data_28045 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28045 _Entry.Title ; A short motif in the N-terminal region of a-synuclein plays a critical role in aggregation and function ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-20 _Entry.Accession_date 2019-11-20 _Entry.Last_release_date 2019-11-20 _Entry.Original_release_date 2019-11-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 Ciaran Doherty . . . . 28045 2 Sabine Ulamec . . . . 28045 3 'Roberto Carlos' 'Maya Martinez' . . . . 28045 4 Sarah Good . . . . 28045 5 Jemma Makepeace . . . . 28045 6 Nasir Khan . . . . 28045 7 Patricija 'van Oosten-Hawle' . . . . 28045 8 Sheena Radford . . . . 28045 9 David Brockwell . . . . 28045 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'The Astbury Centre for Structural Molecular Biology, University of Leeds' . 28045 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28045 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 368 28045 '15N chemical shifts' 121 28045 '1H chemical shifts' 121 28045 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 . . 2020-04-03 . original BMRB . 28045 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16342 'Backbone 1H, 13C, 15N and 13C-beta Chemical Shift Assignments for alpha-synuclein at pH 3' 28045 BMRB 16939 'WT alpha-synuclein fibrils' 28045 BMRB 17665 'human alpha synuclein construct' 28045 BMRB 19257 '1H, 13C, and 15N chemical shift assignments for alpha-synuclein in living E. coli cells' 28045 BMRB 19353 'Structure of alpha-synuclein in complex with an engineered binding protein' 28045 BMRB 25227 '1H, 13C, and 15N chemical shift assignments for alpha-synuclein monomer (WT)' 28045 BMRB 25535 'Conformational space of alpha-synuclein fibrils. Data from solid-state NMR assignment of a high-pH polymorph' 28045 BMRB 27074 '1H and 15N Chemical Shift Assignments for wild-type alpha-synuclein' 28045 BMRB 27348 "C', CA, N and HN assignment of alpha-synuclein near-phsysiological conditions" 28045 BMRB 27900 'HN, N, CA and CB chemical shift assignments for alpha-synuclein monomer (WT). Low pH' 28045 BMRB 27901 'HN, N, CA and CB chemical shift assignments for alpha-synuclein monomer (DP1P2). Low pH' 28045 PDB 2n0a 'Atomic-resolution structure of alpha-synuclein fibrils' 28045 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 28045 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32157247 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A short motif in the N-terminal region of alpha-synuclein is critical for both aggregation and function ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full 'Nature structural & molecular biology' _Citation.Journal_volume 27 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1545-9985 _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 249 _Citation.Page_last 259 _Citation.Year 2020 _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 Ciaran Doherty . . . . 28045 1 2 Sabine Ulamec . . . . 28045 1 3 'Roberto Carlos' 'Maya Martinez' . . . . 28045 1 4 Sarah Good . . . . 28045 1 5 Jemma Makepeace . . . . 28045 1 6 Nasir Khan . . . . 28045 1 7 Patricija 'van Oosten-Hawle' . . . . 28045 1 8 Sheena Radford . . . . 28045 1 9 David Brockwell . . . . 28045 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 28045 1 'pH 4.5' 28045 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28045 _Assembly.ID 1 _Assembly.Name 'human alpha-Synuclein (P1P2-GS)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 'human alpha-Synuclein (P1P2-GS)' 1 $GS-P1P2_human_alpha-synuclein A . yes na no no . . . 28045 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GS-P1P2_human_alpha-synuclein _Entity.Sf_category entity _Entity.Sf_framecode GS-P1P2_human_alpha-synuclein _Entity.Entry_ID 28045 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GS-P1P2_human_alpha-synuclein _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 ; MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKESGSGS GSKTGSGSGSGSGSGSGKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 140 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Human alpha synuclein' _Entity.Mutation 'P1 and P2 regions were replaced for GS residues' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13948.23 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Alpha synuclein plays and important role in synaptic vesicle trafficking and neurotransmitter release' 28045 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 28045 1 2 . ASP . 28045 1 3 . VAL . 28045 1 4 . PHE . 28045 1 5 . MET . 28045 1 6 . LYS . 28045 1 7 . GLY . 28045 1 8 . LEU . 28045 1 9 . SER . 28045 1 10 . LYS . 28045 1 11 . ALA . 28045 1 12 . LYS . 28045 1 13 . GLU . 28045 1 14 . GLY . 28045 1 15 . VAL . 28045 1 16 . VAL . 28045 1 17 . ALA . 28045 1 18 . ALA . 28045 1 19 . ALA . 28045 1 20 . GLU . 28045 1 21 . LYS . 28045 1 22 . THR . 28045 1 23 . LYS . 28045 1 24 . GLN . 28045 1 25 . GLY . 28045 1 26 . VAL . 28045 1 27 . ALA . 28045 1 28 . GLU . 28045 1 29 . ALA . 28045 1 30 . ALA . 28045 1 31 . GLY . 28045 1 32 . LYS . 28045 1 33 . THR . 28045 1 34 . LYS . 28045 1 35 . GLU . 28045 1 36 . SER . 28045 1 37 . GLY . 28045 1 38 . SER . 28045 1 39 . GLY . 28045 1 40 . SER . 28045 1 41 . GLY . 28045 1 42 . SER . 28045 1 43 . LYS . 28045 1 44 . THR . 28045 1 45 . GLY . 28045 1 46 . SER . 28045 1 47 . GLY . 28045 1 48 . SER . 28045 1 49 . GLY . 28045 1 50 . SER . 28045 1 51 . GLY . 28045 1 52 . SER . 28045 1 53 . GLY . 28045 1 54 . SER . 28045 1 55 . GLY . 28045 1 56 . SER . 28045 1 57 . GLY . 28045 1 58 . LYS . 28045 1 59 . THR . 28045 1 60 . LYS . 28045 1 61 . GLU . 28045 1 62 . GLN . 28045 1 63 . VAL . 28045 1 64 . THR . 28045 1 65 . ASN . 28045 1 66 . VAL . 28045 1 67 . GLY . 28045 1 68 . GLY . 28045 1 69 . ALA . 28045 1 70 . VAL . 28045 1 71 . VAL . 28045 1 72 . THR . 28045 1 73 . GLY . 28045 1 74 . VAL . 28045 1 75 . THR . 28045 1 76 . ALA . 28045 1 77 . VAL . 28045 1 78 . ALA . 28045 1 79 . GLN . 28045 1 80 . LYS . 28045 1 81 . THR . 28045 1 82 . VAL . 28045 1 83 . GLU . 28045 1 84 . GLY . 28045 1 85 . ALA . 28045 1 86 . GLY . 28045 1 87 . SER . 28045 1 88 . ILE . 28045 1 89 . ALA . 28045 1 90 . ALA . 28045 1 91 . ALA . 28045 1 92 . THR . 28045 1 93 . GLY . 28045 1 94 . PHE . 28045 1 95 . VAL . 28045 1 96 . LYS . 28045 1 97 . LYS . 28045 1 98 . ASP . 28045 1 99 . GLN . 28045 1 100 . LEU . 28045 1 101 . GLY . 28045 1 102 . LYS . 28045 1 103 . ASN . 28045 1 104 . GLU . 28045 1 105 . GLU . 28045 1 106 . GLY . 28045 1 107 . ALA . 28045 1 108 . PRO . 28045 1 109 . GLN . 28045 1 110 . GLU . 28045 1 111 . GLY . 28045 1 112 . ILE . 28045 1 113 . LEU . 28045 1 114 . GLU . 28045 1 115 . ASP . 28045 1 116 . MET . 28045 1 117 . PRO . 28045 1 118 . VAL . 28045 1 119 . ASP . 28045 1 120 . PRO . 28045 1 121 . ASP . 28045 1 122 . ASN . 28045 1 123 . GLU . 28045 1 124 . ALA . 28045 1 125 . TYR . 28045 1 126 . GLU . 28045 1 127 . MET . 28045 1 128 . PRO . 28045 1 129 . SER . 28045 1 130 . GLU . 28045 1 131 . GLU . 28045 1 132 . GLY . 28045 1 133 . TYR . 28045 1 134 . GLN . 28045 1 135 . ASP . 28045 1 136 . TYR . 28045 1 137 . GLU . 28045 1 138 . PRO . 28045 1 139 . GLU . 28045 1 140 . ALA . 28045 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 28045 1 . ASP 2 2 28045 1 . VAL 3 3 28045 1 . PHE 4 4 28045 1 . MET 5 5 28045 1 . LYS 6 6 28045 1 . GLY 7 7 28045 1 . LEU 8 8 28045 1 . SER 9 9 28045 1 . LYS 10 10 28045 1 . ALA 11 11 28045 1 . LYS 12 12 28045 1 . GLU 13 13 28045 1 . GLY 14 14 28045 1 . VAL 15 15 28045 1 . VAL 16 16 28045 1 . ALA 17 17 28045 1 . ALA 18 18 28045 1 . ALA 19 19 28045 1 . GLU 20 20 28045 1 . LYS 21 21 28045 1 . THR 22 22 28045 1 . LYS 23 23 28045 1 . GLN 24 24 28045 1 . GLY 25 25 28045 1 . VAL 26 26 28045 1 . ALA 27 27 28045 1 . GLU 28 28 28045 1 . ALA 29 29 28045 1 . ALA 30 30 28045 1 . GLY 31 31 28045 1 . LYS 32 32 28045 1 . THR 33 33 28045 1 . LYS 34 34 28045 1 . GLU 35 35 28045 1 . SER 36 36 28045 1 . GLY 37 37 28045 1 . SER 38 38 28045 1 . GLY 39 39 28045 1 . SER 40 40 28045 1 . GLY 41 41 28045 1 . SER 42 42 28045 1 . LYS 43 43 28045 1 . THR 44 44 28045 1 . GLY 45 45 28045 1 . SER 46 46 28045 1 . GLY 47 47 28045 1 . SER 48 48 28045 1 . GLY 49 49 28045 1 . SER 50 50 28045 1 . GLY 51 51 28045 1 . SER 52 52 28045 1 . GLY 53 53 28045 1 . SER 54 54 28045 1 . GLY 55 55 28045 1 . SER 56 56 28045 1 . GLY 57 57 28045 1 . LYS 58 58 28045 1 . THR 59 59 28045 1 . LYS 60 60 28045 1 . GLU 61 61 28045 1 . GLN 62 62 28045 1 . VAL 63 63 28045 1 . THR 64 64 28045 1 . ASN 65 65 28045 1 . VAL 66 66 28045 1 . GLY 67 67 28045 1 . GLY 68 68 28045 1 . ALA 69 69 28045 1 . VAL 70 70 28045 1 . VAL 71 71 28045 1 . THR 72 72 28045 1 . GLY 73 73 28045 1 . VAL 74 74 28045 1 . THR 75 75 28045 1 . ALA 76 76 28045 1 . VAL 77 77 28045 1 . ALA 78 78 28045 1 . GLN 79 79 28045 1 . LYS 80 80 28045 1 . THR 81 81 28045 1 . VAL 82 82 28045 1 . GLU 83 83 28045 1 . GLY 84 84 28045 1 . ALA 85 85 28045 1 . GLY 86 86 28045 1 . SER 87 87 28045 1 . ILE 88 88 28045 1 . ALA 89 89 28045 1 . ALA 90 90 28045 1 . ALA 91 91 28045 1 . THR 92 92 28045 1 . GLY 93 93 28045 1 . PHE 94 94 28045 1 . VAL 95 95 28045 1 . LYS 96 96 28045 1 . LYS 97 97 28045 1 . ASP 98 98 28045 1 . GLN 99 99 28045 1 . LEU 100 100 28045 1 . GLY 101 101 28045 1 . LYS 102 102 28045 1 . ASN 103 103 28045 1 . GLU 104 104 28045 1 . GLU 105 105 28045 1 . GLY 106 106 28045 1 . ALA 107 107 28045 1 . PRO 108 108 28045 1 . GLN 109 109 28045 1 . GLU 110 110 28045 1 . GLY 111 111 28045 1 . ILE 112 112 28045 1 . LEU 113 113 28045 1 . GLU 114 114 28045 1 . ASP 115 115 28045 1 . MET 116 116 28045 1 . PRO 117 117 28045 1 . VAL 118 118 28045 1 . ASP 119 119 28045 1 . PRO 120 120 28045 1 . ASP 121 121 28045 1 . ASN 122 122 28045 1 . GLU 123 123 28045 1 . ALA 124 124 28045 1 . TYR 125 125 28045 1 . GLU 126 126 28045 1 . MET 127 127 28045 1 . PRO 128 128 28045 1 . SER 129 129 28045 1 . GLU 130 130 28045 1 . GLU 131 131 28045 1 . GLY 132 132 28045 1 . TYR 133 133 28045 1 . GLN 134 134 28045 1 . ASP 135 135 28045 1 . TYR 136 136 28045 1 . GLU 137 137 28045 1 . PRO 138 138 28045 1 . GLU 139 139 28045 1 . ALA 140 140 28045 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 28045 _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 $GS-P1P2_human_alpha-synuclein . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli BL21 DE3 . . . . . . . . . . . 28045 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 28045 _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 $GS-P1P2_human_alpha-synuclein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . pET23a . . . 28045 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28045 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'P1P2-GS human alpha-synuclein' '[U-100% 13C; U-100% 15N]' . . 1 $GS-P1P2_human_alpha-synuclein . . 250 . . uM 5 . . . 28045 1 stop_ save_ ####################### # Sample conditions # ####################### save_Assignment_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Assignment_conditions _Sample_condition_list.Entry_ID 28045 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.028 . M 28045 1 pH 4.5 . pH 28045 1 pressure 1 . atm 28045 1 temperature 273 . K 28045 1 stop_ save_ ############################ # Computer software used # ############################ save_Analysis-ccpNMR _Software.Sf_category software _Software.Sf_framecode Analysis-ccpNMR _Software.Entry_ID 28045 _Software.ID 1 _Software.Type . _Software.Name Analysis-ccpNMR _Software.Version v.2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN ; The Secretary to CCPN Department of Biochemistry University of Cambridge 80 Tennis Court Road Old Addenbrooke's Site Cambridge CB2 1GA United Kingdom ; ccpnmr@jiscmail.ac.uk 28045 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 28045 1 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 28045 _Software.ID 2 _Software.Type . _Software.Name nmrPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . frank.delaglio@nist.gov 28045 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 28045 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28045 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28045 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 28045 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 28045 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details ; Equipped with 5mm TXO cry-probe and Bruker Avance III HD console ; _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Ascend Aeon' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 28045 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Ascend Aeon' . 950 ; Equipped with 5mm TXO cry-probe and Bruker Avance III HD console ; . . 28045 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 28045 _Experiment_list.ID 1 _Experiment_list.Details 'Data collection was performed as NUS' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Assignment_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28045 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Assignment_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28045 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Assignment_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28045 1 4 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Assignment_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28045 1 5 '3D HN(CA)NNH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Assignment_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28045 1 6 '3D HN(COCA)NNH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Assignment_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28045 1 7 '3D HNNH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Assignment_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28045 1 8 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $Assignment_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28045 1 stop_ save_ save_2D_1H-15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_1H-15N_HSQC _NMR_spec_expt.Entry_ID 28045 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details ; Acquired as traditional planes. 2 scans were acquired, with 256 points at the indirect dimension ; save_ save_3D_HNCO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HNCO _NMR_spec_expt.Entry_ID 28045 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Acquired as NUS. 2048, 90 and 128 complex points were acquired in H, N and C.' save_ save_3D_HN(CA)CO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HN(CA)CO _NMR_spec_expt.Entry_ID 28045 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D HN(CA)CO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details '4 scans were acquired as NUS. 2048, 90 and 128 complex points were acquired in H, N and C.' save_ save_3D_HNCACB _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HNCACB _NMR_spec_expt.Entry_ID 28045 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details '4 scans were acquired as NUS. 2048, 90 and 128 complex points were acquired in H, N and C.' save_ save_3D_HN(CO)CACB _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HN(CO)CACB _NMR_spec_expt.Entry_ID 28045 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D HN(CO)CACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details '4 scans were acquired as NUS. 2048, 90 and 128 complex points were acquired in H, N and C.' save_ save_3D_HN(COCA)NNH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HN(COCA)NNH _NMR_spec_expt.Entry_ID 28045 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HN(COCA)NNH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details '4 scans were acquired as NUS. 2048, 90 and 128 complex points were acquired in H, N and C.' save_ save_3D_HN(CA)NNH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HN(CA)NNH _NMR_spec_expt.Entry_ID 28045 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HN(CA)NNH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details '4 scans were acquired as NUS. 2048, 90 and 128 complex points were acquired in H, N and C.' save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 28045 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 28045 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 28045 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 28045 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 28045 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Assignment_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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' . . . 28045 1 2 '3D HNCO' . . . 28045 1 3 '3D HNCACB' . . . 28045 1 4 '3D HN(CO)CACB' . . . 28045 1 5 '3D HN(CA)NNH' . . . 28045 1 6 '3D HN(COCA)NNH' . . . 28045 1 7 '3D HNNH-TOCSY' . . . 28045 1 8 '3D HN(CA)CO' . . . 28045 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 3 $TOPSPIN . . 28045 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 MET C C 13 171.295 . . . . . . . . 1 M C . 28045 1 2 . 1 . 1 1 1 MET CA C 13 54.964 . . . . . . . . 1 M CA . 28045 1 3 . 1 . 1 1 1 MET CB C 13 32.689 . . . . . . . . 1 M CB . 28045 1 4 . 1 . 1 2 2 ASP H H 1 8.789 . . . . . . . . 2 D HN . 28045 1 5 . 1 . 1 2 2 ASP C C 13 175.205 . . . . . . . . 2 D C . 28045 1 6 . 1 . 1 2 2 ASP CA C 13 54.147 . . . . . . . . 2 D CA . 28045 1 7 . 1 . 1 2 2 ASP CB C 13 41.407 . . . . . . . . 2 D CB . 28045 1 8 . 1 . 1 2 2 ASP N N 15 124.758 . . . . . . . . 2 D N . 28045 1 9 . 1 . 1 3 3 VAL H H 1 8.283 . . . . . . . . 3 V HN . 28045 1 10 . 1 . 1 3 3 VAL C C 13 175.277 . . . . . . . . 3 V C . 28045 1 11 . 1 . 1 3 3 VAL CA C 13 62.503 . . . . . . . . 3 V CA . 28045 1 12 . 1 . 1 3 3 VAL CB C 13 32.634 . . . . . . . . 3 V CB . 28045 1 13 . 1 . 1 3 3 VAL N N 15 120.530 . . . . . . . . 3 V N . 28045 1 14 . 1 . 1 4 4 PHE H H 1 8.360 . . . . . . . . 4 F HN . 28045 1 15 . 1 . 1 4 4 PHE C C 13 175.290 . . . . . . . . 4 F C . 28045 1 16 . 1 . 1 4 4 PHE CA C 13 57.937 . . . . . . . . 4 F CA . 28045 1 17 . 1 . 1 4 4 PHE CB C 13 39.295 . . . . . . . . 4 F CB . 28045 1 18 . 1 . 1 4 4 PHE N N 15 123.629 . . . . . . . . 4 F N . 28045 1 19 . 1 . 1 5 5 MET H H 1 8.233 . . . . . . . . 5 M HN . 28045 1 20 . 1 . 1 5 5 MET C C 13 175.324 . . . . . . . . 5 M C . 28045 1 21 . 1 . 1 5 5 MET CA C 13 55.321 . . . . . . . . 5 M CA . 28045 1 22 . 1 . 1 5 5 MET CB C 13 32.658 . . . . . . . . 5 M CB . 28045 1 23 . 1 . 1 5 5 MET N N 15 122.424 . . . . . . . . 5 M N . 28045 1 24 . 1 . 1 6 6 LYS H H 1 8.286 . . . . . . . . 6 K HN . 28045 1 25 . 1 . 1 6 6 LYS C C 13 176.577 . . . . . . . . 6 K C . 28045 1 26 . 1 . 1 6 6 LYS CA C 13 56.871 . . . . . . . . 6 K CA . 28045 1 27 . 1 . 1 6 6 LYS CB C 13 32.789 . . . . . . . . 6 K CB . 28045 1 28 . 1 . 1 6 6 LYS N N 15 122.704 . . . . . . . . 6 K N . 28045 1 29 . 1 . 1 7 7 GLY H H 1 8.427 . . . . . . . . 7 G HN . 28045 1 30 . 1 . 1 7 7 GLY C C 13 173.594 . . . . . . . . 7 G C . 28045 1 31 . 1 . 1 7 7 GLY CA C 13 45.278 . . . . . . . . 7 G CA . 28045 1 32 . 1 . 1 7 7 GLY N N 15 109.898 . . . . . . . . 7 G N . 28045 1 33 . 1 . 1 8 8 LEU H H 1 8.074 . . . . . . . . 8 L HN . 28045 1 34 . 1 . 1 8 8 LEU C C 13 177.092 . . . . . . . . 8 L C . 28045 1 35 . 1 . 1 8 8 LEU CA C 13 55.147 . . . . . . . . 8 L CA . 28045 1 36 . 1 . 1 8 8 LEU CB C 13 42.498 . . . . . . . . 8 L CB . 28045 1 37 . 1 . 1 8 8 LEU N N 15 121.578 . . . . . . . . 8 L N . 28045 1 38 . 1 . 1 9 9 SER H H 1 8.336 . . . . . . . . 9 S HN . 28045 1 39 . 1 . 1 9 9 SER C C 13 174.057 . . . . . . . . 9 S C . 28045 1 40 . 1 . 1 9 9 SER CA C 13 58.405 . . . . . . . . 9 S CA . 28045 1 41 . 1 . 1 9 9 SER CB C 13 63.745 . . . . . . . . 9 S CB . 28045 1 42 . 1 . 1 9 9 SER N N 15 116.758 . . . . . . . . 9 S N . 28045 1 43 . 1 . 1 10 10 LYS H H 1 8.390 . . . . . . . . 10 K HN . 28045 1 44 . 1 . 1 10 10 LYS C C 13 175.918 . . . . . . . . 10 K C . 28045 1 45 . 1 . 1 10 10 LYS CA C 13 56.302 . . . . . . . . 10 K CA . 28045 1 46 . 1 . 1 10 10 LYS CB C 13 32.900 . . . . . . . . 10 K CB . 28045 1 47 . 1 . 1 10 10 LYS N N 15 123.673 . . . . . . . . 10 K N . 28045 1 48 . 1 . 1 11 11 ALA H H 1 8.308 . . . . . . . . 11 A HN . 28045 1 49 . 1 . 1 11 11 ALA C C 13 177.401 . . . . . . . . 11 A C . 28045 1 50 . 1 . 1 11 11 ALA CA C 13 52.712 . . . . . . . . 11 A CA . 28045 1 51 . 1 . 1 11 11 ALA CB C 13 19.153 . . . . . . . . 11 A CB . 28045 1 52 . 1 . 1 11 11 ALA N N 15 125.250 . . . . . . . . 11 A N . 28045 1 53 . 1 . 1 12 12 LYS H H 1 8.346 . . . . . . . . 12 K HN . 28045 1 54 . 1 . 1 12 12 LYS C C 13 176.157 . . . . . . . . 12 K C . 28045 1 55 . 1 . 1 12 12 LYS CA C 13 56.489 . . . . . . . . 12 K CA . 28045 1 56 . 1 . 1 12 12 LYS CB C 13 32.915 . . . . . . . . 12 K CB . 28045 1 57 . 1 . 1 12 12 LYS N N 15 120.852 . . . . . . . . 12 K N . 28045 1 58 . 1 . 1 13 13 GLU H H 1 8.437 . . . . . . . . 13 E HN . 28045 1 59 . 1 . 1 13 13 GLU C C 13 176.453 . . . . . . . . 13 E C . 28045 1 60 . 1 . 1 13 13 GLU CA C 13 56.707 . . . . . . . . 13 E CA . 28045 1 61 . 1 . 1 13 13 GLU CB C 13 30.079 . . . . . . . . 13 E CB . 28045 1 62 . 1 . 1 13 13 GLU N N 15 122.160 . . . . . . . . 13 E N . 28045 1 63 . 1 . 1 14 14 GLY H H 1 8.471 . . . . . . . . 14 G HN . 28045 1 64 . 1 . 1 14 14 GLY C C 13 173.501 . . . . . . . . 14 G C . 28045 1 65 . 1 . 1 14 14 GLY CA C 13 45.280 . . . . . . . . 14 G CA . 28045 1 66 . 1 . 1 14 14 GLY N N 15 110.086 . . . . . . . . 14 G N . 28045 1 67 . 1 . 1 15 15 VAL H H 1 7.989 . . . . . . . . 15 V HN . 28045 1 68 . 1 . 1 15 15 VAL C C 13 175.956 . . . . . . . . 15 V C . 28045 1 69 . 1 . 1 15 15 VAL CA C 13 62.581 . . . . . . . . 15 V CA . 28045 1 70 . 1 . 1 15 15 VAL CB C 13 32.654 . . . . . . . . 15 V CB . 28045 1 71 . 1 . 1 15 15 VAL N N 15 120.118 . . . . . . . . 15 V N . 28045 1 72 . 1 . 1 16 16 VAL H H 1 8.294 . . . . . . . . 16 V HN . 28045 1 73 . 1 . 1 16 16 VAL C C 13 175.497 . . . . . . . . 16 V C . 28045 1 74 . 1 . 1 16 16 VAL CA C 13 62.445 . . . . . . . . 16 V CA . 28045 1 75 . 1 . 1 16 16 VAL CB C 13 32.637 . . . . . . . . 16 V CB . 28045 1 76 . 1 . 1 16 16 VAL N N 15 125.184 . . . . . . . . 16 V N . 28045 1 77 . 1 . 1 17 17 ALA H H 1 8.449 . . . . . . . . 17 A HN . 28045 1 78 . 1 . 1 17 17 ALA C C 13 177.197 . . . . . . . . 17 A C . 28045 1 79 . 1 . 1 17 17 ALA CA C 13 52.560 . . . . . . . . 17 A CA . 28045 1 80 . 1 . 1 17 17 ALA CB C 13 19.056 . . . . . . . . 17 A CB . 28045 1 81 . 1 . 1 17 17 ALA N N 15 128.402 . . . . . . . . 17 A N . 28045 1 82 . 1 . 1 18 18 ALA H H 1 8.316 . . . . . . . . 18 A HN . 28045 1 83 . 1 . 1 18 18 ALA C C 13 177.405 . . . . . . . . 18 A C . 28045 1 84 . 1 . 1 18 18 ALA CA C 13 52.741 . . . . . . . . 18 A CA . 28045 1 85 . 1 . 1 18 18 ALA CB C 13 19.049 . . . . . . . . 18 A CB . 28045 1 86 . 1 . 1 18 18 ALA N N 15 123.636 . . . . . . . . 18 A N . 28045 1 87 . 1 . 1 19 19 ALA H H 1 8.278 . . . . . . . . 19 A HN . 28045 1 88 . 1 . 1 19 19 ALA C C 13 177.664 . . . . . . . . 19 A C . 28045 1 89 . 1 . 1 19 19 ALA CA C 13 52.730 . . . . . . . . 19 A CA . 28045 1 90 . 1 . 1 19 19 ALA CB C 13 19.034 . . . . . . . . 19 A CB . 28045 1 91 . 1 . 1 19 19 ALA N N 15 123.044 . . . . . . . . 19 A N . 28045 1 92 . 1 . 1 20 20 GLU H H 1 8.322 . . . . . . . . 20 E HN . 28045 1 93 . 1 . 1 20 20 GLU C C 13 176.381 . . . . . . . . 20 E C . 28045 1 94 . 1 . 1 20 20 GLU CA C 13 56.694 . . . . . . . . 20 E CA . 28045 1 95 . 1 . 1 20 20 GLU CB C 13 29.971 . . . . . . . . 20 E CB . 28045 1 96 . 1 . 1 20 20 GLU N N 15 119.986 . . . . . . . . 20 E N . 28045 1 97 . 1 . 1 21 21 LYS H H 1 8.342 . . . . . . . . 21 K HN . 28045 1 98 . 1 . 1 21 21 LYS C C 13 176.611 . . . . . . . . 21 K C . 28045 1 99 . 1 . 1 21 21 LYS CA C 13 56.701 . . . . . . . . 21 K CA . 28045 1 100 . 1 . 1 21 21 LYS CB C 13 32.839 . . . . . . . . 21 K CB . 28045 1 101 . 1 . 1 21 21 LYS N N 15 122.253 . . . . . . . . 21 K N . 28045 1 102 . 1 . 1 22 22 THR H H 1 8.132 . . . . . . . . 22 T HN . 28045 1 103 . 1 . 1 22 22 THR C C 13 174.184 . . . . . . . . 22 T C . 28045 1 104 . 1 . 1 22 22 THR CA C 13 62.369 . . . . . . . . 22 T CA . 28045 1 105 . 1 . 1 22 22 THR CB C 13 69.776 . . . . . . . . 22 T CB . 28045 1 106 . 1 . 1 22 22 THR N N 15 115.179 . . . . . . . . 22 T N . 28045 1 107 . 1 . 1 23 23 LYS H H 1 8.357 . . . . . . . . 23 K HN . 28045 1 108 . 1 . 1 23 23 LYS C C 13 176.166 . . . . . . . . 23 K C . 28045 1 109 . 1 . 1 23 23 LYS CA C 13 56.713 . . . . . . . . 23 K CA . 28045 1 110 . 1 . 1 23 23 LYS CB C 13 32.856 . . . . . . . . 23 K CB . 28045 1 111 . 1 . 1 23 23 LYS N N 15 123.741 . . . . . . . . 23 K N . 28045 1 112 . 1 . 1 24 24 GLN H H 1 8.432 . . . . . . . . 24 Q HN . 28045 1 113 . 1 . 1 24 24 GLN C C 13 176.100 . . . . . . . . 24 Q C . 28045 1 114 . 1 . 1 24 24 GLN CA C 13 56.214 . . . . . . . . 24 Q CA . 28045 1 115 . 1 . 1 24 24 GLN CB C 13 29.405 . . . . . . . . 24 Q CB . 28045 1 116 . 1 . 1 24 24 GLN N N 15 121.714 . . . . . . . . 24 Q N . 28045 1 117 . 1 . 1 25 25 GLY H H 1 8.489 . . . . . . . . 25 G HN . 28045 1 118 . 1 . 1 25 25 GLY C C 13 173.716 . . . . . . . . 25 G C . 28045 1 119 . 1 . 1 25 25 GLY CA C 13 45.307 . . . . . . . . 25 G CA . 28045 1 120 . 1 . 1 25 25 GLY N N 15 110.488 . . . . . . . . 25 G N . 28045 1 121 . 1 . 1 26 26 VAL H H 1 8.023 . . . . . . . . 26 V HN . 28045 1 122 . 1 . 1 26 26 VAL C C 13 175.820 . . . . . . . . 26 V C . 28045 1 123 . 1 . 1 26 26 VAL CA C 13 62.560 . . . . . . . . 26 V CA . 28045 1 124 . 1 . 1 26 26 VAL CB C 13 32.663 . . . . . . . . 26 V CB . 28045 1 125 . 1 . 1 26 26 VAL N N 15 119.772 . . . . . . . . 26 V N . 28045 1 126 . 1 . 1 27 27 ALA H H 1 8.435 . . . . . . . . 27 A HN . 28045 1 127 . 1 . 1 27 27 ALA C C 13 177.589 . . . . . . . . 27 A C . 28045 1 128 . 1 . 1 27 27 ALA CA C 13 52.806 . . . . . . . . 27 A CA . 28045 1 129 . 1 . 1 27 27 ALA CB C 13 19.017 . . . . . . . . 27 A CB . 28045 1 130 . 1 . 1 27 27 ALA N N 15 127.408 . . . . . . . . 27 A N . 28045 1 131 . 1 . 1 28 28 GLU H H 1 8.400 . . . . . . . . 28 E HN . 28045 1 132 . 1 . 1 28 28 GLU C C 13 176.070 . . . . . . . . 28 E C . 28045 1 133 . 1 . 1 28 28 GLU CA C 13 56.695 . . . . . . . . 28 E CA . 28045 1 134 . 1 . 1 28 28 GLU CB C 13 29.978 . . . . . . . . 28 E CB . 28045 1 135 . 1 . 1 28 28 GLU N N 15 120.506 . . . . . . . . 28 E N . 28045 1 136 . 1 . 1 29 29 ALA H H 1 8.318 . . . . . . . . 29 A HN . 28045 1 137 . 1 . 1 29 29 ALA C C 13 177.232 . . . . . . . . 29 A C . 28045 1 138 . 1 . 1 29 29 ALA CA C 13 52.718 . . . . . . . . 29 A CA . 28045 1 139 . 1 . 1 29 29 ALA CB C 13 19.041 . . . . . . . . 29 A CB . 28045 1 140 . 1 . 1 29 29 ALA N N 15 125.022 . . . . . . . . 29 A N . 28045 1 141 . 1 . 1 30 30 ALA H H 1 8.255 . . . . . . . . 30 A HN . 28045 1 142 . 1 . 1 30 30 ALA C C 13 177.963 . . . . . . . . 30 A C . 28045 1 143 . 1 . 1 30 30 ALA CA C 13 52.765 . . . . . . . . 30 A CA . 28045 1 144 . 1 . 1 30 30 ALA CB C 13 19.019 . . . . . . . . 30 A CB . 28045 1 145 . 1 . 1 30 30 ALA N N 15 123.096 . . . . . . . . 30 A N . 28045 1 146 . 1 . 1 31 31 GLY H H 1 8.337 . . . . . . . . 31 G HN . 28045 1 147 . 1 . 1 31 31 GLY C C 13 173.745 . . . . . . . . 31 G C . 28045 1 148 . 1 . 1 31 31 GLY CA C 13 45.312 . . . . . . . . 31 G CA . 28045 1 149 . 1 . 1 31 31 GLY N N 15 107.822 . . . . . . . . 31 G N . 28045 1 150 . 1 . 1 32 32 LYS H H 1 8.131 . . . . . . . . 32 K HN . 28045 1 151 . 1 . 1 32 32 LYS C C 13 176.507 . . . . . . . . 32 K C . 28045 1 152 . 1 . 1 32 32 LYS CA C 13 56.322 . . . . . . . . 32 K CA . 28045 1 153 . 1 . 1 32 32 LYS CB C 13 33.040 . . . . . . . . 32 K CB . 28045 1 154 . 1 . 1 32 32 LYS N N 15 120.788 . . . . . . . . 32 K N . 28045 1 155 . 1 . 1 33 33 THR H H 1 8.225 . . . . . . . . 33 T HN . 28045 1 156 . 1 . 1 33 33 THR C C 13 174.100 . . . . . . . . 33 T C . 28045 1 157 . 1 . 1 33 33 THR CA C 13 61.996 . . . . . . . . 33 T CA . 28045 1 158 . 1 . 1 33 33 THR CB C 13 69.892 . . . . . . . . 33 T CB . 28045 1 159 . 1 . 1 33 33 THR N N 15 115.768 . . . . . . . . 33 T N . 28045 1 160 . 1 . 1 34 34 LYS H H 1 8.463 . . . . . . . . 34 K HN . 28045 1 161 . 1 . 1 34 34 LYS C C 13 176.143 . . . . . . . . 34 K C . 28045 1 162 . 1 . 1 34 34 LYS CA C 13 56.549 . . . . . . . . 34 K CA . 28045 1 163 . 1 . 1 34 34 LYS CB C 13 32.930 . . . . . . . . 34 K CB . 28045 1 164 . 1 . 1 34 34 LYS N N 15 124.002 . . . . . . . . 34 K N . 28045 1 165 . 1 . 1 35 35 GLU H H 1 8.527 . . . . . . . . 35 E HN . 28045 1 166 . 1 . 1 35 35 GLU C C 13 176.114 . . . . . . . . 35 E C . 28045 1 167 . 1 . 1 35 35 GLU CA C 13 56.516 . . . . . . . . 35 E CA . 28045 1 168 . 1 . 1 35 35 GLU CB C 13 29.947 . . . . . . . . 35 E CB . 28045 1 169 . 1 . 1 35 35 GLU N N 15 122.430 . . . . . . . . 35 E N . 28045 1 170 . 1 . 1 36 36 SER H H 1 8.471 . . . . . . . . 36 S HN . 28045 1 171 . 1 . 1 36 36 SER C C 13 174.647 . . . . . . . . 36 S C . 28045 1 172 . 1 . 1 36 36 SER CA C 13 58.677 . . . . . . . . 36 S CA . 28045 1 173 . 1 . 1 36 36 SER CB C 13 63.852 . . . . . . . . 36 S CB . 28045 1 174 . 1 . 1 36 36 SER N N 15 117.335 . . . . . . . . 36 S N . 28045 1 175 . 1 . 1 37 37 GLY H H 1 8.508 . . . . . . . . 37 G HN . 28045 1 176 . 1 . 1 37 37 GLY C C 13 173.900 . . . . . . . . 37 G C . 28045 1 177 . 1 . 1 37 37 GLY CA C 13 45.346 . . . . . . . . 37 G CA . 28045 1 178 . 1 . 1 37 37 GLY N N 15 111.064 . . . . . . . . 37 G N . 28045 1 179 . 1 . 1 41 41 GLY C C 13 173.750 . . . . . . . . 41 G C . 28045 1 180 . 1 . 1 41 41 GLY CA C 13 45.289 . . . . . . . . 41 G CA . 28045 1 181 . 1 . 1 42 42 SER H H 1 8.229 . . . . . . . . 42 S HN . 28045 1 182 . 1 . 1 42 42 SER C C 13 174.376 . . . . . . . . 42 S C . 28045 1 183 . 1 . 1 42 42 SER CA C 13 58.386 . . . . . . . . 42 S CA . 28045 1 184 . 1 . 1 42 42 SER CB C 13 63.822 . . . . . . . . 42 S CB . 28045 1 185 . 1 . 1 42 42 SER N N 15 115.669 . . . . . . . . 42 S N . 28045 1 186 . 1 . 1 43 43 LYS H H 1 8.539 . . . . . . . . 43 K HN . 28045 1 187 . 1 . 1 43 43 LYS C C 13 176.426 . . . . . . . . 43 K C . 28045 1 188 . 1 . 1 43 43 LYS CA C 13 56.442 . . . . . . . . 43 K CA . 28045 1 189 . 1 . 1 43 43 LYS CB C 13 32.845 . . . . . . . . 43 K CB . 28045 1 190 . 1 . 1 43 43 LYS N N 15 123.544 . . . . . . . . 43 K N . 28045 1 191 . 1 . 1 44 44 THR H H 1 8.200 . . . . . . . . 44 T HN . 28045 1 192 . 1 . 1 44 44 THR C C 13 174.637 . . . . . . . . 44 T C . 28045 1 193 . 1 . 1 44 44 THR CA C 13 61.941 . . . . . . . . 44 T CA . 28045 1 194 . 1 . 1 44 44 THR CB C 13 69.792 . . . . . . . . 44 T CB . 28045 1 195 . 1 . 1 44 44 THR N N 15 114.662 . . . . . . . . 44 T N . 28045 1 196 . 1 . 1 45 45 GLY H H 1 8.467 . . . . . . . . 45 G HN . 28045 1 197 . 1 . 1 45 45 GLY C C 13 173.829 . . . . . . . . 45 G C . 28045 1 198 . 1 . 1 45 45 GLY CA C 13 45.286 . . . . . . . . 45 G CA . 28045 1 199 . 1 . 1 45 45 GLY N N 15 111.399 . . . . . . . . 45 G N . 28045 1 200 . 1 . 1 46 46 SER H H 1 8.377 . . . . . . . . 46 S HN . 28045 1 201 . 1 . 1 46 46 SER C C 13 174.701 . . . . . . . . 46 S C . 28045 1 202 . 1 . 1 46 46 SER CA C 13 58.626 . . . . . . . . 46 S CA . 28045 1 203 . 1 . 1 46 46 SER CB C 13 63.878 . . . . . . . . 46 S CB . 28045 1 204 . 1 . 1 46 46 SER N N 15 115.828 . . . . . . . . 46 S N . 28045 1 205 . 1 . 1 55 55 GLY C C 13 173.929 . . . . . . . . 55 G C . 28045 1 206 . 1 . 1 55 55 GLY CA C 13 45.369 . . . . . . . . 55 G CA . 28045 1 207 . 1 . 1 56 56 SER H H 1 8.322 . . . . . . . . 56 S HN . 28045 1 208 . 1 . 1 56 56 SER C C 13 174.700 . . . . . . . . 56 S C . 28045 1 209 . 1 . 1 56 56 SER CA C 13 58.647 . . . . . . . . 56 S CA . 28045 1 210 . 1 . 1 56 56 SER CB C 13 63.844 . . . . . . . . 56 S CB . 28045 1 211 . 1 . 1 56 56 SER N N 15 115.755 . . . . . . . . 56 S N . 28045 1 212 . 1 . 1 57 57 GLY H H 1 8.548 . . . . . . . . 57 G HN . 28045 1 213 . 1 . 1 57 57 GLY C C 13 173.638 . . . . . . . . 57 G C . 28045 1 214 . 1 . 1 57 57 GLY CA C 13 45.334 . . . . . . . . 57 G CA . 28045 1 215 . 1 . 1 57 57 GLY N N 15 111.023 . . . . . . . . 57 G N . 28045 1 216 . 1 . 1 58 58 LYS H H 1 8.185 . . . . . . . . 58 K HN . 28045 1 217 . 1 . 1 58 58 LYS C C 13 176.487 . . . . . . . . 58 K C . 28045 1 218 . 1 . 1 58 58 LYS CA C 13 56.279 . . . . . . . . 58 K CA . 28045 1 219 . 1 . 1 58 58 LYS CB C 13 33.133 . . . . . . . . 58 K CB . 28045 1 220 . 1 . 1 58 58 LYS N N 15 120.831 . . . . . . . . 58 K N . 28045 1 221 . 1 . 1 59 59 THR H H 1 8.239 . . . . . . . . 59 T HN . 28045 1 222 . 1 . 1 59 59 THR C C 13 174.062 . . . . . . . . 59 T C . 28045 1 223 . 1 . 1 59 59 THR CA C 13 61.914 . . . . . . . . 59 T CA . 28045 1 224 . 1 . 1 59 59 THR CB C 13 69.873 . . . . . . . . 59 T CB . 28045 1 225 . 1 . 1 59 59 THR N N 15 115.829 . . . . . . . . 59 T N . 28045 1 226 . 1 . 1 60 60 LYS H H 1 8.453 . . . . . . . . 60 K HN . 28045 1 227 . 1 . 1 60 60 LYS C C 13 176.056 . . . . . . . . 60 K C . 28045 1 228 . 1 . 1 60 60 LYS CA C 13 56.606 . . . . . . . . 60 K CA . 28045 1 229 . 1 . 1 60 60 LYS CB C 13 32.889 . . . . . . . . 60 K CB . 28045 1 230 . 1 . 1 60 60 LYS N N 15 123.753 . . . . . . . . 60 K N . 28045 1 231 . 1 . 1 61 61 GLU H H 1 8.470 . . . . . . . . 61 E HN . 28045 1 232 . 1 . 1 61 61 GLU C C 13 175.782 . . . . . . . . 61 E C . 28045 1 233 . 1 . 1 61 61 GLU CA C 13 56.620 . . . . . . . . 61 E CA . 28045 1 234 . 1 . 1 61 61 GLU CB C 13 29.954 . . . . . . . . 61 E CB . 28045 1 235 . 1 . 1 61 61 GLU N N 15 122.250 . . . . . . . . 61 E N . 28045 1 236 . 1 . 1 62 62 GLN H H 1 8.448 . . . . . . . . 62 Q HN . 28045 1 237 . 1 . 1 62 62 GLN C C 13 175.385 . . . . . . . . 62 Q C . 28045 1 238 . 1 . 1 62 62 GLN CA C 13 55.726 . . . . . . . . 62 Q CA . 28045 1 239 . 1 . 1 62 62 GLN CB C 13 29.465 . . . . . . . . 62 Q CB . 28045 1 240 . 1 . 1 62 62 GLN N N 15 121.901 . . . . . . . . 62 Q N . 28045 1 241 . 1 . 1 63 63 VAL H H 1 8.299 . . . . . . . . 63 V HN . 28045 1 242 . 1 . 1 63 63 VAL C C 13 175.770 . . . . . . . . 63 V C . 28045 1 243 . 1 . 1 63 63 VAL CA C 13 62.359 . . . . . . . . 63 V CA . 28045 1 244 . 1 . 1 63 63 VAL CB C 13 32.760 . . . . . . . . 63 V CB . 28045 1 245 . 1 . 1 63 63 VAL N N 15 121.992 . . . . . . . . 63 V N . 28045 1 246 . 1 . 1 64 64 THR H H 1 8.315 . . . . . . . . 64 T HN . 28045 1 247 . 1 . 1 64 64 THR C C 13 173.488 . . . . . . . . 64 T C . 28045 1 248 . 1 . 1 64 64 THR CA C 13 61.727 . . . . . . . . 64 T CA . 28045 1 249 . 1 . 1 64 64 THR CB C 13 69.891 . . . . . . . . 64 T CB . 28045 1 250 . 1 . 1 64 64 THR N N 15 118.134 . . . . . . . . 64 T N . 28045 1 251 . 1 . 1 65 65 ASN H H 1 8.533 . . . . . . . . 65 N HN . 28045 1 252 . 1 . 1 65 65 ASN C C 13 174.689 . . . . . . . . 65 N C . 28045 1 253 . 1 . 1 65 65 ASN CA C 13 53.076 . . . . . . . . 65 N CA . 28045 1 254 . 1 . 1 65 65 ASN CB C 13 38.890 . . . . . . . . 65 N CB . 28045 1 255 . 1 . 1 65 65 ASN N N 15 121.830 . . . . . . . . 65 N N . 28045 1 256 . 1 . 1 66 66 VAL H H 1 8.253 . . . . . . . . 66 V HN . 28045 1 257 . 1 . 1 66 66 VAL C C 13 176.324 . . . . . . . . 66 V C . 28045 1 258 . 1 . 1 66 66 VAL CA C 13 62.614 . . . . . . . . 66 V CA . 28045 1 259 . 1 . 1 66 66 VAL CB C 13 32.454 . . . . . . . . 66 V CB . 28045 1 260 . 1 . 1 66 66 VAL N N 15 120.733 . . . . . . . . 66 V N . 28045 1 261 . 1 . 1 67 67 GLY H H 1 8.565 . . . . . . . . 67 G HN . 28045 1 262 . 1 . 1 67 67 GLY C C 13 174.137 . . . . . . . . 67 G C . 28045 1 263 . 1 . 1 67 67 GLY CA C 13 45.306 . . . . . . . . 67 G CA . 28045 1 264 . 1 . 1 67 67 GLY N N 15 112.649 . . . . . . . . 67 G N . 28045 1 265 . 1 . 1 68 68 GLY H H 1 8.242 . . . . . . . . 68 G HN . 28045 1 266 . 1 . 1 68 68 GLY C C 13 173.210 . . . . . . . . 68 G C . 28045 1 267 . 1 . 1 68 68 GLY CA C 13 44.968 . . . . . . . . 68 G CA . 28045 1 268 . 1 . 1 68 68 GLY N N 15 108.809 . . . . . . . . 68 G N . 28045 1 269 . 1 . 1 69 69 ALA H H 1 8.171 . . . . . . . . 69 A HN . 28045 1 270 . 1 . 1 69 69 ALA C C 13 177.121 . . . . . . . . 69 A C . 28045 1 271 . 1 . 1 69 69 ALA CA C 13 52.265 . . . . . . . . 69 A CA . 28045 1 272 . 1 . 1 69 69 ALA CB C 13 19.315 . . . . . . . . 69 A CB . 28045 1 273 . 1 . 1 69 69 ALA N N 15 123.765 . . . . . . . . 69 A N . 28045 1 274 . 1 . 1 70 70 VAL H H 1 8.225 . . . . . . . . 70 V HN . 28045 1 275 . 1 . 1 70 70 VAL C C 13 175.790 . . . . . . . . 70 V C . 28045 1 276 . 1 . 1 70 70 VAL CA C 13 62.390 . . . . . . . . 70 V CA . 28045 1 277 . 1 . 1 70 70 VAL CB C 13 32.645 . . . . . . . . 70 V CB . 28045 1 278 . 1 . 1 70 70 VAL N N 15 120.505 . . . . . . . . 70 V N . 28045 1 279 . 1 . 1 71 71 VAL H H 1 8.399 . . . . . . . . 71 V HN . 28045 1 280 . 1 . 1 71 71 VAL C C 13 175.759 . . . . . . . . 71 V C . 28045 1 281 . 1 . 1 71 71 VAL CA C 13 62.123 . . . . . . . . 71 V CA . 28045 1 282 . 1 . 1 71 71 VAL CB C 13 32.706 . . . . . . . . 71 V CB . 28045 1 283 . 1 . 1 71 71 VAL N N 15 125.415 . . . . . . . . 71 V N . 28045 1 284 . 1 . 1 72 72 THR H H 1 8.315 . . . . . . . . 72 T HN . 28045 1 285 . 1 . 1 72 72 THR C C 13 174.381 . . . . . . . . 72 T C . 28045 1 286 . 1 . 1 72 72 THR CA C 13 61.890 . . . . . . . . 72 T CA . 28045 1 287 . 1 . 1 72 72 THR CB C 13 69.886 . . . . . . . . 72 T CB . 28045 1 288 . 1 . 1 72 72 THR N N 15 118.657 . . . . . . . . 72 T N . 28045 1 289 . 1 . 1 73 73 GLY H H 1 8.445 . . . . . . . . 73 G HN . 28045 1 290 . 1 . 1 73 73 GLY C C 13 173.483 . . . . . . . . 73 G C . 28045 1 291 . 1 . 1 73 73 GLY CA C 13 45.215 . . . . . . . . 73 G CA . 28045 1 292 . 1 . 1 73 73 GLY N N 15 111.336 . . . . . . . . 73 G N . 28045 1 293 . 1 . 1 74 74 VAL H H 1 8.090 . . . . . . . . 74 V HN . 28045 1 294 . 1 . 1 74 74 VAL C C 13 176.021 . . . . . . . . 74 V C . 28045 1 295 . 1 . 1 74 74 VAL CA C 13 62.347 . . . . . . . . 74 V CA . 28045 1 296 . 1 . 1 74 74 VAL CB C 13 32.796 . . . . . . . . 74 V CB . 28045 1 297 . 1 . 1 74 74 VAL N N 15 119.493 . . . . . . . . 74 V N . 28045 1 298 . 1 . 1 75 75 THR H H 1 8.303 . . . . . . . . 75 T HN . 28045 1 299 . 1 . 1 75 75 THR C C 13 173.544 . . . . . . . . 75 T C . 28045 1 300 . 1 . 1 75 75 THR CA C 13 61.908 . . . . . . . . 75 T CA . 28045 1 301 . 1 . 1 75 75 THR CB C 13 69.771 . . . . . . . . 75 T CB . 28045 1 302 . 1 . 1 75 75 THR N N 15 118.887 . . . . . . . . 75 T N . 28045 1 303 . 1 . 1 76 76 ALA H H 1 8.374 . . . . . . . . 76 A HN . 28045 1 304 . 1 . 1 76 76 ALA C C 13 177.036 . . . . . . . . 76 A C . 28045 1 305 . 1 . 1 76 76 ALA CA C 13 52.423 . . . . . . . . 76 A CA . 28045 1 306 . 1 . 1 76 76 ALA CB C 13 19.271 . . . . . . . . 76 A CB . 28045 1 307 . 1 . 1 76 76 ALA N N 15 127.373 . . . . . . . . 76 A N . 28045 1 308 . 1 . 1 77 77 VAL H H 1 8.147 . . . . . . . . 77 V HN . 28045 1 309 . 1 . 1 77 77 VAL C C 13 175.484 . . . . . . . . 77 V C . 28045 1 310 . 1 . 1 77 77 VAL CA C 13 62.227 . . . . . . . . 77 V CA . 28045 1 311 . 1 . 1 77 77 VAL CB C 13 32.769 . . . . . . . . 77 V CB . 28045 1 312 . 1 . 1 77 77 VAL N N 15 120.028 . . . . . . . . 77 V N . 28045 1 313 . 1 . 1 78 78 ALA H H 1 8.412 . . . . . . . . 78 A HN . 28045 1 314 . 1 . 1 78 78 ALA C C 13 177.109 . . . . . . . . 78 A C . 28045 1 315 . 1 . 1 78 78 ALA CA C 13 52.508 . . . . . . . . 78 A CA . 28045 1 316 . 1 . 1 78 78 ALA CB C 13 19.102 . . . . . . . . 78 A CB . 28045 1 317 . 1 . 1 78 78 ALA N N 15 128.125 . . . . . . . . 78 A N . 28045 1 318 . 1 . 1 79 79 GLN H H 1 8.394 . . . . . . . . 79 Q HN . 28045 1 319 . 1 . 1 79 79 GLN C C 13 175.433 . . . . . . . . 79 Q C . 28045 1 320 . 1 . 1 79 79 GLN CA C 13 55.673 . . . . . . . . 79 Q CA . 28045 1 321 . 1 . 1 79 79 GLN CB C 13 29.571 . . . . . . . . 79 Q CB . 28045 1 322 . 1 . 1 79 79 GLN N N 15 120.303 . . . . . . . . 79 Q N . 28045 1 323 . 1 . 1 80 80 LYS H H 1 8.441 . . . . . . . . 80 K HN . 28045 1 324 . 1 . 1 80 80 LYS C C 13 176.153 . . . . . . . . 80 K C . 28045 1 325 . 1 . 1 80 80 LYS CA C 13 56.398 . . . . . . . . 80 K CA . 28045 1 326 . 1 . 1 80 80 LYS CB C 13 33.123 . . . . . . . . 80 K CB . 28045 1 327 . 1 . 1 80 80 LYS N N 15 123.228 . . . . . . . . 80 K N . 28045 1 328 . 1 . 1 81 81 THR H H 1 8.291 . . . . . . . . 81 T HN . 28045 1 329 . 1 . 1 81 81 THR C C 13 173.906 . . . . . . . . 81 T C . 28045 1 330 . 1 . 1 81 81 THR CA C 13 61.905 . . . . . . . . 81 T CA . 28045 1 331 . 1 . 1 81 81 THR CB C 13 69.899 . . . . . . . . 81 T CB . 28045 1 332 . 1 . 1 81 81 THR N N 15 116.879 . . . . . . . . 81 T N . 28045 1 333 . 1 . 1 82 82 VAL H H 1 8.310 . . . . . . . . 82 V HN . 28045 1 334 . 1 . 1 82 82 VAL C C 13 175.600 . . . . . . . . 82 V C . 28045 1 335 . 1 . 1 82 82 VAL CA C 13 62.251 . . . . . . . . 82 V CA . 28045 1 336 . 1 . 1 82 82 VAL CB C 13 32.751 . . . . . . . . 82 V CB . 28045 1 337 . 1 . 1 82 82 VAL N N 15 123.028 . . . . . . . . 82 V N . 28045 1 338 . 1 . 1 83 83 GLU H H 1 8.569 . . . . . . . . 83 E HN . 28045 1 339 . 1 . 1 83 83 GLU C C 13 176.412 . . . . . . . . 83 E C . 28045 1 340 . 1 . 1 83 83 GLU CA C 13 56.644 . . . . . . . . 83 E CA . 28045 1 341 . 1 . 1 83 83 GLU CB C 13 29.944 . . . . . . . . 83 E CB . 28045 1 342 . 1 . 1 83 83 GLU N N 15 125.171 . . . . . . . . 83 E N . 28045 1 343 . 1 . 1 84 84 GLY H H 1 8.522 . . . . . . . . 84 G HN . 28045 1 344 . 1 . 1 84 84 GLY C C 13 173.583 . . . . . . . . 84 G C . 28045 1 345 . 1 . 1 84 84 GLY CA C 13 45.245 . . . . . . . . 84 G CA . 28045 1 346 . 1 . 1 84 84 GLY N N 15 110.708 . . . . . . . . 84 G N . 28045 1 347 . 1 . 1 85 85 ALA H H 1 8.276 . . . . . . . . 85 A HN . 28045 1 348 . 1 . 1 85 85 ALA C C 13 177.956 . . . . . . . . 85 A C . 28045 1 349 . 1 . 1 85 85 ALA CA C 13 52.897 . . . . . . . . 85 A CA . 28045 1 350 . 1 . 1 85 85 ALA CB C 13 19.142 . . . . . . . . 85 A CB . 28045 1 351 . 1 . 1 85 85 ALA N N 15 123.963 . . . . . . . . 85 A N . 28045 1 352 . 1 . 1 86 86 GLY H H 1 8.506 . . . . . . . . 86 G HN . 28045 1 353 . 1 . 1 86 86 GLY C C 13 173.757 . . . . . . . . 86 G C . 28045 1 354 . 1 . 1 86 86 GLY CA C 13 45.272 . . . . . . . . 86 G CA . 28045 1 355 . 1 . 1 86 86 GLY N N 15 108.189 . . . . . . . . 86 G N . 28045 1 356 . 1 . 1 87 87 SER H H 1 8.156 . . . . . . . . 87 S HN . 28045 1 357 . 1 . 1 87 87 SER C C 13 174.189 . . . . . . . . 87 S C . 28045 1 358 . 1 . 1 87 87 SER CA C 13 58.394 . . . . . . . . 87 S CA . 28045 1 359 . 1 . 1 87 87 SER CB C 13 63.852 . . . . . . . . 87 S CB . 28045 1 360 . 1 . 1 87 87 SER N N 15 115.687 . . . . . . . . 87 S N . 28045 1 361 . 1 . 1 88 88 ILE H H 1 8.200 . . . . . . . . 88 I HN . 28045 1 362 . 1 . 1 88 88 ILE C C 13 175.723 . . . . . . . . 88 I C . 28045 1 363 . 1 . 1 88 88 ILE CA C 13 61.276 . . . . . . . . 88 I CA . 28045 1 364 . 1 . 1 88 88 ILE CB C 13 38.603 . . . . . . . . 88 I CB . 28045 1 365 . 1 . 1 88 88 ILE N N 15 122.744 . . . . . . . . 88 I N . 28045 1 366 . 1 . 1 89 89 ALA H H 1 8.354 . . . . . . . . 89 A HN . 28045 1 367 . 1 . 1 89 89 ALA C C 13 177.026 . . . . . . . . 89 A C . 28045 1 368 . 1 . 1 89 89 ALA CA C 13 52.599 . . . . . . . . 89 A CA . 28045 1 369 . 1 . 1 89 89 ALA CB C 13 19.038 . . . . . . . . 89 A CB . 28045 1 370 . 1 . 1 89 89 ALA N N 15 128.033 . . . . . . . . 89 A N . 28045 1 371 . 1 . 1 90 90 ALA H H 1 8.213 . . . . . . . . 90 A HN . 28045 1 372 . 1 . 1 90 90 ALA C C 13 177.136 . . . . . . . . 90 A C . 28045 1 373 . 1 . 1 90 90 ALA CA C 13 52.398 . . . . . . . . 90 A CA . 28045 1 374 . 1 . 1 90 90 ALA CB C 13 19.123 . . . . . . . . 90 A CB . 28045 1 375 . 1 . 1 90 90 ALA N N 15 123.332 . . . . . . . . 90 A N . 28045 1 376 . 1 . 1 91 91 ALA H H 1 8.295 . . . . . . . . 91 A HN . 28045 1 377 . 1 . 1 91 91 ALA C C 13 177.593 . . . . . . . . 91 A C . 28045 1 378 . 1 . 1 91 91 ALA CA C 13 52.611 . . . . . . . . 91 A CA . 28045 1 379 . 1 . 1 91 91 ALA CB C 13 19.098 . . . . . . . . 91 A CB . 28045 1 380 . 1 . 1 91 91 ALA N N 15 123.398 . . . . . . . . 91 A N . 28045 1 381 . 1 . 1 92 92 THR H H 1 8.093 . . . . . . . . 92 T HN . 28045 1 382 . 1 . 1 92 92 THR C C 13 174.606 . . . . . . . . 92 T C . 28045 1 383 . 1 . 1 92 92 THR CA C 13 62.009 . . . . . . . . 92 T CA . 28045 1 384 . 1 . 1 92 92 THR CB C 13 69.825 . . . . . . . . 92 T CB . 28045 1 385 . 1 . 1 92 92 THR N N 15 112.571 . . . . . . . . 92 T N . 28045 1 386 . 1 . 1 93 93 GLY H H 1 8.310 . . . . . . . . 93 G HN . 28045 1 387 . 1 . 1 93 93 GLY C C 13 173.099 . . . . . . . . 93 G C . 28045 1 388 . 1 . 1 93 93 GLY CA C 13 45.152 . . . . . . . . 93 G CA . 28045 1 389 . 1 . 1 93 93 GLY N N 15 110.658 . . . . . . . . 93 G N . 28045 1 390 . 1 . 1 94 94 PHE H H 1 8.096 . . . . . . . . 94 F HN . 28045 1 391 . 1 . 1 94 94 PHE C C 13 174.942 . . . . . . . . 94 F C . 28045 1 392 . 1 . 1 94 94 PHE CA C 13 57.776 . . . . . . . . 94 F CA . 28045 1 393 . 1 . 1 94 94 PHE CB C 13 39.670 . . . . . . . . 94 F CB . 28045 1 394 . 1 . 1 94 94 PHE N N 15 120.288 . . . . . . . . 94 F N . 28045 1 395 . 1 . 1 95 95 VAL H H 1 8.065 . . . . . . . . 95 V HN . 28045 1 396 . 1 . 1 95 95 VAL C C 13 174.900 . . . . . . . . 95 V C . 28045 1 397 . 1 . 1 95 95 VAL CA C 13 61.978 . . . . . . . . 95 V CA . 28045 1 398 . 1 . 1 95 95 VAL CB C 13 33.081 . . . . . . . . 95 V CB . 28045 1 399 . 1 . 1 95 95 VAL N N 15 123.633 . . . . . . . . 95 V N . 28045 1 400 . 1 . 1 96 96 LYS H H 1 8.405 . . . . . . . . 96 K HN . 28045 1 401 . 1 . 1 96 96 LYS C C 13 175.908 . . . . . . . . 96 K C . 28045 1 402 . 1 . 1 96 96 LYS CA C 13 56.390 . . . . . . . . 96 K CA . 28045 1 403 . 1 . 1 96 96 LYS CB C 13 33.035 . . . . . . . . 96 K CB . 28045 1 404 . 1 . 1 96 96 LYS N N 15 126.391 . . . . . . . . 96 K N . 28045 1 405 . 1 . 1 97 97 LYS H H 1 8.478 . . . . . . . . 97 K HN . 28045 1 406 . 1 . 1 97 97 LYS C C 13 175.850 . . . . . . . . 97 K C . 28045 1 407 . 1 . 1 97 97 LYS CA C 13 56.444 . . . . . . . . 97 K CA . 28045 1 408 . 1 . 1 97 97 LYS CB C 13 33.109 . . . . . . . . 97 K CB . 28045 1 409 . 1 . 1 97 97 LYS N N 15 123.754 . . . . . . . . 97 K N . 28045 1 410 . 1 . 1 98 98 ASP H H 1 8.429 . . . . . . . . 98 D HN . 28045 1 411 . 1 . 1 98 98 ASP C C 13 175.625 . . . . . . . . 98 D C . 28045 1 412 . 1 . 1 98 98 ASP CA C 13 54.295 . . . . . . . . 98 D CA . 28045 1 413 . 1 . 1 98 98 ASP CB C 13 40.761 . . . . . . . . 98 D CB . 28045 1 414 . 1 . 1 98 98 ASP N N 15 121.104 . . . . . . . . 98 D N . 28045 1 415 . 1 . 1 99 99 GLN H H 1 8.361 . . . . . . . . 99 Q HN . 28045 1 416 . 1 . 1 99 99 GLN C C 13 175.550 . . . . . . . . 99 Q C . 28045 1 417 . 1 . 1 99 99 GLN CA C 13 55.848 . . . . . . . . 99 Q CA . 28045 1 418 . 1 . 1 99 99 GLN CB C 13 29.335 . . . . . . . . 99 Q CB . 28045 1 419 . 1 . 1 99 99 GLN N N 15 120.201 . . . . . . . . 99 Q N . 28045 1 420 . 1 . 1 100 100 LEU H H 1 8.290 . . . . . . . . 100 L HN . 28045 1 421 . 1 . 1 100 100 LEU C C 13 177.446 . . . . . . . . 100 L C . 28045 1 422 . 1 . 1 100 100 LEU CA C 13 55.357 . . . . . . . . 100 L CA . 28045 1 423 . 1 . 1 100 100 LEU CB C 13 42.175 . . . . . . . . 100 L CB . 28045 1 424 . 1 . 1 100 100 LEU N N 15 122.726 . . . . . . . . 100 L N . 28045 1 425 . 1 . 1 101 101 GLY H H 1 8.462 . . . . . . . . 101 G HN . 28045 1 426 . 1 . 1 101 101 GLY C C 13 173.572 . . . . . . . . 101 G C . 28045 1 427 . 1 . 1 101 101 GLY CA C 13 45.290 . . . . . . . . 101 G CA . 28045 1 428 . 1 . 1 101 101 GLY N N 15 109.705 . . . . . . . . 101 G N . 28045 1 429 . 1 . 1 102 102 LYS H H 1 8.213 . . . . . . . . 102 K HN . 28045 1 430 . 1 . 1 102 102 LYS C C 13 175.930 . . . . . . . . 102 K C . 28045 1 431 . 1 . 1 102 102 LYS CA C 13 56.262 . . . . . . . . 102 K CA . 28045 1 432 . 1 . 1 102 102 LYS CB C 13 33.103 . . . . . . . . 102 K CB . 28045 1 433 . 1 . 1 102 102 LYS N N 15 120.748 . . . . . . . . 102 K N . 28045 1 434 . 1 . 1 103 103 ASN H H 1 8.621 . . . . . . . . 103 N HN . 28045 1 435 . 1 . 1 103 103 ASN C C 13 174.788 . . . . . . . . 103 N C . 28045 1 436 . 1 . 1 103 103 ASN CA C 13 53.319 . . . . . . . . 103 N CA . 28045 1 437 . 1 . 1 103 103 ASN CB C 13 38.668 . . . . . . . . 103 N CB . 28045 1 438 . 1 . 1 103 103 ASN N N 15 119.863 . . . . . . . . 103 N N . 28045 1 439 . 1 . 1 104 104 GLU H H 1 8.459 . . . . . . . . 104 E HN . 28045 1 440 . 1 . 1 104 104 GLU C C 13 175.882 . . . . . . . . 104 E C . 28045 1 441 . 1 . 1 104 104 GLU CA C 13 56.499 . . . . . . . . 104 E CA . 28045 1 442 . 1 . 1 104 104 GLU CB C 13 29.727 . . . . . . . . 104 E CB . 28045 1 443 . 1 . 1 104 104 GLU N N 15 121.145 . . . . . . . . 104 E N . 28045 1 444 . 1 . 1 105 105 GLU H H 1 8.447 . . . . . . . . 105 E HN . 28045 1 445 . 1 . 1 105 105 GLU C C 13 176.348 . . . . . . . . 105 E C . 28045 1 446 . 1 . 1 105 105 GLU CA C 13 56.643 . . . . . . . . 105 E CA . 28045 1 447 . 1 . 1 105 105 GLU CB C 13 29.715 . . . . . . . . 105 E CB . 28045 1 448 . 1 . 1 105 105 GLU N N 15 121.532 . . . . . . . . 105 E N . 28045 1 449 . 1 . 1 106 106 GLY H H 1 8.435 . . . . . . . . 106 G HN . 28045 1 450 . 1 . 1 106 106 GLY C C 13 172.876 . . . . . . . . 106 G C . 28045 1 451 . 1 . 1 106 106 GLY CA C 13 45.010 . . . . . . . . 106 G CA . 28045 1 452 . 1 . 1 106 106 GLY N N 15 110.174 . . . . . . . . 106 G N . 28045 1 453 . 1 . 1 107 107 ALA H H 1 8.113 . . . . . . . . 107 A HN . 28045 1 454 . 1 . 1 107 107 ALA C C 13 175.034 . . . . . . . . 107 A C . 28045 1 455 . 1 . 1 107 107 ALA CA C 13 50.554 . . . . . . . . 107 A CA . 28045 1 456 . 1 . 1 107 107 ALA CB C 13 18.162 . . . . . . . . 107 A CB . 28045 1 457 . 1 . 1 107 107 ALA N N 15 124.864 . . . . . . . . 107 A N . 28045 1 458 . 1 . 1 108 108 PRO C C 13 176.523 . . . . . . . . 108 P C . 28045 1 459 . 1 . 1 108 108 PRO CA C 13 63.077 . . . . . . . . 108 P CA . 28045 1 460 . 1 . 1 108 108 PRO CB C 13 31.967 . . . . . . . . 108 P CB . 28045 1 461 . 1 . 1 109 109 GLN H H 1 8.574 . . . . . . . . 109 Q HN . 28045 1 462 . 1 . 1 109 109 GLN C C 13 175.450 . . . . . . . . 109 Q C . 28045 1 463 . 1 . 1 109 109 GLN CA C 13 55.721 . . . . . . . . 109 Q CA . 28045 1 464 . 1 . 1 109 109 GLN CB C 13 29.552 . . . . . . . . 109 Q CB . 28045 1 465 . 1 . 1 109 109 GLN N N 15 120.992 . . . . . . . . 109 Q N . 28045 1 466 . 1 . 1 110 110 GLU H H 1 8.501 . . . . . . . . 110 E HN . 28045 1 467 . 1 . 1 110 110 GLU C C 13 176.204 . . . . . . . . 110 E C . 28045 1 468 . 1 . 1 110 110 GLU CA C 13 56.507 . . . . . . . . 110 E CA . 28045 1 469 . 1 . 1 110 110 GLU CB C 13 29.894 . . . . . . . . 110 E CB . 28045 1 470 . 1 . 1 110 110 GLU N N 15 122.171 . . . . . . . . 110 E N . 28045 1 471 . 1 . 1 111 111 GLY H H 1 8.485 . . . . . . . . 111 G HN . 28045 1 472 . 1 . 1 111 111 GLY C C 13 173.309 . . . . . . . . 111 G C . 28045 1 473 . 1 . 1 111 111 GLY CA C 13 45.276 . . . . . . . . 111 G CA . 28045 1 474 . 1 . 1 111 111 GLY N N 15 110.192 . . . . . . . . 111 G N . 28045 1 475 . 1 . 1 112 112 ILE H H 1 7.974 . . . . . . . . 112 I HN . 28045 1 476 . 1 . 1 112 112 ILE C C 13 175.733 . . . . . . . . 112 I C . 28045 1 477 . 1 . 1 112 112 ILE CA C 13 60.993 . . . . . . . . 112 I CA . 28045 1 478 . 1 . 1 112 112 ILE CB C 13 38.597 . . . . . . . . 112 I CB . 28045 1 479 . 1 . 1 112 112 ILE N N 15 119.993 . . . . . . . . 112 I N . 28045 1 480 . 1 . 1 113 113 LEU H H 1 8.386 . . . . . . . . 113 L HN . 28045 1 481 . 1 . 1 113 113 LEU C C 13 176.628 . . . . . . . . 113 L C . 28045 1 482 . 1 . 1 113 113 LEU CA C 13 55.085 . . . . . . . . 113 L CA . 28045 1 483 . 1 . 1 113 113 LEU CB C 13 42.213 . . . . . . . . 113 L CB . 28045 1 484 . 1 . 1 113 113 LEU N N 15 126.564 . . . . . . . . 113 L N . 28045 1 485 . 1 . 1 114 114 GLU H H 1 8.387 . . . . . . . . 114 E HN . 28045 1 486 . 1 . 1 114 114 GLU C C 13 175.198 . . . . . . . . 114 E C . 28045 1 487 . 1 . 1 114 114 GLU CA C 13 56.160 . . . . . . . . 114 E CA . 28045 1 488 . 1 . 1 114 114 GLU CB C 13 29.853 . . . . . . . . 114 E CB . 28045 1 489 . 1 . 1 114 114 GLU N N 15 121.687 . . . . . . . . 114 E N . 28045 1 490 . 1 . 1 115 115 ASP H H 1 8.369 . . . . . . . . 115 D HN . 28045 1 491 . 1 . 1 115 115 ASP C C 13 174.960 . . . . . . . . 115 D C . 28045 1 492 . 1 . 1 115 115 ASP CA C 13 53.934 . . . . . . . . 115 D CA . 28045 1 493 . 1 . 1 115 115 ASP CB C 13 40.383 . . . . . . . . 115 D CB . 28045 1 494 . 1 . 1 115 115 ASP N N 15 120.885 . . . . . . . . 115 D N . 28045 1 495 . 1 . 1 116 116 MET H H 1 8.229 . . . . . . . . 116 M HN . 28045 1 496 . 1 . 1 116 116 MET C C 13 173.489 . . . . . . . . 116 M C . 28045 1 497 . 1 . 1 116 116 MET CA C 13 53.251 . . . . . . . . 116 M CA . 28045 1 498 . 1 . 1 116 116 MET CB C 13 32.422 . . . . . . . . 116 M CB . 28045 1 499 . 1 . 1 116 116 MET N N 15 121.832 . . . . . . . . 116 M N . 28045 1 500 . 1 . 1 117 117 PRO C C 13 176.160 . . . . . . . . 117 P C . 28045 1 501 . 1 . 1 117 117 PRO CA C 13 62.844 . . . . . . . . 117 P CA . 28045 1 502 . 1 . 1 117 117 PRO CB C 13 32.027 . . . . . . . . 117 P CB . 28045 1 503 . 1 . 1 118 118 VAL H H 1 8.290 . . . . . . . . 118 V HN . 28045 1 504 . 1 . 1 118 118 VAL C C 13 175.210 . . . . . . . . 118 V C . 28045 1 505 . 1 . 1 118 118 VAL CA C 13 61.970 . . . . . . . . 118 V CA . 28045 1 506 . 1 . 1 118 118 VAL CB C 13 32.946 . . . . . . . . 118 V CB . 28045 1 507 . 1 . 1 118 118 VAL N N 15 120.734 . . . . . . . . 118 V N . 28045 1 508 . 1 . 1 119 119 ASP H H 1 8.532 . . . . . . . . 119 D HN . 28045 1 509 . 1 . 1 119 119 ASP C C 13 174.019 . . . . . . . . 119 D C . 28045 1 510 . 1 . 1 119 119 ASP CA C 13 51.818 . . . . . . . . 119 D CA . 28045 1 511 . 1 . 1 119 119 ASP CB C 13 40.615 . . . . . . . . 119 D CB . 28045 1 512 . 1 . 1 119 119 ASP N N 15 125.440 . . . . . . . . 119 D N . 28045 1 513 . 1 . 1 120 120 PRO C C 13 176.406 . . . . . . . . 120 P C . 28045 1 514 . 1 . 1 120 120 PRO CA C 13 63.543 . . . . . . . . 120 P CA . 28045 1 515 . 1 . 1 120 120 PRO CB C 13 32.114 . . . . . . . . 120 P CB . 28045 1 516 . 1 . 1 121 121 ASP H H 1 8.381 . . . . . . . . 121 D HN . 28045 1 517 . 1 . 1 121 121 ASP C C 13 175.357 . . . . . . . . 121 D C . 28045 1 518 . 1 . 1 121 121 ASP CA C 13 54.230 . . . . . . . . 121 D CA . 28045 1 519 . 1 . 1 121 121 ASP CB C 13 40.130 . . . . . . . . 121 D CB . 28045 1 520 . 1 . 1 121 121 ASP N N 15 118.736 . . . . . . . . 121 D N . 28045 1 521 . 1 . 1 122 122 ASN H H 1 8.131 . . . . . . . . 122 N HN . 28045 1 522 . 1 . 1 122 122 ASN C C 13 174.864 . . . . . . . . 122 N C . 28045 1 523 . 1 . 1 122 122 ASN CA C 13 53.403 . . . . . . . . 122 N CA . 28045 1 524 . 1 . 1 122 122 ASN CB C 13 39.041 . . . . . . . . 122 N CB . 28045 1 525 . 1 . 1 122 122 ASN N N 15 119.036 . . . . . . . . 122 N N . 28045 1 526 . 1 . 1 123 123 GLU H H 1 8.321 . . . . . . . . 123 E HN . 28045 1 527 . 1 . 1 123 123 GLU C C 13 175.461 . . . . . . . . 123 E C . 28045 1 528 . 1 . 1 123 123 GLU CA C 13 56.551 . . . . . . . . 123 E CA . 28045 1 529 . 1 . 1 123 123 GLU CB C 13 29.238 . . . . . . . . 123 E CB . 28045 1 530 . 1 . 1 123 123 GLU N N 15 121.139 . . . . . . . . 123 E N . 28045 1 531 . 1 . 1 124 124 ALA H H 1 8.227 . . . . . . . . 124 A HN . 28045 1 532 . 1 . 1 124 124 ALA C C 13 176.786 . . . . . . . . 124 A C . 28045 1 533 . 1 . 1 124 124 ALA CA C 13 52.557 . . . . . . . . 124 A CA . 28045 1 534 . 1 . 1 124 124 ALA CB C 13 19.023 . . . . . . . . 124 A CB . 28045 1 535 . 1 . 1 124 124 ALA N N 15 124.111 . . . . . . . . 124 A N . 28045 1 536 . 1 . 1 125 125 TYR H H 1 7.992 . . . . . . . . 125 Y HN . 28045 1 537 . 1 . 1 125 125 TYR C C 13 174.873 . . . . . . . . 125 Y C . 28045 1 538 . 1 . 1 125 125 TYR CA C 13 57.762 . . . . . . . . 125 Y CA . 28045 1 539 . 1 . 1 125 125 TYR CB C 13 38.782 . . . . . . . . 125 Y CB . 28045 1 540 . 1 . 1 125 125 TYR N N 15 119.202 . . . . . . . . 125 Y N . 28045 1 541 . 1 . 1 126 126 GLU H H 1 8.061 . . . . . . . . 126 E HN . 28045 1 542 . 1 . 1 126 126 GLU C C 13 174.823 . . . . . . . . 126 E C . 28045 1 543 . 1 . 1 126 126 GLU CA C 13 55.420 . . . . . . . . 126 E CA . 28045 1 544 . 1 . 1 126 126 GLU CB C 13 29.895 . . . . . . . . 126 E CB . 28045 1 545 . 1 . 1 126 126 GLU N N 15 122.826 . . . . . . . . 126 E N . 28045 1 546 . 1 . 1 127 127 MET H H 1 8.372 . . . . . . . . 127 M HN . 28045 1 547 . 1 . 1 127 127 MET C C 13 173.726 . . . . . . . . 127 M C . 28045 1 548 . 1 . 1 127 127 MET CA C 13 53.340 . . . . . . . . 127 M CA . 28045 1 549 . 1 . 1 127 127 MET CB C 13 32.395 . . . . . . . . 127 M CB . 28045 1 550 . 1 . 1 127 127 MET N N 15 123.368 . . . . . . . . 127 M N . 28045 1 551 . 1 . 1 128 128 PRO C C 13 176.422 . . . . . . . . 128 P C . 28045 1 552 . 1 . 1 128 128 PRO CA C 13 63.171 . . . . . . . . 128 P CA . 28045 1 553 . 1 . 1 128 128 PRO CB C 13 32.080 . . . . . . . . 128 P CB . 28045 1 554 . 1 . 1 129 129 SER H H 1 8.440 . . . . . . . . 129 S HN . 28045 1 555 . 1 . 1 129 129 SER C C 13 174.340 . . . . . . . . 129 S C . 28045 1 556 . 1 . 1 129 129 SER CA C 13 58.404 . . . . . . . . 129 S CA . 28045 1 557 . 1 . 1 129 129 SER CB C 13 63.773 . . . . . . . . 129 S CB . 28045 1 558 . 1 . 1 129 129 SER N N 15 116.221 . . . . . . . . 129 S N . 28045 1 559 . 1 . 1 130 130 GLU H H 1 8.513 . . . . . . . . 130 E HN . 28045 1 560 . 1 . 1 130 130 GLU C C 13 175.807 . . . . . . . . 130 E C . 28045 1 561 . 1 . 1 130 130 GLU CA C 13 56.308 . . . . . . . . 130 E CA . 28045 1 562 . 1 . 1 130 130 GLU CB C 13 29.613 . . . . . . . . 130 E CB . 28045 1 563 . 1 . 1 130 130 GLU N N 15 122.691 . . . . . . . . 130 E N . 28045 1 564 . 1 . 1 131 131 GLU H H 1 8.402 . . . . . . . . 131 E HN . 28045 1 565 . 1 . 1 131 131 GLU C C 13 176.239 . . . . . . . . 131 E C . 28045 1 566 . 1 . 1 131 131 GLU CA C 13 56.585 . . . . . . . . 131 E CA . 28045 1 567 . 1 . 1 131 131 GLU CB C 13 29.607 . . . . . . . . 131 E CB . 28045 1 568 . 1 . 1 131 131 GLU N N 15 121.424 . . . . . . . . 131 E N . 28045 1 569 . 1 . 1 132 132 GLY H H 1 8.397 . . . . . . . . 132 G HN . 28045 1 570 . 1 . 1 132 132 GLY C C 13 173.354 . . . . . . . . 132 G C . 28045 1 571 . 1 . 1 132 132 GLY CA C 13 45.142 . . . . . . . . 132 G CA . 28045 1 572 . 1 . 1 132 132 GLY N N 15 109.860 . . . . . . . . 132 G N . 28045 1 573 . 1 . 1 133 133 TYR H H 1 8.048 . . . . . . . . 133 Y HN . 28045 1 574 . 1 . 1 133 133 TYR C C 13 175.246 . . . . . . . . 133 Y C . 28045 1 575 . 1 . 1 133 133 TYR CA C 13 58.135 . . . . . . . . 133 Y CA . 28045 1 576 . 1 . 1 133 133 TYR CB C 13 38.712 . . . . . . . . 133 Y CB . 28045 1 577 . 1 . 1 133 133 TYR N N 15 120.183 . . . . . . . . 133 Y N . 28045 1 578 . 1 . 1 134 134 GLN H H 1 8.241 . . . . . . . . 134 Q HN . 28045 1 579 . 1 . 1 134 134 GLN C C 13 174.393 . . . . . . . . 134 Q C . 28045 1 580 . 1 . 1 134 134 GLN CA C 13 55.485 . . . . . . . . 134 Q CA . 28045 1 581 . 1 . 1 134 134 GLN CB C 13 29.699 . . . . . . . . 134 Q CB . 28045 1 582 . 1 . 1 134 134 GLN N N 15 122.445 . . . . . . . . 134 Q N . 28045 1 583 . 1 . 1 135 135 ASP H H 1 8.263 . . . . . . . . 135 D HN . 28045 1 584 . 1 . 1 135 135 ASP C C 13 174.699 . . . . . . . . 135 D C . 28045 1 585 . 1 . 1 135 135 ASP CA C 13 53.873 . . . . . . . . 135 D CA . 28045 1 586 . 1 . 1 135 135 ASP CB C 13 40.367 . . . . . . . . 135 D CB . 28045 1 587 . 1 . 1 135 135 ASP N N 15 121.150 . . . . . . . . 135 D N . 28045 1 588 . 1 . 1 136 136 TYR H H 1 8.091 . . . . . . . . 136 Y HN . 28045 1 589 . 1 . 1 136 136 TYR C C 13 174.609 . . . . . . . . 136 Y C . 28045 1 590 . 1 . 1 136 136 TYR CA C 13 57.721 . . . . . . . . 136 Y CA . 28045 1 591 . 1 . 1 136 136 TYR CB C 13 38.891 . . . . . . . . 136 Y CB . 28045 1 592 . 1 . 1 136 136 TYR N N 15 120.988 . . . . . . . . 136 Y N . 28045 1 593 . 1 . 1 137 137 GLU H H 1 8.166 . . . . . . . . 137 E HN . 28045 1 594 . 1 . 1 137 137 GLU C C 13 172.893 . . . . . . . . 137 E C . 28045 1 595 . 1 . 1 137 137 GLU CA C 13 53.237 . . . . . . . . 137 E CA . 28045 1 596 . 1 . 1 137 137 GLU CB C 13 29.374 . . . . . . . . 137 E CB . 28045 1 597 . 1 . 1 137 137 GLU N N 15 124.775 . . . . . . . . 137 E N . 28045 1 598 . 1 . 1 138 138 PRO C C 13 176.285 . . . . . . . . 138 P C . 28045 1 599 . 1 . 1 138 138 PRO CA C 13 62.864 . . . . . . . . 138 P CA . 28045 1 600 . 1 . 1 138 138 PRO CB C 13 32.106 . . . . . . . . 138 P CB . 28045 1 601 . 1 . 1 139 139 GLU H H 1 8.486 . . . . . . . . 139 E HN . 28045 1 602 . 1 . 1 139 139 GLU C C 13 174.701 . . . . . . . . 139 E C . 28045 1 603 . 1 . 1 139 139 GLU CA C 13 56.189 . . . . . . . . 139 E CA . 28045 1 604 . 1 . 1 139 139 GLU CB C 13 29.730 . . . . . . . . 139 E CB . 28045 1 605 . 1 . 1 139 139 GLU N N 15 121.258 . . . . . . . . 139 E N . 28045 1 606 . 1 . 1 140 140 ALA H H 1 8.040 . . . . . . . . 140 A HN . 28045 1 607 . 1 . 1 140 140 ALA C C 13 181.717 . . . . . . . . 140 A C . 28045 1 608 . 1 . 1 140 140 ALA CA C 13 53.653 . . . . . . . . 140 A CA . 28045 1 609 . 1 . 1 140 140 ALA CB C 13 20.027 . . . . . . . . 140 A CB . 28045 1 610 . 1 . 1 140 140 ALA N N 15 130.610 . . . . . . . . 140 A N . 28045 1 stop_ save_