data_52694 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52694 _Entry.Title ; Tau297-441 wt ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-11-13 _Entry.Accession_date 2024-11-13 _Entry.Last_release_date 2024-11-14 _Entry.Original_release_date 2024-11-14 _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 Sofia Lovestam . . . . 52694 2 Jane Wagstaff . . . . 52694 3 Stefan Freund . . . . 52694 4 Sjors Scheres . . . . 52694 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52694 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 406 52694 '15N chemical shifts' 138 52694 '1H chemical shifts' 131 52694 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-05-13 . original BMRB . 52694 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52695 'Tau 297-441 PAD12' 52694 BMRB 52696 'Tau 151-391 WT' 52694 BMRB 52697 'Tau 151-391 PAD12' 52694 BMRB 53230 'Tau 297-441 delta' 52694 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52694 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Twelve phoshomimetic mutations induce the assembly of recombinant full-length human tau into paired helical filaments ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev elife _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sofia Lovestam . . . . 52694 1 2 Jane Wagstaff . L. . . 52694 1 3 Taxiarchis Katinelos . . . . 52694 1 4 Stefan Freund . M.V. . . 52694 1 5 Michel Goedert . . . . 52694 1 6 Sjors Scheres . H.W. . . 52694 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52694 _Assembly.ID 1 _Assembly.Name 'Tau 297-441 WT' _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 'Tau 297-441 WT' 1 $entity_1 . . yes native no no . . . 52694 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52694 _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 ; IKHVPGGGSVQIVYKPVDLS KVTSKCGSLGNIHHKPGGGQ VEVKSEKLDFKDRVQSKIGS LDNITHVPGGGNKKIETHKL TFRENAKAKTDHGAEIVYKS PVVSGDTSPRHLSNVSSTGS IDMVDSPQLATLADEVSASL AKQGL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residue 1 of the construct is residue 297 of full length tau.' _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 145 _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 . ILE . 52694 1 2 . LYS . 52694 1 3 . HIS . 52694 1 4 . VAL . 52694 1 5 . PRO . 52694 1 6 . GLY . 52694 1 7 . GLY . 52694 1 8 . GLY . 52694 1 9 . SER . 52694 1 10 . VAL . 52694 1 11 . GLN . 52694 1 12 . ILE . 52694 1 13 . VAL . 52694 1 14 . TYR . 52694 1 15 . LYS . 52694 1 16 . PRO . 52694 1 17 . VAL . 52694 1 18 . ASP . 52694 1 19 . LEU . 52694 1 20 . SER . 52694 1 21 . LYS . 52694 1 22 . VAL . 52694 1 23 . THR . 52694 1 24 . SER . 52694 1 25 . LYS . 52694 1 26 . CYS . 52694 1 27 . GLY . 52694 1 28 . SER . 52694 1 29 . LEU . 52694 1 30 . GLY . 52694 1 31 . ASN . 52694 1 32 . ILE . 52694 1 33 . HIS . 52694 1 34 . HIS . 52694 1 35 . LYS . 52694 1 36 . PRO . 52694 1 37 . GLY . 52694 1 38 . GLY . 52694 1 39 . GLY . 52694 1 40 . GLN . 52694 1 41 . VAL . 52694 1 42 . GLU . 52694 1 43 . VAL . 52694 1 44 . LYS . 52694 1 45 . SER . 52694 1 46 . GLU . 52694 1 47 . LYS . 52694 1 48 . LEU . 52694 1 49 . ASP . 52694 1 50 . PHE . 52694 1 51 . LYS . 52694 1 52 . ASP . 52694 1 53 . ARG . 52694 1 54 . VAL . 52694 1 55 . GLN . 52694 1 56 . SER . 52694 1 57 . LYS . 52694 1 58 . ILE . 52694 1 59 . GLY . 52694 1 60 . SER . 52694 1 61 . LEU . 52694 1 62 . ASP . 52694 1 63 . ASN . 52694 1 64 . ILE . 52694 1 65 . THR . 52694 1 66 . HIS . 52694 1 67 . VAL . 52694 1 68 . PRO . 52694 1 69 . GLY . 52694 1 70 . GLY . 52694 1 71 . GLY . 52694 1 72 . ASN . 52694 1 73 . LYS . 52694 1 74 . LYS . 52694 1 75 . ILE . 52694 1 76 . GLU . 52694 1 77 . THR . 52694 1 78 . HIS . 52694 1 79 . LYS . 52694 1 80 . LEU . 52694 1 81 . THR . 52694 1 82 . PHE . 52694 1 83 . ARG . 52694 1 84 . GLU . 52694 1 85 . ASN . 52694 1 86 . ALA . 52694 1 87 . LYS . 52694 1 88 . ALA . 52694 1 89 . LYS . 52694 1 90 . THR . 52694 1 91 . ASP . 52694 1 92 . HIS . 52694 1 93 . GLY . 52694 1 94 . ALA . 52694 1 95 . GLU . 52694 1 96 . ILE . 52694 1 97 . VAL . 52694 1 98 . TYR . 52694 1 99 . LYS . 52694 1 100 . SER . 52694 1 101 . PRO . 52694 1 102 . VAL . 52694 1 103 . VAL . 52694 1 104 . SER . 52694 1 105 . GLY . 52694 1 106 . ASP . 52694 1 107 . THR . 52694 1 108 . SER . 52694 1 109 . PRO . 52694 1 110 . ARG . 52694 1 111 . HIS . 52694 1 112 . LEU . 52694 1 113 . SER . 52694 1 114 . ASN . 52694 1 115 . VAL . 52694 1 116 . SER . 52694 1 117 . SER . 52694 1 118 . THR . 52694 1 119 . GLY . 52694 1 120 . SER . 52694 1 121 . ILE . 52694 1 122 . ASP . 52694 1 123 . MET . 52694 1 124 . VAL . 52694 1 125 . ASP . 52694 1 126 . SER . 52694 1 127 . PRO . 52694 1 128 . GLN . 52694 1 129 . LEU . 52694 1 130 . ALA . 52694 1 131 . THR . 52694 1 132 . LEU . 52694 1 133 . ALA . 52694 1 134 . ASP . 52694 1 135 . GLU . 52694 1 136 . VAL . 52694 1 137 . SER . 52694 1 138 . ALA . 52694 1 139 . SER . 52694 1 140 . LEU . 52694 1 141 . ALA . 52694 1 142 . LYS . 52694 1 143 . GLN . 52694 1 144 . GLY . 52694 1 145 . LEU . 52694 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 . ILE 1 1 52694 1 . LYS 2 2 52694 1 . HIS 3 3 52694 1 . VAL 4 4 52694 1 . PRO 5 5 52694 1 . GLY 6 6 52694 1 . GLY 7 7 52694 1 . GLY 8 8 52694 1 . SER 9 9 52694 1 . VAL 10 10 52694 1 . GLN 11 11 52694 1 . ILE 12 12 52694 1 . VAL 13 13 52694 1 . TYR 14 14 52694 1 . LYS 15 15 52694 1 . PRO 16 16 52694 1 . VAL 17 17 52694 1 . ASP 18 18 52694 1 . LEU 19 19 52694 1 . SER 20 20 52694 1 . LYS 21 21 52694 1 . VAL 22 22 52694 1 . THR 23 23 52694 1 . SER 24 24 52694 1 . LYS 25 25 52694 1 . CYS 26 26 52694 1 . GLY 27 27 52694 1 . SER 28 28 52694 1 . LEU 29 29 52694 1 . GLY 30 30 52694 1 . ASN 31 31 52694 1 . ILE 32 32 52694 1 . HIS 33 33 52694 1 . HIS 34 34 52694 1 . LYS 35 35 52694 1 . PRO 36 36 52694 1 . GLY 37 37 52694 1 . GLY 38 38 52694 1 . GLY 39 39 52694 1 . GLN 40 40 52694 1 . VAL 41 41 52694 1 . GLU 42 42 52694 1 . VAL 43 43 52694 1 . LYS 44 44 52694 1 . SER 45 45 52694 1 . GLU 46 46 52694 1 . LYS 47 47 52694 1 . LEU 48 48 52694 1 . ASP 49 49 52694 1 . PHE 50 50 52694 1 . LYS 51 51 52694 1 . ASP 52 52 52694 1 . ARG 53 53 52694 1 . VAL 54 54 52694 1 . GLN 55 55 52694 1 . SER 56 56 52694 1 . LYS 57 57 52694 1 . ILE 58 58 52694 1 . GLY 59 59 52694 1 . SER 60 60 52694 1 . LEU 61 61 52694 1 . ASP 62 62 52694 1 . ASN 63 63 52694 1 . ILE 64 64 52694 1 . THR 65 65 52694 1 . HIS 66 66 52694 1 . VAL 67 67 52694 1 . PRO 68 68 52694 1 . GLY 69 69 52694 1 . GLY 70 70 52694 1 . GLY 71 71 52694 1 . ASN 72 72 52694 1 . LYS 73 73 52694 1 . LYS 74 74 52694 1 . ILE 75 75 52694 1 . GLU 76 76 52694 1 . THR 77 77 52694 1 . HIS 78 78 52694 1 . LYS 79 79 52694 1 . LEU 80 80 52694 1 . THR 81 81 52694 1 . PHE 82 82 52694 1 . ARG 83 83 52694 1 . GLU 84 84 52694 1 . ASN 85 85 52694 1 . ALA 86 86 52694 1 . LYS 87 87 52694 1 . ALA 88 88 52694 1 . LYS 89 89 52694 1 . THR 90 90 52694 1 . ASP 91 91 52694 1 . HIS 92 92 52694 1 . GLY 93 93 52694 1 . ALA 94 94 52694 1 . GLU 95 95 52694 1 . ILE 96 96 52694 1 . VAL 97 97 52694 1 . TYR 98 98 52694 1 . LYS 99 99 52694 1 . SER 100 100 52694 1 . PRO 101 101 52694 1 . VAL 102 102 52694 1 . VAL 103 103 52694 1 . SER 104 104 52694 1 . GLY 105 105 52694 1 . ASP 106 106 52694 1 . THR 107 107 52694 1 . SER 108 108 52694 1 . PRO 109 109 52694 1 . ARG 110 110 52694 1 . HIS 111 111 52694 1 . LEU 112 112 52694 1 . SER 113 113 52694 1 . ASN 114 114 52694 1 . VAL 115 115 52694 1 . SER 116 116 52694 1 . SER 117 117 52694 1 . THR 118 118 52694 1 . GLY 119 119 52694 1 . SER 120 120 52694 1 . ILE 121 121 52694 1 . ASP 122 122 52694 1 . MET 123 123 52694 1 . VAL 124 124 52694 1 . ASP 125 125 52694 1 . SER 126 126 52694 1 . PRO 127 127 52694 1 . GLN 128 128 52694 1 . LEU 129 129 52694 1 . ALA 130 130 52694 1 . THR 131 131 52694 1 . LEU 132 132 52694 1 . ALA 133 133 52694 1 . ASP 134 134 52694 1 . GLU 135 135 52694 1 . VAL 136 136 52694 1 . SER 137 137 52694 1 . ALA 138 138 52694 1 . SER 139 139 52694 1 . LEU 140 140 52694 1 . ALA 141 141 52694 1 . LYS 142 142 52694 1 . GLN 143 143 52694 1 . GLY 144 144 52694 1 . LEU 145 145 52694 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 52694 _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 . . . . . . . . . . . . . 52694 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 52694 _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 BL21 'CodonPlus (DE3)-RIPL' . plasmid . . pRK172 . . . 52694 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52694 _Sample.ID 1 _Sample.Name '15N-13C Tau297-441 WT' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Tau 297-441 WT' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 52694 1 2 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 52694 1 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 52694 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52694 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 52694 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Assignment conditions' _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 pH 7.4 . pH 52694 1 pressure 1 . atm 52694 1 temperature 278 . K 52694 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52694 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52694 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52694 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 52694 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52694 _Software.ID 3 _Software.Type . _Software.Name MddNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52694 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52694 _Software.ID 4 _Software.Type . _Software.Name MARS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52694 4 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 52694 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 700' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 52694 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52694 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52694 1 3 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52694 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52694 1 5 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52694 1 6 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52694 1 7 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52694 1 8 '3D HNCOCANNH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52694 1 9 '3D C_HCACON' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52694 1 10 '3D C_HCANCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52694 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' Tau_297-441_HSQC.zip . 'Time-domain (raw spectral data)' . . 52694 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 52694 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Tau 297-441 WT reference' _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 na indirect 0.2514419530 . . . . . 52694 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52694 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329188 . . . . . 52694 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 52694 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name tau-297-441_chemical_shifts _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52694 1 2 '3D HNCO' . . . 52694 1 3 '3D CBCA(CO)NH' . . . 52694 1 4 '3D HNCACB' . . . 52694 1 5 '3D HNCA' . . . 52694 1 6 '3D HN(CO)CA' . . . 52694 1 7 '3D HN(CA)CO' . . . 52694 1 8 '3D HNCOCANNH' . . . 52694 1 9 '3D C_HCACON' . . . 52694 1 10 '3D C_HCANCO' . . . 52694 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 52694 1 4 $software_4 . . 52694 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ILE C C 13 176.762 0.000 . . . . . . . 1 I CO . 52694 1 2 . 1 . 1 1 1 ILE CA C 13 61.177 0.000 . . . . . . . 1 I CA . 52694 1 3 . 1 . 1 2 2 LYS H H 1 8.302 0.026 . . . . . . . 2 K HN . 52694 1 4 . 1 . 1 2 2 LYS C C 13 176.969 0.004 . . . . . . . 2 K CO . 52694 1 5 . 1 . 1 2 2 LYS CA C 13 56.195 0.005 . . . . . . . 2 K CA . 52694 1 6 . 1 . 1 2 2 LYS CB C 13 33.379 0.029 . . . . . . . 2 K CB . 52694 1 7 . 1 . 1 2 2 LYS N N 15 126.439 0.033 . . . . . . . 2 K N . 52694 1 8 . 1 . 1 3 3 HIS H H 1 8.289 0.023 . . . . . . . 3 H HN . 52694 1 9 . 1 . 1 3 3 HIS C C 13 176.047 0.004 . . . . . . . 3 H CO . 52694 1 10 . 1 . 1 3 3 HIS CA C 13 56.253 0.060 . . . . . . . 3 H CA . 52694 1 11 . 1 . 1 3 3 HIS CB C 13 30.953 0.055 . . . . . . . 3 H CB . 52694 1 12 . 1 . 1 3 3 HIS N N 15 122.552 0.033 . . . . . . . 3 H N . 52694 1 13 . 1 . 1 4 4 VAL H H 1 8.039 0.023 . . . . . . . 4 V HN . 52694 1 14 . 1 . 1 4 4 VAL C C 13 175.231 0.004 . . . . . . . 4 V CO . 52694 1 15 . 1 . 1 4 4 VAL CA C 13 59.615 0.000 . . . . . . . 4 V CA . 52694 1 16 . 1 . 1 4 4 VAL CB C 13 32.987 0.000 . . . . . . . 4 V CB . 52694 1 17 . 1 . 1 4 4 VAL N N 15 124.740 0.055 . . . . . . . 4 V N . 52694 1 18 . 1 . 1 5 5 PRO N N 15 139.446 0.000 . . . . . . . 5 P N . 52694 1 19 . 1 . 1 8 8 GLY C C 13 175.269 0.000 . . . . . . . 8 G CO . 52694 1 20 . 1 . 1 8 8 GLY CA C 13 45.139 0.000 . . . . . . . 8 G CA . 52694 1 21 . 1 . 1 9 9 SER H H 1 8.105 0.024 . . . . . . . 9 S HN . 52694 1 22 . 1 . 1 9 9 SER C C 13 175.695 0.035 . . . . . . . 9 S CO . 52694 1 23 . 1 . 1 9 9 SER CA C 13 58.386 0.026 . . . . . . . 9 S CA . 52694 1 24 . 1 . 1 9 9 SER CB C 13 64.025 0.014 . . . . . . . 9 S CB . 52694 1 25 . 1 . 1 9 9 SER N N 15 115.539 0.056 . . . . . . . 9 S N . 52694 1 26 . 1 . 1 10 10 VAL H H 1 8.039 0.023 . . . . . . . 10 V HN . 52694 1 27 . 1 . 1 10 10 VAL C C 13 177.047 0.004 . . . . . . . 10 V CO . 52694 1 28 . 1 . 1 10 10 VAL CA C 13 62.274 0.012 . . . . . . . 10 V CA . 52694 1 29 . 1 . 1 10 10 VAL CB C 13 32.853 0.064 . . . . . . . 10 V CB . 52694 1 30 . 1 . 1 10 10 VAL N N 15 121.701 0.033 . . . . . . . 10 V N . 52694 1 31 . 1 . 1 11 11 GLN H H 1 8.303 0.024 . . . . . . . 11 Q HN . 52694 1 32 . 1 . 1 11 11 GLN C C 13 176.680 0.007 . . . . . . . 11 Q CO . 52694 1 33 . 1 . 1 11 11 GLN CA C 13 55.584 0.004 . . . . . . . 11 Q CA . 52694 1 34 . 1 . 1 11 11 GLN CB C 13 29.632 0.004 . . . . . . . 11 Q CB . 52694 1 35 . 1 . 1 11 11 GLN N N 15 124.812 0.056 . . . . . . . 11 Q N . 52694 1 36 . 1 . 1 12 12 ILE H H 1 8.147 0.023 . . . . . . . 12 I HN . 52694 1 37 . 1 . 1 12 12 ILE C C 13 176.840 0.004 . . . . . . . 12 I CO . 52694 1 38 . 1 . 1 12 12 ILE CA C 13 61.058 0.027 . . . . . . . 12 I CA . 52694 1 39 . 1 . 1 12 12 ILE CB C 13 38.614 0.062 . . . . . . . 12 I CB . 52694 1 40 . 1 . 1 12 12 ILE N N 15 124.297 0.059 . . . . . . . 12 I N . 52694 1 41 . 1 . 1 13 13 VAL H H 1 8.068 0.024 . . . . . . . 13 V HN . 52694 1 42 . 1 . 1 13 13 VAL C C 13 176.591 0.001 . . . . . . . 13 V CO . 52694 1 43 . 1 . 1 13 13 VAL CA C 13 61.989 0.027 . . . . . . . 13 V CA . 52694 1 44 . 1 . 1 13 13 VAL CB C 13 32.925 0.062 . . . . . . . 13 V CB . 52694 1 45 . 1 . 1 13 13 VAL N N 15 125.822 0.061 . . . . . . . 13 V N . 52694 1 46 . 1 . 1 14 14 TYR H H 1 8.318 0.024 . . . . . . . 14 Y HN . 52694 1 47 . 1 . 1 14 14 TYR C C 13 176.159 0.015 . . . . . . . 14 Y CO . 52694 1 48 . 1 . 1 14 14 TYR CA C 13 57.963 0.006 . . . . . . . 14 Y CA . 52694 1 49 . 1 . 1 14 14 TYR CB C 13 39.086 0.035 . . . . . . . 14 Y CB . 52694 1 50 . 1 . 1 14 14 TYR N N 15 126.314 0.060 . . . . . . . 14 Y N . 52694 1 51 . 1 . 1 15 15 LYS H H 1 8.033 0.023 . . . . . . . 15 K HN . 52694 1 52 . 1 . 1 15 15 LYS C C 13 174.644 0.007 . . . . . . . 15 K CO . 52694 1 53 . 1 . 1 15 15 LYS CA C 13 53.600 0.125 . . . . . . . 15 K CA . 52694 1 54 . 1 . 1 15 15 LYS CB C 13 33.065 0.000 . . . . . . . 15 K CB . 52694 1 55 . 1 . 1 15 15 LYS N N 15 126.002 0.050 . . . . . . . 15 K N . 52694 1 56 . 1 . 1 16 16 PRO CA C 13 62.978 0.000 . . . . . . . 16 P CA . 52694 1 57 . 1 . 1 16 16 PRO N N 15 136.542 0.000 . . . . . . . 16 P N . 52694 1 58 . 1 . 1 17 17 VAL H H 1 8.058 0.028 . . . . . . . 17 V HN . 52694 1 59 . 1 . 1 17 17 VAL C C 13 176.769 0.004 . . . . . . . 17 V CO . 52694 1 60 . 1 . 1 17 17 VAL CA C 13 62.473 0.002 . . . . . . . 17 V CA . 52694 1 61 . 1 . 1 17 17 VAL CB C 13 32.839 0.000 . . . . . . . 17 V CB . 52694 1 62 . 1 . 1 17 17 VAL N N 15 120.655 0.040 . . . . . . . 17 V N . 52694 1 63 . 1 . 1 18 18 ASP H H 1 8.253 0.024 . . . . . . . 18 D HN . 52694 1 64 . 1 . 1 18 18 ASP C C 13 177.784 0.017 . . . . . . . 18 D CO . 52694 1 65 . 1 . 1 18 18 ASP CA C 13 53.633 0.004 . . . . . . . 18 D CA . 52694 1 66 . 1 . 1 18 18 ASP CB C 13 40.918 0.004 . . . . . . . 18 D CB . 52694 1 67 . 1 . 1 18 18 ASP N N 15 124.348 0.051 . . . . . . . 18 D N . 52694 1 68 . 1 . 1 19 19 LEU H H 1 8.404 0.025 . . . . . . . 19 L HN . 52694 1 69 . 1 . 1 19 19 LEU C C 13 179.190 0.017 . . . . . . . 19 L CO . 52694 1 70 . 1 . 1 19 19 LEU CA C 13 55.648 0.007 . . . . . . . 19 L CA . 52694 1 71 . 1 . 1 19 19 LEU CB C 13 41.709 0.016 . . . . . . . 19 L CB . 52694 1 72 . 1 . 1 19 19 LEU N N 15 125.342 0.050 . . . . . . . 19 L N . 52694 1 73 . 1 . 1 20 20 SER H H 1 8.257 0.023 . . . . . . . 20 S HN . 52694 1 74 . 1 . 1 20 20 SER C C 13 176.067 0.019 . . . . . . . 20 S CO . 52694 1 75 . 1 . 1 20 20 SER CA C 13 59.832 0.007 . . . . . . . 20 S CA . 52694 1 76 . 1 . 1 20 20 SER CB C 13 63.564 0.031 . . . . . . . 20 S CB . 52694 1 77 . 1 . 1 20 20 SER N N 15 116.009 0.033 . . . . . . . 20 S N . 52694 1 78 . 1 . 1 21 21 LYS H H 1 7.773 0.022 . . . . . . . 21 K HN . 52694 1 79 . 1 . 1 21 21 LYS C C 13 177.760 0.017 . . . . . . . 21 K CO . 52694 1 80 . 1 . 1 21 21 LYS CA C 13 56.200 0.004 . . . . . . . 21 K CA . 52694 1 81 . 1 . 1 21 21 LYS CB C 13 32.882 0.035 . . . . . . . 21 K CB . 52694 1 82 . 1 . 1 21 21 LYS N N 15 121.944 0.038 . . . . . . . 21 K N . 52694 1 83 . 1 . 1 22 22 VAL H H 1 7.770 0.025 . . . . . . . 22 V HN . 52694 1 84 . 1 . 1 22 22 VAL C C 13 177.641 0.016 . . . . . . . 22 V CO . 52694 1 85 . 1 . 1 22 22 VAL CA C 13 62.704 0.003 . . . . . . . 22 V CA . 52694 1 86 . 1 . 1 22 22 VAL CB C 13 32.660 0.000 . . . . . . . 22 V CB . 52694 1 87 . 1 . 1 22 22 VAL N N 15 120.989 0.057 . . . . . . . 22 V N . 52694 1 88 . 1 . 1 23 23 THR H H 1 8.108 0.023 . . . . . . . 23 T HN . 52694 1 89 . 1 . 1 23 23 THR C C 13 175.721 0.009 . . . . . . . 23 T CO . 52694 1 90 . 1 . 1 23 23 THR CA C 13 61.843 0.056 . . . . . . . 23 T CA . 52694 1 91 . 1 . 1 23 23 THR CB C 13 69.955 0.000 . . . . . . . 23 T CB . 52694 1 92 . 1 . 1 23 23 THR N N 15 118.048 0.063 . . . . . . . 23 T N . 52694 1 93 . 1 . 1 24 24 SER H H 1 8.183 0.028 . . . . . . . 24 S HN . 52694 1 94 . 1 . 1 24 24 SER C C 13 175.816 0.000 . . . . . . . 24 S CO . 52694 1 95 . 1 . 1 24 24 SER CA C 13 58.385 0.091 . . . . . . . 24 S CA . 52694 1 96 . 1 . 1 24 24 SER CB C 13 63.868 0.000 . . . . . . . 24 S CB . 52694 1 97 . 1 . 1 24 24 SER N N 15 118.365 0.061 . . . . . . . 24 S N . 52694 1 98 . 1 . 1 25 25 LYS H H 1 8.313 0.023 . . . . . . . 25 K HN . 52694 1 99 . 1 . 1 25 25 LYS C C 13 177.815 0.007 . . . . . . . 25 K CO . 52694 1 100 . 1 . 1 25 25 LYS CA C 13 56.601 0.074 . . . . . . . 25 K CA . 52694 1 101 . 1 . 1 25 25 LYS CB C 13 32.834 0.052 . . . . . . . 25 K CB . 52694 1 102 . 1 . 1 25 25 LYS N N 15 123.427 0.033 . . . . . . . 25 K N . 52694 1 103 . 1 . 1 26 26 CYS H H 1 8.196 0.026 . . . . . . . 26 C HN . 52694 1 104 . 1 . 1 26 26 CYS C C 13 176.455 0.006 . . . . . . . 26 C CO . 52694 1 105 . 1 . 1 26 26 CYS CA C 13 59.007 0.031 . . . . . . . 26 C CA . 52694 1 106 . 1 . 1 26 26 CYS CB C 13 28.196 0.033 . . . . . . . 26 C CB . 52694 1 107 . 1 . 1 26 26 CYS N N 15 120.107 0.037 . . . . . . . 26 C N . 52694 1 108 . 1 . 1 27 27 GLY H H 1 8.325 0.025 . . . . . . . 27 G HN . 52694 1 109 . 1 . 1 27 27 GLY C C 13 175.408 0.002 . . . . . . . 27 G CO . 52694 1 110 . 1 . 1 27 27 GLY CA C 13 45.493 0.029 . . . . . . . 27 G CA . 52694 1 111 . 1 . 1 27 27 GLY N N 15 111.604 0.039 . . . . . . . 27 G N . 52694 1 112 . 1 . 1 28 28 SER H H 1 8.154 0.022 . . . . . . . 28 S HN . 52694 1 113 . 1 . 1 28 28 SER C C 13 176.043 0.023 . . . . . . . 28 S CO . 52694 1 114 . 1 . 1 28 28 SER CA C 13 58.601 0.053 . . . . . . . 28 S CA . 52694 1 115 . 1 . 1 28 28 SER CB C 13 63.796 0.025 . . . . . . . 28 S CB . 52694 1 116 . 1 . 1 28 28 SER N N 15 115.958 0.039 . . . . . . . 28 S N . 52694 1 117 . 1 . 1 29 29 LEU H H 1 8.207 0.023 . . . . . . . 29 L HN . 52694 1 118 . 1 . 1 29 29 LEU C C 13 179.118 0.012 . . . . . . . 29 L CO . 52694 1 119 . 1 . 1 29 29 LEU CA C 13 55.565 0.012 . . . . . . . 29 L CA . 52694 1 120 . 1 . 1 29 29 LEU CB C 13 42.184 0.016 . . . . . . . 29 L CB . 52694 1 121 . 1 . 1 29 29 LEU N N 15 123.682 0.010 . . . . . . . 29 L N . 52694 1 122 . 1 . 1 30 30 GLY H H 1 8.164 0.025 . . . . . . . 30 G HN . 52694 1 123 . 1 . 1 30 30 GLY C C 13 174.921 0.001 . . . . . . . 30 G CO . 52694 1 124 . 1 . 1 30 30 GLY CA C 13 45.311 0.081 . . . . . . . 30 G CA . 52694 1 125 . 1 . 1 30 30 GLY N N 15 108.708 0.038 . . . . . . . 30 G N . 52694 1 126 . 1 . 1 31 31 ASN H H 1 8.108 0.028 . . . . . . . 31 N HN . 52694 1 127 . 1 . 1 31 31 ASN C C 13 176.508 0.000 . . . . . . . 31 N CO . 52694 1 128 . 1 . 1 31 31 ASN CA C 13 53.025 0.097 . . . . . . . 31 N CA . 52694 1 129 . 1 . 1 31 31 ASN CB C 13 38.872 0.000 . . . . . . . 31 N CB . 52694 1 130 . 1 . 1 31 31 ASN N N 15 118.542 0.040 . . . . . . . 31 N N . 52694 1 131 . 1 . 1 32 32 ILE H H 1 7.852 0.024 . . . . . . . 32 I HN . 52694 1 132 . 1 . 1 32 32 ILE C C 13 177.041 0.006 . . . . . . . 32 I CO . 52694 1 133 . 1 . 1 32 32 ILE CA C 13 61.591 0.041 . . . . . . . 32 I CA . 52694 1 134 . 1 . 1 32 32 ILE CB C 13 38.502 0.152 . . . . . . . 32 I CB . 52694 1 135 . 1 . 1 32 32 ILE N N 15 120.447 0.042 . . . . . . . 32 I N . 52694 1 136 . 1 . 1 33 33 HIS H H 1 8.175 0.025 . . . . . . . 33 H HN . 52694 1 137 . 1 . 1 33 33 HIS C C 13 176.017 0.010 . . . . . . . 33 H CO . 52694 1 138 . 1 . 1 33 33 HIS CA C 13 55.910 0.029 . . . . . . . 33 H CA . 52694 1 139 . 1 . 1 33 33 HIS CB C 13 30.682 0.002 . . . . . . . 33 H CB . 52694 1 140 . 1 . 1 33 33 HIS N N 15 122.782 0.049 . . . . . . . 33 H N . 52694 1 141 . 1 . 1 34 34 HIS H H 1 8.042 0.023 . . . . . . . 34 H HN . 52694 1 142 . 1 . 1 34 34 HIS C C 13 175.889 0.002 . . . . . . . 34 H CO . 52694 1 143 . 1 . 1 34 34 HIS CA C 13 56.140 0.019 . . . . . . . 34 H CA . 52694 1 144 . 1 . 1 34 34 HIS CB C 13 30.912 0.006 . . . . . . . 34 H CB . 52694 1 145 . 1 . 1 34 34 HIS N N 15 121.283 0.033 . . . . . . . 34 H N . 52694 1 146 . 1 . 1 35 35 LYS H H 1 8.230 0.025 . . . . . . . 35 K HN . 52694 1 147 . 1 . 1 35 35 LYS C C 13 175.442 0.011 . . . . . . . 35 K CO . 52694 1 148 . 1 . 1 35 35 LYS CA C 13 54.076 0.094 . . . . . . . 35 K CA . 52694 1 149 . 1 . 1 35 35 LYS CB C 13 32.574 0.000 . . . . . . . 35 K CB . 52694 1 150 . 1 . 1 35 35 LYS N N 15 124.613 0.046 . . . . . . . 35 K N . 52694 1 151 . 1 . 1 36 36 PRO C C 13 178.832 0.000 . . . . . . . 36 P CO . 52694 1 152 . 1 . 1 36 36 PRO CA C 13 63.487 0.117 . . . . . . . 36 P CA . 52694 1 153 . 1 . 1 36 36 PRO CB C 13 32.216 0.000 . . . . . . . 36 P CB . 52694 1 154 . 1 . 1 36 36 PRO N N 15 137.372 0.000 . . . . . . . 36 P N . 52694 1 155 . 1 . 1 37 37 GLY H H 1 8.556 0.026 . . . . . . . 37 G HN . 52694 1 156 . 1 . 1 37 37 GLY C C 13 176.144 0.000 . . . . . . . 37 G CO . 52694 1 157 . 1 . 1 37 37 GLY CA C 13 45.515 0.000 . . . . . . . 37 G CA . 52694 1 158 . 1 . 1 37 37 GLY N N 15 110.632 0.043 . . . . . . . 37 G N . 52694 1 159 . 1 . 1 38 38 GLY C C 13 175.957 0.000 . . . . . . . 38 G CO . 52694 1 160 . 1 . 1 38 38 GLY CA C 13 45.447 0.000 . . . . . . . 38 G CA . 52694 1 161 . 1 . 1 39 39 GLY H H 1 8.238 0.024 . . . . . . . 39 G HN . 52694 1 162 . 1 . 1 39 39 GLY C C 13 175.139 0.029 . . . . . . . 39 G CO . 52694 1 163 . 1 . 1 39 39 GLY CA C 13 45.230 0.036 . . . . . . . 39 G CA . 52694 1 164 . 1 . 1 39 39 GLY N N 15 108.723 0.037 . . . . . . . 39 G N . 52694 1 165 . 1 . 1 40 40 GLN H H 1 8.123 0.024 . . . . . . . 40 Q HN . 52694 1 166 . 1 . 1 40 40 GLN C C 13 177.111 0.002 . . . . . . . 40 Q CO . 52694 1 167 . 1 . 1 40 40 GLN CA C 13 55.772 0.000 . . . . . . . 40 Q CA . 52694 1 168 . 1 . 1 40 40 GLN CB C 13 29.613 0.016 . . . . . . . 40 Q CB . 52694 1 169 . 1 . 1 40 40 GLN N N 15 119.772 0.043 . . . . . . . 40 Q N . 52694 1 170 . 1 . 1 41 41 VAL H H 1 8.079 0.024 . . . . . . . 41 V HN . 52694 1 171 . 1 . 1 41 41 VAL C C 13 177.094 0.000 . . . . . . . 41 V CO . 52694 1 172 . 1 . 1 41 41 VAL CA C 13 62.386 0.007 . . . . . . . 41 V CA . 52694 1 173 . 1 . 1 41 41 VAL CB C 13 32.878 0.039 . . . . . . . 41 V CB . 52694 1 174 . 1 . 1 41 41 VAL N N 15 121.832 0.061 . . . . . . . 41 V N . 52694 1 175 . 1 . 1 42 42 GLU H H 1 8.369 0.023 . . . . . . . 42 E HN . 52694 1 176 . 1 . 1 42 42 GLU C C 13 177.254 0.004 . . . . . . . 42 E CO . 52694 1 177 . 1 . 1 42 42 GLU CA C 13 56.353 0.007 . . . . . . . 42 E CA . 52694 1 178 . 1 . 1 42 42 GLU CB C 13 30.556 0.000 . . . . . . . 42 E CB . 52694 1 179 . 1 . 1 42 42 GLU N N 15 125.577 0.050 . . . . . . . 42 E N . 52694 1 180 . 1 . 1 43 43 VAL H H 1 8.218 0.025 . . . . . . . 43 V HN . 52694 1 181 . 1 . 1 43 43 VAL C C 13 177.273 0.025 . . . . . . . 43 V CO . 52694 1 182 . 1 . 1 43 43 VAL CA C 13 62.365 0.014 . . . . . . . 43 V CA . 52694 1 183 . 1 . 1 43 43 VAL CB C 13 32.796 0.043 . . . . . . . 43 V CB . 52694 1 184 . 1 . 1 43 43 VAL N N 15 123.538 0.062 . . . . . . . 43 V N . 52694 1 185 . 1 . 1 44 44 LYS H H 1 8.371 0.024 . . . . . . . 44 K HN . 52694 1 186 . 1 . 1 44 44 LYS C C 13 177.608 0.009 . . . . . . . 44 K CO . 52694 1 187 . 1 . 1 44 44 LYS CA C 13 56.295 0.010 . . . . . . . 44 K CA . 52694 1 188 . 1 . 1 44 44 LYS CB C 13 33.089 0.008 . . . . . . . 44 K CB . 52694 1 189 . 1 . 1 44 44 LYS N N 15 126.380 0.054 . . . . . . . 44 K N . 52694 1 190 . 1 . 1 45 45 SER H H 1 8.256 0.024 . . . . . . . 45 S HN . 52694 1 191 . 1 . 1 45 45 SER C C 13 175.693 0.006 . . . . . . . 45 S CO . 52694 1 192 . 1 . 1 45 45 SER CA C 13 58.353 0.007 . . . . . . . 45 S CA . 52694 1 193 . 1 . 1 45 45 SER CB C 13 63.837 0.000 . . . . . . . 45 S CB . 52694 1 194 . 1 . 1 45 45 SER N N 15 117.701 0.045 . . . . . . . 45 S N . 52694 1 195 . 1 . 1 46 46 GLU H H 1 8.390 0.023 . . . . . . . 46 E HN . 52694 1 196 . 1 . 1 46 46 GLU C C 13 177.435 0.009 . . . . . . . 46 E CO . 52694 1 197 . 1 . 1 46 46 GLU CA C 13 56.607 0.007 . . . . . . . 46 E CA . 52694 1 198 . 1 . 1 46 46 GLU CB C 13 30.434 0.059 . . . . . . . 46 E CB . 52694 1 199 . 1 . 1 46 46 GLU N N 15 123.384 0.033 . . . . . . . 46 E N . 52694 1 200 . 1 . 1 47 47 LYS H H 1 8.181 0.023 . . . . . . . 47 K HN . 52694 1 201 . 1 . 1 47 47 LYS C C 13 177.603 0.013 . . . . . . . 47 K CO . 52694 1 202 . 1 . 1 47 47 LYS CA C 13 56.353 0.028 . . . . . . . 47 K CA . 52694 1 203 . 1 . 1 47 47 LYS CB C 13 32.847 0.039 . . . . . . . 47 K CB . 52694 1 204 . 1 . 1 47 47 LYS N N 15 122.279 0.052 . . . . . . . 47 K N . 52694 1 205 . 1 . 1 48 48 LEU H H 1 8.092 0.023 . . . . . . . 48 L HN . 52694 1 206 . 1 . 1 48 48 LEU C C 13 177.957 0.016 . . . . . . . 48 L CO . 52694 1 207 . 1 . 1 48 48 LEU CA C 13 55.091 0.003 . . . . . . . 48 L CA . 52694 1 208 . 1 . 1 48 48 LEU CB C 13 42.270 0.132 . . . . . . . 48 L CB . 52694 1 209 . 1 . 1 48 48 LEU N N 15 123.537 0.033 . . . . . . . 48 L N . 52694 1 210 . 1 . 1 49 49 ASP H H 1 8.163 0.023 . . . . . . . 49 D HN . 52694 1 211 . 1 . 1 49 49 ASP C C 13 177.201 0.002 . . . . . . . 49 D CO . 52694 1 212 . 1 . 1 49 49 ASP CA C 13 54.101 0.000 . . . . . . . 49 D CA . 52694 1 213 . 1 . 1 49 49 ASP CB C 13 41.417 0.027 . . . . . . . 49 D CB . 52694 1 214 . 1 . 1 49 49 ASP N N 15 121.146 0.033 . . . . . . . 49 D N . 52694 1 215 . 1 . 1 50 50 PHE H H 1 8.042 0.023 . . . . . . . 50 F HN . 52694 1 216 . 1 . 1 50 50 PHE C C 13 177.320 0.008 . . . . . . . 50 F CO . 52694 1 217 . 1 . 1 50 50 PHE CA C 13 58.531 0.034 . . . . . . . 50 F CA . 52694 1 218 . 1 . 1 50 50 PHE CB C 13 39.300 0.015 . . . . . . . 50 F CB . 52694 1 219 . 1 . 1 50 50 PHE N N 15 121.066 0.049 . . . . . . . 50 F N . 52694 1 220 . 1 . 1 51 51 LYS H H 1 8.053 0.024 . . . . . . . 51 K HN . 52694 1 221 . 1 . 1 51 51 LYS C C 13 177.412 0.021 . . . . . . . 51 K CO . 52694 1 222 . 1 . 1 51 51 LYS CA C 13 57.038 0.007 . . . . . . . 51 K CA . 52694 1 223 . 1 . 1 51 51 LYS CB C 13 32.808 0.000 . . . . . . . 51 K CB . 52694 1 224 . 1 . 1 51 51 LYS N N 15 121.738 0.043 . . . . . . . 51 K N . 52694 1 225 . 1 . 1 52 52 ASP H H 1 7.987 0.021 . . . . . . . 52 D HN . 52694 1 226 . 1 . 1 52 52 ASP C C 13 177.275 0.014 . . . . . . . 52 D CO . 52694 1 227 . 1 . 1 52 52 ASP CA C 13 54.608 0.007 . . . . . . . 52 D CA . 52694 1 228 . 1 . 1 52 52 ASP CB C 13 41.171 0.031 . . . . . . . 52 D CB . 52694 1 229 . 1 . 1 52 52 ASP N N 15 120.072 0.037 . . . . . . . 52 D N . 52694 1 230 . 1 . 1 53 53 ARG H H 1 7.879 0.022 . . . . . . . 53 R HN . 52694 1 231 . 1 . 1 53 53 ARG C C 13 177.601 0.016 . . . . . . . 53 R CO . 52694 1 232 . 1 . 1 53 53 ARG CA C 13 56.422 0.020 . . . . . . . 53 R CA . 52694 1 233 . 1 . 1 53 53 ARG CB C 13 30.837 0.016 . . . . . . . 53 R CB . 52694 1 234 . 1 . 1 53 53 ARG N N 15 120.846 0.042 . . . . . . . 53 R N . 52694 1 235 . 1 . 1 54 54 VAL H H 1 8.023 0.023 . . . . . . . 54 V HN . 52694 1 236 . 1 . 1 54 54 VAL C C 13 177.565 0.013 . . . . . . . 54 V CO . 52694 1 237 . 1 . 1 54 54 VAL CA C 13 62.889 0.004 . . . . . . . 54 V CA . 52694 1 238 . 1 . 1 54 54 VAL CB C 13 32.606 0.039 . . . . . . . 54 V CB . 52694 1 239 . 1 . 1 54 54 VAL N N 15 121.632 0.049 . . . . . . . 54 V N . 52694 1 240 . 1 . 1 55 55 GLN H H 1 8.349 0.024 . . . . . . . 55 Q HN . 52694 1 241 . 1 . 1 55 55 GLN C C 13 177.205 0.002 . . . . . . . 55 Q CO . 52694 1 242 . 1 . 1 55 55 GLN CA C 13 55.994 0.017 . . . . . . . 55 Q CA . 52694 1 243 . 1 . 1 55 55 GLN CB C 13 29.550 0.000 . . . . . . . 55 Q CB . 52694 1 244 . 1 . 1 55 55 GLN N N 15 124.295 0.052 . . . . . . . 55 Q N . 52694 1 245 . 1 . 1 56 56 SER H H 1 8.216 0.024 . . . . . . . 56 S HN . 52694 1 246 . 1 . 1 56 56 SER C C 13 175.648 0.000 . . . . . . . 56 S CO . 52694 1 247 . 1 . 1 56 56 SER CA C 13 58.633 0.007 . . . . . . . 56 S CA . 52694 1 248 . 1 . 1 56 56 SER CB C 13 63.755 0.012 . . . . . . . 56 S CB . 52694 1 249 . 1 . 1 56 56 SER N N 15 117.516 0.049 . . . . . . . 56 S N . 52694 1 250 . 1 . 1 57 57 LYS H H 1 8.234 0.022 . . . . . . . 57 K HN . 52694 1 251 . 1 . 1 57 57 LYS C C 13 177.822 0.014 . . . . . . . 57 K CO . 52694 1 252 . 1 . 1 57 57 LYS CA C 13 56.436 0.000 . . . . . . . 57 K CA . 52694 1 253 . 1 . 1 57 57 LYS CB C 13 33.003 0.016 . . . . . . . 57 K CB . 52694 1 254 . 1 . 1 57 57 LYS N N 15 123.330 0.052 . . . . . . . 57 K N . 52694 1 255 . 1 . 1 58 58 ILE H H 1 8.008 0.024 . . . . . . . 58 I HN . 52694 1 256 . 1 . 1 58 58 ILE C C 13 178.029 0.006 . . . . . . . 58 I CO . 52694 1 257 . 1 . 1 58 58 ILE CA C 13 61.670 0.003 . . . . . . . 58 I CA . 52694 1 258 . 1 . 1 58 58 ILE CB C 13 38.478 0.004 . . . . . . . 58 I CB . 52694 1 259 . 1 . 1 58 58 ILE N N 15 122.227 0.050 . . . . . . . 58 I N . 52694 1 260 . 1 . 1 59 59 GLY H H 1 8.381 0.025 . . . . . . . 59 G HN . 52694 1 261 . 1 . 1 59 59 GLY C C 13 175.289 0.000 . . . . . . . 59 G CO . 52694 1 262 . 1 . 1 59 59 GLY CA C 13 45.293 0.010 . . . . . . . 59 G CA . 52694 1 263 . 1 . 1 59 59 GLY N N 15 113.410 0.049 . . . . . . . 59 G N . 52694 1 264 . 1 . 1 60 60 SER H H 1 8.017 0.024 . . . . . . . 60 S HN . 52694 1 265 . 1 . 1 60 60 SER C C 13 176.100 0.022 . . . . . . . 60 S CO . 52694 1 266 . 1 . 1 60 60 SER CA C 13 58.552 0.006 . . . . . . . 60 S CA . 52694 1 267 . 1 . 1 60 60 SER CB C 13 63.938 0.031 . . . . . . . 60 S CB . 52694 1 268 . 1 . 1 60 60 SER N N 15 115.466 0.040 . . . . . . . 60 S N . 52694 1 269 . 1 . 1 61 61 LEU H H 1 8.265 0.023 . . . . . . . 61 L HN . 52694 1 270 . 1 . 1 61 61 LEU C C 13 178.394 0.007 . . . . . . . 61 L CO . 52694 1 271 . 1 . 1 61 61 LEU CA C 13 55.350 0.011 . . . . . . . 61 L CA . 52694 1 272 . 1 . 1 61 61 LEU CB C 13 42.091 0.008 . . . . . . . 61 L CB . 52694 1 273 . 1 . 1 61 61 LEU N N 15 123.853 0.038 . . . . . . . 61 L N . 52694 1 274 . 1 . 1 62 62 ASP H H 1 8.020 0.022 . . . . . . . 62 D HN . 52694 1 275 . 1 . 1 62 62 ASP C C 13 177.039 0.000 . . . . . . . 62 D CO . 52694 1 276 . 1 . 1 62 62 ASP CA C 13 54.628 0.007 . . . . . . . 62 D CA . 52694 1 277 . 1 . 1 62 62 ASP CB C 13 41.160 0.011 . . . . . . . 62 D CB . 52694 1 278 . 1 . 1 62 62 ASP N N 15 120.044 0.045 . . . . . . . 62 D N . 52694 1 279 . 1 . 1 63 63 ASN H H 1 8.110 0.023 . . . . . . . 63 N HN . 52694 1 280 . 1 . 1 63 63 ASN C C 13 176.209 0.014 . . . . . . . 63 N CO . 52694 1 281 . 1 . 1 63 63 ASN CA C 13 53.376 0.014 . . . . . . . 63 N CA . 52694 1 282 . 1 . 1 63 63 ASN CB C 13 38.786 0.031 . . . . . . . 63 N CB . 52694 1 283 . 1 . 1 63 63 ASN N N 15 118.369 0.033 . . . . . . . 63 N N . 52694 1 284 . 1 . 1 64 64 ILE H H 1 7.890 0.023 . . . . . . . 64 I HN . 52694 1 285 . 1 . 1 64 64 ILE C C 13 177.537 0.014 . . . . . . . 64 I CO . 52694 1 286 . 1 . 1 64 64 ILE CA C 13 61.352 0.020 . . . . . . . 64 I CA . 52694 1 287 . 1 . 1 64 64 ILE CB C 13 38.651 0.026 . . . . . . . 64 I CB . 52694 1 288 . 1 . 1 64 64 ILE N N 15 120.660 0.047 . . . . . . . 64 I N . 52694 1 289 . 1 . 1 65 65 THR H H 1 8.095 0.021 . . . . . . . 65 T HN . 52694 1 290 . 1 . 1 65 65 THR C C 13 175.176 0.000 . . . . . . . 65 T CO . 52694 1 291 . 1 . 1 65 65 THR CA C 13 62.194 0.020 . . . . . . . 65 T CA . 52694 1 292 . 1 . 1 65 65 THR CB C 13 69.745 0.077 . . . . . . . 65 T CB . 52694 1 293 . 1 . 1 65 65 THR N N 15 118.448 0.045 . . . . . . . 65 T N . 52694 1 294 . 1 . 1 66 66 HIS H H 1 8.199 0.023 . . . . . . . 66 H HN . 52694 1 295 . 1 . 1 66 66 HIS C C 13 175.851 0.012 . . . . . . . 66 H CO . 52694 1 296 . 1 . 1 66 66 HIS CA C 13 56.285 0.075 . . . . . . . 66 H CA . 52694 1 297 . 1 . 1 66 66 HIS CB C 13 30.802 0.019 . . . . . . . 66 H CB . 52694 1 298 . 1 . 1 66 66 HIS N N 15 123.052 0.033 . . . . . . . 66 H N . 52694 1 299 . 1 . 1 67 67 VAL H H 1 8.015 0.025 . . . . . . . 67 V HN . 52694 1 300 . 1 . 1 67 67 VAL C C 13 175.377 0.010 . . . . . . . 67 V CO . 52694 1 301 . 1 . 1 67 67 VAL CA C 13 59.733 0.079 . . . . . . . 67 V CA . 52694 1 302 . 1 . 1 67 67 VAL CB C 13 32.777 0.000 . . . . . . . 67 V CB . 52694 1 303 . 1 . 1 67 67 VAL N N 15 124.372 0.056 . . . . . . . 67 V N . 52694 1 304 . 1 . 1 68 68 PRO C C 13 178.836 0.000 . . . . . . . 68 P CO . 52694 1 305 . 1 . 1 68 68 PRO CA C 13 63.443 0.113 . . . . . . . 68 P CA . 52694 1 306 . 1 . 1 68 68 PRO CB C 13 32.153 0.000 . . . . . . . 68 P CB . 52694 1 307 . 1 . 1 68 68 PRO N N 15 139.788 0.000 . . . . . . . 68 P N . 52694 1 308 . 1 . 1 69 69 GLY H H 1 8.507 0.025 . . . . . . . 69 G HN . 52694 1 309 . 1 . 1 69 69 GLY C C 13 176.059 0.000 . . . . . . . 69 G CO . 52694 1 310 . 1 . 1 69 69 GLY CA C 13 45.392 0.000 . . . . . . . 69 G CA . 52694 1 311 . 1 . 1 69 69 GLY N N 15 110.249 0.037 . . . . . . . 69 G N . 52694 1 312 . 1 . 1 71 71 GLY C C 13 175.101 0.000 . . . . . . . 71 G CO . 52694 1 313 . 1 . 1 71 71 GLY CA C 13 45.276 0.000 . . . . . . . 71 G CA . 52694 1 314 . 1 . 1 72 72 ASN H H 1 8.209 0.023 . . . . . . . 72 N HN . 52694 1 315 . 1 . 1 72 72 ASN C C 13 176.406 0.024 . . . . . . . 72 N CO . 52694 1 316 . 1 . 1 72 72 ASN CA C 13 53.290 0.003 . . . . . . . 72 N CA . 52694 1 317 . 1 . 1 72 72 ASN CB C 13 38.962 0.020 . . . . . . . 72 N CB . 52694 1 318 . 1 . 1 72 72 ASN N N 15 118.423 0.033 . . . . . . . 72 N N . 52694 1 319 . 1 . 1 73 73 LYS H H 1 8.149 0.023 . . . . . . . 73 K HN . 52694 1 320 . 1 . 1 73 73 LYS C C 13 177.586 0.012 . . . . . . . 73 K CO . 52694 1 321 . 1 . 1 73 73 LYS CA C 13 56.460 0.010 . . . . . . . 73 K CA . 52694 1 322 . 1 . 1 73 73 LYS CB C 13 33.023 0.011 . . . . . . . 73 K CB . 52694 1 323 . 1 . 1 73 73 LYS N N 15 121.802 0.043 . . . . . . . 73 K N . 52694 1 324 . 1 . 1 74 74 LYS H H 1 8.205 0.023 . . . . . . . 74 K HN . 52694 1 325 . 1 . 1 74 74 LYS C C 13 177.577 0.033 . . . . . . . 74 K CO . 52694 1 326 . 1 . 1 74 74 LYS CA C 13 56.463 0.045 . . . . . . . 74 K CA . 52694 1 327 . 1 . 1 74 74 LYS CB C 13 32.993 0.068 . . . . . . . 74 K CB . 52694 1 328 . 1 . 1 74 74 LYS N N 15 123.207 0.045 . . . . . . . 74 K N . 52694 1 329 . 1 . 1 75 75 ILE H H 1 8.078 0.025 . . . . . . . 75 I HN . 52694 1 330 . 1 . 1 75 75 ILE C C 13 177.380 0.003 . . . . . . . 75 I CO . 52694 1 331 . 1 . 1 75 75 ILE CA C 13 61.090 0.002 . . . . . . . 75 I CA . 52694 1 332 . 1 . 1 75 75 ILE CB C 13 38.603 0.020 . . . . . . . 75 I CB . 52694 1 333 . 1 . 1 75 75 ILE N N 15 123.288 0.052 . . . . . . . 75 I N . 52694 1 334 . 1 . 1 76 76 GLU H H 1 8.405 0.023 . . . . . . . 76 E HN . 52694 1 335 . 1 . 1 76 76 GLU C C 13 177.685 0.009 . . . . . . . 76 E CO . 52694 1 336 . 1 . 1 76 76 GLU CA C 13 56.388 0.000 . . . . . . . 76 E CA . 52694 1 337 . 1 . 1 76 76 GLU CB C 13 30.505 0.004 . . . . . . . 76 E CB . 52694 1 338 . 1 . 1 76 76 GLU N N 15 125.846 0.053 . . . . . . . 76 E N . 52694 1 339 . 1 . 1 77 77 THR H H 1 8.104 0.023 . . . . . . . 77 T HN . 52694 1 340 . 1 . 1 77 77 THR C C 13 175.666 0.006 . . . . . . . 77 T CO . 52694 1 341 . 1 . 1 77 77 THR CA C 13 62.338 0.000 . . . . . . . 77 T CA . 52694 1 342 . 1 . 1 77 77 THR CB C 13 69.718 0.050 . . . . . . . 77 T CB . 52694 1 343 . 1 . 1 77 77 THR N N 15 115.789 0.050 . . . . . . . 77 T N . 52694 1 344 . 1 . 1 78 78 HIS H H 1 8.227 0.024 . . . . . . . 78 H HN . 52694 1 345 . 1 . 1 78 78 HIS C C 13 176.346 0.017 . . . . . . . 78 H CO . 52694 1 346 . 1 . 1 78 78 HIS CA C 13 56.494 0.024 . . . . . . . 78 H CA . 52694 1 347 . 1 . 1 78 78 HIS CB C 13 30.692 0.020 . . . . . . . 78 H CB . 52694 1 348 . 1 . 1 78 78 HIS N N 15 121.709 0.050 . . . . . . . 78 H N . 52694 1 349 . 1 . 1 79 79 LYS H H 1 8.075 0.026 . . . . . . . 79 K HN . 52694 1 350 . 1 . 1 79 79 LYS C C 13 177.627 0.014 . . . . . . . 79 K CO . 52694 1 351 . 1 . 1 79 79 LYS CA C 13 56.491 0.000 . . . . . . . 79 K CA . 52694 1 352 . 1 . 1 79 79 LYS CB C 13 32.999 0.004 . . . . . . . 79 K CB . 52694 1 353 . 1 . 1 79 79 LYS N N 15 122.472 0.050 . . . . . . . 79 K N . 52694 1 354 . 1 . 1 80 80 LEU H H 1 8.152 0.025 . . . . . . . 80 L HN . 52694 1 355 . 1 . 1 80 80 LEU C C 13 178.611 0.006 . . . . . . . 80 L CO . 52694 1 356 . 1 . 1 80 80 LEU CA C 13 55.354 0.000 . . . . . . . 80 L CA . 52694 1 357 . 1 . 1 80 80 LEU CB C 13 42.333 0.039 . . . . . . . 80 L CB . 52694 1 358 . 1 . 1 80 80 LEU N N 15 123.256 0.046 . . . . . . . 80 L N . 52694 1 359 . 1 . 1 81 81 THR H H 1 7.913 0.024 . . . . . . . 81 T HN . 52694 1 360 . 1 . 1 81 81 THR C C 13 175.279 0.002 . . . . . . . 81 T CO . 52694 1 361 . 1 . 1 81 81 THR CA C 13 61.900 0.006 . . . . . . . 81 T CA . 52694 1 362 . 1 . 1 81 81 THR CB C 13 70.076 0.035 . . . . . . . 81 T CB . 52694 1 363 . 1 . 1 81 81 THR N N 15 114.674 0.045 . . . . . . . 81 T N . 52694 1 364 . 1 . 1 82 82 PHE H H 1 8.132 0.024 . . . . . . . 82 F HN . 52694 1 365 . 1 . 1 82 82 PHE C C 13 176.752 0.002 . . . . . . . 82 F CO . 52694 1 366 . 1 . 1 82 82 PHE CA C 13 58.227 0.003 . . . . . . . 82 F CA . 52694 1 367 . 1 . 1 82 82 PHE CB C 13 39.663 0.020 . . . . . . . 82 F CB . 52694 1 368 . 1 . 1 82 82 PHE N N 15 122.649 0.045 . . . . . . . 82 F N . 52694 1 369 . 1 . 1 83 83 ARG H H 1 8.018 0.023 . . . . . . . 83 R HN . 52694 1 370 . 1 . 1 83 83 ARG C C 13 177.176 0.004 . . . . . . . 83 R CO . 52694 1 371 . 1 . 1 83 83 ARG CA C 13 56.159 0.010 . . . . . . . 83 R CA . 52694 1 372 . 1 . 1 83 83 ARG CB C 13 31.039 0.000 . . . . . . . 83 R CB . 52694 1 373 . 1 . 1 83 83 ARG N N 15 123.016 0.046 . . . . . . . 83 R N . 52694 1 374 . 1 . 1 84 84 GLU H H 1 8.222 0.022 . . . . . . . 84 E HN . 52694 1 375 . 1 . 1 84 84 GLU C C 13 177.594 0.015 . . . . . . . 84 E CO . 52694 1 376 . 1 . 1 84 84 GLU CA C 13 56.987 0.003 . . . . . . . 84 E CA . 52694 1 377 . 1 . 1 84 84 GLU CB C 13 30.286 0.012 . . . . . . . 84 E CB . 52694 1 378 . 1 . 1 84 84 GLU N N 15 122.004 0.039 . . . . . . . 84 E N . 52694 1 379 . 1 . 1 85 85 ASN H H 1 8.325 0.023 . . . . . . . 85 N HN . 52694 1 380 . 1 . 1 85 85 ASN C C 13 176.286 0.019 . . . . . . . 85 N CO . 52694 1 381 . 1 . 1 85 85 ASN CA C 13 53.423 0.013 . . . . . . . 85 N CA . 52694 1 382 . 1 . 1 85 85 ASN CB C 13 38.852 0.020 . . . . . . . 85 N CB . 52694 1 383 . 1 . 1 85 85 ASN N N 15 119.631 0.044 . . . . . . . 85 N N . 52694 1 384 . 1 . 1 86 86 ALA H H 1 8.069 0.023 . . . . . . . 86 A HN . 52694 1 385 . 1 . 1 86 86 ALA C C 13 179.004 0.016 . . . . . . . 86 A CO . 52694 1 386 . 1 . 1 86 86 ALA CA C 13 53.002 0.004 . . . . . . . 86 A CA . 52694 1 387 . 1 . 1 86 86 ALA CB C 13 19.153 0.039 . . . . . . . 86 A CB . 52694 1 388 . 1 . 1 86 86 ALA N N 15 124.219 0.033 . . . . . . . 86 A N . 52694 1 389 . 1 . 1 87 87 LYS H H 1 8.030 0.023 . . . . . . . 87 K HN . 52694 1 390 . 1 . 1 87 87 LYS C C 13 177.620 0.013 . . . . . . . 87 K CO . 52694 1 391 . 1 . 1 87 87 LYS CA C 13 56.388 0.000 . . . . . . . 87 K CA . 52694 1 392 . 1 . 1 87 87 LYS CB C 13 32.999 0.004 . . . . . . . 87 K CB . 52694 1 393 . 1 . 1 87 87 LYS N N 15 120.074 0.049 . . . . . . . 87 K N . 52694 1 394 . 1 . 1 88 88 ALA H H 1 8.047 0.023 . . . . . . . 88 A HN . 52694 1 395 . 1 . 1 88 88 ALA C C 13 178.932 0.010 . . . . . . . 88 A CO . 52694 1 396 . 1 . 1 88 88 ALA CA C 13 52.599 0.011 . . . . . . . 88 A CA . 52694 1 397 . 1 . 1 88 88 ALA CB C 13 19.348 0.015 . . . . . . . 88 A CB . 52694 1 398 . 1 . 1 88 88 ALA N N 15 124.927 0.040 . . . . . . . 88 A N . 52694 1 399 . 1 . 1 89 89 LYS H H 1 8.171 0.024 . . . . . . . 89 K HN . 52694 1 400 . 1 . 1 89 89 LYS C C 13 178.039 0.012 . . . . . . . 89 K CO . 52694 1 401 . 1 . 1 89 89 LYS CA C 13 56.494 0.010 . . . . . . . 89 K CA . 52694 1 402 . 1 . 1 89 89 LYS CB C 13 33.078 0.020 . . . . . . . 89 K CB . 52694 1 403 . 1 . 1 89 89 LYS N N 15 120.829 0.048 . . . . . . . 89 K N . 52694 1 404 . 1 . 1 90 90 THR H H 1 8.018 0.023 . . . . . . . 90 T HN . 52694 1 405 . 1 . 1 90 90 THR C C 13 175.244 0.010 . . . . . . . 90 T CO . 52694 1 406 . 1 . 1 90 90 THR CA C 13 61.800 0.010 . . . . . . . 90 T CA . 52694 1 407 . 1 . 1 90 90 THR CB C 13 69.987 0.054 . . . . . . . 90 T CB . 52694 1 408 . 1 . 1 90 90 THR N N 15 114.984 0.039 . . . . . . . 90 T N . 52694 1 409 . 1 . 1 91 91 ASP H H 1 8.189 0.022 . . . . . . . 91 D HN . 52694 1 410 . 1 . 1 91 91 ASP C C 13 177.250 0.000 . . . . . . . 91 D CO . 52694 1 411 . 1 . 1 91 91 ASP CA C 13 54.186 0.004 . . . . . . . 91 D CA . 52694 1 412 . 1 . 1 91 91 ASP CB C 13 41.163 0.024 . . . . . . . 91 D CB . 52694 1 413 . 1 . 1 91 91 ASP N N 15 122.625 0.052 . . . . . . . 91 D N . 52694 1 414 . 1 . 1 92 92 HIS H H 1 8.206 0.023 . . . . . . . 92 H HN . 52694 1 415 . 1 . 1 92 92 HIS C C 13 177.096 0.006 . . . . . . . 92 H CO . 52694 1 416 . 1 . 1 92 92 HIS CA C 13 56.538 0.020 . . . . . . . 92 H CA . 52694 1 417 . 1 . 1 92 92 HIS CB C 13 30.162 0.051 . . . . . . . 92 H CB . 52694 1 418 . 1 . 1 92 92 HIS N N 15 120.287 0.033 . . . . . . . 92 H N . 52694 1 419 . 1 . 1 93 93 GLY H H 1 8.310 0.024 . . . . . . . 93 G HN . 52694 1 420 . 1 . 1 93 93 GLY C C 13 175.062 0.004 . . . . . . . 93 G CO . 52694 1 421 . 1 . 1 93 93 GLY CA C 13 45.492 0.011 . . . . . . . 93 G CA . 52694 1 422 . 1 . 1 93 93 GLY N N 15 109.949 0.032 . . . . . . . 93 G N . 52694 1 423 . 1 . 1 94 94 ALA H H 1 7.943 0.024 . . . . . . . 94 A HN . 52694 1 424 . 1 . 1 94 94 ALA C C 13 178.795 0.010 . . . . . . . 94 A CO . 52694 1 425 . 1 . 1 94 94 ALA CA C 13 52.444 0.014 . . . . . . . 94 A CA . 52694 1 426 . 1 . 1 94 94 ALA CB C 13 19.516 0.011 . . . . . . . 94 A CB . 52694 1 427 . 1 . 1 94 94 ALA N N 15 123.496 0.038 . . . . . . . 94 A N . 52694 1 428 . 1 . 1 95 95 GLU H H 1 8.233 0.022 . . . . . . . 95 E HN . 52694 1 429 . 1 . 1 95 95 GLU C C 13 177.475 0.009 . . . . . . . 95 E CO . 52694 1 430 . 1 . 1 95 95 GLU CA C 13 56.566 0.007 . . . . . . . 95 E CA . 52694 1 431 . 1 . 1 95 95 GLU CB C 13 30.166 0.008 . . . . . . . 95 E CB . 52694 1 432 . 1 . 1 95 95 GLU N N 15 120.128 0.047 . . . . . . . 95 E N . 52694 1 433 . 1 . 1 96 96 ILE H H 1 8.038 0.023 . . . . . . . 96 I HN . 52694 1 434 . 1 . 1 96 96 ILE C C 13 176.945 0.004 . . . . . . . 96 I CO . 52694 1 435 . 1 . 1 96 96 ILE CA C 13 61.123 0.011 . . . . . . . 96 I CA . 52694 1 436 . 1 . 1 96 96 ILE CB C 13 38.498 0.008 . . . . . . . 96 I CB . 52694 1 437 . 1 . 1 96 96 ILE N N 15 123.301 0.060 . . . . . . . 96 I N . 52694 1 438 . 1 . 1 97 97 VAL H H 1 8.014 0.025 . . . . . . . 97 V HN . 52694 1 439 . 1 . 1 97 97 VAL C C 13 176.729 0.001 . . . . . . . 97 V CO . 52694 1 440 . 1 . 1 97 97 VAL CA C 13 62.074 0.003 . . . . . . . 97 V CA . 52694 1 441 . 1 . 1 97 97 VAL CB C 13 32.859 0.027 . . . . . . . 97 V CB . 52694 1 442 . 1 . 1 97 97 VAL N N 15 125.636 0.062 . . . . . . . 97 V N . 52694 1 443 . 1 . 1 98 98 TYR H H 1 8.287 0.025 . . . . . . . 98 Y HN . 52694 1 444 . 1 . 1 98 98 TYR C C 13 176.379 0.012 . . . . . . . 98 Y CO . 52694 1 445 . 1 . 1 98 98 TYR CA C 13 58.223 0.000 . . . . . . . 98 Y CA . 52694 1 446 . 1 . 1 98 98 TYR CB C 13 39.070 0.012 . . . . . . . 98 Y CB . 52694 1 447 . 1 . 1 98 98 TYR N N 15 125.956 0.060 . . . . . . . 98 Y N . 52694 1 448 . 1 . 1 99 99 LYS H H 1 7.950 0.022 . . . . . . . 99 K HN . 52694 1 449 . 1 . 1 99 99 LYS C C 13 176.629 0.008 . . . . . . . 99 K CO . 52694 1 450 . 1 . 1 99 99 LYS CA C 13 55.552 0.021 . . . . . . . 99 K CA . 52694 1 451 . 1 . 1 99 99 LYS CB C 13 33.635 0.015 . . . . . . . 99 K CB . 52694 1 452 . 1 . 1 99 99 LYS N N 15 124.910 0.056 . . . . . . . 99 K N . 52694 1 453 . 1 . 1 100 100 SER H H 1 8.198 0.024 . . . . . . . 100 S HN . 52694 1 454 . 1 . 1 100 100 SER C C 13 173.931 0.048 . . . . . . . 100 S CO . 52694 1 455 . 1 . 1 100 100 SER CA C 13 56.525 0.116 . . . . . . . 100 S CA . 52694 1 456 . 1 . 1 100 100 SER CB C 13 63.096 0.000 . . . . . . . 100 S CB . 52694 1 457 . 1 . 1 100 100 SER N N 15 119.417 0.045 . . . . . . . 100 S N . 52694 1 458 . 1 . 1 101 101 PRO C C 13 177.797 0.000 . . . . . . . 101 P CO . 52694 1 459 . 1 . 1 101 101 PRO CA C 13 63.240 0.012 . . . . . . . 101 P CA . 52694 1 460 . 1 . 1 101 101 PRO CB C 13 32.270 0.000 . . . . . . . 101 P CB . 52694 1 461 . 1 . 1 101 101 PRO N N 15 138.079 0.000 . . . . . . . 101 P N . 52694 1 462 . 1 . 1 102 102 VAL H H 1 8.074 0.024 . . . . . . . 102 V HN . 52694 1 463 . 1 . 1 102 102 VAL C C 13 177.475 0.009 . . . . . . . 102 V CO . 52694 1 464 . 1 . 1 102 102 VAL CA C 13 62.615 0.010 . . . . . . . 102 V CA . 52694 1 465 . 1 . 1 102 102 VAL CB C 13 32.805 0.159 . . . . . . . 102 V CB . 52694 1 466 . 1 . 1 102 102 VAL N N 15 121.228 0.049 . . . . . . . 102 V N . 52694 1 467 . 1 . 1 103 103 VAL H H 1 8.187 0.025 . . . . . . . 103 V HN . 52694 1 468 . 1 . 1 103 103 VAL C C 13 177.225 0.010 . . . . . . . 103 V CO . 52694 1 469 . 1 . 1 103 103 VAL CA C 13 62.067 0.010 . . . . . . . 103 V CA . 52694 1 470 . 1 . 1 103 103 VAL CB C 13 33.070 0.066 . . . . . . . 103 V CB . 52694 1 471 . 1 . 1 103 103 VAL N N 15 125.227 0.060 . . . . . . . 103 V N . 52694 1 472 . 1 . 1 104 104 SER H H 1 8.322 0.024 . . . . . . . 104 S HN . 52694 1 473 . 1 . 1 104 104 SER C C 13 176.137 0.023 . . . . . . . 104 S CO . 52694 1 474 . 1 . 1 104 104 SER CA C 13 58.520 0.011 . . . . . . . 104 S CA . 52694 1 475 . 1 . 1 104 104 SER CB C 13 63.876 0.007 . . . . . . . 104 S CB . 52694 1 476 . 1 . 1 104 104 SER N N 15 120.268 0.049 . . . . . . . 104 S N . 52694 1 477 . 1 . 1 105 105 GLY H H 1 8.335 0.025 . . . . . . . 105 G HN . 52694 1 478 . 1 . 1 105 105 GLY C C 13 174.959 0.002 . . . . . . . 105 G CO . 52694 1 479 . 1 . 1 105 105 GLY CA C 13 45.361 0.011 . . . . . . . 105 G CA . 52694 1 480 . 1 . 1 105 105 GLY N N 15 111.323 0.046 . . . . . . . 105 G N . 52694 1 481 . 1 . 1 106 106 ASP H H 1 8.094 0.024 . . . . . . . 106 D HN . 52694 1 482 . 1 . 1 106 106 ASP C C 13 177.844 0.008 . . . . . . . 106 D CO . 52694 1 483 . 1 . 1 106 106 ASP CA C 13 54.464 0.027 . . . . . . . 106 D CA . 52694 1 484 . 1 . 1 106 106 ASP CB C 13 41.203 0.015 . . . . . . . 106 D CB . 52694 1 485 . 1 . 1 106 106 ASP N N 15 120.395 0.039 . . . . . . . 106 D N . 52694 1 486 . 1 . 1 107 107 THR H H 1 8.036 0.024 . . . . . . . 107 T HN . 52694 1 487 . 1 . 1 107 107 THR C C 13 175.752 0.006 . . . . . . . 107 T CO . 52694 1 488 . 1 . 1 107 107 THR CA C 13 61.680 0.007 . . . . . . . 107 T CA . 52694 1 489 . 1 . 1 107 107 THR CB C 13 69.620 0.039 . . . . . . . 107 T CB . 52694 1 490 . 1 . 1 107 107 THR N N 15 114.291 0.051 . . . . . . . 107 T N . 52694 1 491 . 1 . 1 108 108 SER H H 1 8.186 0.023 . . . . . . . 108 S HN . 52694 1 492 . 1 . 1 108 108 SER C C 13 173.877 0.044 . . . . . . . 108 S CO . 52694 1 493 . 1 . 1 108 108 SER CA C 13 56.776 0.290 . . . . . . . 108 S CA . 52694 1 494 . 1 . 1 108 108 SER CB C 13 63.096 0.000 . . . . . . . 108 S CB . 52694 1 495 . 1 . 1 108 108 SER N N 15 119.927 0.042 . . . . . . . 108 S N . 52694 1 496 . 1 . 1 109 109 PRO C C 13 178.270 0.000 . . . . . . . 109 P CO . 52694 1 497 . 1 . 1 109 109 PRO CA C 13 63.284 0.265 . . . . . . . 109 P CA . 52694 1 498 . 1 . 1 109 109 PRO CB C 13 32.115 0.000 . . . . . . . 109 P CB . 52694 1 499 . 1 . 1 109 109 PRO N N 15 137.835 0.000 . . . . . . . 109 P N . 52694 1 500 . 1 . 1 110 110 ARG H H 1 8.252 0.023 . . . . . . . 110 R HN . 52694 1 501 . 1 . 1 110 110 ARG C C 13 177.459 0.014 . . . . . . . 110 R CO . 52694 1 502 . 1 . 1 110 110 ARG CA C 13 56.415 0.007 . . . . . . . 110 R CA . 52694 1 503 . 1 . 1 110 110 ARG CB C 13 30.774 0.008 . . . . . . . 110 R CB . 52694 1 504 . 1 . 1 110 110 ARG N N 15 121.098 0.043 . . . . . . . 110 R N . 52694 1 505 . 1 . 1 111 111 HIS H H 1 8.123 0.023 . . . . . . . 111 H HN . 52694 1 506 . 1 . 1 111 111 HIS C C 13 176.459 0.014 . . . . . . . 111 H CO . 52694 1 507 . 1 . 1 111 111 HIS CA C 13 56.357 0.031 . . . . . . . 111 H CA . 52694 1 508 . 1 . 1 111 111 HIS CB C 13 30.588 0.025 . . . . . . . 111 H CB . 52694 1 509 . 1 . 1 111 111 HIS N N 15 119.981 0.014 . . . . . . . 111 H N . 52694 1 510 . 1 . 1 112 112 LEU H H 1 7.999 0.026 . . . . . . . 112 L HN . 52694 1 511 . 1 . 1 112 112 LEU C C 13 178.420 0.002 . . . . . . . 112 L CO . 52694 1 512 . 1 . 1 112 112 LEU CA C 13 55.179 0.011 . . . . . . . 112 L CA . 52694 1 513 . 1 . 1 112 112 LEU CB C 13 42.313 0.020 . . . . . . . 112 L CB . 52694 1 514 . 1 . 1 112 112 LEU N N 15 123.384 0.045 . . . . . . . 112 L N . 52694 1 515 . 1 . 1 113 113 SER H H 1 8.137 0.024 . . . . . . . 113 S HN . 52694 1 516 . 1 . 1 113 113 SER C C 13 175.408 0.002 . . . . . . . 113 S CO . 52694 1 517 . 1 . 1 113 113 SER CA C 13 58.520 0.004 . . . . . . . 113 S CA . 52694 1 518 . 1 . 1 113 113 SER CB C 13 63.860 0.031 . . . . . . . 113 S CB . 52694 1 519 . 1 . 1 113 113 SER N N 15 116.091 0.045 . . . . . . . 113 S N . 52694 1 520 . 1 . 1 114 114 ASN H H 1 8.311 0.024 . . . . . . . 114 N HN . 52694 1 521 . 1 . 1 114 114 ASN C C 13 176.315 0.017 . . . . . . . 114 N CO . 52694 1 522 . 1 . 1 114 114 ASN CA C 13 53.379 0.024 . . . . . . . 114 N CA . 52694 1 523 . 1 . 1 114 114 ASN CB C 13 38.864 0.000 . . . . . . . 114 N CB . 52694 1 524 . 1 . 1 114 114 ASN N N 15 120.752 0.032 . . . . . . . 114 N N . 52694 1 525 . 1 . 1 115 115 VAL H H 1 7.893 0.023 . . . . . . . 115 V HN . 52694 1 526 . 1 . 1 115 115 VAL C C 13 177.416 0.010 . . . . . . . 115 V CO . 52694 1 527 . 1 . 1 115 115 VAL CA C 13 62.451 0.004 . . . . . . . 115 V CA . 52694 1 528 . 1 . 1 115 115 VAL CB C 13 32.785 0.047 . . . . . . . 115 V CB . 52694 1 529 . 1 . 1 115 115 VAL N N 15 119.807 0.046 . . . . . . . 115 V N . 52694 1 530 . 1 . 1 116 116 SER H H 1 8.288 0.024 . . . . . . . 116 S HN . 52694 1 531 . 1 . 1 116 116 SER C C 13 176.010 0.013 . . . . . . . 116 S CO . 52694 1 532 . 1 . 1 116 116 SER CA C 13 58.383 0.011 . . . . . . . 116 S CA . 52694 1 533 . 1 . 1 116 116 SER CB C 13 63.926 0.043 . . . . . . . 116 S CB . 52694 1 534 . 1 . 1 116 116 SER N N 15 119.481 0.049 . . . . . . . 116 S N . 52694 1 535 . 1 . 1 117 117 SER H H 1 8.358 0.023 . . . . . . . 117 S HN . 52694 1 536 . 1 . 1 117 117 SER C C 13 176.159 0.021 . . . . . . . 117 S CO . 52694 1 537 . 1 . 1 117 117 SER CA C 13 58.709 0.014 . . . . . . . 117 S CA . 52694 1 538 . 1 . 1 117 117 SER CB C 13 63.721 0.005 . . . . . . . 117 S CB . 52694 1 539 . 1 . 1 117 117 SER N N 15 118.348 0.033 . . . . . . . 117 S N . 52694 1 540 . 1 . 1 118 118 THR H H 1 8.061 0.022 . . . . . . . 118 T HN . 52694 1 541 . 1 . 1 118 118 THR C C 13 176.379 0.015 . . . . . . . 118 T CO . 52694 1 542 . 1 . 1 118 118 THR CA C 13 62.201 0.006 . . . . . . . 118 T CA . 52694 1 543 . 1 . 1 118 118 THR CB C 13 69.728 0.055 . . . . . . . 118 T CB . 52694 1 544 . 1 . 1 118 118 THR N N 15 114.961 0.036 . . . . . . . 118 T N . 52694 1 545 . 1 . 1 119 119 GLY H H 1 8.183 0.024 . . . . . . . 119 G HN . 52694 1 546 . 1 . 1 119 119 GLY C C 13 175.156 0.000 . . . . . . . 119 G CO . 52694 1 547 . 1 . 1 119 119 GLY CA C 13 45.347 0.011 . . . . . . . 119 G CA . 52694 1 548 . 1 . 1 119 119 GLY N N 15 111.099 0.041 . . . . . . . 119 G N . 52694 1 549 . 1 . 1 120 120 SER H H 1 8.015 0.024 . . . . . . . 120 S HN . 52694 1 550 . 1 . 1 120 120 SER C C 13 175.832 0.004 . . . . . . . 120 S CO . 52694 1 551 . 1 . 1 120 120 SER CA C 13 58.288 0.010 . . . . . . . 120 S CA . 52694 1 552 . 1 . 1 120 120 SER CB C 13 63.899 0.031 . . . . . . . 120 S CB . 52694 1 553 . 1 . 1 120 120 SER N N 15 115.657 0.037 . . . . . . . 120 S N . 52694 1 554 . 1 . 1 121 121 ILE H H 1 8.079 0.024 . . . . . . . 121 I HN . 52694 1 555 . 1 . 1 121 121 ILE C C 13 176.986 0.006 . . . . . . . 121 I CO . 52694 1 556 . 1 . 1 121 121 ILE CA C 13 61.341 0.004 . . . . . . . 121 I CA . 52694 1 557 . 1 . 1 121 121 ILE CB C 13 38.957 0.016 . . . . . . . 121 I CB . 52694 1 558 . 1 . 1 121 121 ILE N N 15 122.116 0.042 . . . . . . . 121 I N . 52694 1 559 . 1 . 1 122 122 ASP H H 1 8.186 0.023 . . . . . . . 122 D HN . 52694 1 560 . 1 . 1 122 122 ASP C C 13 177.121 0.004 . . . . . . . 122 D CO . 52694 1 561 . 1 . 1 122 122 ASP CA C 13 54.536 0.024 . . . . . . . 122 D CA . 52694 1 562 . 1 . 1 122 122 ASP CB C 13 41.203 0.007 . . . . . . . 122 D CB . 52694 1 563 . 1 . 1 122 122 ASP N N 15 123.776 0.048 . . . . . . . 122 D N . 52694 1 564 . 1 . 1 123 123 MET H H 1 8.099 0.023 . . . . . . . 123 M HN . 52694 1 565 . 1 . 1 123 123 MET C C 13 177.349 0.006 . . . . . . . 123 M CO . 52694 1 566 . 1 . 1 123 123 MET CA C 13 55.467 0.010 . . . . . . . 123 M CA . 52694 1 567 . 1 . 1 123 123 MET CB C 13 32.781 0.058 . . . . . . . 123 M CB . 52694 1 568 . 1 . 1 123 123 MET N N 15 120.976 0.033 . . . . . . . 123 M N . 52694 1 569 . 1 . 1 124 124 VAL H H 1 7.976 0.023 . . . . . . . 124 V HN . 52694 1 570 . 1 . 1 124 124 VAL C C 13 176.980 0.000 . . . . . . . 124 V CO . 52694 1 571 . 1 . 1 124 124 VAL CA C 13 62.570 0.007 . . . . . . . 124 V CA . 52694 1 572 . 1 . 1 124 124 VAL CB C 13 32.824 0.031 . . . . . . . 124 V CB . 52694 1 573 . 1 . 1 124 124 VAL N N 15 121.391 0.051 . . . . . . . 124 V N . 52694 1 574 . 1 . 1 125 125 ASP H H 1 8.250 0.023 . . . . . . . 125 D HN . 52694 1 575 . 1 . 1 125 125 ASP C C 13 176.945 0.000 . . . . . . . 125 D CO . 52694 1 576 . 1 . 1 125 125 ASP CA C 13 54.382 0.007 . . . . . . . 125 D CA . 52694 1 577 . 1 . 1 125 125 ASP CB C 13 41.245 0.012 . . . . . . . 125 D CB . 52694 1 578 . 1 . 1 125 125 ASP N N 15 123.648 0.050 . . . . . . . 125 D N . 52694 1 579 . 1 . 1 126 126 SER H H 1 8.011 0.024 . . . . . . . 126 S HN . 52694 1 580 . 1 . 1 126 126 SER C C 13 173.860 0.051 . . . . . . . 126 S CO . 52694 1 581 . 1 . 1 126 126 SER CA C 13 56.689 0.149 . . . . . . . 126 S CA . 52694 1 582 . 1 . 1 126 126 SER CB C 13 63.408 0.000 . . . . . . . 126 S CB . 52694 1 583 . 1 . 1 126 126 SER N N 15 116.960 0.045 . . . . . . . 126 S N . 52694 1 584 . 1 . 1 127 127 PRO C C 13 178.145 0.000 . . . . . . . 127 P CO . 52694 1 585 . 1 . 1 127 127 PRO CA C 13 63.394 0.142 . . . . . . . 127 P CA . 52694 1 586 . 1 . 1 127 127 PRO CB C 13 32.161 0.000 . . . . . . . 127 P CB . 52694 1 587 . 1 . 1 127 127 PRO N N 15 137.811 0.000 . . . . . . . 127 P N . 52694 1 588 . 1 . 1 128 128 GLN H H 1 8.327 0.023 . . . . . . . 128 Q HN . 52694 1 589 . 1 . 1 128 128 GLN C C 13 177.266 0.007 . . . . . . . 128 Q CO . 52694 1 590 . 1 . 1 128 128 GLN CA C 13 55.922 0.014 . . . . . . . 128 Q CA . 52694 1 591 . 1 . 1 128 128 GLN CB C 13 29.297 0.027 . . . . . . . 128 Q CB . 52694 1 592 . 1 . 1 128 128 GLN N N 15 120.417 0.043 . . . . . . . 128 Q N . 52694 1 593 . 1 . 1 129 129 LEU H H 1 8.080 0.023 . . . . . . . 129 L HN . 52694 1 594 . 1 . 1 129 129 LEU C C 13 178.455 0.002 . . . . . . . 129 L CO . 52694 1 595 . 1 . 1 129 129 LEU CA C 13 55.289 0.010 . . . . . . . 129 L CA . 52694 1 596 . 1 . 1 129 129 LEU CB C 13 42.422 0.035 . . . . . . . 129 L CB . 52694 1 597 . 1 . 1 129 129 LEU N N 15 123.734 0.033 . . . . . . . 129 L N . 52694 1 598 . 1 . 1 130 130 ALA H H 1 8.156 0.023 . . . . . . . 130 A HN . 52694 1 599 . 1 . 1 130 130 ALA C C 13 179.087 0.019 . . . . . . . 130 A CO . 52694 1 600 . 1 . 1 130 130 ALA CA C 13 52.811 0.003 . . . . . . . 130 A CA . 52694 1 601 . 1 . 1 130 130 ALA CB C 13 19.352 0.004 . . . . . . . 130 A CB . 52694 1 602 . 1 . 1 130 130 ALA N N 15 124.807 0.045 . . . . . . . 130 A N . 52694 1 603 . 1 . 1 131 131 THR H H 1 7.962 0.024 . . . . . . . 131 T HN . 52694 1 604 . 1 . 1 131 131 THR C C 13 175.888 0.013 . . . . . . . 131 T CO . 52694 1 605 . 1 . 1 131 131 THR CA C 13 61.998 0.011 . . . . . . . 131 T CA . 52694 1 606 . 1 . 1 131 131 THR CB C 13 70.017 0.016 . . . . . . . 131 T CB . 52694 1 607 . 1 . 1 131 131 THR N N 15 113.578 0.053 . . . . . . . 131 T N . 52694 1 608 . 1 . 1 132 132 LEU H H 1 8.103 0.024 . . . . . . . 132 L HN . 52694 1 609 . 1 . 1 132 132 LEU C C 13 178.541 0.002 . . . . . . . 132 L CO . 52694 1 610 . 1 . 1 132 132 LEU CA C 13 55.542 0.011 . . . . . . . 132 L CA . 52694 1 611 . 1 . 1 132 132 LEU CB C 13 42.263 0.031 . . . . . . . 132 L CB . 52694 1 612 . 1 . 1 132 132 LEU N N 15 124.596 0.042 . . . . . . . 132 L N . 52694 1 613 . 1 . 1 133 133 ALA H H 1 8.108 0.022 . . . . . . . 133 A HN . 52694 1 614 . 1 . 1 133 133 ALA C C 13 179.142 0.018 . . . . . . . 133 A CO . 52694 1 615 . 1 . 1 133 133 ALA CA C 13 53.085 0.003 . . . . . . . 133 A CA . 52694 1 616 . 1 . 1 133 133 ALA CB C 13 19.099 0.008 . . . . . . . 133 A CB . 52694 1 617 . 1 . 1 133 133 ALA N N 15 124.227 0.033 . . . . . . . 133 A N . 52694 1 618 . 1 . 1 134 134 ASP H H 1 8.052 0.022 . . . . . . . 134 D HN . 52694 1 619 . 1 . 1 134 134 ASP C C 13 177.899 0.019 . . . . . . . 134 D CO . 52694 1 620 . 1 . 1 134 134 ASP CA C 13 54.950 0.007 . . . . . . . 134 D CA . 52694 1 621 . 1 . 1 134 134 ASP CB C 13 40.988 0.004 . . . . . . . 134 D CB . 52694 1 622 . 1 . 1 134 134 ASP N N 15 119.283 0.043 . . . . . . . 134 D N . 52694 1 623 . 1 . 1 135 135 GLU H H 1 8.136 0.023 . . . . . . . 135 E HN . 52694 1 624 . 1 . 1 135 135 GLU C C 13 178.600 0.002 . . . . . . . 135 E CO . 52694 1 625 . 1 . 1 135 135 GLU CA C 13 57.473 0.003 . . . . . . . 135 E CA . 52694 1 626 . 1 . 1 135 135 GLU CB C 13 30.131 0.004 . . . . . . . 135 E CB . 52694 1 627 . 1 . 1 135 135 GLU N N 15 121.134 0.033 . . . . . . . 135 E N . 52694 1 628 . 1 . 1 136 136 VAL H H 1 8.010 0.024 . . . . . . . 136 V HN . 52694 1 629 . 1 . 1 136 136 VAL C C 13 178.430 0.007 . . . . . . . 136 V CO . 52694 1 630 . 1 . 1 136 136 VAL CA C 13 63.741 0.007 . . . . . . . 136 V CA . 52694 1 631 . 1 . 1 136 136 VAL CB C 13 32.349 0.007 . . . . . . . 136 V CB . 52694 1 632 . 1 . 1 136 136 VAL N N 15 121.359 0.051 . . . . . . . 136 V N . 52694 1 633 . 1 . 1 137 137 SER H H 1 8.179 0.023 . . . . . . . 137 S HN . 52694 1 634 . 1 . 1 137 137 SER C C 13 176.627 0.006 . . . . . . . 137 S CO . 52694 1 635 . 1 . 1 137 137 SER CA C 13 59.534 0.010 . . . . . . . 137 S CA . 52694 1 636 . 1 . 1 137 137 SER CB C 13 63.347 0.041 . . . . . . . 137 S CB . 52694 1 637 . 1 . 1 137 137 SER N N 15 118.405 0.033 . . . . . . . 137 S N . 52694 1 638 . 1 . 1 138 138 ALA H H 1 8.163 0.023 . . . . . . . 138 A HN . 52694 1 639 . 1 . 1 138 138 ALA C C 13 179.815 0.002 . . . . . . . 138 A CO . 52694 1 640 . 1 . 1 138 138 ALA CA C 13 53.608 0.007 . . . . . . . 138 A CA . 52694 1 641 . 1 . 1 138 138 ALA CB C 13 18.837 0.020 . . . . . . . 138 A CB . 52694 1 642 . 1 . 1 138 138 ALA N N 15 125.714 0.035 . . . . . . . 138 A N . 52694 1 643 . 1 . 1 139 139 SER H H 1 7.953 0.022 . . . . . . . 139 S HN . 52694 1 644 . 1 . 1 139 139 SER C C 13 176.588 0.010 . . . . . . . 139 S CO . 52694 1 645 . 1 . 1 139 139 SER CA C 13 59.421 0.007 . . . . . . . 139 S CA . 52694 1 646 . 1 . 1 139 139 SER CB C 13 63.498 0.036 . . . . . . . 139 S CB . 52694 1 647 . 1 . 1 139 139 SER N N 15 114.273 0.043 . . . . . . . 139 S N . 52694 1 648 . 1 . 1 140 140 LEU H H 1 7.874 0.022 . . . . . . . 140 L HN . 52694 1 649 . 1 . 1 140 140 LEU C C 13 179.034 0.009 . . . . . . . 140 L CO . 52694 1 650 . 1 . 1 140 140 LEU CA C 13 55.939 0.024 . . . . . . . 140 L CA . 52694 1 651 . 1 . 1 140 140 LEU CB C 13 42.100 0.030 . . . . . . . 140 L CB . 52694 1 652 . 1 . 1 140 140 LEU N N 15 123.536 0.037 . . . . . . . 140 L N . 52694 1 653 . 1 . 1 141 141 ALA H H 1 7.868 0.022 . . . . . . . 141 A HN . 52694 1 654 . 1 . 1 141 141 ALA C C 13 179.478 0.009 . . . . . . . 141 A CO . 52694 1 655 . 1 . 1 141 141 ALA CA C 13 53.142 0.020 . . . . . . . 141 A CA . 52694 1 656 . 1 . 1 141 141 ALA CB C 13 18.799 0.003 . . . . . . . 141 A CB . 52694 1 657 . 1 . 1 141 141 ALA N N 15 123.365 0.033 . . . . . . . 141 A N . 52694 1 658 . 1 . 1 142 142 LYS H H 1 7.899 0.022 . . . . . . . 142 K HN . 52694 1 659 . 1 . 1 142 142 LYS C C 13 177.941 0.003 . . . . . . . 142 K CO . 52694 1 660 . 1 . 1 142 142 LYS CA C 13 56.693 0.011 . . . . . . . 142 K CA . 52694 1 661 . 1 . 1 142 142 LYS CB C 13 32.863 0.039 . . . . . . . 142 K CB . 52694 1 662 . 1 . 1 142 142 LYS N N 15 119.666 0.042 . . . . . . . 142 K N . 52694 1 663 . 1 . 1 143 143 GLN H H 1 8.056 0.023 . . . . . . . 143 Q HN . 52694 1 664 . 1 . 1 143 143 GLN C C 13 177.475 0.014 . . . . . . . 143 Q CO . 52694 1 665 . 1 . 1 143 143 GLN CA C 13 56.151 0.004 . . . . . . . 143 Q CA . 52694 1 666 . 1 . 1 143 143 GLN CB C 13 29.636 0.008 . . . . . . . 143 Q CB . 52694 1 667 . 1 . 1 143 143 GLN N N 15 120.646 0.033 . . . . . . . 143 Q N . 52694 1 668 . 1 . 1 144 144 GLY H H 1 8.196 0.024 . . . . . . . 144 G HN . 52694 1 669 . 1 . 1 144 144 GLY C C 13 174.350 0.010 . . . . . . . 144 G CO . 52694 1 670 . 1 . 1 144 144 GLY CA C 13 45.416 0.004 . . . . . . . 144 G CA . 52694 1 671 . 1 . 1 144 144 GLY N N 15 110.268 0.040 . . . . . . . 144 G N . 52694 1 672 . 1 . 1 145 145 LEU H H 1 7.614 0.026 . . . . . . . 145 L HN . 52694 1 673 . 1 . 1 145 145 LEU C C 13 173.847 0.000 . . . . . . . 145 L CO . 52694 1 674 . 1 . 1 145 145 LEU CA C 13 56.539 0.000 . . . . . . . 145 L CA . 52694 1 675 . 1 . 1 145 145 LEU N N 15 126.886 0.042 . . . . . . . 145 L N . 52694 1 stop_ save_