data_53230 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53230 _Entry.Title ; Tau297-441 delta ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-06-17 _Entry.Accession_date 2025-06-17 _Entry.Last_release_date 2025-06-17 _Entry.Original_release_date 2025-06-17 _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 . . . . 53230 2 Jane Wagstaff . . . . 53230 3 Stefan Freund . . . . 53230 4 Sjors Scheres . . . . 53230 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53230 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 389 53230 '15N chemical shifts' 131 53230 '1H chemical shifts' 124 53230 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 . 53230 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52694 'Tau 297-441 wt' 53230 BMRB 52695 'Tau 297-441 PAD12' 53230 BMRB 52696 'Tau 151-391 WT' 53230 BMRB 52697 'Tau 151-391 PAD12' 53230 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53230 _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 . . . . 53230 1 2 Jane Wagstaff . L. . . 53230 1 3 Taxiarchis Katinelos . . . . 53230 1 4 Stefan Freund . M.V. . . 53230 1 5 Michel Goedert . . . . 53230 1 6 Sjors Scheres . H.W. . . 53230 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53230 _Assembly.ID 1 _Assembly.Name 'Tau 297-441 delta' _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 delta' 1 $entity_1 . . yes native no no . . . 53230 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53230 _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 TFRENAKAKTDHGAESPVVS GDTSPRHLSNVSSTGSIDMV DSPQLATLADEVSASLAKQG L ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Residue 1 of construct is residue 297 of full length tau. Residues 392-395 of WT sequence removed in this construct. ; _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 141 _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 . 53230 1 2 . LYS . 53230 1 3 . HIS . 53230 1 4 . VAL . 53230 1 5 . PRO . 53230 1 6 . GLY . 53230 1 7 . GLY . 53230 1 8 . GLY . 53230 1 9 . SER . 53230 1 10 . VAL . 53230 1 11 . GLN . 53230 1 12 . ILE . 53230 1 13 . VAL . 53230 1 14 . TYR . 53230 1 15 . LYS . 53230 1 16 . PRO . 53230 1 17 . VAL . 53230 1 18 . ASP . 53230 1 19 . LEU . 53230 1 20 . SER . 53230 1 21 . LYS . 53230 1 22 . VAL . 53230 1 23 . THR . 53230 1 24 . SER . 53230 1 25 . LYS . 53230 1 26 . CYS . 53230 1 27 . GLY . 53230 1 28 . SER . 53230 1 29 . LEU . 53230 1 30 . GLY . 53230 1 31 . ASN . 53230 1 32 . ILE . 53230 1 33 . HIS . 53230 1 34 . HIS . 53230 1 35 . LYS . 53230 1 36 . PRO . 53230 1 37 . GLY . 53230 1 38 . GLY . 53230 1 39 . GLY . 53230 1 40 . GLN . 53230 1 41 . VAL . 53230 1 42 . GLU . 53230 1 43 . VAL . 53230 1 44 . LYS . 53230 1 45 . SER . 53230 1 46 . GLU . 53230 1 47 . LYS . 53230 1 48 . LEU . 53230 1 49 . ASP . 53230 1 50 . PHE . 53230 1 51 . LYS . 53230 1 52 . ASP . 53230 1 53 . ARG . 53230 1 54 . VAL . 53230 1 55 . GLN . 53230 1 56 . SER . 53230 1 57 . LYS . 53230 1 58 . ILE . 53230 1 59 . GLY . 53230 1 60 . SER . 53230 1 61 . LEU . 53230 1 62 . ASP . 53230 1 63 . ASN . 53230 1 64 . ILE . 53230 1 65 . THR . 53230 1 66 . HIS . 53230 1 67 . VAL . 53230 1 68 . PRO . 53230 1 69 . GLY . 53230 1 70 . GLY . 53230 1 71 . GLY . 53230 1 72 . ASN . 53230 1 73 . LYS . 53230 1 74 . LYS . 53230 1 75 . ILE . 53230 1 76 . GLU . 53230 1 77 . THR . 53230 1 78 . HIS . 53230 1 79 . LYS . 53230 1 80 . LEU . 53230 1 81 . THR . 53230 1 82 . PHE . 53230 1 83 . ARG . 53230 1 84 . GLU . 53230 1 85 . ASN . 53230 1 86 . ALA . 53230 1 87 . LYS . 53230 1 88 . ALA . 53230 1 89 . LYS . 53230 1 90 . THR . 53230 1 91 . ASP . 53230 1 92 . HIS . 53230 1 93 . GLY . 53230 1 94 . ALA . 53230 1 95 . GLU . 53230 1 96 . SER . 53230 1 97 . PRO . 53230 1 98 . VAL . 53230 1 99 . VAL . 53230 1 100 . SER . 53230 1 101 . GLY . 53230 1 102 . ASP . 53230 1 103 . THR . 53230 1 104 . SER . 53230 1 105 . PRO . 53230 1 106 . ARG . 53230 1 107 . HIS . 53230 1 108 . LEU . 53230 1 109 . SER . 53230 1 110 . ASN . 53230 1 111 . VAL . 53230 1 112 . SER . 53230 1 113 . SER . 53230 1 114 . THR . 53230 1 115 . GLY . 53230 1 116 . SER . 53230 1 117 . ILE . 53230 1 118 . ASP . 53230 1 119 . MET . 53230 1 120 . VAL . 53230 1 121 . ASP . 53230 1 122 . SER . 53230 1 123 . PRO . 53230 1 124 . GLN . 53230 1 125 . LEU . 53230 1 126 . ALA . 53230 1 127 . THR . 53230 1 128 . LEU . 53230 1 129 . ALA . 53230 1 130 . ASP . 53230 1 131 . GLU . 53230 1 132 . VAL . 53230 1 133 . SER . 53230 1 134 . ALA . 53230 1 135 . SER . 53230 1 136 . LEU . 53230 1 137 . ALA . 53230 1 138 . LYS . 53230 1 139 . GLN . 53230 1 140 . GLY . 53230 1 141 . LEU . 53230 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 53230 1 . LYS 2 2 53230 1 . HIS 3 3 53230 1 . VAL 4 4 53230 1 . PRO 5 5 53230 1 . GLY 6 6 53230 1 . GLY 7 7 53230 1 . GLY 8 8 53230 1 . SER 9 9 53230 1 . VAL 10 10 53230 1 . GLN 11 11 53230 1 . ILE 12 12 53230 1 . VAL 13 13 53230 1 . TYR 14 14 53230 1 . LYS 15 15 53230 1 . PRO 16 16 53230 1 . VAL 17 17 53230 1 . ASP 18 18 53230 1 . LEU 19 19 53230 1 . SER 20 20 53230 1 . LYS 21 21 53230 1 . VAL 22 22 53230 1 . THR 23 23 53230 1 . SER 24 24 53230 1 . LYS 25 25 53230 1 . CYS 26 26 53230 1 . GLY 27 27 53230 1 . SER 28 28 53230 1 . LEU 29 29 53230 1 . GLY 30 30 53230 1 . ASN 31 31 53230 1 . ILE 32 32 53230 1 . HIS 33 33 53230 1 . HIS 34 34 53230 1 . LYS 35 35 53230 1 . PRO 36 36 53230 1 . GLY 37 37 53230 1 . GLY 38 38 53230 1 . GLY 39 39 53230 1 . GLN 40 40 53230 1 . VAL 41 41 53230 1 . GLU 42 42 53230 1 . VAL 43 43 53230 1 . LYS 44 44 53230 1 . SER 45 45 53230 1 . GLU 46 46 53230 1 . LYS 47 47 53230 1 . LEU 48 48 53230 1 . ASP 49 49 53230 1 . PHE 50 50 53230 1 . LYS 51 51 53230 1 . ASP 52 52 53230 1 . ARG 53 53 53230 1 . VAL 54 54 53230 1 . GLN 55 55 53230 1 . SER 56 56 53230 1 . LYS 57 57 53230 1 . ILE 58 58 53230 1 . GLY 59 59 53230 1 . SER 60 60 53230 1 . LEU 61 61 53230 1 . ASP 62 62 53230 1 . ASN 63 63 53230 1 . ILE 64 64 53230 1 . THR 65 65 53230 1 . HIS 66 66 53230 1 . VAL 67 67 53230 1 . PRO 68 68 53230 1 . GLY 69 69 53230 1 . GLY 70 70 53230 1 . GLY 71 71 53230 1 . ASN 72 72 53230 1 . LYS 73 73 53230 1 . LYS 74 74 53230 1 . ILE 75 75 53230 1 . GLU 76 76 53230 1 . THR 77 77 53230 1 . HIS 78 78 53230 1 . LYS 79 79 53230 1 . LEU 80 80 53230 1 . THR 81 81 53230 1 . PHE 82 82 53230 1 . ARG 83 83 53230 1 . GLU 84 84 53230 1 . ASN 85 85 53230 1 . ALA 86 86 53230 1 . LYS 87 87 53230 1 . ALA 88 88 53230 1 . LYS 89 89 53230 1 . THR 90 90 53230 1 . ASP 91 91 53230 1 . HIS 92 92 53230 1 . GLY 93 93 53230 1 . ALA 94 94 53230 1 . GLU 95 95 53230 1 . SER 96 96 53230 1 . PRO 97 97 53230 1 . VAL 98 98 53230 1 . VAL 99 99 53230 1 . SER 100 100 53230 1 . GLY 101 101 53230 1 . ASP 102 102 53230 1 . THR 103 103 53230 1 . SER 104 104 53230 1 . PRO 105 105 53230 1 . ARG 106 106 53230 1 . HIS 107 107 53230 1 . LEU 108 108 53230 1 . SER 109 109 53230 1 . ASN 110 110 53230 1 . VAL 111 111 53230 1 . SER 112 112 53230 1 . SER 113 113 53230 1 . THR 114 114 53230 1 . GLY 115 115 53230 1 . SER 116 116 53230 1 . ILE 117 117 53230 1 . ASP 118 118 53230 1 . MET 119 119 53230 1 . VAL 120 120 53230 1 . ASP 121 121 53230 1 . SER 122 122 53230 1 . PRO 123 123 53230 1 . GLN 124 124 53230 1 . LEU 125 125 53230 1 . ALA 126 126 53230 1 . THR 127 127 53230 1 . LEU 128 128 53230 1 . ALA 129 129 53230 1 . ASP 130 130 53230 1 . GLU 131 131 53230 1 . VAL 132 132 53230 1 . SER 133 133 53230 1 . ALA 134 134 53230 1 . SER 135 135 53230 1 . LEU 136 136 53230 1 . ALA 137 137 53230 1 . LYS 138 138 53230 1 . GLN 139 139 53230 1 . GLY 140 140 53230 1 . LEU 141 141 53230 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 53230 _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 . . . . . . . . . . . . . 53230 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 53230 _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 . . . 53230 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53230 _Sample.ID 1 _Sample.Name '15N-13C Tau297-441 delta' _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 delta' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 53230 1 2 D2O '[U-100% 15N]' . . . . . . 5 . . % . . . . 53230 1 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 53230 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 53230 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 53230 _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 53230 1 pressure 1 . atm 53230 1 temperature 278 . K 53230 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53230 _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 . 53230 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53230 _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' . 53230 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53230 _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 . 53230 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 53230 _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' . 53230 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 53230 _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 53230 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53230 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53230 1 3 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53230 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53230 1 5 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53230 1 6 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53230 1 7 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53230 1 8 '3D HNCOCANNH' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53230 1 9 '3D C_HCACON' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53230 1 10 '3D C_HCANCO' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53230 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_delta_HSQC.zip . 'Time-domain (raw spectral data)' . . 53230 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 53230 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shift 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 . . . . . 53230 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 53230 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329188 . . . . . 53230 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 53230 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name tau-297-441_delta_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' . . . 53230 1 2 '3D HNCO' . . . 53230 1 3 '3D CBCA(CO)NH' . . . 53230 1 4 '3D HNCACB' . . . 53230 1 5 '3D HNCA' . . . 53230 1 6 '3D HN(CO)CA' . . . 53230 1 7 '3D HN(CA)CO' . . . 53230 1 8 '3D HNCOCANNH' . . . 53230 1 9 '3D C_HCACON' . . . 53230 1 10 '3D C_HCANCO' . . . 53230 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 . . 53230 1 4 $software_4 . . 53230 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 13 175.728 0.000 . . . . . . . 1 I CO . 53230 1 2 . 1 . 1 1 1 ILE CA C 13 61.106 0.000 . . . . . . . 1 I CA . 53230 1 3 . 1 . 1 1 1 ILE CB C 13 38.789 0.000 . . . . . . . 1 I CB . 53230 1 4 . 1 . 1 2 2 LYS H H 1 8.257 0.000 . . . . . . . 2 K HN . 53230 1 5 . 1 . 1 2 2 LYS C C 13 175.912 0.004 . . . . . . . 2 K CO . 53230 1 6 . 1 . 1 2 2 LYS CA C 13 56.054 0.003 . . . . . . . 2 K CA . 53230 1 7 . 1 . 1 2 2 LYS CB C 13 33.344 0.027 . . . . . . . 2 K CB . 53230 1 8 . 1 . 1 2 2 LYS N N 15 126.510 0.000 . . . . . . . 2 K N . 53230 1 9 . 1 . 1 3 3 HIS H H 1 8.244 0.000 . . . . . . . 3 H HN . 53230 1 10 . 1 . 1 3 3 HIS C C 13 175.069 0.005 . . . . . . . 3 H CO . 53230 1 11 . 1 . 1 3 3 HIS CA C 13 56.395 0.010 . . . . . . . 3 H CA . 53230 1 12 . 1 . 1 3 3 HIS CB C 13 31.202 0.013 . . . . . . . 3 H CB . 53230 1 13 . 1 . 1 3 3 HIS N N 15 122.979 0.000 . . . . . . . 3 H N . 53230 1 14 . 1 . 1 4 4 VAL H H 1 7.988 0.000 . . . . . . . 4 V HN . 53230 1 15 . 1 . 1 4 4 VAL C C 13 174.239 0.103 . . . . . . . 4 V CO . 53230 1 16 . 1 . 1 4 4 VAL CA C 13 59.606 0.008 . . . . . . . 4 V CA . 53230 1 17 . 1 . 1 4 4 VAL CB C 13 32.720 0.106 . . . . . . . 4 V CB . 53230 1 18 . 1 . 1 4 4 VAL N N 15 125.019 0.000 . . . . . . . 4 V N . 53230 1 19 . 1 . 1 5 5 PRO CA C 13 63.496 0.000 . . . . . . . 5 P CA . 53230 1 20 . 1 . 1 5 5 PRO N N 15 139.797 0.000 . . . . . . . 5 P N . 53230 1 21 . 1 . 1 8 8 GLY C C 13 174.194 0.000 . . . . . . . 8 G CO . 53230 1 22 . 1 . 1 8 8 GLY CA C 13 45.066 0.000 . . . . . . . 8 G CA . 53230 1 23 . 1 . 1 9 9 SER H H 1 8.047 0.000 . . . . . . . 9 S HN . 53230 1 24 . 1 . 1 9 9 SER C C 13 174.600 0.000 . . . . . . . 9 S CO . 53230 1 25 . 1 . 1 9 9 SER CA C 13 58.302 0.027 . . . . . . . 9 S CA . 53230 1 26 . 1 . 1 9 9 SER CB C 13 63.890 0.048 . . . . . . . 9 S CB . 53230 1 27 . 1 . 1 9 9 SER N N 15 115.482 0.000 . . . . . . . 9 S N . 53230 1 28 . 1 . 1 10 10 VAL H H 1 8.005 0.000 . . . . . . . 10 V HN . 53230 1 29 . 1 . 1 10 10 VAL C C 13 176.033 0.008 . . . . . . . 10 V CO . 53230 1 30 . 1 . 1 10 10 VAL CA C 13 62.263 0.004 . . . . . . . 10 V CA . 53230 1 31 . 1 . 1 10 10 VAL CB C 13 32.819 0.007 . . . . . . . 10 V CB . 53230 1 32 . 1 . 1 10 10 VAL N N 15 121.960 0.000 . . . . . . . 10 V N . 53230 1 33 . 1 . 1 11 11 GLN H H 1 8.268 0.000 . . . . . . . 11 Q HN . 53230 1 34 . 1 . 1 11 11 GLN C C 13 175.647 0.005 . . . . . . . 11 Q CO . 53230 1 35 . 1 . 1 11 11 GLN CA C 13 55.518 0.006 . . . . . . . 11 Q CA . 53230 1 36 . 1 . 1 11 11 GLN CB C 13 29.544 0.021 . . . . . . . 11 Q CB . 53230 1 37 . 1 . 1 11 11 GLN N N 15 124.980 0.000 . . . . . . . 11 Q N . 53230 1 38 . 1 . 1 12 12 ILE H H 1 8.124 0.000 . . . . . . . 12 I HN . 53230 1 39 . 1 . 1 12 12 ILE C C 13 175.811 0.003 . . . . . . . 12 I CO . 53230 1 40 . 1 . 1 12 12 ILE CA C 13 61.017 0.007 . . . . . . . 12 I CA . 53230 1 41 . 1 . 1 12 12 ILE CB C 13 38.611 0.000 . . . . . . . 12 I CB . 53230 1 42 . 1 . 1 12 12 ILE N N 15 124.480 0.000 . . . . . . . 12 I N . 53230 1 43 . 1 . 1 13 13 VAL H H 1 8.036 0.000 . . . . . . . 13 V HN . 53230 1 44 . 1 . 1 13 13 VAL C C 13 175.549 0.003 . . . . . . . 13 V CO . 53230 1 45 . 1 . 1 13 13 VAL CA C 13 61.966 0.014 . . . . . . . 13 V CA . 53230 1 46 . 1 . 1 13 13 VAL CB C 13 32.969 0.021 . . . . . . . 13 V CB . 53230 1 47 . 1 . 1 13 13 VAL N N 15 126.062 0.000 . . . . . . . 13 V N . 53230 1 48 . 1 . 1 14 14 TYR H H 1 8.299 0.000 . . . . . . . 14 Y HN . 53230 1 49 . 1 . 1 14 14 TYR C C 13 175.117 0.008 . . . . . . . 14 Y CO . 53230 1 50 . 1 . 1 14 14 TYR CA C 13 57.947 0.007 . . . . . . . 14 Y CA . 53230 1 51 . 1 . 1 14 14 TYR CB C 13 38.993 0.014 . . . . . . . 14 Y CB . 53230 1 52 . 1 . 1 14 14 TYR N N 15 126.528 0.000 . . . . . . . 14 Y N . 53230 1 53 . 1 . 1 15 15 LYS H H 1 7.983 0.000 . . . . . . . 15 K HN . 53230 1 54 . 1 . 1 15 15 LYS C C 13 173.553 0.005 . . . . . . . 15 K CO . 53230 1 55 . 1 . 1 15 15 LYS CA C 13 53.649 0.034 . . . . . . . 15 K CA . 53230 1 56 . 1 . 1 15 15 LYS CB C 13 33.070 0.012 . . . . . . . 15 K CB . 53230 1 57 . 1 . 1 15 15 LYS N N 15 126.166 0.000 . . . . . . . 15 K N . 53230 1 58 . 1 . 1 16 16 PRO C C 13 176.881 0.000 . . . . . . . 16 P CO . 53230 1 59 . 1 . 1 16 16 PRO CA C 13 62.877 0.024 . . . . . . . 16 P CA . 53230 1 60 . 1 . 1 16 16 PRO CB C 13 32.184 0.000 . . . . . . . 16 P CB . 53230 1 61 . 1 . 1 16 16 PRO N N 15 136.511 0.000 . . . . . . . 16 P N . 53230 1 62 . 1 . 1 17 17 VAL H H 1 8.020 0.000 . . . . . . . 17 V HN . 53230 1 63 . 1 . 1 17 17 VAL C C 13 175.690 0.001 . . . . . . . 17 V CO . 53230 1 64 . 1 . 1 17 17 VAL CA C 13 62.423 0.007 . . . . . . . 17 V CA . 53230 1 65 . 1 . 1 17 17 VAL CB C 13 32.962 0.055 . . . . . . . 17 V CB . 53230 1 66 . 1 . 1 17 17 VAL N N 15 120.792 0.000 . . . . . . . 17 V N . 53230 1 67 . 1 . 1 18 18 ASP H H 1 8.220 0.000 . . . . . . . 18 D HN . 53230 1 68 . 1 . 1 18 18 ASP C C 13 176.750 0.001 . . . . . . . 18 D CO . 53230 1 69 . 1 . 1 18 18 ASP CA C 13 53.574 0.007 . . . . . . . 18 D CA . 53230 1 70 . 1 . 1 18 18 ASP CB C 13 40.938 0.048 . . . . . . . 18 D CB . 53230 1 71 . 1 . 1 18 18 ASP N N 15 124.511 0.000 . . . . . . . 18 D N . 53230 1 72 . 1 . 1 19 19 LEU H H 1 8.396 0.000 . . . . . . . 19 L HN . 53230 1 73 . 1 . 1 19 19 LEU C C 13 178.149 0.006 . . . . . . . 19 L CO . 53230 1 74 . 1 . 1 19 19 LEU CA C 13 55.555 0.003 . . . . . . . 19 L CA . 53230 1 75 . 1 . 1 19 19 LEU CB C 13 41.627 0.041 . . . . . . . 19 L CB . 53230 1 76 . 1 . 1 19 19 LEU N N 15 125.560 0.000 . . . . . . . 19 L N . 53230 1 77 . 1 . 1 20 20 SER H H 1 8.201 0.000 . . . . . . . 20 S HN . 53230 1 78 . 1 . 1 20 20 SER C C 13 175.030 0.012 . . . . . . . 20 S CO . 53230 1 79 . 1 . 1 20 20 SER CA C 13 59.858 0.006 . . . . . . . 20 S CA . 53230 1 80 . 1 . 1 20 20 SER CB C 13 63.549 0.034 . . . . . . . 20 S CB . 53230 1 81 . 1 . 1 20 20 SER N N 15 116.046 0.000 . . . . . . . 20 S N . 53230 1 82 . 1 . 1 21 21 LYS H H 1 7.733 0.000 . . . . . . . 21 K HN . 53230 1 83 . 1 . 1 21 21 LYS C C 13 176.697 0.012 . . . . . . . 21 K CO . 53230 1 84 . 1 . 1 21 21 LYS CA C 13 56.075 0.004 . . . . . . . 21 K CA . 53230 1 85 . 1 . 1 21 21 LYS CB C 13 32.873 0.006 . . . . . . . 21 K CB . 53230 1 86 . 1 . 1 21 21 LYS N N 15 121.900 0.000 . . . . . . . 21 K N . 53230 1 87 . 1 . 1 22 22 VAL H H 1 7.715 0.000 . . . . . . . 22 V HN . 53230 1 88 . 1 . 1 22 22 VAL C C 13 176.606 0.006 . . . . . . . 22 V CO . 53230 1 89 . 1 . 1 22 22 VAL CA C 13 62.621 0.007 . . . . . . . 22 V CA . 53230 1 90 . 1 . 1 22 22 VAL CB C 13 32.546 0.007 . . . . . . . 22 V CB . 53230 1 91 . 1 . 1 22 22 VAL N N 15 121.092 0.000 . . . . . . . 22 V N . 53230 1 92 . 1 . 1 23 23 THR H H 1 8.077 0.000 . . . . . . . 23 T HN . 53230 1 93 . 1 . 1 23 23 THR C C 13 174.674 0.000 . . . . . . . 23 T CO . 53230 1 94 . 1 . 1 23 23 THR CA C 13 61.864 0.000 . . . . . . . 23 T CA . 53230 1 95 . 1 . 1 23 23 THR CB C 13 69.928 0.000 . . . . . . . 23 T CB . 53230 1 96 . 1 . 1 23 23 THR N N 15 118.261 0.000 . . . . . . . 23 T N . 53230 1 97 . 1 . 1 24 24 SER C C 13 174.749 0.000 . . . . . . . 24 S CO . 53230 1 98 . 1 . 1 24 24 SER CA C 13 58.329 0.000 . . . . . . . 24 S CA . 53230 1 99 . 1 . 1 24 24 SER CB C 13 63.801 0.000 . . . . . . . 24 S CB . 53230 1 100 . 1 . 1 25 25 LYS H H 1 8.279 0.000 . . . . . . . 25 K HN . 53230 1 101 . 1 . 1 25 25 LYS C C 13 176.723 0.002 . . . . . . . 25 K CO . 53230 1 102 . 1 . 1 25 25 LYS CA C 13 56.505 0.037 . . . . . . . 25 K CA . 53230 1 103 . 1 . 1 25 25 LYS CB C 13 32.893 0.014 . . . . . . . 25 K CB . 53230 1 104 . 1 . 1 25 25 LYS N N 15 123.439 0.000 . . . . . . . 25 K N . 53230 1 105 . 1 . 1 26 26 CYS H H 1 8.148 0.000 . . . . . . . 26 C HN . 53230 1 106 . 1 . 1 26 26 CYS C C 13 175.410 0.005 . . . . . . . 26 C CO . 53230 1 107 . 1 . 1 26 26 CYS CA C 13 59.035 0.004 . . . . . . . 26 C CA . 53230 1 108 . 1 . 1 26 26 CYS CB C 13 28.254 0.000 . . . . . . . 26 C CB . 53230 1 109 . 1 . 1 26 26 CYS N N 15 120.324 0.000 . . . . . . . 26 C N . 53230 1 110 . 1 . 1 27 27 GLY H H 1 8.285 0.000 . . . . . . . 27 G HN . 53230 1 111 . 1 . 1 27 27 GLY C C 13 174.310 0.013 . . . . . . . 27 G CO . 53230 1 112 . 1 . 1 27 27 GLY CA C 13 45.342 0.031 . . . . . . . 27 G CA . 53230 1 113 . 1 . 1 27 27 GLY N N 15 111.609 0.000 . . . . . . . 27 G N . 53230 1 114 . 1 . 1 28 28 SER H H 1 8.110 0.000 . . . . . . . 28 S HN . 53230 1 115 . 1 . 1 28 28 SER C C 13 174.981 0.009 . . . . . . . 28 S CO . 53230 1 116 . 1 . 1 28 28 SER CA C 13 58.572 0.030 . . . . . . . 28 S CA . 53230 1 117 . 1 . 1 28 28 SER CB C 13 63.801 0.000 . . . . . . . 28 S CB . 53230 1 118 . 1 . 1 28 28 SER N N 15 115.895 0.000 . . . . . . . 28 S N . 53230 1 119 . 1 . 1 29 29 LEU H H 1 8.167 0.000 . . . . . . . 29 L HN . 53230 1 120 . 1 . 1 29 29 LEU C C 13 177.284 0.786 . . . . . . . 29 L CO . 53230 1 121 . 1 . 1 29 29 LEU CA C 13 55.505 0.014 . . . . . . . 29 L CA . 53230 1 122 . 1 . 1 29 29 LEU CB C 13 42.091 0.000 . . . . . . . 29 L CB . 53230 1 123 . 1 . 1 29 29 LEU N N 15 123.698 0.000 . . . . . . . 29 L N . 53230 1 124 . 1 . 1 30 30 GLY H H 1 8.121 0.000 . . . . . . . 30 G HN . 53230 1 125 . 1 . 1 30 30 GLY C C 13 173.828 0.000 . . . . . . . 30 G CO . 53230 1 126 . 1 . 1 30 30 GLY CA C 13 45.308 0.017 . . . . . . . 30 G CA . 53230 1 127 . 1 . 1 30 30 GLY N N 15 108.713 0.000 . . . . . . . 30 G N . 53230 1 128 . 1 . 1 31 31 ASN H H 1 8.049 0.000 . . . . . . . 31 N HN . 53230 1 129 . 1 . 1 31 31 ASN C C 13 175.469 0.006 . . . . . . . 31 N CO . 53230 1 130 . 1 . 1 31 31 ASN CA C 13 53.113 0.024 . . . . . . . 31 N CA . 53230 1 131 . 1 . 1 31 31 ASN CB C 13 38.796 0.035 . . . . . . . 31 N CB . 53230 1 132 . 1 . 1 31 31 ASN N N 15 118.502 0.000 . . . . . . . 31 N N . 53230 1 133 . 1 . 1 32 32 ILE H H 1 7.811 0.000 . . . . . . . 32 I HN . 53230 1 134 . 1 . 1 32 32 ILE C C 13 175.987 0.004 . . . . . . . 32 I CO . 53230 1 135 . 1 . 1 32 32 ILE CA C 13 61.543 0.034 . . . . . . . 32 I CA . 53230 1 136 . 1 . 1 32 32 ILE CB C 13 38.482 0.034 . . . . . . . 32 I CB . 53230 1 137 . 1 . 1 32 32 ILE N N 15 120.499 0.000 . . . . . . . 32 I N . 53230 1 138 . 1 . 1 33 33 HIS H H 1 8.102 0.000 . . . . . . . 33 H HN . 53230 1 139 . 1 . 1 33 33 HIS C C 13 175.032 0.006 . . . . . . . 33 H CO . 53230 1 140 . 1 . 1 33 33 HIS CA C 13 55.685 0.263 . . . . . . . 33 H CA . 53230 1 141 . 1 . 1 33 33 HIS CB C 13 30.929 0.068 . . . . . . . 33 H CB . 53230 1 142 . 1 . 1 33 33 HIS N N 15 122.890 0.000 . . . . . . . 33 H N . 53230 1 143 . 1 . 1 34 34 HIS H H 1 7.940 0.000 . . . . . . . 34 H HN . 53230 1 144 . 1 . 1 34 34 HIS C C 13 174.892 0.001 . . . . . . . 34 H CO . 53230 1 145 . 1 . 1 34 34 HIS CA C 13 56.115 0.051 . . . . . . . 34 H CA . 53230 1 146 . 1 . 1 34 34 HIS CB C 13 31.011 0.027 . . . . . . . 34 H CB . 53230 1 147 . 1 . 1 34 34 HIS N N 15 121.396 0.000 . . . . . . . 34 H N . 53230 1 148 . 1 . 1 35 35 LYS H H 1 8.168 0.000 . . . . . . . 35 K HN . 53230 1 149 . 1 . 1 35 35 LYS C C 13 174.339 0.004 . . . . . . . 35 K CO . 53230 1 150 . 1 . 1 35 35 LYS CA C 13 54.043 0.049 . . . . . . . 35 K CA . 53230 1 151 . 1 . 1 35 35 LYS CB C 13 32.637 0.016 . . . . . . . 35 K CB . 53230 1 152 . 1 . 1 35 35 LYS N N 15 124.681 0.000 . . . . . . . 35 K N . 53230 1 153 . 1 . 1 36 36 PRO CA C 13 63.418 0.000 . . . . . . . 36 P CA . 53230 1 154 . 1 . 1 36 36 PRO N N 15 137.340 0.000 . . . . . . . 36 P N . 53230 1 155 . 1 . 1 38 38 GLY C C 13 174.875 0.000 . . . . . . . 38 G CO . 53230 1 156 . 1 . 1 39 39 GLY H H 1 8.183 0.000 . . . . . . . 39 G HN . 53230 1 157 . 1 . 1 39 39 GLY C C 13 174.044 0.025 . . . . . . . 39 G CO . 53230 1 158 . 1 . 1 39 39 GLY CA C 13 45.110 0.038 . . . . . . . 39 G CA . 53230 1 159 . 1 . 1 39 39 GLY N N 15 108.603 0.000 . . . . . . . 39 G N . 53230 1 160 . 1 . 1 40 40 GLN H H 1 8.070 0.000 . . . . . . . 40 Q HN . 53230 1 161 . 1 . 1 40 40 GLN C C 13 176.065 0.000 . . . . . . . 40 Q CO . 53230 1 162 . 1 . 1 40 40 GLN CA C 13 55.700 0.004 . . . . . . . 40 Q CA . 53230 1 163 . 1 . 1 40 40 GLN CB C 13 29.626 0.048 . . . . . . . 40 Q CB . 53230 1 164 . 1 . 1 40 40 GLN N N 15 119.738 0.000 . . . . . . . 40 Q N . 53230 1 165 . 1 . 1 41 41 VAL H H 1 8.053 0.000 . . . . . . . 41 V HN . 53230 1 166 . 1 . 1 41 41 VAL C C 13 176.050 0.000 . . . . . . . 41 V CO . 53230 1 167 . 1 . 1 41 41 VAL CA C 13 62.317 0.004 . . . . . . . 41 V CA . 53230 1 168 . 1 . 1 41 41 VAL CB C 13 32.907 0.014 . . . . . . . 41 V CB . 53230 1 169 . 1 . 1 41 41 VAL N N 15 122.014 0.000 . . . . . . . 41 V N . 53230 1 170 . 1 . 1 42 42 GLU H H 1 8.331 0.000 . . . . . . . 42 E HN . 53230 1 171 . 1 . 1 42 42 GLU C C 13 176.207 0.007 . . . . . . . 42 E CO . 53230 1 172 . 1 . 1 42 42 GLU CA C 13 56.296 0.007 . . . . . . . 42 E CA . 53230 1 173 . 1 . 1 42 42 GLU CB C 13 30.568 0.021 . . . . . . . 42 E CB . 53230 1 174 . 1 . 1 42 42 GLU N N 15 125.723 0.000 . . . . . . . 42 E N . 53230 1 175 . 1 . 1 43 43 VAL H H 1 8.201 0.000 . . . . . . . 43 V HN . 53230 1 176 . 1 . 1 43 43 VAL C C 13 176.185 0.000 . . . . . . . 43 V CO . 53230 1 177 . 1 . 1 43 43 VAL CA C 13 62.335 0.006 . . . . . . . 43 V CA . 53230 1 178 . 1 . 1 43 43 VAL CB C 13 32.689 0.000 . . . . . . . 43 V CB . 53230 1 179 . 1 . 1 43 43 VAL N N 15 123.793 0.000 . . . . . . . 43 V N . 53230 1 180 . 1 . 1 44 44 LYS H H 1 8.338 0.000 . . . . . . . 44 K HN . 53230 1 181 . 1 . 1 44 44 LYS C C 13 176.498 0.001 . . . . . . . 44 K CO . 53230 1 182 . 1 . 1 44 44 LYS CA C 13 56.177 0.017 . . . . . . . 44 K CA . 53230 1 183 . 1 . 1 44 44 LYS CB C 13 33.330 0.000 . . . . . . . 44 K CB . 53230 1 184 . 1 . 1 44 44 LYS N N 15 126.522 0.000 . . . . . . . 44 K N . 53230 1 185 . 1 . 1 45 45 SER H H 1 8.222 0.000 . . . . . . . 45 S HN . 53230 1 186 . 1 . 1 45 45 SER C C 13 174.619 0.003 . . . . . . . 45 S CO . 53230 1 187 . 1 . 1 45 45 SER CA C 13 58.258 0.037 . . . . . . . 45 S CA . 53230 1 188 . 1 . 1 45 45 SER CB C 13 63.815 0.000 . . . . . . . 45 S CB . 53230 1 189 . 1 . 1 45 45 SER N N 15 117.794 0.000 . . . . . . . 45 S N . 53230 1 190 . 1 . 1 46 46 GLU H H 1 8.355 0.000 . . . . . . . 46 E HN . 53230 1 191 . 1 . 1 46 46 GLU C C 13 176.383 0.005 . . . . . . . 46 E CO . 53230 1 192 . 1 . 1 46 46 GLU CA C 13 56.518 0.017 . . . . . . . 46 E CA . 53230 1 193 . 1 . 1 46 46 GLU CB C 13 30.355 0.014 . . . . . . . 46 E CB . 53230 1 194 . 1 . 1 46 46 GLU N N 15 123.456 0.000 . . . . . . . 46 E N . 53230 1 195 . 1 . 1 47 47 LYS H H 1 8.148 0.000 . . . . . . . 47 K HN . 53230 1 196 . 1 . 1 47 47 LYS C C 13 176.532 0.002 . . . . . . . 47 K CO . 53230 1 197 . 1 . 1 47 47 LYS CA C 13 56.334 0.065 . . . . . . . 47 K CA . 53230 1 198 . 1 . 1 47 47 LYS CB C 13 32.874 0.021 . . . . . . . 47 K CB . 53230 1 199 . 1 . 1 47 47 LYS N N 15 122.317 0.000 . . . . . . . 47 K N . 53230 1 200 . 1 . 1 48 48 LEU H H 1 8.058 0.000 . . . . . . . 48 L HN . 53230 1 201 . 1 . 1 48 48 LEU C C 13 176.882 0.007 . . . . . . . 48 L CO . 53230 1 202 . 1 . 1 48 48 LEU CA C 13 55.027 0.000 . . . . . . . 48 L CA . 53230 1 203 . 1 . 1 48 48 LEU CB C 13 42.466 0.007 . . . . . . . 48 L CB . 53230 1 204 . 1 . 1 48 48 LEU N N 15 123.615 0.000 . . . . . . . 48 L N . 53230 1 205 . 1 . 1 49 49 ASP H H 1 8.121 0.000 . . . . . . . 49 D HN . 53230 1 206 . 1 . 1 49 49 ASP C C 13 176.172 0.002 . . . . . . . 49 D CO . 53230 1 207 . 1 . 1 49 49 ASP CA C 13 54.007 0.003 . . . . . . . 49 D CA . 53230 1 208 . 1 . 1 49 49 ASP CB C 13 41.436 0.000 . . . . . . . 49 D CB . 53230 1 209 . 1 . 1 49 49 ASP N N 15 121.187 0.000 . . . . . . . 49 D N . 53230 1 210 . 1 . 1 50 50 PHE H H 1 8.013 0.000 . . . . . . . 50 F HN . 53230 1 211 . 1 . 1 50 50 PHE C C 13 176.303 0.012 . . . . . . . 50 F CO . 53230 1 212 . 1 . 1 50 50 PHE CA C 13 58.547 0.021 . . . . . . . 50 F CA . 53230 1 213 . 1 . 1 50 50 PHE CB C 13 39.307 0.014 . . . . . . . 50 F CB . 53230 1 214 . 1 . 1 50 50 PHE N N 15 121.161 0.000 . . . . . . . 50 F N . 53230 1 215 . 1 . 1 51 51 LYS H H 1 8.006 0.000 . . . . . . . 51 K HN . 53230 1 216 . 1 . 1 51 51 LYS C C 13 176.370 0.000 . . . . . . . 51 K CO . 53230 1 217 . 1 . 1 51 51 LYS CA C 13 56.988 0.003 . . . . . . . 51 K CA . 53230 1 218 . 1 . 1 51 51 LYS CB C 13 32.737 0.034 . . . . . . . 51 K CB . 53230 1 219 . 1 . 1 51 51 LYS N N 15 121.717 0.000 . . . . . . . 51 K N . 53230 1 220 . 1 . 1 52 52 ASP H H 1 7.931 0.000 . . . . . . . 52 D HN . 53230 1 221 . 1 . 1 52 52 ASP C C 13 176.204 0.005 . . . . . . . 52 D CO . 53230 1 222 . 1 . 1 52 52 ASP CA C 13 54.566 0.003 . . . . . . . 52 D CA . 53230 1 223 . 1 . 1 52 52 ASP CB C 13 41.088 0.020 . . . . . . . 52 D CB . 53230 1 224 . 1 . 1 52 52 ASP N N 15 119.945 0.000 . . . . . . . 52 D N . 53230 1 225 . 1 . 1 53 53 ARG H H 1 7.816 0.000 . . . . . . . 53 R HN . 53230 1 226 . 1 . 1 53 53 ARG C C 13 176.495 0.000 . . . . . . . 53 R CO . 53230 1 227 . 1 . 1 53 53 ARG CA C 13 56.361 0.003 . . . . . . . 53 R CA . 53230 1 228 . 1 . 1 53 53 ARG CB C 13 30.785 0.021 . . . . . . . 53 R CB . 53230 1 229 . 1 . 1 53 53 ARG N N 15 120.800 0.000 . . . . . . . 53 R N . 53230 1 230 . 1 . 1 54 54 VAL H H 1 7.982 0.000 . . . . . . . 54 V HN . 53230 1 231 . 1 . 1 54 54 VAL C C 13 176.492 0.000 . . . . . . . 54 V CO . 53230 1 232 . 1 . 1 54 54 VAL CA C 13 62.795 0.010 . . . . . . . 54 V CA . 53230 1 233 . 1 . 1 54 54 VAL CB C 13 32.621 0.096 . . . . . . . 54 V CB . 53230 1 234 . 1 . 1 54 54 VAL N N 15 121.758 0.000 . . . . . . . 54 V N . 53230 1 235 . 1 . 1 55 55 GLN H H 1 8.323 0.000 . . . . . . . 55 Q HN . 53230 1 236 . 1 . 1 55 55 GLN C C 13 176.128 0.004 . . . . . . . 55 Q CO . 53230 1 237 . 1 . 1 55 55 GLN CA C 13 55.869 0.004 . . . . . . . 55 Q CA . 53230 1 238 . 1 . 1 55 55 GLN CB C 13 29.550 0.027 . . . . . . . 55 Q CB . 53230 1 239 . 1 . 1 55 55 GLN N N 15 124.506 0.000 . . . . . . . 55 Q N . 53230 1 240 . 1 . 1 56 56 SER H H 1 8.183 0.000 . . . . . . . 56 S HN . 53230 1 241 . 1 . 1 56 56 SER C C 13 174.559 0.002 . . . . . . . 56 S CO . 53230 1 242 . 1 . 1 56 56 SER CA C 13 58.517 0.003 . . . . . . . 56 S CA . 53230 1 243 . 1 . 1 56 56 SER CB C 13 63.740 0.048 . . . . . . . 56 S CB . 53230 1 244 . 1 . 1 56 56 SER N N 15 117.655 0.000 . . . . . . . 56 S N . 53230 1 245 . 1 . 1 57 57 LYS H H 1 8.207 0.000 . . . . . . . 57 K HN . 53230 1 246 . 1 . 1 57 57 LYS C C 13 176.727 0.010 . . . . . . . 57 K CO . 53230 1 247 . 1 . 1 57 57 LYS CA C 13 56.292 0.003 . . . . . . . 57 K CA . 53230 1 248 . 1 . 1 57 57 LYS CB C 13 33.044 0.054 . . . . . . . 57 K CB . 53230 1 249 . 1 . 1 57 57 LYS N N 15 123.392 0.000 . . . . . . . 57 K N . 53230 1 250 . 1 . 1 58 58 ILE H H 1 7.983 0.000 . . . . . . . 58 I HN . 53230 1 251 . 1 . 1 58 58 ILE C C 13 176.959 0.014 . . . . . . . 58 I CO . 53230 1 252 . 1 . 1 58 58 ILE CA C 13 61.604 0.007 . . . . . . . 58 I CA . 53230 1 253 . 1 . 1 58 58 ILE CB C 13 38.448 0.000 . . . . . . . 58 I CB . 53230 1 254 . 1 . 1 58 58 ILE N N 15 122.434 0.000 . . . . . . . 58 I N . 53230 1 255 . 1 . 1 59 59 GLY H H 1 8.358 0.000 . . . . . . . 59 G HN . 53230 1 256 . 1 . 1 59 59 GLY C C 13 174.203 0.003 . . . . . . . 59 G CO . 53230 1 257 . 1 . 1 59 59 GLY CA C 13 45.232 0.003 . . . . . . . 59 G CA . 53230 1 258 . 1 . 1 59 59 GLY N N 15 113.585 0.000 . . . . . . . 59 G N . 53230 1 259 . 1 . 1 60 60 SER H H 1 7.963 0.000 . . . . . . . 60 S HN . 53230 1 260 . 1 . 1 60 60 SER C C 13 175.023 0.009 . . . . . . . 60 S CO . 53230 1 261 . 1 . 1 60 60 SER CA C 13 58.472 0.007 . . . . . . . 60 S CA . 53230 1 262 . 1 . 1 60 60 SER CB C 13 63.897 0.000 . . . . . . . 60 S CB . 53230 1 263 . 1 . 1 60 60 SER N N 15 115.423 0.000 . . . . . . . 60 S N . 53230 1 264 . 1 . 1 61 61 LEU H H 1 8.235 0.000 . . . . . . . 61 L HN . 53230 1 265 . 1 . 1 61 61 LEU C C 13 177.332 0.000 . . . . . . . 61 L CO . 53230 1 266 . 1 . 1 61 61 LEU CA C 13 55.248 0.004 . . . . . . . 61 L CA . 53230 1 267 . 1 . 1 61 61 LEU CB C 13 42.016 0.048 . . . . . . . 61 L CB . 53230 1 268 . 1 . 1 61 61 LEU N N 15 123.851 0.000 . . . . . . . 61 L N . 53230 1 269 . 1 . 1 62 62 ASP H H 1 7.968 0.000 . . . . . . . 62 D HN . 53230 1 270 . 1 . 1 62 62 ASP C C 13 175.979 0.008 . . . . . . . 62 D CO . 53230 1 271 . 1 . 1 62 62 ASP CA C 13 54.543 0.000 . . . . . . . 62 D CA . 53230 1 272 . 1 . 1 62 62 ASP CB C 13 41.020 0.007 . . . . . . . 62 D CB . 53230 1 273 . 1 . 1 62 62 ASP N N 15 120.089 0.000 . . . . . . . 62 D N . 53230 1 274 . 1 . 1 63 63 ASN H H 1 8.071 0.000 . . . . . . . 63 N HN . 53230 1 275 . 1 . 1 63 63 ASN C C 13 175.190 0.000 . . . . . . . 63 N CO . 53230 1 276 . 1 . 1 63 63 ASN CA C 13 53.318 0.003 . . . . . . . 63 N CA . 53230 1 277 . 1 . 1 63 63 ASN CB C 13 38.782 0.034 . . . . . . . 63 N CB . 53230 1 278 . 1 . 1 63 63 ASN N N 15 118.429 0.000 . . . . . . . 63 N N . 53230 1 279 . 1 . 1 64 64 ILE H H 1 7.851 0.000 . . . . . . . 64 I HN . 53230 1 280 . 1 . 1 64 64 ILE C C 13 176.491 0.000 . . . . . . . 64 I CO . 53230 1 281 . 1 . 1 64 64 ILE CA C 13 61.314 0.004 . . . . . . . 64 I CA . 53230 1 282 . 1 . 1 64 64 ILE N N 15 120.699 0.000 . . . . . . . 64 I N . 53230 1 283 . 1 . 1 65 65 THR H H 1 8.046 0.000 . . . . . . . 65 T HN . 53230 1 284 . 1 . 1 65 65 THR C C 13 174.124 0.000 . . . . . . . 65 T CO . 53230 1 285 . 1 . 1 65 65 THR CA C 13 62.171 0.006 . . . . . . . 65 T CA . 53230 1 286 . 1 . 1 65 65 THR CB C 13 69.792 0.000 . . . . . . . 65 T CB . 53230 1 287 . 1 . 1 65 65 THR N N 15 118.505 0.000 . . . . . . . 65 T N . 53230 1 288 . 1 . 1 66 66 HIS H H 1 8.148 0.000 . . . . . . . 66 H HN . 53230 1 289 . 1 . 1 66 66 HIS C C 13 174.873 0.001 . . . . . . . 66 H CO . 53230 1 290 . 1 . 1 66 66 HIS CA C 13 56.221 0.000 . . . . . . . 66 H CA . 53230 1 291 . 1 . 1 66 66 HIS CB C 13 30.860 0.013 . . . . . . . 66 H CB . 53230 1 292 . 1 . 1 66 66 HIS N N 15 123.225 0.000 . . . . . . . 66 H N . 53230 1 293 . 1 . 1 67 67 VAL H H 1 7.965 0.000 . . . . . . . 67 V HN . 53230 1 294 . 1 . 1 67 67 VAL C C 13 174.243 0.093 . . . . . . . 67 V CO . 53230 1 295 . 1 . 1 67 67 VAL CA C 13 59.626 0.129 . . . . . . . 67 V CA . 53230 1 296 . 1 . 1 67 67 VAL CB C 13 32.784 0.014 . . . . . . . 67 V CB . 53230 1 297 . 1 . 1 67 67 VAL N N 15 124.408 0.000 . . . . . . . 67 V N . 53230 1 298 . 1 . 1 68 68 PRO CA C 13 63.408 0.000 . . . . . . . 68 P CA . 53230 1 299 . 1 . 1 68 68 PRO N N 15 139.321 0.000 . . . . . . . 68 P N . 53230 1 300 . 1 . 1 71 71 GLY C C 13 173.995 0.000 . . . . . . . 71 G CO . 53230 1 301 . 1 . 1 71 71 GLY CA C 13 45.236 0.000 . . . . . . . 71 G CA . 53230 1 302 . 1 . 1 72 72 ASN H H 1 8.151 0.000 . . . . . . . 72 N HN . 53230 1 303 . 1 . 1 72 72 ASN C C 13 175.344 0.006 . . . . . . . 72 N CO . 53230 1 304 . 1 . 1 72 72 ASN CA C 13 53.226 0.014 . . . . . . . 72 N CA . 53230 1 305 . 1 . 1 72 72 ASN CB C 13 38.912 0.000 . . . . . . . 72 N CB . 53230 1 306 . 1 . 1 72 72 ASN N N 15 118.332 0.000 . . . . . . . 72 N N . 53230 1 307 . 1 . 1 73 73 LYS H H 1 8.106 0.000 . . . . . . . 73 K HN . 53230 1 308 . 1 . 1 73 73 LYS C C 13 176.500 0.006 . . . . . . . 73 K CO . 53230 1 309 . 1 . 1 73 73 LYS CA C 13 56.351 0.000 . . . . . . . 73 K CA . 53230 1 310 . 1 . 1 73 73 LYS CB C 13 32.989 0.027 . . . . . . . 73 K CB . 53230 1 311 . 1 . 1 73 73 LYS N N 15 121.838 0.000 . . . . . . . 73 K N . 53230 1 312 . 1 . 1 74 74 LYS H H 1 8.165 0.000 . . . . . . . 74 K HN . 53230 1 313 . 1 . 1 74 74 LYS C C 13 176.512 0.005 . . . . . . . 74 K CO . 53230 1 314 . 1 . 1 74 74 LYS CA C 13 56.331 0.047 . . . . . . . 74 K CA . 53230 1 315 . 1 . 1 74 74 LYS CB C 13 32.996 0.116 . . . . . . . 74 K CB . 53230 1 316 . 1 . 1 74 74 LYS N N 15 123.333 0.000 . . . . . . . 74 K N . 53230 1 317 . 1 . 1 75 75 ILE H H 1 8.065 0.000 . . . . . . . 75 I HN . 53230 1 318 . 1 . 1 75 75 ILE C C 13 176.323 0.001 . . . . . . . 75 I CO . 53230 1 319 . 1 . 1 75 75 ILE CA C 13 61.028 0.003 . . . . . . . 75 I CA . 53230 1 320 . 1 . 1 75 75 ILE CB C 13 38.529 0.014 . . . . . . . 75 I CB . 53230 1 321 . 1 . 1 75 75 ILE N N 15 123.606 0.000 . . . . . . . 75 I N . 53230 1 322 . 1 . 1 76 76 GLU H H 1 8.375 0.000 . . . . . . . 76 E HN . 53230 1 323 . 1 . 1 76 76 GLU C C 13 176.620 0.003 . . . . . . . 76 E CO . 53230 1 324 . 1 . 1 76 76 GLU CA C 13 56.273 0.004 . . . . . . . 76 E CA . 53230 1 325 . 1 . 1 76 76 GLU CB C 13 30.431 0.007 . . . . . . . 76 E CB . 53230 1 326 . 1 . 1 76 76 GLU N N 15 126.066 0.000 . . . . . . . 76 E N . 53230 1 327 . 1 . 1 77 77 THR H H 1 8.079 0.000 . . . . . . . 77 T HN . 53230 1 328 . 1 . 1 77 77 THR C C 13 174.573 0.000 . . . . . . . 77 T CO . 53230 1 329 . 1 . 1 77 77 THR CA C 13 62.280 0.000 . . . . . . . 77 T CA . 53230 1 330 . 1 . 1 77 77 THR CB C 13 69.662 0.102 . . . . . . . 77 T CB . 53230 1 331 . 1 . 1 77 77 THR N N 15 115.904 0.000 . . . . . . . 77 T N . 53230 1 332 . 1 . 1 78 78 HIS H H 1 8.160 0.000 . . . . . . . 78 H HN . 53230 1 333 . 1 . 1 78 78 HIS C C 13 175.315 0.004 . . . . . . . 78 H CO . 53230 1 334 . 1 . 1 78 78 HIS CA C 13 56.467 0.000 . . . . . . . 78 H CA . 53230 1 335 . 1 . 1 78 78 HIS CB C 13 30.813 0.034 . . . . . . . 78 H CB . 53230 1 336 . 1 . 1 78 78 HIS N N 15 121.852 0.000 . . . . . . . 78 H N . 53230 1 337 . 1 . 1 79 79 LYS H H 1 8.030 0.000 . . . . . . . 79 K HN . 53230 1 338 . 1 . 1 79 79 LYS C C 13 176.516 0.002 . . . . . . . 79 K CO . 53230 1 339 . 1 . 1 79 79 LYS CA C 13 56.385 0.020 . . . . . . . 79 K CA . 53230 1 340 . 1 . 1 79 79 LYS CB C 13 33.044 0.054 . . . . . . . 79 K CB . 53230 1 341 . 1 . 1 79 79 LYS N N 15 122.555 0.000 . . . . . . . 79 K N . 53230 1 342 . 1 . 1 80 80 LEU H H 1 8.118 0.000 . . . . . . . 80 L HN . 53230 1 343 . 1 . 1 80 80 LEU C C 13 177.551 0.002 . . . . . . . 80 L CO . 53230 1 344 . 1 . 1 80 80 LEU CA C 13 55.266 0.014 . . . . . . . 80 L CA . 53230 1 345 . 1 . 1 80 80 LEU CB C 13 42.289 0.007 . . . . . . . 80 L CB . 53230 1 346 . 1 . 1 80 80 LEU N N 15 123.340 0.000 . . . . . . . 80 L N . 53230 1 347 . 1 . 1 81 81 THR H H 1 7.879 0.000 . . . . . . . 81 T HN . 53230 1 348 . 1 . 1 81 81 THR C C 13 174.182 0.000 . . . . . . . 81 T CO . 53230 1 349 . 1 . 1 81 81 THR CA C 13 61.758 0.024 . . . . . . . 81 T CA . 53230 1 350 . 1 . 1 81 81 THR CB C 13 70.030 0.062 . . . . . . . 81 T CB . 53230 1 351 . 1 . 1 81 81 THR N N 15 114.771 0.000 . . . . . . . 81 T N . 53230 1 352 . 1 . 1 82 82 PHE H H 1 8.102 0.000 . . . . . . . 82 F HN . 53230 1 353 . 1 . 1 82 82 PHE C C 13 175.627 0.003 . . . . . . . 82 F CO . 53230 1 354 . 1 . 1 82 82 PHE CA C 13 58.190 0.011 . . . . . . . 82 F CA . 53230 1 355 . 1 . 1 82 82 PHE CB C 13 39.621 0.109 . . . . . . . 82 F CB . 53230 1 356 . 1 . 1 82 82 PHE N N 15 122.731 0.000 . . . . . . . 82 F N . 53230 1 357 . 1 . 1 83 83 ARG H H 1 7.971 0.000 . . . . . . . 83 R HN . 53230 1 358 . 1 . 1 83 83 ARG C C 13 176.006 0.000 . . . . . . . 83 R CO . 53230 1 359 . 1 . 1 83 83 ARG CA C 13 56.023 0.007 . . . . . . . 83 R CA . 53230 1 360 . 1 . 1 83 83 ARG CB C 13 31.120 0.041 . . . . . . . 83 R CB . 53230 1 361 . 1 . 1 83 83 ARG N N 15 123.144 0.000 . . . . . . . 83 R N . 53230 1 362 . 1 . 1 84 84 GLU H H 1 8.177 0.000 . . . . . . . 84 E HN . 53230 1 363 . 1 . 1 84 84 GLU C C 13 176.495 0.007 . . . . . . . 84 E CO . 53230 1 364 . 1 . 1 84 84 GLU CA C 13 56.829 0.006 . . . . . . . 84 E CA . 53230 1 365 . 1 . 1 84 84 GLU CB C 13 30.363 0.035 . . . . . . . 84 E CB . 53230 1 366 . 1 . 1 84 84 GLU N N 15 122.086 0.000 . . . . . . . 84 E N . 53230 1 367 . 1 . 1 85 85 ASN H H 1 8.302 0.000 . . . . . . . 85 N HN . 53230 1 368 . 1 . 1 85 85 ASN C C 13 175.230 0.013 . . . . . . . 85 N CO . 53230 1 369 . 1 . 1 85 85 ASN CA C 13 53.328 0.007 . . . . . . . 85 N CA . 53230 1 370 . 1 . 1 85 85 ASN CB C 13 38.796 0.006 . . . . . . . 85 N CB . 53230 1 371 . 1 . 1 85 85 ASN N N 15 119.815 0.000 . . . . . . . 85 N N . 53230 1 372 . 1 . 1 86 86 ALA H H 1 8.046 0.000 . . . . . . . 86 A HN . 53230 1 373 . 1 . 1 86 86 ALA C C 13 177.911 0.009 . . . . . . . 86 A CO . 53230 1 374 . 1 . 1 86 86 ALA CA C 13 52.916 0.011 . . . . . . . 86 A CA . 53230 1 375 . 1 . 1 86 86 ALA CB C 13 19.139 0.000 . . . . . . . 86 A CB . 53230 1 376 . 1 . 1 86 86 ALA N N 15 124.257 0.000 . . . . . . . 86 A N . 53230 1 377 . 1 . 1 87 87 LYS H H 1 7.998 0.000 . . . . . . . 87 K HN . 53230 1 378 . 1 . 1 87 87 LYS C C 13 176.544 0.004 . . . . . . . 87 K CO . 53230 1 379 . 1 . 1 87 87 LYS CA C 13 56.293 0.010 . . . . . . . 87 K CA . 53230 1 380 . 1 . 1 87 87 LYS CB C 13 32.983 0.021 . . . . . . . 87 K CB . 53230 1 381 . 1 . 1 87 87 LYS N N 15 120.214 0.000 . . . . . . . 87 K N . 53230 1 382 . 1 . 1 88 88 ALA H H 1 8.028 0.000 . . . . . . . 88 A HN . 53230 1 383 . 1 . 1 88 88 ALA C C 13 177.892 0.001 . . . . . . . 88 A CO . 53230 1 384 . 1 . 1 88 88 ALA CA C 13 52.547 0.003 . . . . . . . 88 A CA . 53230 1 385 . 1 . 1 88 88 ALA CB C 13 19.248 0.014 . . . . . . . 88 A CB . 53230 1 386 . 1 . 1 88 88 ALA N N 15 125.045 0.000 . . . . . . . 88 A N . 53230 1 387 . 1 . 1 89 89 LYS H H 1 8.152 0.000 . . . . . . . 89 K HN . 53230 1 388 . 1 . 1 89 89 LYS C C 13 176.963 0.000 . . . . . . . 89 K CO . 53230 1 389 . 1 . 1 89 89 LYS CA C 13 56.528 0.000 . . . . . . . 89 K CA . 53230 1 390 . 1 . 1 89 89 LYS CB C 13 33.085 0.027 . . . . . . . 89 K CB . 53230 1 391 . 1 . 1 89 89 LYS N N 15 120.915 0.000 . . . . . . . 89 K N . 53230 1 392 . 1 . 1 90 90 THR H H 1 7.956 0.000 . . . . . . . 90 T HN . 53230 1 393 . 1 . 1 90 90 THR C C 13 174.184 0.002 . . . . . . . 90 T CO . 53230 1 394 . 1 . 1 90 90 THR CA C 13 61.724 0.017 . . . . . . . 90 T CA . 53230 1 395 . 1 . 1 90 90 THR CB C 13 69.880 0.006 . . . . . . . 90 T CB . 53230 1 396 . 1 . 1 90 90 THR N N 15 114.829 0.000 . . . . . . . 90 T N . 53230 1 397 . 1 . 1 91 91 ASP H H 1 8.104 0.000 . . . . . . . 91 D HN . 53230 1 398 . 1 . 1 91 91 ASP C C 13 176.151 0.004 . . . . . . . 91 D CO . 53230 1 399 . 1 . 1 91 91 ASP CA C 13 54.157 0.010 . . . . . . . 91 D CA . 53230 1 400 . 1 . 1 91 91 ASP CB C 13 41.088 0.034 . . . . . . . 91 D CB . 53230 1 401 . 1 . 1 91 91 ASP N N 15 122.552 0.000 . . . . . . . 91 D N . 53230 1 402 . 1 . 1 92 92 HIS H H 1 8.146 0.000 . . . . . . . 92 H HN . 53230 1 403 . 1 . 1 92 92 HIS C C 13 176.000 0.006 . . . . . . . 92 H CO . 53230 1 404 . 1 . 1 92 92 HIS CA C 13 56.439 0.006 . . . . . . . 92 H CA . 53230 1 405 . 1 . 1 92 92 HIS CB C 13 30.172 0.006 . . . . . . . 92 H CB . 53230 1 406 . 1 . 1 92 92 HIS N N 15 120.114 0.000 . . . . . . . 92 H N . 53230 1 407 . 1 . 1 93 93 GLY H H 1 8.239 0.000 . . . . . . . 93 G HN . 53230 1 408 . 1 . 1 93 93 GLY C C 13 174.022 0.000 . . . . . . . 93 G CO . 53230 1 409 . 1 . 1 93 93 GLY CA C 13 45.362 0.004 . . . . . . . 93 G CA . 53230 1 410 . 1 . 1 93 93 GLY N N 15 109.986 0.000 . . . . . . . 93 G N . 53230 1 411 . 1 . 1 94 94 ALA H H 1 7.968 0.000 . . . . . . . 94 A HN . 53230 1 412 . 1 . 1 94 94 ALA C C 13 177.877 0.004 . . . . . . . 94 A CO . 53230 1 413 . 1 . 1 94 94 ALA CA C 13 52.492 0.010 . . . . . . . 94 A CA . 53230 1 414 . 1 . 1 94 94 ALA CB C 13 19.405 0.020 . . . . . . . 94 A CB . 53230 1 415 . 1 . 1 94 94 ALA N N 15 123.615 0.000 . . . . . . . 94 A N . 53230 1 416 . 1 . 1 95 95 GLU H H 1 8.219 0.000 . . . . . . . 95 E HN . 53230 1 417 . 1 . 1 95 95 GLU C C 13 176.491 0.000 . . . . . . . 95 E CO . 53230 1 418 . 1 . 1 95 95 GLU CA C 13 56.320 0.010 . . . . . . . 95 E CA . 53230 1 419 . 1 . 1 95 95 GLU CB C 13 30.342 0.000 . . . . . . . 95 E CB . 53230 1 420 . 1 . 1 95 95 GLU N N 15 119.856 0.000 . . . . . . . 95 E N . 53230 1 421 . 1 . 1 96 96 SER H H 1 8.181 0.000 . . . . . . . 96 S HN . 53230 1 422 . 1 . 1 96 96 SER C C 13 172.601 0.028 . . . . . . . 96 S CO . 53230 1 423 . 1 . 1 96 96 SER CA C 13 56.568 0.076 . . . . . . . 96 S CA . 53230 1 424 . 1 . 1 96 96 SER CB C 13 63.195 0.008 . . . . . . . 96 S CB . 53230 1 425 . 1 . 1 96 96 SER N N 15 118.562 0.000 . . . . . . . 96 S N . 53230 1 426 . 1 . 1 97 97 PRO C C 13 176.768 0.000 . . . . . . . 97 P CO . 53230 1 427 . 1 . 1 97 97 PRO CA C 13 63.126 0.000 . . . . . . . 97 P CA . 53230 1 428 . 1 . 1 97 97 PRO CB C 13 32.239 0.000 . . . . . . . 97 P CB . 53230 1 429 . 1 . 1 97 97 PRO N N 15 137.907 0.000 . . . . . . . 97 P N . 53230 1 430 . 1 . 1 98 98 VAL H H 1 8.088 0.000 . . . . . . . 98 V HN . 53230 1 431 . 1 . 1 98 98 VAL C C 13 176.490 0.005 . . . . . . . 98 V CO . 53230 1 432 . 1 . 1 98 98 VAL CA C 13 62.604 0.017 . . . . . . . 98 V CA . 53230 1 433 . 1 . 1 98 98 VAL CB C 13 32.784 0.055 . . . . . . . 98 V CB . 53230 1 434 . 1 . 1 98 98 VAL N N 15 121.397 0.000 . . . . . . . 98 V N . 53230 1 435 . 1 . 1 99 99 VAL H H 1 8.170 0.000 . . . . . . . 99 V HN . 53230 1 436 . 1 . 1 99 99 VAL C C 13 176.177 0.002 . . . . . . . 99 V CO . 53230 1 437 . 1 . 1 99 99 VAL CA C 13 62.024 0.003 . . . . . . . 99 V CA . 53230 1 438 . 1 . 1 99 99 VAL CB C 13 33.085 0.191 . . . . . . . 99 V CB . 53230 1 439 . 1 . 1 99 99 VAL N N 15 125.470 0.000 . . . . . . . 99 V N . 53230 1 440 . 1 . 1 100 100 SER H H 1 8.285 0.000 . . . . . . . 100 S HN . 53230 1 441 . 1 . 1 100 100 SER C C 13 175.089 0.003 . . . . . . . 100 S CO . 53230 1 442 . 1 . 1 100 100 SER CA C 13 58.442 0.010 . . . . . . . 100 S CA . 53230 1 443 . 1 . 1 100 100 SER CB C 13 63.849 0.007 . . . . . . . 100 S CB . 53230 1 444 . 1 . 1 100 100 SER N N 15 120.342 0.000 . . . . . . . 100 S N . 53230 1 445 . 1 . 1 101 101 GLY H H 1 8.289 0.000 . . . . . . . 101 G HN . 53230 1 446 . 1 . 1 101 101 GLY C C 13 173.882 0.011 . . . . . . . 101 G CO . 53230 1 447 . 1 . 1 101 101 GLY CA C 13 45.297 0.021 . . . . . . . 101 G CA . 53230 1 448 . 1 . 1 101 101 GLY N N 15 111.318 0.000 . . . . . . . 101 G N . 53230 1 449 . 1 . 1 102 102 ASP H H 1 8.033 0.000 . . . . . . . 102 D HN . 53230 1 450 . 1 . 1 102 102 ASP C C 13 176.862 0.004 . . . . . . . 102 D CO . 53230 1 451 . 1 . 1 102 102 ASP CA C 13 54.383 0.011 . . . . . . . 102 D CA . 53230 1 452 . 1 . 1 102 102 ASP CB C 13 41.135 0.027 . . . . . . . 102 D CB . 53230 1 453 . 1 . 1 102 102 ASP N N 15 120.354 0.000 . . . . . . . 102 D N . 53230 1 454 . 1 . 1 103 103 THR H H 1 8.010 0.000 . . . . . . . 103 T HN . 53230 1 455 . 1 . 1 103 103 THR C C 13 174.739 0.002 . . . . . . . 103 T CO . 53230 1 456 . 1 . 1 103 103 THR CA C 13 61.625 0.007 . . . . . . . 103 T CA . 53230 1 457 . 1 . 1 103 103 THR CB C 13 69.457 0.021 . . . . . . . 103 T CB . 53230 1 458 . 1 . 1 103 103 THR N N 15 114.370 0.000 . . . . . . . 103 T N . 53230 1 459 . 1 . 1 104 104 SER H H 1 8.111 0.000 . . . . . . . 104 S HN . 53230 1 460 . 1 . 1 104 104 SER C C 13 172.718 0.007 . . . . . . . 104 S CO . 53230 1 461 . 1 . 1 104 104 SER CA C 13 57.082 0.035 . . . . . . . 104 S CA . 53230 1 462 . 1 . 1 104 104 SER CB C 13 63.178 0.182 . . . . . . . 104 S CB . 53230 1 463 . 1 . 1 104 104 SER N N 15 119.913 0.000 . . . . . . . 104 S N . 53230 1 464 . 1 . 1 105 105 PRO C C 13 177.174 0.000 . . . . . . . 105 P CO . 53230 1 465 . 1 . 1 105 105 PRO CA C 13 63.453 0.000 . . . . . . . 105 P CA . 53230 1 466 . 1 . 1 105 105 PRO CB C 13 32.102 0.000 . . . . . . . 105 P CB . 53230 1 467 . 1 . 1 105 105 PRO N N 15 137.712 0.000 . . . . . . . 105 P N . 53230 1 468 . 1 . 1 106 106 ARG H H 1 8.209 0.000 . . . . . . . 106 R HN . 53230 1 469 . 1 . 1 106 106 ARG C C 13 176.352 0.006 . . . . . . . 106 R CO . 53230 1 470 . 1 . 1 106 106 ARG CA C 13 56.286 0.031 . . . . . . . 106 R CA . 53230 1 471 . 1 . 1 106 106 ARG CB C 13 30.731 0.061 . . . . . . . 106 R CB . 53230 1 472 . 1 . 1 106 106 ARG N N 15 121.208 0.000 . . . . . . . 106 R N . 53230 1 473 . 1 . 1 107 107 HIS H H 1 8.090 0.000 . . . . . . . 107 H HN . 53230 1 474 . 1 . 1 107 107 HIS C C 13 175.400 0.007 . . . . . . . 107 H CO . 53230 1 475 . 1 . 1 107 107 HIS CA C 13 56.334 0.011 . . . . . . . 107 H CA . 53230 1 476 . 1 . 1 107 107 HIS CB C 13 30.580 0.061 . . . . . . . 107 H CB . 53230 1 477 . 1 . 1 107 107 HIS N N 15 120.184 0.000 . . . . . . . 107 H N . 53230 1 478 . 1 . 1 108 108 LEU H H 1 7.969 0.000 . . . . . . . 108 L HN . 53230 1 479 . 1 . 1 108 108 LEU C C 13 177.317 0.007 . . . . . . . 108 L CO . 53230 1 480 . 1 . 1 108 108 LEU CA C 13 55.122 0.006 . . . . . . . 108 L CA . 53230 1 481 . 1 . 1 108 108 LEU CB C 13 42.295 0.027 . . . . . . . 108 L CB . 53230 1 482 . 1 . 1 108 108 LEU N N 15 123.546 0.000 . . . . . . . 108 L N . 53230 1 483 . 1 . 1 109 109 SER H H 1 8.096 0.000 . . . . . . . 109 S HN . 53230 1 484 . 1 . 1 109 109 SER C C 13 174.301 0.006 . . . . . . . 109 S CO . 53230 1 485 . 1 . 1 109 109 SER CA C 13 58.431 0.014 . . . . . . . 109 S CA . 53230 1 486 . 1 . 1 109 109 SER CB C 13 63.829 0.027 . . . . . . . 109 S CB . 53230 1 487 . 1 . 1 109 109 SER N N 15 116.091 0.000 . . . . . . . 109 S N . 53230 1 488 . 1 . 1 110 110 ASN H H 1 8.263 0.000 . . . . . . . 110 N HN . 53230 1 489 . 1 . 1 110 110 ASN C C 13 175.241 0.008 . . . . . . . 110 N CO . 53230 1 490 . 1 . 1 110 110 ASN CA C 13 53.342 0.027 . . . . . . . 110 N CA . 53230 1 491 . 1 . 1 110 110 ASN CB C 13 38.809 0.007 . . . . . . . 110 N CB . 53230 1 492 . 1 . 1 110 110 ASN N N 15 120.755 0.000 . . . . . . . 110 N N . 53230 1 493 . 1 . 1 111 111 VAL H H 1 7.857 0.000 . . . . . . . 111 V HN . 53230 1 494 . 1 . 1 111 111 VAL C C 13 176.364 0.006 . . . . . . . 111 V CO . 53230 1 495 . 1 . 1 111 111 VAL CA C 13 62.382 0.007 . . . . . . . 111 V CA . 53230 1 496 . 1 . 1 111 111 VAL CB C 13 32.819 0.007 . . . . . . . 111 V CB . 53230 1 497 . 1 . 1 111 111 VAL N N 15 119.865 0.000 . . . . . . . 111 V N . 53230 1 498 . 1 . 1 112 112 SER H H 1 8.252 0.000 . . . . . . . 112 S HN . 53230 1 499 . 1 . 1 112 112 SER C C 13 174.965 0.006 . . . . . . . 112 S CO . 53230 1 500 . 1 . 1 112 112 SER CA C 13 58.292 0.017 . . . . . . . 112 S CA . 53230 1 501 . 1 . 1 112 112 SER CB C 13 63.815 0.041 . . . . . . . 112 S CB . 53230 1 502 . 1 . 1 112 112 SER N N 15 119.556 0.000 . . . . . . . 112 S N . 53230 1 503 . 1 . 1 113 113 SER H H 1 8.319 0.000 . . . . . . . 113 S HN . 53230 1 504 . 1 . 1 113 113 SER C C 13 175.077 0.019 . . . . . . . 113 S CO . 53230 1 505 . 1 . 1 113 113 SER CA C 13 58.627 0.037 . . . . . . . 113 S CA . 53230 1 506 . 1 . 1 113 113 SER CB C 13 63.760 0.000 . . . . . . . 113 S CB . 53230 1 507 . 1 . 1 113 113 SER N N 15 118.324 0.000 . . . . . . . 113 S N . 53230 1 508 . 1 . 1 114 114 THR H H 1 8.003 0.000 . . . . . . . 114 T HN . 53230 1 509 . 1 . 1 114 114 THR C C 13 175.315 0.000 . . . . . . . 114 T CO . 53230 1 510 . 1 . 1 114 114 THR CA C 13 62.157 0.014 . . . . . . . 114 T CA . 53230 1 511 . 1 . 1 114 114 THR CB C 13 69.662 0.007 . . . . . . . 114 T CB . 53230 1 512 . 1 . 1 114 114 THR N N 15 114.812 0.000 . . . . . . . 114 T N . 53230 1 513 . 1 . 1 115 115 GLY H H 1 8.123 0.000 . . . . . . . 115 G HN . 53230 1 514 . 1 . 1 115 115 GLY C C 13 174.050 0.002 . . . . . . . 115 G CO . 53230 1 515 . 1 . 1 115 115 GLY CA C 13 45.273 0.004 . . . . . . . 115 G CA . 53230 1 516 . 1 . 1 115 115 GLY N N 15 111.063 0.000 . . . . . . . 115 G N . 53230 1 517 . 1 . 1 116 116 SER H H 1 7.953 0.000 . . . . . . . 116 S HN . 53230 1 518 . 1 . 1 116 116 SER C C 13 174.745 0.007 . . . . . . . 116 S CO . 53230 1 519 . 1 . 1 116 116 SER CA C 13 58.224 0.010 . . . . . . . 116 S CA . 53230 1 520 . 1 . 1 116 116 SER CB C 13 63.877 0.048 . . . . . . . 116 S CB . 53230 1 521 . 1 . 1 116 116 SER N N 15 115.614 0.000 . . . . . . . 116 S N . 53230 1 522 . 1 . 1 117 117 ILE H H 1 8.049 0.000 . . . . . . . 117 I HN . 53230 1 523 . 1 . 1 117 117 ILE C C 13 175.992 0.061 . . . . . . . 117 I CO . 53230 1 524 . 1 . 1 117 117 ILE CA C 13 61.250 0.000 . . . . . . . 117 I CA . 53230 1 525 . 1 . 1 117 117 ILE CB C 13 38.898 0.014 . . . . . . . 117 I CB . 53230 1 526 . 1 . 1 117 117 ILE N N 15 122.044 0.000 . . . . . . . 117 I N . 53230 1 527 . 1 . 1 118 118 ASP H H 1 8.137 0.000 . . . . . . . 118 D HN . 53230 1 528 . 1 . 1 118 118 ASP C C 13 176.058 0.000 . . . . . . . 118 D CO . 53230 1 529 . 1 . 1 118 118 ASP CA C 13 54.474 0.000 . . . . . . . 118 D CA . 53230 1 530 . 1 . 1 118 118 ASP CB C 13 41.122 0.027 . . . . . . . 118 D CB . 53230 1 531 . 1 . 1 118 118 ASP N N 15 123.795 0.000 . . . . . . . 118 D N . 53230 1 532 . 1 . 1 119 119 MET H H 1 8.061 0.000 . . . . . . . 119 M HN . 53230 1 533 . 1 . 1 119 119 MET C C 13 176.280 0.004 . . . . . . . 119 M CO . 53230 1 534 . 1 . 1 119 119 MET CA C 13 55.365 0.010 . . . . . . . 119 M CA . 53230 1 535 . 1 . 1 119 119 MET CB C 13 32.894 0.000 . . . . . . . 119 M CB . 53230 1 536 . 1 . 1 119 119 MET N N 15 120.975 0.000 . . . . . . . 119 M N . 53230 1 537 . 1 . 1 120 120 VAL H H 1 7.946 0.000 . . . . . . . 120 V HN . 53230 1 538 . 1 . 1 120 120 VAL C C 13 175.913 0.015 . . . . . . . 120 V CO . 53230 1 539 . 1 . 1 120 120 VAL CA C 13 62.464 0.014 . . . . . . . 120 V CA . 53230 1 540 . 1 . 1 120 120 VAL CB C 13 32.853 0.000 . . . . . . . 120 V CB . 53230 1 541 . 1 . 1 120 120 VAL N N 15 121.497 0.000 . . . . . . . 120 V N . 53230 1 542 . 1 . 1 121 121 ASP H H 1 8.214 0.000 . . . . . . . 121 D HN . 53230 1 543 . 1 . 1 121 121 ASP C C 13 175.885 0.000 . . . . . . . 121 D CO . 53230 1 544 . 1 . 1 121 121 ASP CA C 13 54.331 0.014 . . . . . . . 121 D CA . 53230 1 545 . 1 . 1 121 121 ASP CB C 13 41.143 0.089 . . . . . . . 121 D CB . 53230 1 546 . 1 . 1 121 121 ASP N N 15 123.753 0.000 . . . . . . . 121 D N . 53230 1 547 . 1 . 1 122 122 SER H H 1 7.980 0.000 . . . . . . . 122 S HN . 53230 1 548 . 1 . 1 122 122 SER C C 13 172.692 0.088 . . . . . . . 122 S CO . 53230 1 549 . 1 . 1 122 122 SER CA C 13 56.496 0.005 . . . . . . . 122 S CA . 53230 1 550 . 1 . 1 122 122 SER CB C 13 63.171 0.125 . . . . . . . 122 S CB . 53230 1 551 . 1 . 1 122 122 SER N N 15 117.062 0.000 . . . . . . . 122 S N . 53230 1 552 . 1 . 1 123 123 PRO C C 13 177.030 0.000 . . . . . . . 123 P CO . 53230 1 553 . 1 . 1 123 123 PRO CA C 13 63.419 0.000 . . . . . . . 123 P CA . 53230 1 554 . 1 . 1 123 123 PRO CB C 13 32.171 0.000 . . . . . . . 123 P CB . 53230 1 555 . 1 . 1 123 123 PRO N N 15 137.779 0.000 . . . . . . . 123 P N . 53230 1 556 . 1 . 1 124 124 GLN H H 1 8.292 0.000 . . . . . . . 124 Q HN . 53230 1 557 . 1 . 1 124 124 GLN C C 13 176.290 0.065 . . . . . . . 124 Q CO . 53230 1 558 . 1 . 1 124 124 GLN CA C 13 55.807 0.029 . . . . . . . 124 Q CA . 53230 1 559 . 1 . 1 124 124 GLN CB C 13 29.274 0.017 . . . . . . . 124 Q CB . 53230 1 560 . 1 . 1 124 124 GLN N N 15 120.565 0.000 . . . . . . . 124 Q N . 53230 1 561 . 1 . 1 125 125 LEU H H 1 8.069 0.000 . . . . . . . 125 L HN . 53230 1 562 . 1 . 1 125 125 LEU C C 13 177.369 0.002 . . . . . . . 125 L CO . 53230 1 563 . 1 . 1 125 125 LEU CA C 13 55.184 0.034 . . . . . . . 125 L CA . 53230 1 564 . 1 . 1 125 125 LEU CB C 13 42.425 0.033 . . . . . . . 125 L CB . 53230 1 565 . 1 . 1 125 125 LEU N N 15 123.907 0.000 . . . . . . . 125 L N . 53230 1 566 . 1 . 1 126 126 ALA H H 1 8.125 0.000 . . . . . . . 126 A HN . 53230 1 567 . 1 . 1 126 126 ALA C C 13 178.000 0.003 . . . . . . . 126 A CO . 53230 1 568 . 1 . 1 126 126 ALA CA C 13 52.693 0.013 . . . . . . . 126 A CA . 53230 1 569 . 1 . 1 126 126 ALA CB C 13 19.208 0.014 . . . . . . . 126 A CB . 53230 1 570 . 1 . 1 126 126 ALA N N 15 124.934 0.000 . . . . . . . 126 A N . 53230 1 571 . 1 . 1 127 127 THR H H 1 7.940 0.000 . . . . . . . 127 T HN . 53230 1 572 . 1 . 1 127 127 THR C C 13 174.837 0.001 . . . . . . . 127 T CO . 53230 1 573 . 1 . 1 127 127 THR CA C 13 61.948 0.004 . . . . . . . 127 T CA . 53230 1 574 . 1 . 1 127 127 THR CB C 13 69.963 0.020 . . . . . . . 127 T CB . 53230 1 575 . 1 . 1 127 127 THR N N 15 113.819 0.000 . . . . . . . 127 T N . 53230 1 576 . 1 . 1 128 128 LEU H H 1 8.087 0.000 . . . . . . . 128 L HN . 53230 1 577 . 1 . 1 128 128 LEU C C 13 177.500 0.001 . . . . . . . 128 L CO . 53230 1 578 . 1 . 1 128 128 LEU CA C 13 55.522 0.024 . . . . . . . 128 L CA . 53230 1 579 . 1 . 1 128 128 LEU CB C 13 42.207 0.048 . . . . . . . 128 L CB . 53230 1 580 . 1 . 1 128 128 LEU N N 15 124.687 0.000 . . . . . . . 128 L N . 53230 1 581 . 1 . 1 129 129 ALA H H 1 8.079 0.000 . . . . . . . 129 A HN . 53230 1 582 . 1 . 1 129 129 ALA C C 13 178.127 0.003 . . . . . . . 129 A CO . 53230 1 583 . 1 . 1 129 129 ALA CA C 13 53.059 0.011 . . . . . . . 129 A CA . 53230 1 584 . 1 . 1 129 129 ALA CB C 13 19.105 0.020 . . . . . . . 129 A CB . 53230 1 585 . 1 . 1 129 129 ALA N N 15 124.262 0.000 . . . . . . . 129 A N . 53230 1 586 . 1 . 1 130 130 ASP H H 1 8.011 0.000 . . . . . . . 130 D HN . 53230 1 587 . 1 . 1 130 130 ASP C C 13 176.891 0.006 . . . . . . . 130 D CO . 53230 1 588 . 1 . 1 130 130 ASP CA C 13 54.924 0.020 . . . . . . . 130 D CA . 53230 1 589 . 1 . 1 130 130 ASP CB C 13 40.965 0.007 . . . . . . . 130 D CB . 53230 1 590 . 1 . 1 130 130 ASP N N 15 119.354 0.000 . . . . . . . 130 D N . 53230 1 591 . 1 . 1 131 131 GLU H H 1 8.099 0.000 . . . . . . . 131 E HN . 53230 1 592 . 1 . 1 131 131 GLU C C 13 177.674 0.004 . . . . . . . 131 E CO . 53230 1 593 . 1 . 1 131 131 GLU CA C 13 57.524 0.000 . . . . . . . 131 E CA . 53230 1 594 . 1 . 1 131 131 GLU CB C 13 30.035 0.020 . . . . . . . 131 E CB . 53230 1 595 . 1 . 1 131 131 GLU N N 15 121.348 0.000 . . . . . . . 131 E N . 53230 1 596 . 1 . 1 132 132 VAL H H 1 7.974 0.000 . . . . . . . 132 V HN . 53230 1 597 . 1 . 1 132 132 VAL C C 13 177.514 0.008 . . . . . . . 132 V CO . 53230 1 598 . 1 . 1 132 132 VAL CA C 13 63.863 0.007 . . . . . . . 132 V CA . 53230 1 599 . 1 . 1 132 132 VAL CB C 13 32.361 0.013 . . . . . . . 132 V CB . 53230 1 600 . 1 . 1 132 132 VAL N N 15 121.485 0.000 . . . . . . . 132 V N . 53230 1 601 . 1 . 1 133 133 SER H H 1 8.128 0.000 . . . . . . . 133 S HN . 53230 1 602 . 1 . 1 133 133 SER C C 13 175.719 0.010 . . . . . . . 133 S CO . 53230 1 603 . 1 . 1 133 133 SER CA C 13 59.683 0.004 . . . . . . . 133 S CA . 53230 1 604 . 1 . 1 133 133 SER CB C 13 63.207 0.103 . . . . . . . 133 S CB . 53230 1 605 . 1 . 1 133 133 SER N N 15 118.268 0.000 . . . . . . . 133 S N . 53230 1 606 . 1 . 1 134 134 ALA H H 1 8.094 0.000 . . . . . . . 134 A HN . 53230 1 607 . 1 . 1 134 134 ALA C C 13 178.837 0.003 . . . . . . . 134 A CO . 53230 1 608 . 1 . 1 134 134 ALA CA C 13 53.652 0.003 . . . . . . . 134 A CA . 53230 1 609 . 1 . 1 134 134 ALA CB C 13 18.764 0.034 . . . . . . . 134 A CB . 53230 1 610 . 1 . 1 134 134 ALA N N 15 125.584 0.000 . . . . . . . 134 A N . 53230 1 611 . 1 . 1 135 135 SER H H 1 7.875 0.000 . . . . . . . 135 S HN . 53230 1 612 . 1 . 1 135 135 SER C C 13 175.583 0.002 . . . . . . . 135 S CO . 53230 1 613 . 1 . 1 135 135 SER CA C 13 59.462 0.014 . . . . . . . 135 S CA . 53230 1 614 . 1 . 1 135 135 SER CB C 13 63.358 0.007 . . . . . . . 135 S CB . 53230 1 615 . 1 . 1 135 135 SER N N 15 114.208 0.000 . . . . . . . 135 S N . 53230 1 616 . 1 . 1 136 136 LEU H H 1 7.797 0.000 . . . . . . . 136 L HN . 53230 1 617 . 1 . 1 136 136 LEU C C 13 178.000 0.002 . . . . . . . 136 L CO . 53230 1 618 . 1 . 1 136 136 LEU CA C 13 55.914 0.000 . . . . . . . 136 L CA . 53230 1 619 . 1 . 1 136 136 LEU CB C 13 42.077 0.027 . . . . . . . 136 L CB . 53230 1 620 . 1 . 1 136 136 LEU N N 15 123.457 0.000 . . . . . . . 136 L N . 53230 1 621 . 1 . 1 137 137 ALA H H 1 7.796 0.000 . . . . . . . 137 A HN . 53230 1 622 . 1 . 1 137 137 ALA C C 13 178.422 0.002 . . . . . . . 137 A CO . 53230 1 623 . 1 . 1 137 137 ALA CA C 13 53.086 0.031 . . . . . . . 137 A CA . 53230 1 624 . 1 . 1 137 137 ALA CB C 13 18.785 0.014 . . . . . . . 137 A CB . 53230 1 625 . 1 . 1 137 137 ALA N N 15 123.277 0.000 . . . . . . . 137 A N . 53230 1 626 . 1 . 1 138 138 LYS H H 1 7.836 0.000 . . . . . . . 138 K HN . 53230 1 627 . 1 . 1 138 138 LYS C C 13 176.866 0.000 . . . . . . . 138 K CO . 53230 1 628 . 1 . 1 138 138 LYS CA C 13 56.600 0.017 . . . . . . . 138 K CA . 53230 1 629 . 1 . 1 138 138 LYS CB C 13 32.921 0.000 . . . . . . . 138 K CB . 53230 1 630 . 1 . 1 138 138 LYS N N 15 119.705 0.000 . . . . . . . 138 K N . 53230 1 631 . 1 . 1 139 139 GLN H H 1 8.013 0.000 . . . . . . . 139 Q HN . 53230 1 632 . 1 . 1 139 139 GLN C C 13 176.414 0.000 . . . . . . . 139 Q CO . 53230 1 633 . 1 . 1 139 139 GLN CA C 13 56.091 0.027 . . . . . . . 139 Q CA . 53230 1 634 . 1 . 1 139 139 GLN CB C 13 29.646 0.027 . . . . . . . 139 Q CB . 53230 1 635 . 1 . 1 139 139 GLN N N 15 120.803 0.000 . . . . . . . 139 Q N . 53230 1 636 . 1 . 1 140 140 GLY H H 1 8.152 0.000 . . . . . . . 140 G HN . 53230 1 637 . 1 . 1 140 140 GLY C C 13 173.250 0.002 . . . . . . . 140 G CO . 53230 1 638 . 1 . 1 140 140 GLY CA C 13 45.312 0.014 . . . . . . . 140 G CA . 53230 1 639 . 1 . 1 140 140 GLY N N 15 110.319 0.000 . . . . . . . 140 G N . 53230 1 640 . 1 . 1 141 141 LEU H H 1 7.572 0.000 . . . . . . . 141 L HN . 53230 1 641 . 1 . 1 141 141 LEU C C 13 174.776 0.000 . . . . . . . 141 L CO . 53230 1 642 . 1 . 1 141 141 LEU CA C 13 56.514 0.000 . . . . . . . 141 L CA . 53230 1 643 . 1 . 1 141 141 LEU CB C 13 43.251 0.000 . . . . . . . 141 L CB . 53230 1 644 . 1 . 1 141 141 LEU N N 15 126.819 0.000 . . . . . . . 141 L N . 53230 1 stop_ save_