data_52695 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52695 _Entry.Title ; Tau297-441 PAD12 ; _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 . . . . 52695 2 Jane Wagstaff . . . . 52695 3 Stefan Freund . . . . 52695 4 Sjors Scheres . . . . 52695 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52695 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 266 52695 '15N chemical shifts' 138 52695 '1H chemical shifts' 131 52695 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 . 52695 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52694 'Tau 297-441 wt' 52695 BMRB 52696 'Tau 151-391 WT' 52695 BMRB 52697 'Tau 151-391 PAD12' 52695 BMRB 53230 'Tau 297-441 delta' 52695 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52695 _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 . . . . 52695 1 2 Jane Wagstaff . L. . . 52695 1 3 Taxiarchis Katinelos . . . . 52695 1 4 Stefan Freund . M.V. . . 52695 1 5 Michel Goedert . . . . 52695 1 6 Sjors Scheres . H.W. . . 52695 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52695 _Assembly.ID 1 _Assembly.Name 'Tau 297-441 PAD12' _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 PAD12' 1 $entity_1 . . yes native no no . . . 52695 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52695 _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 TFRENAKAKTDHGAEIVYKD PVVDGDDDPRHLSNVSSTGS IDMVDSPQLATLADEVSASL AKQGL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residue 1 of 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 . 52695 1 2 . LYS . 52695 1 3 . HIS . 52695 1 4 . VAL . 52695 1 5 . PRO . 52695 1 6 . GLY . 52695 1 7 . GLY . 52695 1 8 . GLY . 52695 1 9 . SER . 52695 1 10 . VAL . 52695 1 11 . GLN . 52695 1 12 . ILE . 52695 1 13 . VAL . 52695 1 14 . TYR . 52695 1 15 . LYS . 52695 1 16 . PRO . 52695 1 17 . VAL . 52695 1 18 . ASP . 52695 1 19 . LEU . 52695 1 20 . SER . 52695 1 21 . LYS . 52695 1 22 . VAL . 52695 1 23 . THR . 52695 1 24 . SER . 52695 1 25 . LYS . 52695 1 26 . CYS . 52695 1 27 . GLY . 52695 1 28 . SER . 52695 1 29 . LEU . 52695 1 30 . GLY . 52695 1 31 . ASN . 52695 1 32 . ILE . 52695 1 33 . HIS . 52695 1 34 . HIS . 52695 1 35 . LYS . 52695 1 36 . PRO . 52695 1 37 . GLY . 52695 1 38 . GLY . 52695 1 39 . GLY . 52695 1 40 . GLN . 52695 1 41 . VAL . 52695 1 42 . GLU . 52695 1 43 . VAL . 52695 1 44 . LYS . 52695 1 45 . SER . 52695 1 46 . GLU . 52695 1 47 . LYS . 52695 1 48 . LEU . 52695 1 49 . ASP . 52695 1 50 . PHE . 52695 1 51 . LYS . 52695 1 52 . ASP . 52695 1 53 . ARG . 52695 1 54 . VAL . 52695 1 55 . GLN . 52695 1 56 . SER . 52695 1 57 . LYS . 52695 1 58 . ILE . 52695 1 59 . GLY . 52695 1 60 . SER . 52695 1 61 . LEU . 52695 1 62 . ASP . 52695 1 63 . ASN . 52695 1 64 . ILE . 52695 1 65 . THR . 52695 1 66 . HIS . 52695 1 67 . VAL . 52695 1 68 . PRO . 52695 1 69 . GLY . 52695 1 70 . GLY . 52695 1 71 . GLY . 52695 1 72 . ASN . 52695 1 73 . LYS . 52695 1 74 . LYS . 52695 1 75 . ILE . 52695 1 76 . GLU . 52695 1 77 . THR . 52695 1 78 . HIS . 52695 1 79 . LYS . 52695 1 80 . LEU . 52695 1 81 . THR . 52695 1 82 . PHE . 52695 1 83 . ARG . 52695 1 84 . GLU . 52695 1 85 . ASN . 52695 1 86 . ALA . 52695 1 87 . LYS . 52695 1 88 . ALA . 52695 1 89 . LYS . 52695 1 90 . THR . 52695 1 91 . ASP . 52695 1 92 . HIS . 52695 1 93 . GLY . 52695 1 94 . ALA . 52695 1 95 . GLU . 52695 1 96 . ILE . 52695 1 97 . VAL . 52695 1 98 . TYR . 52695 1 99 . LYS . 52695 1 100 . ASP . 52695 1 101 . PRO . 52695 1 102 . VAL . 52695 1 103 . VAL . 52695 1 104 . ASP . 52695 1 105 . GLY . 52695 1 106 . ASP . 52695 1 107 . ASP . 52695 1 108 . ASP . 52695 1 109 . PRO . 52695 1 110 . ARG . 52695 1 111 . HIS . 52695 1 112 . LEU . 52695 1 113 . SER . 52695 1 114 . ASN . 52695 1 115 . VAL . 52695 1 116 . SER . 52695 1 117 . SER . 52695 1 118 . THR . 52695 1 119 . GLY . 52695 1 120 . SER . 52695 1 121 . ILE . 52695 1 122 . ASP . 52695 1 123 . MET . 52695 1 124 . VAL . 52695 1 125 . ASP . 52695 1 126 . SER . 52695 1 127 . PRO . 52695 1 128 . GLN . 52695 1 129 . LEU . 52695 1 130 . ALA . 52695 1 131 . THR . 52695 1 132 . LEU . 52695 1 133 . ALA . 52695 1 134 . ASP . 52695 1 135 . GLU . 52695 1 136 . VAL . 52695 1 137 . SER . 52695 1 138 . ALA . 52695 1 139 . SER . 52695 1 140 . LEU . 52695 1 141 . ALA . 52695 1 142 . LYS . 52695 1 143 . GLN . 52695 1 144 . GLY . 52695 1 145 . LEU . 52695 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 52695 1 . LYS 2 2 52695 1 . HIS 3 3 52695 1 . VAL 4 4 52695 1 . PRO 5 5 52695 1 . GLY 6 6 52695 1 . GLY 7 7 52695 1 . GLY 8 8 52695 1 . SER 9 9 52695 1 . VAL 10 10 52695 1 . GLN 11 11 52695 1 . ILE 12 12 52695 1 . VAL 13 13 52695 1 . TYR 14 14 52695 1 . LYS 15 15 52695 1 . PRO 16 16 52695 1 . VAL 17 17 52695 1 . ASP 18 18 52695 1 . LEU 19 19 52695 1 . SER 20 20 52695 1 . LYS 21 21 52695 1 . VAL 22 22 52695 1 . THR 23 23 52695 1 . SER 24 24 52695 1 . LYS 25 25 52695 1 . CYS 26 26 52695 1 . GLY 27 27 52695 1 . SER 28 28 52695 1 . LEU 29 29 52695 1 . GLY 30 30 52695 1 . ASN 31 31 52695 1 . ILE 32 32 52695 1 . HIS 33 33 52695 1 . HIS 34 34 52695 1 . LYS 35 35 52695 1 . PRO 36 36 52695 1 . GLY 37 37 52695 1 . GLY 38 38 52695 1 . GLY 39 39 52695 1 . GLN 40 40 52695 1 . VAL 41 41 52695 1 . GLU 42 42 52695 1 . VAL 43 43 52695 1 . LYS 44 44 52695 1 . SER 45 45 52695 1 . GLU 46 46 52695 1 . LYS 47 47 52695 1 . LEU 48 48 52695 1 . ASP 49 49 52695 1 . PHE 50 50 52695 1 . LYS 51 51 52695 1 . ASP 52 52 52695 1 . ARG 53 53 52695 1 . VAL 54 54 52695 1 . GLN 55 55 52695 1 . SER 56 56 52695 1 . LYS 57 57 52695 1 . ILE 58 58 52695 1 . GLY 59 59 52695 1 . SER 60 60 52695 1 . LEU 61 61 52695 1 . ASP 62 62 52695 1 . ASN 63 63 52695 1 . ILE 64 64 52695 1 . THR 65 65 52695 1 . HIS 66 66 52695 1 . VAL 67 67 52695 1 . PRO 68 68 52695 1 . GLY 69 69 52695 1 . GLY 70 70 52695 1 . GLY 71 71 52695 1 . ASN 72 72 52695 1 . LYS 73 73 52695 1 . LYS 74 74 52695 1 . ILE 75 75 52695 1 . GLU 76 76 52695 1 . THR 77 77 52695 1 . HIS 78 78 52695 1 . LYS 79 79 52695 1 . LEU 80 80 52695 1 . THR 81 81 52695 1 . PHE 82 82 52695 1 . ARG 83 83 52695 1 . GLU 84 84 52695 1 . ASN 85 85 52695 1 . ALA 86 86 52695 1 . LYS 87 87 52695 1 . ALA 88 88 52695 1 . LYS 89 89 52695 1 . THR 90 90 52695 1 . ASP 91 91 52695 1 . HIS 92 92 52695 1 . GLY 93 93 52695 1 . ALA 94 94 52695 1 . GLU 95 95 52695 1 . ILE 96 96 52695 1 . VAL 97 97 52695 1 . TYR 98 98 52695 1 . LYS 99 99 52695 1 . ASP 100 100 52695 1 . PRO 101 101 52695 1 . VAL 102 102 52695 1 . VAL 103 103 52695 1 . ASP 104 104 52695 1 . GLY 105 105 52695 1 . ASP 106 106 52695 1 . ASP 107 107 52695 1 . ASP 108 108 52695 1 . PRO 109 109 52695 1 . ARG 110 110 52695 1 . HIS 111 111 52695 1 . LEU 112 112 52695 1 . SER 113 113 52695 1 . ASN 114 114 52695 1 . VAL 115 115 52695 1 . SER 116 116 52695 1 . SER 117 117 52695 1 . THR 118 118 52695 1 . GLY 119 119 52695 1 . SER 120 120 52695 1 . ILE 121 121 52695 1 . ASP 122 122 52695 1 . MET 123 123 52695 1 . VAL 124 124 52695 1 . ASP 125 125 52695 1 . SER 126 126 52695 1 . PRO 127 127 52695 1 . GLN 128 128 52695 1 . LEU 129 129 52695 1 . ALA 130 130 52695 1 . THR 131 131 52695 1 . LEU 132 132 52695 1 . ALA 133 133 52695 1 . ASP 134 134 52695 1 . GLU 135 135 52695 1 . VAL 136 136 52695 1 . SER 137 137 52695 1 . ALA 138 138 52695 1 . SER 139 139 52695 1 . LEU 140 140 52695 1 . ALA 141 141 52695 1 . LYS 142 142 52695 1 . GLN 143 143 52695 1 . GLY 144 144 52695 1 . LEU 145 145 52695 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 52695 _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 . . . . . . . . . . . . . 52695 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 52695 _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 . . . 52695 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52695 _Sample.ID 1 _Sample.Name '15N-13C Tau297-441 PAD12' _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 PAD12' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 52695 1 2 D2O '[U-100% 15N]' . . . . . . 5 . . % . . . . 52695 1 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 52695 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52695 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 52695 _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 52695 1 pressure 1 . atm 52695 1 temperature 278 . K 52695 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52695 _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 . 52695 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52695 _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' . 52695 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52695 _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 . 52695 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52695 _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' . 52695 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 52695 _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 52695 _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 . . . . . . . . . . . . . . . . . 52695 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52695 1 3 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52695 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52695 1 5 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52695 1 6 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52695 1 7 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52695 1 8 '3D HNCOCANNH' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52695 1 9 '3D C_HCACON' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52695 1 10 '3D C_HCANCO' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52695 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_PAD12_HSQC.zip . 'Time-domain (raw spectral data)' . . 52695 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 52695 _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 . . . . . 52695 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52695 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329188 . . . . . 52695 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 52695 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name tau-297-441_PAD12_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' . . . 52695 1 2 '3D HNCO' . . . 52695 1 3 '3D CBCA(CO)NH' . . . 52695 1 4 '3D HNCACB' . . . 52695 1 5 '3D HNCA' . . . 52695 1 6 '3D HN(CO)CA' . . . 52695 1 7 '3D HN(CA)CO' . . . 52695 1 8 '3D HNCOCANNH' . . . 52695 1 9 '3D C_HCACON' . . . 52695 1 10 '3D C_HCANCO' . . . 52695 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 . . 52695 1 4 $software_4 . . 52695 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 CA C 13 61.211 0.000 . . . . . . . 1 I CA . 52695 1 2 . 1 . 1 1 1 ILE CB C 13 38.763 0.000 . . . . . . . 1 I CB . 52695 1 3 . 1 . 1 2 2 LYS H H 1 8.287 0.000 . . . . . . . 2 K HN . 52695 1 4 . 1 . 1 2 2 LYS CA C 13 56.165 0.020 . . . . . . . 2 K CA . 52695 1 5 . 1 . 1 2 2 LYS CB C 13 33.400 0.015 . . . . . . . 2 K CB . 52695 1 6 . 1 . 1 2 2 LYS N N 15 126.360 0.000 . . . . . . . 2 K N . 52695 1 7 . 1 . 1 3 3 HIS H H 1 8.269 0.000 . . . . . . . 3 H HN . 52695 1 8 . 1 . 1 3 3 HIS CA C 13 56.472 0.014 . . . . . . . 3 H CA . 52695 1 9 . 1 . 1 3 3 HIS CB C 13 31.163 0.007 . . . . . . . 3 H CB . 52695 1 10 . 1 . 1 3 3 HIS N N 15 122.703 0.000 . . . . . . . 3 H N . 52695 1 11 . 1 . 1 4 4 VAL H H 1 8.019 0.000 . . . . . . . 4 V HN . 52695 1 12 . 1 . 1 4 4 VAL CA C 13 59.673 0.009 . . . . . . . 4 V CA . 52695 1 13 . 1 . 1 4 4 VAL CB C 13 32.889 0.044 . . . . . . . 4 V CB . 52695 1 14 . 1 . 1 4 4 VAL N N 15 124.736 0.000 . . . . . . . 4 V N . 52695 1 15 . 1 . 1 5 5 PRO N N 15 139.433 0.000 . . . . . . . 5 P N . 52695 1 16 . 1 . 1 7 7 GLY CA C 13 45.447 0.000 . . . . . . . 7 G CA . 52695 1 17 . 1 . 1 8 8 GLY H H 1 8.217 0.000 . . . . . . . 8 G HN . 52695 1 18 . 1 . 1 8 8 GLY CA C 13 45.352 0.123 . . . . . . . 8 G CA . 52695 1 19 . 1 . 1 8 8 GLY N N 15 108.750 0.000 . . . . . . . 8 G N . 52695 1 20 . 1 . 1 9 9 SER H H 1 8.096 0.000 . . . . . . . 9 S HN . 52695 1 21 . 1 . 1 9 9 SER CA C 13 58.445 0.027 . . . . . . . 9 S CA . 52695 1 22 . 1 . 1 9 9 SER CB C 13 64.013 0.008 . . . . . . . 9 S CB . 52695 1 23 . 1 . 1 9 9 SER N N 15 115.528 0.000 . . . . . . . 9 S N . 52695 1 24 . 1 . 1 10 10 VAL H H 1 8.033 0.000 . . . . . . . 10 V HN . 52695 1 25 . 1 . 1 10 10 VAL CA C 13 62.341 0.007 . . . . . . . 10 V CA . 52695 1 26 . 1 . 1 10 10 VAL CB C 13 32.886 0.032 . . . . . . . 10 V CB . 52695 1 27 . 1 . 1 10 10 VAL N N 15 121.792 0.000 . . . . . . . 10 V N . 52695 1 28 . 1 . 1 11 11 GLN H H 1 8.297 0.000 . . . . . . . 11 Q HN . 52695 1 29 . 1 . 1 11 11 GLN CA C 13 55.637 0.000 . . . . . . . 11 Q CA . 52695 1 30 . 1 . 1 11 11 GLN CB C 13 29.666 0.054 . . . . . . . 11 Q CB . 52695 1 31 . 1 . 1 11 11 GLN N N 15 124.797 0.000 . . . . . . . 11 Q N . 52695 1 32 . 1 . 1 12 12 ILE H H 1 8.142 0.000 . . . . . . . 12 I HN . 52695 1 33 . 1 . 1 12 12 ILE CA C 13 61.122 0.007 . . . . . . . 12 I CA . 52695 1 34 . 1 . 1 12 12 ILE CB C 13 38.709 0.039 . . . . . . . 12 I CB . 52695 1 35 . 1 . 1 12 12 ILE N N 15 124.272 0.000 . . . . . . . 12 I N . 52695 1 36 . 1 . 1 13 13 VAL H H 1 8.063 0.000 . . . . . . . 13 V HN . 52695 1 37 . 1 . 1 13 13 VAL CA C 13 62.047 0.000 . . . . . . . 13 V CA . 52695 1 38 . 1 . 1 13 13 VAL CB C 13 32.995 0.062 . . . . . . . 13 V CB . 52695 1 39 . 1 . 1 13 13 VAL N N 15 125.804 0.000 . . . . . . . 13 V N . 52695 1 40 . 1 . 1 14 14 TYR H H 1 8.311 0.000 . . . . . . . 14 Y HN . 52695 1 41 . 1 . 1 14 14 TYR CA C 13 58.061 0.041 . . . . . . . 14 Y CA . 52695 1 42 . 1 . 1 14 14 TYR CB C 13 39.114 0.024 . . . . . . . 14 Y CB . 52695 1 43 . 1 . 1 14 14 TYR N N 15 126.243 0.000 . . . . . . . 14 Y N . 52695 1 44 . 1 . 1 15 15 LYS H H 1 8.023 0.000 . . . . . . . 15 K HN . 52695 1 45 . 1 . 1 15 15 LYS CA C 13 53.749 0.016 . . . . . . . 15 K CA . 52695 1 46 . 1 . 1 15 15 LYS CB C 13 33.070 0.018 . . . . . . . 15 K CB . 52695 1 47 . 1 . 1 15 15 LYS N N 15 125.960 0.000 . . . . . . . 15 K N . 52695 1 48 . 1 . 1 16 16 PRO CA C 13 63.060 0.000 . . . . . . . 16 P CA . 52695 1 49 . 1 . 1 16 16 PRO CB C 13 32.386 0.000 . . . . . . . 16 P CB . 52695 1 50 . 1 . 1 16 16 PRO N N 15 136.552 0.000 . . . . . . . 16 P N . 52695 1 51 . 1 . 1 17 17 VAL H H 1 8.046 0.000 . . . . . . . 17 V HN . 52695 1 52 . 1 . 1 17 17 VAL CA C 13 62.519 0.007 . . . . . . . 17 V CA . 52695 1 53 . 1 . 1 17 17 VAL CB C 13 33.010 0.000 . . . . . . . 17 V CB . 52695 1 54 . 1 . 1 17 17 VAL N N 15 120.614 0.000 . . . . . . . 17 V N . 52695 1 55 . 1 . 1 18 18 ASP H H 1 8.245 0.000 . . . . . . . 18 D HN . 52695 1 56 . 1 . 1 18 18 ASP CA C 13 53.685 0.021 . . . . . . . 18 D CA . 52695 1 57 . 1 . 1 18 18 ASP CB C 13 40.977 0.031 . . . . . . . 18 D CB . 52695 1 58 . 1 . 1 18 18 ASP N N 15 124.309 0.000 . . . . . . . 18 D N . 52695 1 59 . 1 . 1 19 19 LEU H H 1 8.396 0.000 . . . . . . . 19 L HN . 52695 1 60 . 1 . 1 19 19 LEU CA C 13 55.699 0.007 . . . . . . . 19 L CA . 52695 1 61 . 1 . 1 19 19 LEU CB C 13 41.780 0.039 . . . . . . . 19 L CB . 52695 1 62 . 1 . 1 19 19 LEU N N 15 125.296 0.000 . . . . . . . 19 L N . 52695 1 63 . 1 . 1 20 20 SER H H 1 8.249 0.000 . . . . . . . 20 S HN . 52695 1 64 . 1 . 1 20 20 SER CA C 13 59.883 0.014 . . . . . . . 20 S CA . 52695 1 65 . 1 . 1 20 20 SER CB C 13 63.593 0.054 . . . . . . . 20 S CB . 52695 1 66 . 1 . 1 20 20 SER N N 15 115.977 0.000 . . . . . . . 20 S N . 52695 1 67 . 1 . 1 21 21 LYS H H 1 7.768 0.000 . . . . . . . 21 K HN . 52695 1 68 . 1 . 1 21 21 LYS CA C 13 56.261 0.035 . . . . . . . 21 K CA . 52695 1 69 . 1 . 1 21 21 LYS CB C 13 32.963 0.047 . . . . . . . 21 K CB . 52695 1 70 . 1 . 1 21 21 LYS N N 15 121.902 0.000 . . . . . . . 21 K N . 52695 1 71 . 1 . 1 22 22 VAL H H 1 7.762 0.000 . . . . . . . 22 V HN . 52695 1 72 . 1 . 1 22 22 VAL CA C 13 62.759 0.027 . . . . . . . 22 V CA . 52695 1 73 . 1 . 1 22 22 VAL CB C 13 32.753 0.039 . . . . . . . 22 V CB . 52695 1 74 . 1 . 1 22 22 VAL N N 15 120.931 0.000 . . . . . . . 22 V N . 52695 1 75 . 1 . 1 23 23 THR H H 1 8.103 0.000 . . . . . . . 23 T HN . 52695 1 76 . 1 . 1 23 23 THR CA C 13 61.938 0.027 . . . . . . . 23 T CA . 52695 1 77 . 1 . 1 23 23 THR CB C 13 70.001 0.117 . . . . . . . 23 T CB . 52695 1 78 . 1 . 1 23 23 THR N N 15 117.998 0.000 . . . . . . . 23 T N . 52695 1 79 . 1 . 1 24 24 SER H H 1 8.171 0.000 . . . . . . . 24 S HN . 52695 1 80 . 1 . 1 24 24 SER CA C 13 58.513 0.000 . . . . . . . 24 S CA . 52695 1 81 . 1 . 1 24 24 SER CB C 13 63.897 0.000 . . . . . . . 24 S CB . 52695 1 82 . 1 . 1 24 24 SER N N 15 118.350 0.000 . . . . . . . 24 S N . 52695 1 83 . 1 . 1 25 25 LYS H H 1 8.311 0.000 . . . . . . . 25 K HN . 52695 1 84 . 1 . 1 25 25 LYS CA C 13 56.582 0.000 . . . . . . . 25 K CA . 52695 1 85 . 1 . 1 25 25 LYS N N 15 123.406 0.000 . . . . . . . 25 K N . 52695 1 86 . 1 . 1 26 26 CYS CA C 13 59.171 0.000 . . . . . . . 26 C CA . 52695 1 87 . 1 . 1 26 26 CYS CB C 13 28.255 0.000 . . . . . . . 26 C CB . 52695 1 88 . 1 . 1 27 27 GLY H H 1 8.317 0.000 . . . . . . . 27 G HN . 52695 1 89 . 1 . 1 27 27 GLY CA C 13 45.516 0.014 . . . . . . . 27 G CA . 52695 1 90 . 1 . 1 27 27 GLY N N 15 111.627 0.000 . . . . . . . 27 G N . 52695 1 91 . 1 . 1 28 28 SER H H 1 8.167 0.000 . . . . . . . 28 S HN . 52695 1 92 . 1 . 1 28 28 SER CA C 13 58.719 0.041 . . . . . . . 28 S CA . 52695 1 93 . 1 . 1 28 28 SER CB C 13 63.850 0.047 . . . . . . . 28 S CB . 52695 1 94 . 1 . 1 28 28 SER N N 15 115.988 0.000 . . . . . . . 28 S N . 52695 1 95 . 1 . 1 29 29 LEU H H 1 8.194 0.000 . . . . . . . 29 L HN . 52695 1 96 . 1 . 1 29 29 LEU CB C 13 42.240 0.000 . . . . . . . 29 L CB . 52695 1 97 . 1 . 1 29 29 LEU N N 15 123.649 0.000 . . . . . . . 29 L N . 52695 1 98 . 1 . 1 30 30 GLY H H 1 8.154 0.000 . . . . . . . 30 G HN . 52695 1 99 . 1 . 1 30 30 GLY CA C 13 45.413 0.007 . . . . . . . 30 G CA . 52695 1 100 . 1 . 1 30 30 GLY N N 15 108.670 0.000 . . . . . . . 30 G N . 52695 1 101 . 1 . 1 31 31 ASN H H 1 8.093 0.000 . . . . . . . 31 N HN . 52695 1 102 . 1 . 1 31 31 ASN CA C 13 53.302 0.075 . . . . . . . 31 N CA . 52695 1 103 . 1 . 1 31 31 ASN CB C 13 38.935 0.000 . . . . . . . 31 N CB . 52695 1 104 . 1 . 1 31 31 ASN N N 15 118.452 0.000 . . . . . . . 31 N N . 52695 1 105 . 1 . 1 32 32 ILE H H 1 7.845 0.000 . . . . . . . 32 I HN . 52695 1 106 . 1 . 1 32 32 ILE CA C 13 61.636 0.014 . . . . . . . 32 I CA . 52695 1 107 . 1 . 1 32 32 ILE CB C 13 38.483 0.078 . . . . . . . 32 I CB . 52695 1 108 . 1 . 1 32 32 ILE N N 15 120.385 0.000 . . . . . . . 32 I N . 52695 1 109 . 1 . 1 33 33 HIS H H 1 8.141 0.000 . . . . . . . 33 H HN . 52695 1 110 . 1 . 1 33 33 HIS CA C 13 56.075 0.041 . . . . . . . 33 H CA . 52695 1 111 . 1 . 1 33 33 HIS CB C 13 30.991 0.023 . . . . . . . 33 H CB . 52695 1 112 . 1 . 1 33 33 HIS N N 15 122.802 0.000 . . . . . . . 33 H N . 52695 1 113 . 1 . 1 34 34 HIS H H 1 7.980 0.000 . . . . . . . 34 H HN . 52695 1 114 . 1 . 1 34 34 HIS CA C 13 56.239 0.014 . . . . . . . 34 H CA . 52695 1 115 . 1 . 1 34 34 HIS CB C 13 31.170 0.000 . . . . . . . 34 H CB . 52695 1 116 . 1 . 1 34 34 HIS N N 15 121.382 0.000 . . . . . . . 34 H N . 52695 1 117 . 1 . 1 35 35 LYS H H 1 8.192 0.000 . . . . . . . 35 K HN . 52695 1 118 . 1 . 1 35 35 LYS CA C 13 54.234 0.104 . . . . . . . 35 K CA . 52695 1 119 . 1 . 1 35 35 LYS CB C 13 32.803 0.042 . . . . . . . 35 K CB . 52695 1 120 . 1 . 1 35 35 LYS N N 15 124.568 0.000 . . . . . . . 35 K N . 52695 1 121 . 1 . 1 36 36 PRO CA C 13 63.704 0.000 . . . . . . . 36 P CA . 52695 1 122 . 1 . 1 36 36 PRO CB C 13 32.215 0.000 . . . . . . . 36 P CB . 52695 1 123 . 1 . 1 36 36 PRO N N 15 137.352 0.000 . . . . . . . 36 P N . 52695 1 124 . 1 . 1 37 37 GLY H H 1 8.536 0.000 . . . . . . . 37 G HN . 52695 1 125 . 1 . 1 37 37 GLY CA C 13 45.475 0.000 . . . . . . . 37 G CA . 52695 1 126 . 1 . 1 37 37 GLY N N 15 110.545 0.000 . . . . . . . 37 G N . 52695 1 127 . 1 . 1 38 38 GLY CA C 13 45.461 0.000 . . . . . . . 38 G CA . 52695 1 128 . 1 . 1 39 39 GLY H H 1 8.227 0.000 . . . . . . . 39 G HN . 52695 1 129 . 1 . 1 39 39 GLY CA C 13 45.303 0.103 . . . . . . . 39 G CA . 52695 1 130 . 1 . 1 39 39 GLY N N 15 108.701 0.000 . . . . . . . 39 G N . 52695 1 131 . 1 . 1 40 40 GLN H H 1 8.113 0.000 . . . . . . . 40 Q HN . 52695 1 132 . 1 . 1 40 40 GLN CA C 13 55.843 0.000 . . . . . . . 40 Q CA . 52695 1 133 . 1 . 1 40 40 GLN CB C 13 29.674 0.016 . . . . . . . 40 Q CB . 52695 1 134 . 1 . 1 40 40 GLN N N 15 119.717 0.000 . . . . . . . 40 Q N . 52695 1 135 . 1 . 1 41 41 VAL H H 1 8.072 0.000 . . . . . . . 41 V HN . 52695 1 136 . 1 . 1 41 41 VAL CA C 13 62.437 0.007 . . . . . . . 41 V CA . 52695 1 137 . 1 . 1 41 41 VAL CB C 13 32.924 0.039 . . . . . . . 41 V CB . 52695 1 138 . 1 . 1 41 41 VAL N N 15 121.790 0.000 . . . . . . . 41 V N . 52695 1 139 . 1 . 1 42 42 GLU H H 1 8.363 0.000 . . . . . . . 42 E HN . 52695 1 140 . 1 . 1 42 42 GLU CA C 13 56.397 0.007 . . . . . . . 42 E CA . 52695 1 141 . 1 . 1 42 42 GLU CB C 13 30.625 0.000 . . . . . . . 42 E CB . 52695 1 142 . 1 . 1 42 42 GLU N N 15 125.543 0.000 . . . . . . . 42 E N . 52695 1 143 . 1 . 1 43 43 VAL H H 1 8.212 0.000 . . . . . . . 43 V HN . 52695 1 144 . 1 . 1 43 43 VAL CA C 13 62.424 0.006 . . . . . . . 43 V CA . 52695 1 145 . 1 . 1 43 43 VAL CB C 13 32.823 0.047 . . . . . . . 43 V CB . 52695 1 146 . 1 . 1 43 43 VAL N N 15 123.508 0.000 . . . . . . . 43 V N . 52695 1 147 . 1 . 1 44 44 LYS H H 1 8.365 0.000 . . . . . . . 44 K HN . 52695 1 148 . 1 . 1 44 44 LYS CA C 13 56.336 0.000 . . . . . . . 44 K CA . 52695 1 149 . 1 . 1 44 44 LYS CB C 13 33.228 0.094 . . . . . . . 44 K CB . 52695 1 150 . 1 . 1 44 44 LYS N N 15 126.332 0.000 . . . . . . . 44 K N . 52695 1 151 . 1 . 1 45 45 SER H H 1 8.247 0.000 . . . . . . . 45 S HN . 52695 1 152 . 1 . 1 45 45 SER CA C 13 58.397 0.048 . . . . . . . 45 S CA . 52695 1 153 . 1 . 1 45 45 SER CB C 13 63.881 0.000 . . . . . . . 45 S CB . 52695 1 154 . 1 . 1 45 45 SER N N 15 117.675 0.000 . . . . . . . 45 S N . 52695 1 155 . 1 . 1 46 46 GLU H H 1 8.384 0.000 . . . . . . . 46 E HN . 52695 1 156 . 1 . 1 46 46 GLU CA C 13 56.665 0.013 . . . . . . . 46 E CA . 52695 1 157 . 1 . 1 46 46 GLU CB C 13 30.484 0.016 . . . . . . . 46 E CB . 52695 1 158 . 1 . 1 46 46 GLU N N 15 123.340 0.000 . . . . . . . 46 E N . 52695 1 159 . 1 . 1 47 47 LYS H H 1 8.175 0.000 . . . . . . . 47 K HN . 52695 1 160 . 1 . 1 47 47 LYS CA C 13 56.397 0.048 . . . . . . . 47 K CA . 52695 1 161 . 1 . 1 47 47 LYS CB C 13 32.924 0.039 . . . . . . . 47 K CB . 52695 1 162 . 1 . 1 47 47 LYS N N 15 122.240 0.000 . . . . . . . 47 K N . 52695 1 163 . 1 . 1 48 48 LEU H H 1 8.088 0.000 . . . . . . . 48 L HN . 52695 1 164 . 1 . 1 48 48 LEU CA C 13 55.123 0.007 . . . . . . . 48 L CA . 52695 1 165 . 1 . 1 48 48 LEU CB C 13 42.396 0.031 . . . . . . . 48 L CB . 52695 1 166 . 1 . 1 48 48 LEU N N 15 123.527 0.000 . . . . . . . 48 L N . 52695 1 167 . 1 . 1 49 49 ASP H H 1 8.157 0.000 . . . . . . . 49 D HN . 52695 1 168 . 1 . 1 49 49 ASP CA C 13 54.178 0.006 . . . . . . . 49 D CA . 52695 1 169 . 1 . 1 49 49 ASP CB C 13 41.390 0.039 . . . . . . . 49 D CB . 52695 1 170 . 1 . 1 49 49 ASP N N 15 121.112 0.000 . . . . . . . 49 D N . 52695 1 171 . 1 . 1 50 50 PHE H H 1 8.036 0.000 . . . . . . . 50 F HN . 52695 1 172 . 1 . 1 50 50 PHE CA C 13 58.588 0.007 . . . . . . . 50 F CA . 52695 1 173 . 1 . 1 50 50 PHE CB C 13 39.356 0.047 . . . . . . . 50 F CB . 52695 1 174 . 1 . 1 50 50 PHE N N 15 121.037 0.000 . . . . . . . 50 F N . 52695 1 175 . 1 . 1 51 51 LYS H H 1 8.048 0.000 . . . . . . . 51 K HN . 52695 1 176 . 1 . 1 51 51 LYS CA C 13 57.103 0.027 . . . . . . . 51 K CA . 52695 1 177 . 1 . 1 51 51 LYS CB C 13 32.838 0.032 . . . . . . . 51 K CB . 52695 1 178 . 1 . 1 51 51 LYS N N 15 121.701 0.000 . . . . . . . 51 K N . 52695 1 179 . 1 . 1 52 52 ASP H H 1 7.982 0.000 . . . . . . . 52 D HN . 52695 1 180 . 1 . 1 52 52 ASP CA C 13 54.692 0.014 . . . . . . . 52 D CA . 52695 1 181 . 1 . 1 52 52 ASP CB C 13 41.211 0.031 . . . . . . . 52 D CB . 52695 1 182 . 1 . 1 52 52 ASP N N 15 120.033 0.000 . . . . . . . 52 D N . 52695 1 183 . 1 . 1 53 53 ARG H H 1 7.874 0.000 . . . . . . . 53 R HN . 52695 1 184 . 1 . 1 53 53 ARG CA C 13 56.487 0.013 . . . . . . . 53 R CA . 52695 1 185 . 1 . 1 53 53 ARG CB C 13 30.867 0.007 . . . . . . . 53 R CB . 52695 1 186 . 1 . 1 53 53 ARG N N 15 120.803 0.000 . . . . . . . 53 R N . 52695 1 187 . 1 . 1 54 54 VAL H H 1 8.016 0.000 . . . . . . . 54 V HN . 52695 1 188 . 1 . 1 54 54 VAL CA C 13 62.951 0.041 . . . . . . . 54 V CA . 52695 1 189 . 1 . 1 54 54 VAL CB C 13 32.636 0.031 . . . . . . . 54 V CB . 52695 1 190 . 1 . 1 54 54 VAL N N 15 121.599 0.000 . . . . . . . 54 V N . 52695 1 191 . 1 . 1 55 55 GLN H H 1 8.342 0.000 . . . . . . . 55 Q HN . 52695 1 192 . 1 . 1 55 55 GLN CA C 13 56.061 0.028 . . . . . . . 55 Q CA . 52695 1 193 . 1 . 1 55 55 GLN CB C 13 29.611 0.000 . . . . . . . 55 Q CB . 52695 1 194 . 1 . 1 55 55 GLN N N 15 124.252 0.000 . . . . . . . 55 Q N . 52695 1 195 . 1 . 1 56 56 SER H H 1 8.209 0.000 . . . . . . . 56 S HN . 52695 1 196 . 1 . 1 56 56 SER CA C 13 58.698 0.048 . . . . . . . 56 S CA . 52695 1 197 . 1 . 1 56 56 SER CB C 13 63.772 0.047 . . . . . . . 56 S CB . 52695 1 198 . 1 . 1 56 56 SER N N 15 117.482 0.000 . . . . . . . 56 S N . 52695 1 199 . 1 . 1 57 57 LYS H H 1 8.229 0.000 . . . . . . . 57 K HN . 52695 1 200 . 1 . 1 57 57 LYS CA C 13 56.534 0.034 . . . . . . . 57 K CA . 52695 1 201 . 1 . 1 57 57 LYS CB C 13 33.041 0.000 . . . . . . . 57 K CB . 52695 1 202 . 1 . 1 57 57 LYS N N 15 123.301 0.000 . . . . . . . 57 K N . 52695 1 203 . 1 . 1 58 58 ILE H H 1 8.002 0.000 . . . . . . . 58 I HN . 52695 1 204 . 1 . 1 58 58 ILE CA C 13 61.732 0.000 . . . . . . . 58 I CA . 52695 1 205 . 1 . 1 58 58 ILE CB C 13 38.506 0.008 . . . . . . . 58 I CB . 52695 1 206 . 1 . 1 58 58 ILE N N 15 122.198 0.000 . . . . . . . 58 I N . 52695 1 207 . 1 . 1 59 59 GLY H H 1 8.375 0.000 . . . . . . . 59 G HN . 52695 1 208 . 1 . 1 59 59 GLY CA C 13 45.331 0.021 . . . . . . . 59 G CA . 52695 1 209 . 1 . 1 59 59 GLY N N 15 113.382 0.000 . . . . . . . 59 G N . 52695 1 210 . 1 . 1 60 60 SER H H 1 8.008 0.000 . . . . . . . 60 S HN . 52695 1 211 . 1 . 1 60 60 SER CA C 13 58.609 0.028 . . . . . . . 60 S CA . 52695 1 212 . 1 . 1 60 60 SER CB C 13 63.967 0.008 . . . . . . . 60 S CB . 52695 1 213 . 1 . 1 60 60 SER N N 15 115.434 0.000 . . . . . . . 60 S N . 52695 1 214 . 1 . 1 61 61 LEU H H 1 8.258 0.000 . . . . . . . 61 L HN . 52695 1 215 . 1 . 1 61 61 LEU CA C 13 55.377 0.014 . . . . . . . 61 L CA . 52695 1 216 . 1 . 1 61 61 LEU CB C 13 42.053 0.031 . . . . . . . 61 L CB . 52695 1 217 . 1 . 1 61 61 LEU N N 15 123.814 0.000 . . . . . . . 61 L N . 52695 1 218 . 1 . 1 62 62 ASP H H 1 8.017 0.000 . . . . . . . 62 D HN . 52695 1 219 . 1 . 1 62 62 ASP CA C 13 54.706 0.000 . . . . . . . 62 D CA . 52695 1 220 . 1 . 1 62 62 ASP CB C 13 41.172 0.055 . . . . . . . 62 D CB . 52695 1 221 . 1 . 1 62 62 ASP N N 15 119.975 0.000 . . . . . . . 62 D N . 52695 1 222 . 1 . 1 63 63 ASN H H 1 8.102 0.000 . . . . . . . 63 N HN . 52695 1 223 . 1 . 1 63 63 ASN CA C 13 53.418 0.000 . . . . . . . 63 N CA . 52695 1 224 . 1 . 1 63 63 ASN CB C 13 38.872 0.078 . . . . . . . 63 N CB . 52695 1 225 . 1 . 1 63 63 ASN N N 15 118.316 0.000 . . . . . . . 63 N N . 52695 1 226 . 1 . 1 64 64 ILE H H 1 7.886 0.000 . . . . . . . 64 I HN . 52695 1 227 . 1 . 1 64 64 ILE CA C 13 61.416 0.028 . . . . . . . 64 I CA . 52695 1 228 . 1 . 1 64 64 ILE CB C 13 38.662 0.133 . . . . . . . 64 I CB . 52695 1 229 . 1 . 1 64 64 ILE N N 15 120.632 0.000 . . . . . . . 64 I N . 52695 1 230 . 1 . 1 65 65 THR H H 1 8.091 0.000 . . . . . . . 65 T HN . 52695 1 231 . 1 . 1 65 65 THR CA C 13 62.232 0.007 . . . . . . . 65 T CA . 52695 1 232 . 1 . 1 65 65 THR CB C 13 69.790 0.125 . . . . . . . 65 T CB . 52695 1 233 . 1 . 1 65 65 THR N N 15 118.452 0.000 . . . . . . . 65 T N . 52695 1 234 . 1 . 1 66 66 HIS H H 1 8.175 0.000 . . . . . . . 66 H HN . 52695 1 235 . 1 . 1 66 66 HIS CA C 13 56.356 0.007 . . . . . . . 66 H CA . 52695 1 236 . 1 . 1 66 66 HIS CB C 13 31.084 0.008 . . . . . . . 66 H CB . 52695 1 237 . 1 . 1 66 66 HIS N N 15 123.222 0.000 . . . . . . . 66 H N . 52695 1 238 . 1 . 1 67 67 VAL H H 1 7.992 0.000 . . . . . . . 67 V HN . 52695 1 239 . 1 . 1 67 67 VAL CA C 13 59.781 0.020 . . . . . . . 67 V CA . 52695 1 240 . 1 . 1 67 67 VAL CB C 13 32.795 0.106 . . . . . . . 67 V CB . 52695 1 241 . 1 . 1 67 67 VAL N N 15 124.378 0.000 . . . . . . . 67 V N . 52695 1 242 . 1 . 1 68 68 PRO CA C 13 63.649 0.000 . . . . . . . 68 P CA . 52695 1 243 . 1 . 1 68 68 PRO CB C 13 32.199 0.000 . . . . . . . 68 P CB . 52695 1 244 . 1 . 1 68 68 PRO N N 15 139.751 0.000 . . . . . . . 68 P N . 52695 1 245 . 1 . 1 69 69 GLY H H 1 8.494 0.000 . . . . . . . 69 G HN . 52695 1 246 . 1 . 1 69 69 GLY CA C 13 45.461 0.000 . . . . . . . 69 G CA . 52695 1 247 . 1 . 1 69 69 GLY N N 15 110.186 0.000 . . . . . . . 69 G N . 52695 1 248 . 1 . 1 71 71 GLY CA C 13 45.338 0.000 . . . . . . . 71 G CA . 52695 1 249 . 1 . 1 72 72 ASN H H 1 8.203 0.000 . . . . . . . 72 N HN . 52695 1 250 . 1 . 1 72 72 ASN CA C 13 53.337 0.014 . . . . . . . 72 N CA . 52695 1 251 . 1 . 1 72 72 ASN CB C 13 38.934 0.062 . . . . . . . 72 N CB . 52695 1 252 . 1 . 1 72 72 ASN N N 15 118.389 0.000 . . . . . . . 72 N N . 52695 1 253 . 1 . 1 73 73 LYS H H 1 8.142 0.000 . . . . . . . 73 K HN . 52695 1 254 . 1 . 1 73 73 LYS CA C 13 56.507 0.007 . . . . . . . 73 K CA . 52695 1 255 . 1 . 1 73 73 LYS CB C 13 33.072 0.062 . . . . . . . 73 K CB . 52695 1 256 . 1 . 1 73 73 LYS N N 15 121.755 0.000 . . . . . . . 73 K N . 52695 1 257 . 1 . 1 74 74 LYS H H 1 8.201 0.000 . . . . . . . 74 K HN . 52695 1 258 . 1 . 1 74 74 LYS CA C 13 56.575 0.020 . . . . . . . 74 K CA . 52695 1 259 . 1 . 1 74 74 LYS CB C 13 32.971 0.008 . . . . . . . 74 K CB . 52695 1 260 . 1 . 1 74 74 LYS N N 15 123.176 0.000 . . . . . . . 74 K N . 52695 1 261 . 1 . 1 75 75 ILE H H 1 8.073 0.000 . . . . . . . 75 I HN . 52695 1 262 . 1 . 1 75 75 ILE CA C 13 61.143 0.000 . . . . . . . 75 I CA . 52695 1 263 . 1 . 1 75 75 ILE CB C 13 38.646 0.039 . . . . . . . 75 I CB . 52695 1 264 . 1 . 1 75 75 ILE N N 15 123.255 0.000 . . . . . . . 75 I N . 52695 1 265 . 1 . 1 76 76 GLU H H 1 8.401 0.000 . . . . . . . 76 E HN . 52695 1 266 . 1 . 1 76 76 GLU CA C 13 56.452 0.007 . . . . . . . 76 E CA . 52695 1 267 . 1 . 1 76 76 GLU CB C 13 30.539 0.008 . . . . . . . 76 E CB . 52695 1 268 . 1 . 1 76 76 GLU N N 15 125.778 0.000 . . . . . . . 76 E N . 52695 1 269 . 1 . 1 77 77 THR H H 1 8.094 0.000 . . . . . . . 77 T HN . 52695 1 270 . 1 . 1 77 77 THR CA C 13 62.485 0.027 . . . . . . . 77 T CA . 52695 1 271 . 1 . 1 77 77 THR CB C 13 69.704 0.133 . . . . . . . 77 T CB . 52695 1 272 . 1 . 1 77 77 THR N N 15 115.725 0.000 . . . . . . . 77 T N . 52695 1 273 . 1 . 1 78 78 HIS H H 1 8.196 0.000 . . . . . . . 78 H HN . 52695 1 274 . 1 . 1 78 78 HIS CA C 13 56.644 0.007 . . . . . . . 78 H CA . 52695 1 275 . 1 . 1 78 78 HIS CB C 13 30.898 0.039 . . . . . . . 78 H CB . 52695 1 276 . 1 . 1 78 78 HIS N N 15 121.741 0.000 . . . . . . . 78 H N . 52695 1 277 . 1 . 1 79 79 LYS H H 1 8.042 0.000 . . . . . . . 79 K HN . 52695 1 278 . 1 . 1 79 79 LYS CA C 13 56.589 0.062 . . . . . . . 79 K CA . 52695 1 279 . 1 . 1 79 79 LYS CB C 13 33.088 0.031 . . . . . . . 79 K CB . 52695 1 280 . 1 . 1 79 79 LYS N N 15 122.380 0.000 . . . . . . . 79 K N . 52695 1 281 . 1 . 1 80 80 LEU H H 1 8.137 0.000 . . . . . . . 80 L HN . 52695 1 282 . 1 . 1 80 80 LEU CA C 13 55.411 0.007 . . . . . . . 80 L CA . 52695 1 283 . 1 . 1 80 80 LEU CB C 13 42.373 0.054 . . . . . . . 80 L CB . 52695 1 284 . 1 . 1 80 80 LEU N N 15 123.151 0.000 . . . . . . . 80 L N . 52695 1 285 . 1 . 1 81 81 THR H H 1 7.900 0.000 . . . . . . . 81 T HN . 52695 1 286 . 1 . 1 81 81 THR CA C 13 61.985 0.034 . . . . . . . 81 T CA . 52695 1 287 . 1 . 1 81 81 THR CB C 13 70.110 0.008 . . . . . . . 81 T CB . 52695 1 288 . 1 . 1 81 81 THR N N 15 114.611 0.000 . . . . . . . 81 T N . 52695 1 289 . 1 . 1 82 82 PHE H H 1 8.121 0.000 . . . . . . . 82 F HN . 52695 1 290 . 1 . 1 82 82 PHE CA C 13 58.288 0.020 . . . . . . . 82 F CA . 52695 1 291 . 1 . 1 82 82 PHE CB C 13 39.644 0.039 . . . . . . . 82 F CB . 52695 1 292 . 1 . 1 82 82 PHE N N 15 122.597 0.000 . . . . . . . 82 F N . 52695 1 293 . 1 . 1 83 83 ARG H H 1 8.010 0.000 . . . . . . . 83 R HN . 52695 1 294 . 1 . 1 83 83 ARG CA C 13 56.219 0.021 . . . . . . . 83 R CA . 52695 1 295 . 1 . 1 83 83 ARG CB C 13 31.108 0.016 . . . . . . . 83 R CB . 52695 1 296 . 1 . 1 83 83 ARG N N 15 122.955 0.000 . . . . . . . 83 R N . 52695 1 297 . 1 . 1 84 84 GLU H H 1 8.217 0.000 . . . . . . . 84 E HN . 52695 1 298 . 1 . 1 84 84 GLU CA C 13 57.000 0.007 . . . . . . . 84 E CA . 52695 1 299 . 1 . 1 84 84 GLU CB C 13 30.328 0.032 . . . . . . . 84 E CB . 52695 1 300 . 1 . 1 84 84 GLU N N 15 121.954 0.000 . . . . . . . 84 E N . 52695 1 301 . 1 . 1 85 85 ASN H H 1 8.317 0.000 . . . . . . . 85 N HN . 52695 1 302 . 1 . 1 85 85 ASN CA C 13 53.487 0.014 . . . . . . . 85 N CA . 52695 1 303 . 1 . 1 85 85 ASN CB C 13 38.864 0.008 . . . . . . . 85 N CB . 52695 1 304 . 1 . 1 85 85 ASN N N 15 119.585 0.000 . . . . . . . 85 N N . 52695 1 305 . 1 . 1 86 86 ALA H H 1 8.062 0.000 . . . . . . . 86 A HN . 52695 1 306 . 1 . 1 86 86 ALA CA C 13 53.062 0.027 . . . . . . . 86 A CA . 52695 1 307 . 1 . 1 86 86 ALA CB C 13 19.212 0.063 . . . . . . . 86 A CB . 52695 1 308 . 1 . 1 86 86 ALA N N 15 124.187 0.000 . . . . . . . 86 A N . 52695 1 309 . 1 . 1 87 87 LYS H H 1 8.023 0.000 . . . . . . . 87 K HN . 52695 1 310 . 1 . 1 87 87 LYS CA C 13 56.431 0.000 . . . . . . . 87 K CA . 52695 1 311 . 1 . 1 87 87 LYS CB C 13 33.064 0.024 . . . . . . . 87 K CB . 52695 1 312 . 1 . 1 87 87 LYS N N 15 120.079 0.000 . . . . . . . 87 K N . 52695 1 313 . 1 . 1 88 88 ALA H H 1 8.042 0.000 . . . . . . . 88 A HN . 52695 1 314 . 1 . 1 88 88 ALA CA C 13 52.630 0.020 . . . . . . . 88 A CA . 52695 1 315 . 1 . 1 88 88 ALA CB C 13 19.383 0.000 . . . . . . . 88 A CB . 52695 1 316 . 1 . 1 88 88 ALA N N 15 124.890 0.000 . . . . . . . 88 A N . 52695 1 317 . 1 . 1 89 89 LYS H H 1 8.166 0.000 . . . . . . . 89 K HN . 52695 1 318 . 1 . 1 89 89 LYS CA C 13 56.534 0.007 . . . . . . . 89 K CA . 52695 1 319 . 1 . 1 89 89 LYS CB C 13 33.135 0.015 . . . . . . . 89 K CB . 52695 1 320 . 1 . 1 89 89 LYS N N 15 120.789 0.000 . . . . . . . 89 K N . 52695 1 321 . 1 . 1 90 90 THR H H 1 8.011 0.000 . . . . . . . 90 T HN . 52695 1 322 . 1 . 1 90 90 THR CA C 13 61.828 0.069 . . . . . . . 90 T CA . 52695 1 323 . 1 . 1 90 90 THR CB C 13 70.008 0.032 . . . . . . . 90 T CB . 52695 1 324 . 1 . 1 90 90 THR N N 15 114.929 0.000 . . . . . . . 90 T N . 52695 1 325 . 1 . 1 91 91 ASP H H 1 8.183 0.000 . . . . . . . 91 D HN . 52695 1 326 . 1 . 1 91 91 ASP CA C 13 54.227 0.042 . . . . . . . 91 D CA . 52695 1 327 . 1 . 1 91 91 ASP CB C 13 41.172 0.070 . . . . . . . 91 D CB . 52695 1 328 . 1 . 1 91 91 ASP N N 15 122.580 0.000 . . . . . . . 91 D N . 52695 1 329 . 1 . 1 92 92 HIS H H 1 8.162 0.000 . . . . . . . 92 H HN . 52695 1 330 . 1 . 1 92 92 HIS CA C 13 56.698 0.007 . . . . . . . 92 H CA . 52695 1 331 . 1 . 1 92 92 HIS CB C 13 30.407 0.031 . . . . . . . 92 H CB . 52695 1 332 . 1 . 1 92 92 HIS N N 15 120.354 0.000 . . . . . . . 92 H N . 52695 1 333 . 1 . 1 93 93 GLY H H 1 8.284 0.000 . . . . . . . 93 G HN . 52695 1 334 . 1 . 1 93 93 GLY CA C 13 45.537 0.006 . . . . . . . 93 G CA . 52695 1 335 . 1 . 1 93 93 GLY N N 15 109.933 0.000 . . . . . . . 93 G N . 52695 1 336 . 1 . 1 94 94 ALA H H 1 7.927 0.000 . . . . . . . 94 A HN . 52695 1 337 . 1 . 1 94 94 ALA CA C 13 52.459 0.013 . . . . . . . 94 A CA . 52695 1 338 . 1 . 1 94 94 ALA CB C 13 19.570 0.016 . . . . . . . 94 A CB . 52695 1 339 . 1 . 1 94 94 ALA N N 15 123.447 0.000 . . . . . . . 94 A N . 52695 1 340 . 1 . 1 95 95 GLU H H 1 8.231 0.000 . . . . . . . 95 E HN . 52695 1 341 . 1 . 1 95 95 GLU CA C 13 56.602 0.021 . . . . . . . 95 E CA . 52695 1 342 . 1 . 1 95 95 GLU CB C 13 30.282 0.000 . . . . . . . 95 E CB . 52695 1 343 . 1 . 1 95 95 GLU N N 15 120.110 0.000 . . . . . . . 95 E N . 52695 1 344 . 1 . 1 96 96 ILE H H 1 8.029 0.000 . . . . . . . 96 I HN . 52695 1 345 . 1 . 1 96 96 ILE CA C 13 61.108 0.035 . . . . . . . 96 I CA . 52695 1 346 . 1 . 1 96 96 ILE CB C 13 38.537 0.008 . . . . . . . 96 I CB . 52695 1 347 . 1 . 1 96 96 ILE N N 15 123.348 0.000 . . . . . . . 96 I N . 52695 1 348 . 1 . 1 97 97 VAL H H 1 8.010 0.000 . . . . . . . 97 V HN . 52695 1 349 . 1 . 1 97 97 VAL CA C 13 62.005 0.028 . . . . . . . 97 V CA . 52695 1 350 . 1 . 1 97 97 VAL CB C 13 32.956 0.008 . . . . . . . 97 V CB . 52695 1 351 . 1 . 1 97 97 VAL N N 15 125.720 0.000 . . . . . . . 97 V N . 52695 1 352 . 1 . 1 98 98 TYR H H 1 8.303 0.000 . . . . . . . 98 Y HN . 52695 1 353 . 1 . 1 98 98 TYR CA C 13 58.273 0.021 . . . . . . . 98 Y CA . 52695 1 354 . 1 . 1 98 98 TYR CB C 13 39.091 0.000 . . . . . . . 98 Y CB . 52695 1 355 . 1 . 1 98 98 TYR N N 15 126.157 0.000 . . . . . . . 98 Y N . 52695 1 356 . 1 . 1 99 99 LYS H H 1 7.874 0.000 . . . . . . . 99 K HN . 52695 1 357 . 1 . 1 99 99 LYS CA C 13 55.521 0.007 . . . . . . . 99 K CA . 52695 1 358 . 1 . 1 99 99 LYS CB C 13 33.945 0.047 . . . . . . . 99 K CB . 52695 1 359 . 1 . 1 99 99 LYS N N 15 124.681 0.000 . . . . . . . 99 K N . 52695 1 360 . 1 . 1 100 100 ASP H H 1 8.195 0.000 . . . . . . . 100 D HN . 52695 1 361 . 1 . 1 100 100 ASP N N 15 123.689 0.000 . . . . . . . 100 D N . 52695 1 362 . 1 . 1 101 101 PRO CA C 13 63.321 0.000 . . . . . . . 101 P CA . 52695 1 363 . 1 . 1 101 101 PRO CB C 13 32.371 0.000 . . . . . . . 101 P CB . 52695 1 364 . 1 . 1 101 101 PRO N N 15 136.149 0.000 . . . . . . . 101 P N . 52695 1 365 . 1 . 1 102 102 VAL H H 1 8.118 0.000 . . . . . . . 102 V HN . 52695 1 366 . 1 . 1 102 102 VAL CA C 13 62.800 0.000 . . . . . . . 102 V CA . 52695 1 367 . 1 . 1 102 102 VAL CB C 13 32.722 0.226 . . . . . . . 102 V CB . 52695 1 368 . 1 . 1 102 102 VAL N N 15 121.088 0.000 . . . . . . . 102 V N . 52695 1 369 . 1 . 1 103 103 VAL H H 1 8.068 0.000 . . . . . . . 103 V HN . 52695 1 370 . 1 . 1 103 103 VAL CA C 13 62.184 0.000 . . . . . . . 103 V CA . 52695 1 371 . 1 . 1 103 103 VAL CB C 13 33.103 0.062 . . . . . . . 103 V CB . 52695 1 372 . 1 . 1 103 103 VAL N N 15 124.421 0.000 . . . . . . . 103 V N . 52695 1 373 . 1 . 1 104 104 ASP H H 1 8.300 0.000 . . . . . . . 104 D HN . 52695 1 374 . 1 . 1 104 104 ASP CA C 13 54.727 0.020 . . . . . . . 104 D CA . 52695 1 375 . 1 . 1 104 104 ASP CB C 13 41.406 0.055 . . . . . . . 104 D CB . 52695 1 376 . 1 . 1 104 104 ASP N N 15 124.425 0.000 . . . . . . . 104 D N . 52695 1 377 . 1 . 1 105 105 GLY H H 1 8.164 0.000 . . . . . . . 105 G HN . 52695 1 378 . 1 . 1 105 105 GLY CA C 13 45.516 0.000 . . . . . . . 105 G CA . 52695 1 379 . 1 . 1 105 105 GLY N N 15 109.725 0.000 . . . . . . . 105 G N . 52695 1 380 . 1 . 1 106 106 ASP H H 1 8.087 0.000 . . . . . . . 106 D HN . 52695 1 381 . 1 . 1 106 106 ASP CA C 13 54.623 0.014 . . . . . . . 106 D CA . 52695 1 382 . 1 . 1 106 106 ASP CB C 13 41.297 0.039 . . . . . . . 106 D CB . 52695 1 383 . 1 . 1 106 106 ASP N N 15 120.350 0.000 . . . . . . . 106 D N . 52695 1 384 . 1 . 1 107 107 ASP H H 1 8.113 0.000 . . . . . . . 107 D HN . 52695 1 385 . 1 . 1 107 107 ASP CA C 13 54.213 0.013 . . . . . . . 107 D CA . 52695 1 386 . 1 . 1 107 107 ASP CB C 13 41.196 0.062 . . . . . . . 107 D CB . 52695 1 387 . 1 . 1 107 107 ASP N N 15 120.027 0.000 . . . . . . . 107 D N . 52695 1 388 . 1 . 1 108 108 ASP H H 1 8.003 0.000 . . . . . . . 108 D HN . 52695 1 389 . 1 . 1 108 108 ASP CA C 13 52.164 0.049 . . . . . . . 108 D CA . 52695 1 390 . 1 . 1 108 108 ASP CB C 13 41.767 0.011 . . . . . . . 108 D CB . 52695 1 391 . 1 . 1 108 108 ASP N N 15 121.909 0.000 . . . . . . . 108 D N . 52695 1 392 . 1 . 1 109 109 PRO CA C 13 63.978 0.000 . . . . . . . 109 P CA . 52695 1 393 . 1 . 1 109 109 PRO CB C 13 32.168 0.000 . . . . . . . 109 P CB . 52695 1 394 . 1 . 1 109 109 PRO N N 15 137.999 0.000 . . . . . . . 109 P N . 52695 1 395 . 1 . 1 110 110 ARG H H 1 8.284 0.000 . . . . . . . 110 R HN . 52695 1 396 . 1 . 1 110 110 ARG CA C 13 56.966 0.027 . . . . . . . 110 R CA . 52695 1 397 . 1 . 1 110 110 ARG CB C 13 30.142 0.062 . . . . . . . 110 R CB . 52695 1 398 . 1 . 1 110 110 ARG N N 15 119.145 0.000 . . . . . . . 110 R N . 52695 1 399 . 1 . 1 111 111 HIS H H 1 7.815 0.000 . . . . . . . 111 H HN . 52695 1 400 . 1 . 1 111 111 HIS CA C 13 56.452 0.007 . . . . . . . 111 H CA . 52695 1 401 . 1 . 1 111 111 HIS CB C 13 30.328 0.094 . . . . . . . 111 H CB . 52695 1 402 . 1 . 1 111 111 HIS N N 15 118.479 0.000 . . . . . . . 111 H N . 52695 1 403 . 1 . 1 112 112 LEU H H 1 7.877 0.000 . . . . . . . 112 L HN . 52695 1 404 . 1 . 1 112 112 LEU CA C 13 55.500 0.014 . . . . . . . 112 L CA . 52695 1 405 . 1 . 1 112 112 LEU CB C 13 42.272 0.031 . . . . . . . 112 L CB . 52695 1 406 . 1 . 1 112 112 LEU N N 15 122.300 0.000 . . . . . . . 112 L N . 52695 1 407 . 1 . 1 113 113 SER H H 1 8.140 0.000 . . . . . . . 113 S HN . 52695 1 408 . 1 . 1 113 113 SER CA C 13 58.733 0.013 . . . . . . . 113 S CA . 52695 1 409 . 1 . 1 113 113 SER CB C 13 63.811 0.008 . . . . . . . 113 S CB . 52695 1 410 . 1 . 1 113 113 SER N N 15 115.767 0.000 . . . . . . . 113 S N . 52695 1 411 . 1 . 1 114 114 ASN H H 1 8.246 0.000 . . . . . . . 114 N HN . 52695 1 412 . 1 . 1 114 114 ASN CA C 13 53.432 0.027 . . . . . . . 114 N CA . 52695 1 413 . 1 . 1 114 114 ASN CB C 13 38.927 0.008 . . . . . . . 114 N CB . 52695 1 414 . 1 . 1 114 114 ASN N N 15 120.654 0.000 . . . . . . . 114 N N . 52695 1 415 . 1 . 1 115 115 VAL H H 1 7.864 0.000 . . . . . . . 115 V HN . 52695 1 416 . 1 . 1 115 115 VAL CA C 13 62.574 0.007 . . . . . . . 115 V CA . 52695 1 417 . 1 . 1 115 115 VAL CB C 13 32.721 0.101 . . . . . . . 115 V CB . 52695 1 418 . 1 . 1 115 115 VAL N N 15 119.809 0.000 . . . . . . . 115 V N . 52695 1 419 . 1 . 1 116 116 SER H H 1 8.275 0.000 . . . . . . . 116 S HN . 52695 1 420 . 1 . 1 116 116 SER CA C 13 58.431 0.041 . . . . . . . 116 S CA . 52695 1 421 . 1 . 1 116 116 SER CB C 13 63.936 0.039 . . . . . . . 116 S CB . 52695 1 422 . 1 . 1 116 116 SER N N 15 119.392 0.000 . . . . . . . 116 S N . 52695 1 423 . 1 . 1 117 117 SER H H 1 8.338 0.000 . . . . . . . 117 S HN . 52695 1 424 . 1 . 1 117 117 SER CA C 13 58.733 0.054 . . . . . . . 117 S CA . 52695 1 425 . 1 . 1 117 117 SER CB C 13 63.787 0.000 . . . . . . . 117 S CB . 52695 1 426 . 1 . 1 117 117 SER N N 15 118.278 0.000 . . . . . . . 117 S N . 52695 1 427 . 1 . 1 118 118 THR H H 1 8.061 0.000 . . . . . . . 118 T HN . 52695 1 428 . 1 . 1 118 118 THR CA C 13 62.259 0.007 . . . . . . . 118 T CA . 52695 1 429 . 1 . 1 118 118 THR CB C 13 69.720 0.055 . . . . . . . 118 T CB . 52695 1 430 . 1 . 1 118 118 THR N N 15 115.013 0.000 . . . . . . . 118 T N . 52695 1 431 . 1 . 1 119 119 GLY H H 1 8.183 0.000 . . . . . . . 119 G HN . 52695 1 432 . 1 . 1 119 119 GLY CA C 13 45.420 0.027 . . . . . . . 119 G CA . 52695 1 433 . 1 . 1 119 119 GLY N N 15 111.064 0.000 . . . . . . . 119 G N . 52695 1 434 . 1 . 1 120 120 SER H H 1 8.019 0.000 . . . . . . . 120 S HN . 52695 1 435 . 1 . 1 120 120 SER CA C 13 58.343 0.020 . . . . . . . 120 S CA . 52695 1 436 . 1 . 1 120 120 SER CB C 13 63.983 0.054 . . . . . . . 120 S CB . 52695 1 437 . 1 . 1 120 120 SER N N 15 115.645 0.000 . . . . . . . 120 S N . 52695 1 438 . 1 . 1 121 121 ILE H H 1 8.072 0.000 . . . . . . . 121 I HN . 52695 1 439 . 1 . 1 121 121 ILE CA C 13 61.389 0.013 . . . . . . . 121 I CA . 52695 1 440 . 1 . 1 121 121 ILE CB C 13 38.958 0.008 . . . . . . . 121 I CB . 52695 1 441 . 1 . 1 121 121 ILE N N 15 122.110 0.000 . . . . . . . 121 I N . 52695 1 442 . 1 . 1 122 122 ASP H H 1 8.181 0.000 . . . . . . . 122 D HN . 52695 1 443 . 1 . 1 122 122 ASP CA C 13 54.562 0.021 . . . . . . . 122 D CA . 52695 1 444 . 1 . 1 122 122 ASP CB C 13 41.180 0.047 . . . . . . . 122 D CB . 52695 1 445 . 1 . 1 122 122 ASP N N 15 123.777 0.000 . . . . . . . 122 D N . 52695 1 446 . 1 . 1 123 123 MET H H 1 8.098 0.000 . . . . . . . 123 M HN . 52695 1 447 . 1 . 1 123 123 MET CA C 13 55.480 0.007 . . . . . . . 123 M CA . 52695 1 448 . 1 . 1 123 123 MET CB C 13 32.839 0.078 . . . . . . . 123 M CB . 52695 1 449 . 1 . 1 123 123 MET N N 15 120.970 0.000 . . . . . . . 123 M N . 52695 1 450 . 1 . 1 124 124 VAL H H 1 7.972 0.000 . . . . . . . 124 V HN . 52695 1 451 . 1 . 1 124 124 VAL CA C 13 62.615 0.021 . . . . . . . 124 V CA . 52695 1 452 . 1 . 1 124 124 VAL CB C 13 32.808 0.046 . . . . . . . 124 V CB . 52695 1 453 . 1 . 1 124 124 VAL N N 15 121.410 0.000 . . . . . . . 124 V N . 52695 1 454 . 1 . 1 125 125 ASP H H 1 8.245 0.000 . . . . . . . 125 D HN . 52695 1 455 . 1 . 1 125 125 ASP CA C 13 54.425 0.021 . . . . . . . 125 D CA . 52695 1 456 . 1 . 1 125 125 ASP CB C 13 41.281 0.039 . . . . . . . 125 D CB . 52695 1 457 . 1 . 1 125 125 ASP N N 15 123.661 0.000 . . . . . . . 125 D N . 52695 1 458 . 1 . 1 126 126 SER H H 1 8.009 0.000 . . . . . . . 126 S HN . 52695 1 459 . 1 . 1 126 126 SER CA C 13 56.559 0.037 . . . . . . . 126 S CA . 52695 1 460 . 1 . 1 126 126 SER CB C 13 63.299 0.145 . . . . . . . 126 S CB . 52695 1 461 . 1 . 1 126 126 SER N N 15 116.957 0.000 . . . . . . . 126 S N . 52695 1 462 . 1 . 1 127 127 PRO CA C 13 63.608 0.000 . . . . . . . 127 P CA . 52695 1 463 . 1 . 1 127 127 PRO CB C 13 32.199 0.000 . . . . . . . 127 P CB . 52695 1 464 . 1 . 1 127 127 PRO N N 15 138.139 0.000 . . . . . . . 127 P N . 52695 1 465 . 1 . 1 128 128 GLN H H 1 8.322 0.000 . . . . . . . 128 Q HN . 52695 1 466 . 1 . 1 128 128 GLN CA C 13 55.980 0.000 . . . . . . . 128 Q CA . 52695 1 467 . 1 . 1 128 128 GLN CB C 13 29.315 0.031 . . . . . . . 128 Q CB . 52695 1 468 . 1 . 1 128 128 GLN N N 15 120.415 0.000 . . . . . . . 128 Q N . 52695 1 469 . 1 . 1 129 129 LEU H H 1 8.078 0.000 . . . . . . . 129 L HN . 52695 1 470 . 1 . 1 129 129 LEU CA C 13 55.294 0.013 . . . . . . . 129 L CA . 52695 1 471 . 1 . 1 129 129 LEU CB C 13 42.389 0.007 . . . . . . . 129 L CB . 52695 1 472 . 1 . 1 129 129 LEU N N 15 123.713 0.000 . . . . . . . 129 L N . 52695 1 473 . 1 . 1 130 130 ALA H H 1 8.152 0.000 . . . . . . . 130 A HN . 52695 1 474 . 1 . 1 130 130 ALA CA C 13 52.850 0.021 . . . . . . . 130 A CA . 52695 1 475 . 1 . 1 130 130 ALA CB C 13 19.367 0.047 . . . . . . . 130 A CB . 52695 1 476 . 1 . 1 130 130 ALA N N 15 124.801 0.000 . . . . . . . 130 A N . 52695 1 477 . 1 . 1 131 131 THR H H 1 7.958 0.000 . . . . . . . 131 T HN . 52695 1 478 . 1 . 1 131 131 THR CA C 13 62.040 0.007 . . . . . . . 131 T CA . 52695 1 479 . 1 . 1 131 131 THR CB C 13 70.055 0.016 . . . . . . . 131 T CB . 52695 1 480 . 1 . 1 131 131 THR N N 15 113.578 0.000 . . . . . . . 131 T N . 52695 1 481 . 1 . 1 132 132 LEU H H 1 8.100 0.000 . . . . . . . 132 L HN . 52695 1 482 . 1 . 1 132 132 LEU CA C 13 55.582 0.013 . . . . . . . 132 L CA . 52695 1 483 . 1 . 1 132 132 LEU CB C 13 42.255 0.016 . . . . . . . 132 L CB . 52695 1 484 . 1 . 1 132 132 LEU N N 15 124.574 0.000 . . . . . . . 132 L N . 52695 1 485 . 1 . 1 133 133 ALA H H 1 8.104 0.000 . . . . . . . 133 A HN . 52695 1 486 . 1 . 1 133 133 ALA CA C 13 53.130 0.028 . . . . . . . 133 A CA . 52695 1 487 . 1 . 1 133 133 ALA CB C 13 19.111 0.023 . . . . . . . 133 A CB . 52695 1 488 . 1 . 1 133 133 ALA N N 15 124.197 0.000 . . . . . . . 133 A N . 52695 1 489 . 1 . 1 134 134 ASP H H 1 8.047 0.000 . . . . . . . 134 D HN . 52695 1 490 . 1 . 1 134 134 ASP CA C 13 54.986 0.007 . . . . . . . 134 D CA . 52695 1 491 . 1 . 1 134 134 ASP CB C 13 41.016 0.008 . . . . . . . 134 D CB . 52695 1 492 . 1 . 1 134 134 ASP N N 15 119.272 0.000 . . . . . . . 134 D N . 52695 1 493 . 1 . 1 135 135 GLU H H 1 8.130 0.000 . . . . . . . 135 E HN . 52695 1 494 . 1 . 1 135 135 GLU CA C 13 57.507 0.006 . . . . . . . 135 E CA . 52695 1 495 . 1 . 1 135 135 GLU CB C 13 30.188 0.047 . . . . . . . 135 E CB . 52695 1 496 . 1 . 1 135 135 GLU N N 15 121.078 0.000 . . . . . . . 135 E N . 52695 1 497 . 1 . 1 136 136 VAL H H 1 8.005 0.000 . . . . . . . 136 V HN . 52695 1 498 . 1 . 1 136 136 VAL CA C 13 63.773 0.013 . . . . . . . 136 V CA . 52695 1 499 . 1 . 1 136 136 VAL CB C 13 32.418 0.015 . . . . . . . 136 V CB . 52695 1 500 . 1 . 1 136 136 VAL N N 15 121.349 0.000 . . . . . . . 136 V N . 52695 1 501 . 1 . 1 137 137 SER H H 1 8.174 0.000 . . . . . . . 137 S HN . 52695 1 502 . 1 . 1 137 137 SER CA C 13 59.602 0.020 . . . . . . . 137 S CA . 52695 1 503 . 1 . 1 137 137 SER CB C 13 63.343 0.070 . . . . . . . 137 S CB . 52695 1 504 . 1 . 1 137 137 SER N N 15 118.366 0.000 . . . . . . . 137 S N . 52695 1 505 . 1 . 1 138 138 ALA H H 1 8.157 0.000 . . . . . . . 138 A HN . 52695 1 506 . 1 . 1 138 138 ALA CA C 13 53.658 0.007 . . . . . . . 138 A CA . 52695 1 507 . 1 . 1 138 138 ALA CB C 13 18.838 0.000 . . . . . . . 138 A CB . 52695 1 508 . 1 . 1 138 138 ALA N N 15 125.689 0.000 . . . . . . . 138 A N . 52695 1 509 . 1 . 1 139 139 SER H H 1 7.948 0.000 . . . . . . . 139 S HN . 52695 1 510 . 1 . 1 139 139 SER CA C 13 59.424 0.007 . . . . . . . 139 S CA . 52695 1 511 . 1 . 1 139 139 SER CB C 13 63.530 0.086 . . . . . . . 139 S CB . 52695 1 512 . 1 . 1 139 139 SER N N 15 114.237 0.000 . . . . . . . 139 S N . 52695 1 513 . 1 . 1 140 140 LEU H H 1 7.869 0.000 . . . . . . . 140 L HN . 52695 1 514 . 1 . 1 140 140 LEU CA C 13 56.000 0.021 . . . . . . . 140 L CA . 52695 1 515 . 1 . 1 140 140 LEU CB C 13 42.131 0.031 . . . . . . . 140 L CB . 52695 1 516 . 1 . 1 140 140 LEU N N 15 123.506 0.000 . . . . . . . 140 L N . 52695 1 517 . 1 . 1 141 141 ALA H H 1 7.864 0.000 . . . . . . . 141 A HN . 52695 1 518 . 1 . 1 141 141 ALA CA C 13 53.186 0.000 . . . . . . . 141 A CA . 52695 1 519 . 1 . 1 141 141 ALA CB C 13 18.846 0.023 . . . . . . . 141 A CB . 52695 1 520 . 1 . 1 141 141 ALA N N 15 123.325 0.000 . . . . . . . 141 A N . 52695 1 521 . 1 . 1 142 142 LYS H H 1 7.895 0.000 . . . . . . . 142 K HN . 52695 1 522 . 1 . 1 142 142 LYS CA C 13 56.719 0.027 . . . . . . . 142 K CA . 52695 1 523 . 1 . 1 142 142 LYS CB C 13 32.901 0.047 . . . . . . . 142 K CB . 52695 1 524 . 1 . 1 142 142 LYS N N 15 119.652 0.000 . . . . . . . 142 K N . 52695 1 525 . 1 . 1 143 143 GLN H H 1 8.051 0.000 . . . . . . . 143 Q HN . 52695 1 526 . 1 . 1 143 143 GLN CA C 13 56.199 0.013 . . . . . . . 143 Q CA . 52695 1 527 . 1 . 1 143 143 GLN CB C 13 29.689 0.031 . . . . . . . 143 Q CB . 52695 1 528 . 1 . 1 143 143 GLN N N 15 120.613 0.000 . . . . . . . 143 Q N . 52695 1 529 . 1 . 1 144 144 GLY H H 1 8.190 0.000 . . . . . . . 144 G HN . 52695 1 530 . 1 . 1 144 144 GLY CA C 13 45.441 0.020 . . . . . . . 144 G CA . 52695 1 531 . 1 . 1 144 144 GLY N N 15 110.229 0.000 . . . . . . . 144 G N . 52695 1 532 . 1 . 1 145 145 LEU H H 1 7.605 0.000 . . . . . . . 145 L HN . 52695 1 533 . 1 . 1 145 145 LEU CA C 13 56.651 0.000 . . . . . . . 145 L CA . 52695 1 534 . 1 . 1 145 145 LEU CB C 13 43.254 0.000 . . . . . . . 145 L CB . 52695 1 535 . 1 . 1 145 145 LEU N N 15 126.861 0.000 . . . . . . . 145 L N . 52695 1 stop_ save_