 1 614 . 1 . 1 110 110 ALA CA C 13 52.487 0.3 . 1 . . . . . 110 ALA CA . 51258 1 615 . 1 . 1 110 110 ALA CB C 13 19.214 0.3 . 1 . . . . . 110 ALA CB . 51258 1 616 . 1 . 1 110 110 ALA N N 15 118.852 0.3 . 1 . . . . . 110 ALA N . 51258 1 617 . 1 . 1 111 111 LEU H H 1 6.961 0.020 . 1 . . . . . 111 LEU H . 51258 1 618 . 1 . 1 111 111 LEU C C 13 173.945 0.3 . 1 . . . . . 111 LEU C . 51258 1 619 . 1 . 1 111 111 LEU CA C 13 52.400 0.3 . 1 . . . . . 111 LEU CA . 51258 1 620 . 1 . 1 111 111 LEU CB C 13 37.481 0.3 . 1 . . . . . 111 LEU CB . 51258 1 621 . 1 . 1 111 111 LEU CG C 13 25.094 0.3 . 1 . . . . . 111 LEU CG . 51258 1 622 . 1 . 1 111 111 LEU CD1 C 13 20.439 0.3 . 1 . . . . . 111 LEU CD1 . 51258 1 623 . 1 . 1 111 111 LEU CD2 C 13 20.074 0.3 . 1 . . . . . 111 LEU CD2 . 51258 1 624 . 1 . 1 111 111 LEU N N 15 120.073 0.3 . 1 . . . . . 111 LEU N . 51258 1 625 . 1 . 1 112 112 VAL H H 1 7.590 0.020 . 1 . . . . . 112 VAL H . 51258 1 626 . 1 . 1 112 112 VAL C C 13 179.211 0.3 . 1 . . . . . 112 VAL C . 51258 1 627 . 1 . 1 112 112 VAL CA C 13 63.630 0.3 . 1 . . . . . 112 VAL CA . 51258 1 628 . 1 . 1 112 112 VAL CB C 13 31.867 0.3 . 1 . . . . . 112 VAL CB . 51258 1 629 . 1 . 1 112 112 VAL N N 15 121.246 0.3 . 1 . . . . . 112 VAL N . 51258 1 630 . 1 . 1 115 115 SER C C 13 175.492 0.3 . 1 . . . . . 115 SER C . 51258 1 631 . 1 . 1 115 115 SER CA C 13 54.690 0.3 . 1 . . . . . 115 SER CA . 51258 1 632 . 1 . 1 116 116 ALA H H 1 8.941 0.020 . 1 . . . . . 116 ALA H . 51258 1 633 . 1 . 1 116 116 ALA C C 13 175.971 0.3 . 1 . . . . . 116 ALA C . 51258 1 634 . 1 . 1 116 116 ALA CA C 13 51.648 0.3 . 1 . . . . . 116 ALA CA . 51258 1 635 . 1 . 1 116 116 ALA CB C 13 23.256 0.3 . 1 . . . . . 116 ALA CB . 51258 1 636 . 1 . 1 116 116 ALA N N 15 121.144 0.3 . 1 . . . . . 116 ALA N . 51258 1 637 . 1 . 1 117 117 GLU H H 1 8.334 0.020 . 1 . . . . . 117 GLU H . 51258 1 638 . 1 . 1 117 117 GLU C C 13 173.832 0.3 . 1 . . . . . 117 GLU C . 51258 1 639 . 1 . 1 117 117 GLU CA C 13 53.356 0.3 . 1 . . . . . 117 GLU CA . 51258 1 640 . 1 . 1 117 117 GLU CB C 13 33.201 0.3 . 1 . . . . . 117 GLU CB . 51258 1 641 . 1 . 1 117 117 GLU CG C 13 36.320 0.3 . 1 . . . . . 117 GLU CG . 51258 1 642 . 1 . 1 117 117 GLU N N 15 120.199 0.3 . 1 . . . . . 117 GLU N . 51258 1 643 . 1 . 1 118 118 ILE H H 1 9.176 0.020 . 1 . . . . . 118 ILE H . 51258 1 644 . 1 . 1 118 118 ILE C C 13 174.134 0.3 . 1 . . . . . 118 ILE C . 51258 1 645 . 1 . 1 118 118 ILE CA C 13 57.630 0.3 . 1 . . . . . 118 ILE CA . 51258 1 646 . 1 . 1 118 118 ILE CB C 13 38.557 0.3 . 1 . . . . . 118 ILE CB . 51258 1 647 . 1 . 1 118 118 ILE CG1 C 13 25.641 0.3 . 1 . . . . . 118 ILE CG1 . 51258 1 648 . 1 . 1 118 118 ILE CG2 C 13 16.332 0.3 . 1 . . . . . 118 ILE CG2 . 51258 1 649 . 1 . 1 118 118 ILE N N 15 126.122 0.3 . 1 . . . . . 118 ILE N . 51258 1 650 . 1 . 1 119 119 GLN H H 1 8.659 0.020 . 1 . . . . . 119 GLN H . 51258 1 651 . 1 . 1 119 119 GLN C C 13 174.945 0.3 . 1 . . . . . 119 GLN C . 51258 1 652 . 1 . 1 119 119 GLN CA C 13 54.032 0.3 . 1 . . . . . 119 GLN CA . 51258 1 653 . 1 . 1 119 119 GLN CB C 13 29.070 0.3 . 1 . . . . . 119 GLN CB . 51258 1 654 . 1 . 1 119 119 GLN CG C 13 33.764 0.3 . 1 . . . . . 119 GLN CG . 51258 1 655 . 1 . 1 119 119 GLN N N 15 126.309 0.3 . 1 . . . . . 119 GLN N . 51258 1 656 . 1 . 1 120 120 ALA H H 1 8.758 0.020 . 1 . . . . . 120 ALA H . 51258 1 657 . 1 . 1 120 120 ALA C C 13 174.945 0.3 . 1 . . . . . 120 ALA C . 51258 1 658 . 1 . 1 120 120 ALA CA C 13 50.766 0.3 . 1 . . . . . 120 ALA CA . 51258 1 659 . 1 . 1 120 120 ALA CB C 13 23.589 0.3 . 1 . . . . . 120 ALA CB . 51258 1 660 . 1 . 1 120 120 ALA N N 15 126.421 0.3 . 1 . . . . . 120 ALA N . 51258 1 661 . 1 . 1 121 121 THR H H 1 9.380 0.020 . 1 . . . . . 121 THR H . 51258 1 662 . 1 . 1 121 121 THR C C 13 173.135 0.3 . 1 . . . . . 121 THR C . 51258 1 663 . 1 . 1 121 121 THR CA C 13 60.450 0.3 . 1 . . . . . 121 THR CA . 51258 1 664 . 1 . 1 121 121 THR CB C 13 70.510 0.3 . 1 . . . . . 121 THR CB . 51258 1 665 . 1 . 1 121 121 THR N N 15 111.603 0.3 . 1 . . . . . 121 THR N . 51258 1 666 . 1 . 1 122 122 ASP C C 13 175.396 0.3 . 1 . . . . . 122 ASP C . 51258 1 667 . 1 . 1 122 122 ASP CA C 13 55.113 0.3 . 1 . . . . . 122 ASP CA . 51258 1 668 . 1 . 1 123 123 ALA H H 1 8.471 0.020 . 1 . . . . . 123 ALA H . 51258 1 669 . 1 . 1 123 123 ALA C C 13 177.618 0.3 . 1 . . . . . 123 ALA C . 51258 1 670 . 1 . 1 123 123 ALA CA C 13 52.138 0.3 . 1 . . . . . 123 ALA CA . 51258 1 671 . 1 . 1 123 123 ALA CB C 13 19.033 0.3 . 1 . . . . . 123 ALA CB . 51258 1 672 . 1 . 1 123 123 ALA N N 15 126.137 0.3 . 1 . . . . . 123 ALA N . 51258 1 673 . 1 . 1 124 124 GLY H H 1 8.344 0.020 . 1 . . . . . 124 GLY H . 51258 1 674 . 1 . 1 124 124 GLY C C 13 173.454 0.3 . 1 . . . . . 124 GLY C . 51258 1 675 . 1 . 1 124 124 GLY CA C 13 44.524 0.3 . 1 . . . . . 124 GLY CA . 51258 1 676 . 1 . 1 124 124 GLY N N 15 108.232 0.3 . 1 . . . . . 124 GLY N . 51258 1 677 . 1 . 1 125 125 GLU H H 1 8.009 0.020 . 1 . . . . . 125 GLU H . 51258 1 678 . 1 . 1 125 125 GLU C C 13 175.458 0.3 . 1 . . . . . 125 GLU C . 51258 1 679 . 1 . 1 125 125 GLU CA C 13 61.477 0.3 . 1 . . . . . 125 GLU CA . 51258 1 680 . 1 . 1 125 125 GLU N N 15 122.408 0.3 . 1 . . . . . 125 GLU N . 51258 1 681 . 1 . 1 126 126 LEU H H 1 9.395 0.020 . 1 . . . . . 126 LEU H . 51258 1 682 . 1 . 1 126 126 LEU C C 13 173.807 0.3 . 1 . . . . . 126 LEU C . 51258 1 683 . 1 . 1 126 126 LEU CA C 13 56.264 0.3 . 1 . . . . . 126 LEU CA . 51258 1 684 . 1 . 1 126 126 LEU CB C 13 41.063 0.3 . 1 . . . . . 126 LEU CB . 51258 1 685 . 1 . 1 126 126 LEU CG C 13 30.022 0.3 . 1 . . . . . 126 LEU CG . 51258 1 686 . 1 . 1 126 126 LEU CD1 C 13 23.816 0.3 . 1 . . . . . 126 LEU CD1 . 51258 1 687 . 1 . 1 126 126 LEU N N 15 125.790 0.3 . 1 . . . . . 126 LEU N . 51258 1 688 . 1 . 1 127 127 ASN H H 1 6.738 0.020 . 1 . . . . . 127 ASN H . 51258 1 689 . 1 . 1 127 127 ASN C C 13 172.541 0.3 . 1 . . . . . 127 ASN C . 51258 1 690 . 1 . 1 127 127 ASN CA C 13 55.082 0.3 . 1 . . . . . 127 ASN CA . 51258 1 691 . 1 . 1 127 127 ASN CB C 13 39.814 0.3 . 1 . . . . . 127 ASN CB . 51258 1 692 . 1 . 1 127 127 ASN N N 15 106.672 0.3 . 1 . . . . . 127 ASN N . 51258 1 693 . 1 . 1 128 128 LEU H H 1 8.813 0.020 . 1 . . . . . 128 LEU H . 51258 1 694 . 1 . 1 128 128 LEU C C 13 179.616 0.3 . 1 . . . . . 128 LEU C . 51258 1 695 . 1 . 1 128 128 LEU CA C 13 58.025 0.3 . 1 . . . . . 128 LEU CA . 51258 1 696 . 1 . 1 128 128 LEU CB C 13 41.063 0.3 . 1 . . . . . 128 LEU CB . 51258 1 697 . 1 . 1 128 128 LEU CG C 13 25.185 0.3 . 1 . . . . . 128 LEU CG . 51258 1 698 . 1 . 1 128 128 LEU CD1 C 13 20.987 0.3 . 1 . . . . . 128 LEU CD1 . 51258 1 699 . 1 . 1 128 128 LEU N N 15 127.535 0.3 . 1 . . . . . 128 LEU N . 51258 1 700 . 1 . 1 129 129 ASP H H 1 7.905 0.020 . 1 . . . . . 129 ASP H . 51258 1 701 . 1 . 1 129 129 ASP C C 13 179.643 0.3 . 1 . . . . . 129 ASP C . 51258 1 702 . 1 . 1 129 129 ASP CA C 13 57.483 0.3 . 1 . . . . . 129 ASP CA . 51258 1 703 . 1 . 1 129 129 ASP CB C 13 39.677 0.3 . 1 . . . . . 129 ASP CB . 51258 1 704 . 1 . 1 129 129 ASP N N 15 114.919 0.3 . 1 . . . . . 129 ASP N . 51258 1 705 . 1 . 1 130 130 GLU H H 1 7.697 0.020 . 1 . . . . . 130 GLU H . 51258 1 706 . 1 . 1 130 130 GLU C C 13 179.049 0.3 . 1 . . . . . 130 GLU C . 51258 1 707 . 1 . 1 130 130 GLU CA C 13 58.178 0.3 . 1 . . . . . 130 GLU CA . 51258 1 708 . 1 . 1 130 130 GLU CB C 13 28.762 0.3 . 1 . . . . . 130 GLU CB . 51258 1 709 . 1 . 1 130 130 GLU CG C 13 35.864 0.3 . 1 . . . . . 130 GLU CG . 51258 1 710 . 1 . 1 130 130 GLU N N 15 120.963 0.3 . 1 . . . . . 130 GLU N . 51258 1 711 . 1 . 1 131 131 VAL H H 1 8.370 0.020 . 1 . . . . . 131 VAL H . 51258 1 712 . 1 . 1 131 131 VAL C C 13 177.753 0.3 . 1 . . . . . 131 VAL C . 51258 1 713 . 1 . 1 131 131 VAL CA C 13 67.268 0.3 . 1 . . . . . 131 VAL CA . 51258 1 714 . 1 . 1 131 131 VAL CB C 13 31.905 0.3 . 1 . . . . . 131 VAL CB . 51258 1 715 . 1 . 1 131 131 VAL CG1 C 13 22.812 0.3 . 1 . . . . . 131 VAL CG1 . 51258 1 716 . 1 . 1 131 131 VAL CG2 C 13 19.983 0.3 . 1 . . . . . 131 VAL CG2 . 51258 1 717 . 1 . 1 131 131 VAL N N 15 122.508 0.3 . 1 . . . . . 131 VAL N . 51258 1 718 . 1 . 1 132 132 ILE H H 1 8.655 0.020 . 1 . . . . . 132 ILE H . 51258 1 719 . 1 . 1 132 132 ILE C C 13 177.375 0.3 . 1 . . . . . 132 ILE C . 51258 1 720 . 1 . 1 132 132 ILE CA C 13 65.957 0.3 . 1 . . . . . 132 ILE CA . 51258 1 721 . 1 . 1 132 132 ILE CB C 13 37.507 0.3 . 1 . . . . . 132 ILE CB . 51258 1 722 . 1 . 1 132 132 ILE CG1 C 13 30.479 0.3 . 1 . . . . . 132 ILE CG1 . 51258 1 723 . 1 . 1 132 132 ILE CG2 C 13 16.880 0.3 . 1 . . . . . 132 ILE CG2 . 51258 1 724 . 1 . 1 132 132 ILE CD1 C 13 13.503 0.3 . 1 . . . . . 132 ILE CD1 . 51258 1 725 . 1 . 1 132 132 ILE N N 15 119.152 0.3 . 1 . . . . . 132 ILE N . 51258 1 726 . 1 . 1 133 133 ALA H H 1 7.460 0.020 . 1 . . . . . 133 ALA H . 51258 1 727 . 1 . 1 133 133 ALA C C 13 180.588 0.3 . 1 . . . . . 133 ALA C . 51258 1 728 . 1 . 1 133 133 ALA CA C 13 55.098 0.3 . 1 . . . . . 133 ALA CA . 51258 1 729 . 1 . 1 133 133 ALA CB C 13 17.394 0.3 . 1 . . . . . 133 ALA CB . 51258 1 730 . 1 . 1 133 133 ALA N N 15 119.528 0.3 . 1 . . . . . 133 ALA N . 51258 1 731 . 1 . 1 134 134 LYS H H 1 7.963 0.020 . 1 . . . . . 134 LYS H . 51258 1 732 . 1 . 1 134 134 LYS C C 13 175.620 0.3 . 1 . . . . . 134 LYS C . 51258 1 733 . 1 . 1 134 134 LYS CA C 13 59.237 0.3 . 1 . . . . . 134 LYS CA . 51258 1 734 . 1 . 1 134 134 LYS CB C 13 32.283 0.3 . 1 . . . . . 134 LYS CB . 51258 1 735 . 1 . 1 134 134 LYS CG C 13 25.368 0.3 . 1 . . . . . 134 LYS CG . 51258 1 736 . 1 . 1 134 134 LYS CD C 13 29.018 0.3 . 1 . . . . . 134 LYS CD . 51258 1 737 . 1 . 1 134 134 LYS CE C 13 41.979 0.3 . 1 . . . . . 134 LYS CE . 51258 1 738 . 1 . 1 134 134 LYS N N 15 118.651 0.3 . 1 . . . . . 134 LYS N . 51258 1 739 . 1 . 1 135 135 VAL H H 1 8.611 0.020 . 1 . . . . . 135 VAL H . 51258 1 740 . 1 . 1 135 135 VAL C C 13 177.429 0.3 . 1 . . . . . 135 VAL C . 51258 1 741 . 1 . 1 135 135 VAL CA C 13 65.694 0.3 . 1 . . . . . 135 VAL CA . 51258 1 742 . 1 . 1 135 135 VAL CB C 13 31.315 0.3 . 1 . . . . . 135 VAL CB . 51258 1 743 . 1 . 1 135 135 VAL CG1 C 13 21.991 0.3 . 1 . . . . . 135 VAL CG1 . 51258 1 744 . 1 . 1 135 135 VAL CG2 C 13 21.169 0.3 . 1 . . . . . 135 VAL CG2 . 51258 1 745 . 1 . 1 135 135 VAL N N 15 118.727 0.3 . 1 . . . . . 135 VAL N . 51258 1 746 . 1 . 1 136 136 LYS H H 1 8.302 0.020 . 1 . . . . . 136 LYS H . 51258 1 747 . 1 . 1 136 136 LYS C C 13 178.644 0.3 . 1 . . . . . 136 LYS C . 51258 1 748 . 1 . 1 136 136 LYS CA C 13 59.578 0.3 . 1 . . . . . 136 LYS CA . 51258 1 749 . 1 . 1 136 136 LYS CB C 13 32.520 0.3 . 1 . . . . . 136 LYS CB . 51258 1 750 . 1 . 1 136 136 LYS CG C 13 25.733 0.3 . 1 . . . . . 136 LYS CG . 51258 1 751 . 1 . 1 136 136 LYS CD C 13 29.840 0.3 . 1 . . . . . 136 LYS CD . 51258 1 752 . 1 . 1 136 136 LYS CE C 13 42.526 0.3 . 1 . . . . . 136 LYS CE . 51258 1 753 . 1 . 1 136 136 LYS N N 15 119.482 0.3 . 1 . . . . . 136 LYS N . 51258 1 754 . 1 . 1 137 137 THR H H 1 7.672 0.020 . 1 . . . . . 137 THR H . 51258 1 755 . 1 . 1 137 137 THR C C 13 175.573 0.3 . 1 . . . . . 137 THR C . 51258 1 756 . 1 . 1 137 137 THR CA C 13 64.442 0.3 . 1 . . . . . 137 THR CA . 51258 1 757 . 1 . 1 137 137 THR CB C 13 70.728 0.3 . 1 . . . . . 137 THR CB . 51258 1 758 . 1 . 1 137 137 THR CG2 C 13 21.352 0.3 . 1 . . . . . 137 THR CG2 . 51258 1 759 . 1 . 1 137 137 THR N N 15 112.766 0.3 . 1 . . . . . 137 THR N . 51258 1 760 . 1 . 1 138 138 ILE H H 1 7.864 0.020 . 1 . . . . . 138 ILE H . 51258 1 761 . 1 . 1 138 138 ILE C C 13 177.510 0.3 . 1 . . . . . 138 ILE C . 51258 1 762 . 1 . 1 138 138 ILE CA C 13 63.494 0.3 . 1 . . . . . 138 ILE CA . 51258 1 763 . 1 . 1 138 138 ILE CB C 13 38.490 0.3 . 1 . . . . . 138 ILE CB . 51258 1 764 . 1 . 1 138 138 ILE CG1 C 13 30.387 0.3 . 1 . . . . . 138 ILE CG1 . 51258 1 765 . 1 . 1 138 138 ILE CG2 C 13 17.062 0.3 . 1 . . . . . 138 ILE CG2 . 51258 1 766 . 1 . 1 138 138 ILE CD1 C 13 13.594 0.3 . 1 . . . . . 138 ILE CD1 . 51258 1 767 . 1 . 1 138 138 ILE N N 15 122.722 0.3 . 1 . . . . . 138 ILE N . 51258 1 768 . 1 . 1 139 139 LEU H H 1 8.355 0.020 . 1 . . . . . 139 LEU H . 51258 1 769 . 1 . 1 139 139 LEU C C 13 177.996 0.3 . 1 . . . . . 139 LEU C . 51258 1 770 . 1 . 1 139 139 LEU CA C 13 55.651 0.3 . 1 . . . . . 139 LEU CA . 51258 1 771 . 1 . 1 139 139 LEU CB C 13 41.660 0.3 . 1 . . . . . 139 LEU CB . 51258 1 772 . 1 . 1 139 139 LEU CG C 13 30.114 0.3 . 1 . . . . . 139 LEU CG . 51258 1 773 . 1 . 1 139 139 LEU CD1 C 13 25.550 0.3 . 1 . . . . . 139 LEU CD1 . 51258 1 774 . 1 . 1 139 139 LEU CD2 C 13 22.447 0.3 . 1 . . . . . 139 LEU CD2 . 51258 1 775 . 1 . 1 139 139 LEU N N 15 121.265 0.3 . 1 . . . . . 139 LEU N . 51258 1 776 . 1 . 1 140 140 GLU H H 1 8.109 0.020 . 1 . . . . . 140 GLU H . 51258 1 777 . 1 . 1 140 140 GLU C C 13 176.511 0.3 . 1 . . . . . 140 GLU C . 51258 1 778 . 1 . 1 140 140 GLU CA C 13 56.401 0.3 . 1 . . . . . 140 GLU CA . 51258 1 779 . 1 . 1 140 140 GLU CB C 13 29.620 0.3 . 1 . . . . . 140 GLU CB . 51258 1 780 . 1 . 1 140 140 GLU CG C 13 35.864 0.3 . 1 . . . . . 140 GLU CG . 51258 1 781 . 1 . 1 140 140 GLU N N 15 119.687 0.3 . 1 . . . . . 140 GLU N . 51258 1 782 . 1 . 1 141 141 HIS H H 1 8.081 0.020 . 1 . . . . . 141 HIS H . 51258 1 783 . 1 . 1 141 141 HIS C C 13 175.242 0.3 . 1 . . . . . 141 HIS C . 51258 1 784 . 1 . 1 141 141 HIS CA C 13 56.358 0.3 . 1 . . . . . 141 HIS CA . 51258 1 785 . 1 . 1 141 141 HIS CB C 13 30.171 0.3 . 1 . . . . . 141 HIS CB . 51258 1 786 . 1 . 1 141 141 HIS N N 15 118.953 0.3 . 1 . . . . . 141 HIS N . 51258 1 787 . 1 . 1 142 142 HIS H H 1 8.028 0.020 . 1 . . . . . 142 HIS H . 51258 1 788 . 1 . 1 142 142 HIS C C 13 177.996 0.3 . 1 . . . . . 142 HIS C . 51258 1 789 . 1 . 1 142 142 HIS CA C 13 60.238 0.3 . 1 . . . . . 142 HIS CA . 51258 1 790 . 1 . 1 142 142 HIS CB C 13 30.919 0.3 . 1 . . . . . 142 HIS CB . 51258 1 791 . 1 . 1 142 142 HIS N N 15 120.154 0.3 . 1 . . . . . 142 HIS N . 51258 1 792 . 1 . 1 143 143 HIS H H 1 7.315 0.020 . 1 . . . . . 143 HIS H . 51258 1 793 . 1 . 1 143 143 HIS CA C 13 52.982 0.3 . 1 . . . . . 143 HIS CA . 51258 1 794 . 1 . 1 143 143 HIS N N 15 113.255 0.3 . 1 . . . . . 143 HIS N . 51258 1 stop_ save_