data_52095 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52095 _Entry.Title ; 1H-15N-BEST-TROSY spectra for alpha-synuclein in the presence of NT-domain VAMP2 peptide (aa sequence: NLTSNR) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-08-23 _Entry.Accession_date 2023-08-23 _Entry.Last_release_date 2023-08-23 _Entry.Original_release_date 2023-08-23 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Recombinant [15N]-labeled wild-type human full-length alpha-synuclein (aSYN) was grown in M9 minimal medium supplemented with a vitamin mix, trace elements and the appropriate nitrogen (15NH4) and carbon (12C-glucose). Purified [15N]-labelled aSYN was dialysed into 20 mM phosphate buffer, pH 7.0. 200 mL samples were prepared for NMR spectroscopy containing 40 mM aSYN (wildtype protein). 2H2O (Thermo Scientific Chemicals) was added at 10%. This sample contained NT-domain VAMP2 peptide (aa sequence: NLTSNR) at the respective concentration: 500 mM Assignment of alpha-synuclein peaks was derived from previous studies (Bodner 2010 Biochemistry, doi:10.1021/bi901723p). ; _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 Aishwarya Agarwal . . . . 52095 2 Farheen Raza . . . . 52095 3 Christine Hilcenko . . . . 52095 4 Katherine Stott . . . . 52095 5 Nobuhiro Morone . . . . 52095 6 Alan Warren . J. . . 52095 7 Janin Lautenschlager . . . . 52095 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52095 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 133 52095 '1H chemical shifts' 133 52095 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2024-09-09 2023-08-23 update BMRB 'update entry citation' 52095 1 . . 2024-04-30 2023-08-23 original author 'original release' 52095 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52093 '1H-15N-BEST-TROSY spectra for alpha-synuclein' 52095 BMRB 52094 '1H-15N-BEST-TROSY spectra for alpha-synuclein in the presence of JM-domain VAMP2 peptide (aa sequence: KLKRKY)' 52095 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52095 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38951707 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; VAMP2 regulates phase separation of alpha-synuclein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Cell Biol.' _Citation.Journal_name_full 'Nature Cell Biology' _Citation.Journal_volume 26 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1476-4679 _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 1296 _Citation.Page_last 1308 _Citation.Year 2024 _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 Aishwarya Agarwal A. . . . 52095 1 2 Aswathy Chandran A. . . . 52095 1 3 Farheen Raza F. . . . 52095 1 4 Irina-Maria Ungureanu I. M. . . 52095 1 5 Christine Hilcenko C. . . . 52095 1 6 Katherine Stott K. . . . 52095 1 7 Nicholas Bright N. A. . . 52095 1 8 Nobuhiro Morone N. . . . 52095 1 9 Alan Warren A. J. . . 52095 1 10 Janin Lautenschlager J. . . . 52095 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID "Alpha-synuclein, phase separation, LLPS, VAMP2, Synaptobrevin-2, Parkinson's disease, synucleinopathies" 52095 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52095 _Assembly.ID 1 _Assembly.Name Alpha-synuclein _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14460.16 _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 Alpha-synuclein 1 $entity_1 . . yes native yes no . . . 52095 1 2 'NT-domain VAMP2 peptide' 2 $entity_2 . . no native yes no . . . 52095 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52095 _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 ; MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK 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 1 _Entity.Fragment . _Entity.Mutation 'none, wild type' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14460.16 _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 'Neuronal protein involved in regulation of synaptic vesicle trafficking and subsequent neurotransmitter release.' 52095 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 . 52095 1 2 . ASP . 52095 1 3 . VAL . 52095 1 4 . PHE . 52095 1 5 . MET . 52095 1 6 . LYS . 52095 1 7 . GLY . 52095 1 8 . LEU . 52095 1 9 . SER . 52095 1 10 . LYS . 52095 1 11 . ALA . 52095 1 12 . LYS . 52095 1 13 . GLU . 52095 1 14 . GLY . 52095 1 15 . VAL . 52095 1 16 . VAL . 52095 1 17 . ALA . 52095 1 18 . ALA . 52095 1 19 . ALA . 52095 1 20 . GLU . 52095 1 21 . LYS . 52095 1 22 . THR . 52095 1 23 . LYS . 52095 1 24 . GLN . 52095 1 25 . GLY . 52095 1 26 . VAL . 52095 1 27 . ALA . 52095 1 28 . GLU . 52095 1 29 . ALA . 52095 1 30 . ALA . 52095 1 31 . GLY . 52095 1 32 . LYS . 52095 1 33 . THR . 52095 1 34 . LYS . 52095 1 35 . GLU . 52095 1 36 . GLY . 52095 1 37 . VAL . 52095 1 38 . LEU . 52095 1 39 . TYR . 52095 1 40 . VAL . 52095 1 41 . GLY . 52095 1 42 . SER . 52095 1 43 . LYS . 52095 1 44 . THR . 52095 1 45 . LYS . 52095 1 46 . GLU . 52095 1 47 . GLY . 52095 1 48 . VAL . 52095 1 49 . VAL . 52095 1 50 . HIS . 52095 1 51 . GLY . 52095 1 52 . VAL . 52095 1 53 . ALA . 52095 1 54 . THR . 52095 1 55 . VAL . 52095 1 56 . ALA . 52095 1 57 . GLU . 52095 1 58 . LYS . 52095 1 59 . THR . 52095 1 60 . LYS . 52095 1 61 . GLU . 52095 1 62 . GLN . 52095 1 63 . VAL . 52095 1 64 . THR . 52095 1 65 . ASN . 52095 1 66 . VAL . 52095 1 67 . GLY . 52095 1 68 . GLY . 52095 1 69 . ALA . 52095 1 70 . VAL . 52095 1 71 . VAL . 52095 1 72 . THR . 52095 1 73 . GLY . 52095 1 74 . VAL . 52095 1 75 . THR . 52095 1 76 . ALA . 52095 1 77 . VAL . 52095 1 78 . ALA . 52095 1 79 . GLN . 52095 1 80 . LYS . 52095 1 81 . THR . 52095 1 82 . VAL . 52095 1 83 . GLU . 52095 1 84 . GLY . 52095 1 85 . ALA . 52095 1 86 . GLY . 52095 1 87 . SER . 52095 1 88 . ILE . 52095 1 89 . ALA . 52095 1 90 . ALA . 52095 1 91 . ALA . 52095 1 92 . THR . 52095 1 93 . GLY . 52095 1 94 . PHE . 52095 1 95 . VAL . 52095 1 96 . LYS . 52095 1 97 . LYS . 52095 1 98 . ASP . 52095 1 99 . GLN . 52095 1 100 . LEU . 52095 1 101 . GLY . 52095 1 102 . LYS . 52095 1 103 . ASN . 52095 1 104 . GLU . 52095 1 105 . GLU . 52095 1 106 . GLY . 52095 1 107 . ALA . 52095 1 108 . PRO . 52095 1 109 . GLN . 52095 1 110 . GLU . 52095 1 111 . GLY . 52095 1 112 . ILE . 52095 1 113 . LEU . 52095 1 114 . GLU . 52095 1 115 . ASP . 52095 1 116 . MET . 52095 1 117 . PRO . 52095 1 118 . VAL . 52095 1 119 . ASP . 52095 1 120 . PRO . 52095 1 121 . ASP . 52095 1 122 . ASN . 52095 1 123 . GLU . 52095 1 124 . ALA . 52095 1 125 . TYR . 52095 1 126 . GLU . 52095 1 127 . MET . 52095 1 128 . PRO . 52095 1 129 . SER . 52095 1 130 . GLU . 52095 1 131 . GLU . 52095 1 132 . GLY . 52095 1 133 . TYR . 52095 1 134 . GLN . 52095 1 135 . ASP . 52095 1 136 . TYR . 52095 1 137 . GLU . 52095 1 138 . PRO . 52095 1 139 . GLU . 52095 1 140 . ALA . 52095 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 52095 1 . ASP 2 2 52095 1 . VAL 3 3 52095 1 . PHE 4 4 52095 1 . MET 5 5 52095 1 . LYS 6 6 52095 1 . GLY 7 7 52095 1 . LEU 8 8 52095 1 . SER 9 9 52095 1 . LYS 10 10 52095 1 . ALA 11 11 52095 1 . LYS 12 12 52095 1 . GLU 13 13 52095 1 . GLY 14 14 52095 1 . VAL 15 15 52095 1 . VAL 16 16 52095 1 . ALA 17 17 52095 1 . ALA 18 18 52095 1 . ALA 19 19 52095 1 . GLU 20 20 52095 1 . LYS 21 21 52095 1 . THR 22 22 52095 1 . LYS 23 23 52095 1 . GLN 24 24 52095 1 . GLY 25 25 52095 1 . VAL 26 26 52095 1 . ALA 27 27 52095 1 . GLU 28 28 52095 1 . ALA 29 29 52095 1 . ALA 30 30 52095 1 . GLY 31 31 52095 1 . LYS 32 32 52095 1 . THR 33 33 52095 1 . LYS 34 34 52095 1 . GLU 35 35 52095 1 . GLY 36 36 52095 1 . VAL 37 37 52095 1 . LEU 38 38 52095 1 . TYR 39 39 52095 1 . VAL 40 40 52095 1 . GLY 41 41 52095 1 . SER 42 42 52095 1 . LYS 43 43 52095 1 . THR 44 44 52095 1 . LYS 45 45 52095 1 . GLU 46 46 52095 1 . GLY 47 47 52095 1 . VAL 48 48 52095 1 . VAL 49 49 52095 1 . HIS 50 50 52095 1 . GLY 51 51 52095 1 . VAL 52 52 52095 1 . ALA 53 53 52095 1 . THR 54 54 52095 1 . VAL 55 55 52095 1 . ALA 56 56 52095 1 . GLU 57 57 52095 1 . LYS 58 58 52095 1 . THR 59 59 52095 1 . LYS 60 60 52095 1 . GLU 61 61 52095 1 . GLN 62 62 52095 1 . VAL 63 63 52095 1 . THR 64 64 52095 1 . ASN 65 65 52095 1 . VAL 66 66 52095 1 . GLY 67 67 52095 1 . GLY 68 68 52095 1 . ALA 69 69 52095 1 . VAL 70 70 52095 1 . VAL 71 71 52095 1 . THR 72 72 52095 1 . GLY 73 73 52095 1 . VAL 74 74 52095 1 . THR 75 75 52095 1 . ALA 76 76 52095 1 . VAL 77 77 52095 1 . ALA 78 78 52095 1 . GLN 79 79 52095 1 . LYS 80 80 52095 1 . THR 81 81 52095 1 . VAL 82 82 52095 1 . GLU 83 83 52095 1 . GLY 84 84 52095 1 . ALA 85 85 52095 1 . GLY 86 86 52095 1 . SER 87 87 52095 1 . ILE 88 88 52095 1 . ALA 89 89 52095 1 . ALA 90 90 52095 1 . ALA 91 91 52095 1 . THR 92 92 52095 1 . GLY 93 93 52095 1 . PHE 94 94 52095 1 . VAL 95 95 52095 1 . LYS 96 96 52095 1 . LYS 97 97 52095 1 . ASP 98 98 52095 1 . GLN 99 99 52095 1 . LEU 100 100 52095 1 . GLY 101 101 52095 1 . LYS 102 102 52095 1 . ASN 103 103 52095 1 . GLU 104 104 52095 1 . GLU 105 105 52095 1 . GLY 106 106 52095 1 . ALA 107 107 52095 1 . PRO 108 108 52095 1 . GLN 109 109 52095 1 . GLU 110 110 52095 1 . GLY 111 111 52095 1 . ILE 112 112 52095 1 . LEU 113 113 52095 1 . GLU 114 114 52095 1 . ASP 115 115 52095 1 . MET 116 116 52095 1 . PRO 117 117 52095 1 . VAL 118 118 52095 1 . ASP 119 119 52095 1 . PRO 120 120 52095 1 . ASP 121 121 52095 1 . ASN 122 122 52095 1 . GLU 123 123 52095 1 . ALA 124 124 52095 1 . TYR 125 125 52095 1 . GLU 126 126 52095 1 . MET 127 127 52095 1 . PRO 128 128 52095 1 . SER 129 129 52095 1 . GLU 130 130 52095 1 . GLU 131 131 52095 1 . GLY 132 132 52095 1 . TYR 133 133 52095 1 . GLN 134 134 52095 1 . ASP 135 135 52095 1 . TYR 136 136 52095 1 . GLU 137 137 52095 1 . PRO 138 138 52095 1 . GLU 139 139 52095 1 . ALA 140 140 52095 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52095 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; NLTSNR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 6 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . ASN . 52095 2 2 . LEU . 52095 2 3 . THR . 52095 2 4 . SER . 52095 2 5 . ASN . 52095 2 6 . ARG . 52095 2 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 . ASN 1 1 52095 2 . LEU 2 2 52095 2 . THR 3 3 52095 2 . SER 4 4 52095 2 . ASN 5 5 52095 2 . ARG 6 6 52095 2 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 52095 _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 . . . . . . . . . . . SNCA . 52095 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 52095 _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(DE3) . . plasmid . . pET28 . . . 52095 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52095 _Sample.ID 1 _Sample.Name Alpha-synuclein _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Alpha-synuclein with 500 uM NT peptide (5 uL 20 mM peptide, 0 uL H2O in 200 uL sample as solvent control).' _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 Alpha-synuclein '[U-100% 15N]' . . 1 $entity_1 . . 40 . . uM . . . . 52095 1 2 peptide 'natural abundance' . . 2 $entity_2 . . 40 . . uM . . . . 52095 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52095 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 52095 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 52095 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'aSYN 500 uM NT' _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' 20 . mM 52095 1 pH 7.0 . pH 52095 1 pressure 1 . atm 52095 1 temperature 298 . K 52095 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52095 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52095 1 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 52095 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52095 _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 TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52095 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 52095 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name aSYN _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 H 1 water protons . . . . ppm 0.00 internal direct 1 . . . . . 52095 1 N 15 water protons . . . . ppm 0.00 internal indirect 0.101329188 . . . . . 52095 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 52095 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'aSYN 500 uM NT' _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 ; Assignment of alpha-synuclein peaks was derived from previous study (Bodner 2010 Biochemistry, doi:10.1021/bi901723p). ; _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 TROSY' . . . 52095 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52095 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 VAL H H 1 8.162 . . . . . . . . 3 V H . 52095 1 2 . 1 . 1 3 3 VAL N N 15 120.094 . . . . . . . . 3 V N . 52095 1 3 . 1 . 1 4 4 PHE H H 1 8.263 . . . . . . . . 4 F H . 52095 1 4 . 1 . 1 4 4 PHE N N 15 123.170 . . . . . . . . 4 F N . 52095 1 5 . 1 . 1 5 5 MET H H 1 8.149 . . . . . . . . 5 M H . 52095 1 6 . 1 . 1 5 5 MET N N 15 121.984 . . . . . . . . 5 M N . 52095 1 7 . 1 . 1 6 6 LYS H H 1 8.200 . . . . . . . . 6 K H . 52095 1 8 . 1 . 1 6 6 LYS N N 15 122.350 . . . . . . . . 6 K N . 52095 1 9 . 1 . 1 7 7 GLY H H 1 8.364 . . . . . . . . 7 G H . 52095 1 10 . 1 . 1 7 7 GLY N N 15 109.671 . . . . . . . . 7 G N . 52095 1 11 . 1 . 1 8 8 LEU H H 1 7.993 . . . . . . . . 8 L H . 52095 1 12 . 1 . 1 8 8 LEU N N 15 121.424 . . . . . . . . 8 L N . 52095 1 13 . 1 . 1 9 9 SER H H 1 8.279 . . . . . . . . 9 S H . 52095 1 14 . 1 . 1 9 9 SER N N 15 116.530 . . . . . . . . 9 S N . 52095 1 15 . 1 . 1 10 10 LYS H H 1 8.305 . . . . . . . . 10 K H . 52095 1 16 . 1 . 1 10 10 LYS N N 15 123.441 . . . . . . . . 10 K N . 52095 1 17 . 1 . 1 11 11 ALA H H 1 8.225 . . . . . . . . 11 A H . 52095 1 18 . 1 . 1 11 11 ALA N N 15 125.064 . . . . . . . . 11 A N . 52095 1 19 . 1 . 1 12 12 LYS H H 1 8.266 . . . . . . . . 12 K H . 52095 1 20 . 1 . 1 12 12 LYS N N 15 120.662 . . . . . . . . 12 K N . 52095 1 21 . 1 . 1 13 13 GLU H H 1 8.372 . . . . . . . . 13 E H . 52095 1 22 . 1 . 1 13 13 GLU N N 15 121.962 . . . . . . . . 13 E N . 52095 1 23 . 1 . 1 14 14 GLY H H 1 8.388 . . . . . . . . 14 G H . 52095 1 24 . 1 . 1 14 14 GLY N N 15 109.855 . . . . . . . . 14 G N . 52095 1 25 . 1 . 1 15 15 VAL H H 1 7.906 . . . . . . . . 15 V H . 52095 1 26 . 1 . 1 15 15 VAL N N 15 119.915 . . . . . . . . 15 V N . 52095 1 27 . 1 . 1 16 16 VAL H H 1 8.206 . . . . . . . . 16 V H . 52095 1 28 . 1 . 1 16 16 VAL N N 15 124.861 . . . . . . . . 16 V N . 52095 1 29 . 1 . 1 17 17 ALA H H 1 8.366 . . . . . . . . 17 A H . 52095 1 30 . 1 . 1 17 17 ALA N N 15 128.220 . . . . . . . . 17 A N . 52095 1 31 . 1 . 1 18 18 ALA H H 1 8.238 . . . . . . . . 18 A H . 52095 1 32 . 1 . 1 18 18 ALA N N 15 123.508 . . . . . . . . 18 A N . 52095 1 33 . 1 . 1 19 19 ALA H H 1 8.208 . . . . . . . . 19 A H . 52095 1 34 . 1 . 1 19 19 ALA N N 15 122.881 . . . . . . . . 19 A N . 52095 1 35 . 1 . 1 20 20 GLU H H 1 8.265 . . . . . . . . 20 E H . 52095 1 36 . 1 . 1 20 20 GLU N N 15 119.862 . . . . . . . . 20 E N . 52095 1 37 . 1 . 1 21 21 LYS H H 1 8.266 . . . . . . . . 21 K H . 52095 1 38 . 1 . 1 21 21 LYS N N 15 121.998 . . . . . . . . 21 K N . 52095 1 39 . 1 . 1 22 22 THR H H 1 8.053 . . . . . . . . 22 T H . 52095 1 40 . 1 . 1 22 22 THR N N 15 114.884 . . . . . . . . 22 T N . 52095 1 41 . 1 . 1 23 23 LYS H H 1 8.273 . . . . . . . . 23 K H . 52095 1 42 . 1 . 1 23 23 LYS N N 15 123.532 . . . . . . . . 23 K N . 52095 1 43 . 1 . 1 24 24 GLN H H 1 8.342 . . . . . . . . 24 Q H . 52095 1 44 . 1 . 1 24 24 GLN N N 15 121.514 . . . . . . . . 24 Q N . 52095 1 45 . 1 . 1 25 25 GLY H H 1 8.432 . . . . . . . . 25 G H . 52095 1 46 . 1 . 1 25 25 GLY N N 15 110.382 . . . . . . . . 25 G N . 52095 1 47 . 1 . 1 26 26 VAL H H 1 7.944 . . . . . . . . 26 V H . 52095 1 48 . 1 . 1 26 26 VAL N N 15 119.502 . . . . . . . . 26 V N . 52095 1 49 . 1 . 1 27 27 ALA H H 1 8.360 . . . . . . . . 27 A H . 52095 1 50 . 1 . 1 27 27 ALA N N 15 127.218 . . . . . . . . 27 A N . 52095 1 51 . 1 . 1 28 28 GLU H H 1 8.334 . . . . . . . . 28 E H . 52095 1 52 . 1 . 1 28 28 GLU N N 15 120.380 . . . . . . . . 28 E N . 52095 1 53 . 1 . 1 29 29 ALA H H 1 8.232 . . . . . . . . 29 A H . 52095 1 54 . 1 . 1 29 29 ALA N N 15 124.747 . . . . . . . . 29 A N . 52095 1 55 . 1 . 1 30 30 ALA H H 1 8.164 . . . . . . . . 30 A H . 52095 1 56 . 1 . 1 30 30 ALA N N 15 122.850 . . . . . . . . 30 A N . 52095 1 57 . 1 . 1 31 31 GLY H H 1 8.253 . . . . . . . . 31 G H . 52095 1 58 . 1 . 1 31 31 GLY N N 15 107.637 . . . . . . . . 31 G N . 52095 1 59 . 1 . 1 32 32 LYS H H 1 8.051 . . . . . . . . 32 K H . 52095 1 60 . 1 . 1 32 32 LYS N N 15 120.543 . . . . . . . . 32 K N . 52095 1 61 . 1 . 1 33 33 THR H H 1 8.159 . . . . . . . . 33 T H . 52095 1 62 . 1 . 1 33 33 THR N N 15 115.315 . . . . . . . . 33 T N . 52095 1 63 . 1 . 1 34 34 LYS H H 1 8.408 . . . . . . . . 34 K H . 52095 1 64 . 1 . 1 34 34 LYS N N 15 123.625 . . . . . . . . 34 K N . 52095 1 65 . 1 . 1 35 35 GLU H H 1 8.413 . . . . . . . . 35 E H . 52095 1 66 . 1 . 1 35 35 GLU N N 15 121.977 . . . . . . . . 35 E N . 52095 1 67 . 1 . 1 36 36 GLY H H 1 8.386 . . . . . . . . 36 G H . 52095 1 68 . 1 . 1 36 36 GLY N N 15 109.772 . . . . . . . . 36 G N . 52095 1 69 . 1 . 1 37 37 VAL H H 1 7.832 . . . . . . . . 37 V H . 52095 1 70 . 1 . 1 37 37 VAL N N 15 119.342 . . . . . . . . 37 V N . 52095 1 71 . 1 . 1 38 38 LEU H H 1 8.209 . . . . . . . . 38 L H . 52095 1 72 . 1 . 1 38 38 LEU N N 15 125.605 . . . . . . . . 38 L N . 52095 1 73 . 1 . 1 39 39 TYR H H 1 8.194 . . . . . . . . 39 Y H . 52095 1 74 . 1 . 1 39 39 TYR N N 15 122.182 . . . . . . . . 39 Y N . 52095 1 75 . 1 . 1 40 40 VAL H H 1 8.023 . . . . . . . . 40 V H . 52095 1 76 . 1 . 1 40 40 VAL N N 15 122.918 . . . . . . . . 40 V N . 52095 1 77 . 1 . 1 41 41 GLY H H 1 7.996 . . . . . . . . 41 G H . 52095 1 78 . 1 . 1 41 41 GLY N N 15 111.926 . . . . . . . . 41 G N . 52095 1 79 . 1 . 1 42 42 SER H H 1 8.206 . . . . . . . . 42 S H . 52095 1 80 . 1 . 1 42 42 SER N N 15 115.509 . . . . . . . . 42 S N . 52095 1 81 . 1 . 1 43 43 LYS H H 1 8.436 . . . . . . . . 43 K H . 52095 1 82 . 1 . 1 43 43 LYS N N 15 123.269 . . . . . . . . 43 K N . 52095 1 83 . 1 . 1 44 44 THR H H 1 8.115 . . . . . . . . 44 T H . 52095 1 84 . 1 . 1 44 44 THR N N 15 115.212 . . . . . . . . 44 T N . 52095 1 85 . 1 . 1 45 45 LYS H H 1 8.361 . . . . . . . . 45 K H . 52095 1 86 . 1 . 1 45 45 LYS N N 15 123.544 . . . . . . . . 45 K N . 52095 1 87 . 1 . 1 46 46 GLU H H 1 8.389 . . . . . . . . 46 E H . 52095 1 88 . 1 . 1 46 46 GLU N N 15 121.839 . . . . . . . . 46 E N . 52095 1 89 . 1 . 1 47 47 GLY H H 1 8.367 . . . . . . . . 47 G H . 52095 1 90 . 1 . 1 47 47 GLY N N 15 109.810 . . . . . . . . 47 G N . 52095 1 91 . 1 . 1 48 48 VAL H H 1 7.842 . . . . . . . . 48 V H . 52095 1 92 . 1 . 1 48 48 VAL N N 15 119.720 . . . . . . . . 48 V N . 52095 1 93 . 1 . 1 49 49 VAL H H 1 8.220 . . . . . . . . 49 V H . 52095 1 94 . 1 . 1 49 49 VAL N N 15 124.762 . . . . . . . . 49 V N . 52095 1 95 . 1 . 1 50 50 HIS H H 1 8.600 . . . . . . . . 50 H H . 52095 1 96 . 1 . 1 50 50 HIS N N 15 123.202 . . . . . . . . 50 H N . 52095 1 97 . 1 . 1 51 51 GLY H H 1 8.422 . . . . . . . . 51 G H . 52095 1 98 . 1 . 1 51 51 GLY N N 15 110.359 . . . . . . . . 51 G N . 52095 1 99 . 1 . 1 52 52 VAL H H 1 8.016 . . . . . . . . 52 V H . 52095 1 100 . 1 . 1 52 52 VAL N N 15 119.313 . . . . . . . . 52 V N . 52095 1 101 . 1 . 1 53 53 ALA H H 1 8.417 . . . . . . . . 53 A H . 52095 1 102 . 1 . 1 53 53 ALA N N 15 127.934 . . . . . . . . 53 A N . 52095 1 103 . 1 . 1 54 54 THR H H 1 8.141 . . . . . . . . 54 T H . 52095 1 104 . 1 . 1 54 54 THR N N 15 114.544 . . . . . . . . 54 T N . 52095 1 105 . 1 . 1 55 55 VAL H H 1 8.154 . . . . . . . . 55 V H . 52095 1 106 . 1 . 1 55 55 VAL N N 15 122.685 . . . . . . . . 55 V N . 52095 1 107 . 1 . 1 56 56 ALA H H 1 8.342 . . . . . . . . 56 A H . 52095 1 108 . 1 . 1 56 56 ALA N N 15 127.854 . . . . . . . . 56 A N . 52095 1 109 . 1 . 1 57 57 GLU H H 1 8.300 . . . . . . . . 57 E H . 52095 1 110 . 1 . 1 57 57 GLU N N 15 120.671 . . . . . . . . 57 E N . 52095 1 111 . 1 . 1 58 58 LYS H H 1 8.352 . . . . . . . . 58 K H . 52095 1 112 . 1 . 1 58 58 LYS N N 15 122.528 . . . . . . . . 58 K N . 52095 1 113 . 1 . 1 59 59 THR H H 1 8.127 . . . . . . . . 59 T H . 52095 1 114 . 1 . 1 59 59 THR N N 15 115.559 . . . . . . . . 59 T N . 52095 1 115 . 1 . 1 60 60 LYS H H 1 8.317 . . . . . . . . 60 K H . 52095 1 116 . 1 . 1 60 60 LYS N N 15 123.417 . . . . . . . . 60 K N . 52095 1 117 . 1 . 1 61 61 GLU H H 1 8.368 . . . . . . . . 61 E H . 52095 1 118 . 1 . 1 61 61 GLU N N 15 121.845 . . . . . . . . 61 E N . 52095 1 119 . 1 . 1 62 62 GLN H H 1 8.354 . . . . . . . . 62 Q H . 52095 1 120 . 1 . 1 62 62 GLN N N 15 121.507 . . . . . . . . 62 Q N . 52095 1 121 . 1 . 1 63 63 VAL H H 1 8.198 . . . . . . . . 63 V H . 52095 1 122 . 1 . 1 63 63 VAL N N 15 121.635 . . . . . . . . 63 V N . 52095 1 123 . 1 . 1 64 64 THR H H 1 8.222 . . . . . . . . 64 T H . 52095 1 124 . 1 . 1 64 64 THR N N 15 117.783 . . . . . . . . 64 T N . 52095 1 125 . 1 . 1 65 65 ASN H H 1 8.483 . . . . . . . . 65 N H . 52095 1 126 . 1 . 1 65 65 ASN N N 15 121.696 . . . . . . . . 65 N N . 52095 1 127 . 1 . 1 66 66 VAL H H 1 8.160 . . . . . . . . 66 V H . 52095 1 128 . 1 . 1 66 66 VAL N N 15 120.511 . . . . . . . . 66 V N . 52095 1 129 . 1 . 1 67 67 GLY H H 1 8.484 . . . . . . . . 67 G H . 52095 1 130 . 1 . 1 67 67 GLY N N 15 112.438 . . . . . . . . 67 G N . 52095 1 131 . 1 . 1 68 68 GLY H H 1 8.168 . . . . . . . . 68 G H . 52095 1 132 . 1 . 1 68 68 GLY N N 15 108.685 . . . . . . . . 68 G N . 52095 1 133 . 1 . 1 69 69 ALA H H 1 8.101 . . . . . . . . 69 A H . 52095 1 134 . 1 . 1 69 69 ALA N N 15 123.609 . . . . . . . . 69 A N . 52095 1 135 . 1 . 1 70 70 VAL H H 1 8.136 . . . . . . . . 70 V H . 52095 1 136 . 1 . 1 70 70 VAL N N 15 120.232 . . . . . . . . 70 V N . 52095 1 137 . 1 . 1 71 71 VAL H H 1 8.307 . . . . . . . . 71 V H . 52095 1 138 . 1 . 1 71 71 VAL N N 15 125.064 . . . . . . . . 71 V N . 52095 1 139 . 1 . 1 72 72 THR H H 1 8.226 . . . . . . . . 72 T H . 52095 1 140 . 1 . 1 72 72 THR N N 15 118.342 . . . . . . . . 72 T N . 52095 1 141 . 1 . 1 73 73 GLY H H 1 8.366 . . . . . . . . 73 G H . 52095 1 142 . 1 . 1 73 73 GLY N N 15 111.167 . . . . . . . . 73 G N . 52095 1 143 . 1 . 1 74 74 VAL H H 1 8.008 . . . . . . . . 74 V H . 52095 1 144 . 1 . 1 74 74 VAL N N 15 119.304 . . . . . . . . 74 V N . 52095 1 145 . 1 . 1 75 75 THR H H 1 8.216 . . . . . . . . 75 T H . 52095 1 146 . 1 . 1 75 75 THR N N 15 118.561 . . . . . . . . 75 T N . 52095 1 147 . 1 . 1 76 76 ALA H H 1 8.288 . . . . . . . . 76 A H . 52095 1 148 . 1 . 1 76 76 ALA N N 15 127.136 . . . . . . . . 76 A N . 52095 1 149 . 1 . 1 77 77 VAL H H 1 8.056 . . . . . . . . 77 V H . 52095 1 150 . 1 . 1 77 77 VAL N N 15 119.742 . . . . . . . . 77 V N . 52095 1 151 . 1 . 1 78 78 ALA H H 1 8.323 . . . . . . . . 78 A H . 52095 1 152 . 1 . 1 78 78 ALA N N 15 127.885 . . . . . . . . 78 A N . 52095 1 153 . 1 . 1 79 79 GLN H H 1 8.306 . . . . . . . . 79 Q H . 52095 1 154 . 1 . 1 79 79 GLN N N 15 120.097 . . . . . . . . 79 Q N . 52095 1 155 . 1 . 1 80 80 LYS H H 1 8.358 . . . . . . . . 80 K H . 52095 1 156 . 1 . 1 80 80 LYS N N 15 123.020 . . . . . . . . 80 K N . 52095 1 157 . 1 . 1 81 81 THR H H 1 8.213 . . . . . . . . 81 T H . 52095 1 158 . 1 . 1 81 81 THR N N 15 116.618 . . . . . . . . 81 T N . 52095 1 159 . 1 . 1 82 82 VAL H H 1 8.218 . . . . . . . . 82 V H . 52095 1 160 . 1 . 1 82 82 VAL N N 15 122.691 . . . . . . . . 82 V N . 52095 1 161 . 1 . 1 83 83 GLU H H 1 8.501 . . . . . . . . 83 E H . 52095 1 162 . 1 . 1 83 83 GLU N N 15 125.069 . . . . . . . . 83 E N . 52095 1 163 . 1 . 1 84 84 GLY H H 1 8.440 . . . . . . . . 84 G H . 52095 1 164 . 1 . 1 84 84 GLY N N 15 110.515 . . . . . . . . 84 G N . 52095 1 165 . 1 . 1 85 85 ALA H H 1 8.191 . . . . . . . . 85 A H . 52095 1 166 . 1 . 1 85 85 ALA N N 15 123.836 . . . . . . . . 85 A N . 52095 1 167 . 1 . 1 86 86 GLY H H 1 8.422 . . . . . . . . 86 G H . 52095 1 168 . 1 . 1 86 86 GLY N N 15 108.013 . . . . . . . . 86 G N . 52095 1 169 . 1 . 1 87 87 SER H H 1 8.093 . . . . . . . . 87 S H . 52095 1 170 . 1 . 1 87 87 SER N N 15 115.547 . . . . . . . . 87 S N . 52095 1 171 . 1 . 1 88 88 ILE H H 1 8.122 . . . . . . . . 88 I H . 52095 1 172 . 1 . 1 88 88 ILE N N 15 122.547 . . . . . . . . 88 I N . 52095 1 173 . 1 . 1 89 89 ALA H H 1 8.272 . . . . . . . . 89 A H . 52095 1 174 . 1 . 1 89 89 ALA N N 15 127.837 . . . . . . . . 89 A N . 52095 1 175 . 1 . 1 90 90 ALA H H 1 8.131 . . . . . . . . 90 A H . 52095 1 176 . 1 . 1 90 90 ALA N N 15 123.164 . . . . . . . . 90 A N . 52095 1 177 . 1 . 1 91 91 ALA H H 1 8.216 . . . . . . . . 91 A H . 52095 1 178 . 1 . 1 91 91 ALA N N 15 123.241 . . . . . . . . 91 A N . 52095 1 179 . 1 . 1 92 92 THR H H 1 8.014 . . . . . . . . 92 T H . 52095 1 180 . 1 . 1 92 92 THR N N 15 112.380 . . . . . . . . 92 T N . 52095 1 181 . 1 . 1 93 93 GLY H H 1 8.237 . . . . . . . . 93 G H . 52095 1 182 . 1 . 1 93 93 GLY N N 15 110.514 . . . . . . . . 93 G N . 52095 1 183 . 1 . 1 94 94 PHE H H 1 8.017 . . . . . . . . 94 F H . 52095 1 184 . 1 . 1 94 94 PHE N N 15 120.165 . . . . . . . . 94 F N . 52095 1 185 . 1 . 1 95 95 VAL H H 1 7.993 . . . . . . . . 95 V H . 52095 1 186 . 1 . 1 95 95 VAL N N 15 123.365 . . . . . . . . 95 V N . 52095 1 187 . 1 . 1 96 96 LYS H H 1 8.326 . . . . . . . . 96 K H . 52095 1 188 . 1 . 1 96 96 LYS N N 15 126.200 . . . . . . . . 96 K N . 52095 1 189 . 1 . 1 97 97 LYS H H 1 8.411 . . . . . . . . 97 K H . 52095 1 190 . 1 . 1 97 97 LYS N N 15 123.586 . . . . . . . . 97 K N . 52095 1 191 . 1 . 1 98 98 ASP H H 1 8.341 . . . . . . . . 98 D H . 52095 1 192 . 1 . 1 98 98 ASP N N 15 121.059 . . . . . . . . 98 D N . 52095 1 193 . 1 . 1 99 99 GLN H H 1 8.274 . . . . . . . . 99 Q H . 52095 1 194 . 1 . 1 99 99 GLN N N 15 119.989 . . . . . . . . 99 Q N . 52095 1 195 . 1 . 1 100 100 LEU H H 1 8.232 . . . . . . . . 100 L H . 52095 1 196 . 1 . 1 100 100 LEU N N 15 122.669 . . . . . . . . 100 L N . 52095 1 197 . 1 . 1 101 101 GLY H H 1 8.405 . . . . . . . . 101 G H . 52095 1 198 . 1 . 1 101 101 GLY N N 15 109.621 . . . . . . . . 101 G N . 52095 1 199 . 1 . 1 102 102 LYS H H 1 8.144 . . . . . . . . 102 K H . 52095 1 200 . 1 . 1 102 102 LYS N N 15 120.607 . . . . . . . . 102 K N . 52095 1 201 . 1 . 1 103 103 ASN H H 1 8.553 . . . . . . . . 103 N H . 52095 1 202 . 1 . 1 103 103 ASN N N 15 119.905 . . . . . . . . 103 N N . 52095 1 203 . 1 . 1 104 104 GLU H H 1 8.425 . . . . . . . . 104 E H . 52095 1 204 . 1 . 1 104 104 GLU N N 15 121.235 . . . . . . . . 104 E N . 52095 1 205 . 1 . 1 105 105 GLU H H 1 8.399 . . . . . . . . 105 E H . 52095 1 206 . 1 . 1 105 105 GLU N N 15 121.625 . . . . . . . . 105 E N . 52095 1 207 . 1 . 1 106 106 GLY H H 1 8.358 . . . . . . . . 106 G H . 52095 1 208 . 1 . 1 106 106 GLY N N 15 110.068 . . . . . . . . 106 G N . 52095 1 209 . 1 . 1 107 107 ALA H H 1 8.042 . . . . . . . . 107 A H . 52095 1 210 . 1 . 1 107 107 ALA N N 15 124.807 . . . . . . . . 107 A N . 52095 1 211 . 1 . 1 109 109 GLN H H 1 8.508 . . . . . . . . 109 Q H . 52095 1 212 . 1 . 1 109 109 GLN N N 15 121.026 . . . . . . . . 109 Q N . 52095 1 213 . 1 . 1 110 110 GLU H H 1 8.452 . . . . . . . . 110 E H . 52095 1 214 . 1 . 1 110 110 GLU N N 15 122.355 . . . . . . . . 110 E N . 52095 1 215 . 1 . 1 111 111 GLY H H 1 8.410 . . . . . . . . 111 G H . 52095 1 216 . 1 . 1 111 111 GLY N N 15 110.083 . . . . . . . . 111 G N . 52095 1 217 . 1 . 1 112 112 ILE H H 1 7.926 . . . . . . . . 112 I H . 52095 1 218 . 1 . 1 112 112 ILE N N 15 119.997 . . . . . . . . 112 I N . 52095 1 219 . 1 . 1 113 113 LEU H H 1 8.337 . . . . . . . . 113 L H . 52095 1 220 . 1 . 1 113 113 LEU N N 15 126.934 . . . . . . . . 113 L N . 52095 1 221 . 1 . 1 114 114 GLU H H 1 8.360 . . . . . . . . 114 E H . 52095 1 222 . 1 . 1 114 114 GLU N N 15 122.168 . . . . . . . . 114 E N . 52095 1 223 . 1 . 1 115 115 ASP H H 1 8.289 . . . . . . . . 115 D H . 52095 1 224 . 1 . 1 115 115 ASP N N 15 121.324 . . . . . . . . 115 D N . 52095 1 225 . 1 . 1 116 116 MET H H 1 8.190 . . . . . . . . 116 M H . 52095 1 226 . 1 . 1 116 116 MET N N 15 121.891 . . . . . . . . 116 M N . 52095 1 227 . 1 . 1 118 118 VAL H H 1 8.214 . . . . . . . . 118 V H . 52095 1 228 . 1 . 1 118 118 VAL N N 15 120.599 . . . . . . . . 118 V N . 52095 1 229 . 1 . 1 119 119 ASP H H 1 8.442 . . . . . . . . 119 D H . 52095 1 230 . 1 . 1 119 119 ASP N N 15 125.859 . . . . . . . . 119 D N . 52095 1 231 . 1 . 1 121 121 ASP H H 1 8.325 . . . . . . . . 121 D H . 52095 1 232 . 1 . 1 121 121 ASP N N 15 119.384 . . . . . . . . 121 D N . 52095 1 233 . 1 . 1 122 122 ASN H H 1 8.085 . . . . . . . . 122 N H . 52095 1 234 . 1 . 1 122 122 ASN N N 15 119.015 . . . . . . . . 122 N N . 52095 1 235 . 1 . 1 123 123 GLU H H 1 8.302 . . . . . . . . 123 E H . 52095 1 236 . 1 . 1 123 123 GLU N N 15 121.552 . . . . . . . . 123 E N . 52095 1 237 . 1 . 1 124 124 ALA H H 1 8.150 . . . . . . . . 124 A H . 52095 1 238 . 1 . 1 124 124 ALA N N 15 124.456 . . . . . . . . 124 A N . 52095 1 239 . 1 . 1 125 125 TYR H H 1 7.968 . . . . . . . . 125 Y H . 52095 1 240 . 1 . 1 125 125 TYR N N 15 119.356 . . . . . . . . 125 Y N . 52095 1 241 . 1 . 1 126 126 GLU H H 1 8.095 . . . . . . . . 126 E H . 52095 1 242 . 1 . 1 126 126 GLU N N 15 123.349 . . . . . . . . 126 E N . 52095 1 243 . 1 . 1 127 127 MET H H 1 8.365 . . . . . . . . 127 M H . 52095 1 244 . 1 . 1 127 127 MET N N 15 123.800 . . . . . . . . 127 M N . 52095 1 245 . 1 . 1 129 129 SER H H 1 8.422 . . . . . . . . 129 S H . 52095 1 246 . 1 . 1 129 129 SER N N 15 116.661 . . . . . . . . 129 S N . 52095 1 247 . 1 . 1 130 130 GLU H H 1 8.517 . . . . . . . . 130 E H . 52095 1 248 . 1 . 1 130 130 GLU N N 15 123.158 . . . . . . . . 130 E N . 52095 1 249 . 1 . 1 131 131 GLU H H 1 8.407 . . . . . . . . 131 E H . 52095 1 250 . 1 . 1 131 131 GLU N N 15 121.803 . . . . . . . . 131 E N . 52095 1 251 . 1 . 1 132 132 GLY H H 1 8.347 . . . . . . . . 132 G H . 52095 1 252 . 1 . 1 132 132 GLY N N 15 109.804 . . . . . . . . 132 G N . 52095 1 253 . 1 . 1 133 133 TYR H H 1 7.976 . . . . . . . . 133 Y H . 52095 1 254 . 1 . 1 133 133 TYR N N 15 119.913 . . . . . . . . 133 Y N . 52095 1 255 . 1 . 1 134 134 GLN H H 1 8.167 . . . . . . . . 134 Q H . 52095 1 256 . 1 . 1 134 134 GLN N N 15 122.354 . . . . . . . . 134 Q N . 52095 1 257 . 1 . 1 135 135 ASP H H 1 8.185 . . . . . . . . 135 D H . 52095 1 258 . 1 . 1 135 135 ASP N N 15 121.679 . . . . . . . . 135 D N . 52095 1 259 . 1 . 1 136 136 TYR H H 1 7.984 . . . . . . . . 136 Y H . 52095 1 260 . 1 . 1 136 136 TYR N N 15 120.393 . . . . . . . . 136 Y N . 52095 1 261 . 1 . 1 137 137 GLU H H 1 8.206 . . . . . . . . 137 E H . 52095 1 262 . 1 . 1 137 137 GLU N N 15 125.254 . . . . . . . . 137 E N . 52095 1 263 . 1 . 1 139 139 GLU H H 1 8.450 . . . . . . . . 139 E H . 52095 1 264 . 1 . 1 139 139 GLU N N 15 121.480 . . . . . . . . 139 E N . 52095 1 265 . 1 . 1 140 140 ALA H H 1 7.921 . . . . . . . . 140 A H . 52095 1 266 . 1 . 1 140 140 ALA N N 15 130.799 . . . . . . . . 140 A N . 52095 1 stop_ save_